76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.029325425463
  N      -2.971111     -3.498495      2.544931
  C      -2.371185     -4.241191      1.439095
  C      -1.909243     -5.599039      1.948585
  N      -2.958741     -6.185001      2.813664
  C      -4.066987     -6.708783      1.972546
  C      -5.396033     -6.276629      2.593561
  N      -5.230756     -4.943870      3.136548
  Mo     -3.588246     -4.560643      4.110640
  N      -2.283719     -5.593451      5.230010
  C      -1.498199     -6.692086      4.693097
  C      -2.370681     -7.294971      3.595876
  H      -1.300149     -7.442492      5.467196
  H      -0.528948     -6.355233      4.302285
  H      -3.191478     -7.850679      4.065245
  H      -1.796279     -7.968558      2.949882
  H      -6.196552     -6.325672      1.851077
  H      -5.668204     -6.937290      3.432623
  H      -4.002257     -6.285852      0.968940
  H      -4.013430     -7.797128      1.888480
  H      -1.507213     -3.704178      1.033164
  H      -3.112463     -4.356186      0.637650
  H      -0.998016     -5.460181      2.537381
  H      -1.682534     -6.265627      1.109111
  C      -3.271806     -2.206898      2.278943
  C      -3.138587     -1.640008      0.990218
  C      -3.356659     -0.307219      0.708617
  C      -3.233503      0.103980     -0.703405
  O      -2.781209     -0.614251     -1.565989
  C      -3.721332      0.593210      1.753412
  C      -3.889369      2.038856      1.582512
  O      -3.631999      2.692658      0.598551
  C      -3.907283      0.063536      3.011134
  C      -3.726209     -1.304087      3.313987
  C      -4.013144     -1.728278      4.621427
  O      -4.022477     -2.948585      4.972615
  C      -6.246446     -4.031946      2.990631
  C      -6.757997     -3.418595      4.145767
  C      -7.810512     -2.515851      4.128320
  C      -8.214090     -1.933755      5.422115
  O      -8.881584     -0.943933      5.590315
  C      -8.429338     -2.204360      2.893837
  C      -9.599414     -1.321274      2.761257
  O     -10.052605     -0.972519      1.694570
  C      -7.928696     -2.799235      1.742592
  C      -6.847654     -3.676896      1.744851
  C      -6.289101     -4.037403      0.443779
  O      -5.221176     -4.577528      0.259862
  C      -2.052977     -5.247344      6.528611
  C      -0.778228     -5.304588      7.107459
  C      -0.538967     -4.924951      8.421897
  C       0.858843     -5.001958      8.891020
  O       1.802402     -5.075769      8.137359
  C      -1.617354     -4.525211      9.250244
  C      -1.455918     -4.065168     10.634164
  O      -0.418662     -3.774601     11.182493
  C      -2.900844     -4.565074      8.721107
  C      -3.146981     -4.905557      7.386447
  C      -4.474905     -5.090573      6.895390
  O      -4.738956     -5.246314      5.682732
  H      -2.873677     -2.247474      0.139514
  H      -3.596980      1.113781     -0.935799
  H      -4.281794      2.534259      2.490657
  H      -4.209472      0.716972      3.816345
  H      -4.288957     -0.984555      5.373049
  H      -6.340298     -3.707972      5.102808
  H      -7.808927     -2.489396      6.288692
  H     -10.058689     -0.994760      3.705210
  H      -8.401849     -2.538473      0.805783
  H      -6.907296     -3.707562     -0.407051
  H       0.076756     -5.617423      6.526668
  H       0.996495     -4.996856      9.980776
  H      -2.416186     -3.979728     11.175801
  H      -3.740167     -4.315166      9.352944
  H      -5.294519     -5.140829      7.620472
  N      -1.805258     -3.470676      4.522738
  H      -0.952270     -2.949231      4.719888
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.057140422431
  N      -2.959086     -3.466035      2.515804
  C      -2.347863     -4.227943      1.418228
  C      -1.867090     -5.577569      1.942529
  N      -2.912236     -6.183507      2.818087
  C      -4.032760     -6.715152      1.978277
  C      -5.369632     -6.286955      2.593124
  N      -5.223978     -4.936248      3.129719
  Mo     -3.564098     -4.540651      4.119249
  N      -2.256954     -5.608253      5.268943
  C      -1.467901     -6.703694      4.720179
  C      -2.322283     -7.296122      3.611848
  H      -1.276715     -7.463552      5.491077
  H      -0.490660     -6.362233      4.340777
  H      -3.148943     -7.854573      4.070841
  H      -1.743201     -7.970374      2.962943
  H      -6.167842     -6.349423      1.843126
  H      -5.642435     -6.950197      3.434313
  H      -3.966947     -6.292422      0.973426
  H      -3.967421     -7.808205      1.898449
  H      -1.486937     -3.684259      1.004191
  H      -3.086163     -4.364384      0.614973
  H      -0.957365     -5.426381      2.533646
  H      -1.633012     -6.250558      1.104121
  C      -3.277899     -2.176195      2.248730
  C      -3.151397     -1.620992      0.949548
  C      -3.392079     -0.292355      0.653058
  C      -3.283156      0.097561     -0.776302
  O      -2.820447     -0.639431     -1.634401
  C      -3.771217      0.616089      1.699072
  C      -3.965510      2.063960      1.539682
  O      -3.720284      2.739737      0.553219
  C      -3.948869      0.093299      2.966916
  C      -3.747869     -1.269177      3.284554
  C      -4.034471     -1.678617      4.603510
  O      -4.033011     -2.899061      4.982613
  C      -6.254005     -4.019418      2.969819
  C      -6.754344     -3.387869      4.126350
  C      -7.805414     -2.476504      4.114418
  C      -8.163179     -1.887337      5.424046
  O      -8.822699     -0.882536      5.616299
  C      -8.449287     -2.171515      2.882471
  C      -9.626479     -1.283776      2.749698
  O     -10.095095     -0.951128      1.670927
  C      -7.965092     -2.785699      1.730365
  C      -6.882757     -3.670668      1.721511
  C      -6.383164     -4.030485      0.390401
  O      -5.327539     -4.592081      0.135785
  C      -2.033332     -5.273036      6.577939
  C      -0.757243     -5.357066      7.167168
  C      -0.521212     -4.991935      8.488809
  C       0.881275     -5.105429      8.970388
  O       1.834946     -5.199240      8.214254
  C      -1.607469     -4.576155      9.316310
  C      -1.468327     -4.121429     10.708587
  O      -0.430774     -3.842193     11.286662
  C      -2.890429     -4.590535      8.775277
  C      -3.131734     -4.917104      7.434063
  C      -4.460282     -5.076860      6.937308
  O      -4.726674     -5.229134      5.712279
  H      -2.878251     -2.242434      0.100696
  H      -3.668557      1.102083     -1.030064
  H      -4.367031      2.547320      2.464011
  H      -4.263657      0.757476      3.773408
  H      -4.320270     -0.924185      5.346615
  H      -6.321600     -3.665550      5.084349
  H      -7.725689     -2.449894      6.284934
  H     -10.081467     -0.941445      3.698414
  H      -8.455663     -2.534135      0.788689
  H      -7.048838     -3.685492     -0.433091
  H       0.101813     -5.681965      6.583005
  H       1.013833     -5.122459     10.068212
  H      -2.449480     -4.024204     11.233722
  H      -3.738847     -4.329400      9.409650
  H      -5.288102     -5.121687      7.662435
  N      -1.747232     -3.503749      4.508749
  H      -0.863171     -3.013088      4.695983
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.074396188321
  N      -2.971755     -3.421213      2.504237
  C      -2.375509     -4.204192      1.408505
  C      -1.869731     -5.545829      1.936979
  N      -2.893888     -6.168719      2.835086
  C      -4.037149     -6.695712      2.008884
  C      -5.370257     -6.272329      2.633299
  N      -5.236521     -4.911144      3.165172
  Mo     -3.543011     -4.513083      4.156648
  N      -2.219499     -5.629990      5.322607
  C      -1.442840     -6.719541      4.738645
  C      -2.297346     -7.287858      3.624938
  H      -1.251720     -7.495378      5.495556
  H      -0.463347     -6.374890      4.360658
  H      -3.127365     -7.847033      4.078523
  H      -1.727446     -7.958729      2.960857
  H      -6.169280     -6.339201      1.881339
  H      -5.640601     -6.938692      3.474254
  H      -3.980309     -6.265124      1.004408
  H      -3.964895     -7.790202      1.925508
  H      -1.524815     -3.658685      0.971173
  H      -3.127779     -4.358074      0.617576
  H      -0.951928     -5.389038      2.515696
  H      -1.647824     -6.222477      1.095083
  C      -3.305062     -2.136743      2.245373
  C      -3.205189     -1.592962      0.935120
  C      -3.464942     -0.268520      0.632436
  C      -3.393475      0.113079     -0.806876
  O      -2.942528     -0.634343     -1.672186
  C      -3.832895      0.645255      1.682551
  C      -4.046259      2.090557      1.527091
  O      -3.830948      2.769616      0.526598
  C      -3.982075      0.131499      2.961634
  C      -3.764559     -1.226645      3.289670
  C      -4.031684     -1.617456      4.622114
  O      -4.027366     -2.831382      5.036871
  C      -6.271523     -3.999857      2.977136
  C      -6.801413     -3.333400      4.102838
  C      -7.853047     -2.420272      4.032946
  C      -8.227969     -1.797480      5.323140
  O      -8.896964     -0.783619      5.479393
  C      -8.469486     -2.149068      2.774677
  C      -9.643532     -1.261780      2.586525
  O     -10.085521     -0.962537      1.478565
  C      -7.953753     -2.802166      1.654827
  C      -6.869767     -3.690119      1.703082
  C      -6.341842     -4.088349      0.391554
  O      -5.278247     -4.666726      0.164925
  C      -1.987358     -5.314195      6.634495
  C      -0.706333     -5.437432      7.219430
  C      -0.457956     -5.090047      8.542980
  C       0.946122     -5.245774      9.026849
  O       1.900816     -5.360323      8.264487
  C      -1.534842     -4.650968      9.381194
  C      -1.389095     -4.208887     10.776416
  O      -0.338995     -3.963585     11.363157
  C      -2.821004     -4.625598      8.845394
  C      -3.077091     -4.934052      7.500370
  C      -4.412481     -5.053804      7.018602
  O      -4.703192     -5.200076      5.789665
  H      -2.943181     -2.226667      0.086981
  H      -3.792412      1.116050     -1.062683
  H      -4.434590      2.572518      2.463388
  H      -4.290039      0.805235      3.769592
  H      -4.311307     -0.849192      5.356016
  H      -6.391699     -3.580308      5.081097
  H      -7.799974     -2.339201      6.207929
  H     -10.121910     -0.884149      3.514348
  H      -8.417709     -2.581213      0.687313
  H      -6.991961     -3.757862     -0.456901
  H       0.143675     -5.778817      6.624478
  H       1.080287     -5.272507     10.127948
  H      -2.373330     -4.088002     11.301108
  H      -3.662452     -4.346568      9.490114
  H      -5.235926     -5.085119      7.752667
  N      -1.707571     -3.541415      4.492244
  H      -0.793878     -3.093311      4.654609
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.087407894168
  N      -2.963257     -3.383844      2.469857
  C      -2.359394     -4.184276      1.391782
  C      -1.835742     -5.513265      1.934981
  N      -2.848819     -6.151354      2.838045
  C      -3.999731     -6.682971      2.016303
  C      -5.338314     -6.267012      2.633532
  N      -5.231754     -4.895365      3.154270
  Mo     -3.517930     -4.487841      4.163234
  N      -2.191057     -5.642296      5.367772
  C      -1.412633     -6.717471      4.760324
  C      -2.251788     -7.269124      3.631366
  H      -1.225760     -7.506515      5.504892
  H      -0.430307     -6.363153      4.396595
  H      -3.087711     -7.832817      4.068684
  H      -1.678770     -7.933040      2.962377
  H      -6.131072     -6.349142      1.875981
  H      -5.607025     -6.931560      3.476107
  H      -3.942647     -6.253016      1.012973
  H      -3.914644     -7.777393      1.937951
  H      -1.513628     -3.636623      0.945589
  H      -3.108612     -4.359059      0.603085
  H      -0.920949     -5.346914      2.516475
  H      -1.609761     -6.193272      1.096102
  C      -3.310264     -2.110174      2.211377
  C      -3.217780     -1.577309      0.893361
  C      -3.496246     -0.260326      0.580827
  C      -3.440029      0.113086     -0.862722
  O      -2.985384     -0.639466     -1.723819
  C      -3.873299      0.656954      1.625244
  C      -4.106462      2.096487      1.463517
  O      -3.904076      2.771150      0.454290
  C      -4.012501      0.152790      2.910572
  C      -3.778445     -1.199437      3.253132
  C      -4.045361     -1.568640      4.592882
  O      -4.040522     -2.766567      5.052083
  C      -6.271017     -3.993197      2.957334
  C      -6.779154     -3.316326      4.086546
  C      -7.832155     -2.402974      4.028845
  C      -8.169995     -1.771256      5.324165
  O      -8.838956     -0.755958      5.488821
  C      -8.477021     -2.140962      2.783272
  C      -9.653708     -1.253967      2.617873
  O     -10.122342     -0.966061      1.515479
  C      -7.983633     -2.804705      1.659556
  C      -6.896391     -3.692813      1.689902
  C      -6.420540     -4.085944      0.358069
  O      -5.370013     -4.667425      0.073012
  C      -1.972595     -5.343247      6.678560
  C      -0.699380     -5.500590      7.280072
  C      -0.460721     -5.164662      8.605613
  C       0.932048     -5.357433      9.113146
  O       1.895105     -5.498239      8.363182
  C      -1.538950     -4.700793      9.434733
  C      -1.404723     -4.265116     10.830563
  O      -0.354869     -4.049817     11.434846
  C      -2.816770     -4.640557      8.884276
  C      -3.066382     -4.937163      7.533448
  C      -4.399028     -5.022182      7.048531
  O      -4.698246     -5.169748      5.818526
  H      -2.950945     -2.220412      0.053331
  H      -3.851770      1.109281     -1.125688
  H      -4.495517      2.580583      2.398652
  H      -4.327997      0.832856      3.711297
  H      -4.332396     -0.783351      5.306713
  H      -6.345793     -3.553109      5.059228
  H      -7.714272     -2.302287      6.201586
  H     -10.109801     -0.866128      3.552964
  H      -8.466350     -2.592798      0.698465
  H      -7.104264     -3.745367     -0.459845
  H       0.148891     -5.858391      6.691469
  H       1.048917     -5.391624     10.216182
  H      -2.393501     -4.116239     11.340060
  H      -3.657940     -4.342853      9.522295
  H      -5.226221     -5.037078      7.778835
  N      -1.701647     -3.573454      4.456231
  H      -0.768528     -3.165538      4.599757
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.100874362915
  N      -2.971285     -3.350338      2.452508
  C      -2.375866     -4.163732      1.383365
  C      -1.831907     -5.480557      1.933587
  N      -2.825800     -6.127842      2.850151
  C      -3.987697     -6.657806      2.039481
  C      -5.322946     -6.247989      2.660549
  N      -5.234195     -4.872415      3.172450
  Mo     -3.494643     -4.461742      4.186989
  N      -2.161279     -5.657607      5.415759
  C      -1.389335     -6.717055      4.776739
  C      -2.225841     -7.247294      3.638078
  H      -1.201825     -7.521972      5.503801
  H      -0.407009     -6.355037      4.419635
  H      -3.064409     -7.814450      4.065910
  H      -1.656218     -7.904314      2.959581
  H      -6.113256     -6.338907      1.901071
  H      -5.588369     -6.912165      3.504048
  H      -3.937224     -6.225184      1.036755
  H      -3.896044     -7.751364      1.960463
  H      -1.539607     -3.616688      0.918082
  H      -3.132732     -4.355494      0.605937
  H      -0.912864     -5.307132      2.506040
  H      -1.612907     -6.163291      1.094799
  C      -3.329885     -2.086296      2.199354
  C      -3.258737     -1.558921      0.875325
  C      -3.555351     -0.248612      0.560927
  C      -3.530361      0.118442     -0.885592
  O      -3.085984     -0.636316     -1.748247
  C      -3.925813      0.670450      1.606621
  C      -4.174761      2.105812      1.443720
  O      -3.994478      2.776426      0.428117
  C      -4.041581      0.171730      2.895976
  C      -3.791548     -1.176671      3.245094
  C      -4.045119     -1.526549      4.592645
  O      -4.040865     -2.703739      5.095219
  C      -6.270659     -3.981087      2.954609
  C      -6.785707     -3.280957      4.066735
  C      -7.837039     -2.368106      3.981002
  C      -8.177982     -1.708438      5.261559
  O      -8.847670     -0.690917      5.400613
  C      -8.473445     -2.131354      2.726398
  C      -9.646767     -1.247240      2.537667
  O     -10.108781     -0.983608      1.427287
  C      -7.972194     -2.819152      1.621135
  C      -6.885445     -3.707768      1.678063
  C      -6.401485     -4.127005      0.358265
  O      -5.353684     -4.719385      0.088962
  C      -1.943949     -5.378287      6.719824
  C      -0.676675     -5.574309      7.328451
  C      -0.435226     -5.250287      8.653097
  C       0.947112     -5.486907      9.169782
  O       1.909057     -5.656492      8.425656
  C      -1.504356     -4.756023      9.481438
  C      -1.365490     -4.326230     10.876203
  O      -0.312958     -4.145777     11.487257
  C      -2.775842     -4.655973      8.926164
  C      -3.031118     -4.940524      7.572108
  C      -4.363709     -4.985126      7.094069
  O      -4.683105     -5.133191      5.868707
  H      -2.999140     -2.208091      0.038275
  H      -3.955486      1.108334     -1.147648
  H      -4.552728      2.591529      2.381586
  H      -4.352789      0.854970      3.695082
  H      -4.329163     -0.722133      5.287548
  H      -6.357217     -3.497737      5.046150
  H      -7.723493     -2.216704      6.151755
  H     -10.107037     -0.838049      3.460659
  H      -8.445795     -2.627836      0.651759
  H      -7.077548     -3.799761     -0.470531
  H       0.162724     -5.952744      6.740731
  H       1.056057     -5.527413     10.272764
  H      -2.351069     -4.145061     11.380019
  H      -3.609120     -4.335308      9.562752
  H      -5.187450     -4.977853      7.828214
  N      -1.722843     -3.607173      4.414364
  H      -0.773290     -3.236020      4.525455
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.112425021063
  N      -2.973559     -3.326974      2.429742
  C      -2.382049     -4.147670      1.369545
  C      -1.819473     -5.449789      1.930687
  N      -2.798761     -6.100304      2.856026
  C      -3.963956     -6.631310      2.050760
  C      -5.297525     -6.228221      2.670327
  N      -5.227545     -4.851922      3.175872
  Mo     -3.468803     -4.436501      4.202302
  N      -2.137662     -5.672212      5.457431
  C      -1.365382     -6.709675      4.789949
  C      -2.197834     -7.220462      3.639803
  H      -1.175873     -7.531427      5.497127
  H      -0.383413     -6.338342      4.441160
  H      -3.038246     -7.793124      4.056415
  H      -1.627607     -7.869483      2.955039
  H      -6.083611     -6.331176      1.908117
  H      -5.560081     -6.891807      3.514646
  H      -3.916269     -6.198605      1.048576
  H      -3.866988     -7.723734      1.971880
  H      -1.554948     -3.600953      0.888154
  H      -3.142392     -4.357157      0.600497
  H      -0.898386     -5.267108      2.496587
  H      -1.602405     -6.136534      1.094932
  C      -3.341352     -2.071186      2.177554
  C      -3.284531     -1.547160      0.849296
  C      -3.597042     -0.243398      0.532460
  C      -3.595262      0.118044     -0.916036
  O      -3.156703     -0.634657     -1.778604
  C      -3.965403      0.677391      1.576049
  C      -4.227197      2.108772      1.405150
  O      -4.063736      2.770435      0.383884
  C      -4.064082      0.183476      2.867366
  C      -3.800436     -1.161307      3.222659
  C      -4.043120     -1.492363      4.577491
  O      -4.039349     -2.645020      5.121927
  C      -6.263729     -3.973517      2.947716
  C      -6.774469     -3.258829      4.054562
  C      -7.826957     -2.350249      3.962842
  C      -8.161738     -1.670083      5.236241
  O      -8.832744     -0.656332      5.361701
  C      -8.470411     -2.131568      2.711330
  C      -9.645970     -1.252330      2.521193
  O     -10.116060     -1.004306      1.414217
  C      -7.974545     -2.831399      1.612527
  C      -6.885669     -3.716576      1.673848
  C      -6.407807     -4.150090      0.356329
  O      -5.364386     -4.742686      0.089400
  C      -1.926272     -5.410114      6.754695
  C      -0.669403     -5.641073      7.378244
  C      -0.430961     -5.326899      8.703399
  C       0.935417     -5.606958      9.234702
  O       1.899297     -5.807454      8.504171
  C      -1.492416     -4.800758      9.523425
  C      -1.351592     -4.374933     10.916820
  O      -0.301530     -4.230494     11.538329
  C      -2.753397     -4.661842      8.955525
  C      -3.007980     -4.938118      7.598470
  C      -4.337097     -4.943057      7.117409
  O      -4.669705     -5.092988      5.895152
  H      -3.028381     -2.200715      0.015983
  H      -4.030411      1.102973     -1.176246
  H      -4.598678      2.599557      2.341227
  H      -4.373337      0.868433      3.663744
  H      -4.323128     -0.666544      5.250108
  H      -6.337331     -3.462209      5.032556
  H      -7.699409     -2.159117      6.130986
  H     -10.098509     -0.830855      3.441330
  H      -8.452821     -2.652889      0.644412
  H      -7.084358     -3.829366     -0.472843
  H       0.163331     -6.041742      6.797800
  H       1.030086     -5.648759     10.338164
  H      -2.333789     -4.159074     11.410936
  H      -3.580915     -4.316644      9.584471
  H      -5.160068     -4.907131      7.851095
  N      -1.768910     -3.628875      4.380153
  H      -0.812515     -3.278741      4.458032
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.120857253281
  N      -2.982161     -3.308659      2.407462
  C      -2.393296     -4.133418      1.354185
  C      -1.808192     -5.421482      1.926428
  N      -2.772403     -6.073467      2.862990
  C      -3.939923     -6.606268      2.063778
  C      -5.271454     -6.207530      2.683910
  N      -5.215718     -4.830812      3.180846
  Mo     -3.438107     -4.411871      4.216753
  N      -2.115333     -5.691433      5.496839
  C      -1.342970     -6.708393      4.804247
  C      -2.171726     -7.196704      3.641850
  H      -1.152116     -7.548180      5.489351
  H      -0.360356     -6.329266      4.464481
  H      -3.013910     -7.773795      4.048159
  H      -1.600656     -7.838899      2.951854
  H      -6.055158     -6.321971      1.921179
  H      -5.530463     -6.869780      3.530559
  H      -3.896253     -6.175310      1.061244
  H      -3.839530     -7.697880      1.985526
  H      -1.577702     -3.586162      0.854128
  H      -3.158073     -4.362062      0.595731
  H      -0.882951     -5.228280      2.482156
  H      -1.593249     -6.112536      1.094039
  C      -3.359730     -2.061625      2.156392
  C      -3.320294     -1.536798      0.824655
  C      -3.647964     -0.239352      0.509668
  C      -3.672212      0.117955     -0.940742
  O      -3.242314     -0.630999     -1.806540
  C      -4.010276      0.682800      1.555382
  C      -4.283400      2.111124      1.379466
  O      -4.137880      2.766261      0.354024
  C      -4.087711      0.192215      2.847184
  C      -3.811015     -1.150365      3.205001
  C      -4.036636     -1.463348      4.567309
  O      -4.028802     -2.592268      5.149926
  C      -6.250773     -3.963497      2.940662
  C      -6.758458     -3.229774      4.039694
  C      -7.811754     -2.325964      3.939437
  C      -8.141713     -1.621422      5.202702
  O      -8.814034     -0.610657      5.313119
  C      -8.462245     -2.129406      2.689144
  C      -9.640519     -1.256303      2.491575
  O     -10.118721     -1.027873      1.386615
  C      -7.971162     -2.844425      1.599128
  C      -6.880401     -3.725483      1.668072
  C      -6.404354     -4.177805      0.355851
  O      -5.363481     -4.772326      0.097954
  C      -1.907866     -5.445309      6.786662
  C      -0.661901     -5.709572      7.426307
  C      -0.427240     -5.403236      8.751296
  C       0.922544     -5.726566      9.296477
  O       1.887106     -5.958408      8.579662
  C      -1.480527     -4.843876      9.562035
  C      -1.336981     -4.420250     10.954334
  O      -0.290542     -4.310239     11.585529
  C      -2.729222     -4.666806      8.981216
  C      -2.982060     -4.936692      7.621836
  C      -4.305816     -4.899088      7.134876
  O      -4.647473     -5.049776      5.915473
  H      -3.070880     -2.192173     -0.008239
  H      -4.118543      1.098494     -1.195547
  H      -4.644069      2.605500      2.316663
  H      -4.390814      0.877750      3.643758
  H      -4.308979     -0.616269      5.218084
  H      -6.314590     -3.417229      5.017377
  H      -7.670796     -2.089898      6.102789
  H     -10.086983     -0.820344      3.407183
  H      -8.454080     -2.681198      0.631765
  H      -7.081528     -3.869602     -0.476546
  H       0.164124     -6.133931      6.854656
  H       1.002973     -5.769443     10.400437
  H      -2.314618     -4.168701     11.438477
  H      -3.550367     -4.294773      9.601192
  H      -5.127992     -4.829821      7.866850
  N      -1.820941     -3.645198      4.358377
  H      -0.864643     -3.295662      4.402573
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.127279850476
  N      -2.998068     -3.296402      2.385396
  C      -2.407131     -4.121867      1.336950
  C      -1.793124     -5.390766      1.920941
  N      -2.742114     -6.045953      2.867822
  C      -3.912398     -6.581807      2.074166
  C      -5.241126     -6.189470      2.698763
  N      -5.196102     -4.812354      3.189915
  Mo     -3.403201     -4.387708      4.230986
  N      -2.098577     -5.709962      5.531083
  C      -1.307192     -6.691401      4.811450
  C      -2.131924     -7.169729      3.637913
  H      -1.099732     -7.547901      5.470965
  H      -0.330508     -6.288201      4.481056
  H      -2.969549     -7.760002      4.034479
  H      -1.554681     -7.799790      2.942115
  H      -6.025807     -6.316281      1.939066
  H      -5.492374     -6.851601      3.548216
  H      -3.874531     -6.150854      1.071858
  H      -3.808414     -7.672664      1.993764
  H      -1.606695     -3.569623      0.817988
  H      -3.175006     -4.374754      0.589249
  H      -0.866141     -5.179661      2.467381
  H      -1.573802     -6.087100      1.094274
  C      -3.388916     -2.056365      2.132733
  C      -3.366132     -1.534280      0.797137
  C      -3.714308     -0.244119      0.479631
  C      -3.764860      0.104402     -0.973677
  O      -3.337555     -0.642906     -1.840604
