77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.644904354669
  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
  N      -0.757229     -2.830000      4.764967
  H       0.031337     -3.457690      4.956914
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.673733698277
  N      -2.958564     -3.461724      2.515256
  C      -2.348198     -4.222951      1.416148
  C      -1.866270     -5.570516      1.936854
  N      -2.912057     -6.173608      2.812159
  C      -4.031809     -6.707581      1.971928
  C      -5.366429     -6.286091      2.591740
  N      -5.223429     -4.937330      3.135138
  Mo     -3.562632     -4.531600      4.115105
  N      -2.267107     -5.600277      5.267339
  C      -1.472471     -6.696625      4.718070
  C      -2.323026     -7.286922      3.606425
  H      -1.285435     -7.456675      5.488637
  H      -0.493225     -6.354979      4.344939
  H      -3.149955     -7.846051      4.064245
  H      -1.743512     -7.960319      2.958470
  H      -6.167305     -6.348799      1.845833
  H      -5.633536     -6.952508      3.431238
  H      -3.968174     -6.283849      0.967363
  H      -3.964716     -7.799829      1.891501
  H      -1.487900     -3.677730      1.002836
  H      -3.087679     -4.357319      0.613445
  H      -0.954909     -5.421431      2.526079
  H      -1.632896     -6.242891      1.098718
  C      -3.273654     -2.166436      2.242672
  C      -3.142843     -1.618290      0.942565
  C      -3.375298     -0.288995      0.641761
  C      -3.260859      0.094777     -0.792008
  O      -2.799661     -0.651843     -1.639172
  C      -3.749602      0.625698      1.680927
  C      -3.935157      2.077193      1.510404
  O      -3.681188      2.737300      0.518948
  C      -3.931008      0.111128      2.950191
  C      -3.737989     -1.252412      3.270808
  C      -4.024338     -1.657977      4.588837
  O      -4.020075     -2.883946      4.960582
  C      -6.261682     -4.026211      2.986824
  C      -6.770240     -3.404699      4.145571
  C      -7.827300     -2.500393      4.132928
  C      -8.198279     -1.917317      5.445385
  O      -8.861118     -0.917321      5.632064
  C      -8.465545     -2.193644      2.902434
  C      -9.649912     -1.310466      2.768653
  O     -10.107788     -0.977636      1.688497
  C      -7.972836     -2.798256      1.748125
  C      -6.885796     -3.675568      1.740458
  C      -6.369921     -4.028919      0.411464
  O      -5.307815     -4.582186      0.174936
  C      -2.049891     -5.277453      6.581576
  C      -0.775385     -5.371815      7.167771
  C      -0.536548     -5.006268      8.488730
  C       0.870567     -5.127026      8.964231
  O       1.812719     -5.220065      8.197473
  C      -1.615988     -4.585104      9.319301
  C      -1.464891     -4.132174     10.715092
  O      -0.420050     -3.861600     11.277501
  C      -2.899244     -4.588640      8.782300
  C      -3.142196     -4.910524      7.439670
  C      -4.467814     -5.061839      6.940007
  O      -4.727513     -5.211004      5.716036
  H      -2.871442     -2.243874      0.095995
  H      -3.639621      1.099181     -1.054009
  H      -4.335137      2.572500      2.427994
  H      -4.241847      0.780333      3.753718
  H      -4.304070     -0.906860      5.336079
  H      -6.341835     -3.684165      5.104585
  H      -7.767117     -2.480580      6.308550
  H     -10.115067     -0.976093      3.714799
  H      -8.460587     -2.544136      0.805714
  H      -7.027250     -3.690988     -0.420010
  H       0.081858     -5.703643      6.583859
  H       1.011994     -5.146877     10.060228
  H      -2.438877     -4.027928     11.249732
  H      -3.744421     -4.321234      9.417786
  H      -5.298397     -5.110571      7.660957
  N      -1.732758     -3.446692      4.516517
  N      -0.707864     -2.839664      4.748387
  H       0.105940     -3.465442      4.947026
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.688386918276
  N      -2.969328     -3.415168      2.504126
  C      -2.368704     -4.192533      1.405982
  C      -1.861214     -5.529183      1.927881
  N      -2.890007     -6.149362      2.818446
  C      -4.027378     -6.681669      1.986358
  C      -5.358014     -6.276682      2.618395
  N      -5.231269     -4.922350      3.168384
  Mo     -3.544121     -4.498350      4.144248
  N      -2.251906     -5.615366      5.316001
  C      -1.457299     -6.702591      4.733680
  C      -2.297402     -7.269469      3.609939
  H      -1.273656     -7.478569      5.490415
  H      -0.473718     -6.352995      4.372283
  H      -3.128623     -7.832802      4.056155
  H      -1.722053     -7.936338      2.948948
  H      -6.161524     -6.342860      1.873180
  H      -5.617633     -6.952066      3.453781
  H      -3.971506     -6.246492      0.984242
  H      -3.948930     -7.774245      1.899430
  H      -1.518875     -3.640827      0.975174
  H      -3.118646     -4.342560      0.612177
  H      -0.943561     -5.376840      2.508756
  H      -1.634248     -6.203456      1.087053
  C      -3.296884     -2.120697      2.229771
  C      -3.182533     -1.594067      0.917154
  C      -3.428384     -0.269531      0.601011
  C      -3.338803      0.096098     -0.847933
  O      -2.882884     -0.670604     -1.686455
  C      -3.796114      0.657199      1.632610
  C      -3.995485      2.108594      1.449436
  O      -3.758895      2.753996      0.438382
  C      -3.959179      0.162436      2.915129
  C      -3.754539     -1.196262      3.253113
  C      -4.026071     -1.580486      4.582344
  O      -4.011511     -2.805832      4.976421
  C      -6.281340     -4.019842      3.008612
  C      -6.814377     -3.377532      4.146016
  C      -7.873922     -2.472960      4.087946
  C      -8.260939     -1.865672      5.389246
  O      -8.930965     -0.859478      5.543743
  C      -8.488505     -2.188374      2.839655
  C      -9.674380     -1.303369      2.662998
  O     -10.101351     -0.995718      1.557830
  C      -7.968591     -2.818226      1.707595
  C      -6.879188     -3.696390      1.743949
  C      -6.336221     -4.075649      0.428069
  O      -5.266368     -4.640005      0.219766
  C      -2.035220     -5.319988      6.637812
  C      -0.756439     -5.458546      7.217182
  C      -0.503820     -5.110491      8.539808
  C       0.910053     -5.277442      9.011216
  O       1.841610     -5.386999      8.227437
  C      -1.568046     -4.665020      9.382626
  C      -1.399189     -4.226084     10.784519
  O      -0.335493     -3.994994     11.339001
  C      -2.854808     -4.622851      8.854634
  C      -3.112905     -4.923076      7.507200
  C      -4.442523     -5.030478      7.016141
  O      -4.714142     -5.168735      5.787407
  H      -2.917689     -2.236252      0.076898
  H      -3.726195      1.096591     -1.124755
  H      -4.389033      2.614997      2.368243
  H      -4.266167      0.846393      3.713428
  H      -4.299462     -0.823394      5.326822
  H      -6.404742     -3.633963      5.121385
  H      -7.840702     -2.414649      6.272058
  H     -10.163439     -0.944247      3.591290
  H      -8.433817     -2.584354      0.744446
  H      -6.977084     -3.747722     -0.425191
  H       0.090581     -5.809691      6.623855
  H       1.061799     -5.311481     10.108207
  H      -2.368967     -4.096141     11.328679
  H      -3.690490     -4.335056      9.500939
  H      -5.274743     -5.069368      7.738805
  N      -1.657309     -3.424084      4.535064
  N      -0.647937     -2.853461      4.761658
  H       0.199491     -3.458540      4.962659
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.695635251961
  N      -2.952140     -3.380377      2.466677
  C      -2.332609     -4.167506      1.386513
  C      -1.812737     -5.489524      1.922691
  N      -2.841398     -6.123624      2.803557
  C      -3.976878     -6.661481      1.965447
  C      -5.313643     -6.275782      2.590842
  N      -5.217824     -4.918912      3.146433
  Mo     -3.524629     -4.468840      4.133130
  N      -2.257050     -5.618087      5.345813
  C      -1.441088     -6.682178      4.747251
  C      -2.252286     -7.241021      3.601721
  H      -1.260432     -7.469388      5.493350
  H      -0.455033     -6.312566      4.411351
  H      -3.089437     -7.814998      4.022818
  H      -1.663675     -7.897013      2.941208
  H      -6.112756     -6.354038      1.842078
  H      -5.567504     -6.957693      3.422269
  H      -3.916123     -6.221098      0.967822
  H      -3.881250     -7.752957      1.878171
  H      -1.485126     -3.608995      0.958374
  H      -3.070652     -4.335268      0.585826
  H      -0.904268     -5.330439      2.517201
  H      -1.569664     -6.165843      1.087366
  C      -3.287859     -2.093086      2.176822
  C      -3.160387     -1.588209      0.855416
  C      -3.416078     -0.271830      0.515980
  C      -3.317113      0.072273     -0.941218
  O      -2.843794     -0.708080     -1.757181
  C      -3.806520      0.666251      1.526679
  C      -4.018409      2.113099      1.319187
  O      -3.772395      2.740483      0.298302
  C      -3.980484      0.192216      2.816521
  C      -3.766419     -1.159025      3.178837
  C      -4.050813     -1.521566      4.510568
  O      -4.026929     -2.737343      4.931568
  C      -6.283087     -4.029896      3.007288
  C      -6.783149     -3.404748      4.167598
  C      -7.847757     -2.503522      4.152026
  C      -8.186294     -1.910762      5.474737
  O      -8.853996     -0.907414      5.659177
  C      -8.504635     -2.205425      2.931181
  C      -9.700143     -1.321260      2.806314
  O     -10.160648     -1.005839      1.716606
  C      -8.018853     -2.819022      1.775668
  C      -6.922933     -3.691888      1.763444
  C      -6.444961     -4.035514      0.412527
  O      -5.388530     -4.592080      0.127339
  C      -2.064539     -5.344308      6.672172
  C      -0.794686     -5.518383      7.269411
  C      -0.552479     -5.179890      8.594386
  C       0.853826     -5.385557      9.086011
  O       1.787949     -5.515152      8.308193
  C      -1.615528     -4.710100      9.425960
  C      -1.452936     -4.275990     10.830373
  O      -0.386536     -4.073025     11.392277
  C      -2.893404     -4.630585      8.882452
  C      -3.141728     -4.916909      7.528736
  C      -4.466196     -4.987290      7.023954
  O      -4.729047     -5.120606      5.792049
  H      -2.880033     -2.244066      0.031248
  H      -3.711897      1.062668     -1.241554
  H      -4.426404      2.631908      2.224359
  H      -4.304478      0.887643      3.598305
  H      -4.336798     -0.757221      5.242835
  H      -6.337685     -3.667653      5.127094
  H      -7.729047     -2.463284      6.336305
  H     -10.162280     -0.975509      3.752981
  H      -8.514502     -2.574957      0.830159
  H      -7.129450     -3.685334     -0.396543
  H       0.051092     -5.887540      6.685836
  H       0.992368     -5.434549     10.183741
  H      -2.424029     -4.117444     11.364080
  H      -3.729074     -4.322506      9.519722
  H      -5.310190     -5.011993      7.733540
  N      -1.599566     -3.400179      4.548906
  N      -0.588115     -2.852280      4.797514
  H       0.281909     -3.434370      5.013119
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.700339711894
  N      -2.966198     -3.349423      2.464866
  C      -2.351274     -4.138739      1.386849
  C      -1.812103     -5.446918      1.923823
  N      -2.828631     -6.091938      2.806749
  C      -3.970081     -6.623358      1.972797
  C      -5.299782     -6.260402      2.613815
  N      -5.219154     -4.911734      3.185335
  Mo     -3.511765     -4.443018      4.157886
  N      -2.258922     -5.627428      5.381867
  C      -1.427184     -6.658306      4.749655
  C      -2.230868     -7.209775      3.595040
  H      -1.229451     -7.459961      5.476025
  H      -0.448923     -6.261443      4.422894
  H      -3.064341     -7.798602      4.002582
  H      -1.636425     -7.851120      2.925429
  H      -6.101854     -6.336471      1.867711
  H      -5.544242     -6.956235      3.436404
  H      -3.918403     -6.165658      0.981798
  H      -3.863592     -7.712126      1.869161
  H      -1.514538     -3.574366      0.945406
  H      -3.094332     -4.319629      0.592920
  H      -0.903697     -5.282221      2.516772
  H      -1.566293     -6.122955      1.088540
  C      -3.312047     -2.069204      2.164329
  C      -3.195710     -1.579572      0.833985
  C      -3.468202     -0.270995      0.479973
  C      -3.388930      0.054378     -0.984381
  O      -2.916372     -0.733086     -1.791683
  C      -3.863805      0.675071      1.479726
  C      -4.090989      2.117049      1.255672
  O      -3.854258      2.731936      0.226030
  C      -4.026477      0.215804      2.776123
  C      -3.796002     -1.128493      3.153148
  C      -4.072433     -1.477232      4.488161
  O      -4.033852     -2.681224      4.929387
  C      -6.286690     -4.031790      3.037911
  C      -6.802785     -3.391953      4.182321
  C      -7.860447     -2.483318      4.132812
  C      -8.213390     -1.865621      5.440428
  O      -8.875121     -0.854403      5.595864
  C      -8.491505     -2.195063      2.896280
  C      -9.677382     -1.303367      2.737594
  O     -10.111005     -0.998360      1.635142
  C      -7.988070     -2.826257      1.758207
  C      -6.898793     -3.707703      1.780490
  C      -6.389453     -4.075187      0.448015
  O      -5.336407     -4.654152      0.201323
  C      -2.065344     -5.380538      6.708436
  C      -0.798213     -5.595885      7.304334
  C      -0.543543     -5.271583      8.628432
  C       0.858399     -5.523132      9.115663
  O       1.784931     -5.667076      8.333166
  C      -1.589666     -4.775900      9.466005
  C      -1.408833     -4.348974     10.869589
  O      -0.333949     -4.178809     11.424828
  C      -2.864598     -4.654099      8.925597
  C      -3.124550     -4.921781      7.569648
  C      -4.451569     -4.948388      7.071649
  O      -4.727104     -5.070587      5.842854
  H      -2.915575     -2.244229      0.018056
  H      -3.800833      1.033383     -1.295465
  H      -4.500725      2.643545      2.154584
  H      -4.354953      0.917476      3.549598
  H      -4.361622     -0.707300      5.214033
  H      -6.374763     -3.643688      5.151107
  H      -7.772422     -2.404752      6.317775
  H     -10.156314     -0.942978      3.669414
  H      -8.460555     -2.590283      0.799579
  H      -7.048115     -3.731648     -0.384245
  H       0.035191     -5.983666      6.716736
  H       0.998227     -5.590333     10.211466
  H      -2.371214     -4.162420     11.408477
  H      -3.688833     -4.324379      9.565989
  H      -5.294336     -4.953411      7.783168
  N      -1.546627     -3.393247      4.574287
  N      -0.518900     -2.872393      4.836726
  H       0.354715     -3.452627      5.048251
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.703968355305
  N      -2.958784     -3.329792      2.442646
  C      -2.334279     -4.120569      1.374133
  C      -1.789528     -5.417428      1.921138
  N      -2.809030     -6.063016      2.795776
  C      -3.946178     -6.592222      1.958749
  C      -5.273660     -6.246518      2.605934
  N      -5.209163     -4.905177      3.190906
  Mo     -3.498540     -4.417991      4.152582
  N      -2.276893     -5.625849      5.397917
  C      -1.419629     -6.621266      4.747273
  C      -2.208615     -7.176960      3.584180
  H      -1.201694     -7.431989      5.457740
  H      -0.452055     -6.193112      4.430898
  H      -3.038192     -7.780140      3.977763
  H      -1.599807     -7.806985      2.916903
  H      -6.077459     -6.326359      1.862603
  H      -5.508921     -6.952131      3.422841
  H      -3.898038     -6.124402      0.973124
  H      -3.830365     -7.678801      1.844694
  H      -1.500680     -3.554444      0.929592
  H      -3.072527     -4.311863      0.577719
  H      -0.888684     -5.245576      2.522926
  H      -1.530557     -6.096752      1.092247
  C      -3.305355     -2.055607      2.122357
  C      -3.172637     -1.577667      0.787431
  C      -3.445667     -0.274520      0.416613
  C      -3.346654      0.038069     -1.049209
  O      -2.845993     -0.745414     -1.840865
  C      -3.863601      0.679246      1.398485
  C      -4.091848      2.116932      1.153034
  O      -3.840207      2.719316      0.120996
  C      -4.042674      0.232466      2.696316
  C      -3.806878     -1.105732      3.089708
  C      -4.094295     -1.442566      4.423901
  O      -4.046392     -2.634125      4.883695
  C      -6.289848     -4.041085      3.064991
  C      -6.804432     -3.423410      4.222520