  C      -4.077217      0.679816      1.523427
  C      -4.367357      2.103699      1.339386
  O      -4.241449      2.751661      0.307407
  C      -4.133946      0.194902      2.817840
  C      -3.838403     -1.142606      3.181019
  C      -4.043295     -1.439351      4.551563
  O      -4.018307     -2.550060      5.163546
  C      -6.229387     -3.951410      2.939469
  C      -6.721735     -3.189291      4.028551
  C      -7.771696     -2.284048      3.922015
  C      -8.081631     -1.547023      5.172437
  O      -8.750579     -0.533297      5.268642
  C      -8.436888     -2.111771      2.675804
  C      -9.613698     -1.238441      2.473338
  O     -10.106565     -1.032648      1.370745
  C      -7.961313     -2.850852      1.595547
  C      -6.873302     -3.734729      1.669652
  C      -6.411165     -4.212321      0.361511
  O      -5.375983     -4.816510      0.104932
  C      -1.896133     -5.483294      6.820406
  C      -0.662546     -5.779113      7.476094
  C      -0.436364     -5.485768      8.804379
  C       0.895061     -5.852566      9.366221
  O       1.862427     -6.110304      8.662955
  C      -1.484043     -4.900251      9.605075
  C      -1.343412     -4.482834     10.999017
  O      -0.302867     -4.408907     11.644319
  C      -2.718984     -4.686200      9.008974
  C      -2.964544     -4.945620      7.645759
  C      -4.281365     -4.868926      7.146809
  O      -4.625126     -5.015040      5.926255
  H      -3.120275     -2.192827     -0.034054
  H      -4.227006      1.077795     -1.226641
  H      -4.721721      2.601729      2.276564
  H      -4.435215      0.881632      3.613398
  H      -4.311297     -0.577223      5.185489
  H      -6.265965     -3.357636      5.004107
  H      -7.595335     -1.992605      6.075649
  H     -10.044073     -0.777906      3.384445
  H      -8.453814     -2.704303      0.630770
  H      -7.091698     -3.910580     -0.470179
  H       0.158686     -6.222990      6.912929
  H       0.958948     -5.899522     10.470925
  H      -2.317652     -4.197608     11.470464
  H      -3.536349     -4.292075      9.619533
  H      -5.104734     -4.763206      7.873348
  N      -1.815901     -3.640166      4.356781
  H      -0.865063     -3.276099      4.371281
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.134026964808
  N      -3.014894     -3.282882      2.364014
  C      -2.422217     -4.107555      1.317849
  C      -1.776961     -5.357835      1.912330
  N      -2.710690     -6.015812      2.871539
  C      -3.883437     -6.557913      2.085564
  C      -5.207860     -6.171075      2.717654
  N      -5.170101     -4.793139      3.200126
  Mo     -3.360892     -4.358936      4.242074
  N      -2.085152     -5.727680      5.561779
  C      -1.275026     -6.675110      4.819323
  C      -2.093422     -7.141767      3.632887
  H      -1.052886     -7.549615      5.450821
  H      -0.303468     -6.249172      4.502454
  H      -2.926910     -7.744448      4.018769
  H      -1.508649     -7.761269      2.933804
  H      -5.996394     -6.313336      1.965072
  H      -5.447805     -6.830997      3.572863
  H      -3.854202     -6.130689      1.082146
  H      -3.776197     -7.648411      2.005389
  H      -1.639115     -3.549464      0.778769
  H      -3.193424     -4.384457      0.581938
  H      -0.847549     -5.127148      2.446834
  H      -1.552662     -6.059881      1.091772
  C      -3.417846     -2.048796      2.106299
  C      -3.415308     -1.531470      0.766081
  C      -3.780452     -0.247531      0.445536
  C      -3.858266      0.090380     -1.011150
  O      -3.436483     -0.657140     -1.880106
  C      -4.139156      0.680935      1.486963
  C      -4.442748      2.100967      1.293559
  O      -4.336032      2.740787      0.254165
  C      -4.172592      0.203735      2.784758
  C      -3.859382     -1.128316      3.152853
  C      -4.037453     -1.409914      4.531582
  O      -3.993365     -2.507166      5.164658
  C      -6.204307     -3.939800      2.940811
  C      -6.685423     -3.153107      4.020528
  C      -7.735341     -2.250227      3.910678
  C      -8.026925     -1.485703      5.148799
  O      -8.696982     -0.471083      5.235553
  C      -8.417069     -2.101848      2.668999
  C      -9.595762     -1.232714      2.462183
  O     -10.106070     -1.050840      1.362422
  C      -7.955143     -2.861887      1.597910
  C      -6.866566     -3.744828      1.674441
  C      -6.419215     -4.243741      0.369643
  O      -5.388222     -4.856632      0.111600
  C      -1.887178     -5.520964      6.853200
  C      -0.669542     -5.854146      7.526915
  C      -0.453880     -5.573954      8.859002
  C       0.855741     -5.990294      9.439001
  O       1.824009     -6.279944      8.749831
  C      -1.493458     -4.957642      9.647690
  C      -1.355885     -4.546807     11.044247
  O      -0.322893     -4.513058     11.704697
  C      -2.711409     -4.701440      9.034550
  C      -2.947133     -4.949811      7.667709
  C      -4.254621     -4.826070      7.153159
  O      -4.595331     -4.966542      5.930838
  H      -3.176732     -2.194459     -0.063859
  H      -4.335954      1.056859     -1.261651
  H      -4.786781      2.604748      2.231472
  H      -4.467705      0.893187      3.580137
  H      -4.300144     -0.535385      5.151703
  H      -6.218820     -3.303201      4.993435
  H      -7.522536     -1.910484      6.052491
  H     -10.012344     -0.751525      3.369176
  H      -8.459240     -2.732188      0.636787
  H      -7.108341     -3.952722     -0.458859
  H       0.145675     -6.321476      6.974177
  H       0.900384     -6.044404     10.544309
  H      -2.324928     -4.223990     11.501845
  H      -3.523856     -4.280847      9.633820
  H      -5.078347     -4.677763      7.872438
  N      -1.774569     -3.619676      4.360637
  H      -0.838409     -3.217285      4.335494
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.140471605727
  N      -3.028371     -3.264121      2.347467
  C      -2.433931     -4.087770      1.301178
  C      -1.760164     -5.323641      1.902056
  N      -2.680179     -5.985998      2.873895
  C      -3.855666     -6.538937      2.098118
  C      -5.175190     -6.156168      2.741408
  N      -5.141754     -4.775484      3.210502
  Mo     -3.313174     -4.326807      4.247427
  N      -2.074762     -5.744330      5.586152
  C      -1.248197     -6.661825      4.826565
  C      -2.057049     -7.115116      3.627991
  H      -1.013003     -7.553606      5.430114
  H      -0.281556     -6.214291      4.525396
  H      -2.886861     -7.728329      4.004253
  H      -1.464175     -7.726063      2.927720
  H      -5.971277     -6.316653      2.000741
  H      -5.399389     -6.810768      3.605956
  H      -3.839068     -6.120047      1.091653
  H      -3.744120     -7.629439      2.021852
  H      -1.667348     -3.523095      0.745096
  H      -3.207617     -4.384466      0.575688
  H      -0.828868     -5.073925      2.424679
  H      -1.530180     -6.030365      1.086672
  C      -3.439734     -2.035097      2.081940
  C      -3.458526     -1.526531      0.736509
  C      -3.835518     -0.247732      0.411269
  C      -3.938762      0.075930     -1.049261
  O      -3.523641     -0.675354     -1.918606
  C      -4.186252      0.689011      1.449152
  C      -4.498495      2.105904      1.245649
  O      -4.409508      2.736752      0.198275
  C      -4.197351      0.222254      2.751179
  C      -3.869877     -1.104409      3.124432
  C      -4.018873     -1.373794      4.509768
  O      -3.954913     -2.464070      5.153321
  C      -6.179994     -3.931666      2.944516
  C      -6.651889     -3.122731      4.015007
  C      -7.705970     -2.226637      3.905435
  C      -7.979639     -1.439040      5.131974
  O      -8.655499     -0.426148      5.213724
  C      -8.407978     -2.103910      2.670059
  C      -9.592599     -1.244209      2.461341
  O     -10.122485     -1.086947      1.365324
  C      -7.958337     -2.882938      1.607719
  C      -6.865369     -3.760859      1.683183
  C      -6.436145     -4.278166      0.380419
  O      -5.405574     -4.892700      0.114964
  C      -1.881751     -5.555118      6.880521
  C      -0.682257     -5.927291      7.571698
  C      -0.479194     -5.660392      8.907767
  C       0.807132     -6.127598      9.505731
  O       1.775679     -6.445858      8.829816
  C      -1.509267     -5.013463      9.684832
  C      -1.375248     -4.610699     11.085001
  O      -0.350845     -4.617634     11.759925
  C      -2.708478     -4.714128      9.055300
  C      -2.932260     -4.950784      7.685042
  C      -4.227539     -4.774112      7.153150
  O      -4.558394     -4.905502      5.928349
  H      -3.229972     -2.196077     -0.091779
  H      -4.430302      1.035939     -1.299184
  H      -4.831761      2.616829      2.184221
  H      -4.483550      0.916576      3.546311
  H      -4.275121     -0.491137      5.121702
  H      -6.173152     -3.253467      4.984569
  H      -7.453184     -1.843651      6.033445
  H      -9.995067     -0.742998      3.364452
  H      -8.477234     -2.771911      0.651658
  H      -7.137694     -3.997743     -0.441851
  H       0.126289     -6.419153      7.029917
  H       0.832175     -6.189184     10.611547
  H      -2.338064     -4.251648     11.529614
  H      -3.515294     -4.266085      9.643098
  H      -5.050394     -4.580595      7.863550
  N      -1.716613     -3.592437      4.366158
  H      -0.814059     -3.122164      4.284494
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.145917975294
  N      -3.036917     -3.241875      2.338646
  C      -2.440118     -4.065836      1.291512
  C      -1.745070     -5.290889      1.894103
  N      -2.653193     -5.958734      2.876113
  C      -3.831936     -6.522436      2.111075
  C      -5.146110     -6.142862      2.767716
  N      -5.115713     -4.758378      3.222175
  Mo     -3.266269     -4.294218      4.249465
  N      -2.067904     -5.758474      5.604595
  C      -1.222895     -6.645456      4.831649
  C      -2.020692     -7.089665      3.623145
  H      -0.970387     -7.549717      5.410486
  H      -0.264093     -6.172159      4.545166
  H      -2.845304     -7.714366      3.991378
  H      -1.419128     -7.690648      2.921307
  H      -5.952164     -6.320335      2.041789
  H      -5.351542     -6.790859      3.642457
  H      -3.829039     -6.111719      1.101207
  H      -3.715577     -7.612783      2.039267
  H      -1.686745     -3.494791      0.723875
  H      -3.215271     -4.377279      0.573891
  H      -0.813860     -5.024312      2.408292
  H      -1.508917     -6.000621      1.082834
  C      -3.453845     -2.017276      2.064233
  C      -3.491420     -1.522430      0.713358
  C      -3.878111     -0.248989      0.380252
  C      -4.002837      0.056318     -1.083851
  O      -3.592411     -0.702191     -1.949455
  C      -4.222671      0.698135      1.411735
  C      -4.542368      2.111294      1.196092
  O      -4.466380      2.731484      0.140666
  C      -4.215643      0.244969      2.718939
  C      -3.875527     -1.075659      3.099832
  C      -3.998743     -1.335261      4.489489
  O      -3.914358     -2.422409      5.135750
  C      -6.158011     -3.923694      2.951879
  C      -6.619625     -3.093088      4.011979
  C      -7.679710     -2.205129      3.903015
  C      -7.935765     -1.395509      5.117494
  O      -8.619544     -0.386420      5.194311
  C      -8.402817     -2.109860      2.675640
  C      -9.594172     -1.260851      2.466881
  O     -10.145941     -1.132611      1.376704
  C      -7.964619     -2.908208      1.622928
  C      -6.865897     -3.779617      1.696998
  C      -6.453860     -4.314220      0.396660
  O      -5.424439     -4.930371      0.123789
  C      -1.880825     -5.583760      6.900945
  C      -0.698104     -5.990395      7.604679
  C      -0.507268     -5.738334      8.944807
  C       0.757687     -6.250367      9.556823
  O       1.724347     -6.593056      8.890561
  C      -1.528587     -5.068744      9.714488
  C      -1.398507     -4.677209     11.118745
  O      -0.382461     -4.720500     11.805407
  C      -2.710799     -4.731163      9.072525
  C      -2.923054     -4.953980      7.698595
  C      -4.204330     -4.725678      7.151048
  O      -4.521442     -4.843647      5.922692
  H      -3.271806     -2.200112     -0.111354
  H      -4.508654      1.008307     -1.337530
  H      -4.866279      2.631196      2.133642
  H      -4.495089      0.945763      3.511593
  H      -4.250474     -0.449383      5.098795
  H      -6.127938     -3.203639      4.977754
  H      -7.386442     -1.778335      6.015755
  H      -9.983777     -0.740984      3.365595
  H      -8.498570     -2.817295      0.672490
  H      -7.170873     -4.051170     -0.418473
  H       0.104084     -6.501668      7.070859
  H       0.763660     -6.326430     10.662296
  H      -2.355020     -4.289010     11.553548
  H      -3.511885     -4.261005      9.651817
  H      -5.025010     -4.490649      7.852105
  N      -1.666062     -3.568492      4.370761
  H      -0.819217     -3.016068      4.220498
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.150332287320
  N      -3.040743     -3.221555      2.337773
  C      -2.441413     -4.047033      1.289104
  C      -1.734212     -5.264512      1.889190
  N      -2.632723     -5.937344      2.878260
  C      -3.815308     -6.508950      2.124456
  C      -5.122891     -6.131665      2.795966
  N      -5.094809     -4.742946      3.236064
  Mo     -3.225512     -4.264194      4.249049
  N      -2.067060     -5.768383      5.614591
  C      -1.198544     -6.621935      4.832137
  C      -1.985127     -7.066928      3.617224
  H      -0.920751     -7.531261      5.391869
  H      -0.253060     -6.115857      4.557191
  H      -2.801543     -7.705766      3.979286
  H      -1.373887     -7.655080      2.912852
  H      -5.940745     -6.323446      2.087064
  H      -5.306964     -6.772323      3.680942
  H      -3.825361     -6.104210      1.111945
  H      -3.694824     -7.599014      2.056282
  H      -1.697030     -3.470500      0.715353
  H      -3.218109     -4.367281      0.576898
  H      -0.804930     -4.984492      2.399557
  H      -1.492132     -5.975712      1.081015
  C      -3.459904     -1.999031      2.053243
  C      -3.508818     -1.520974      0.697139
  C      -3.902545     -0.252295      0.352924
  C      -4.040375      0.034449     -1.114116
  O      -3.626383     -0.730089     -1.973147
  C      -4.245927      0.705165      1.375072
  C      -4.571153      2.114397      1.145348
  O      -4.503254      2.721923      0.081477
  C      -4.228891      0.267281      2.688007
  C      -3.878552     -1.046823      3.079205
  C      -3.983481     -1.299557      4.470782
  O      -3.878869     -2.387758      5.111891
  C      -6.141208     -3.915587      2.963816
  C      -6.591005     -3.064746      4.012909
  C      -7.659026     -2.186089      3.904710
  C      -7.897871     -1.355325      5.107169
  O      -8.591394     -0.351826      5.179061
  C      -8.403873     -2.119895      2.687411
  C      -9.603290     -1.282892      2.481330
  O     -10.174800     -1.181561      1.397779
  C      -7.976063     -2.936736      1.644502
  C      -6.870243     -3.800054      1.716741
  C      -6.474195     -4.349775      0.418563
  O      -5.441418     -4.957402      0.135854
  C      -1.886214     -5.605173      6.913834
  C      -0.716414     -6.038832      7.623633
  C      -0.535670     -5.803886      8.968156
  C       0.712105     -6.351747      9.588731
  O       1.680331     -6.701287      8.928396
  C      -1.550416     -5.122858      9.735814
  C      -1.424130     -4.745785     11.144433
  O      -0.414846     -4.819436     11.839239
  C      -2.719746     -4.754588      9.086575
  C      -2.922262     -4.960729      7.708699
  C      -4.189491     -4.686604      7.148780
  O      -4.490439     -4.787588      5.915808
  H      -3.294299     -2.206900     -0.122218
  H      -4.557175      0.978853     -1.375170
  H      -4.893225      2.643841      2.078523
  H      -4.506274      0.975204      3.475578
  H      -4.234274     -0.416140      5.083796
  H      -6.085753     -3.154806      4.974009
  H      -7.324394     -1.713839      6.000864
  H      -9.976977     -0.740581      3.373780
  H      -8.524973     -2.866986      0.700395
  H      -7.203580     -4.099832     -0.389987
  H       0.080969     -6.561389      7.093430
  H       0.704687     -6.439501     10.693517
  H      -2.375305     -4.338211     11.573922
  H      -3.515981     -4.270602      9.661759
  H      -5.007800     -4.417781      7.840694
  N      -1.619001     -3.544943      4.372711
  H      -0.849482     -2.908096      4.149484
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.153510466595
  N      -3.038928     -3.204670      2.341537
  C      -2.438674     -4.032270      1.291284
  C      -1.728753     -5.246130      1.887060
  N      -2.619935     -5.920963      2.881473
  C      -3.807856     -6.495309      2.140265
  C      -5.106514     -6.116794      2.827012
  N      -5.079419     -4.723631      3.252229
  Mo     -3.191741     -4.236295      4.249004
  N      -2.071122     -5.773146      5.618870
  C      -1.174670     -6.588436      4.828591
  C      -1.951681     -7.045123      3.611407
  H      -0.861741     -7.494710      5.374520
  H      -0.250142     -6.042434      4.558932
  H      -2.755811     -7.701241      3.969951
  H      -1.330101     -7.617276      2.903224
  H      -5.937198     -6.320357      2.136686
  H      -5.268423     -6.748430      3.722606
  H      -3.828944     -6.094390      1.126181
  H      -3.686533     -7.585335      2.075029
  H      -1.698534     -3.452954      0.715284
  H      -3.218146     -4.354341      0.582728
  H      -0.801717     -4.958284      2.397245
  H      -1.482930     -5.958170      1.081017
  C      -3.457317     -1.982729      2.046571
  C      -3.511923     -1.521658      0.685691
  C      -3.909548     -0.256966      0.329044
  C      -4.053285      0.012895     -1.140268
  O      -3.635451     -0.758548     -1.991154
  C      -4.255238      0.709736      1.340569
  C      -4.583468      2.115624      1.096291
  O      -4.512846      2.711578      0.026110
  C      -4.234946      0.286721      2.658713
  C      -3.876956     -1.021060      3.061510
  C      -3.971425     -1.267638      4.453506
  O      -3.849527     -2.357172      5.087932
  C      -6.129071     -3.902182      2.978238
  C      -6.570209     -3.034723      4.016398
  C      -7.648638     -2.168319      3.907271
  C      -7.876371     -1.318805      5.098359
  O      -8.584172     -0.325103      5.165374
  C      -8.411785     -2.131765      2.699970
  C      -9.620739     -1.308901      2.496278
  O     -10.215961     -1.243896      1.422791
  C      -7.990125     -2.964087      1.666881
  C      -6.874894     -3.815651      1.738850
  C      -6.487251     -4.375779      0.442983
  O      -5.453141     -4.978528      0.155549
  C      -1.894229     -5.618440      6.920906
  C      -0.732141     -6.070430      7.631275
  C      -0.558440     -5.855447      8.980260
  C       0.677596     -6.428786      9.602818
  O       1.642486     -6.788108      8.943099
  C      -1.569877     -5.174681      9.751035
  C      -1.447465     -4.814963     11.164246
  O      -0.443310     -4.910986     11.863980
  C      -2.730748     -4.783868      9.099111
  C      -2.926205     -4.970550      7.717327
  C      -4.180168     -4.655830      7.149482
  O      -4.467372     -4.736525      5.912256
  H      -3.299659     -2.214992     -0.127543
  H      -4.585573      0.945884     -1.410782
  H      -4.904259      2.655561      2.023621
  H      -4.513871      1.001353      3.439588
  H      -4.225009     -0.389051      5.071850
  H      -6.054168     -3.105440      4.973164
  H      -7.281017     -1.651542      5.987571
  H      -9.986619     -0.753005      3.383413
  H      -8.551305     -2.915831      0.728649
  H      -7.233484     -4.153968     -0.358287
  H       0.062840     -6.595393      7.100560
  H       0.654891     -6.545993     10.704566
  H      -2.394847     -4.397507     11.592225
  H      -3.523541     -4.294603      9.674382
  H      -4.995426     -4.360451      7.833870
  N      -1.579805     -3.525017      4.370188
  H      -0.895722     -2.819565      4.080501
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.155423650681
  N      -3.034287     -3.195865      2.346406
  C      -2.435725     -4.025991      1.294265
  C      -1.730396     -5.240180      1.885379
  N      -2.616192     -5.913979      2.884954
  C      -3.810970     -6.487562      2.158241
  C      -5.099355     -6.103693      2.859705
  N      -5.072004     -4.705164      3.268235
  Mo     -3.169286     -4.216245      4.249663
  N      -2.080796     -5.776166      5.617308
  C      -1.153091     -6.548327      4.820504
  C      -1.922161     -7.027904      3.606174
  H      -0.795331     -7.442698      5.357837
  H      -0.258381     -5.956205      4.548320
  H      -2.709405     -7.704050      3.964903
  H      -1.289443     -7.581778      2.893651
  H      -5.943200     -6.318218      2.188981
  H      -5.239463     -6.723644      3.766942
  H      -3.841110     -6.089414      1.143154
  H      -3.692158     -7.578083      2.096217
  H      -1.695614     -3.447072      0.718214
  H      -3.219467     -4.344007      0.588229
  H      -0.804693     -4.950212      2.397022
  H      -1.483975     -5.953078      1.080490
  C      -3.449580     -1.973173      2.042120
  C      -3.502478     -1.524997      0.677577
  C      -3.899931     -0.262643      0.309803
  C      -4.040512     -0.003864     -1.161254
  O      -3.596868     -0.768642     -2.005012
  C      -4.252071      0.710243      1.311685
  C      -4.579090      2.114374      1.054992
  O      -4.505559      2.699436     -0.020804
  C      -4.236978      0.298185      2.633485
  C      -3.874538     -1.004656      3.046704
  C      -3.968164     -1.246674      4.438152
  O      -3.833349     -2.337259      5.067175
  C      -6.124487     -3.888206      2.992185
  C      -6.556874     -3.005514      4.020114
  C      -7.646874     -2.152890      3.910806
  C      -7.865147     -1.285675      5.091192
  O      -8.588380     -0.303165      5.154635
  C      -8.428877     -2.147064      2.715393
  C      -9.649777     -1.340927      2.516408
  O     -10.255566     -1.293965      1.448079
  C      -8.012331     -2.992301      1.690851
  C      -6.886632     -3.830422      1.761566
  C      -6.506851     -4.399247      0.467233
  O      -5.459165     -4.971079      0.168126
  C      -1.904834     -5.627014      6.922332
  C      -0.743485     -6.085136      7.628746
  C      -0.574775     -5.892422      8.982153
  C       0.656031     -6.479688      9.601720
  O       1.636833     -6.799021      8.944890
  C      -1.588357     -5.225186      9.760046
  C      -1.470090     -4.885074     11.178208
  O      -0.468718     -4.995410     11.879818
  C      -2.746306     -4.822798      9.109513
  C      -2.936544     -4.988238      7.724148
  C      -4.179798     -4.640994      7.152947
  O      -4.457149     -4.698055      5.912528
  H      -3.288233     -2.223201     -0.130445
  H      -4.576053      0.924363     -1.441178
  H      -4.914036      2.660248      1.973485
  H      -4.521497      1.017578      3.407811
  H      -4.229351     -0.373853      5.061096
  H      -6.029675     -3.057046      4.971756
  H      -7.244831     -1.589644      5.973390
  H      -9.994180     -0.753035      3.391192
  H      -8.586164     -2.966089      0.759473
  H      -7.258140     -4.182519     -0.330615
  H       0.053680     -6.601815      7.094008
  H       0.635009     -6.597011     10.703420
  H      -2.417403     -4.471167     11.609318
  H      -3.539118     -4.338227      9.688517
  H      -4.992592     -4.329298      7.832760
  N      -1.548703     -3.512757      4.364728
  H      -0.935185     -2.763640      4.027150
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.156576743900
  N      -3.024209     -3.188424      2.351574
  C      -2.431227     -4.021663      1.297265
  C      -1.734732     -5.238852      1.884654
  N      -2.616918     -5.907870      2.889882
  C      -3.819712     -6.476496      2.178383
  C      -5.096527     -6.083110      2.893691
  N      -5.066458     -4.679354      3.284908
  Mo     -3.151119     -4.196533      4.253364
  N      -2.090531     -5.773595      5.613854
  C      -1.134288     -6.503159      4.810815
  C      -1.897545     -7.009915      3.602872
  H      -0.729107     -7.380046      5.342137
  H      -0.274543     -5.865715      4.529810
  H      -2.666600     -7.705232      3.964196
  H      -1.254619     -7.545975      2.886275
  H      -5.953306     -6.307089      2.242635
  H      -5.216879     -6.689867      3.812500
  H      -3.856702     -6.079992      1.162697
  H      -3.707869     -7.567962      2.119339
  H      -1.688567     -3.446674      0.720999
  H      -3.220844     -4.332021      0.594113
  H      -0.808374     -4.951760      2.397018
  H      -1.491703     -5.953355      1.080460
  C      -3.435605     -1.964758      2.039322
  C      -3.486718     -1.526095      0.671942
  C      -3.882244     -0.265239      0.295334
  C      -4.019172     -0.014847     -1.176818
  O      -3.575598     -0.785849     -2.014530
  C      -4.239391      0.712456      1.289324
  C      -4.563436      2.115577      1.021845
  O      -4.470731      2.695075     -0.054995
  C      -4.229967      0.308714      2.613494
  C      -3.865490     -0.990726      3.035207
  C      -3.962456     -1.228264      4.426097
  O      -3.819756     -2.318408      5.053431
  C      -6.120600     -3.866874      3.004196
  C      -6.549012     -2.969759      4.020568
  C      -7.651321     -2.133090      3.907549
  C      -7.867460     -1.248968      5.076395
  O      -8.611216     -0.282220      5.136167
  C      -8.446714     -2.158509      2.721730
  C      -9.678882     -1.369571      2.522398
  O     -10.317157     -1.378583      1.472544
  C      -8.031145     -3.016087      1.707266
  C      -6.893898     -3.838063      1.780728
  C      -6.512795     -4.415150      0.490262
  O      -5.463750     -4.984822      0.194469
  C      -1.911917     -5.627632      6.921526
  C      -0.746686     -6.082725      7.622233
  C      -0.581597     -5.913136      8.979725
  C       0.651016     -6.501879      9.591976
  O       1.621409     -6.836219      8.927331
  C      -1.601725     -5.269153      9.766750
  C      -1.488784     -4.950390     11.190205
  O      -0.488461     -5.065722     11.891985
  C      -2.759834     -4.862337      9.119166
  C      -2.945802     -5.005919      7.730791
  C      -4.180859     -4.631596      7.159669
  O      -4.452627     -4.661888      5.917694
  H      -3.271071     -2.227689     -0.132126
  H      -4.584418      0.892977     -1.464459
  H      -4.898211      2.669975      1.934747
  H      -4.519621      1.031528      3.382256
  H      -4.232936     -0.359681      5.050613
  H      -6.014186     -3.001640      4.968432
  H      -7.227568     -1.524582      5.953491
  H     -10.028119     -0.781066      3.394480
  H      -8.613966     -3.012667      0.781406
  H      -7.282692     -4.241783     -0.300181
  H       0.056553     -6.582884      7.081909
  H       0.610144     -6.681791     10.684501
  H      -2.437804     -4.545434     11.625135
  H      -3.555356     -4.389147      9.703299
  H      -4.991135     -4.311127      7.838197
  N      -1.521630     -3.502865      4.359544
  H      -0.955473     -2.730622      3.991261
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.157353705205
  N      -3.017942     -3.184987      2.349893
  C      -2.440560     -4.024237      1.291948
  C      -1.750326     -5.245507      1.875310
  N      -2.623630     -5.907242      2.893261
  C      -3.836161     -6.475229      2.202546
  C      -5.100462     -6.068354      2.931564
  N      -5.066071     -4.657174      3.296308
  Mo     -3.141294     -4.183080      4.256689
  N      -2.098817     -5.771794      5.609705
  C      -1.121169     -6.465564      4.800083
  C      -1.881889     -6.997344      3.601167
  H      -0.672438     -7.323478      5.326376
  H      -0.296042     -5.790350      4.505110
  H      -2.634395     -7.707231      3.968714
  H      -1.232070     -7.520562      2.881462
  H      -5.970180     -6.306836      2.303071
  H      -5.200552     -6.655954      3.865203
  H      -3.882357     -6.085334      1.184692
  H      -3.732072     -7.568001      2.151383
  H      -1.696994     -3.457144      0.709203
  H      -3.240071     -4.327057      0.596602
  H      -0.817243     -4.964287      2.378846
  H      -1.519708     -5.963604      1.070771
  C      -3.423598     -1.960091      2.034191
  C      -3.470601     -1.523415      0.665676
  C      -3.855070     -0.260198      0.286261
  C      -3.985669     -0.010586     -1.186361
  O      -3.503014     -0.760028     -2.021686
  C      -4.210491      0.720750      1.277163
  C      -4.520310      2.126253      1.004511
  O      -4.408323      2.702857     -0.071756
  C      -4.209277      0.318929      2.601562
  C      -3.850940     -0.981461      3.026419
  C      -3.954845     -1.215775      4.416919
  O      -3.813977     -2.304146      5.047791
  C      -6.122762     -3.850865      3.009793
  C      -6.549854     -2.941299      4.016084
  C      -7.665206     -2.122372      3.902085
  C      -7.881638     -1.224831      5.061111
  O      -8.649753     -0.277678      5.122108
  C      -8.475003     -2.179166      2.727217
  C      -9.720932     -1.411355      2.529760
  O     -10.371580     -1.447128      1.488210
  C      -8.059332     -3.046437      1.721281
  C      -6.909186     -3.850071      1.794646
  C      -6.529147     -4.434967      0.507291
  O      -5.475417     -4.994810      0.210410
  C      -1.914714     -5.626729      6.918210
  C      -0.740311     -6.066300      7.613120
  C      -0.581094     -5.920990      8.974421
  C       0.658526     -6.501259      9.578848
  O       1.650750     -6.772478      8.917801
  C      -1.614467     -5.311587      9.770710
  C      -1.509983     -5.016920     11.200143
  O      -0.510083     -5.130593     11.902279
  C      -2.775774     -4.909453      9.126267
  C      -2.955771     -5.030771      7.735148
  C      -4.185611     -4.636413      7.166020
  O      -4.455926     -4.635544      5.924032
  H      -3.256256     -2.226396     -0.137314
  H      -4.555137      0.893391     -1.477758
  H      -4.862606      2.684816      1.911893
  H      -4.498739      1.043982      3.368137
  H      -4.233462     -0.347611      5.038357
  H      -6.007332     -2.953977      4.959650
  H      -7.218216     -1.470365      5.929594
  H     -10.052465     -0.790123      3.385747
  H      -8.652627     -3.066362      0.802424
  H      -7.316359     -4.300108     -0.273564
  H       0.074667     -6.539798      7.066798
  H       0.622634     -6.690641     10.669946
  H      -2.466144     -4.635526     11.640475
  H      -3.578772     -4.455936      9.715647
  H      -4.994299     -4.317617      7.847483
  N      -1.508186     -3.500572      4.352252
  H      -0.954124     -2.725693      3.971562
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.135949365555
  N      -3.013637     -3.183910      2.344981
  C      -2.455977     -4.030018      1.282912
  C      -1.768937     -5.254607      1.862678
  N      -2.631195     -5.908895      2.895455
  C      -3.853710     -6.477366      2.227922
  C      -5.105012     -6.056665      2.971967
  N      -5.067491     -4.637841      3.306982
  Mo     -3.135402     -4.172561      4.260315
  N      -2.105482     -5.767444      5.604958
  C      -1.113824     -6.436850      4.789999
  C      -1.871382     -6.988690      3.599463
  H      -0.628748     -7.276393      5.312554
  H      -0.320424     -5.731901      4.479279
  H      -2.610346     -7.709797      3.972253
  H      -1.215098     -7.501802      2.878392
  H      -5.987957     -6.312199      2.368819
  H      -5.183034     -6.622983      3.920950
  H      -3.910767     -6.095257      1.207556
  H      -3.758045     -7.571454      2.185886
  H      -1.713048     -3.472387      0.690325
  H      -3.266905     -4.327277      0.598177
  H      -0.826797     -4.979210      2.352629
  H      -1.553616     -5.976789      1.057639
  C      -3.411550     -1.956609      2.028625
  C      -3.451966     -1.515322      0.660308
  C      -3.817774     -0.246017      0.283615
  C      -3.936469      0.012556     -1.188398
  O      -3.441946     -0.727440     -2.024952
  C      -4.167196      0.735805      1.275620
  C      -4.452952      2.145963      1.001579
  O      -4.329490      2.717862     -0.075877
  C      -4.177351      0.330444      2.598234
  C      -3.832146     -0.974592      3.021183
  C      -3.946244     -1.207944      4.410831
  O      -3.812271     -2.294683      5.046798
  C      -6.129520     -3.841535      3.014224
  C      -6.551810     -2.911451      4.004722
  C      -7.680217     -2.111146      3.889145
  C      -7.893479     -1.193231      5.033096
  O      -8.683584     -0.264290      5.093463
  C      -8.508724     -2.207923      2.729480
  C      -9.768544     -1.462661      2.532111
  O     -10.441695     -1.544325      1.507360
  C      -8.096210     -3.091766      1.736771
  C      -6.933787     -3.877217      1.811279
  C      -6.561698     -4.484984      0.532401
  O      -5.480626     -4.979332      0.217725
  C      -1.914202     -5.620780      6.914193
  C      -0.727887     -6.035365      7.603666
  C      -0.575383     -5.913479      8.968450
  C       0.676767     -6.473650      9.564475
  O       1.680647     -6.697912      8.903483
  C      -1.626098     -5.347303      9.773360
  C      -1.532005     -5.078740     11.209030
  O      -0.531745     -5.184514     11.911442
  C      -2.792592     -4.956333      9.131735
  C      -2.965197     -5.055577      7.738325
  C      -4.193132     -4.648571      7.172471
  O      -4.462878     -4.614069      5.932012
  H      -3.240809     -2.217203     -0.144511
  H      -4.541211      0.893781     -1.479510
  H      -4.815204      2.705170      1.900842
  H      -4.462741      1.056281      3.365656
  H      -4.230732     -0.338293      5.027544
  H      -5.996960     -2.896087      4.940805
  H      -7.197520     -1.397964      5.886868
  H     -10.083065     -0.806194      3.367928
  H      -8.703406     -3.141912      0.828187
  H      -7.338256     -4.325919     -0.254712
  H       0.102645     -6.474371      7.051891
  H       0.638087     -6.699052     10.648736
  H      -2.497540     -4.727678     11.654331
  H      -3.606283     -4.528420      9.725758
  H      -5.002601     -4.342377      7.859362
  N      -1.500192     -3.496913      4.344425
  H      -0.936674     -2.730232      3.961247
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.155953202171
  N      -3.006951     -3.183725      2.334881
  C      -2.468644     -4.037748      1.271102
  C      -1.783398     -5.264173      1.851862
  N      -2.636544     -5.908715      2.899385
  C      -3.868629     -6.475679      2.255164
  C      -5.107553     -6.038686      3.012935
  N      -5.067694     -4.613075      3.320468
  Mo     -3.128920     -4.158422      4.265108
  N      -2.107049     -5.751095      5.601829
  C      -1.110150     -6.412556      4.783315
  C      -1.865552     -6.980371      3.602430
  H      -0.597655     -7.235233      5.305173
  H      -0.343526     -5.688012      4.452602
  H      -2.595579     -7.707223      3.981124
  H      -1.203916     -7.488715      2.882814
  H      -6.002488     -6.309872      2.434303
  H      -5.166422     -6.584545      3.975601
  H      -3.935217     -6.102385      1.231953
  H      -3.784476     -7.571266      2.223761
  H      -1.726126     -3.491704      0.667232
  H      -3.290016     -4.332512      0.597475
  H      -0.831803     -4.994090      2.326579
  H      -1.583308     -5.991979      1.048037
  C      -3.399586     -1.955513      2.016837
  C      -3.438214     -1.508793      0.648342
  C      -3.787525     -0.234038      0.275967
  C      -3.901085      0.034140     -1.194826
  O      -3.407227     -0.701051     -2.035771
  C      -4.126890      0.748876      1.270615
  C      -4.388688      2.162427      0.992781
  O      -4.259954      2.724950     -0.089109
  C      -4.143819      0.340416      2.591193
  C      -3.811089     -0.969628      3.011239
  C      -3.931800     -1.199021      4.401118
  O      -3.805471     -2.281394      5.047933
  C      -6.137227     -3.830100      3.020614
  C      -6.556206     -2.876727      3.992120
  C      -7.697128     -2.095478      3.873831
  C      -7.907959     -1.154558      4.999683
  O      -8.717224     -0.241833      5.058438
  C      -8.543612     -2.235194      2.730391
  C      -9.817008     -1.513636      2.529724
  O     -10.509749     -1.642946      1.522481
  C      -8.133202     -3.137401      1.753314
  C      -6.958696     -3.904023      1.830406
  C      -6.592533     -4.537451      0.562717
  O      -5.482686     -4.950055      0.229221
  C      -1.906270     -5.599687      6.911884
  C      -0.707748     -5.985084      7.595831
  C      -0.564456     -5.894998      8.964441
  C       0.700167     -6.435929      9.550480
  O       1.715594     -6.606512      8.891175
  C      -1.637208     -5.387670      9.779196
  C      -1.560973     -5.181306     11.230504
  O      -0.560085     -5.283233     11.932583
  C      -2.807796     -5.003959      9.140323
  C      -2.968512     -5.069704      7.743904
  C      -4.197353     -4.654570      7.182192
  O      -4.467929     -4.587507      5.945185
  H      -3.232921     -2.209640     -0.159180
  H      -4.541555      0.891877     -1.481882
  H      -4.768185      2.725156      1.882978
  H      -4.422037      1.067232      3.360562
  H      -4.218441     -0.323655      5.008790
  H      -5.988941     -2.829283      4.919500
  H      -7.180990     -1.317789      5.837083
  H     -10.117910     -0.822083      3.341981
  H      -8.753291     -3.219320      0.855673
  H      -7.353427     -4.340754     -0.231497
  H       0.139918     -6.383842      7.038980
  H       0.657874     -6.707711     10.624181
  H      -2.539381     -4.878375     11.683938
  H      -3.636720     -4.613869      9.739823
  H      -5.010148     -4.372053      7.876288
  N      -1.491651     -3.487285      4.333607
  H      -0.893680     -2.744446      3.956004
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.157946668753
  N      -3.001049     -3.185291      2.330822
  C      -2.456219     -4.035426      1.268490
  C      -1.765811     -5.260302      1.852685
  N      -2.628576     -5.909291      2.890191
  C      -3.855959     -6.469232      2.230821
  C      -5.102479     -6.036787      2.982236
  N      -5.064328     -4.615457      3.310861
  Mo     -3.131925     -4.167096      4.263466
  N      -2.106471     -5.749756      5.601242
  C      -1.132860     -6.457681      4.790994
  C      -1.885593     -6.996921      3.598951
  H      -0.661396     -7.299785      5.320711
  H      -0.332301     -5.766432      4.468057
  H      -2.636066     -7.708170      3.967176
  H      -1.225977     -7.518993      2.887185
  H      -5.991332     -6.298194      2.389615
  H      -5.176193     -6.597458      3.935615
  H      -3.914850     -6.090178      1.208929
  H      -3.775677     -7.564748      2.192748
  H      -1.713250     -3.486942      0.667197
  H      -3.271764     -4.336807      0.590933
  H      -0.815835     -4.988687      2.329825
  H      -1.559874     -5.985504      1.047914
  C      -3.397305     -1.958002      2.018044
  C      -3.450805     -1.506284      0.651123
  C      -3.809923     -0.232349      0.287224
  C      -3.953325      0.035951     -1.180927
  O      -3.464062     -0.688945     -2.033672
  C      -4.135458      0.748575      1.289396
  C      -4.403491      2.159934      1.011689
  O      -4.268743      2.723439     -0.069598
  C      -4.136452      0.336818      2.608839
  C      -3.802782     -0.976127      3.020446
  C      -3.916150     -1.209987      4.410628
  O      -3.795997     -2.294257      5.057666
  C      -6.136463     -3.834158      3.014846
  C      -6.559987     -2.887369      3.991693
  C      -7.697117     -2.100951      3.874968
  C      -7.912740     -1.170657      5.007937
  O      -8.721613     -0.257351      5.074182
  C      -8.536803     -2.226819      2.723618
  C      -9.805764     -1.499213      2.517892
  O     -10.493142     -1.620271      1.505121
  C      -8.121937     -3.121097      1.740561
  C      -6.949620     -3.890653      1.816679
  C      -6.573307     -4.510071      0.544809
  O      -5.486671     -4.998911      0.233775
  C      -1.906363     -5.597540      6.912972
  C      -0.712244     -5.989301      7.599474
  C      -0.566632     -5.881801      8.966882
  C       0.697968     -6.422228      9.555483
  O       1.708720     -6.610393      8.893761
  C      -1.632834     -5.353494      9.777109
  C      -1.546827     -5.130559     11.227994
  O      -0.543935     -5.242161     11.926119
  C      -2.802512     -4.968254      9.136813
  C      -2.964662     -5.049242      7.741767
  C      -4.200316     -4.651184      7.178805
  O      -4.469651     -4.599048      5.942857
  H      -3.257101     -2.206105     -0.160697
  H      -4.570141      0.916322     -1.453064
  H      -4.745045      2.731368      1.912129
  H      -4.405868      1.061188      3.384024
  H      -4.190382     -0.330324      5.017900
  H      -5.996323     -2.846323      4.922066
  H      -7.201458     -1.356882      5.854699
  H     -10.119865     -0.827731      3.342244
  H      -8.735530     -3.190246      0.837126
  H      -7.362655     -4.387642     -0.237120
  H       0.131889     -6.402038      7.046193
  H       0.659691     -6.672940     10.634641
  H      -2.521865     -4.819134     11.683737
  H      -3.628513     -4.565877      9.732722
  H      -5.017043     -4.383090      7.874549
  N      -1.493788     -3.487330      4.339047
  H      -0.851522     -2.769931      3.985086
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.158452069781
  N      -2.997987     -3.174894      2.333085
  C      -2.462753     -4.028847      1.267015
  C      -1.771029     -5.252617      1.843740
  N      -2.621993     -5.901748      2.888080
  C      -3.855946     -6.466511      2.241401
  C      -5.091933     -6.031783      3.003620
  N      -5.054682     -4.604760      3.307577
  Mo     -3.115906     -4.155903      4.260891
  N      -2.119412     -5.760398      5.598571
  C      -1.117813     -6.422892      4.789047
  C      -1.861230     -6.980670      3.592380
  H      -0.619150     -7.250932      5.316202
  H      -0.338520     -5.701793      4.474656
  H      -2.598516     -7.707787      3.957358
  H      -1.193886     -7.487871      2.877575
  H      -5.989895     -6.307015      2.432266
  H      -5.142382     -6.577473      3.966709
  H      -3.926761     -6.093339      1.218516
  H      -3.773758     -7.561759      2.207927
  H      -1.725076     -3.479363      0.660386
  H      -3.284758     -4.328075      0.596454
  H      -0.819752     -4.979026      2.316840
  H      -1.569162     -5.978850      1.038585
  C      -3.389584     -1.947044      2.020235
  C      -3.440546     -1.505599      0.652238
  C      -3.791301     -0.231507      0.281022
  C      -3.938102      0.022135     -1.188668
  O      -3.414566     -0.689927     -2.031383
  C      -4.111469      0.756613      1.277751
  C      -4.363299      2.171020      0.998186
  O      -4.207341      2.734766     -0.079715
  C      -4.118939      0.350724      2.599758
  C      -3.792359     -0.961527      3.017502
  C      -3.910696     -1.196344      4.406163
  O      -3.791697     -2.283598      5.046083
  C      -6.126915     -3.825565      3.012928
  C      -6.542084     -2.873987      3.986582
  C      -7.690256     -2.101566      3.880877
  C      -7.900428     -1.167668      5.011909
  O      -8.731732     -0.276902      5.089275
  C      -8.546877     -2.246924      2.746356
  C      -9.824962     -1.531908      2.558948
  O     -10.532719     -1.673657      1.564160
  C      -8.137258     -3.144241      1.764263
  C      -6.953874     -3.897921      1.826304
  C      -6.587021     -4.508404      0.547128
  O      -5.512191     -5.015505      0.229180
  C      -1.926309     -5.615626      6.908358
  C      -0.730870     -6.005102      7.593025
  C      -0.587594     -5.904015      8.961645
  C       0.680579     -6.437771      9.549254
  O       1.695640     -6.605018      8.888601
  C      -1.655977     -5.380330      9.771285
  C      -1.575675     -5.137583     11.211215
  O      -0.575334     -5.225553     11.914864
  C      -2.826484     -4.999613      9.130543
  C      -2.987281     -5.075700      7.735151
  C      -4.214725     -4.661694      7.169095
  O      -4.471406     -4.583027      5.930662
  H      -3.251836     -2.211870     -0.154668
  H      -4.580456      0.879157     -1.471362
  H      -4.709939      2.745478      1.893857
  H      -4.385098      1.080021      3.370780
  H      -4.190138     -0.322594      5.019314
  H      -5.967715     -2.823239      4.909499
  H      -7.163293     -1.324588      5.841321
  H     -10.118317     -0.837760      3.371888
  H      -8.762783     -3.226454      0.870581
  H      -7.411367     -4.455239     -0.205204
  H       0.116304     -6.406565      7.037406
  H       0.640550     -6.705595     10.623586
  H      -2.550779     -4.814182     11.655871
  H      -3.651411     -4.596101      9.726046
  H      -5.030429     -4.383048      7.860951
  N      -1.484973     -3.485647      4.339032
  H      -0.894618     -2.737711      3.960364
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.158682377680
  N      -3.007314     -3.173298      2.332145
  C      -2.477562     -4.027510      1.263502
  C      -1.781906     -5.250707      1.836958
  N      -2.627168     -5.901023      2.885054
  C      -3.863085     -6.469113      2.245510
  C      -5.094799     -6.036445      3.016552
  N      -5.059905     -4.607561      3.310938
  Mo     -3.120747     -4.154197      4.259620
  N      -2.121837     -5.755989      5.592324
  C      -1.119987     -6.419514      4.782431
  C      -1.861506     -6.977925      3.586863
  H      -0.619656     -7.246413      5.309636
  H      -0.342676     -5.697525      4.466711
  H      -2.595650     -7.707962      3.951672
  H      -1.192403     -7.481880      2.871339
  H      -5.997377     -6.319059      2.455662
  H      -5.133678     -6.576054      3.983696
  H      -3.940889     -6.096256      1.222784
  H      -3.778955     -7.564316      2.211902
  H      -1.742992     -3.478005      0.653164
  H      -3.302916     -4.327236      0.597301
  H      -0.828771     -4.975738      2.305809
  H      -1.582042     -5.976257      1.030755
  C      -3.390758     -1.941313      2.022171
  C      -3.436704     -1.494174      0.655384
  C      -3.771600     -0.214145      0.289354
  C      -3.909266      0.051810     -1.178995
  O      -3.361193     -0.637670     -2.025038
  C      -4.084171      0.772262      1.289378
  C      -4.318480      2.189422      1.010980
  O      -4.144912      2.751950     -0.065067
  C      -4.098257      0.361930      2.609844
  C      -3.784863     -0.955135      3.022920
  C      -3.908072     -1.194542      4.410267
  O      -3.795893     -2.285859      5.045409
  C      -6.137099     -3.834868      3.015612
  C      -6.544460     -2.864833      3.974230
  C      -7.694418     -2.095357      3.863663
  C      -7.895961     -1.142128      4.980232
  O      -8.738297     -0.261416      5.057945
  C      -8.560695     -2.262692      2.738725
  C      -9.839710     -1.550518      2.545789
  O     -10.570073     -1.735707      1.574317
  C      -8.159219     -3.179608      1.771267
  C      -6.976010     -3.933026      1.839454
  C      -6.623402     -4.580305      0.574880
  O      -5.546713     -5.083899      0.256600
  C      -1.926993     -5.610636      6.904001
  C      -0.727762     -5.992318      7.586492
  C      -0.584443     -5.894055      8.955465
  C       0.688944     -6.417127      9.541411
  O       1.708970     -6.561926      8.883049
  C      -1.656172     -5.382822      9.767684
  C      -1.574349     -5.145041     11.209133
  O      -0.575504     -5.249043     11.913386
  C      -2.830220     -5.008161      9.129094
  C      -2.990740     -5.079879      7.733522
  C      -4.220299     -4.668418      7.169051
  O      -4.475718     -4.581800      5.931387
  H      -3.254337     -2.198947     -0.154226
  H      -4.546855      0.914466     -1.457782
  H      -4.651366      2.769851      1.908173
  H      -4.357940      1.091143      3.383365
  H      -4.183825     -0.321919      5.026636
  H      -5.962018     -2.794902      4.890653
  H      -7.150610     -1.283759      5.805350
  H     -10.131721     -0.847537      3.351504
  H      -8.793445     -3.281367      0.885570
  H      -7.442502     -4.515060     -0.182323
  H       0.122691     -6.384584      7.029291
  H       0.652620     -6.684964     10.616266
  H      -2.554761     -4.847548     11.661142
  H      -3.657912     -4.612991      9.726660
  H      -5.038404     -4.400368      7.862475
  N      -1.486291     -3.477139      4.334665
  H      -0.895239     -2.729161      3.956183
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.158768402337
  N      -3.022008     -3.172736      2.323063
  C      -2.488553     -4.026009      1.255998
  C      -1.782048     -5.243603      1.832442
  N      -2.626257     -5.898835      2.877285
  C      -3.858612     -6.471434      2.233273
  C      -5.093654     -6.049583      3.006520
  N      -5.067304     -4.621572      3.305316
  Mo     -3.132102     -4.156941      4.252415
  N      -2.121549     -5.745243      5.586916
  C      -1.133199     -6.439124      4.783584
  C      -1.871864     -6.981250      3.582367
  H      -0.664077     -7.279758      5.318143
  H      -0.329199     -5.743705      4.475992
  H      -2.614493     -7.704924      3.941821
  H      -1.203486     -7.490959      2.870080
  H      -5.994159     -6.335924      2.444214
  H      -5.130583     -6.593225      3.971615
  H      -3.938998     -6.095945      1.211803
  H      -3.767705     -7.565996      2.195116
  H      -1.758388     -3.473073      0.643494
  H      -3.311218     -4.334508      0.590214
  H      -0.831570     -4.960523      2.302191
  H      -1.574317     -5.967373      1.026592
  C      -3.393131     -1.934585      2.019152
  C      -3.433670     -1.476240      0.654470
  C      -3.746109     -0.186757      0.299713
  C      -3.871323      0.103688     -1.165388
  O      -3.343606     -0.589360     -2.021510
  C      -4.043064      0.795145      1.308046
  C      -4.251951      2.216131      1.034060
  O      -4.088286      2.771537     -0.047700
  C      -4.063147      0.376032      2.625293
  C      -3.770922     -0.949046      3.028443
  C      -3.894859     -1.194610      4.414678
  O      -3.797033     -2.290827      5.044451
  C      -6.154140     -3.858517      3.017975
  C      -6.560622     -2.883852      3.972478
  C      -7.713230     -2.117915      3.863824
  C      -7.912694     -1.162156      4.978597
  O      -8.755531     -0.281471      5.057757
  C      -8.584800     -2.293840      2.743238
  C      -9.864870     -1.584084      2.548337
  O     -10.583833     -1.755601      1.565220
  C      -8.185760     -3.217049      1.780525
  C      -7.001854     -3.969462      1.848563
  C      -6.659500     -4.634973      0.591650
  O      -5.583270     -5.139687      0.272541
  C      -1.927614     -5.597560      6.900124
  C      -0.729339     -5.982540      7.582864
  C      -0.583357     -5.873986      8.950562
  C       0.690364     -6.395663      9.538182
  O       1.706732     -6.553736      8.877206
  C      -1.652771     -5.358135      9.762310
  C      -1.567993     -5.127979     11.207585
  O      -0.561782     -5.216212     11.904939
  C      -2.827810     -4.982742      9.124316
  C      -2.990037     -5.059774      7.729155
  C      -4.225790     -4.665252      7.164356
  O      -4.481155     -4.589306      5.926548
  H      -3.263615     -2.178441     -0.160116
  H      -4.519815      0.962727     -1.433593
  H      -4.579310      2.800825      1.930685
  H      -4.308510      1.104395      3.404545
  H      -4.153602     -0.319909      5.035506
  H      -5.974277     -2.805690      4.885330
  H      -7.153021     -1.290099      5.793243
  H     -10.140384     -0.852773      3.334339
  H      -8.824701     -3.326404      0.898894
  H      -7.477795     -4.564322     -0.165887
  H       0.117430     -6.384185      7.026502
  H       0.653230     -6.662281     10.613752
  H      -2.542007     -4.807462     11.659215
  H      -3.655534     -4.587707      9.722330
  H      -5.048848     -4.413899      7.858375
  N      -1.499341     -3.466861      4.325945
  H      -0.887048     -2.731103      3.956841
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.159121886036
  N      -3.027108     -3.170691      2.313638
  C      -2.504895     -4.029590      1.245425
  C      -1.793637     -5.244644      1.820543
  N      -2.626985     -5.898207      2.874290
  C      -3.862305     -6.477944      2.242364
  C      -5.091762     -6.052886      3.021602
  N      -5.068983     -4.620406      3.299861
  Mo     -3.131599     -4.152153      4.246237