  C      -7.871111     -2.525550      4.193542
  C      -8.216869     -1.922363      5.509127
  O      -8.889770     -0.922350      5.679813
  C      -8.514524     -2.226819      2.966422
  C      -9.709767     -1.345845      2.829995
  O     -10.153884     -1.025876      1.737340
  C      -8.013060     -2.834918      1.816096
  C      -6.913556     -3.703862      1.816936
  C      -6.406457     -4.037944      0.475808
  O      -5.343008     -4.586026      0.211465
  C      -2.088472     -5.395271      6.724561
  C      -0.831720     -5.647924      7.332673
  C      -0.576358     -5.330630      8.656909
  C       0.813170     -5.624168      9.153996
  O       1.743101     -5.784432      8.380890
  C      -1.612006     -4.804521      9.487648
  C      -1.423152     -4.377461     10.888634
  O      -0.346298     -4.238707     11.446663
  C      -2.877397     -4.644228      8.937204
  C      -3.135913     -4.901860      7.579051
  C      -4.460469     -4.886827      7.075712
  O      -4.738676     -5.002576      5.849189
  H      -2.878042     -2.248366     -0.016960
  H      -3.757423      1.012847     -1.373259
  H      -4.520403      2.652324      2.036636
  H      -4.385828      0.939259      3.457223
  H      -4.397146     -0.665513      5.137429
  H      -6.364931     -3.683575      5.182836
  H      -7.762108     -2.463548      6.376883
  H     -10.184428     -1.005022      3.770772
  H      -8.492555     -2.587938      0.864826
  H      -7.067008     -3.673750     -0.345140
  H      -0.005355     -6.057223      6.751951
  H       0.940083     -5.704150     10.250147
  H      -2.380212     -4.160015     11.423686
  H      -3.695593     -4.289416      9.570256
  H      -5.305657     -4.861974      7.783937
  N      -1.512865     -3.387272      4.583002
  N      -0.476392     -2.894718      4.866848
  H       0.377948     -3.492626      5.079910
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.706712513274
  N      -2.946285     -3.308362      2.426016
  C      -2.309638     -4.096231      1.364021
  C      -1.762167     -5.384365      1.920449
  N      -2.787326     -6.027100      2.787276
  C      -3.920474     -6.553380      1.948225
  C      -5.245518     -6.227165      2.606514
  N      -5.192825     -4.894397      3.207357
  Mo     -3.480331     -4.388101      4.150410
  N      -2.296251     -5.624848      5.412584
  C      -1.417320     -6.588034      4.746468
  C      -2.189204     -7.142019      3.573888
  H      -1.181722     -7.410116      5.438038
  H      -0.459640     -6.131848      4.441597
  H      -3.016250     -7.757929      3.952124
  H      -1.565704     -7.761677      2.910477
  H      -6.053709     -6.308781      1.868255
  H      -5.469447     -6.944552      3.416480
  H      -3.879587     -6.074384      0.968472
  H      -3.796212     -7.637478      1.820759
  H      -1.477873     -3.528681      0.918438
  H      -3.041713     -4.294330      0.564277
  H      -0.868856     -5.205369      2.530630
  H      -1.490171     -6.067488      1.098725
  C      -3.294559     -2.040199      2.087742
  C      -3.153712     -1.572261      0.748670
  C      -3.432721     -0.275569      0.363178
  C      -3.324765      0.021670     -1.104179
  O      -2.823150     -0.768655     -1.886717
  C      -3.869120      0.685583      1.329992
  C      -4.102992      2.118267      1.064820
  O      -3.838424      2.712068      0.032103
  C      -4.057800      0.249779      2.629276
  C      -3.813164     -1.082209      3.036617
  C      -4.111958     -1.410860      4.370113
  O      -4.054376     -2.591210      4.844772
  C      -6.286394     -4.044336      3.095913
  C      -6.804450     -3.438076      4.258674
  C      -7.880981     -2.553028      4.239331
  C      -8.226154     -1.954543      5.556251
  O      -8.907119     -0.961969      5.732769
  C      -8.533516     -2.255711      3.016616
  C      -9.739323     -1.389998      2.890093
  O     -10.195014     -1.068797      1.803421
  C      -8.029572     -2.849981      1.861523
  C      -6.919158     -3.704525      1.852301
  C      -6.410005     -4.018038      0.507805
  O      -5.348709     -4.564080      0.236073
  C      -2.107208     -5.411488      6.737748
  C      -0.864925     -5.711974      7.359080
  C      -0.606228     -5.403194      8.683300
  C       0.766431     -5.749167      9.188975
  O       1.698481     -5.937721      8.426307
  C      -1.626144     -4.837922      9.508600
  C      -1.424396     -4.412830     10.906479
  O      -0.345005     -4.310626     11.466404
  C      -2.878913     -4.630278      8.948549
  C      -3.137486     -4.876298      7.588099
  C      -4.458014     -4.812332      7.081949
  O      -4.742965     -4.922275      5.858603
  H      -2.848950     -2.247048     -0.047492
  H      -3.758996      0.981191     -1.442504
  H      -4.543753      2.661045      1.937232
  H      -4.414951      0.959444      3.379982
  H      -4.435061     -0.627888      5.069362
  H      -6.356383     -3.696583      5.214507
  H      -7.754016     -2.486585      6.419774
  H     -10.216126     -1.066183      3.835587
  H      -8.514500     -2.601904      0.913953
  H      -7.084536     -3.668713     -0.307722
  H      -0.048840     -6.149806      6.786190
  H       0.876530     -5.849748     10.285262
  H      -2.372910     -4.153685     11.437275
  H      -3.687693     -4.244148      9.574286
  H      -5.301430     -4.753191      7.790717
  N      -1.490919     -3.375755      4.587799
  N      -0.449614     -2.903893      4.887788
  H       0.380009     -3.521404      5.106191
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.709097507531
  N      -2.938247     -3.291614      2.415067
  C      -2.291860     -4.076413      1.355650
  C      -1.743932     -5.359466      1.919856
  N      -2.774645     -5.994850      2.784114
  C      -3.907038     -6.518595      1.947233
  C      -5.227709     -6.209738      2.621636
  N      -5.179564     -4.883725      3.236837
  Mo     -3.464308     -4.359734      4.153264
  N      -2.316640     -5.625617      5.425362
  C      -1.421980     -6.563738      4.746536
  C      -2.180245     -7.113534      3.568064
  H      -1.169152     -7.396468      5.419051
  H      -0.473628     -6.084075      4.449391
  H      -3.005962     -7.738082      3.934587
  H      -1.545750     -7.726450      2.908567
  H      -6.043304     -6.292283      1.891639
  H      -5.438614     -6.937748      3.425993
  H      -3.878055     -6.029515      0.972613
  H      -3.776894     -7.600498      1.805966
  H      -1.461514     -3.508730      0.907909
  H      -3.020398     -4.278116      0.554184
  H      -0.855508     -5.173745      2.534735
  H      -1.463203     -6.048101      1.105548
  C      -3.287236     -2.027470      2.060890
  C      -3.137940     -1.566637      0.719348
  C      -3.420152     -0.274562      0.322153
  C      -3.303012      0.010338     -1.146083
  O      -2.759669     -0.765001     -1.915564
  C      -3.872489      0.692978      1.276327
  C      -4.107774      2.122090      0.995244
  O      -3.834856      2.708545     -0.039387
  C      -4.072016      0.265223      2.576034
  C      -3.820677     -1.061625      2.994111
  C      -4.129091     -1.384474      4.327444
  O      -4.060131     -2.556693      4.813462
  C      -6.287102     -4.045870      3.130327
  C      -6.821083     -3.445257      4.289700
  C      -7.910871     -2.577373      4.266851
  C      -8.267901     -1.978729      5.579925
  O      -8.971909     -1.001944      5.753976
  C      -8.565187     -2.291514      3.042074
  C      -9.785720     -1.448672      2.910995
  O     -10.241176     -1.126918      1.824313
  C      -8.045830     -2.875285      1.889503
  C      -6.921226     -3.710878      1.883867
  C      -6.399740     -4.006626      0.540051
  O      -5.316600     -4.507558      0.269086
  C      -2.117038     -5.425369      6.749069
  C      -0.888115     -5.772288      7.377504
  C      -0.619786     -5.472312      8.701131
  C       0.735074     -5.874131      9.209478
  O       1.669045     -6.081481      8.454144
  C      -1.617628     -4.865914      9.526304
  C      -1.395298     -4.442907     10.920253
  O      -0.311517     -4.382845     11.478423
  C      -2.858701     -4.610709      8.962660
  C      -3.123486     -4.847312      7.601610
  C      -4.440012     -4.730072      7.098867
  O      -4.738292     -4.834275      5.879322
  H      -2.823778     -2.243431     -0.071489
  H      -3.724710      0.973630     -1.490763
  H      -4.568214      2.669176      1.855148
  H      -4.441118      0.976722      3.319315
  H      -4.471991     -0.596534      5.012685
  H      -6.372841     -3.694834      5.246884
  H      -7.792021     -2.503070      6.446625
  H     -10.269911     -1.133407      3.855998
  H      -8.529853     -2.633085      0.939728
  H      -7.066028     -3.640620     -0.275275
  H      -0.085630     -6.240334      6.809530
  H       0.833385     -5.987045     10.306159
  H      -2.331742     -4.146892     11.453749
  H      -3.653904     -4.191158      9.584570
  H      -5.275222     -4.629799      7.813678
  N      -1.485653     -3.372586      4.588764
  N      -0.438768     -2.917637      4.899499
  H       0.367418     -3.559008      5.118896
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.711655092814
  N      -2.924642     -3.273423      2.406162
  C      -2.265992     -4.055680      1.349386
  C      -1.723601     -5.338183      1.920361
  N      -2.763678     -5.962582      2.781184
  C      -3.896063     -6.480717      1.943798
  C      -5.213011     -6.186620      2.633128
  N      -5.164776     -4.866717      3.265010
  Mo     -3.447824     -4.328875      4.155460
  N      -2.338190     -5.624417      5.434527
  C      -1.432077     -6.546087      4.747705
  C      -2.177916     -7.088447      3.562895
  H      -1.166469     -7.388233      5.403192
  H      -0.490354     -6.048524      4.458289
  H      -3.006366     -7.716427      3.917336
  H      -1.535436     -7.698140      2.907965
  H      -6.035872     -6.266952      1.911071
  H      -5.413118     -6.925454      3.430583
  H      -3.877550     -5.980082      0.975086
  H      -3.763105     -7.560431      1.786924
  H      -1.434086     -3.488508      0.904254
  H      -2.989827     -4.257002      0.543830
  H      -0.840124     -5.148676      2.541242
  H      -1.436039     -6.032928      1.113729
  C      -3.272456     -2.011253      2.037387
  C      -3.108759     -1.555420      0.695454
  C      -3.389809     -0.265805      0.287903
  C      -3.253024      0.012260     -1.179567
  O      -2.710859     -0.770859     -1.943194
  C      -3.860535      0.706306      1.229378
  C      -4.093799      2.132924      0.935416
  O      -3.800059      2.715718     -0.096287
  C      -4.076609      0.283978      2.528093
  C      -3.822590     -1.038746      2.955171
  C      -4.143502     -1.357490      4.287194
  O      -4.062916     -2.525151      4.781470
  C      -6.289351     -4.042743      3.161927
  C      -6.842250     -3.450217      4.316423
  C      -7.950504     -2.605774      4.290529
  C      -8.322671     -2.011388      5.601230
  O      -9.047164     -1.048634      5.773112
  C      -8.608856     -2.335663      3.064527
  C      -9.849665     -1.523716      2.929007
  O     -10.311198     -1.213138      1.840965
  C      -8.070434     -2.906509      1.914449
  C      -6.926604     -3.715434      1.912497
  C      -6.394707     -3.987273      0.566643
  O      -5.302080     -4.465485      0.291436
  C      -2.124245     -5.433237      6.758974
  C      -0.908292     -5.822124      7.391062
  C      -0.629158     -5.532315      8.714832
  C       0.706976     -5.988621      9.224218
  O       1.637874     -6.225164      8.472753
  C      -1.602367     -4.887624      9.541986
  C      -1.358144     -4.469490     10.932983
  O      -0.269347     -4.447393     11.485893
  C      -2.831777     -4.586317      8.976839
  C      -3.104345     -4.814797      7.616014
  C      -4.415206     -4.640340      7.117830
  O      -4.727067     -4.736596      5.901212
  H      -2.781723     -2.232346     -0.090658
  H      -3.702116      0.958511     -1.538444
  H      -4.569039      2.684504      1.785177
  H      -4.458597      0.996499      3.264601
  H      -4.506015     -0.566388      4.959030
  H      -6.393086     -3.687796      5.275912
  H      -7.829783     -2.518587      6.469538
  H     -10.348713     -1.227565      3.872973
  H      -8.555383     -2.673795      0.962139
  H      -7.075903     -3.643681     -0.246810
  H      -0.119950     -6.318509      6.827054
  H       0.791136     -6.125940     10.319888
  H      -2.280016     -4.134783     11.469912
  H      -3.611764     -4.134065      9.596060
  H      -5.238307     -4.493275      7.839499
  N      -1.497494     -3.379662      4.592721
  N      -0.444984     -2.940946      4.915334
  H       0.339481     -3.609814      5.138112
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.714471141791
  N      -2.907206     -3.253310      2.397323
  C      -2.235740     -4.035865      1.345210
  C      -1.702667     -5.320016      1.922552
  N      -2.753189     -5.931035      2.780384
  C      -3.887488     -6.439239      1.939315
  C      -5.201718     -6.156895      2.640039
  N      -5.150499     -4.842453      3.290753
  Mo     -3.430571     -4.293448      4.159220
  N      -2.358346     -5.621326      5.444406
  C      -1.447992     -6.539208      4.754487
  C      -2.183084     -7.068228      3.560657
  H      -1.179887     -7.389136      5.398329
  H      -0.507014     -6.034078      4.473708
  H      -3.020381     -7.692086      3.901917
  H      -1.538031     -7.679076      2.909341
  H      -6.030473     -6.230696      1.923961
  H      -5.395007     -6.906451      3.429021
  H      -3.875295     -5.924873      0.977501
  H      -3.754534     -7.516666      1.765724
  H      -1.399998     -3.469433      0.906798
  H      -2.953990     -4.235112      0.534419
  H      -0.823069     -5.130194      2.549277
  H      -1.412497     -6.021318      1.122954
  C      -3.253401     -1.992885      2.016462
  C      -3.076207     -1.545601      0.673909
  C      -3.357703     -0.259477      0.253880
  C      -3.206999      0.007280     -1.214581
  O      -2.637335     -0.772249     -1.963470
  C      -3.844059      0.718406      1.181747
  C      -4.076768      2.142288      0.874654
  O      -3.764832      2.719144     -0.156262
  C      -4.075620      0.303914      2.480852
  C      -3.819744     -1.014256      2.919406
  C      -4.154543     -1.326618      4.249693
  O      -4.063332     -2.492175      4.751552
  C      -6.293088     -4.034356      3.189523
  C      -6.864766     -3.454917      4.339388
  C      -7.994957     -2.638133      4.311647
  C      -8.384118     -2.054273      5.622739
  O      -9.136479     -1.111864      5.793574
  C      -8.658017     -2.384429      3.085578
  C      -9.922338     -1.608418      2.947185
  O     -10.385874     -1.306847      1.856574
  C      -8.097727     -2.938111      1.936502
  C      -6.932335     -3.715749      1.937801
  C      -6.391222     -3.959076      0.588096
  O      -5.288665     -4.411791      0.306338
  C      -2.128635     -5.436076      6.770402
  C      -0.925237     -5.865038      7.400753
  C      -0.633895     -5.587309      8.725007
  C       0.684080     -6.096114      9.232959
  O       1.610578     -6.352955      8.481233
  C      -1.580103     -4.908287      9.556661
  C      -1.313190     -4.498956     10.946063
  O      -0.218954     -4.516574     11.490631
  C      -2.798556     -4.561671      8.993672
  C      -3.080915     -4.780941      7.633334
  C      -4.384433     -4.547850      7.141617
  O      -4.708339     -4.634574      5.927022
  H      -2.738128     -2.224339     -0.106673
  H      -3.656111      0.948866     -1.586373
  H      -4.567605      2.698652      1.713074
  H      -4.470297      1.018992      3.209145
  H      -4.537196     -0.534585      4.908768
  H      -6.413411     -3.679800      5.301691
  H      -7.876753     -2.546746      6.491929
  H     -10.435598     -1.330924      3.889526
  H      -8.584184     -2.715848      0.981747
  H      -7.091112     -3.645924     -0.222391
  H      -0.152386     -6.387989      6.838672
  H       0.758673     -6.252524     10.327178
  H      -2.218153     -4.128883     11.489184
  H      -3.561197     -4.078811      9.612615
  H      -5.193164     -4.356116      7.869612
  N      -1.530735     -3.393350      4.599095
  N      -0.475292     -2.965114      4.930197
  H       0.295178     -3.653146      5.164484
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.717740619886
  N      -2.891203     -3.231181      2.387755
  C      -2.211253     -4.018808      1.341925