  N      -2.127944     -5.742731      5.582651
  C      -1.127869     -6.420829      4.780687
  C      -1.861309     -6.973041      3.579303
  H      -0.647729     -7.254612      5.316177
  H      -0.332963     -5.714277      4.473905
  H      -2.595758     -7.704672      3.939640
  H      -1.188680     -7.476104      2.866400
  H      -5.996612     -6.352445      2.474263
  H      -5.114152     -6.582611      3.994813
  H      -3.950800     -6.109027      1.219488
  H      -3.768823     -7.572428      2.210386
  H      -1.779589     -3.480081      0.624283
  H      -3.333695     -4.339866      0.587579
  H      -0.840252     -4.958301      2.282318
  H      -1.590707     -5.970724      1.015487
  C      -3.385977     -1.928965      2.011523
  C      -3.418688     -1.468608      0.647203
  C      -3.711624     -0.174133      0.294303
  C      -3.826864      0.121797     -1.170265
  O      -3.271177     -0.552334     -2.023488
  C      -3.999503      0.809267      1.303718
  C      -4.184320      2.233789      1.031127
  O      -3.998800      2.788372     -0.047492
  C      -4.030854      0.387894      2.619925
  C      -3.755440     -0.941214      3.021519
  C      -3.886591     -1.187399      4.406749
  O      -3.799182     -2.284506      5.035701
  C      -6.160095     -3.863383      3.015419
  C      -6.563930     -2.888131      3.970415
  C      -7.725959     -2.135079      3.874105
  C      -7.923223     -1.181946      4.991711
  O      -8.783234     -0.320069      5.087595
  C      -8.609718     -2.323742      2.765773
  C      -9.897604     -1.625280      2.583480
  O     -10.637873     -1.824241      1.621727
  C      -8.212090     -3.244623      1.800436
  C      -7.018490     -3.982829      1.854074
  C      -6.680539     -4.632701      0.587536
  O      -5.601328     -5.118155      0.249976
  C      -1.935925     -5.594225      6.895246
  C      -0.735697     -5.972574      7.578347
  C      -0.592081     -5.866538      8.946492
  C       0.683972     -6.381637      9.534600
  O       1.704328     -6.523801      8.876271
  C      -1.665264     -5.357876      9.757797
  C      -1.583925     -5.124302     11.201063
  O      -0.581318     -5.216602     11.902728
  C      -2.841520     -4.988395      9.118929
  C      -3.001652     -5.063254      7.723499
  C      -4.235684     -4.666156      7.157481
  O      -4.487858     -4.580890      5.919670
  H      -3.255321     -2.172080     -0.167572
  H      -4.484522      0.972610     -1.441116
  H      -4.511124      2.822394      1.925068
  H      -4.269435      1.117885      3.399571
  H      -4.143007     -0.312310      5.027984
  H      -5.970003     -2.803776      4.877555
  H      -7.147001     -1.294695      5.792632
  H     -10.172089     -0.896367      3.371947
  H      -8.858394     -3.359896      0.925144
  H      -7.516444     -4.587600     -0.152512
  H       0.114228     -6.366846      7.021784
  H       0.646196     -6.655073     10.608199
  H      -2.562926     -4.820807     11.652884
  H      -3.671214     -4.597266      9.716506
  H      -5.060078     -4.416679      7.850470
  N      -1.503557     -3.465194      4.314726
  H      -0.895673     -2.729374      3.939417
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.159244343308
  N      -3.038779     -3.165937      2.317818
  C      -2.529240     -4.025756      1.243869
  C      -1.810569     -5.239707      1.810807
  N      -2.630392     -5.897128      2.872246
  C      -3.869173     -6.483869      2.253163
  C      -5.090030     -6.059733      3.043864
  N      -5.070340     -4.623797      3.302273
  Mo     -3.131939     -4.151464      4.248252
  N      -2.133540     -5.746065      5.577502
  C      -1.120032     -6.401715      4.774507
  C      -1.847559     -6.963628      3.571729
  H      -0.625346     -7.228296      5.307826
  H      -0.337781     -5.679820      4.470356
  H      -2.569408     -7.708353      3.930947
  H      -1.168965     -7.453629      2.855545
  H      -6.001372     -6.371661      2.514540
  H      -5.093276     -6.576618      4.024176
  H      -3.969399     -6.117043      1.230470
  H      -3.771937     -7.577963      2.222167
  H      -1.811378     -3.476487      0.614195
  H      -3.365397     -4.336282      0.595577
  H      -0.854282     -4.950051      2.264488
  H      -1.612105     -5.964015      1.003018
  C      -3.388670     -1.921025      2.021903
  C      -3.422393     -1.457766      0.659048
  C      -3.703419     -0.159935      0.311108
  C      -3.822115      0.138986     -1.151713
  O      -3.235177     -0.508930     -2.003902
  C      -3.980636      0.822819      1.324130
  C      -4.147876      2.249788      1.053618
  O      -3.929944      2.805490     -0.018297
  C      -4.016919      0.397576      2.639001
  C      -3.752856     -0.935480      3.035427
  C      -3.888314     -1.188026      4.418973
  O      -3.806836     -2.289363      5.040921
  C      -6.161911     -3.871984      3.012001
  C      -6.548478     -2.867231      3.942700
  C      -7.712071     -2.117033      3.842299
  C      -7.894771     -1.136390      4.938749
  O      -8.769917     -0.290905      5.038974
  C      -8.612372     -2.337073      2.753591
  C      -9.900183     -1.639725      2.568469
  O     -10.658655     -1.871864      1.628839
  C      -8.228183     -3.283873      1.807884
  C      -7.033727     -4.020165      1.864507
  C      -6.708725     -4.698414      0.609147
  O      -5.632754     -5.190494      0.271533
  C      -1.942292     -5.599831      6.890434
  C      -0.737713     -5.968277      7.571116
  C      -0.594509     -5.867859      8.939936
  C       0.687348     -6.371886      9.524593
  O       1.710114     -6.493442      8.866023
  C      -1.671547     -5.371650      9.753502
  C      -1.590971     -5.130871     11.193228
  O      -0.586581     -5.204360     11.893844
  C      -2.851761     -5.012519      9.116471
  C      -3.012176     -5.083481      7.721180
  C      -4.246260     -4.684460      7.156709
  O      -4.494953     -4.583198      5.919853
  H      -3.269016     -2.161513     -0.157309
  H      -4.505234      0.969213     -1.422291
  H      -4.460297      2.843641      1.948851
  H      -4.249616      1.126693      3.421041
  H      -4.144311     -0.316653      5.045488
  H      -5.940182     -2.756023      4.837610
  H      -7.103687     -1.224102      5.727912
  H     -10.154130     -0.875520      3.329850
  H      -8.885768     -3.421414      0.944424
  H      -7.555972     -4.680753     -0.119082
  H       0.116483     -6.349043      7.012051
  H       0.650930     -6.660932     10.593831
  H      -2.570533     -4.828101     11.643230
  H      -3.683415     -4.628538      9.715661
  H      -5.072084     -4.441170      7.850102
  N      -1.506317     -3.464498      4.311786
  H      -0.906658     -2.725229      3.930637
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.159399865013
  N      -3.052531     -3.160202      2.313734
  C      -2.555196     -4.023288      1.236601
  C      -1.826080     -5.233487      1.799349
  N      -2.633644     -5.893917      2.867378
  C      -3.874073     -6.487804      2.258206
  C      -5.088720     -6.065911      3.058277
  N      -5.074099     -4.627375      3.301033
  Mo     -3.134495     -4.148017      4.244522
  N      -2.139153     -5.740524      5.570602
  C      -1.120308     -6.391955      4.770440
  C      -1.841578     -6.955387      3.564327
  H      -0.628004     -7.218932      5.305505
  H      -0.336395     -5.669391      4.472137
  H      -2.556466     -7.708041      3.920830
  H      -1.158352     -7.437437      2.847213
  H      -6.004523     -6.388936      2.543577
  H      -5.076357     -6.572469      4.043870
  H      -3.984452     -6.122932      1.235870
  H      -3.772168     -7.581429      2.227579
  H      -1.845661     -3.475554      0.596484
  H      -3.397724     -4.337919      0.598542
  H      -0.868065     -4.937345      2.245262
  H      -1.629286     -5.956919      0.990349
  C      -3.383882     -1.908902      2.024887
  C      -3.416264     -1.439300      0.663698
  C      -3.673287     -0.134513      0.324442
  C      -3.791438      0.177321     -1.135137
  O      -3.191038     -0.452086     -1.991473
  C      -3.928267      0.847300      1.343666
  C      -4.064782      2.276976      1.073640
  O      -3.857986      2.820919     -0.006690
  C      -3.970103      0.417100      2.656488
  C      -3.729610     -0.922944      3.044979
  C      -3.868151     -1.181465      4.427046
  O      -3.803598     -2.288220      5.041480
  C      -6.170876     -3.884887      3.010037
  C      -6.549503     -2.860863      3.922610
  C      -7.720248     -2.121558      3.824233
  C      -7.896794     -1.125174      4.907697
  O      -8.781647     -0.290442      5.011438
  C      -8.635126     -2.370990      2.754116
  C      -9.926905     -1.681611      2.568791
  O     -10.706894     -1.954116      1.657907
  C      -8.257881     -3.335580      1.823546
  C      -7.057648     -4.062376      1.877827
  C      -6.743791     -4.760730      0.630784
  O      -5.667736     -5.248721      0.287551
  C      -1.949150     -5.594405      6.884260
  C      -0.742518     -5.958148      7.563899
  C      -0.599472     -5.858871      8.932822
  C       0.685012     -6.357360      9.516660
  O       1.710677     -6.463455      8.860069
  C      -1.678455     -5.369719      9.747414
  C      -1.597707     -5.130590     11.187173
  O      -0.593690     -5.208312     11.887921
  C      -2.860931     -5.015777      9.111372
  C      -3.021102     -5.084541      7.716112
  C      -4.256707     -4.688471      7.151931
  O      -4.502129     -4.579571      5.915709
  H      -3.281305     -2.143288     -0.155614
  H      -4.492917      0.994397     -1.400133
  H      -4.386493      2.877151      1.961085
  H      -4.187421      1.146447      3.442687
  H      -4.111975     -0.310746      5.059272
  H      -5.930377     -2.726871      4.806505
  H      -7.075567     -1.171943      5.669103
  H     -10.172692     -0.899299      3.314257
  H      -8.926151     -3.494472      0.972020
  H      -7.604154     -4.772862     -0.082004
  H       0.113115     -6.333904      7.003801
  H       0.649378     -6.651734     10.584498
  H      -2.580192     -4.843602     11.640953
  H      -3.694183     -4.637034      9.711643
  H      -5.085077     -4.453762      7.845302
  N      -1.510057     -3.459840      4.299940
  H      -0.907225     -2.725196      3.915015
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.159560359541
  N      -3.072428     -3.152770      2.297828
  C      -2.589905     -4.023422      1.220214
  C      -1.842782     -5.224792      1.782449
  N      -2.635225     -5.888509      2.858292
  C      -3.874753     -6.493694      2.258200
  C      -5.086041     -6.075664      3.064596
  N      -5.080557     -4.634585      3.292678
  Mo     -3.139425     -4.141557      4.232238
  N      -2.145664     -5.724024      5.561355
  C      -1.126908     -6.387755      4.769641
  C      -1.838832     -6.945803      3.556634
  H      -0.655427     -7.222915      5.311252
  H      -0.326036     -5.679114      4.483379
  H      -2.550319     -7.703895      3.907987
  H      -1.150237     -7.422882      2.841314
  H      -6.003837     -6.411158      2.562084
  H      -5.060573     -6.572090      4.055007
  H      -3.995006     -6.133286      1.235746
  H      -3.764697     -7.586527      2.229490
  H      -1.893118     -3.479135      0.563643
  H      -3.439723     -4.348883      0.596940
  H      -0.884241     -4.915723      2.218449
  H      -1.644746     -5.948467      0.973906
  C      -3.373183     -1.891771      2.017960
  C      -3.403173     -1.412332      0.658645
  C      -3.622402     -0.097415      0.332400
  C      -3.741456      0.236177     -1.122036
  O      -3.139557     -0.377462     -1.988479
  C      -3.839009      0.882780      1.361200
  C      -3.931170      2.314270      1.089096
  O      -3.709752      2.842700      0.003429
  C      -3.884311      0.446794      2.671448
  C      -3.683372     -0.903275      3.048551
  C      -3.823034     -1.167491      4.429433
  O      -3.789457     -2.280484      5.035598
  C      -6.187792     -3.906874      3.006365
  C      -6.567400     -2.874290      3.908992
  C      -7.753521     -2.158346      3.824680
  C      -7.930502     -1.158402      4.904981
  O      -8.848180     -0.364618      5.041026
  C      -8.685190     -2.439780      2.777016
  C      -9.987958     -1.769854      2.600931
  O     -10.782823     -2.073155      1.712346
  C      -8.307695     -3.410965      1.853336
  C      -7.093396     -4.115058      1.892432
  C      -6.789373     -4.813075      0.643236
  O      -5.703469     -5.254655      0.268935
  C      -1.959359     -5.575320      6.875973
  C      -0.753534     -5.939683      7.557162
  C      -0.610817     -5.834468      8.925414
  C       0.672894     -6.332681      9.512186
  O       1.698432     -6.443102      8.856218
  C      -1.690031     -5.344778      9.738555
  C      -1.608880     -5.113393     11.181208
  O      -0.603241     -5.195619     11.879944
  C      -2.872703     -4.991476      9.101541
  C      -3.031691     -5.062271      7.706260
  C      -4.270231     -4.675790      7.140083
  O      -4.511792     -4.569601      5.903689
  H      -3.299171     -2.116877     -0.164633
  H      -4.455048      1.047930     -1.374398
  H      -4.210080      2.932587      1.978314
  H      -4.072944      1.177326      3.463994
  H      -4.039022     -0.294347      5.068467
  H      -5.938464     -2.719975      4.781384
  H      -7.086701     -1.174531      5.642909
  H     -10.224923     -0.967868      3.328198
  H      -8.987803     -3.590617      1.015284
  H      -7.664778     -4.848979     -0.050037
  H       0.100594     -6.320671      6.998314
  H       0.633354     -6.633281     10.578452
  H      -2.592013     -4.833986     11.638849
  H      -3.707169     -4.614502      9.701419
  H      -5.102726     -4.451635      7.832177
  N      -1.516738     -3.451964      4.273148
  H      -0.898013     -2.733015      3.884006
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.159736594850
  N      -3.084389     -3.149132      2.301226
  C      -2.615463     -4.020397      1.218183
  C      -1.860367     -5.221359      1.771565
  N      -2.639243     -5.889687      2.855346
  C      -3.879668     -6.504270      2.267429
  C      -5.086959     -6.085663      3.080042
  N      -5.084112     -4.642321      3.294506
  Mo     -3.142070     -4.143683      4.232740
  N      -2.148339     -5.724970      5.555612
  C      -1.121277     -6.375138      4.762515
  C      -1.827061     -6.938643      3.548380
  H      -0.639168     -7.206046      5.301169
  H      -0.330800     -5.654938      4.477567
  H      -2.526988     -7.708013      3.898174
  H      -1.132689     -7.403456      2.830607
  H      -6.007771     -6.428928      2.588338
  H      -5.051192     -6.572350      4.074929
  H      -4.008315     -6.149029      1.244077
  H      -3.765001     -7.596735      2.242983
  H      -1.926954     -3.477158      0.552185
  H      -3.473541     -4.346193      0.606478
  H      -0.898402     -4.909808      2.198069
  H      -1.668387     -5.942971      0.959771
  C      -3.375938     -1.884576      2.028119
  C      -3.404658     -1.397634      0.671131
  C      -3.613105     -0.079335      0.352788
  C      -3.731431      0.264009     -1.099452
  O      -3.124138     -0.339686     -1.969107
  C      -3.819405      0.896949      1.387358
  C      -3.898235      2.329418      1.117963
  O      -3.669963      2.855430      0.032350
  C      -3.866231      0.455020      2.695354
  C      -3.675630     -0.898870      3.064615
  C      -3.818057     -1.169972      4.443809
  O      -3.792237     -2.287146      5.043377
  C      -6.191194     -3.918399      3.000742
  C      -6.555358     -2.858552      3.877870
  C      -7.742041     -2.144031      3.790565
  C      -7.904816     -1.117708      4.848263
  O      -8.825450     -0.327157      4.983242
  C      -8.689083     -2.453521      2.764618
  C      -9.992168     -1.785060      2.586492
  O     -10.801379     -2.113747      1.719990
  C      -8.324814     -3.449235      1.861742
  C      -7.110363     -4.152789      1.902925
  C      -6.821150     -4.879863      0.666683
  O      -5.738749     -5.327200      0.288149
  C      -1.962780     -5.577161      6.871622
  C      -0.754005     -5.932566      7.552408
  C      -0.612599     -5.831411      8.921233
  C       0.675069     -6.320579      9.506637
  O       1.703993     -6.411980      8.853052
  C      -1.695754     -5.352839      9.735487
  C      -1.614370     -5.118975     11.177323
  O      -0.605617     -5.185879     11.873007
  C      -2.880886     -5.007445      9.099054
  C      -3.038773     -5.075331      7.703672
  C      -4.277989     -4.688273      7.138730
  O      -4.518807     -4.574686      5.903427
  H      -3.307142     -2.099172     -0.155454
  H      -4.456299      1.067185     -1.348062
  H      -4.167146      2.950904      2.007923
  H      -4.047359      1.182800      3.492151
  H      -4.028634     -0.299299      5.087952
  H      -5.912723     -2.679436      4.735720
  H      -7.040716     -1.101969      5.562393
  H     -10.212276     -0.954374      3.286334
  H      -9.016276     -3.650037      1.037879
  H      -7.706159     -4.936095     -0.012974
  H       0.104334     -6.302891      6.992884
  H       0.637674     -6.625670     10.571736
  H      -2.597141     -4.838433     11.634965
  H      -3.717852     -4.636897      9.699499
  H      -5.111273     -4.468437      7.831379
  N      -1.517465     -3.453971      4.265353
  H      -0.897527     -2.738357      3.872114
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.159838020110
  N      -3.105347     -3.143830      2.314214
  C      -2.659358     -4.016481      1.222820
  C      -1.887079     -5.214455      1.761144
  N      -2.643443     -5.891973      2.856358
  C      -3.883592     -6.522474      2.284031
  C      -5.087729     -6.104208      3.101263
  N      -5.086286     -4.659007      3.302693
  Mo     -3.142043     -4.149638      4.239386
  N      -2.146502     -5.727019      5.554864
  C      -1.111216     -6.361893      4.760030
  C      -1.808459     -6.928978      3.541332
  H      -0.620531     -7.190937      5.293885
  H      -0.330258     -5.629432      4.480940
  H      -2.491632     -7.715152      3.886812
  H      -1.105684     -7.374825      2.819850
  H      -6.010339     -6.452999      2.617053
  H      -5.044858     -6.582406      4.099764
  H      -4.023350     -6.177020      1.258441
  H      -3.760377     -7.613958      2.267291
  H      -1.988528     -3.474446      0.538336
  H      -3.531611     -4.346777      0.634259
  H      -0.920604     -4.896577      2.172262
  H      -1.703828     -5.932258      0.944006
  C      -3.388450     -1.875730      2.052565
  C      -3.430548     -1.380369      0.698941
  C      -3.637510     -0.060082      0.391579
  C      -3.779681      0.289440     -1.057485
  O      -3.175850     -0.301688     -1.938009
  C      -3.821283      0.911906      1.435194
  C      -3.893090      2.345102      1.168827
  O      -3.691721      2.866673      0.075529
  C      -3.853484      0.463102      2.741018
  C      -3.668133     -0.894755      3.099063
  C      -3.801418     -1.175155      4.477302
  O      -3.783740     -2.297902      5.067632
  C      -6.186404     -3.935793      2.989085
  C      -6.522499     -2.828891      3.817951
  C      -7.702713     -2.106372      3.715054
  C      -7.841052     -1.032368      4.727912
  O      -8.770287     -0.252359      4.863320
  C      -8.669382     -2.453169      2.719713
  C      -9.965561     -1.776047      2.528581
  O     -10.788876     -2.128487      1.685096
  C      -8.327824     -3.490608      1.855456
  C      -7.119591     -4.203501      1.910351
  C      -6.848715     -4.975932      0.697511
  O      -5.772296     -5.440372      0.321707
  C      -1.962480     -5.581286      6.871383
  C      -0.752023     -5.931900      7.551696
  C      -0.610387     -5.833660      8.920706
  C       0.679541     -6.319681      9.503749
  O       1.706282     -6.412735      8.847164
  C      -1.695446     -5.361270      9.736085
  C      -1.612467     -5.124822     11.177031
  O      -0.600245     -5.177665     11.868273
  C      -2.882239     -5.021368      9.100572
  C      -3.040360     -5.087764      7.705216
  C      -4.280899     -4.699958      7.142645
  O      -4.523735     -4.585210      5.908358
  H      -3.347180     -2.078892     -0.131702
  H      -4.504435      1.097175     -1.290785
  H      -4.157576      2.968996      2.058105
  H      -4.018586      1.186957      3.544709
  H      -3.996335     -0.307326      5.130136
  H      -5.860608     -2.613341      4.653026
  H      -6.966088     -0.992400      5.427705
  H     -10.157737     -0.901778      3.182183
  H      -9.032428     -3.718515      1.049997
  H      -7.743736     -5.058046      0.034002
  H       0.108381     -6.296286      6.991453
  H       0.640554     -6.641316     10.563759
  H      -2.594999     -4.846836     11.636252
  H      -3.720385     -4.654489      9.701543
  H      -5.112478     -4.478345      7.836816
  N      -1.515676     -3.465728      4.253953
  H      -0.893713     -2.758223      3.849966
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.160084529245
  N      -3.131179     -3.134596      2.321227
  C      -2.714434     -4.013068      1.222884
  C      -1.920136     -5.204684      1.746303
  N      -2.649443     -5.890583      2.854799
  C      -3.889228     -6.538864      2.300600
  C      -5.088745     -6.121484      3.124150
  N      -5.090833     -4.674387      3.308823
  Mo     -3.141816     -4.150382      4.241150
  N      -2.146841     -5.722295      5.551906
  C      -1.105210     -6.347439      4.757438
  C      -1.792386     -6.915294      3.532250
  H      -0.612911     -7.177516      5.288403
  H      -0.327871     -5.607806      4.487287
  H      -2.458960     -7.718157      3.871611
  H      -1.080834     -7.341805      2.807887
  H      -6.013346     -6.478769      2.650670
  H      -5.035450     -6.588779      4.126949
  H      -4.042785     -6.205835      1.272538
  H      -3.755869     -7.628952      2.293353
  H      -2.066305     -3.474941      0.514315
  H      -3.602791     -4.352077      0.664229
  H      -0.949257     -4.876966      2.138851
  H      -1.746094     -5.919874      0.924924
  C      -3.394865     -1.860217      2.072631
  C      -3.452804     -1.354150      0.723106
  C      -3.645023     -0.028957      0.429678
  C      -3.815555      0.331821     -1.014128
  O      -3.241476     -0.263947     -1.911070
  C      -3.789922      0.938590      1.484393
  C      -3.840180      2.373358      1.223268
  O      -3.631360      2.892636      0.129983
  C      -3.805072      0.481437      2.787208
  C      -3.639083     -0.882596      3.131697
  C      -3.760115     -1.171762      4.509325
  O      -3.762243     -2.300317      5.089538
  C      -6.187307     -3.957155      2.976570
  C      -6.506111     -2.812348      3.759581
  C      -7.687607     -2.094070      3.646652
  C      -7.812513     -0.983269      4.620820
  O      -8.745114     -0.206282      4.747759
  C      -8.671671     -2.481208      2.683667
  C      -9.967198     -1.807104      2.482796
  O     -10.809533     -2.197204      1.675467
  C      -8.343361     -3.551738      1.855315
  C      -7.134071     -4.261859      1.918596
  C      -6.876260     -5.067212      0.724660
  O      -5.800843     -5.528808      0.342194
  C      -1.965465     -5.578695      6.868705
  C      -0.755006     -5.929435      7.549023
  C      -0.613036     -5.832234      8.917936
  C       0.676392     -6.321151      9.500108
  O       1.707150     -6.398706      8.848135
  C      -1.698303     -5.361421      9.733670
  C      -1.613417     -5.126665     11.174832
  O      -0.598441     -5.174488     11.862033
  C      -2.885391     -5.022435      9.098622
  C      -3.043622     -5.087838      7.703185
  C      -4.285474     -4.699727      7.142333
  O      -4.530065     -4.586681      5.908765
  H      -3.397397     -2.049609     -0.112363
  H      -4.553790      1.132589     -1.227399
  H      -4.056068      3.003582      2.120764
  H      -3.941134      1.201888      3.599206
  H      -3.927645     -0.305488      5.171763
  H      -5.829282     -2.561800      4.572100
  H      -6.907641     -0.888510      5.275852
  H     -10.145640     -0.904950      3.101522
  H      -9.059408     -3.808541      1.068894
  H      -7.782439     -5.180987      0.081664
  H       0.105310     -6.293701      6.988639
  H       0.638667     -6.638806     10.561271
  H      -2.595892     -4.854716     11.637348
  H      -3.723932     -4.657028      9.699812
  H      -5.115200     -4.475604      7.837931
  N      -1.513913     -3.476209      4.230853
  H      -0.888153     -2.781531      3.811464
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.160285783941
  N      -3.151065     -3.125783      2.318472
  C      -2.768015     -4.013317      1.214618
  C      -1.955115     -5.199611      1.723923
  N      -2.655509     -5.889303      2.849073
  C      -3.896133     -6.555988      2.320386
  C      -5.088471     -6.134020      3.153302
  N      -5.095307     -4.683879      3.309312
  Mo     -3.140294     -4.145846      4.234640
  N      -2.149336     -5.711217      5.541888
  C      -1.097970     -6.322973      4.747716
  C      -1.773053     -6.897819      3.519463
  H      -0.593997     -7.147153      5.276515
  H      -0.333904     -5.569344      4.479978
  H      -2.420125     -7.717970      3.854356
  H      -1.051520     -7.303688      2.793230
  H      -6.017224     -6.506715      2.700681
  H      -5.017043     -6.580434      4.164166
  H      -4.065051     -6.240472      1.288970
  H      -3.754233     -7.644889      2.328565
  H      -2.142136     -3.482639      0.481176
  H      -3.673325     -4.359565      0.688413
  H      -0.978199     -4.864401      2.094893
  H      -1.794115     -5.914661      0.899898
  C      -3.389518     -1.844161      2.079921
  C      -3.455838     -1.326691      0.734516
  C      -3.618426      0.005302      0.453887
  C      -3.801280      0.382857     -0.984409
  O      -3.239998     -0.205610     -1.894236
  C      -3.723525      0.967893      1.517750
  C      -3.739245      2.404258      1.263045
  O      -3.532049      2.920284      0.167611
  C      -3.730624      0.502415      2.817281
  C      -3.594238     -0.868083      3.150047
  C      -3.710709     -1.163726      4.526989
  O      -3.738717     -2.297240      5.098668
  C      -6.192468     -3.975056      2.963451
  C      -6.503191     -2.804840      3.712352
  C      -7.694964     -2.103107      3.605390
  C      -7.809738     -0.965870      4.550077
  O      -8.756326     -0.208651      4.693118
  C      -8.699374     -2.532781      2.681466
  C     -10.005824     -1.878516      2.488025
  O     -10.867632     -2.310951      1.723323
  C      -8.376948     -3.623478      1.877551
  C      -7.157122     -4.316241      1.931793
  C      -6.913025     -5.137401      0.746133
  O      -5.835548     -5.568928      0.334032
  C      -1.972596     -5.569610      6.861495
  C      -0.762048     -5.914554      7.544825
  C      -0.625183     -5.821913      8.914663
  C       0.665399     -6.304580      9.499513
  O       1.700479     -6.366789      8.852845
  C      -1.715818     -5.361940      9.728692
  C      -1.633690     -5.131681     11.171215
  O      -0.617236     -5.172714     11.856932
  C      -2.902356     -5.026264      9.090947
  C      -3.055168     -5.086782      7.694672
  C      -4.296588     -4.696444      7.133055
  O      -4.540106     -4.579053      5.900606
  H      -3.430305     -2.017541     -0.106247
  H      -4.531833      1.195404     -1.180599
  H      -3.926068      3.038142      2.164441
  H      -3.836829      1.220037      3.636323
  H      -3.852797     -0.298573      5.196765
  H      -5.812103     -2.522468      4.501129
  H      -6.877907     -0.822154      5.157027
  H     -10.176345     -0.953370      3.073977
  H      -9.106689     -3.909973      1.114207
  H      -7.834449     -5.286457      0.132567
  H       0.103292     -6.269926      6.986511
  H       0.624154     -6.634074     10.557194
  H      -2.616956     -4.862320     11.633847
  H      -3.745008     -4.667292      9.690446
  H      -5.127046     -4.474981      7.828921
  N      -1.505213     -3.479702      4.198505
  H      -0.875772     -2.798231      3.763036
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.160441671446
  N      -3.176834     -3.117739      2.319382
  C      -2.824584     -4.012879      1.211168
  C      -1.986940     -5.190190      1.704901
  N      -2.655780     -5.887433      2.845262
  C      -3.894038     -6.577558      2.340160
  C      -5.084755     -6.154630      3.176270
  N      -5.097381     -4.703461      3.312426
  Mo     -3.136575     -4.144160      4.229540
  N      -2.141920     -5.696072      5.538018
  C      -1.086470     -6.303518      4.745046
  C      -1.749470     -6.879642      3.510398
  H      -0.579581     -7.126344      5.272924
  H      -0.327639     -5.542921      4.482192
  H      -2.378529     -7.716582      3.837178
  H      -1.017223     -7.264111      2.783448
  H      -6.013655     -6.539695      2.734533
  H      -5.003256     -6.586707      4.192128
  H      -4.076210     -6.285167      1.304090
  H      -3.739436     -7.664232      2.368220
  H      -2.227092     -3.486529      0.451598
  H      -3.744565     -4.372977      0.721272
  H      -1.005869     -4.844016      2.054513
  H      -1.836309     -5.903813      0.877653
  C      -3.400517     -1.831622      2.092085
  C      -3.487557     -1.303406      0.752027
  C      -3.630728      0.033757      0.483888
  C      -3.836072      0.425709     -0.948062
  O      -3.331788     -0.186961     -1.875052
  C      -3.694565      0.990347      1.556716
  C      -3.688058      2.429136      1.314895
  O      -3.501085      2.952225      0.219170
  C      -3.681367      0.515426      2.852563
  C      -3.564640     -0.859749      3.174062
  C      -3.664294     -1.161127      4.551647
  O      -3.710146     -2.297406      5.117870
  C      -6.188534     -3.997246      2.947915
  C      -6.479249     -2.794771      3.653820
  C      -7.670380     -2.093277      3.542592
  C      -7.762693     -0.917818      4.441740
  O      -8.715809     -0.171076      4.595576
  C      -8.695321     -2.555385      2.657081
  C     -10.003308     -1.905076      2.464328
  O     -10.881244     -2.363543      1.733638
  C      -8.389266     -3.673832      1.885589
  C      -7.169207     -4.366372      1.940590
  C      -6.944974     -5.215703      0.771805
  O      -5.872588     -5.644473      0.343479
  C      -1.972835     -5.558983      6.859251
  C      -0.765926     -5.907765      7.547255
  C      -0.634818     -5.816992      8.917594
  C       0.652421     -6.303251      9.507447
  O       1.693349     -6.352839      8.869512
  C      -1.728519     -5.358571      9.727905
  C      -1.650983     -5.138118     11.173130
  O      -0.637864     -5.198629     11.862539
  C      -2.911855     -5.019782      9.086069
  C      -3.058483     -5.076700      7.688684
  C      -4.300387     -4.688990      7.125421
  O      -4.546321     -4.579107      5.893375
  H      -3.492805     -1.988681     -0.093913
  H      -4.554463      1.254053     -1.121839
  H      -3.845628      3.058068      2.225363
  H      -3.755932      1.228992      3.678677
  H      -3.775126     -0.296554      5.228012
  H      -5.770556     -2.482250      4.415061
  H      -6.819368     -0.752551      5.025246
  H     -10.160121     -0.957171      3.016791
  H      -9.132220     -3.983569      1.144328
  H      -7.879904     -5.395041      0.187611
  H       0.101356     -6.263767      6.992423
  H       0.605992     -6.633982     10.564683
  H      -2.639060     -4.892646     11.638885
  H      -3.757718     -4.663327      9.682559
  H      -5.130317     -4.467458      7.822101
  N      -1.499102     -3.486105      4.163636
  H      -0.865554     -2.821483      3.708833
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.160633705692
  N      -3.208828     -3.114952      2.325028
  C      -2.879348     -4.015239      1.214242
  C      -2.012939     -5.179965      1.692914
  N      -2.651490     -5.887625      2.844849
  C      -3.884500     -6.601926      2.356507
  C      -5.079334     -6.183274      3.189069
  N      -5.098132     -4.733397      3.319578
  Mo     -3.132080     -4.147923      4.227277
  N      -2.125516     -5.680478      5.542455
  C      -1.073610     -6.295627      4.751602
  C      -1.727147     -6.866580      3.508032
  H      -0.575226     -7.122914      5.280627
  H      -0.308411     -5.538314      4.495629
  H      -2.343014     -7.717068      3.824183
  H      -0.985169     -7.232777      2.781780
  H      -6.004104     -6.575921      2.745480
  H      -4.997440     -6.611530      4.205962
  H      -4.075135     -6.333725      1.315405
  H      -3.715420     -7.685454      2.404756
  H      -2.313222     -3.488739      0.431185
  H      -3.808872     -4.394924      0.758751
  H      -1.030532     -4.819935      2.024320
  H      -1.867988     -5.890977      0.862214
  C      -3.431210     -1.827837      2.109011
  C      -3.550297     -1.292691      0.775203
  C      -3.688279      0.047216      0.516497
  C      -3.929745      0.446068     -0.908383
  O      -3.470930     -0.176340     -1.852166
  C      -3.713258      0.999289      1.595465
  C      -3.699865      2.441514      1.371250
  O      -3.540379      2.981631      0.279862
  C      -3.669088      0.516336      2.887873
  C      -3.558424     -0.861259      3.201211
  C      -3.628476     -1.166339      4.580628
  O      -3.680285     -2.302969      5.145949
  C      -6.177660     -4.023416      2.936471
  C      -6.443689     -2.793272      3.605012
  C      -7.623688     -2.076865      3.478142
  C      -7.690851     -0.867243      4.332518
  O      -8.628745     -0.096323      4.455323
  C      -8.661555     -2.549646      2.613407
  C      -9.961077     -1.886669      2.411510
  O     -10.849761     -2.351492      1.698285
  C      -8.375853     -3.693351      1.871769
  C      -7.165803     -4.402414      1.940383
  C      -6.957807     -5.279913      0.790761
  O      -5.891087     -5.721489      0.361973
  C      -1.965672     -5.550144      6.863317
  C      -0.766147     -5.914352      7.556415
  C      -0.638606     -5.818743      8.926305
  C       0.641365     -6.318833      9.521799
  O       1.680159     -6.392488      8.883363
  C      -1.730270     -5.346596      9.731579
  C      -1.657269     -5.133757     11.178877
  O      -0.645619     -5.197689     11.870133
  C      -2.908149     -4.997832      9.085276
  C      -3.051035     -5.057279      7.687144
  C      -4.295111     -4.678291      7.122303
  O      -4.547518     -4.588469      5.890265
  H      -3.585263     -1.973346     -0.074142
  H      -4.585201      1.329078     -1.057334
  H      -3.826463      3.057291      2.295588
  H      -3.713966      1.226420      3.719104
  H      -3.706478     -0.301303      5.260938
  H      -5.721721     -2.463694      4.346862
  H      -6.737961     -0.686589      4.895424
  H     -10.107306     -0.929036      2.950165
  H      -9.125887     -4.011627      1.141395
  H      -7.897791     -5.464694      0.216900
  H       0.097892     -6.284106      7.005588
  H       0.583038     -6.665246     10.573284
  H      -2.645447     -4.883948     11.641752
  H      -3.754037     -4.635418      9.677897
  H      -5.122545     -4.453274      7.820916
  N      -1.498849     -3.496145      4.131797
  H      -0.863124     -2.848967      3.656210
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.160805568571
  N      -3.223027     -3.112230      2.329775
  C      -2.911932     -4.014234      1.215434
  C      -2.037005     -5.177297      1.682845
  N      -2.655629     -5.887075      2.844694
  C      -3.889725     -6.610181      2.372424
  C      -5.079025     -6.188063      3.211949
  N      -5.101846     -4.737710      3.325789
  Mo     -3.132800     -4.146059      4.227630
  N      -2.125137     -5.676842      5.537433
  C      -1.064099     -6.272871      4.743091
  C      -1.711385     -6.853184      3.499695
  H      -0.547233     -7.090361      5.269170
  H      -0.315979     -5.499944      4.484195
  H      -2.309533     -7.716803      3.813752
  H      -0.964677     -7.201974      2.769749
  H      -6.006445     -6.590537      2.783136
  H      -4.983571     -6.603544      4.233067
  H      -4.088695     -6.350441      1.330429
  H      -3.717653     -7.692811      2.428013
  H      -2.358363     -3.488969      0.422691
  H      -3.849022     -4.394174      0.774910
  H      -1.051303     -4.814364      2.000607
  H      -1.901245     -5.887696      0.850212
  C      -3.437039     -1.822862      2.117803
  C      -3.559090     -1.283470      0.786341
  C      -3.684393      0.058442      0.531313
  C      -3.928576      0.463408     -0.890754
  O      -3.478516     -0.159930     -1.838137
  C      -3.695542      1.007942      1.612464
  C      -3.667764      2.451440      1.395792
  O      -3.502107      2.997219      0.308463
  C      -3.652116      0.520992      2.903556
  C      -3.551205     -0.858150      3.213170
  C      -3.619658     -1.166004      4.592133
  O      -3.675786     -2.303933      5.154458
  C      -6.180925     -4.032207      2.936143
  C      -6.439081     -2.788137      3.582148
  C      -7.615639     -2.068482      3.444313
  C      -7.672446     -0.841170      4.274110
  O      -8.608284     -0.067138      4.392991
  C      -8.658663     -2.553062      2.592118
  C      -9.956635     -1.889358      2.382017
  O     -10.850880     -2.366957      1.684190
  C      -8.381672     -3.713515      1.873467
  C      -7.174951     -4.427230      1.952416
  C      -6.974926     -5.332125      0.822376
  O      -5.912265     -5.794763      0.405400
  C      -1.966809     -5.552516      6.859752
  C      -0.765344     -5.911907      7.552200
  C      -0.639615     -5.822448      8.922762
  C       0.643397     -6.315939      9.516965
  O       1.685915     -6.367706      8.882614
  C      -1.734086     -5.359926      9.729271
  C      -1.661665     -5.145627     11.175465
  O      -0.649149     -5.199729     11.865950
  C      -2.913536     -5.015850      9.083496
  C      -3.055344     -5.070208      7.685246
  C      -4.300224     -4.689051      7.122525
  O      -4.553547     -4.587671      5.892340
  H      -3.605839     -1.960739     -0.065043
  H      -4.583152      1.347699     -1.034899
  H      -3.793411      3.061916      2.323919
  H      -3.688932      1.229347      3.736633
  H      -3.693981     -0.302423      5.274636
  H      -5.714533     -2.447986      4.316291
  H      -6.718024     -0.657608      4.833301
  H     -10.094310     -0.916463      2.894679
  H      -9.136304     -4.043936      1.153375
  H      -7.917267     -5.525736      0.255059
  H       0.102576     -6.270883      7.000434
  H       0.585242     -6.674493     10.564357
  H      -2.649513     -4.893237     11.637359
  H      -3.761165     -4.658665      9.676775
  H      -5.127402     -4.469907      7.823575
  N      -1.499223     -3.493478      4.122245
  H      -0.871516     -2.844231      3.638664
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.160938266566
  N      -3.235781     -3.113305      2.331232
  C      -2.933336     -4.014586      1.214763
  C      -2.048404     -5.173032      1.673910
  N      -2.649437     -5.886156      2.843318
  C      -3.882784     -6.619629      2.384171
  C      -5.070214     -6.196237      3.226794
  N      -5.100511     -4.746211      3.326117
  Mo     -3.133217     -4.145509      4.224935
  N      -2.118464     -5.668015      5.533327
  C      -1.050370     -6.252763      4.738724
  C      -1.688087     -6.839142      3.492763
  H      -0.523321     -7.063389      5.264860
  H      -0.311359     -5.471480      4.479834
  H      -2.269648     -7.716049      3.800609
  H      -0.934862     -7.169425      2.760924
  H      -5.997685     -6.610629      2.810051
  H      -4.963035     -6.599852      4.251749
  H      -4.086476     -6.368387      1.340915
  H      -3.707075     -7.701285      2.447564
  H      -2.390122     -3.486772      0.416555
  H      -3.873473     -4.396982      0.781642
  H      -1.061981     -4.803846      1.981577
  H      -1.916292     -5.882155      0.839719
  C      -3.448857     -1.823189      2.120865
  C      -3.571779     -1.282920      0.790532
  C      -3.692572      0.059757      0.536180
  C      -3.931690      0.468888     -0.884242
  O      -3.492299     -0.161418     -1.832263
  C      -3.703554      1.007892      1.617556
  C      -3.674156      2.453005      1.409511
  O      -3.500648      3.007785      0.328433
  C      -3.664551      0.519069      2.908647
  C      -3.564005     -0.860158      3.217233
  C      -3.634539     -1.169847      4.595885
  O      -3.683550     -2.308413      5.156945
  C      -6.179194     -4.041113      2.935890
  C      -6.420538     -2.784934      3.565523
  C      -7.588134     -2.052390      3.420686
  C      -7.622664     -0.808628      4.227150
  O      -8.541195     -0.011115      4.326006
  C      -8.641449     -2.538735      2.582293
  C      -9.934490     -1.865453      2.370252
  O     -10.835130     -2.342790      1.680224
  C      -8.383663     -3.716048      1.884079
  C      -7.184896     -4.442955      1.966943
  C      -7.005008     -5.375038      0.855119
  O      -5.952099     -5.863379      0.442232
  C      -1.965868     -5.553375      6.858205
  C      -0.764451     -5.910385      7.552481
  C      -0.643674     -5.826973      8.923841
  C       0.641223     -6.312865      9.520306
  O       1.688438     -6.343151      8.892435
  C      -1.742225     -5.374693      9.729586
  C      -1.673544     -5.163781     11.175877
  O      -0.663809     -5.224703     11.869890
  C      -2.922173     -5.034965      9.082273
  C      -3.059751     -5.082516      7.683603
  C      -4.306671     -4.705536      7.121032
  O      -4.559132     -4.592336      5.892825
  H      -3.622678     -1.957846     -0.062388
  H      -4.583359      1.355421     -1.028100
  H      -3.803157      3.054319      2.343514
  H      -3.705100      1.226899      3.742024
  H      -3.714966     -0.307279      5.278950
  H      -5.689082     -2.441196      4.291356
  H      -6.665114     -0.632313      4.782980
  H     -10.054886     -0.877234      2.857194
  H      -9.147440     -4.051283      1.176002
  H      -7.954138     -5.568967      0.299000
  H       0.108105     -6.258777      7.001453
  H       0.579830     -6.687860     10.561880
  H      -2.663804     -4.920292     11.637313
  H      -3.773133     -4.684863      9.675070
  H      -5.136674     -4.501559      7.823746
  N      -1.502433     -3.478322      4.117859
  H      -0.883988     -2.822420      3.630986
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.160900211242
  N      -3.254652     -3.111806      2.330005
  C      -2.960268     -4.013360      1.212154
  C      -2.060865     -5.164512      1.662389
  N      -2.642603     -5.883093      2.838663
  C      -3.874053     -6.630055      2.393728
  C      -5.059779     -6.207092      3.238686
  N      -5.099070     -4.757949      3.323392
  Mo     -3.132822     -4.144576      4.218750
  N      -2.111146     -5.655093      5.529343
  C      -1.040632     -6.239949      4.737364
  C      -1.666596     -6.824093      3.483565
  H      -0.517624     -7.052170      5.264919
  H      -0.297612     -5.460230      4.485402
  H      -2.232585     -7.715271      3.778903
  H      -0.904880     -7.133291      2.751456
  H      -5.986051     -6.634644      2.833381
  H      -4.941149     -6.599348      4.266867
  H      -4.084012     -6.390476      1.349019
  H      -3.692129     -7.710054      2.466921
  H      -2.430832     -3.483289      0.406230
  H      -3.902207     -4.402214      0.788903
  H      -1.074989     -4.785391      1.959654
  H      -1.930243     -5.871493      0.826135
  C      -3.460766     -1.819813      2.123901
  C      -3.587252     -1.275733      0.795966
  C      -3.698178      0.068610      0.545378
  C      -3.935234      0.486207     -0.871892
  O      -3.521780     -0.156131     -1.823701
  C      -3.699169      1.013548      1.628910
  C      -3.662840      2.460203      1.430654
  O      -3.495266      3.023745      0.353582
  C      -3.660616      0.520575      2.918970
  C      -3.566839     -0.859826      3.223872
  C      -3.636578     -1.172878      4.602476
  O      -3.684465     -2.311830      5.161971
  C      -6.177735     -4.054572      2.931988
  C      -6.403721     -2.785497      3.542002
  C      -7.563793     -2.042524      3.390349
  C      -7.578783     -0.781926      4.170926
  O      -8.484699      0.031736      4.253795
  C      -8.627311     -2.533124      2.567833
  C      -9.915457     -1.851315      2.352880
  O     -10.832866     -2.341283      1.694369
  C      -8.387481     -3.727323      1.892483
  C      -7.195777     -4.465394      1.979409
  C      -7.036422     -5.423319      0.886513
  O      -5.992530     -5.930141      0.473153
  C      -1.966422     -5.552777      6.856327
  C      -0.768137     -5.916148      7.553717
  C      -0.651852     -5.835882      8.925416
  C       0.630908     -6.324107      9.525331
  O       1.686377     -6.325184      8.910942
  C      -1.751407     -5.384363      9.729265
  C      -1.685233     -5.177480     11.175837
  O      -0.673177     -5.220718     11.867946
  C      -2.929716     -5.042968      9.079599
  C      -3.063406     -5.086120      7.680656
  C      -4.312812     -4.714542      7.118025
  O      -4.565364     -4.594074      5.891908
  H      -3.649791     -1.947028     -0.059043
  H      -4.570602      1.385428     -1.010493
  H      -3.789260      3.052285      2.371186
  H      -3.697154      1.226794      3.753889
  H      -3.713901     -0.310819      5.286678
  H      -5.664864     -2.435315      4.256886
  H      -6.626947     -0.620006      4.740481
  H     -10.030370     -0.861616      2.838294
  H      -9.160519     -4.069076      1.197664
  H      -7.993126     -5.619675      0.344317
  H       0.105815     -6.263255      7.004357
  H       0.565654     -6.701719     10.565825
  H      -2.671145     -4.907864     11.631946
  H      -3.782238     -4.694642      9.671223
  H      -5.144832     -4.525180      7.822891
  N      -1.508722     -3.464132      4.104884
  H      -0.895645     -2.808177      3.611352
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.161077407789
  N      -3.262276     -3.106109      2.328679
  C      -2.975581     -4.010556      1.210656
  C      -2.073213     -5.160993      1.657657
  N      -2.647378     -5.878880      2.838349
  C      -3.879735     -6.629947      2.403549
  C      -5.060532     -6.204329      3.253606
  N      -5.101935     -4.754765      3.327754
  Mo     -3.132048     -4.138356      4.217436
  N      -2.112321     -5.647855      5.527470
  C      -1.040644     -6.229472      4.734536
  C      -1.664274     -6.814892      3.479751
  H      -0.514539     -7.040645      5.260619
  H      -0.301082     -5.446445      4.482727
  H      -2.223090     -7.711410      3.772514
  H      -0.900499     -7.116131      2.746587
  H      -5.988648     -6.637298      2.858235
  H      -4.933501     -6.588949      4.283540
  H      -4.096433     -6.395765      1.358894
  H      -3.695775     -7.709256      2.481171
  H      -2.450921     -3.483913      0.399416
  H      -3.920148     -4.400192      0.795362
  H      -1.085848     -4.780420      1.948705
  H      -1.946712     -5.868949      0.821578
  C      -3.458129     -1.812268      2.123814
  C      -3.583716     -1.264950      0.796788
  C      -3.682776      0.080604      0.548429
  C      -3.919102      0.502321     -0.868167
  O      -3.505467     -0.136807     -1.822051
  C      -3.672031      1.024264      1.633368
  C      -3.622835      2.470529      1.434815
  O      -3.449576      3.031591      0.357289
  C      -3.633327      0.529454      2.922547
  C      -3.550866     -0.852212      3.225436
  C      -3.621053     -1.165590      4.604330
  O      -3.677490     -2.304258      5.163839
  C      -6.183732     -4.058070      2.933592
  C      -6.415861     -2.785271      3.533582
  C      -7.582008     -2.051840      3.381305
  C      -7.604953     -0.787009      4.154781
  O      -8.513283      0.024739      4.227817
  C      -8.645407     -2.555924      2.566839
  C      -9.938862     -1.884542      2.351799
  O     -10.851910     -2.380605      1.691858
  C      -8.399746     -3.753164      1.899352
  C      -7.202902     -4.482294      1.987926
  C      -7.040684     -5.446547      0.901419
  O      -5.994066     -5.946460      0.486739
  C      -1.966652     -5.547174      6.854562
  C      -0.767760     -5.910329      7.551319
  C      -0.651610     -5.834372      8.923256
  C       0.631467     -6.323346      9.521748
  O       1.685459     -6.328671      8.904990
  C      -1.751677     -5.386703      9.728434
  C      -1.684314     -5.183450     11.175562
  O      -0.673802     -5.243297     11.868701
  C      -2.930090     -5.044496      9.079484
  C      -3.063495     -5.083681      7.680461
  C      -4.312720     -4.707560      7.119768
  O      -4.566933     -4.582050      5.894891
  H      -3.654095     -1.934570     -0.058949
  H      -4.542086      1.410590     -1.004182
  H      -3.735850      3.064265      2.375934
  H      -3.660404      1.234923      3.758438
  H      -3.691556     -0.302841      5.288514
  H      -5.677252     -2.424909      4.242942
  H      -6.649209     -0.609511      4.713225
  H     -10.053790     -0.886557      2.820023
  H      -9.173419     -4.106004      1.210724
  H      -7.997863     -5.653483      0.364061
  H       0.106836     -6.254764      7.001288
  H       0.563340     -6.717940     10.555774
  H      -2.672952     -4.933042     11.636745
  H      -3.783005     -4.698487      9.671903
  H      -5.143158     -4.517918      7.826535
  N      -1.509208     -3.461382      4.093364
  H      -0.897536     -2.809218      3.593169
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.161117406280
  N      -3.255401     -3.106832      2.322659
  C      -2.960434     -4.011133      1.206363
  C      -2.062357     -5.161702      1.659745
  N      -2.643867     -5.877129      2.838058
  C      -3.877531     -6.622946      2.398805
  C      -5.058790     -6.197221      3.247837
  N      -5.099920     -4.747586      3.327083
  Mo     -3.129544     -4.135276      4.214137
  N      -2.112949     -5.643964      5.528370
  C      -1.042164     -6.229968      4.737775
  C      -1.664257     -6.814914      3.481888
  H      -0.520631     -7.043002      5.265681
  H      -0.298372     -5.450448      4.487160
  H      -2.224024     -7.711602      3.772498
  H      -0.898839     -7.115834      2.750318
  H      -5.986858     -6.628428      2.850132
  H      -4.933441     -6.585513      4.276574
  H      -4.091624     -6.383825      1.354577
  H      -3.696820     -7.702999      2.473363
  H      -2.429031     -3.485035      0.399102
  H      -3.901923     -4.399988      0.783845
  H      -1.076207     -4.781881      1.955627
  H      -1.932440     -5.871455      0.825713
  C      -3.451302     -1.813359      2.113667
  C      -3.569242     -1.269158      0.784713
  C      -3.672797      0.075413      0.532396
  C      -3.902992      0.491384     -0.887271
  O      -3.485363     -0.152053     -1.836759
  C      -3.672374      1.021986      1.615372
  C      -3.627777      2.468429      1.415184
  O      -3.448983      3.029623      0.338519
  C      -3.639703      0.529757      2.905760
  C      -3.553421     -0.850805      3.211979
  C      -3.628578     -1.161270      4.591398
  O      -3.680330     -2.298354      5.154023
  C      -6.185231     -4.051571      2.940009
  C      -6.426240     -2.788379      3.555951
  C      -7.595437     -2.058461      3.408510
  C      -7.626866     -0.802327      4.195627
  O      -8.531559      0.014451      4.257984
  C      -8.653587     -2.557862      2.584452
  C      -9.950482     -1.891063      2.375169
  O     -10.856257     -2.379902      1.700112
  C      -8.400518     -3.746292      1.904197
  C      -7.200625     -4.470716      1.988134
  C      -7.033208     -5.425533      0.893892
  O      -5.984721     -5.920902      0.478712
  C      -1.968006     -5.545442      6.855632
  C      -0.770646     -5.913066      7.552630
  C      -0.654798     -5.839203      8.924750
  C       0.626085     -6.333812      9.523302
  O       1.680090     -6.344319      8.906517
  C      -1.753734     -5.388920      9.730020
  C      -1.685472     -5.187343     11.177210
  O      -0.675256     -5.254600     11.870285
  C      -2.930827     -5.042434      9.080771
  C      -3.063578     -5.079935      7.681752
  C      -4.311788     -4.699917      7.121139
  O      -4.565345     -4.571447      5.896632
  H      -3.630582     -1.940709     -0.070231
  H      -4.521059      1.401709     -1.029918
  H      -3.748855      3.062280      2.355235
  H      -3.673557      1.236985      3.739947
  H      -3.707141     -0.296863      5.272671
  H      -5.691102     -2.433207      4.272071
  H      -6.679711     -0.634119      4.771342
  H     -10.073561     -0.901982      2.859898