  C      -1.687164     -5.304794      1.925371
  N      -2.744258     -5.903139      2.783877
  C      -3.884342     -6.402265      1.941172
  C      -5.196395     -6.127985      2.650341
  N      -5.142224     -4.815132      3.314877
  Mo     -3.414901     -4.254745      4.166851
  N      -2.373568     -5.618166      5.457222
  C      -1.464690     -6.541537      4.766809
  C      -2.191935     -7.052954      3.563106
  H      -1.202476     -7.396627      5.405327
  H      -0.519744     -6.037773      4.493537
  H      -3.041553     -7.666820      3.892692
  H      -1.550409     -7.667704      2.912248
  H      -6.029681     -6.195949      1.939100
  H      -5.384760     -6.884363      3.433673
  H      -3.876486     -5.876528      0.984987
  H      -3.751924     -7.477891      1.755128
  H      -1.371476     -3.453507      0.910121
  H      -2.925860     -4.216838      0.527806
  H      -0.808831     -5.116715      2.555281
  H      -1.399543     -6.012435      1.131025
  C      -3.234420     -1.971442      2.000291
  C      -3.041252     -1.531786      0.657820
  C      -3.319191     -0.247286      0.227866
  C      -3.148898      0.014145     -1.240955
  O      -2.573076     -0.774308     -1.977559
  C      -3.819501      0.734378      1.143864
  C      -4.049027      2.157035      0.828500
  O      -3.719759      2.727671     -0.202022
  C      -4.068010      0.326583      2.442768
  C      -3.813900     -0.988410      2.892270
  C      -4.163576     -1.292201      4.219709
  O      -4.063353     -2.457501      4.728951
  C      -6.302638     -4.025475      3.209500
  C      -6.889765     -3.456401      4.352872
  C      -8.042137     -2.667522      4.319610
  C      -8.446894     -2.090729      5.630396
  O      -9.226535     -1.168302      5.794780
  C      -8.709357     -2.435154      3.093161
  C      -9.996180     -1.694516      2.949093
  O     -10.459789     -1.410595      1.852898
  C      -8.128262     -2.977115      1.946564
  C      -6.942927     -3.724574      1.954942
  C      -6.397070     -3.952142      0.601806
  O      -5.276775     -4.358494      0.315771
  C      -2.128439     -5.436748      6.785194
  C      -0.934873     -5.900673      7.407019
  C      -0.629410     -5.635109      8.731332
  C       0.674665     -6.188759      9.233458
  O       1.590605     -6.465036      8.473996
  C      -1.548123     -4.928523      9.570182
  C      -1.258299     -4.528984     10.958557
  O      -0.158257     -4.585033     11.491224
  C      -2.758419     -4.541564      9.014479
  C      -3.053517     -4.751268      7.655060
  C      -4.349688     -4.464738      7.173004
  O      -4.683088     -4.540730      5.959452
  H      -2.692223     -2.211828     -0.117318
  H      -3.613233      0.941513     -1.629344
  H      -4.555642      2.716936      1.655431
  H      -4.473546      1.044937      3.162829
  H      -4.563478     -0.501782      4.869258
  H      -6.435570     -3.664195      5.319076
  H      -7.926875     -2.565286      6.502362
  H     -10.524172     -1.431232      3.887387
  H      -8.616666     -2.770613      0.988649
  H      -7.102454     -3.644271     -0.206278
  H      -0.177666     -6.445625      6.843880
  H       0.745515     -6.365095     10.324949
  H      -2.145691     -4.131705     11.511554
  H      -3.502459     -4.032951      9.636600
  H      -5.144023     -4.236241      7.906315
  N      -1.592172     -3.414484      4.606586
  N      -0.536758     -2.984813      4.937745
  H       0.237055     -3.672374      5.185148
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.721113210877
  N      -2.873736     -3.206625      2.373436
  C      -2.186483     -4.004419      1.340310
  C      -1.670854     -5.289915      1.932373
  N      -2.733073     -5.879129      2.789374
  C      -3.879543     -6.367189      1.943164
  C      -5.190845     -6.098832      2.653844
  N      -5.140706     -4.786838      3.328619
  Mo     -3.398015     -4.215654      4.176426
  N      -2.383458     -5.620518      5.477020
  C      -1.478966     -6.549891      4.784238
  C      -2.200896     -7.040733      3.567835
  H      -1.229468     -7.409515      5.420673
  H      -0.526749     -6.053328      4.520047
  H      -3.064149     -7.642067      3.885232
  H      -1.566101     -7.659304      2.914512
  H      -6.024157     -6.162838      1.942812
  H      -5.377744     -6.859726      3.432917
  H      -3.870320     -5.831045      0.992485
  H      -3.746584     -7.441084      1.747770
  H      -1.342032     -3.440822      0.915547
  H      -2.895462     -4.205663      0.522112
  H      -0.794032     -5.106087      2.566591
  H      -1.386187     -6.002293      1.141507
  C      -3.217339     -1.951139      1.981397
  C      -3.011391     -1.522095      0.636685
  C      -3.291294     -0.242367      0.194783
  C      -3.108815      0.010066     -1.276570
  O      -2.500490     -0.772836     -1.992617
  C      -3.805721      0.742939      1.097695
  C      -4.038036      2.162606      0.771245
  O      -3.693531      2.724037     -0.260039
  C      -4.067631      0.345004      2.397309
  C      -3.811669     -0.965559      2.862083
  C      -4.175744     -1.255542      4.185885
  O      -4.068109     -2.416441      4.708948
  C      -6.311613     -4.012820      3.219310
  C      -6.906421     -3.462513      4.364226
  C      -8.077221     -2.697203      4.332272
  C      -8.493985     -2.137688      5.648006
  O      -9.295319     -1.233561      5.812176
  C      -8.747868     -2.473406      3.107813
  C     -10.052789     -1.761060      2.965993
  O     -10.513307     -1.481464      1.867323
  C      -8.151353     -2.995498      1.957651
  C      -6.949573     -3.717145      1.965371
  C      -6.395435     -3.916874      0.609220
  O      -5.268179     -4.301927      0.320056
  C      -2.129415     -5.441386      6.805111
  C      -0.943330     -5.934247      7.417404
  C      -0.626787     -5.680265      8.741399
  C       0.666867     -6.269663      9.237496
  O       1.573443     -6.553142      8.469046
  C      -1.522697     -4.954214      9.586087
  C      -1.215510     -4.563895     10.974015
  O      -0.111078     -4.648511     11.494730
  C      -2.726261     -4.534318      9.038354
  C      -3.032827     -4.733418      7.679143
  C      -4.321452     -4.402768      7.205444
  O      -4.658438     -4.465598      5.992245
  H      -2.652084     -2.205762     -0.130069
  H      -3.565088      0.935009     -1.678588
  H      -4.557031      2.727521      1.586302
  H      -4.485039      1.068059      3.105842
  H      -4.592377     -0.467499      4.826676
  H      -6.448601     -3.664924      5.330942
  H      -7.964288     -2.602967      6.518379
  H     -10.591237     -1.514640      3.902400
  H      -8.641213     -2.793410      0.999671
  H      -7.113847     -3.637990     -0.197591
  H      -0.199646     -6.495041      6.852390
  H       0.738626     -6.459635     10.326102
  H      -2.087214     -4.144177     11.534441
  H      -3.453312     -4.006904      9.664890
  H      -5.106270     -4.147378      7.939594
  N      -1.658561     -3.437268      4.617377
  N      -0.606306     -2.992226      4.939623
  H       0.189494     -3.647610      5.196996
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.724584966924
  N      -2.860714     -3.181703      2.358429
  C      -2.159390     -3.988108      1.344796
  C      -1.653011     -5.271425      1.947142
  N      -2.722685     -5.857470      2.796086
  C      -3.872101     -6.331674      1.942866
  C      -5.183554     -6.075158      2.651436
  N      -5.148016     -4.768466      3.335890
  Mo     -3.382384     -4.184029      4.189165
  N      -2.391655     -5.634525      5.504752
  C      -1.490220     -6.557939      4.801302
  C      -2.209309     -7.028637      3.571216
  H      -1.250274     -7.425357      5.430299
  H      -0.532961     -6.064709      4.547970
  H      -3.082585     -7.622011      3.875217
  H      -1.578580     -7.646947      2.914033
  H      -6.013087     -6.137959      1.935856
  H      -5.369305     -6.842937      3.424287
  H      -3.859331     -5.781935      1.000233
  H      -3.734342     -7.402387      1.734494
  H      -1.309048     -3.425063      0.930933
  H      -2.854995     -4.196403      0.517087
  H      -0.780915     -5.093463      2.589884
  H      -1.365903     -5.985542      1.158447
  C      -3.208469     -1.935277      1.960888
  C      -2.986745     -1.514164      0.613603
  C      -3.273523     -0.242330      0.159472
  C      -3.072733      0.001357     -1.313131
  O      -2.442132     -0.780324     -2.008167
  C      -3.811954      0.743859      1.046630
  C      -4.052119      2.158724      0.706343
  O      -3.694211      2.711774     -0.324227
  C      -4.090521      0.353979      2.344350
  C      -3.826765     -0.950753      2.826080
  C      -4.208723     -1.227178      4.144466
  O      -4.093398     -2.375063      4.690347
  C      -6.317903     -4.002247      3.222853
  C      -6.910393     -3.464420      4.374446
  C      -8.090758     -2.712378      4.346275
  C      -8.510987     -2.162719      5.665385
  O      -9.326114     -1.272002      5.830503
  C      -8.766445     -2.492197      3.124554
  C     -10.081423     -1.796148      2.989502
  O     -10.543907     -1.516494      1.892582
  C      -8.166947     -3.000370      1.969177
  C      -6.956613     -3.708345      1.971884
  C      -6.398900     -3.897038      0.615832
  O      -5.262403     -4.252415      0.327856
  C      -2.131803     -5.455290      6.827865
  C      -0.950623     -5.971709      7.434088
  C      -0.626366     -5.728232      8.756905
  C       0.658396     -6.345340      9.248005
  O       1.558064     -6.632455      8.474266
  C      -1.504991     -4.988639      9.605651
  C      -1.184675     -4.606638     10.992471
  O      -0.079756     -4.717236     11.506199
  C      -2.701783     -4.542740      9.064267
  C      -3.018149     -4.730359      7.704791
  C      -4.298936     -4.362311      7.237971
  O      -4.639289     -4.409170      6.026901
  H      -2.610485     -2.200948     -0.140929
  H      -3.544295      0.909077     -1.734438
  H      -4.594615      2.724860      1.503736
  H      -4.526717      1.079233      3.038172
  H      -4.648213     -0.441059      4.772563
  H      -6.445657     -3.665815      5.338046
  H      -7.977000     -2.624221      6.533779
  H     -10.622741     -1.562708      3.926924
  H      -8.661232     -2.799530      1.013978
  H      -7.114766     -3.611929     -0.190339
  H      -0.218629     -6.543596      6.866723
  H       0.726819     -6.553174     10.332937
  H      -2.044812     -4.173646     11.559254
  H      -3.413967     -4.001899      9.695275
  H      -5.076555     -4.085280      7.971445
  N      -1.693753     -3.447177      4.636895
  N      -0.647462     -2.975599      4.944421
  H       0.178568     -3.574727      5.193770
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.710497056502
  N      -2.857628     -3.166553      2.347302
  C      -2.134849     -3.977774      1.359400
  C      -1.640737     -5.258232      1.974281
  N      -2.721834     -5.845164      2.807205
  C      -3.866294     -6.302704      1.940951
  C      -5.181078     -6.061461      2.639930
  N      -5.169736     -4.765437      3.330827
  Mo     -3.377030     -4.168734      4.204030
  N      -2.398546     -5.660083      5.534124
  C      -1.503771     -6.569932      4.814700
  C      -2.225288     -7.022988      3.576348
  H      -1.270690     -7.447807      5.432374
  H      -0.543541     -6.079595      4.569541
  H      -3.103937     -7.612735      3.869889
  H      -1.595858     -7.639102      2.915899
  H      -6.000827     -6.126750      1.913000
  H      -5.368854     -6.837083      3.405341
  H      -3.845898     -5.737187      1.008581
  H      -3.720680     -7.368934      1.716384
  H      -1.275792     -3.415519      0.962247
  H      -2.807397     -4.194497      0.514953
  H      -0.777136     -5.087279      2.629649
  H      -1.345190     -5.971437      1.187159
  C      -3.210656     -1.932739      1.941121
  C      -2.970233     -1.514236      0.591838
  C      -3.266328     -0.252036      0.126759
  C      -3.044656     -0.014900     -1.344869
  O      -2.376637     -0.779662     -2.018364
  C      -3.834952      0.732087      0.997535
  C      -4.084706      2.140304      0.640219
  O      -3.707957      2.688593     -0.384022
  C      -4.131773      0.346695      2.290383
  C      -3.857604     -0.951847      2.787963
  C      -4.257646     -1.216784      4.101105
  O      -4.140024     -2.343431      4.677602
  C      -6.325252     -3.995673      3.216626
  C      -6.912318     -3.472543      4.382218
  C      -8.092229     -2.722604      4.362786
  C      -8.515881     -2.188326      5.686087
  O      -9.328680     -1.299138      5.859219
  C      -8.768239     -2.488139      3.142712
  C     -10.083229     -1.792936      3.019024
  O     -10.548887     -1.495306      1.929977
  C      -8.173025     -2.977333      1.978892
  C      -6.962380     -3.684308      1.970434
  C      -6.391389     -3.855333      0.620467
  O      -5.250158     -4.198202      0.343254
  C      -2.133152     -5.475627      6.846523
  C      -0.950065     -6.001240      7.449902
  C      -0.621507     -5.764481      8.770730
  C       0.659574     -6.392121      9.257393
  O       1.561121     -6.669535      8.485601
  C      -1.493462     -5.022096      9.622015
  C      -1.165765     -4.646133     11.006998
  O      -0.061304     -4.762899     11.516952
  C      -2.686901     -4.565293      9.084929
  C      -3.011137     -4.744332      7.725694
  C      -4.287227     -4.353784      7.263664
  O      -4.633053     -4.382757      6.056729
  H      -2.572245     -2.203289     -0.147634
  H      -3.525108      0.881028     -1.780148
  H      -4.648249      2.707454      1.420606
  H      -4.590051      1.071136      2.968689
  H      -4.720857     -0.428773      4.711524
  H      -6.442898     -3.688082      5.338968
  H      -7.978967     -2.653529      6.549110
  H     -10.623161     -1.576847      3.960865
  H      -8.668725     -2.761668      1.028930
  H      -7.099484     -3.565530     -0.189994
  H      -0.225411     -6.575666      6.878011
  H       0.723586     -6.612868     10.339663
  H      -2.019542     -4.204633     11.575444
  H      -3.390086     -4.020298      9.720347
  H      -5.060500     -4.065889      7.997329
  N      -1.683767     -3.437398      4.665209
  N      -0.647842     -2.923612      4.949363
  H       0.209745     -3.450723      5.174423
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.729559647297
  N      -2.843547     -3.154257      2.340872
  C      -2.104072     -3.963854      1.366964
  C      -1.624232     -5.245163      1.992909
  N      -2.719208     -5.824196      2.813528
  C      -3.856370     -6.264774      1.936730
  C      -5.171845     -6.036870      2.635627
  N      -5.169922     -4.752560      3.333975
  Mo     -3.361372     -4.148639      4.212424
  N      -2.407309     -5.675413      5.546919
  C      -1.524622     -6.581458      4.817946
  C      -2.243471     -7.012883      3.574741
  H      -1.302331     -7.473759      5.419792
  H      -0.559133     -6.098162      4.582250
  H      -3.128748     -7.597678      3.856741
  H      -1.612955     -7.630338      2.916314
  H      -5.988581     -6.102882      1.904617
  H      -5.357846     -6.820816      3.393819
  H      -3.834269     -5.685161      1.013653
  H      -3.708888     -7.326922      1.694012
  H      -1.236765     -3.405298      0.982642
  H      -2.758855     -4.181018      0.509104
  H      -0.766603     -5.078604      2.656222
  H      -1.323222     -5.960856      1.209939
  C      -3.196800     -1.927312      1.923319
  C      -2.942431     -1.504792      0.574917
  C      -3.249445     -0.249751      0.102547
  C      -3.012986     -0.015811     -1.365693
  O      -2.324279     -0.767086     -2.031583
  C      -3.846068      0.731001      0.960883
  C      -4.106339      2.132423      0.588866
  O      -3.722406      2.680186     -0.431939
  C      -4.156305      0.344266      2.248014
  C      -3.870057     -0.948598      2.753668
  C      -4.285831     -1.211143      4.063111
  O      -4.165152     -2.321526      4.661619
  C      -6.322192     -3.984568      3.222989
  C      -6.917722     -3.475947      4.395860
  C      -8.106618     -2.744856      4.382861
  C      -8.545065     -2.227615      5.706547
  O      -9.376594     -1.358666      5.888259
  C      -8.785132     -2.509727      3.162362
  C     -10.109554     -1.836235      3.044733
  O     -10.586091     -1.530615      1.963188
  C      -8.184875     -2.976684      1.994485
  C      -6.965641     -3.666724      1.979106