  H      -9.171376     -4.095787      1.210646
  H      -7.988472     -5.629129      0.351835
  H       0.103011     -6.260078      7.002600
  H       0.554776     -6.733502     10.555195
  H      -2.673636     -4.937224     11.639614
  H      -3.783091     -4.694797      9.673230
  H      -5.141869     -4.509544      7.828218
  N      -1.507324     -3.454559      4.093210
  H      -0.898410     -2.799202      3.593684
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.161171497280
  N      -3.275784     -3.096957      2.320727
  C      -3.001252     -4.008859      1.204328
  C      -2.084657     -5.149887      1.646698
  N      -2.640504     -5.868300      2.836223
  C      -3.871729     -6.629167      2.416341
  C      -5.048880     -6.202840      3.270034
  N      -5.097781     -4.752889      3.333505
  Mo     -3.123344     -4.127123      4.208052
  N      -2.109702     -5.622571      5.525966
  C      -1.033207     -6.203987      4.739296
  C      -1.638908     -6.788344      3.473262
  H      -0.515428     -7.019809      5.266752
  H      -0.288565     -5.421743      4.499706
  H      -2.173177     -7.705266      3.748058
  H      -0.861693     -7.057921      2.742108
  H      -5.977201     -6.645125      2.885289
  H      -4.911770     -6.579404      4.301423
  H      -4.097036     -6.402806      1.371284
  H      -3.681824     -7.706648      2.501372
  H      -2.491960     -3.489002      0.379197
  H      -3.949695     -4.408697      0.808909
  H      -1.098124     -4.758524      1.925286
  H      -1.961584     -5.861179      0.812896
  C      -3.453500     -1.800423      2.115306
  C      -3.575482     -1.250568      0.789166
  C      -3.669011      0.095439      0.541556
  C      -3.911710      0.514566     -0.875938
  O      -3.519297     -0.138016     -1.830238
  C      -3.647981      1.039438      1.627839
  C      -3.589693      2.486152      1.431414
  O      -3.413838      3.049058      0.354860
  C      -3.609427      0.542428      2.916193
  C      -3.535622     -0.839926      3.217476
  C      -3.605926     -1.153052      4.597596
  O      -3.666198     -2.290230      5.159559
  C      -6.185128     -4.065649      2.939535
  C      -6.417374     -2.786578      3.524767
  C      -7.588014     -2.059882      3.373925
  C      -7.607369     -0.781394      4.124449
  O      -8.502543      0.047426      4.158738
  C      -8.658462     -2.581402      2.579555
  C      -9.959166     -1.921577      2.373703
  O     -10.871046     -2.422898      1.716220
  C      -8.413297     -3.785523      1.924332
  C      -7.210999     -4.505624      2.007617
  C      -7.056211     -5.478455      0.927393
  O      -6.011438     -5.970367      0.498805
  C      -1.972546     -5.537497      6.855182
  C      -0.779400     -5.915547      7.554269
  C      -0.667316     -5.850720      8.927065
  C       0.608694     -6.357487      9.526394
  O       1.666692     -6.361442      8.916650
  C      -1.766438     -5.401294      9.731923
  C      -1.696959     -5.209154     11.180130
  O      -0.684956     -5.284943     11.869968
  C      -2.940394     -5.046951      9.081150
  C      -3.068657     -5.075311      7.681705
  C      -4.317058     -4.688920      7.122914
  O      -4.571580     -4.552124      5.901029
  H      -3.650164     -1.919272     -0.067034
  H      -4.510660      1.438222     -1.011308
  H      -3.693899      3.078509      2.374337
  H      -3.626940      1.247384      3.752824
  H      -3.672262     -0.288131      5.279695
  H      -5.670189     -2.411793      4.218835
  H      -6.656963     -0.603502      4.692094
  H     -10.078912     -0.924906      2.843384
  H      -9.193487     -4.151899      1.250058
  H      -8.020285     -5.699839      0.408536
  H       0.094625     -6.263147      7.005164
  H       0.527621     -6.779770     10.548656
  H      -2.684309     -4.964464     11.646975
  H      -3.793693     -4.700887      9.673099
  H      -5.145654     -4.502460      7.833249
  N      -1.503764     -3.445035      4.063985
  H      -0.898858     -2.799331      3.547455
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.161213395731
  N      -3.274873     -3.095212      2.315664
  C      -3.000190     -4.007759      1.200029
  C      -2.083450     -5.148548      1.643057
  N      -2.637450     -5.864942      2.835053
  C      -3.869258     -6.626960      2.419183
  C      -5.044967     -6.199399      3.274833
  N      -5.094404     -4.749084      3.334897
  Mo     -3.119730     -4.123826      4.204881
  N      -2.108693     -5.616973      5.525423
  C      -1.032069     -6.200844      4.740214
  C      -1.634802     -6.783373      3.472100
  H      -0.518120     -7.018799      5.267955
  H      -0.284422     -5.421007      4.502886
  H      -2.166315     -7.703117      3.742989
  H      -0.855365     -7.048067      2.741563
  H      -5.973823     -6.643159      2.893304
  H      -4.905472     -6.573566      4.306969
  H      -4.096992     -6.402112      1.374521
  H      -3.678646     -7.704290      2.505648
  H      -2.491243     -3.489224      0.373967
  H      -3.949117     -4.407910      0.805820
  H      -1.096392     -4.757320      1.919535
  H      -1.961927     -5.861443      0.810402
  C      -3.452140     -1.798780      2.108260
  C      -3.569716     -1.249190      0.781421
  C      -3.663518      0.096694      0.532674
  C      -3.898672      0.514972     -0.886429
  O      -3.505167     -0.140269     -1.838309
  C      -3.649474      1.041130      1.618394
  C      -3.594023      2.487747      1.421587
  O      -3.418030      3.050886      0.345275
  C      -3.614308      0.544604      2.906907
  C      -3.538345     -0.837364      3.209196
  C      -3.609222     -1.148929      4.589655
  O      -3.665124     -2.284674      5.154123
  C      -6.184670     -4.064034      2.944895
  C      -6.419526     -2.787166      3.533889
  C      -7.590585     -2.061254      3.383283
  C      -7.608679     -0.781052      4.131106
  O      -8.498672      0.053689      4.155655
  C      -8.660091     -2.583171      2.587727
  C      -9.963632     -1.927352      2.386055
  O     -10.873472     -2.428256      1.725474
  C      -8.413325     -3.786128      1.930802
  C      -7.210100     -4.504813      2.013288
  C      -7.053627     -5.477587      0.933147
  O      -6.008258     -5.970702      0.507624
  C      -1.973591     -5.537219      6.855616
  C      -0.782276     -5.919667      7.555775
  C      -0.672128     -5.859087      8.928947
  C       0.601799     -6.370335      9.528700
  O       1.662229     -6.368664      8.923352
  C      -1.771278     -5.409686      9.733371
  C      -1.701617     -5.219845     11.181626
  O      -0.688918     -5.295404     11.870459
  C      -2.943749     -5.051926      9.081784
  C      -3.069942     -5.076105      7.682183
  C      -4.317459     -4.685039      7.123629
  O      -4.571525     -4.542367      5.902837
  H      -3.639376     -1.917972     -0.075048
  H      -4.494844      1.439964     -1.025394
  H      -3.703188      3.080160      2.363946
  H      -3.635834      1.249955      3.743108
  H      -3.679416     -0.282663      5.269742
  H      -5.673056     -2.413178      4.228889
  H      -6.663892     -0.610069      4.710049
  H     -10.088840     -0.936144      2.865665
  H      -9.193522     -4.152930      1.256853
  H      -8.016585     -5.697491      0.411565
  H       0.092311     -6.266574      7.007377
  H       0.517750     -6.796929     10.548976
  H      -2.687823     -4.971530     11.648861
  H      -3.797248     -4.705790      9.673363
  H      -5.145669     -4.499649      7.834879
  N      -1.502545     -3.438991      4.059884
  H      -0.899924     -2.792703      3.541337
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.161251835115
  N      -3.271904     -3.090789      2.309076
  C      -3.000254     -4.005581      1.194713
  C      -2.080729     -5.144623      1.637207
  N      -2.630610     -5.858963      2.832828
  C      -3.862020     -6.624052      2.421003
  C      -5.036880     -6.196678      3.278266
  N      -5.086187     -4.745724      3.336114
  Mo     -3.112327     -4.119415      4.200341
  N      -2.108268     -5.609113      5.524365
  C      -1.029102     -6.194456      4.742840
  C      -1.625856     -6.774595      3.470677
  H      -0.521040     -7.015293      5.271685
  H      -0.277756     -5.416745      4.511037
  H      -2.153501     -7.698119      3.736171
  H      -0.842658     -7.032547      2.741779
  H      -5.966238     -6.640210      2.897891
  H      -4.896723     -6.569326      4.310902
  H      -4.092926     -6.401076      1.376836
  H      -3.668754     -7.700816      2.508584
  H      -2.495566     -3.489474      0.364758
  H      -3.950969     -4.408579      0.807229
  H      -1.093134     -4.752479      1.910136
  H      -1.961373     -5.859512      0.805999
  C      -3.449492     -1.794862      2.099716
  C      -3.565491     -1.246108      0.772347
  C      -3.661759      0.099360      0.522314
  C      -3.894960      0.514612     -0.898044
  O      -3.496766     -0.140753     -1.847672
  C      -3.652968      1.044544      1.607150
  C      -3.601361      2.490688      1.408398
  O      -3.426356      3.052579      0.331226
  C      -3.617997      0.548981      2.895940
  C      -3.538623     -0.832495      3.199515
  C      -3.606993     -1.142554      4.580398
  O      -3.658635     -2.277292      5.146738
  C      -6.179361     -4.062768      2.949817
  C      -6.413812     -2.786037      3.539309
  C      -7.586178     -2.061724      3.391884
  C      -7.598860     -0.776155      4.130658
  O      -8.484781      0.063118      4.147946
  C      -8.658397     -2.586997      2.602285
  C      -9.966899     -1.937497      2.412356
  O     -10.877747     -2.439507      1.754013
  C      -8.412317     -3.790064      1.945035
  C      -7.207255     -4.506439      2.022892
  C      -7.052659     -5.480206      0.943383
  O      -6.007928     -5.973764      0.516822
  C      -1.978222     -5.536675      6.856148
  C      -0.790448     -5.926185      7.558336
  C      -0.683949     -5.871198      8.932158
  C       0.586298     -6.389582      9.533415
  O       1.649748     -6.384093      8.933567
  C      -1.783545     -5.421063      9.734937
  C      -1.715021     -5.234936     11.183410
  O      -0.701877     -5.310709     11.871591
  C      -2.953152     -5.057494      9.081398
  C      -3.075324     -5.075920      7.681421
  C      -4.320770     -4.678103      7.121822
  O      -4.572291     -4.529512      5.901830
  H      -3.631574     -1.915557     -0.083780
  H      -4.496660      1.435645     -1.039821
  H      -3.715148      3.085192      2.348882
  H      -3.642348      1.254778      3.731703
  H      -3.678773     -0.275391      5.259268
  H      -5.664782     -2.410902      4.230537
  H      -6.655888     -0.607987      4.713173
  H     -10.096845     -0.952633      2.903817
  H      -9.195448     -4.158965      1.275736
  H      -8.016572     -5.701133      0.424032
  H       0.085011     -6.273195      7.011574
  H       0.497295     -6.821393     10.551126
  H      -2.700270     -4.983313     11.650683
  H      -3.807277     -4.710804      9.671708
  H      -5.149095     -4.492300      7.833024
  N      -1.495846     -3.433903      4.052419
  H      -0.895105     -2.788978      3.529949
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.161280438641
  N      -3.271493     -3.085219      2.302469
  C      -3.005357     -4.003146      1.189544
  C      -2.081180     -5.139583      1.630022
  N      -2.624208     -5.852276      2.830281
  C      -3.854975     -6.622324      2.424693
  C      -5.027623     -6.195801      3.285266
  N      -5.077459     -4.744333      3.338689
  Mo     -3.104768     -4.114552      4.195963
  N      -2.108620     -5.600074      5.522704
  C      -1.025762     -6.185334      4.744874
  C      -1.615147     -6.763554      3.468218
  H      -0.521917     -7.007971      5.274748
  H      -0.272620     -5.407898      4.518824
  H      -2.137315     -7.691704      3.728009
  H      -0.827751     -7.013174      2.741005
  H      -5.957689     -6.640388      2.908324
  H      -4.884422     -6.565215      4.318580
  H      -4.091051     -6.402212      1.381100
  H      -3.657815     -7.698214      2.513703
  H      -2.507491     -3.489885      0.353882
  H      -3.958354     -4.410090      0.811768
  H      -1.092872     -4.745625      1.897683
  H      -1.964677     -5.856247      0.800005
  C      -3.448679     -1.789651      2.091788
  C      -3.565817     -1.241230      0.764238
  C      -3.661435      0.104197      0.513712
  C      -3.894340      0.518601     -0.906895
  O      -3.490903     -0.134109     -1.855978
  C      -3.652272      1.049674      1.597912
  C      -3.600963      2.495139      1.396838
  O      -3.427217      3.054668      0.318129
  C      -3.615681      0.554839      2.886899
  C      -3.535688     -0.826436      3.191230
  C      -3.600103     -1.135206      4.572593
  O      -3.649342     -2.269164      5.140382
  C      -6.173655     -4.064177      2.955203
  C      -6.406455     -2.785259      3.540908
  C      -7.580778     -2.063487      3.396714
  C      -7.588407     -0.771331      4.124049
  O      -8.471177      0.071412      4.133841
  C      -8.656711     -2.594403      2.616135
  C      -9.970437     -1.951975      2.438602
  O     -10.883145     -2.456518      1.784767
  C      -8.411834     -3.798846      1.960956
  C      -7.204767     -4.512504      2.034462
  C      -7.052567     -5.488313      0.956599
  O      -6.008436     -5.981250      0.527671
  C      -1.983963     -5.534993      6.856234
  C      -0.799639     -5.931061      7.560406
  C      -0.697172     -5.882377      8.934914
  C       0.569695     -6.407163      9.537642
  O       1.635897     -6.397979      8.942869
  C      -1.797617     -5.432709      9.736095
  C      -1.731022     -5.251644     11.185190
  O      -0.718261     -5.330611     11.873624
  C      -2.964247     -5.063164      9.080583
  C      -3.082124     -5.075139      7.680223
  C      -4.325418     -4.669968      7.119872
  O      -4.574491     -4.515115      5.900922
  H      -3.632561     -1.910947     -0.091578
  H      -4.502494      1.435493     -1.049184
  H      -3.714237      3.092368      2.335642
  H      -3.639286      1.260945      3.722446
  H      -3.670217     -0.267286      5.250768
  H      -5.653622     -2.406253      4.225600
  H      -6.644660     -0.601564      4.704685
  H     -10.103099     -0.970742      2.936671
  H      -9.198414     -4.171452      1.297785
  H      -8.017858     -5.711775      0.440884
  H       0.077136     -6.277329      7.015418
  H       0.475498     -6.846870     10.551552
  H      -2.716040     -4.999579     11.652570
  H      -3.819277     -4.716493      9.669597
  H      -5.153734     -4.483967      7.831282
  N      -1.488673     -3.429784      4.041630
  H      -0.888975     -2.788501      3.513472
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.161307159754
  N      -3.269912     -3.079077      2.294931
  C      -3.007905     -4.000108      1.183834
  C      -2.078800     -5.133411      1.622923
  N      -2.616040     -5.845010      2.826795
  C      -3.845649     -6.619810      2.425608
  C      -5.016281     -6.195609      3.289387
  N      -5.066665     -4.743865      3.340579
  Mo     -3.096171     -4.109383      4.191326
  N      -2.110135     -5.591009      5.520872
  C      -1.022961     -6.176289      4.747541
  C      -1.603496     -6.752403      3.465683
  H      -0.523073     -7.000151      5.278983
  H      -0.268525     -5.398376      4.527917
  H      -2.121260     -7.684581      3.719520
  H      -0.811413     -6.994404      2.741116
  H      -5.946866     -6.640835      2.914738
  H      -4.870234     -6.563250      4.322808
  H      -4.086178     -6.401080      1.382721
  H      -3.644476     -7.694910      2.514511
  H      -2.516672     -3.489049      0.342949
  H      -3.962220     -4.411760      0.814702
  H      -1.090277     -4.737224      1.886504
  H      -1.963760     -5.851374      0.793883
  C      -3.448074     -1.784267      2.082811
  C      -3.569236     -1.237421      0.754915
  C      -3.664147      0.107784      0.503268
  C      -3.900130      0.521161     -0.916913
  O      -3.490221     -0.126786     -1.866419
  C      -3.651149      1.054354      1.586182
  C      -3.599087      2.499020      1.381700
  O      -3.427096      3.055159      0.300818
  C      -3.611008      0.561294      2.875841
  C      -3.530782     -0.819623      3.181678
  C      -3.589600     -1.126596      4.563713
  O      -3.636725     -2.259826      5.132992
  C      -6.165737     -4.065763      2.960898
  C      -6.396964     -2.785358      3.544284
  C      -7.573929     -2.066734      3.405464
  C      -7.577810     -0.769928      4.124458
  O      -8.458945      0.074596      4.129977
  C      -8.653957     -2.602678      2.634246
  C      -9.972767     -1.967046      2.470588
  O     -10.888023     -2.473731      1.822002
  C      -8.410375     -3.807534      1.979642
  C      -7.200964     -4.517972      2.046861
  C      -7.052577     -5.495347      0.970147
  O      -6.009684     -5.987463      0.537025
  C      -1.991513     -5.532555      6.856098
  C      -0.811158     -5.935487      7.562716
  C      -0.713413     -5.893176      8.937924
  C       0.549840     -6.424322      9.542708
  O       1.618526     -6.413322      8.952519
  C      -1.814896     -5.443690      9.737022
  C      -1.752064     -5.269179     11.187151
  O      -0.741334     -5.354892     11.877760
  C      -2.977837     -5.067116      9.078956
  C      -3.090818     -5.072578      7.678192
  C      -4.331404     -4.659152      7.116698
  O      -4.577509     -4.498355      5.898689
  H      -3.639314     -1.908076     -0.099915
  H      -4.517495      1.432175     -1.058402
  H      -3.709419      3.099520      2.318718
  H      -3.631892      1.268355      3.710654
  H      -3.656542     -0.257865      5.241239
  H      -5.640076     -2.402457      4.222110
  H      -6.631934     -0.597222      4.700646
  H     -10.106796     -0.988661      2.973900
  H      -9.200665     -4.183674      1.322872
  H      -8.019903     -5.721349      0.459381
  H       0.067112     -6.281392      7.020036
  H       0.450095     -6.871970     10.552633
  H      -2.737559     -5.017137     11.653420
  H      -3.833870     -4.719968      9.666230
  H      -5.159677     -4.471970      7.828101
  N      -1.479991     -3.426615      4.029596
  H      -0.880788     -2.790009      3.495257
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.161327468941
  N      -3.268668     -3.075065      2.289622
  C      -3.008352     -3.998072      1.179977
  C      -2.075679     -5.128941      1.618326
  N      -2.609334     -5.840284      2.824074
  C      -3.837868     -6.618400      2.425229
  C      -5.006700     -6.196805      3.291946
  N      -5.057571     -4.745135      3.342670
  Mo     -3.089388     -4.105854      4.188629
  N      -2.111978     -5.584849      5.519934
  C      -1.021629     -6.170399      4.750062
  C      -1.594645     -6.744971      3.464048
  H      -0.523941     -6.994535      5.282876
  H      -0.266841     -5.391451      4.535217
  H      -2.109559     -7.679966      3.713192
  H      -0.798706     -6.981500      2.742061
  H      -5.937597     -6.642765      2.919191
  H      -4.857665     -6.564054      4.325025
  H      -4.081509     -6.399603      1.383013
  H      -3.633775     -7.693014      2.512897
  H      -2.521432     -3.487814      0.336015
  H      -3.962788     -4.413271      0.815362
  H      -1.087281     -4.730899      1.879521
  H      -1.960937     -5.847402      0.789682
  C      -3.449132     -1.781050      2.076182
  C      -3.576490     -1.236617      0.747832
  C      -3.671890      0.108226      0.494673
  C      -3.913556      0.520878     -0.924526
  O      -3.501608     -0.123632     -1.875546
  C      -3.653414      1.056443      1.575963
  C      -3.601441      2.500544      1.368184
  O      -3.433529      3.053818      0.285101
  C      -3.608001      0.565711      2.866494
  C      -3.526943     -0.814684      3.174175
  C      -3.579362     -1.119673      4.556960
  O      -3.623967     -2.252174      5.127840
  C      -6.158255     -4.067556      2.966380
  C      -6.388275     -2.786848      3.549662
  C      -7.566445     -2.069425      3.414361
  C      -7.568774     -0.771478      4.131155
  O      -8.448433      0.074627      4.134070
  C      -8.648740     -2.606679      2.647354
  C      -9.969551     -1.973376      2.490923
  O     -10.886289     -2.479917      1.844358
  C      -8.406213     -3.811037      1.991806
  C      -7.195883     -4.520290      2.055175
  C      -7.049986     -5.497369      0.978023
  O      -6.008102     -5.989253      0.541998
  C      -1.997758     -5.530555      6.856341
  C      -0.820576     -5.938868      7.564873
  C      -0.726307     -5.901291      8.940558
  C       0.534298     -6.437260      9.546789
  O       1.604409     -6.426290      8.959191
  C      -1.828307     -5.451430      9.738190
  C      -1.769543     -5.283148     11.189453
  O      -0.761720     -5.376814     11.883208
  C      -2.988071     -5.068618      9.078060
  C      -3.097480     -5.069282      7.677035
  C      -4.335817     -4.648497      7.115053
  O      -4.580131     -4.483235      5.897872
  H      -3.651072     -1.908647     -0.105596
  H      -4.537172      1.428070     -1.063884
  H      -3.706631      3.103258      2.304329
  H      -3.625172      1.274185      3.700193
  H      -3.642643     -0.250029      5.233704
  H      -5.629226     -2.402124      4.224066
  H      -6.621960     -0.597908      4.705566
  H     -10.103337     -0.996169      2.996540
  H      -9.198226     -4.188236      1.337682
  H      -8.018449     -5.723555      0.469513
  H       0.058717     -6.284938      7.024035
  H       0.430695     -6.890173     10.553958
  H      -2.755813     -5.030516     11.653741
  H      -3.844612     -4.720407      9.663979
  H      -5.163506     -4.459568      7.826880
  N      -1.472864     -3.425156      4.019965
  H      -0.873851     -2.792750      3.480461
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.161346522652
  N      -3.266294     -3.072398      2.285467
  C      -3.005161     -3.996183      1.176868
  C      -2.070206     -5.125321      1.615202
  N      -2.602361     -5.837180      2.821148
  C      -3.829735     -6.617188      2.422345
  C      -4.997435     -6.198423      3.291351
  N      -5.048827     -4.747114      3.343659
  Mo     -3.083103     -4.103193      4.186860
  N      -2.114090     -5.580954      5.519438
  C      -1.021203     -6.167058      4.752658
  C      -1.587046     -6.740128      3.462745
  H      -0.525242     -6.991269      5.286761
  H      -0.266040     -5.387143      4.542142
  H      -2.100135     -7.677327      3.707446
  H      -0.787330     -6.972404      2.743702
  H      -5.928501     -6.644997      2.919717
  H      -4.845732     -6.566824      4.323663
  H      -4.074942     -6.396750      1.380827
  H      -3.623680     -7.691615      2.507579
  H      -2.520075     -3.485406      0.332016
  H      -3.958664     -4.413681      0.812482
  H      -1.082265     -4.725752      1.875620
  H      -1.954679     -5.843589      0.786466
  C      -3.450254     -1.779304      2.070648
  C      -3.585198     -1.238197      0.741655
  C      -3.683228      0.105969      0.486405
  C      -3.933295      0.517096     -0.931556
  O      -3.522483     -0.125436     -1.884510
  C      -3.659217      1.056522      1.565656
  C      -3.608929      2.500237      1.354481
  O      -3.446843      3.051128      0.269279
  C      -3.607088      0.568741      2.857220
  C      -3.523734     -0.810897      3.167226
  C      -3.568614     -1.113551      4.550883
  O      -3.609794     -2.245102      5.123754
  C      -6.150342     -4.068789      2.971319
  C      -6.379364     -2.789180      3.557178
  C      -7.557638     -2.071288      3.424955
  C      -7.559265     -0.775196      4.144954
  O      -8.437940      0.071922      4.148959
  C      -8.641440     -2.606820      2.658885
  C      -9.961838     -1.972066      2.504738
  O     -10.879915     -2.477229      1.859068
  C      -8.400542     -3.810364      2.001522
  C      -7.190336     -4.520046      2.061812
  C      -7.047717     -5.496862      0.984046
  O      -6.007470     -5.989899      0.545375
  C      -2.003536     -5.529068      6.856654
  C      -0.829258     -5.941773      7.567240
  C      -0.738085     -5.907965      8.943283
  C       0.520407     -6.447590      9.550907
  O       1.591367     -6.437909      8.964834
  C      -1.840570     -5.457521      9.739517
  C      -1.786873     -5.295494     11.191936
  O      -0.782977     -5.397617     11.890012
  C      -2.997212     -5.068976      9.077155
  C      -3.103397     -5.065771      7.675929
  C      -4.339463     -4.637642      7.113577
  O      -4.582361     -4.468001      5.897158
  H      -3.664371     -1.912263     -0.109815
  H      -4.561653      1.421417     -1.068232
  H      -3.708779      3.104378      2.290255
  H      -3.620327      1.279113      3.689350
  H      -3.628169     -0.242741      5.226479
  H      -5.619510     -2.404820      4.230998
  H      -6.612038     -0.603028      4.719183
  H     -10.093637     -0.994412      3.009899
  H      -9.193572     -4.187032      1.348322
  H      -8.017468     -5.721835      0.477494
  H       0.050917     -6.288269      7.028197
  H       0.414076     -6.902840     10.556688
  H      -2.774307     -5.041332     11.652946
  H      -3.854113     -4.719350      9.661695
  H      -5.166342     -4.446589      7.825922
  N      -1.466516     -3.424482      4.012413
  H      -0.867256     -2.795889      3.468814
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.161361936012
  N      -3.263449     -3.071692      2.283745
  C      -3.000493     -3.995255      1.175505
  C      -2.064816     -5.123808      1.613873
  N      -2.596789     -5.836405      2.819169
  C      -3.823432     -6.616974      2.419641
  C      -4.990298     -6.200324      3.290620
  N      -5.041823     -4.749460      3.344994
  Mo     -3.077794     -4.101845      4.186682
  N      -2.115563     -5.579656      5.519835
  C      -1.021372     -6.166764      4.755204
  C      -1.581913     -6.738423      3.462318
  H      -0.527165     -6.991447      5.290140
  H      -0.265272     -5.386708      4.548074
  H      -2.093784     -7.677305      3.703322
  H      -0.779086     -6.967659      2.745841
  H      -5.921614     -6.647233      2.920053
  H      -4.836236     -6.570478      4.322071
  H      -4.069613     -6.394478      1.378792