  C      -6.382831     -3.819940      0.634259
  O      -5.233712     -4.139334      0.365471
  C      -2.128726     -5.488715      6.852399
  C      -0.963512     -6.049702      7.469163
  C      -0.628451     -5.809682      8.787912
  C       0.619631     -6.484896      9.287920
  O       1.521965     -6.802241      8.534022
  C      -1.472569     -5.023155      9.628272
  C      -1.128166     -4.644103     11.006132
  O      -0.030812     -4.797110     11.520677
  C      -2.650006     -4.537688      9.084702
  C      -2.983151     -4.723188      7.729002
  C      -4.251147     -4.300269      7.271964
  O      -4.612676     -4.322522      6.071381
  H      -2.525691     -2.191478     -0.156110
  H      -3.514381      0.865000     -1.809519
  H      -4.694647      2.695787      1.353742
  H      -4.635489      1.062822      2.917379
  H      -4.771004     -0.418766      4.652629
  H      -6.444384     -3.695520      5.348614
  H      -8.007184     -2.695831      6.567351
  H     -10.650861     -1.642292      3.990942
  H      -8.684640     -2.757593      1.047708
  H      -7.088699     -3.533466     -0.179438
  H      -0.271900     -6.707037      6.911369
  H       0.658978     -6.703075     10.372524
  H      -1.966089     -4.168829     11.571088
  H      -3.335634     -3.964594      9.713871
  H      -5.008457     -3.987782      8.012816
  N      -1.677493     -3.428405      4.678166
  N      -0.649742     -2.883221      4.944002
  H       0.219357     -3.386103      5.140650
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.731582399865
  N      -2.834111     -3.153510      2.347957
  C      -2.073086     -3.955187      1.380967
  C      -1.608607     -5.241814      2.012652
  N      -2.721370     -5.809713      2.819055
  C      -3.851183     -6.232729      1.928463
  C      -5.166883     -6.019600      2.633543
  N      -5.161644     -4.744667      3.345571
  Mo     -3.351643     -4.137296      4.220323
  N      -2.419616     -5.683660      5.548478
  C      -1.545050     -6.593187      4.817588
  C      -2.263851     -7.010292      3.573568
  H      -1.330701     -7.495960      5.407323
  H      -0.574579     -6.116256      4.588209
  H      -3.156066     -7.588248      3.848581
  H      -1.634309     -7.632403      2.918271
  H      -5.986280     -6.082290      1.904549
  H      -5.347895     -6.813982      3.382415
  H      -3.830618     -5.635267      1.016563
  H      -3.705631     -7.289843      1.661912
  H      -1.197571     -3.397280      1.014719
  H      -2.710150     -4.165675      0.508271
  H      -0.757566     -5.078505      2.685003
  H      -1.301555     -5.960675      1.235219
  C      -3.189305     -1.929064      1.920735
  C      -2.920020     -1.502950      0.577036
  C      -3.235880     -0.252406      0.097611
  C      -2.985219     -0.021622     -1.367125
  O      -2.275136     -0.761777     -2.025655
  C      -3.857984      0.724121      0.945476
  C      -4.125949      2.121186      0.564513
  O      -3.728742      2.673979     -0.449579
  C      -4.182529      0.333784      2.228220
  C      -3.886801     -0.954106      2.738551
  C      -4.315754     -1.220499      4.046118
  O      -4.188403     -2.326556      4.654981
  C      -6.318431     -3.978037      3.234976
  C      -6.923334     -3.469070      4.404322
  C      -8.116619     -2.747009      4.390843
  C      -8.561479     -2.229948      5.712178
  O      -9.396180     -1.363211      5.894970
  C      -8.795508     -2.517622      3.168293
  C     -10.124237     -1.854498      3.047157
  O     -10.604179     -1.549822      1.965730
  C      -8.189724     -2.981817      2.002448
  C      -6.966171     -3.662844      1.989363
  C      -6.378474     -3.810238      0.645477
  O      -5.224231     -4.116154      0.378923
  C      -2.126655     -5.497991      6.852618
  C      -0.967720     -6.068908      7.471406
  C      -0.626578     -5.830154      8.789190
  C       0.612753     -6.516417      9.288602
  O       1.514822     -6.848390      8.539154
  C      -1.460188     -5.031494      9.631497
  C      -1.103794     -4.653823     11.005947
  O      -0.005683     -4.818425     11.517517
  C      -2.631891     -4.533961      9.086921
  C      -2.967170     -4.718449      7.732265
  C      -4.226523     -4.269372      7.276412
  O      -4.597246     -4.278117      6.076788
  H      -2.484178     -2.185205     -0.148523
  H      -3.505684      0.844102     -1.820560
  H      -4.732459      2.680164      1.319874
  H      -4.680418      1.045858      2.892135
  H      -4.821427     -0.426711      4.616899
  H      -6.448415     -3.682193      5.358454
  H      -8.016999     -2.691203      6.574028
  H     -10.668737     -1.666882      3.993618
  H      -8.689872     -2.765955      1.054142
  H      -7.086196     -3.530133     -0.169928
  H      -0.282123     -6.719707      6.915223
  H       0.640182     -6.744760     10.372488
  H      -1.932803     -4.163792     11.573109
  H      -3.310366     -3.948607      9.714033
  H      -4.970254     -3.941988      8.025335
  N      -1.694173     -3.427309      4.685296
  N      -0.672820     -2.866438      4.945341
  H       0.208999     -3.383795      5.086871
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.733292407641
  N      -2.830209     -3.156957      2.358173
  C      -2.044468     -3.951182      1.403236
  C      -1.598913     -5.243437      2.039033
  N      -2.729644     -5.803435      2.827523
  C      -3.849848     -6.207904      1.917589
  C      -5.171403     -6.008959      2.621584
  N      -5.170767     -4.740036      3.344311
  Mo     -3.355687     -4.133335      4.226853
  N      -2.433260     -5.689363      5.549817
  C      -1.568113     -6.609117      4.820987
  C      -2.290438     -7.015225      3.578319
  H      -1.364873     -7.517056      5.408677
  H      -0.590601     -6.144233      4.594262
  H      -3.190787     -7.582301      3.850543
  H      -1.666451     -7.644864      2.924543
  H      -5.989020     -6.072648      1.890260
  H      -5.349088     -6.812618      3.361605
  H      -3.827008     -5.591030      1.018243
  H      -3.704049     -7.259038      1.626682
  H      -1.157611     -3.394018      1.063290
  H      -2.656999     -4.152372      0.510269
  H      -0.755831     -5.085638      2.722478
  H      -1.285088     -5.964029      1.266066
  C      -3.182323     -1.934161      1.921428
  C      -2.889900     -1.507204      0.584407
  C      -3.205015     -0.258660      0.097180
  C      -2.932545     -0.029740     -1.362886
  O      -2.200662     -0.761754     -2.009150
  C      -3.849016      0.715464      0.933348
  C      -4.115425      2.110349      0.545038
  O      -3.706156      2.663087     -0.465509
  C      -4.191703      0.323918      2.211834
  C      -3.895300     -0.960603      2.727516
  C      -4.333616     -1.225048      4.033389
  O      -4.211376     -2.328265      4.654092
  C      -6.327896     -3.973122      3.237289
  C      -6.939864     -3.476264      4.408599
  C      -8.136862     -2.762184      4.402554
  C      -8.584585     -2.259728      5.728707
  O      -9.431664     -1.406502      5.922933
  C      -8.817091     -2.526022      3.180864
  C     -10.149672     -1.870127      3.064587
  O     -10.632092     -1.557819      1.985347
  C      -8.207516     -2.978636      2.011758
  C      -6.980114     -3.651566      1.993867
  C      -6.387045     -3.781023      0.649760
  O      -5.228480     -4.076027      0.383335
  C      -2.125799     -5.495852      6.850129
  C      -0.970957     -6.074356      7.464104
  C      -0.620640     -5.834713      8.779554
  C       0.612313     -6.530824      9.276855
  O       1.520663     -6.857828      8.531133
  C      -1.445320     -5.026721      9.625124
  C      -1.077725     -4.647992     10.996376
  O       0.021418     -4.822524     11.504375
  C      -2.617727     -4.524846      9.084651
  C      -2.957878     -4.711171      7.732052
  C      -4.214954     -4.257357      7.277138
  O      -4.591924     -4.257029      6.076669
  H      -2.433808     -2.188136     -0.131302
  H      -3.467308      0.820870     -1.829249
  H      -4.743323      2.666075      1.286418
  H      -4.703111      1.033665      2.869333
  H      -4.850357     -0.425313      4.585597
  H      -6.463000     -3.695215      5.361705
  H      -8.044212     -2.735534      6.586470
  H     -10.697238     -1.697133      4.012650
  H      -8.708458     -2.757372      1.064208
  H      -7.098743     -3.511720     -0.166743
  H      -0.299984     -6.724475      6.906433
  H       0.637969     -6.756210     10.362032
  H      -1.901650     -4.153902     11.568880
  H      -3.291419     -3.934233      9.713465
  H      -4.953582     -3.931830      8.032023
  N      -1.690546     -3.407451      4.691934
  N      -0.683158     -2.814569      4.938906
  H       0.222665     -3.330140      5.005369
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.734595360389
  N      -2.826448     -3.155386      2.364932
  C      -2.020354     -3.947497      1.425010
  C      -1.590513     -5.243828      2.063210
  N      -2.733520     -5.797863      2.838349
  C      -3.848992     -6.186281      1.914522
  C      -5.174946     -6.000047      2.614857
  N      -5.183999     -4.734826      3.345794
  Mo     -3.357968     -4.125280      4.237185
  N      -2.442951     -5.694979      5.558930
  C      -1.587025     -6.625497      4.831459
  C      -2.312997     -7.019389      3.585638
  H      -1.396799     -7.535329      5.421241
  H      -0.602235     -6.174132      4.607713
  H      -3.222844     -7.573114      3.853567
  H      -1.697631     -7.655120      2.929761
  H      -5.989526     -6.064890      1.880476
  H      -5.349392     -6.810864      3.347835
  H      -3.823914     -5.551958      1.027411
  H      -3.699892     -7.231550      1.604061
  H      -1.124877     -3.389889      1.108392
  H      -2.611229     -4.143670      0.516194
  H      -0.753774     -5.092295      2.755643
  H      -1.273145     -5.965667      1.292884
  C      -3.178444     -1.936153      1.921582
  C      -2.866426     -1.510765      0.588843
  C      -3.184008     -0.265882      0.093691
  C      -2.893876     -0.037954     -1.363572
  O      -2.128270     -0.751845     -1.990647
  C      -3.848605      0.704380      0.917646
  C      -4.118063      2.095981      0.521507
  O      -3.684747      2.649501     -0.478820
  C      -4.206297      0.314603      2.192808
  C      -3.907515     -0.966192      2.716912
  C      -4.355481     -1.224505      4.018789
  O      -4.235681     -2.321898      4.652440
  C      -6.339611     -3.970357      3.236806
  C      -6.954385     -3.484108      4.409917
  C      -8.155394     -2.776146      4.407115
  C      -8.606438     -2.286916      5.737368
  O      -9.443107     -1.424227      5.935382
  C      -8.835472     -2.535780      3.186107
  C     -10.171527     -1.885972      3.072664
  O     -10.650487     -1.567138      1.993658
  C      -8.221594     -2.979068      2.014501
  C      -6.990546     -3.645189      1.994811
  C      -6.391539     -3.760101      0.651535
  O      -5.227614     -4.037687      0.388035
  C      -2.124672     -5.493841      6.855500
  C      -0.970281     -6.079320      7.459310
  C      -0.611306     -5.842253      8.772701
  C       0.620839     -6.545254      9.263498
  O       1.517218     -6.884640      8.508743
  C      -1.428061     -5.031783      9.623942
  C      -1.051127     -4.656546     10.993787
  O       0.053533     -4.829603     11.490392
  C      -2.601955     -4.523183      9.091538
  C      -2.949178     -4.706451      7.740191
  C      -4.204808     -4.247662      7.288740
  O      -4.582343     -4.238248      6.087876
  H      -2.392026     -2.189737     -0.116284
  H      -3.431239      0.804498     -1.841122
  H      -4.750897      2.654168      1.256387
  H      -4.731061      1.023219      2.840975
  H      -4.882583     -0.422737      4.557586
  H      -6.476531     -3.707191      5.362158
  H      -8.047153     -2.748708      6.590386
  H     -10.722355     -1.721410      4.020121
  H      -8.721950     -2.754486      1.067463
  H      -7.101815     -3.491363     -0.166240
  H      -0.307570     -6.725981      6.893547
  H       0.639211     -6.796555     10.342935
  H      -1.865402     -4.149890     11.568762
  H      -3.269371     -3.930852      9.725347
  H      -4.943062     -3.926066      8.045132
  N      -1.700956     -3.391177      4.701002
  N      -0.711472     -2.759027      4.931370
  H       0.214604     -3.239428      4.921030
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.735724123217
  N      -2.818810     -3.154676      2.371215
  C      -1.992940     -3.944801      1.446224
  C      -1.579353     -5.246401      2.084048
  N      -2.734095     -5.792912      2.846194
  C      -3.846231     -6.162908      1.909979
  C      -5.175361     -5.989117      2.606388
  N      -5.193839     -4.728732      3.347492
  Mo     -3.357636     -4.118596      4.245682
  N      -2.452136     -5.700132      5.564649
  C      -1.606895     -6.644126      4.839749
  C      -2.335785     -7.024293      3.588978
  H      -1.432875     -7.554967      5.432540
  H      -0.614171     -6.208841      4.620267
  H      -3.256569     -7.561946      3.851157
  H      -1.730821     -7.666352      2.930037
  H      -5.987488     -6.052081      1.869519
  H      -5.347073     -6.807462      3.331454
  H      -3.818414     -5.509475      1.037237
  H      -3.693815     -7.201517      1.579262
  H      -1.089920     -3.386031      1.153304
  H      -2.562710     -4.135355      0.523109
  H      -0.748585     -5.102973      2.785053
  H      -1.260320     -5.969417      1.315524
  C      -3.170793     -1.938414      1.921412
  C      -2.840637     -1.514089      0.592506
  C      -3.162344     -0.273233      0.090177
  C      -2.855008     -0.044216     -1.364006
  O      -2.070234     -0.749710     -1.975487
  C      -3.846711      0.691946      0.902142
  C      -4.119036      2.080575      0.498879
  O      -3.679073      2.627582     -0.501939
  C      -4.218586      0.304157      2.173638
  C      -3.916794     -0.973214      2.706284
  C      -4.375173     -1.226082      4.003174
  O      -4.256211     -2.317240      4.647265
  C      -6.348634     -3.967303      3.238228
  C      -6.959959     -3.486288      4.413790
  C      -8.162484     -2.779242      4.414541
  C      -8.609670     -2.293242      5.747446
  O      -9.462962     -1.447757      5.947376
  C      -8.844937     -2.536713      3.195931
  C     -10.181336     -1.886551      3.087881
  O     -10.659430     -1.564906      2.009612
  C      -8.231810     -2.975828      2.021453
  C      -6.999402     -3.639643      1.998470
  C      -6.400477     -3.745544      0.654272
  O      -5.235817     -4.017347      0.389480
  C      -2.125972     -5.494044      6.859661
  C      -0.969228     -6.082513      7.453596
  C      -0.606235     -5.850470      8.766438
  C       0.628980     -6.554314      9.251261
  O       1.534859     -6.861598      8.494773
  C      -1.420051     -5.045153      9.623577
  C      -1.036498     -4.676670     10.993466
  O       0.068193     -4.864378     11.483920
  C      -2.594886     -4.530176      9.098823
  C      -2.945714     -4.706237      7.747003
  C      -4.199048     -4.241392      7.297311
  O      -4.571285     -4.221432      6.095714
  H      -2.348361     -2.188974     -0.102979
  H      -3.407512      0.779128     -1.856609
  H      -4.774668      2.635238      1.215161
  H      -4.756745      1.011305      2.811726
  H      -4.911798     -0.424257      4.532083
  H      -6.479110     -3.710527      5.364258
  H      -8.063854     -2.770813      6.599728
  H     -10.731677     -1.725092      4.035792
  H      -8.733243     -2.748951      1.075954
  H      -7.112834     -3.482416     -0.162980
  H      -0.302559     -6.713768      6.875217
  H       0.658063     -6.801356     10.331168
  H      -1.847996     -4.178549     11.578641
  H      -3.257880     -3.939198      9.737760
  H      -4.940763     -3.924854      8.051869
  N      -1.712456     -3.375914      4.707903
  N      -0.742453     -2.705585      4.926713
  H       0.192218     -3.145897      4.842388
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.736719111495
  N      -2.814499     -3.160286      2.378227
  C      -1.967425     -3.943275      1.464690
  C      -1.568184     -5.251011      2.100352
  N      -2.734612     -5.788764      2.849533
  C      -3.841665     -6.138792      1.901420
  C      -5.172480     -5.979242      2.597147
  N      -5.197426     -4.726504      3.351439
  Mo     -3.358872     -4.118447      4.248474
  N      -2.460745     -5.698668      5.560488