  H      -3.616351     -7.691412      2.502330
  H      -2.515144     -3.483301      0.331371
  H      -3.952874     -4.413233      0.808606
  H      -1.077205     -4.723514      1.874159
  H      -1.948687     -5.841617      0.784765
  C      -3.451794     -1.779432      2.067423
  C      -3.594187     -1.241791      0.737707
  C      -3.697976      0.101474      0.480181
  C      -3.957332      0.509867     -0.936865
  O      -3.551695     -0.133804     -1.891375
  C      -3.671126      1.054541      1.557395
  C      -3.625905      2.498131      1.343398
  O      -3.471445      3.047869      0.256541
  C      -3.611328      0.569687      2.849808
  C      -3.523024     -0.808983      3.162156
  C      -3.559547     -1.109187      4.546688
  O      -3.595659     -2.239605      5.121804
  C      -6.143226     -4.069408      2.975819
  C      -6.371045     -2.791543      3.565475
  C      -7.547643     -2.070795      3.433872
  C      -7.548731     -0.778366      4.160339
  O      -8.426145      0.070028      4.167005
  C      -8.631487     -2.601533      2.664462
  C      -9.948835     -1.961404      2.506322
  O     -10.867308     -2.463471      1.858856
  C      -8.392506     -3.804346      2.005037
  C      -7.184002     -4.516874      2.065104
  C      -7.043408     -5.492430      0.985796
  O      -6.004509     -5.987533      0.546382
  C      -2.007383     -5.528709      6.857514
  C      -0.835390     -5.944871      7.569687
  C      -0.746191     -5.913700      8.945960
  C       0.510825     -6.456242      9.554283
  O       1.581849     -6.449535      8.968264
  C      -1.848790     -5.462281      9.741321
  C      -1.799584     -5.305213     11.194643
  O      -0.799320     -5.414020     11.896732
  C      -3.002883     -5.068976      9.077159
  C      -3.106824     -5.063000      7.675821
  C      -4.340869     -4.627976      7.113550
  O      -4.583001     -4.454281      5.897791
  H      -3.675756     -1.918178     -0.111731
  H      -4.587172      1.413402     -1.071338
  H      -3.721919      3.102751      2.279277
  H      -3.621990      1.281981      3.680321
  H      -3.615982     -0.237073      5.220881
  H      -5.611910     -2.409995      4.241905
  H      -6.602188     -0.610234      4.736984
  H     -10.077706     -0.982410      3.009563
  H      -9.185183     -4.178229      1.349840
  H      -8.013657     -5.714224      0.478798
  H       0.045174     -6.292204      7.031853
  H       0.403296     -6.910230     10.560448
  H      -2.788065     -5.048666     11.652200
  H      -3.859793     -4.717737      9.660720
  H      -5.166683     -4.434573      7.826569
  N      -1.461021     -3.424666      4.007942
  H      -0.861498     -2.798827      3.461526
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.161373665218
  N      -3.260466     -3.071302      2.283080
  C      -2.996350     -3.994269      1.174597
  C      -2.060487     -5.122858      1.612507
  N      -2.592020     -5.836201      2.817231
  C      -3.818247     -6.616883      2.417408
  C      -4.984611     -6.201448      3.289866
  N      -5.036488     -4.750933      3.345381
  Mo     -3.073043     -4.100735      4.186483
  N      -2.116358     -5.579362      5.519945
  C      -1.021099     -6.167034      4.757068
  C      -1.577380     -6.737143      3.461475
  H      -0.529293     -6.992933      5.292403
  H      -0.263359     -5.387641      4.553345
  H      -2.087278     -7.678074      3.698774
  H      -0.771690     -6.962928      2.747106
  H      -5.916280     -6.648792      2.920635
  H      -4.828523     -6.572656      4.320753
  H      -4.065336     -6.392843      1.377147
  H      -3.610530     -7.691355      2.498263
  H      -2.510103     -3.481320      0.331507
  H      -3.948103     -4.411608      0.805063
  H      -1.072998     -4.722164      1.872412
  H      -1.944362     -5.840215      0.782962
  C      -3.452095     -1.779608      2.065535
  C      -3.599525     -1.244411      0.735256
  C      -3.709520      0.097996      0.475999
  C      -3.976011      0.503066     -0.940774
  O      -3.575329     -0.143077     -1.895728
  C      -3.682763      1.052938      1.551768
  C      -3.643407      2.496503      1.335916
  O      -3.495050      3.045966      0.248136
  C      -3.616704      0.570125      2.844624
  C      -3.522863     -0.807695      3.158637
  C      -3.552072     -1.105925      4.543882
  O      -3.583141     -2.235234      5.120970
  C      -6.137808     -4.069626      2.978714
  C      -6.363904     -2.792741      3.570748
  C      -7.538630     -2.068918      3.439478
  C      -7.538276     -0.779393      4.171125
  O      -8.415578      0.069022      4.183092
  C      -8.622933     -2.595668      2.667934
  C      -9.936869     -1.949820      2.504706
  O     -10.856504     -2.450154      1.857568
  C      -8.386668     -3.799127      2.008441
  C      -7.180099     -4.514873      2.068644
  C      -7.042638     -5.491400      0.989580
  O      -6.005464     -5.989317      0.549539
  C      -2.010146     -5.528987      6.857954
  C      -0.839884     -5.947378      7.571595
  C      -0.752399     -5.918358      8.948053
  C       0.503594     -6.462743      9.556958
  O       1.574552     -6.458843      8.970803
  C      -1.855519     -5.466783      9.742584
  C      -1.810090     -5.313045     11.196442
  O      -0.812525     -5.425275     11.901679
  C      -3.007697     -5.070407      9.076770
  C      -3.109533     -5.061999      7.675335
  C      -4.341667     -4.621039      7.112935
  O      -4.582596     -4.442632      5.897759
  H      -3.681210     -1.922686     -0.112650
  H      -4.606033      1.406477     -1.074463
  H      -3.738446      3.101252      2.271851
  H      -3.626456      1.283767      3.673990
  H      -3.606310     -0.232650      5.216790
  H      -5.605150     -2.414013      4.249286
  H      -6.591263     -0.614477      4.747947
  H     -10.061928     -0.968271      3.003898
  H      -9.179739     -4.170846      1.352537
  H      -8.013955     -5.711052      0.483683
  H       0.041111     -6.294996      7.034687
  H       0.395601     -6.913793     10.564345
  H      -2.799554     -5.054759     11.650983
  H      -3.864846     -4.718373      9.659486
  H      -5.167003     -4.426330      7.826171
  N      -1.456509     -3.424605      4.005224
  H      -0.856392     -2.800903      3.457091
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.161381814741
  N      -3.257440     -3.071158      2.283177
  C      -2.993259     -3.993733      1.174246
  C      -2.057691     -5.122768      1.611459
  N      -2.588663     -5.836211      2.816182
  C      -3.814995     -6.616741      2.416964
  C      -4.980777     -6.201803      3.290743
  N      -5.032625     -4.751391      3.346342
  Mo     -3.068706     -4.099786      4.186477
  N      -2.116392     -5.579526      5.520193
  C      -1.020585     -6.168082      4.758762
  C      -1.574203     -6.736379      3.461042
  H      -0.532052     -6.995898      5.294262
  H      -0.260471     -5.390279      4.558105
  H      -2.082355     -7.679037      3.695237
  H      -0.766380     -6.959206      2.748095
  H      -5.912886     -6.649161      2.922759
  H      -4.823336     -6.573342      4.321382
  H      -4.063435     -6.391960      1.377194
  H      -3.606848     -7.691215      2.496852
  H      -2.506174     -3.480502      0.331799
  H      -3.945114     -4.410004      0.803587
  H      -1.069979     -4.722251      1.870655
  H      -1.942361     -5.840081      0.781745
  C      -3.451944     -1.779905      2.064371
  C      -3.602307     -1.246355      0.733649
  C      -3.718658      0.095302      0.472999
  C      -3.989345      0.496584     -0.944252
  O      -3.592153     -0.152698     -1.898510
  C      -3.694753      1.051553      1.547721
  C      -3.662260      2.495114      1.330693
  O      -3.518613      3.044850      0.242440
  C      -3.623868      0.570147      2.840789
  C      -3.523887     -0.806870      3.156054
  C      -3.547020     -1.103376      4.541864
  O      -3.572871     -2.231705      5.120611
  C      -6.133876     -4.069291      2.981039
  C      -6.358132     -2.792740      3.574337
  C      -7.531192     -2.066277      3.442916
  C      -7.529340     -0.778670      4.178000
  O      -8.407297      0.068962      4.195468
  C      -8.615617     -2.589869      2.669402
  C      -9.926783     -1.939483      2.502001
  O     -10.847284     -2.438286      1.854888
  C      -8.381479     -3.793904      2.009868
  C      -7.176704     -4.512616      2.070836
  C      -7.040898     -5.489339      0.991504
  O      -6.004647     -5.989269      0.551775
  C      -2.011691     -5.529727      6.858516
  C      -0.842767     -5.950045      7.573096
  C      -0.756503     -5.922824      8.949725
  C       0.498559     -6.469050      9.558914
  O       1.569205     -6.468835      8.972152
  C      -1.860059     -5.471115      9.743638
  C      -1.816998     -5.319045     11.197751
  O      -0.820862     -5.432269     11.904795
  C      -3.010881     -5.072492      9.076700
  C      -3.111059     -5.061969      7.675172
  C      -4.341381     -4.615951      7.112527
  O      -4.580719     -4.433148      5.897735
  H      -3.681840     -1.926000     -0.113331
  H      -4.618989      1.400084     -1.078684
  H      -3.758673      3.100068      2.266413
  H      -3.634596      1.284619      3.669451
  H      -3.600268     -0.229169      5.213689
  H      -5.599374     -2.416628      4.254386
  H      -6.581226     -0.615623      4.753527
  H     -10.048869     -0.956159      2.998494
  H      -9.174775     -4.163271      1.352929
  H      -8.012647     -5.706911      0.485502
  H       0.038414     -6.298000      7.036707
  H       0.390440     -6.916306     10.567950
  H      -2.807092     -5.059719     11.650400
  H      -3.868221     -4.720015      9.658873
  H      -5.166670     -4.420265      7.825543
  N      -1.451937     -3.424758      4.003884
  H      -0.851113     -2.802639      3.454746
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.161387336695
  N      -3.254938     -3.069688      2.282177
  C      -2.992184     -3.992537      1.172934
  C      -2.056014     -5.121478      1.609043
  N      -2.585030     -5.834707      2.814683
  C      -3.811444     -6.615905      2.417331
  C      -4.976479     -6.201388      3.292430
  N      -5.028927     -4.750928      3.346737
  Mo     -3.064019     -4.097811      4.185205
  N      -2.116358     -5.578295      5.519508
  C      -1.019263     -6.167165      4.760015
  C      -1.569472     -6.733327      3.459600
  H      -0.534466     -6.997088      5.295741
  H      -0.256746     -5.390852      4.563178
  H      -2.074713     -7.678454      3.689970
  H      -0.759253     -6.951628      2.747933
  H      -5.908946     -6.649320      2.926095
  H      -4.817482     -6.571977      4.323183
  H      -4.061815     -6.391253      1.377999
  H      -3.602424     -7.690233      2.496997
  H      -2.505644     -3.479770      0.329926
  H      -3.944733     -4.408489      0.803621
  H      -1.068004     -4.720721      1.866708
  H      -1.941825     -5.839045      0.779395
  C      -3.450735     -1.778715      2.062322
  C      -3.602493     -1.246032      0.731370
  C      -3.722521      0.095167      0.469764
  C      -3.994567      0.493471     -0.948192
  O      -3.597797     -0.157621     -1.901333
  C      -3.701079      1.052167      1.543747
  C      -3.673229      2.495613      1.325835
  O      -3.532005      3.045337      0.237237
  C      -3.627281      0.571608      2.836952
  C      -3.523177     -0.804851      3.153061
  C      -3.541953     -1.099989      4.539334
  O      -3.563913     -2.227514      5.119370
  C      -6.130913     -4.069314      2.982857
  C      -6.353167     -2.791905      3.575236
  C      -7.526018     -2.064831      3.445426
  C      -7.522263     -0.777250      4.180636
  O      -8.402160      0.068205      4.204506
  C      -8.611933     -2.588486      2.674065
  C      -9.922398     -1.936701      2.506716
  O     -10.844891     -2.436373      1.863075
  C      -8.379891     -3.793709      2.015766
  C      -7.175699     -4.513530      2.075630
  C      -7.042667     -5.492274      0.997686
  O      -6.007519     -5.993762      0.557222
  C      -2.013851     -5.529984      6.858318
  C      -0.846337     -5.952153      7.574005
  C      -0.761957     -5.927296      8.950862
  C       0.491952     -6.475305      9.560772
  O       1.562766     -6.477567      8.974305
  C      -1.866480     -5.476298      9.743810
  C      -1.825690     -5.325634     11.198117
  O      -0.830566     -5.438896     11.906576
  C      -3.015976     -5.075819      9.075637
  C      -3.113877     -5.062519      7.673978
  C      -4.342189     -4.611744      7.110573
  O      -4.578846     -4.423668      5.896186
  H      -3.680234     -1.926394     -0.115160
  H      -4.624692      1.396430     -1.083985
  H      -3.771368      3.101193      2.261004
  H      -3.639031      1.286516      3.665239
  H      -3.594575     -0.225060      5.210323
  H      -5.592764     -2.416201      4.253623
  H      -6.571158     -0.612886      4.750770
  H     -10.041945     -0.951539      3.000221
  H      -9.174813     -4.162825      1.360651
  H      -8.015553     -5.709865      0.493869
  H       0.035407     -6.299792      7.038355
  H       0.382989     -6.920517     10.570602
  H      -2.816476     -5.066557     11.649391
  H      -3.873903     -4.723610      9.657105
  H      -5.168215     -4.416196      7.822783
  N      -1.447191     -3.424107      4.001314
  H      -0.845226     -2.804173      3.450983
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.161392416303
  N      -3.252235     -3.067743      2.280709
  C      -2.991325     -3.991300      1.171427
  C      -2.054398     -5.119893      1.606614
  N      -2.581437     -5.832428      2.813562
  C      -3.808021     -6.614479      2.418386
  C      -4.972145     -6.200598      3.294846
  N      -5.025125     -4.750012      3.347694
  Mo     -3.058972     -4.095227      4.183752
  N      -2.116275     -5.576608      5.518789
  C      -1.017944     -6.166286      4.761531
  C      -1.564698     -6.729813      3.458294
  H      -0.537315     -6.998424      5.297610
  H      -0.252837     -5.391604      4.568717
  H      -2.067447     -7.677174      3.684747
  H      -0.752273     -6.943572      2.747780
  H      -5.904801     -6.649059      2.929806
  H      -4.811846     -6.570051      4.325778
  H      -4.060515     -6.390129      1.379475
  H      -3.598014     -7.688623      2.497919
  H      -2.505908     -3.479342      0.327322
  H      -3.944738     -4.407480      0.804674
  H      -1.066029     -4.718972      1.862644
  H      -1.941397     -5.837993      0.777277
  C      -3.449501     -1.777140      2.059547
  C      -3.602808     -1.245613      0.728353
  C      -3.725634      0.095192      0.465522
  C      -3.998408      0.490614     -0.953172
  O      -3.600970     -0.161736     -1.905145
  C      -3.705978      1.053116      1.538493
  C      -3.682230      2.496372      1.319465
  O      -3.543191      3.045754      0.230346
  C      -3.629661      0.573687      2.832026
  C      -3.522054     -0.802175      3.149279
  C      -3.537040     -1.095694      4.536037
  O      -3.555311     -2.222441      5.117377
  C      -6.128032     -4.069188      2.985190
  C      -6.348629     -2.790855      3.576587
  C      -7.522044     -2.064302      3.449180
  C      -7.517173     -0.776699      4.184378
  O      -8.399815      0.065680      4.215187
  C      -8.609389     -2.588808      2.680385
  C      -9.920183     -1.937164      2.515112
  O     -10.844381     -2.437812      1.874635
  C      -8.378477     -3.794270      2.022100
  C      -7.174220     -4.514169      2.080209
  C      -7.042671     -5.493418      1.002551
  O      -6.007982     -5.995390      0.561483
  C      -2.016138     -5.530077      6.858165
  C      -0.850238     -5.954648      7.574881
  C      -0.767904     -5.932374      8.951991
  C       0.484557     -6.482680      9.562763
  O       1.555528     -6.488102      8.976545
  C      -1.873300     -5.481821      9.743888
  C      -1.834732     -5.332611     11.198452
  O      -0.840652     -5.446439     11.908302
  C      -3.021325     -5.078990      9.074574
  C      -3.116831     -5.062678      7.672768
  C      -4.342858     -4.606911      7.108363
  O      -4.576168     -4.413525      5.894281
  H      -3.679223     -1.926615     -0.117764
  H      -4.629657      1.392598     -1.090432
  H      -3.781622      3.102907      2.253895
  H      -3.642303      1.289162      3.659833
  H      -3.589393     -0.220050      5.206161
  H      -5.586097     -2.414862      4.252395
  H      -6.562529     -0.609548      4.747725
  H     -10.038187     -0.951037      3.007101
  H      -9.174779     -4.163112      1.368482
  H      -8.016136     -5.710877      0.499791
  H       0.032031     -6.302188      7.040051
  H       0.374422     -6.926209     10.573188
  H      -2.826147     -5.073907     11.648547
  H      -3.879792     -4.726886      9.655317
  H      -5.169904     -4.411388      7.819402
  N      -1.441521     -3.423476      3.998626
  H      -0.837875     -2.806200      3.447153
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.161396815006
  N      -3.250169     -3.064743      2.278332
  C      -2.991665     -3.989476      1.169309
  C      -2.053054     -5.117009      1.603476
  N      -2.577232     -5.828838      2.812185
  C      -3.803703     -6.612550      2.419622
  C      -4.966903     -6.199642      3.297387
  N      -5.021116     -4.748988      3.348415
  Mo     -3.053684     -4.091607      4.181609
  N      -2.116341     -5.573768      5.517525
  C      -1.016193     -6.163753      4.762879
  C      -1.558270     -6.724455      3.456225
  H      -0.539254     -6.997705      5.299388
  H      -0.249070     -5.389965      4.574616
  H      -2.057609     -7.674691      3.677938
  H      -0.743308     -6.932134      2.746898
  H      -5.899450     -6.649406      2.933741
  H      -4.804936     -6.567477      4.328590
  H      -4.058353     -6.388839      1.381073
  H      -3.592323     -7.686411      2.499214
  H      -2.508578     -3.478466      0.323331
  H      -3.945943     -4.406825      0.806257
  H      -1.064453     -4.715313      1.857393
  H      -1.941062     -5.835727      0.774551
  C      -3.448045     -1.774444      2.055932
  C      -3.603328     -1.244227      0.724558
  C      -3.726582      0.096357      0.460439
  C      -4.000090      0.489898     -0.958593
  O      -3.601754     -0.162831     -1.909930
  C      -3.706121      1.055334      1.532217
  C      -3.683910      2.498325      1.311827
  O      -3.546642      3.046795      0.221955
  C      -3.627885      0.577184      2.826234
  C      -3.519048     -0.798219      3.144748
  C      -3.531229     -1.090141      4.531988
  O      -3.547153     -2.216145      5.114589
  C      -6.125363     -4.069608      2.987704
  C      -6.344466     -2.789778      3.576929
  C      -7.519466     -2.065204      3.453273
  C      -7.513696     -0.776847      4.187146
  O      -8.399717      0.061680      4.225389
  C      -8.609176     -2.592536      2.689656
  C      -9.921394     -1.942722      2.528594
  O     -10.847888     -2.445895      1.893392
  C      -8.379211     -3.798397      2.031911
  C      -7.173987     -4.516944      2.086830
  C      -7.044520     -5.497530      1.010282
  O      -6.010465     -5.999650      0.567706
  C      -2.019140     -5.529685      6.857535
  C      -0.855157     -5.957000      7.575593
  C      -0.775487     -5.937862      8.952977
  C       0.475283     -6.490602      9.565008
  O       1.546832     -6.498022      8.979826
  C      -1.881989     -5.488059      9.743568
  C      -1.846279     -5.341096     11.198499
  O      -0.853745     -5.456602     11.910233
  C      -3.028237     -5.082476      9.072868
  C      -3.120795     -5.062577      7.670911
  C      -4.344293     -4.601569      7.105214
  O      -4.573562     -4.402266      5.891512
  H      -3.680511     -1.925734     -0.121080
  H      -4.632617      1.390910     -1.096637
  H      -3.782615      3.106002      2.245573
  H      -3.639984      1.293397      3.653415
  H      -3.583052     -0.213760      5.201231
  H      -5.578920     -2.411672      4.248100
  H      -6.554686     -0.605059      4.741617
  H     -10.038113     -0.955315      3.018302
  H      -9.177529     -4.168488      1.381439
  H      -8.018964     -5.716065      0.509911
  H       0.027941     -6.304159      7.041930
  H       0.363297     -6.934178     10.575184
  H      -2.838463     -5.082880     11.647144
  H      -3.887426     -4.730573      9.652660
  H      -5.172733     -4.406589      7.814795
  N      -1.435748     -3.422102      3.994863
  H      -0.829755     -2.808398      3.442003
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.161401465256
  N      -3.249089     -3.061030      2.275871
  C      -2.993292     -3.987477      1.167617
  C      -2.052248     -5.113184      1.600911
  N      -2.572898     -5.823877      2.811941
  C      -3.799128     -6.609959      2.422746
  C      -4.961212     -6.197939      3.301944
  N      -5.016972     -4.747287      3.350549
  Mo     -3.048262     -4.086157      4.180009
  N      -2.115738     -5.569375      5.516717
  C      -1.013797     -6.159396      4.764557
  C      -1.550990     -6.717438      3.454684
  H      -0.539533     -6.994581      5.301420
  H      -0.245411     -5.385791      4.580528
  H      -2.046517     -7.670727      3.671687
  H      -0.733736     -6.918413      2.746211
  H      -5.893451     -6.649659      2.940059
  H      -4.797107     -6.563743      4.333495
  H      -4.056128     -6.387545      1.384460
  H      -3.586052     -7.683423      2.502890
  H      -2.513657     -3.477583      0.319031
  H      -3.948341     -4.406885      0.809085
  H      -1.063509     -4.710152      1.852095
  H      -1.941239     -5.832874      0.772708
  C      -3.447432     -1.771073      2.051806
  C      -3.605855     -1.243117      0.720042
  C      -3.728526      0.097179      0.453915
  C      -4.004509      0.488859     -0.965058
  O      -3.606965     -0.164550     -1.916297
  C      -3.704779      1.057962      1.523864
  C      -3.682380      2.500564      1.301179
  O      -3.547515      3.047239      0.210062
  C      -3.624334      0.581933      2.818667
  C      -3.515642     -0.792929      3.139222
  C      -3.525364     -1.082619      4.527059
  O      -3.539753     -2.207646      5.111386
  C      -6.122529     -4.069671      2.991227
  C      -6.340684     -2.787990      3.577157
  C      -7.517590     -2.066069      3.456729
  C      -7.511562     -0.776301      4.188063
  O      -8.400735      0.058603      4.231836
  C      -8.609559     -2.597271      2.698849
  C      -9.923402     -1.949866      2.541511
  O     -10.851883     -2.456322      1.911830
  C      -8.379866     -3.803644      2.042148
  C      -7.173250     -4.520045      2.094225
  C      -7.044795     -5.501618      1.018654
  O      -6.011029     -6.003583      0.574988
  C      -2.021531     -5.528646      6.857309
  C      -0.859771     -5.959749      7.576577
  C      -0.783159     -5.945324      8.954233
  C       0.465506     -6.501757      9.567260
  O       1.538046     -6.509773      8.983875
  C      -1.890819     -5.496970      9.743791
  C      -1.858850     -5.355889     11.199573
  O      -0.868375     -5.475125     11.913535
  C      -3.034783     -5.086977      9.071834
  C      -3.123948     -5.061882      7.669746
  C      -4.344579     -4.594762      7.102843
  O      -4.569637     -4.389330      5.889558
  H      -3.685775     -1.925607     -0.124562
  H      -4.637871      1.389293     -1.103136
  H      -3.778240      3.109771      2.234195
  H      -3.634340      1.299513      3.644682
  H      -3.576351     -0.205174      5.195003
  H      -5.572298     -2.406428      4.243133
  H      -6.548905     -0.599393      4.734586
  H     -10.039649     -0.961288      3.028923
  H      -9.179708     -4.175854      1.394754
  H      -8.019931     -5.722117      0.520525
  H       0.024189     -6.306372      7.044046
  H       0.350947     -6.947713     10.576076
  H      -2.851862     -5.098091     11.646623
  H      -3.894764     -4.735642      9.650791
  H      -5.174334     -4.400081      7.810972
  N      -1.429860     -3.418921      3.991100
  H      -0.821349     -2.809056      3.436795
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.161402945069
  N      -3.247040     -3.056119      2.272050
  C      -2.993848     -3.984885      1.165191
  C      -2.049437     -5.107733      1.598002
  N      -2.565841     -5.816917      2.811844
  C      -3.791379     -6.606401      2.426549
  C      -4.952513     -6.195574      3.307220
  N      -5.010639     -4.745081      3.353136
  Mo     -3.040795     -4.077871      4.177903
  N      -2.114072     -5.562550      5.516033
  C      -1.009692     -6.152234      4.767002
  C      -1.540061     -6.707461      3.453141
  H      -0.537837     -6.988415      5.304269
  H      -0.240378     -5.378234      4.588137
  H      -2.030153     -7.664897      3.664026
  H      -0.719673     -6.899374      2.745975
  H      -5.884173     -6.650179      2.947526
  H      -4.785567     -6.559121      4.339092
  H      -4.050899     -6.385877      1.388487
  H      -3.575900     -7.679278      2.507621
  H      -2.518672     -3.476266      0.313354
  H      -3.949389     -4.407381      0.811622
  H      -1.060821     -4.702460      1.845888
  H      -1.939084     -5.828825      0.770934
  C      -3.446448     -1.766715      2.045232
  C      -3.609994     -1.242761      0.712606
  C      -3.732666      0.096882      0.443042
  C      -4.014053      0.485431     -0.975635
  O      -3.620910     -0.170603     -1.926959
  C      -3.703832      1.060845      1.509987
  C      -3.681055      2.502849      1.283337
  O      -3.550547      3.046573      0.190219
  C      -3.619721      0.588483      2.806025
  C      -3.511067     -0.785462      3.130047
  C      -3.517431     -1.071591      4.518741
  O      -3.530168     -2.195011      5.105861
  C      -6.118008     -4.069537      2.996518
  C      -6.335064     -2.786177      3.579356
  C      -7.514347     -2.067444      3.463990
  C      -7.507595     -0.776344      4.192900
  O      -8.399989      0.054727      4.243261
  C      -8.609696     -2.603086      2.713907
  C      -9.925423     -1.958365      2.561629
  O     -10.855657     -2.467384      1.936616
  C      -8.380739     -3.809922      2.057954
  C      -7.172254     -4.523477      2.105083
  C      -7.046320     -5.505764      1.030082
  O      -6.013325     -6.004671      0.581008
  C      -2.024386     -5.526796      6.857360
  C      -0.866068     -5.963291      7.578873
  C      -0.794465     -5.956178      8.956883
  C       0.451217     -6.517692      9.571457
  O       1.525532     -6.525086      8.991326
  C      -1.904081     -5.510104      9.744744
  C      -1.878502     -5.378936     11.201836
  O      -0.892443     -5.508434     11.920031
  C      -3.044305     -5.093346      9.070533
  C      -3.127987     -5.060434      7.668290
  C      -4.344344     -4.584358      7.099533
  O      -4.563646     -4.370883      5.886777
  H      -3.694203     -1.927319     -0.129921
  H      -4.648179      1.385356     -1.113319
  H      -3.772445      3.114239      2.215359
  H      -3.626346      1.308494      3.629948
  H      -3.567056     -0.192356      5.184485
  H      -5.563236     -2.400362      4.238966
  H      -6.540731     -0.593914      4.730153
  H     -10.039921     -0.967074      3.043868
  H      -9.182779     -4.184997      1.414958
  H      -8.022650     -5.726310      0.534338
  H       0.019527     -6.308623      7.048318
  H       0.332673     -6.968155     10.577774
  H      -2.873728     -5.125055     11.646217
  H      -3.905564     -4.742664      9.647975
  H      -5.175651     -4.389151      7.805690
  N      -1.422025     -3.412894      3.986311
  H      -0.810284     -2.807832      3.430350
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.161406621817
  N      -3.246738     -3.051478      2.270069
  C      -2.996201     -3.982101      1.164288
  C      -2.048894     -5.102605      1.596336
  N      -2.561480     -5.810672      2.812547
  C      -3.786645     -6.602847      2.430738
  C      -4.946694     -6.192878      3.313036
  N      -5.006487     -4.742626      3.357060
  Mo     -3.035688     -4.070422      4.177357
  N      -2.111988     -5.556697      5.515976
  C      -1.006195     -6.145608      4.768256
  C      -1.532238     -6.698969      3.451887
  H      -0.534804     -6.982096      5.305275
  H      -0.236989     -5.370705      4.592442
  H      -2.017875     -7.659577      3.658477
  H      -0.710058     -6.883803      2.745078
  H      -5.878064     -6.649632      2.955207
  H      -4.777216     -6.554981      4.344985
  H      -4.048425     -6.383874      1.392887
  H      -3.569302     -7.675250      2.512539
  H      -2.525234     -3.474482      0.309532
  H      -3.952217     -4.407183      0.815056
  H      -1.060335     -4.695474      1.841283
  H      -1.939274     -5.824785      0.770122
  C      -3.446636     -1.762425      2.041236
  C      -3.615044     -1.241704      0.707974
  C      -3.736917      0.097455      0.435710
  C      -4.023969      0.483929     -0.982314
  O      -3.634306     -0.173221     -1.934353
  C      -3.702275      1.064019      1.500201
  C      -3.677712      2.505517      1.270186
  O      -3.550210      3.046607      0.175441
  C      -3.614929      0.594615      2.797160
  C      -3.507358     -0.778700      3.123914
  C      -3.511235     -1.062164      4.513185
  O      -3.523826     -2.184394      5.102352
  C      -6.114900     -4.068873      3.001308
  C      -6.331658     -2.783259      3.579215
  C      -7.512421     -2.066855      3.464736
  C      -7.505507     -0.772957      4.188608
  O      -8.399346      0.056534      4.239217
  C      -8.609585     -2.606992      2.720344
  C      -9.926434     -1.964378      2.569158
  O     -10.858957     -2.478668      1.951915
  C      -8.380809     -3.815757      2.067950
  C      -7.171114     -4.527253      2.114259
  C      -7.046113     -5.513334      1.042800
  O      -6.013860     -6.016009      0.596060
  C      -2.025453     -5.525943      6.857795
  C      -0.869803     -5.967367      7.580643
  C      -0.802031     -5.967204      8.958868
  C       0.441408     -6.533366      9.573841
  O       1.517287     -6.538477      8.996592
  C      -1.912958     -5.523225      9.745956
  C      -1.892356     -5.401615     11.204141
  O      -0.908920     -5.535759     11.924992
  C      -3.050073     -5.100071      9.070447
  C      -3.129656     -5.060084      7.668172
  C      -4.342649     -4.576365      7.098599
  O      -4.557988     -4.356582      5.886373
  H      -3.704123     -1.928003     -0.132646
  H      -4.656529      1.385087     -1.118919
  H      -3.763784      3.118652      2.201571
  H      -3.617733      1.316642      3.619336
  H      -3.559083     -0.181538      5.177266
  H      -5.558113     -2.392764      4.234094
  H      -6.536824     -0.586193      4.721115
  H     -10.041756     -0.972459      3.049863
  H      -9.183868     -4.194669      1.428500
  H      -8.023398     -5.738809      0.551159
  H       0.017079     -6.311204      7.051355
  H       0.319569     -6.989837     10.577020
  H      -2.888120     -5.145536     11.646064
  H      -3.912059     -4.749779      9.647034
  H      -5.174637     -4.380156      7.803670
  N      -1.416781     -3.406892      3.983228
  H      -0.802734     -2.805284      3.426099
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.161408142302
  N      -3.246885     -3.052588      2.270646
  C      -2.995820     -3.982834      1.164701
  C      -2.049171     -5.103845      1.597028
  N      -2.562571     -5.812224      2.812661
  C      -3.787733     -6.603944      2.430188
  C      -4.948113     -6.193464      3.312013
  N      -5.007557     -4.743232      3.356207
  Mo     -3.037491     -4.071862      4.177837
  N      -2.111747     -5.557669      5.516418
  C      -1.006330     -6.145979      4.767728
  C      -1.534008     -6.700739      3.452544
  H      -0.533483     -6.981780      5.304600
  H      -0.237969     -5.370683      4.590220
  H      -2.020407     -7.660599      3.660797
  H      -0.712445     -6.887543      2.745457
  H      -5.879584     -6.649849      2.954139
  H      -4.778977     -6.555784      4.343964
  H      -4.048942     -6.385101      1.392185
  H      -3.570746     -7.676397      2.512343
  H      -2.523939     -3.475050      0.310545
  H      -3.951718     -4.407269      0.814288
  H      -1.060666     -4.696972      1.842682
  H      -1.939270     -5.825814      0.770665
  C      -3.446696     -1.763478      2.042118
  C      -3.614150     -1.242172      0.708864
  C      -3.736196      0.097027      0.437053
  C      -4.022392      0.483704     -0.981132
  O      -3.634830     -0.175061     -1.932878
  C      -3.702676      1.063169      1.502030
  C      -3.678037      2.504756      1.272487
  O      -3.549604      3.046240      0.178073
  C      -3.615947      0.593238      2.798762
  C      -3.508306     -0.780230      3.125025
  C      -3.512954     -1.064300      4.514109
  O      -3.526434     -2.186800      5.102774
  C      -6.115644     -4.068897      3.000071
  C      -6.332737     -2.784160      3.579655
  C      -7.512924     -2.066854      3.464536
  C      -7.505873     -0.773518      4.189446
  O      -8.398819      0.057025      4.238742
  C      -8.609452     -2.605487      2.718289
  C      -9.926052     -1.962437      2.566802
  O     -10.857750     -2.475146      1.946993
  C      -8.380543     -3.813749      2.064902
  C      -7.171173     -4.525810      2.111423
  C      -7.045732     -5.509880      1.038042
  O      -6.013207     -6.010325      0.589539
  C      -2.024656     -5.526549      6.858041
  C      -0.868556     -5.967234      7.580697
  C      -0.800203     -5.966147      8.958875
  C       0.443729     -6.531488      9.573589
  O       1.519841     -6.534637      8.996780
  C      -1.910883     -5.521742      9.746182
  C      -1.889214     -5.398372     11.204054
  O      -0.904747     -5.529392     11.924078
  C      -3.048429     -5.099470      9.070879
  C      -3.128801     -5.060773      7.668609
  C      -4.342472     -4.578406      7.099374
  O      -4.559111     -4.360328      5.886997
  H      -3.702341     -1.928385     -0.131912
  H      -4.656237      1.383940     -1.117889
  H      -3.765580      3.117610      2.203945
  H      -3.619485      1.314917      3.621248
  H      -3.560669     -0.183939      5.178550
  H      -5.560317     -2.395145      4.236685
  H      -6.539062     -0.589571      4.726285
  H     -10.041427     -0.970959      3.048431
  H      -9.183101     -4.191655      1.424236
  H      -8.022983     -5.734685      0.545997
  H       0.018203     -6.311072      7.051148
  H       0.322595     -6.986941     10.577338
  H      -2.884051     -5.138831     11.646048
  H      -3.910175     -4.748833      9.647620
  H      -5.173961     -4.381762      7.804908
  N      -1.418885     -3.407252      3.984544
  H      -0.805566     -2.804348      3.428005
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.161409520604
  N      -3.247616     -3.054550      2.272951
  C      -2.995919     -3.983962      1.166462
  C      -2.050418     -5.106048      1.598727
  N      -2.564742     -5.815079      2.813416
  C      -3.790144     -6.605794      2.430337
  C      -4.950545     -6.194490      3.312246
  N      -5.009142     -4.744353      3.356896
  Mo     -3.040022     -4.074114      4.179858
  N      -2.110910     -5.559316      5.517950
  C      -1.006598     -6.146932      4.767221
  C      -1.537353     -6.703868      3.454060
  H      -0.531620     -6.981940      5.303596
  H      -0.239260     -5.371405      4.586856
  H      -2.024729     -7.662667      3.664941
  H      -0.716772     -6.893772      2.746494
  H      -5.882548     -6.650050      2.954894
  H      -4.781315     -6.557512      4.344014
  H      -4.051111     -6.386816      1.392309
  H      -3.573760     -7.678376      2.512635
  H      -2.522385     -3.475724      0.313479
  H      -3.951719     -4.406860      0.813725
  H      -1.061867     -4.699695      1.845104
  H      -1.940539     -5.827582      0.771970
  C      -3.448372     -1.765487      2.044724
  C      -3.615707     -1.243673      0.711431
  C      -3.740273      0.095341      0.440128
  C      -4.027360      0.481312     -0.978221
  O      -3.639161     -0.177063     -1.929915
  C      -3.709064      1.061112      1.505654
  C      -3.686543      2.502826      1.276520
  O      -3.558412      3.044984      0.182466
  C      -3.621281      0.590717      2.801978
  C      -3.511465     -0.782767      3.127654
  C      -3.514873     -1.067407      4.516537
  O      -3.528068     -2.190095      5.104773
  C      -6.116225     -4.068765      2.999398
  C      -6.333358     -2.784768      3.580206
  C      -7.511333     -2.064388      3.460994
  C      -7.503708     -0.771499      4.186781
  O      -8.393234      0.063071      4.229735
  C      -8.606021     -2.599728      2.709944
  C      -9.920560     -1.953700      2.553348
  O     -10.850768     -2.463889      1.929217
  C      -8.377509     -3.808654      2.057293
  C      -7.169898     -4.523464      2.107588
  C      -7.043381     -5.507034      1.033572
  O      -6.010414     -6.007150      0.585977
  C      -2.022458     -5.527536      6.859217
  C      -0.865589     -5.967472      7.581210
  C      -0.795793     -5.965103      8.959292
  C       0.449087     -6.529326      9.573072
  O       1.524236     -6.533915      8.994522
  C      -1.905673     -5.519746      9.747385
  C      -1.881920     -5.393602     11.204724
  O      -0.897361     -5.527827     11.924037
  C      -3.043958     -5.098471      9.072725
  C      -3.126007     -5.061537      7.670497
  C      -4.340710     -4.580273      7.102507
  O      -4.560051     -4.364342      5.890092
  H      -3.702111     -1.930183     -0.129263
  H      -4.657723      1.383939     -1.115246
  H      -3.776352      3.115247      2.208109
  H      -3.625937      1.312047      3.624786
  H      -3.561601     -0.187248      5.181322
  H      -5.563532     -2.398497      4.241844
  H      -6.539484     -0.591586      4.729547
  H     -10.035395     -0.961963      3.034644
  H      -9.178661     -4.184799      1.413858
  H      -8.020026     -5.730287      0.539557
  H       0.020679     -6.311528      7.050882
  H       0.328957     -6.984704     10.577020
  H      -2.876771     -5.135718     11.647705
  H      -3.905029     -4.747092      9.650034
  H      -5.170822     -4.382464      7.809325
  N      -1.422035     -3.407803      3.986823
  H      -0.810189     -2.802947      3.430771
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.161410982488
  N      -3.246994     -3.051133      2.271295
  C      -2.997108     -3.981878      1.165526
  C      -2.049488     -5.102232      1.597304
  N      -2.561232     -5.810599      2.813529
  C      -3.786345     -6.603095      2.432741
  C      -4.946110     -6.192544      3.315667
  N      -5.005957     -4.742496      3.359095
  Mo     -3.036176     -4.069097      4.179051
  N      -2.109331     -5.555127      5.517675
  C      -1.003902     -6.142322      4.768128
  C      -1.531512     -6.697753      3.453029
  H      -0.529797     -6.977796      5.304420
  H      -0.236342     -5.366439      4.590127
  H      -2.015850     -7.658747      3.660793
  H      -0.709516     -6.882762      2.745914
  H      -5.877941     -6.649455      2.959380
  H      -4.775365     -6.554528      4.347515
  H      -4.048818     -6.385044      1.394875
  H      -3.568690     -7.675368      2.515466
  H      -2.526438     -3.474452      0.310490
  H      -3.953262     -4.406726      0.816161
  H      -1.061064     -4.694498      1.841876
  H      -1.939881     -5.824445      0.771114
  C      -3.448306     -1.762375      2.041752
  C      -3.618488     -1.242470      0.708128
  C      -3.742505      0.096278      0.435184
  C      -4.032159      0.480833     -0.982961
  O      -3.648320     -0.180238     -1.934581
  C      -3.708171      1.063575      1.499197
  C      -3.685007      2.504957      1.268051
  O      -3.558032      3.045504      0.173055
  C      -3.618510      0.594964      2.796111
  C      -3.509122     -0.778113      3.123451
  C      -3.510805     -1.061065      4.512722
  O      -3.523480     -2.183040      5.102203
  C      -6.113941     -4.068293      3.002389
  C      -6.330321     -2.782416      3.579426
  C      -7.509435     -2.063718      3.461378
  C      -7.501068     -0.768418      4.182815
  O      -8.391614      0.065038      4.226232
  C      -8.605925     -2.602583      2.715358
  C      -9.921624     -1.958430      2.560959
  O     -10.853468     -2.471838      1.941927
  C      -8.378060     -3.813088      2.065506
  C      -7.169605     -4.526511      2.114716
  C      -7.044873     -5.514023      1.044270
  O      -6.012619     -6.016111      0.597114
  C      -2.023383     -5.526921      6.859316
  C      -0.868484     -5.970366      7.582343
  C      -0.801514     -5.972604      8.960568
  C       0.441451     -6.540411      9.574989
  O       1.518062     -6.543021      8.999143
  C      -1.912389     -5.528553      9.747878
  C      -1.891875     -5.408128     11.205857
  O      -0.909351     -5.547071     11.927046
  C      -3.048539     -5.103115      9.072228
  C      -3.127606     -5.061402      7.669961
  C      -4.339933     -4.575058      7.101229
  O      -4.556244     -4.354601      5.889180
  H      -3.707544     -1.929945     -0.131508
  H      -4.665317      1.381565     -1.119579
  H      -3.771447      3.118601      2.199141
  H      -3.621156      1.317451      3.617908
  H      -3.556516     -0.180090      5.176525
  H      -5.558486     -2.392684      4.236754
  H      -6.534751     -0.584792      4.720611
  H     -10.036230     -0.965536      3.039896
  H      -9.180638     -4.192115      1.425538
  H      -8.022242     -5.739089      0.552536
  H       0.018612     -6.313683      7.053004
  H       0.318939     -6.998496     10.577398
  H      -2.887492     -5.150976     11.647547
  H      -3.910246     -4.752170      9.648849
  H      -5.170792     -4.376971      7.807090
  N      -1.418110     -3.403863      3.984394
  H      -0.804446     -2.801649      3.427505
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.161409454845
  N      -3.244535     -3.045529      2.266632
  C      -2.997200     -3.978877      1.162481
  C      -2.045876     -5.095922      1.594101
  N      -2.553507     -5.802873      2.812979
  C      -3.777724     -6.598847      2.435870
  C      -4.936877     -6.189606      3.319891
  N      -4.999438     -4.739662      3.360779
  Mo     -3.028865     -4.060273      4.176169
  N      -2.106804     -5.547309      5.516623
  C      -0.998806     -6.133790      4.770058
  C      -1.519839     -6.686747      3.451230
  H      -0.526657     -6.970021      5.306660
  H      -0.230759     -5.357277      4.596729
  H      -1.998668     -7.651678      3.653250
  H      -0.694863     -6.862955      2.745520
  H      -5.868089     -6.649352      2.965448
  H      -4.763648     -6.549277      4.352069
  H      -4.042377     -6.382842      1.398139
  H      -3.557631     -7.670498      2.519800
  H      -2.531251     -3.473066      0.303939
  H      -3.953754     -4.407369      0.818829
  H      -1.057870     -4.685544      1.835841
  H      -1.936245     -5.819525      0.769148
  C      -3.446814     -1.757391      2.034348
  C      -3.621270     -1.241172      0.699961
  C      -3.744403      0.097023      0.423759
  C      -4.037970      0.478694     -0.994244
  O      -3.653375     -0.182025     -1.945851
  C      -3.705346      1.067218      1.484853
  C      -3.681228      2.507927      1.249747
  O      -3.557732      3.045292      0.152761
  C      -3.613040      0.602091      2.782971
  C      -3.504277     -0.770156      3.113626
  C      -3.503590     -1.049792      4.503657
  O      -3.515432     -2.170378      5.095573
  C      -6.109644     -4.067977      3.007051
  C      -6.324926     -2.780263      3.580699
  C      -7.506935     -2.065427      3.468696
  C      -7.497266     -0.767669      4.185629
  O      -8.391288      0.061675      4.235732
  C      -8.607429     -2.609872      2.732505
  C      -9.926131     -1.970043      2.586219
  O     -10.861041     -2.487958      1.975623
  C      -8.380576     -3.821141      2.083961
  C      -7.169751     -4.530898      2.126861
  C      -7.049080     -5.520845      1.058452
  O      -6.018358     -6.021939      0.606479
  C      -2.026201     -5.525182      6.858961
  C      -0.875241     -5.974609      7.584602
  C      -0.814155     -5.984697      8.963073
  C       0.425036     -6.558699      9.579460
  O       1.503910     -6.560545      9.007831
  C      -1.927371     -5.542922      9.748168
  C      -1.913679     -5.432401     11.207216
  O      -0.934250     -5.574545     11.931977
  C      -3.059315     -5.110321      9.069993
  C      -3.132195     -5.060461      7.667653
  C      -4.339941     -4.565332      7.096775
  O      -4.550008     -4.336996      5.885258
  H      -3.714382     -1.930504     -0.137723
  H      -4.669331      1.380673     -1.131055
  H      -3.764286      3.124086      2.179452
  H      -3.612775      1.326796      3.602811
  H      -3.548103     -0.167249      5.165503
  H      -5.548923     -2.385511      4.230185
  H      -6.527376     -0.578917      4.715181
  H     -10.040141     -0.975980      3.062826
  H      -9.186316     -4.204112      1.450329
  H      -8.028627     -5.748856      0.572490
  H       0.013662     -6.316712      7.057654
  H       0.297137     -7.023614     10.578000
  H      -2.909976     -5.171998     11.645450
  H      -3.922553     -4.760123      9.644767
  H      -5.172636     -4.366753      7.800331
  N      -1.410606     -3.396896      3.979360
  H      -0.793422     -2.799570      3.421142
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.161413143994
  N      -3.245319     -3.047421      2.268447
  C      -2.997542     -3.980017      1.163766
  C      -2.047547     -5.098314      1.595338
  N      -2.556285     -5.805692      2.813414
  C      -3.780846     -6.600547      2.435613
  C      -4.939943     -6.190467      3.319516
  N      -5.001600     -4.740491      3.360630
  Mo     -3.031556     -4.062985      4.177513
  N      -2.106931     -5.549415      5.517472
  C      -1.000000     -6.135795      4.769363
  C      -1.523937     -6.690308      3.452286
  H      -0.526536     -6.971528      5.305689
  H      -0.232488     -5.359351      4.593673
  H      -2.004460     -7.653869      3.656875
  H      -0.700082     -6.869955      2.746016
  H      -5.871532     -6.649388      2.965276
  H      -4.766996     -6.550519      4.351656
  H      -4.045114     -6.384309      1.397834
  H      -3.561549     -7.672371      2.519590
  H      -2.529944     -3.473856      0.306320
  H      -3.954149     -4.406969      0.818252
  H      -1.059355     -4.688801      1.837809
  H      -1.938115     -5.821510      0.769988
  C      -3.447469     -1.759144      2.036839
  C      -3.620717     -1.241845      0.702614
  C      -3.744715      0.096438      0.427331
  C      -4.037365      0.478439     -0.990860
  O      -3.654257     -0.183466     -1.942203
  C      -3.707554      1.065819      1.489297
  C      -3.684278      2.506716      1.255230
  O      -3.560238      3.045005      0.158776
  C      -3.615564      0.599714      2.786997
  C      -3.506028     -0.772740      3.116692
  C      -3.505479     -1.053313      4.506484
  O      -3.517670     -2.174308      5.097665
  C      -6.111023     -4.067900      3.005581
  C      -6.327024     -2.781204      3.581062
  C      -7.507752     -2.064643      3.466326
  C      -7.498629     -0.767953      4.185240
  O      -8.390457      0.064016      4.230850
  C      -8.606342     -2.606544      2.725593
  C      -9.923890     -1.965099      2.575930
  O     -10.857342     -2.481061      1.961454
  C      -8.378873     -3.817388      2.076310
  C      -7.168988     -4.528607      2.121787
  C      -7.046211     -5.516327      1.051349
  O      -6.014705     -6.017252      0.601110
  C      -2.024682     -5.525887      6.859517
  C      -0.872636     -5.973994      7.584299
  C      -0.809668     -5.981818      8.962682
  C       0.430521     -6.554396      9.578330
  O       1.508695     -6.556774      9.005409
  C      -1.921927     -5.538847      9.748572
  C      -1.905629     -5.424720     11.207147
  O      -0.925341     -5.567465     11.930646
  C      -3.055063     -5.108101      9.071241
  C      -3.130014     -5.060776      7.668911
  C      -4.339151     -4.567976      7.099009
  O      -4.551718     -4.342242      5.887345
  H      -3.712221     -1.930859     -0.135497
  H      -4.669459      1.379873     -1.127822
  H      -3.769349      3.122266      2.185178
  H      -3.616351      1.323765      3.607421
  H      -3.549791     -0.171216      5.168922
  H      -5.553237     -2.388911      4.234559
  H      -6.530574     -0.581815      4.719024
  H     -10.038446     -0.971846      3.054122
  H      -9.183105     -4.198500      1.439665
  H      -8.025122     -5.744759      0.564270
  H       0.015563     -6.316705      7.056482
  H       0.304130     -7.017217     10.578066
  H      -2.901679     -5.165661     11.646739
  H      -3.917613     -4.757284      9.646672
  H      -5.170875     -4.369000      7.803593
  N      -1.413532     -3.398725      3.981201
  H      -0.797582     -2.799699      3.423431
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668079-NJW3/orca E -6313.161412409871
  N      -3.246791     -3.048039      2.270366
  C      -2.999536     -3.980396      1.165362
  C      -2.049880     -5.099225      1.596437
  N      -2.558445     -5.806830      2.814389
  C      -3.783392     -6.601170      2.437055
  C      -4.941967     -6.190549      3.321513
  N      -5.003049     -4.740562      3.362485
  Mo     -3.033141     -4.063917      4.179192
  N      -2.106070     -5.549990      5.518554
  C      -1.000094     -6.136087      4.768890
  C      -1.526364     -6.691623      3.453113
  H      -0.525358     -6.971461      5.304695
  H      -0.233188     -5.359533      4.591331
  H      -2.007503     -7.654513      3.659432
  H      -0.703444     -6.873088      2.746141
  H      -5.874004     -6.648964      2.967876
  H      -4.768690     -6.550689      4.353593
  H      -4.048083     -6.384967      1.399347
  H      -3.564480     -7.673073      2.521122
  H      -2.531687     -3.474208      0.308068
  H      -3.956412     -4.406663      0.819693
  H      -1.061520     -4.690016      1.838766
  H      -1.940883     -5.822230      0.770856
  C      -3.449195     -1.759757      2.039077
  C      -3.622577     -1.241985      0.704989
  C      -3.747275      0.096318      0.430157
  C      -4.040241      0.478249     -0.988047
  O      -3.657124     -0.183563     -1.939424
  C      -3.710678      1.065337      1.492494
  C      -3.688156      2.506295      1.258780
  O      -3.562494      3.044900      0.162669
  C      -3.618090      0.598828      2.789953
  C      -3.507871     -0.773705      3.119178
  C      -3.506551     -1.054687      4.508847
  O      -3.518616     -2.175891      5.099662
  C      -6.111822     -4.067704      3.005681
  C      -6.328017     -2.780466      3.579764
  C      -7.507494     -2.062450      3.460962
  C      -7.498348     -0.764652      4.177901
  O      -8.388621      0.069239      4.218759
  C      -8.604630     -2.603728      2.717700
  C      -9.921198     -1.961168      2.564188
  O     -10.853346     -2.476364      1.947091
  C      -8.376936     -3.815731      2.070532
  C      -7.168084     -4.528446      2.120116
  C      -7.043739     -5.517981      1.051427
  O      -6.011260     -6.018291      0.602806
  C      -2.022787     -5.526711      6.860403
  C      -0.870260     -5.975080      7.584329
  C      -0.806112     -5.982505      8.962635
  C       0.434354     -6.555380      9.577410
  O       1.512275     -6.557611      9.004029
  C      -1.917529     -5.538760      9.749359
  C      -1.899326     -5.423254     11.207673
  O      -0.918198     -5.566264     11.930007
  C      -3.051212     -5.108154      9.072899
  C      -3.127509     -5.061467      7.670599
  C      -4.337327     -4.569216      7.101767
  O      -4.551625     -4.344441      5.890162
  H      -3.713618     -1.930941     -0.133210
  H      -4.672112      1.379852     -1.124923
  H      -3.772235      3.121685      2.188936
  H      -3.619067      1.322575      3.610649
  H      -3.550207     -0.172812      5.171613
  H      -5.555688     -2.388616      4.235213
  H      -6.532739     -0.580691      4.716823
  H     -10.035942     -0.967420      3.041331
  H      -9.180088     -4.196725      1.432456
  H      -8.021292     -5.743757      0.560389
  H       0.017326     -6.318247      7.055735
  H       0.308595     -7.017638     10.577510
  H      -2.894757     -5.163724     11.648381
  H      -3.913134     -4.756898      9.649006
  H      -5.168197     -4.369856      7.807242
  N      -1.415392     -3.399147      3.982349
  H      -0.800101     -2.799411      3.424614