  C      -1.628008     -6.658766      4.840754
  C      -2.358727     -7.028374      3.588735
  H      -1.470237     -7.570298      5.436724
  H      -0.628290     -6.239849      4.624010
  H      -3.288972     -7.550796      3.847249
  H      -1.762937     -7.677978      2.929091
  H      -5.984492     -6.038322      1.859944
  H      -5.340606     -6.805889      3.313464
  H      -3.812125     -5.464530      1.044947
  H      -3.686979     -7.169574      1.547995
  H      -1.058988     -3.381533      1.194975
  H      -2.516846     -4.126356      0.528064
  H      -0.742678     -5.115426      2.808847
  H      -1.247931     -5.975215      1.333596
  C      -3.164841     -1.945141      1.919698
  C      -2.816324     -1.519881      0.596190
  C      -3.140127     -0.282066      0.087638
  C      -2.812400     -0.052327     -1.361416
  O      -2.001193     -0.742511     -1.955265
  C      -3.843465      0.678667      0.887621
  C      -4.115688      2.065368      0.477557
  O      -3.660130      2.611105     -0.516861
  C      -4.229209      0.291671      2.154969
  C      -3.925233     -0.982859      2.693843
  C      -4.390981     -1.233809      3.988350
  O      -4.270619     -2.320670      4.637726
  C      -6.356215     -3.969522      3.248769
  C      -6.967518     -3.493511      4.426374
  C      -8.172216     -2.789485      4.430711
  C      -8.618538     -2.307993      5.765341
  O      -9.470605     -1.461980      5.967887
  C      -8.856970     -2.545361      3.213904
  C     -10.194284     -1.897278      3.109740
  O     -10.674493     -1.573681      2.032972
  C      -8.243318     -2.978189      2.037571
  C      -7.008789     -3.638030      2.010850
  C      -6.410332     -3.731331      0.665516
  O      -5.242107     -3.984340      0.398480
  C      -2.126452     -5.489389      6.855404
  C      -0.966914     -6.076600      7.445631
  C      -0.604617     -5.848852      8.759472
  C       0.635057     -6.548187      9.240143
  O       1.539881     -6.848572      8.480011
  C      -1.420538     -5.050648      9.620189
  C      -1.035611     -4.688037     10.991364
  O       0.071078     -4.875271     11.477152
  C      -2.594591     -4.531979      9.097878
  C      -2.944496     -4.702335      7.744969
  C      -4.196676     -4.235064      7.294847
  O      -4.563475     -4.206807      6.092513
  H      -2.306199     -2.189322     -0.091374
  H      -3.376774      0.753855     -1.868743
  H      -4.787348      2.618587      1.179552
  H      -4.779097      0.996806      2.784872
  H      -4.934453     -0.431529      4.509978
  H      -6.485201     -3.718177      5.375505
  H      -8.064636     -2.779991      6.615292
  H     -10.744720     -1.741896      4.058489
  H      -8.745877     -2.749003      1.093385
  H      -7.123700     -3.462864     -0.148947
  H      -0.290499     -6.692422      6.857438
  H       0.657725     -6.819372     10.314327
  H      -1.845347     -4.191779     11.580015
  H      -3.256948     -3.942932      9.738835
  H      -4.942021     -3.923234      8.047793
  N      -1.712421     -3.353181      4.708964
  N      -0.757308     -2.659087      4.931194
  H       0.177625     -3.075939      4.766436
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.737579756657
  N      -2.811000     -3.161321      2.380211
  C      -1.947147     -3.940715      1.478539
  C      -1.560564     -5.253692      2.114197
  N      -2.735871     -5.784014      2.853729
  C      -3.841874     -6.116416      1.898281
  C      -5.171497     -5.966058      2.594964
  N      -5.198941     -4.718742      3.357816
  Mo     -3.358010     -4.114189      4.252145
  N      -2.465351     -5.693426      5.558889
  C      -1.645905     -6.667967      4.843763
  C      -2.379415     -7.028857      3.592154
  H      -1.503234     -7.578661      5.445047
  H      -0.640146     -6.264295      4.626826
  H      -3.317262     -7.537777      3.849788
  H      -1.792360     -7.686020      2.932194
  H      -5.983765     -6.020680      1.857778
  H      -5.338771     -6.797325      3.306270
  H      -3.809611     -5.426030      1.054975
  H      -3.687036     -7.141262      1.527889
  H      -1.034738     -3.376690      1.227880
  H      -2.479692     -4.119370      0.531438
  H      -0.738845     -5.127023      2.829037
  H      -1.241036     -5.978608      1.347919
  C      -3.160429     -1.948251      1.914908
  C      -2.796262     -1.523164      0.595280
  C      -3.121381     -0.288510      0.080388
  C      -2.774174     -0.059163     -1.364474
  O      -1.935681     -0.732237     -1.939602
  C      -3.841829      0.668988      0.868335
  C      -4.114904      2.053469      0.450060
  O      -3.634735      2.601755     -0.531282
  C      -4.239340      0.283985      2.132409
  C      -3.932677     -0.987076      2.678776
  C      -4.403441     -1.234144      3.973060
  O      -4.279486     -2.316996      4.626905
  C      -6.361119     -3.965141      3.258474
  C      -6.975903     -3.496005      4.437683
  C      -8.185233     -2.799542      4.442385
  C      -8.635629     -2.324312      5.777859
  O      -9.487912     -1.478689      5.981666
  C      -8.870815     -2.556699      3.225802
  C     -10.212310     -1.917125      3.121783
  O     -10.692140     -1.589491      2.045950
  C      -8.253854     -2.981746      2.048961
  C      -7.014642     -3.633341      2.020815
  C      -6.415553     -3.713747      0.674958
  O      -5.245271     -3.954214      0.405307
  C      -2.123810     -5.483725      6.852413
  C      -0.962075     -6.072875      7.438128
  C      -0.599869     -5.854003      8.753453
  C       0.642685     -6.554802      9.227528
  O       1.556541     -6.827184      8.467876
  C      -1.416200     -5.063006      9.619116
  C      -1.030375     -4.710318     10.993146
  O       0.078553     -4.896168     11.474329
  C      -2.589114     -4.538420      9.100355
  C      -2.939930     -4.699744      7.746521
  C      -4.192327     -4.227311      7.299420
  O      -4.555398     -4.190232      6.096724
  H      -2.271088     -2.189012     -0.084841
  H      -3.347033      0.731929     -1.886081
  H      -4.790296      2.609960      1.145769
  H      -4.799390      0.988308      2.754188
  H      -4.953099     -0.433455      4.491220
  H      -6.494216     -3.720262      5.386897
  H      -8.072876     -2.787943      6.626639
  H     -10.763331     -1.765324      4.070701
  H      -8.757414     -2.753177      1.105138
  H      -7.133291     -3.451455     -0.137847
  H      -0.282900     -6.681621      6.844896
  H       0.667782     -6.835295     10.299175
  H      -1.838245     -4.215043     11.585117
  H      -3.250182     -3.952042      9.745081
  H      -4.939207     -3.917212      8.051680
  N      -1.720580     -3.340208      4.713460
  N      -0.773911     -2.638757      4.948512
  H       0.163518     -3.015347      4.704069
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.738410915764
  N      -2.804179     -3.158707      2.381935
  C      -1.921628     -3.934545      1.494678
  C      -1.549837     -5.253828      2.129756
  N      -2.734551     -5.776672      2.858099
  C      -3.841306     -6.087528      1.895639
  C      -5.167844     -5.945991      2.594159
  N      -5.195520     -4.704850      3.366963
  Mo     -3.354440     -4.108773      4.257006
  N      -2.467108     -5.681528      5.556923
  C      -1.662195     -6.672451      4.848267
  C      -2.399058     -7.025462      3.596831
  H      -1.536899     -7.580204      5.458152
  H      -0.649963     -6.286106      4.630486
  H      -3.344488     -7.520104      3.854228
  H      -1.821459     -7.691141      2.936907
  H      -5.980237     -5.992873      1.856672
  H      -5.336863     -6.782002      3.299649
  H      -3.804599     -5.378440      1.068401
  H      -3.687206     -7.105565      1.506191
  H      -1.005403     -3.367621      1.265825
  H      -2.434754     -4.108930      0.536235
  H      -0.732616     -5.139293      2.852161
  H      -1.231601     -5.978437      1.362619
  C      -3.154575     -1.949362      1.908455
  C      -2.775471     -1.525953      0.591622
  C      -3.106222     -0.296996      0.067496
  C      -2.740472     -0.069740     -1.373789
  O      -1.869761     -0.719306     -1.927072
  C      -3.846862      0.656406      0.840199
  C      -4.123890      2.036440      0.408343
  O      -3.642825      2.575142     -0.577685
  C      -4.255268      0.275457      2.101635
  C      -3.941683     -0.989524      2.658668
  C      -4.416080     -1.231326      3.954008
  O      -4.284828     -2.309343      4.611341
  C      -6.360864     -3.954101      3.271118
  C      -6.978763     -3.491376      4.452134
  C      -8.192675     -2.802773      4.456127
  C      -8.646843     -2.331666      5.791699
  O      -9.510901     -1.498311      5.996885
  C      -8.879271     -2.562487      3.239576
  C     -10.225269     -1.932201      3.134898
  O     -10.709313     -1.609958      2.059303
  C      -8.259531     -2.980289      2.062670
  C      -7.015086     -3.623244      2.033307
  C      -6.417154     -3.692063      0.686524
  O      -5.246810     -3.925804      0.411672
  C      -2.119811     -5.474431      6.849363
  C      -0.955521     -6.066458      7.429935
  C      -0.593434     -5.859562      8.747242
  C       0.654348     -6.560680      9.211516
  O       1.559670     -6.833473      8.442422
  C      -1.410599     -5.078549      9.619098
  C      -1.024969     -4.739950     10.997508
  O       0.082309     -4.935830     11.478196
  C      -2.582374     -4.547357      9.104766
  C      -2.934390     -4.696225      7.749857
  C      -4.188249     -4.218580      7.307656
  O      -4.545801     -4.171629      6.104587
  H      -2.233157     -2.187704     -0.079439
  H      -3.322956      0.703958     -1.911117
  H      -4.828793      2.588163      1.077985
  H      -4.828185      0.978586      2.712947
  H      -4.973061     -0.434772      4.471363
  H      -6.497921     -3.713918      5.401852
  H      -8.087537     -2.798733      6.641015
  H     -10.779798     -1.790543      4.083317
  H      -8.764499     -2.753687      1.119111
  H      -7.141721     -3.439918     -0.123716
  H      -0.274380     -6.669621      6.832549
  H       0.669551     -6.882377     10.271653
  H      -1.834401     -4.255886     11.596602
  H      -3.242628     -3.965729      9.754667
  H      -4.937993     -3.911696      8.058386
  N      -1.726567     -3.327031      4.724249
  N      -0.783684     -2.634823      4.992440
  H       0.156850     -2.962387      4.687988
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.739205777983
  N      -2.794751     -3.156467      2.384634
  C      -1.891031     -3.926193      1.512857
  C      -1.536373     -5.252113      2.145074
  N      -2.732465     -5.769511      2.857989
  C      -3.836199     -6.058313      1.884709
  C      -5.163526     -5.928301      2.582751
  N      -5.193214     -4.694165      3.368780
  Mo     -3.354049     -4.109006      4.259553
  N      -2.471958     -5.674259      5.551608
  C      -1.679438     -6.681014      4.848844
  C      -2.416569     -7.023918      3.593926
  H      -1.572586     -7.587294      5.464353
  H      -0.660029     -6.312487      4.634319
  H      -3.369054     -7.506924      3.847113
  H      -1.845282     -7.695817      2.934517
  H      -5.973589     -5.967312      1.842167
  H      -5.335124     -6.771878      3.278361
  H      -3.794822     -5.328998      1.075590
  H      -3.680777     -7.067858      1.473309
  H      -0.969785     -3.357386      1.309951
  H      -2.380396     -4.094068      0.540994
  H      -0.725548     -5.149782      2.876038
  H      -1.216734     -5.974548      1.376231
  C      -3.146981     -1.951358      1.902974
  C      -2.751119     -1.527267      0.590714
  C      -3.090366     -0.304982      0.056468
  C      -2.705645     -0.078955     -1.380113
  O      -1.810068     -0.710349     -1.914069
  C      -3.855905      0.641492      0.812614
  C      -4.142003      2.014702      0.365966
  O      -3.644098      2.553176     -0.611780
  C      -4.275709      0.262223      2.070747
  C      -3.953297     -0.995632      2.637380
  C      -4.432542     -1.234144      3.932091
  O      -4.293946     -2.307199      4.594145
  C      -6.360853     -3.946658      3.279056
  C      -6.975675     -3.488301      4.463540
  C      -8.191915     -2.804671      4.473435
  C      -8.642792     -2.337349      5.811201
  O      -9.505583     -1.504112      6.022343
  C      -8.884775     -2.565497      3.259835
  C     -10.234529     -1.942571      3.161402
  O     -10.725188     -1.618991      2.089195
  C      -8.268390     -2.978567      2.079930
  C      -7.020972     -3.616649      2.044221
  C      -6.430506     -3.683919      0.694256
  O      -5.260129     -3.908652      0.411609
  C      -2.122410     -5.471597      6.845026
  C      -0.957710     -6.066277      7.421958
  C      -0.594580     -5.866581      8.740467
  C       0.655010     -6.568650      9.199190
  O       1.570794     -6.813764      8.433509
  C      -1.411339     -5.091047      9.616418
  C      -1.024622     -4.764421     10.997552
  O       0.082540     -4.966497     11.475513
  C      -2.582706     -4.555935      9.105305
  C      -2.935164     -4.696872      7.749988
  C      -4.189242     -4.215935      7.310671
  O      -4.542469     -4.160088      6.106944
  H      -2.188367     -2.183318     -0.068819
  H      -3.309269      0.663993     -1.937480
  H      -4.861913      2.564992      1.020662
  H      -4.864968      0.961207      2.671317
  H      -4.998023     -0.440858      4.445208
  H      -6.489608     -3.708847      5.411347
  H      -8.072691     -2.798062      6.657100
  H     -10.784791     -1.804012      4.112956
  H      -8.778952     -2.754160      1.138786
  H      -7.158705     -3.421239     -0.109563
  H      -0.277803     -6.668421      6.822285
  H       0.674985     -6.891024     10.259384
  H      -1.831837     -4.281006     11.600324
  H      -3.242399     -3.977372      9.758672
  H      -4.941535     -3.914567      8.060663
  N      -1.731331     -3.317191      4.741179
  N      -0.793857     -2.636983      5.049794
  H       0.145374     -2.907900      4.693728
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.739871574895
  N      -2.785231     -3.155352      2.386833
  C      -1.864699     -3.921544      1.530121
  C      -1.527462     -5.251765      2.161861
  N      -2.734748     -5.762867      2.860338
  C      -3.832517     -6.034152      1.875868
  C      -5.163938     -5.913309      2.571112
  N      -5.196896     -4.683856      3.367170
  Mo     -3.356639     -4.108651      4.264157
  N      -2.477724     -5.672366      5.549492
  C      -1.699367     -6.694577      4.849874
  C      -2.436240     -7.024177      3.591793
  H      -1.611028     -7.601695      5.466850
  H      -0.672504     -6.345257      4.639369
  H      -3.395222     -7.496770      3.839959
  H      -1.870199     -7.701181      2.932995
  H      -5.969575     -5.948605      1.825742
  H      -5.337547     -6.763396      3.257722
  H      -3.787380     -5.289307      1.081205
  H      -3.675441     -7.036114      1.446258
  H      -0.937301     -3.354612      1.350114
  H      -2.331554     -4.083830      0.546307
  H      -0.722455     -5.158495      2.899759
  H      -1.206172     -5.973274      1.392657
  C      -3.138227     -1.954849      1.896674
  C      -2.723614     -1.529254      0.590494
  C      -3.068304     -0.312834      0.046155
  C      -2.662762     -0.087301     -1.384188
  O      -1.738992     -0.695681     -1.896614
  C      -3.858003      0.627398      0.785697
  C      -4.150824      1.993561      0.325285
  O      -3.631411      2.535011     -0.639905
  C      -4.290218      0.248912      2.040135
  C      -3.961692     -1.002272      2.615771
  C      -4.445734     -1.236087      3.909220
  O      -4.303279     -2.302918      4.581006
  C      -6.365489     -3.939016      3.281926
  C      -6.982547     -3.495032      4.470870
  C      -8.201917     -2.818862      4.489843
  C      -8.654708     -2.368191      5.832320
  O      -9.529672     -1.550627      6.054795
  C      -8.897422     -2.571099      3.278901
  C     -10.250743     -1.955762      3.188848
  O     -10.745179     -1.621665      2.121475
  C      -8.279398     -2.968471      2.094230
  C      -7.028576     -3.599413      2.051006
  C      -6.436433     -3.648850      0.701011
  O      -5.265012     -3.867601      0.416086
  C      -2.124130     -5.472608      6.843334
  C      -0.961443     -6.071651      7.416373
  C      -0.591365     -5.871018      8.733422
  C       0.656246     -6.576510      9.188266
  O       1.571423     -6.822140      8.421745
  C      -1.401414     -5.089816      9.611649
  C      -1.007303     -4.764399     10.990632
  O       0.101165     -4.970452     11.463911
  C      -2.573613     -4.552649      9.104148
  C      -2.930769     -4.694346      7.750584
  C      -4.183865     -4.208694      7.314704
  O      -4.540411     -4.146038      6.111288
  H      -2.140024     -2.180788     -0.054979
  H      -3.279724      0.631008     -1.959148
  H      -4.879069      2.544517      0.970259
  H      -4.894002      0.944029      2.630875
  H      -5.017774     -0.441273      4.412353
  H      -6.493644     -3.722750      5.415769
  H      -8.086996     -2.841644      6.673105
  H     -10.799009     -1.828108      4.143370
  H      -8.791759     -2.736773      1.155739
  H      -7.165528     -3.380367     -0.100197
  H      -0.288974     -6.679163      6.815436
  H       0.676181     -6.900280     10.248288
  H      -1.809042     -4.274570     11.595752
  H      -3.229055     -3.970985      9.759210
  H      -4.933056     -3.909068      8.068097
  N      -1.741583     -3.314327      4.763138
  N      -0.813309     -2.636649      5.102153
  H       0.119968     -2.840704      4.693044
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.740388551396
  N      -2.771280     -3.151011      2.391103
  C      -1.833541     -3.913918      1.551079
  C      -1.516490     -5.248623      2.182151
  N      -2.737421     -5.752983      2.862279
  C      -3.826314     -6.006933      1.864472
  C      -5.163560     -5.895855      2.554675
  N      -5.200141     -4.672716      3.363439
  Mo     -3.360256     -4.108878      4.270965
  N      -2.483479     -5.672445      5.548410
  C      -1.720670     -6.709639      4.849680
  C      -2.456807     -7.022722      3.586887
  H      -1.651722     -7.619412      5.464846
  H      -0.686176     -6.380575      4.645136
  H      -3.422355     -7.485766      3.827405
  H      -1.894790     -7.703433      2.928567
  H      -5.963016     -5.925842      1.802749
  H      -5.339804     -6.754239      3.229294
  H      -3.777656     -5.246773      1.084567
  H      -3.667007     -7.000408      1.416104
  H      -0.899043     -3.350781      1.395706
  H      -2.275666     -4.069778      0.555043
  H      -0.719450     -5.164229      2.929144
  H      -1.191523     -5.969210      1.413412
  C      -3.127140     -1.956106      1.891516
  C      -2.694274     -1.527741      0.591907
  C      -3.048510     -0.319041      0.036038
  C      -2.623338     -0.092373     -1.387484
  O      -1.669288     -0.671720     -1.877970
  C      -3.865310      0.612431      0.757736
  C      -4.168192      1.969522      0.282180
  O      -3.655400      2.501933     -0.692070
  C      -4.309065      0.233779      2.008568
  C      -3.970830     -1.008942      2.594133
  C      -4.459255     -1.238708      3.886200
  O      -4.311837     -2.297803      4.569733
  C      -6.369729     -3.930704      3.281973
  C      -6.990176     -3.503074      4.475072
  C      -8.212109     -2.833607      4.504684
  C      -8.667554     -2.404319      5.852906
  O      -9.534468     -1.581713      6.088057
  C      -8.909314     -2.573728      3.296549
  C     -10.265547     -1.965124      3.215506
  O     -10.765082     -1.624191      2.152510
  C      -8.288766     -2.953545      2.106915
  C      -7.035467     -3.578228      2.055747
  C      -6.441596     -3.610643      0.706101
  O      -5.271216     -3.833660      0.419016
  C      -2.126603     -5.478508      6.843194
  C      -0.970105     -6.087614      7.412747
  C      -0.590036     -5.883676      8.727052
  C       0.649952     -6.599336      9.180050
  O       1.567109     -6.847010      8.415981
  C      -1.387493     -5.088188      9.606260
  C      -0.981696     -4.759271     10.980332
  O       0.126534     -4.976371     11.449389
  C      -2.559350     -4.546206      9.102411
  C      -2.923544     -4.691712      7.751537
  C      -4.174081     -4.197871      7.320011
  O      -4.539591     -4.129319      6.118175
  H      -2.087240     -2.173435     -0.037145
  H      -3.253065      0.601537     -1.978641
  H      -4.931314      2.507881      0.896828
  H      -4.929364      0.923048      2.589053
  H      -5.039011     -0.441371      4.376168
  H      -6.498397     -3.740397      5.416281
  H      -8.080868     -2.869557      6.685425
  H     -10.814700     -1.855571      4.171900
  H      -8.802068     -2.712352      1.171284
  H      -7.170192     -3.334791     -0.093067
  H      -0.310069     -6.706920      6.811380
  H       0.672976     -6.909148     10.244318
  H      -1.776248     -4.261664     11.588686
  H      -3.207202     -3.956882      9.758221
  H      -4.915363     -3.895515      8.079842
  N      -1.752259     -3.317044      4.796930
  N      -0.833020     -2.647764      5.174732
  H       0.094064     -2.785772      4.728948
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.740892825450
  N      -2.755187     -3.143922      2.397313
  C      -1.799623     -3.902816      1.574002
  C      -1.501547     -5.243416      2.203032
  N      -2.736516     -5.740620      2.863436
  C      -3.817091     -5.976627      1.853006
  C      -5.158123     -5.876291      2.537531
  N      -5.198465     -4.662988      3.361917
  Mo     -3.361266     -4.107551      4.276838
  N      -2.486231     -5.668952      5.547304
  C      -1.739834     -6.720148      4.849914
  C      -2.475756     -7.017875      3.581984
  H      -1.689886     -7.631533      5.464503
  H      -0.698675     -6.410170      4.651311
  H      -3.448075     -7.470405      3.814643
  H      -1.918665     -7.701855      2.923070
  H      -5.953014     -5.896593      1.780552
  H      -5.336837     -6.743835      3.199149
  H      -3.764967     -5.201057      1.088440
  H      -3.655489     -6.961196      1.386529
  H      -0.860266     -3.341369      1.442740
  H      -2.218694     -4.051831      0.567274
  H      -0.714467     -5.168102      2.961659
  H      -1.171724     -5.963649      1.435964
  C      -3.117700     -1.955418      1.887294
  C      -2.670977     -1.525155      0.592694
  C      -3.039095     -0.326288      0.024597
  C      -2.598589     -0.099546     -1.393905
  O      -1.616221     -0.648736     -1.862526
  C      -3.882766      0.594302      0.728883
  C      -4.202036      1.941606      0.238475
  O      -3.674018      2.479315     -0.724837
  C      -4.334184      0.216705      1.977569
  C      -3.982672     -1.016442      2.574688
  C      -4.472690     -1.242284      3.867361
  O      -4.315788     -2.292517      4.560519
  C      -6.371222     -3.925402      3.285468
  C      -6.991618     -3.504950      4.481021
  C      -8.214800     -2.837919      4.516629
  C      -8.667781     -2.415165      5.867687
  O      -9.547506     -1.608228      6.108989
  C      -8.914866     -2.574219      3.310827
  C     -10.272582     -1.969058      3.235729
  O     -10.773982     -1.622025      2.175579
  C      -8.294877     -2.947135      2.118706
  C      -7.040852     -3.569483      2.062517
  C      -6.452558     -3.603361      0.710821
  O      -5.285512     -3.836045      0.419261
  C      -2.126850     -5.481061      6.842510
  C      -0.977598     -6.103556      7.410201
  C      -0.590494     -5.899226      8.722344
  C       0.641553     -6.627514      9.174530
  O       1.548565     -6.898734      8.406248
  C      -1.375616     -5.090503      9.601345
  C      -0.960486     -4.759412     10.971890
  O       0.148570     -4.982975     11.435787
  C      -2.544382     -4.539163      9.100298
  C      -2.914864     -4.685666      7.751150
  C      -4.162949     -4.182669      7.323841
  O      -4.535405     -4.110994      6.124307
  H      -2.041499     -2.163230     -0.021747
  H      -3.243963      0.564077     -2.002817
  H      -4.973239      2.477270      0.845015
  H      -4.970906      0.899721      2.547320
  H      -5.060654     -0.444949      4.348022
  H      -6.496166     -3.743905      5.419813
  H      -8.087456     -2.893115      6.697319
  H     -10.818078     -1.861142      4.194192
  H      -8.810635     -2.704283      1.184967
  H      -7.180136     -3.314814     -0.084695
  H      -0.326829     -6.732410      6.807821
  H       0.657948     -6.944646     10.236631
  H      -1.746037     -4.248244     11.580394
  H      -3.184274     -3.942286      9.756829
  H      -4.897236     -3.873846      8.087960
  N      -1.756826     -3.313218      4.827792
  N      -0.845472     -2.654599      5.242065
  H       0.072832     -2.728935      4.763429
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.741241821490
  N      -2.737721     -3.138327      2.396628
  C      -1.766607     -3.896241      1.590962
  C      -1.487735     -5.241380      2.220709
  N      -2.736982     -5.726525      2.862498
  C      -3.808229     -5.942496      1.838813
  C      -5.153072     -5.850645      2.515165
  N      -5.196863     -4.649302      3.358254
  Mo     -3.362428     -4.101238      4.277799
  N      -2.493330     -5.661980      5.545948
  C      -1.767822     -6.730406      4.851266
  C      -2.501854     -7.011009      3.577902
  H      -1.741484     -7.642600      5.466160
  H      -0.719064     -6.443600      4.659452
  H      -3.482502     -7.448799      3.802576
  H      -1.951911     -7.700508      2.918794
  H      -5.943467     -5.858673      1.753892
  H      -5.335912     -6.727338      3.163435
  H      -3.749934     -5.152272      1.089406
  H      -3.645271     -6.918594      1.355535
  H      -0.823372     -3.336753      1.480741
  H      -2.165433     -4.040633      0.575325
  H      -0.711550     -5.174122      2.991307
  H      -1.154301     -5.964531      1.458127
  C      -3.104718     -1.957244      1.873793
  C      -2.638310     -1.528331      0.586352
  C      -3.013699     -0.339225      0.004173
  C      -2.544184     -0.112822     -1.404670
  O      -1.531217     -0.632744     -1.838897
  C      -3.885068      0.572215      0.685318
  C      -4.215185      1.910629      0.178032
  O      -3.674221      2.447792     -0.778495
  C      -4.349038      0.199420      1.931084
  C      -3.988218     -1.023523      2.543944
  C      -4.478762     -1.240007      3.838709
  O      -4.311389     -2.278960      4.543887
  C      -6.376925     -3.920226      3.296435
  C      -7.003529     -3.529953      4.498817
  C      -8.233649     -2.875287      4.545724
  C      -8.692169     -2.485693      5.905067
  O      -9.584597     -1.697510      6.161172
  C      -8.933622     -2.593087      3.344261
  C     -10.296649     -1.998656      3.278537
  O     -10.800491     -1.641225      2.222912
  C      -8.305780     -2.932892      2.146485
  C      -7.045706     -3.541882      2.079912
  C      -6.452289     -3.531895      0.729500
  O      -5.281080     -3.741492      0.435925
  C      -2.130360     -5.478655      6.840782
  C      -0.991107     -6.119521      7.408753
  C      -0.597194     -5.914157      8.718235
  C       0.623714     -6.660377      9.172642
  O       1.520647     -6.956928      8.401920
  C      -1.365663     -5.086902      9.594279
  C      -0.938835     -4.751942     10.960409
  O       0.168067     -4.993264     11.420605
  C      -2.527030     -4.519204      9.094734
  C      -2.904872     -4.667229      7.747261
  C      -4.147935     -4.148771      7.324059
  O      -4.528263     -4.078174      6.127306
  H      -1.984074     -2.159188     -0.009707
  H      -3.199378      0.514756     -2.040865
  H      -5.001523      2.442824      0.767602
  H      -5.001168      0.879347      2.486839
  H      -5.073078     -0.441164      4.309735
  H      -6.508265     -3.783669      5.433566
  H      -8.110069     -2.977108      6.725362
  H     -10.848041     -1.921355      4.236325
  H      -8.819725     -2.672199      1.216621
  H      -7.178545     -3.223557     -0.059813
  H      -0.350769     -6.759894      6.807100
  H       0.636257     -6.974330     10.235677
  H      -1.713571     -4.226221     11.570085
  H      -3.155014     -3.909120      9.750491
  H      -4.872462     -3.824560      8.091372
  N      -1.763634     -3.307406      4.850585
  N      -0.859623     -2.658304      5.296066
  H       0.044982     -2.667430      4.784218
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.741531134725
  N      -2.719701     -3.129509      2.400090
  C      -1.732458     -3.884057      1.611690
  C      -1.470665     -5.233946      2.240294
  N      -2.732992     -5.712101      2.861719
  C      -3.794021     -5.914468      1.825060
  C      -5.145006     -5.831935      2.490827
  N      -5.193911     -4.643499      3.351569
  Mo     -3.365009     -4.096070      4.278805
  N      -2.496276     -5.659411      5.544387
  C      -1.789806     -6.740805      4.850925
  C      -2.519889     -7.003525      3.572814
  H      -1.786010     -7.654816      5.463838
  H      -0.734415     -6.474547      4.666877
  H      -3.507303     -7.429357      3.789348
  H      -1.975137     -7.695967      2.912444
  H      -5.929964     -5.826618      1.724390
  H      -5.333360     -6.717477      3.125638
  H      -3.730508     -5.114043      1.086488
  H      -3.626950     -6.884058      1.330209
  H      -0.786835     -3.324865      1.523270
  H      -2.111181     -4.023287      0.587528
  H      -0.707433     -5.173269      3.024148
  H      -1.130577     -5.958231      1.482080
  C      -3.094467     -1.955875      1.865531
  C      -2.611338     -1.524332      0.584914
  C      -2.999926     -0.345548     -0.009846
  C      -2.505678     -0.110379     -1.409408
  O      -1.463410     -0.593791     -1.815771
  C      -3.901283      0.550401      0.651014
  C      -4.250055      1.878639      0.128961
  O      -3.711477      2.413711     -0.830115
  C      -4.374218      0.179133      1.893927
  C      -3.999188     -1.032485      2.521022
  C      -4.488474     -1.241828      3.818367
  O      -4.306587     -2.269183      4.535449
  C      -6.380268     -3.921689      3.301349
  C      -7.004774     -3.546942      4.509276
  C      -8.236590     -2.894774      4.565744
  C      -8.692049     -2.521170      5.930996
  O      -9.585685     -1.737531      6.196481
  C      -8.938969     -2.599921      3.369287
  C     -10.303105     -2.006073      3.312964
  O     -10.801056     -1.620361      2.264514
  C      -8.312728     -2.925024      2.166769
  C      -7.052437     -3.532363      2.090602
  C      -6.465058     -3.512173      0.737742
  O      -5.298740     -3.735754      0.436924
  C      -2.132351     -5.481046      6.839129
  C      -1.003422     -6.139696      7.409124
  C      -0.605902     -5.934738      8.717058
  C       0.601887     -6.700647      9.176439
  O       1.490369     -7.021797      8.405858
  C      -1.359569     -5.090193      9.588610
  C      -0.924369     -4.751443     10.951577
  O       0.183726     -4.997406     11.406508
  C      -2.512620     -4.506572      9.088712
  C      -2.896071     -4.655735      7.742280
  C      -4.134843     -4.124206      7.322311
  O      -4.523983     -4.056898      6.128186
  H      -1.930942     -2.143723      0.006122
  H      -3.168803      0.487925     -2.065639
  H      -5.059276      2.398353      0.698055
  H      -5.043729      0.852542      2.436763
  H      -5.090011     -0.443412      4.281421
  H      -6.505965     -3.807302      5.440417
  H      -8.105163     -3.017753      6.744454
  H     -10.845593     -1.922398      4.275104
  H      -8.828976     -2.655202      1.240824
  H      -7.191675     -3.191194     -0.046094
  H      -0.373952     -6.793833      6.809992
  H       0.611164     -7.006143     10.241842
  H      -1.686540     -4.203039     11.556845
  H      -3.129993     -3.884259      9.742948
  H      -4.849517     -3.784596      8.092335
  N      -1.774182     -3.301369      4.875103
  N      -0.878718     -2.656545      5.345447
  H       0.012116     -2.610771      4.808056
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.741673552648
  N      -2.698701     -3.116709      2.405290
  C      -1.692853     -3.867497      1.637106
  C      -1.450315     -5.222692      2.263924
  N      -2.727332     -5.693383      2.861784
  C      -3.777739     -5.881739      1.811487
  C      -5.135183     -5.808063      2.465049
  N      -5.186876     -4.636212      3.347207
  Mo     -3.365082     -4.086271      4.280474
  N      -2.498269     -5.656160      5.545006
  C      -1.811308     -6.748388      4.850749
  C      -2.537517     -6.991796      3.567230
  H      -1.830973     -7.665357      5.459113
  H      -0.749519     -6.502481      4.675640
  H      -3.531763     -7.405400      3.774675
  H      -1.998022     -7.686840      2.905162
  H      -5.913953     -5.783859      1.693096
  H      -5.332870     -6.703965      3.082480
  H      -3.707864     -5.072472      1.082888
  H      -3.606379     -6.845319      1.306253
  H      -0.745288     -3.308463      1.572991
  H      -2.048748     -4.001573      0.604013
  H      -0.702835     -5.169572      3.063157
  H      -1.101902     -5.947941      1.510716
  C      -3.085223     -1.953061      1.856412
  C      -2.588305     -1.519334      0.581261
  C      -2.998295     -0.356051     -0.030448
  C      -2.483693     -0.113107     -1.422379
  O      -1.407598     -0.545088     -1.798169
  C      -3.934576      0.519269      0.607416
  C      -4.312331      1.831999      0.065559
  O      -3.770172      2.372861     -0.888155
  C      -4.413195      0.150839      1.849094
  C      -4.016571     -1.044209      2.494316
  C      -4.502085     -1.244002      3.795733
  O      -4.298363     -2.255823      4.528212
  C      -6.377933     -3.918687      3.308792
  C      -7.000850     -3.559919      4.521430
  C      -8.232199     -2.906173      4.585879
  C      -8.686120     -2.549379      5.956660
  O      -9.575274     -1.763883      6.231271
  C      -8.933173     -2.593337      3.393918
  C     -10.295205     -1.992469      3.345033
  O     -10.803401     -1.622851      2.295842
  C      -8.308338     -2.905023      2.187339
  C      -7.050043     -3.515602      2.103095
  C      -6.467515     -3.489871      0.748500
  O      -5.307988     -3.735556      0.441555
  C      -2.134138     -5.484135      6.839420
  C      -1.019461     -6.166130      7.412603
  C      -0.618334     -5.964058      8.719313
  C       0.570298     -6.757810      9.184904
  O       1.450698     -7.105344      8.416749
  C      -1.352223     -5.097834      9.585530
  C      -0.906691     -4.756518     10.945076
  O       0.193947     -5.030281     11.402194
  C      -2.493000     -4.492505      9.084414
  C      -2.882483     -4.640978      7.738882
  C      -4.114304     -4.090912      7.322738
  O      -4.514678     -4.029052      6.131676
  H      -1.878774     -2.123493      0.021794
  H      -3.154520      0.455180     -2.097405
  H      -5.137050      2.340364      0.622265
  H      -5.104171      0.814706      2.376516
  H      -5.114165     -0.448148      4.249433
  H      -6.500967     -3.828929      5.449588
  H      -8.094912     -3.051114      6.763473
  H     -10.849072     -1.945887      4.303041
  H      -8.824531     -2.623424      1.264907
  H      -7.191220     -3.150371     -0.029989
  H      -0.405763     -6.839100      6.817774
  H       0.577749     -7.047774     10.254483
  H      -1.660790     -4.200082     11.552891
  H      -3.096245     -3.854185      9.736311
  H      -4.815455     -3.729707      8.095305
  N      -1.780952     -3.292142      4.900272
  N      -0.891792     -2.653591      5.392600
  H      -0.011137     -2.570409      4.840501
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.741905260507
  N      -2.678591     -3.104974      2.407266
  C      -1.654129     -3.852742      1.659956
  C      -1.430706     -5.212311      2.285556
  N      -2.721825     -5.672546      2.861773
  C      -3.762451     -5.841529      1.798492
  C      -5.123902     -5.775118      2.441513
  N      -5.175727     -4.620894      3.347663
  Mo     -3.359661     -4.071639      4.281789
  N      -2.503969     -5.648506      5.547929
  C      -1.832444     -6.749690      4.852123
  C      -2.555276     -6.976746      3.561526
  H      -1.872746     -7.669431      5.455282
  H      -0.765326     -6.521322      4.686197
  H      -3.556210     -7.378336      3.759503
  H      -2.020791     -7.675436      2.899103
  H      -5.896361     -5.730653      1.664676
  H      -5.332612     -6.682008      3.038675
  H      -3.684637     -5.021333      1.083127
  H      -3.588456     -6.797672      1.279925
  H      -0.704905     -3.294309      1.618921
  H      -1.986726     -3.983153      0.618713
  H      -0.697182     -5.168007      3.097986
  H      -1.076019     -5.938822      1.536391
  C      -3.076194     -1.953239      1.842503
  C      -2.566574     -1.521096      0.572294
  C      -2.996800     -0.376642     -0.060043
  C      -2.461012     -0.135881     -1.444083
  O      -1.361509     -0.533231     -1.787457
  C      -3.966837      0.480685      0.550546
  C      -4.370084      1.775538     -0.015778
  O      -3.829295      2.315216     -0.970890
  C      -4.452250      0.118444      1.791641
  C      -4.033982     -1.056881      2.458202
  C      -4.515939     -1.243532      3.763400
  O      -4.289106     -2.237503      4.512903
  C      -6.370968     -3.907152      3.324119
  C      -7.005803     -3.588508      4.540952
  C      -8.241733     -2.943974      4.613488
  C      -8.709869     -2.631257      5.990501
  O      -9.607055     -1.860622      6.280516
  C      -8.934347     -2.599896      3.425714
  C     -10.300370     -2.006621      3.382336
  O     -10.794167     -1.590575      2.343901
  C      -8.296596     -2.870080      2.216047
  C      -7.033521     -3.470434      2.124745
  C      -6.438217     -3.393702      0.777008
  O      -5.274284     -3.621262      0.471405
  C      -2.139281     -5.483378      6.842121
  C      -1.040806     -6.190135      7.418058
  C      -0.634832     -5.993306      8.723781
  C       0.532787     -6.816877      9.192481
  O       1.402285     -7.192051      8.425179
  C      -1.346790     -5.105909      9.587018
  C      -0.890788     -4.768011     10.944164
  O       0.206151     -5.060428     11.398480
  C      -2.473080     -4.476061      9.084589
  C      -2.867801     -4.620850      7.739756
  C      -4.089215     -4.047410      7.326963
  O      -4.498287     -3.988872      6.138232
  H      -1.829157     -2.110688      0.034078
  H      -3.142978      0.382003     -2.147752
  H      -5.220499      2.267348      0.516564
  H      -5.164877      0.773188      2.301383
  H      -5.140834     -0.451275      4.205573
  H      -6.513562     -3.881582      5.465425
  H      -8.121990     -3.152677      6.787199
  H     -10.857750     -1.979256      4.339057
  H      -8.805421     -2.562351      1.297893
  H      -7.156779     -3.028766      0.005354
  H      -0.443820     -6.879646      6.826699
  H       0.534143     -7.101106     10.263542
  H      -1.629987     -4.190181     11.550284
  H      -3.060549     -3.820900      9.734206
  H      -4.776457     -3.663337      8.100825
  N      -1.777361     -3.279785      4.918359
  N      -0.890442     -2.653349      5.430079
  H      -0.008729     -2.559240      4.883268
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.742054351629
  N      -2.668815     -3.097580      2.404821
  C      -1.638764     -3.844409      1.665560
  C      -1.422199     -5.205331      2.290106
  N      -2.715493     -5.663031      2.861357
  C      -3.752574     -5.827352      1.793301
  C      -5.117906     -5.759130      2.430060
  N      -5.169153     -4.610061      3.343010
  Mo     -3.355524     -4.058480      4.277290
  N      -2.506327     -5.643469      5.547079
  C      -1.839557     -6.749026      4.854215
  C      -2.556805     -6.968498      3.560602
  H      -1.892637     -7.669139      5.456018
  H      -0.769460     -6.530284      4.694808
  H      -3.560330     -7.364973      3.755523
  H      -2.024143     -7.669695      2.899243
  H      -5.884857     -5.704912      1.648263
  H      -5.337671     -6.668760      3.019002
  H      -3.668764     -5.006849      1.078955
  H      -3.577511     -6.783602      1.275087
  H      -0.688594     -3.286829      1.635402
  H      -1.961784     -3.972599      0.620908
  H      -0.691016     -5.166407      3.104712
  H      -1.067673     -5.930650      1.539670
  C      -3.068157     -1.950674      1.833731
  C      -2.549126     -1.518579      0.567614
  C      -2.987385     -0.383114     -0.075381
  C      -2.438452     -0.142315     -1.453892
  O      -1.329790     -0.526902     -1.781799
  C      -3.974505      0.465549      0.520339
  C      -4.388327      1.751076     -0.059337
  O      -3.849890      2.287902     -1.017418
  C      -4.464364      0.106953      1.760684
  C      -4.036525     -1.058297      2.438104
  C      -4.517302     -1.237423      3.744010
  O      -4.278110     -2.222188      4.503694
  C      -6.366342     -3.898831      3.330214
  C      -7.002200     -3.604543      4.552421
  C      -8.239604     -2.964846      4.635536
  C      -8.710599     -2.678003      6.017273
  O      -9.610371     -1.915587      6.320884
  C      -8.932603     -2.601728      3.453578
  C     -10.300179     -2.010762      3.419675
  O     -10.792879     -1.572152      2.390184
  C      -8.296531     -2.852802      2.238828
  C      -7.032530     -3.450261      2.137126
  C      -6.442479     -3.363482      0.787386
  O      -5.280630     -3.592492      0.473348
  C      -2.143457     -5.479939      6.841384
  C      -1.052074     -6.195841      7.420123
  C      -0.648108     -6.004035      8.727541
  C       0.511052     -6.838471      9.197846
  O       1.376378     -7.225702      8.431822
  C      -1.355460     -5.111934      9.589989
  C      -0.902380     -4.782919     10.950312
  O       0.193867     -5.077066     11.405128
  C      -2.474420     -4.472013      9.084362
  C      -2.866892     -4.612757      7.738444
  C      -4.083354     -4.031157      7.323790
  O      -4.491350     -3.974054      6.133589
  H      -1.796379     -2.100423      0.041779
  H      -3.121969      0.354931     -2.170807
  H      -5.252918      2.233593      0.458882
  H      -5.187545      0.757668      2.260834
  H      -5.149591     -0.448370      4.180687
  H      -6.510408     -3.913087      5.472193
  H      -8.125569     -3.216371      6.804978
  H     -10.856846     -1.999598      4.377293
  H      -8.808347     -2.534440      1.325933
  H      -7.162348     -2.982043      0.024868
  H      -0.461339     -6.893290      6.831100
  H       0.508667     -7.120365     10.269708
  H      -1.634274     -4.189298     11.550322
  H      -3.058551     -3.812441      9.732687
  H      -4.768310     -3.638831      8.095239
  N      -1.776989     -3.267980      4.916282
  N      -0.891230     -2.640248      5.427762
  H      -0.007290     -2.543223      4.885051
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.742092890170
  N      -2.651294     -3.084122      2.401732
  C      -1.603065     -3.825868      1.683886
  C      -1.403311     -5.191803      2.304169
  N      -2.703934     -5.643975      2.861045
  C      -3.733435     -5.797557      1.783385
  C      -5.104549     -5.731048      2.410245
  N      -5.155809     -4.593071      3.337279
  Mo     -3.347063     -4.033964      4.269672
  N      -2.511901     -5.633612      5.545285
  C      -1.854677     -6.747435      4.856673
  C      -2.562615     -6.952486      3.556492
  H      -1.931082     -7.668618      5.454562
  H      -0.779391     -6.546723      4.709717
  H      -3.571679     -7.338576      3.743660
  H      -2.033554     -7.658292      2.897037
  H      -5.861928     -5.659635      1.620401
  H      -5.341179     -6.647515      2.981717
  H      -3.641462     -4.973324      1.074541
  H      -3.554751     -6.751373      1.261668
  H      -0.651780     -3.269115      1.682349
  H      -1.899291     -3.947463      0.630644
  H      -0.679229     -5.165201      3.125362
  H      -1.046911     -5.914025      1.551415
  C      -3.056042     -1.947355      1.816309
  C      -2.517573     -1.511420      0.559605
  C      -2.975265     -0.396254     -0.105722
  C      -2.402012     -0.152213     -1.473227
  O      -1.271810     -0.497993     -1.769897
  C      -4.000336      0.429473      0.458222
  C      -4.438363      1.693229     -0.149679
  O      -3.893759      2.233404     -1.102414
  C      -4.500155      0.075791      1.695977
  C      -4.051029     -1.067480      2.395447
  C      -4.533609     -1.234637      3.701095
  O      -4.267247     -2.197828      4.481844
  C      -6.357695     -3.887966      3.342310
  C      -6.995679     -3.636711      4.572458
  C      -8.233452     -3.001770      4.674953
  C      -8.709787     -2.762337      6.063817
  O      -9.604900     -2.004923      6.392550
  C      -8.924855     -2.600104      3.504553
  C     -10.292585     -2.008167      3.488039
  O     -10.775219     -1.513060      2.479928
  C      -8.291524     -2.817194      2.281709
  C      -7.028270     -3.413765      2.161311
  C      -6.448229     -3.310757      0.808208
  O      -5.295618     -3.559920      0.475256
  C      -2.151242     -5.473278      6.840091
  C      -1.073521     -6.206202      7.423866
  C      -0.670790     -6.021541      8.733131
  C       0.472239     -6.875581      9.205881
  O       1.327314     -7.287820      8.441404
  C      -1.366596     -5.117960      9.593991
  C      -0.914928     -4.801514     10.957539
  O       0.160293     -5.143093     11.428933
  C      -2.472367     -4.460050      9.083437
  C      -2.862338     -4.594832      7.736197
  C      -4.068449     -3.996364      7.318462
  O      -4.474831     -3.941406      6.126197
  H      -1.731843     -2.072985      0.060176
  H      -3.087455      0.306939     -2.213486
  H      -5.322887      2.161391      0.348212
  H      -5.247517      0.714575      2.175686
  H      -5.185895     -0.454860      4.123864
  H      -6.505571     -3.974771      5.482803
  H      -8.125817     -3.326364      6.834520
  H     -10.844906     -2.017720      4.448434
  H      -8.806480     -2.476415      1.378741
  H      -7.170435     -2.902832      0.061636
  H      -0.494736     -6.917664      6.838602
  H       0.461763     -7.154980     10.278634
  H      -1.650645     -4.219188     11.564336
  H      -3.048415     -3.790579      9.728986
  H      -4.748127     -3.587945      8.085790
  N      -1.772831     -3.242760      4.914419
  N      -0.889911     -2.612802      5.426988
  H       0.001957     -2.520914      4.897856
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.742269558949
  N      -2.640697     -3.077095      2.404293
  C      -1.575091     -3.813301      1.704931
  C      -1.391123     -5.185356      2.319427
  N      -2.700858     -5.631193      2.861182
  C      -3.724621     -5.772459      1.776509
  C      -5.097035     -5.712200      2.399229
  N      -5.148258     -4.584670      3.339116
  Mo     -3.342385     -4.022223      4.269472
  N      -2.519626     -5.630780      5.545471
  C      -1.870692     -6.749501      4.855613
  C      -2.574930     -6.943489      3.549907
  H      -1.960127     -7.672633      5.448597
  H      -0.792554     -6.559762      4.715887
  H      -3.588417     -7.321846      3.729125
  H      -2.048518     -7.651326      2.890570
  H      -5.850198     -5.629415      1.606624
  H      -5.339275     -6.635600      2.956873
  H      -3.630263     -4.940610      1.077026
  H      -3.543573     -6.720607      1.245416
  H      -0.623456     -3.257433      1.728138
  H      -1.847415     -3.927438      0.644825
  H      -0.675098     -5.169121      3.148018
  H      -1.031780     -5.905610      1.565962
  C      -3.049780     -1.946689      1.808772
  C      -2.499211     -1.506198      0.558524
  C      -2.970371     -0.405204     -0.121284
  C      -2.383385     -0.158189     -1.482295
  O      -1.237820     -0.469394     -1.758114
  C      -4.020357      0.403190      0.421587
  C      -4.473881      1.652120     -0.204088
  O      -3.927380      2.192278     -1.155746
  C      -4.527914      0.050729      1.656698
  C      -4.065230     -1.078073      2.370203
  C      -4.552624     -1.240657      3.674641
  O      -4.269262     -2.188506      4.467890
  C      -6.354052     -3.884319      3.351900
  C      -6.997618     -3.657842      4.583409
  C      -8.234350     -3.022310      4.694281
  C      -8.717360     -2.811538      6.085324
  O      -9.615077     -2.062479      6.425405
  C      -8.918661     -2.592928      3.529779
  C     -10.283110     -1.993529      3.520320
  O     -10.764976     -1.488669      2.516843
  C      -8.281176     -2.787843      2.305332
  C      -7.019835     -3.387003      2.177695
  C      -6.438566     -3.267069      0.826605
  O      -5.291773     -3.530842      0.486444
  C      -2.158053     -5.474985      6.840721
  C      -1.090979     -6.221921      7.426344
  C      -0.684058     -6.040250      8.734591
  C       0.443980     -6.912770      9.207905
  O       1.296799     -7.334052      8.445758
  C      -1.365424     -5.123834      9.594682
  C      -0.908740     -4.811267     10.957143
  O       0.172181     -5.145209     11.420845
  C      -2.462263     -4.452091      9.083271
  C      -2.855574     -4.584850      7.736753
  C      -4.053309     -3.970578      7.319706
  O      -4.461644     -3.914551      6.128192
  H      -1.692764     -2.052716      0.076190
  H      -3.069283      0.278822     -2.235588
  H      -5.375122      2.106945      0.275747
  H      -5.291904      0.679592      2.122895
  H      -5.221086     -0.468472      4.086036
  H      -6.511911     -4.014853      5.488705
  H      -8.144669     -3.400410      6.845841
  H     -10.848996     -2.042447      4.471603
  H      -8.791199     -2.427374      1.407342
  H      -7.157181     -2.839595      0.087584
  H      -0.522798     -6.942889      6.842752
  H       0.429885     -7.188407     10.281455
  H      -1.626142     -4.197419     11.554673
  H      -3.028226     -3.772674      9.727216
  H      -4.725560     -3.549553      8.086770
  N      -1.767280     -3.232727      4.921561
  N      -0.885051     -2.607232      5.440308
  H       0.012261     -2.521872      4.921582
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.742318134475
  N      -2.649537     -3.081427      2.402744
  C      -1.588450     -3.817673      1.696980
  C      -1.398722     -5.189131      2.310571
  N      -2.703668     -5.637975      2.860088
  C      -3.730952     -5.786099      1.779675
  C      -5.101551     -5.724381      2.406617
  N      -5.153995     -4.590554      3.338480
  Mo     -3.346534     -4.027342      4.268536
  N      -2.520939     -5.632552      5.543904
  C      -1.866182     -6.748774      4.855321
  C      -2.569756     -6.948775      3.551310
  H      -1.947411     -7.670958      5.450913
  H      -0.789599     -6.551993      4.712880
  H      -3.580838     -7.332550      3.732109
  H      -2.039725     -7.654392      2.892588
  H      -5.857378     -5.650040      1.615601
  H      -5.337323     -6.644662      2.972163
  H      -3.640814     -4.956459      1.076527
  H      -3.551217     -6.735931      1.251462
  H      -0.636903     -3.261648      1.715741
  H      -1.866648     -3.930595      0.638394
  H      -0.677062     -5.170524      3.134390
  H      -1.042708     -5.908990      1.555249
  C      -3.051310     -1.945032      1.813371
  C      -2.503611     -1.507211      0.561155
  C      -2.963572     -0.397406     -0.111444
  C      -2.382408     -0.155518     -1.475912
  O      -1.245371     -0.488111     -1.761802
  C      -3.998799      0.423586      0.441394
  C      -4.439206      1.682502     -0.173855
  O      -3.890028      2.222225     -1.124321
  C      -4.506300      0.070036      1.676299
  C      -4.055481     -1.068660      2.382316
  C      -4.546794     -1.237486      3.684555
  O      -4.274434     -2.193640      4.470718
  C      -6.361891     -3.894495      3.347527
  C      -7.002560     -3.657609      4.578807
  C      -8.238882     -3.020461      4.688480
  C      -8.717339     -2.798344      6.079233
  O      -9.612662     -2.044563      6.415119
  C      -8.925336     -2.599028      3.522222
  C     -10.287819     -1.995588      3.512103
  O     -10.771204     -1.499729      2.504691
  C      -8.290508     -2.804415      2.298056
  C      -7.030539     -3.405997      2.171806
  C      -6.452488     -3.298866      0.818195
  O      -5.305866     -3.564381      0.479479
  C      -2.158585     -5.474666      6.838976
  C      -1.086623     -6.214763      7.423597
  C      -0.678911     -6.029172      8.730823
  C       0.455801     -6.892856      9.203789
  O       1.311868     -7.306828      8.441041
  C      -1.364949     -5.116242      9.590935
  C      -0.908481     -4.797686     10.951933
  O       0.174644     -5.124974     11.415487
  C      -2.467589     -4.452564      9.080769
  C      -2.861702     -4.588708      7.734888
  C      -4.062960     -3.980688      7.317088
  O      -4.469009     -3.922798      6.125569
  H      -1.709276     -2.064298      0.070712
  H      -3.066025      0.296130     -2.222457
  H      -5.331006      2.146656      0.314369
  H      -5.260965      0.705188      2.148992
  H      -5.212619     -0.463778      4.098089
  H      -6.513105     -4.007029      5.485244
  H      -8.143226     -3.381682      6.842773
  H     -10.853825     -2.040214      4.463406
  H      -8.801652     -2.449462      1.398511
  H      -7.170579     -2.874511      0.076805
  H      -0.513869     -6.931390      6.839270
  H       0.443158     -7.170660     10.276702
  H      -1.629762     -4.188620     11.549567
  H      -3.037345     -3.776941      9.725311
  H      -4.739142     -3.566403      8.084674
  N      -1.769344     -3.239344      4.916649
  N      -0.885289     -2.612731      5.430848
  H       0.008815     -2.521622      4.906120
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.742334473436
  N      -2.645498     -3.078649      2.401653
  C      -1.577082     -3.812951      1.704529
  C      -1.394295     -5.187258      2.315027
  N      -2.702287     -5.632164      2.859154
  C      -3.726880     -5.775178      1.775495
  C      -5.098794     -5.714778      2.399932
  N      -5.151474     -4.585294      3.337046
  Mo     -3.345670     -4.020838      4.266559
  N      -2.525362     -5.628135      5.542508
  C      -1.875698     -6.748637      4.855685
  C      -2.575413     -6.944397      3.549279
  H      -1.963574     -7.670187      5.451267
  H      -0.797578     -6.557876      4.716579
  H      -3.588204     -7.325171      3.725961
  H      -2.045322     -7.650762      2.891415
  H      -5.852497     -5.635145      1.607377
  H      -5.336937     -6.637658      2.960310
  H      -3.635211     -4.941877      1.076418
  H      -3.547006     -6.722594      1.243120
  H      -0.625553     -3.257493      1.735856
  H      -1.844369     -3.921788      0.642877
  H      -0.674975     -5.173527      3.140983
  H      -1.039086     -5.906671      1.558962
  C      -3.046725     -1.944119      1.807690
  C      -2.492677     -1.506483      0.558234
  C      -2.954719     -0.401545     -0.120732
  C      -2.365136     -0.160105     -1.481758
  O      -1.223520     -0.485185     -1.757804
  C      -3.998207      0.415068      0.422657
  C      -4.442092      1.669142     -0.199863
  O      -3.890174      2.207702     -1.149487
  C      -4.510954      0.063044      1.655948
  C      -4.058030     -1.070734      2.368598
  C      -4.552496     -1.236987      3.670342
  O      -4.274469     -2.186916      4.461351
  C      -6.363720     -3.896050      3.352263
  C      -7.007006     -3.676925      4.585174
  C      -8.244270     -3.042246      4.701743
  C      -8.725522     -2.840150      6.094627
  O      -9.620435     -2.089590      6.438688
  C      -8.927979     -2.604206      3.540074
  C     -10.289281     -1.997820      3.536106
  O     -10.766634     -1.481389      2.536145
  C      -8.291028     -2.793885      2.314465
  C      -7.031387     -3.394559      2.182022
  C      -6.453464     -3.275849      0.829074
  O      -5.309168     -3.545958      0.486751
  C      -2.162492     -5.471875      6.837706
  C      -1.095535     -6.218343      7.423545
  C      -0.685977     -6.032841      8.730019
  C       0.443554     -6.902161      9.204843
  O       1.296307     -7.323994      8.442579
  C      -1.365507     -5.113781      9.588611
  C      -0.906170     -4.794887     10.948414
  O       0.172851     -5.133030     11.413920
  C      -2.464382     -4.444250      9.077919
  C      -2.860421     -4.580479      7.732521
  C      -4.058175     -3.965544      7.314453
  O      -4.464687     -3.906333      6.123371
  H      -1.690997     -2.059685      0.075464
  H      -3.046942      0.282748     -2.235318
  H      -5.337904      2.131675      0.282413
  H      -5.271234      0.695935      2.122666
  H      -5.225066     -0.465770      4.077956
  H      -6.517813     -4.037508      5.487527
  H      -8.153112     -3.434175      6.851073
  H     -10.858616     -2.057158      4.484527
  H      -8.800484     -2.427090      1.418704
  H      -7.168921     -2.838514      0.092639
  H      -0.527422     -6.939862      6.840564
  H       0.429430     -7.177621     10.278383
  H      -1.624132     -4.181795     11.545906
  H      -3.029778     -3.764272      9.721738
  H      -4.731262     -3.546189      8.082128
  N      -1.767769     -3.235771      4.918548
  N      -0.883130     -2.613486      5.436816
  H       0.009780     -2.513448      4.910978
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.742376220715
  N      -2.643355     -3.076878      2.396650
  C      -1.568271     -3.809934      1.707536
  C      -1.391634     -5.187223      2.314565
  N      -2.701254     -5.628017      2.856241
  C      -3.724844     -5.768787      1.771397
  C      -5.097272     -5.707814      2.394868
  N      -5.148258     -4.580910      3.335242
  Mo     -3.344160     -4.012548      4.260738
  N      -2.530988     -5.621231      5.539908
  C      -1.884147     -6.745286      4.856074
  C      -2.579335     -6.940172      3.547142
  H      -1.976695     -7.665687      5.452575
  H      -0.804830     -6.558263      4.720348
  H      -3.593311     -7.319664      3.719471
  H      -2.047499     -7.647154      2.891363
  H      -5.849478     -5.623547      1.601394
  H      -5.337841     -6.632301      2.951694
  H      -3.632191     -4.934112      1.073984
  H      -3.545764     -6.715392      1.237476
  H      -0.616949     -3.254982      1.751246
  H      -1.825366     -3.914815      0.643212
  H      -0.672567     -5.178605      3.140814
  H      -1.039204     -5.906136      1.556721
  C      -3.041827     -1.942780      1.798708
  C      -2.479910     -1.504845      0.552827
  C      -2.940631     -0.402350     -0.131108
  C      -2.340885     -0.160413     -1.487799
  O      -1.196264     -0.482584     -1.754510
  C      -3.990664      0.411488      0.403250
  C      -4.435009      1.662804     -0.224485
  O      -3.879543      2.200624     -1.172504
  C      -4.510589      0.059923      1.633698
  C      -4.058727     -1.070759      2.351655
  C      -4.558757     -1.235479      3.651660
  O      -4.275427     -2.179444      4.447204
  C      -6.365623     -3.899678      3.358772
  C      -7.011662     -3.704251      4.593824
  C      -8.249973     -3.072940      4.719966
  C      -8.734744     -2.897653      6.115278
  O      -9.629689     -2.152315      6.470368
  C      -8.930580     -2.612939      3.565131
  C     -10.290192     -2.002395      3.570166
  O     -10.759477     -1.457438      2.581638
  C      -8.292307     -2.782844      2.337327
  C      -7.033295     -3.382599      2.195923
  C      -6.457777     -3.251872      0.842691
  O      -5.317967     -3.531053      0.493398
  C      -2.168651     -5.465692      6.835607
  C      -1.107077     -6.218047      7.423995
  C      -0.697205     -6.032754      8.730295
  C       0.425930     -6.908450      9.208358
  O       1.276936     -7.337229      8.447938
  C      -1.371072     -5.107541      9.586606
  C      -0.911002     -4.788291     10.945932
  O       0.164535     -5.133942     11.414120
  C      -2.465353     -4.432064      9.073819
  C      -2.861623     -4.568387      7.728516
  C      -4.054504     -3.945586      7.308550
  O      -4.459674     -3.884920      6.117368
  H      -1.671892     -2.054924      0.077332
  H      -3.017358      0.281924     -2.246465
  H      -5.334330      2.124300      0.252116
  H      -5.275661      0.691227      2.094742
  H      -5.238455     -0.467062      4.052867
  H      -6.523023     -4.080774      5.490030
  H      -8.165618     -3.507133      6.861667
  H     -10.863847     -2.081912      4.514432
  H      -8.800596     -2.401428      1.447029
  H      -7.171601     -2.800958      0.112890
  H      -0.543444     -6.945251      6.843545
  H       0.408994     -7.181494     10.282448
  H      -1.625633     -4.169088     11.541078
  H      -3.026881     -3.747373      9.716034
  H      -4.724966     -3.520435      8.075370
  N      -1.762443     -3.231773      4.912708
  N      -0.873377     -2.615834      5.430525
  H       0.021756     -2.522130      4.907720
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.742387764944
  N      -2.642231     -3.075636      2.393301
  C      -1.564432     -3.808550      1.707909
  C      -1.390638     -5.186816      2.314059
  N      -2.701199     -5.625473      2.854539
  C      -3.724054     -5.764739      1.769028
  C      -5.096942     -5.704345      2.391898
  N      -5.147089     -4.579369      3.334769
  Mo     -3.343813     -4.008165      4.257642
  N      -2.533871     -5.616985      5.538784
  C      -1.888846     -6.742791      4.856109
  C      -2.582092     -6.937478      3.546181
  H      -1.983776     -7.662635      5.453067
  H      -0.808949     -6.557773      4.721669
  H      -3.596730     -7.316196      3.716349
  H      -2.049388     -7.644892      2.891540
  H      -5.848484     -5.617025      1.598108
  H      -5.338682     -6.629983      2.946390
  H      -3.630563     -4.929161      1.072785
  H      -3.545049     -6.710738      1.233955
  H      -0.613354     -3.253586      1.756450
  H      -1.817368     -3.912519      0.642547
  H      -0.671975     -5.180249      3.140672
  H      -1.039382     -5.905814      1.555749
  C      -3.039008     -1.941984      1.793215
  C      -2.473049     -1.504459      0.549050
  C      -2.932086     -0.402626     -0.137271
  C      -2.326901     -0.160959     -1.491781
  O      -1.181480     -0.484067     -1.753912
  C      -3.984812      0.410509      0.392699
  C      -4.428850      1.661121     -0.236904
  O      -3.871680      2.199392     -1.183661
  C      -4.508752      0.059113      1.621528
  C      -4.058215     -1.070273      2.342055
  C      -4.560604     -1.233232      3.641525
  O      -4.275961     -2.174736      4.439272
  C      -6.366694     -3.901534      3.363191
  C      -7.014417     -3.719766      4.599226
  C      -8.253496     -3.090776      4.730113
  C      -8.740835     -2.930625      6.126386
  O      -9.636466     -2.188978      6.487455
  C      -8.932292     -2.618862      3.579134
  C     -10.291523     -2.007100      3.588704
  O     -10.757125     -1.447869      2.606493
  C      -8.293166     -2.777240      2.350298
  C      -7.034133     -3.375916      2.204308
  C      -6.459437     -3.238828      0.851245
  O      -5.321486     -3.521732      0.499020
  C      -2.171766     -5.461639      6.834615
  C      -1.113029     -6.217252      7.424287
  C      -0.703477     -6.032615      8.730793
  C       0.415810     -6.912389      9.210665
  O       1.265520     -7.345488      8.451266
  C      -1.374373     -5.104301      9.585897
  C      -0.914045     -4.785226     10.945221
  O       0.160398     -5.133250     11.414190
  C      -2.465800     -4.425214      9.071893
  C      -2.861842     -4.561054      7.726472
  C      -4.051819     -3.933220      7.305897
  O      -4.456953     -3.871155      6.114787
  H      -1.662682     -2.053866      0.076806
  H      -3.000025      0.281804     -2.253074
  H      -5.330844      2.121029      0.236192
  H      -5.275947      0.689998      2.079666
  H      -5.242338     -0.465064      4.039734
  H      -6.526363     -4.105146      5.491998
  H      -8.173193     -3.548081      6.867234
  H     -10.868328     -2.099436      4.529890
  H      -8.800985     -2.388180      1.463044
  H      -7.171716     -2.779639      0.125131
  H      -0.552203     -6.947869      6.845431
  H       0.397389     -7.183952     10.285086
  H      -1.626643     -4.162365     11.538989
  H      -3.025013     -3.737854      9.713284
  H      -4.720045     -3.504522      8.072672
  N      -1.760260     -3.230788      4.909042
  N      -0.867747     -2.620081      5.426976
  H       0.025822     -2.525115      4.901944
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.444786968558
  N      -2.642569     -3.074875      2.385226
  C      -1.562708     -3.808772      1.703550
  C      -1.391171     -5.187276      2.309933
  N      -2.702024     -5.623584      2.850618
  C      -3.724495     -5.763176      1.765102
  C      -5.097959     -5.704067      2.387647
  N      -5.146842     -4.581039      3.333282
  Mo     -3.345291     -4.002676      4.250415
  N      -2.538487     -5.608966      5.535972
  C      -1.894432     -6.736999      4.856063
  C      -2.585021     -6.934168      3.545345
  H      -1.991350     -7.655434      5.454837
  H      -0.814050     -6.553522      4.722865
  H      -3.600084     -7.312765      3.713108
  H      -2.050296     -7.642423      2.893209
  H      -5.849023     -5.613087      1.593794
  H      -5.340593     -6.630992      2.939590
  H      -3.630526     -4.927471      1.069155
  H      -3.545047     -6.709087      1.229839
  H      -0.612081     -3.253396      1.755748
  H      -1.812338     -3.913211      0.637471
  H      -0.672204     -5.182075      3.136268
  H      -1.041787     -5.906903      1.551335
  C      -3.034627     -1.940536      1.782844
  C      -2.462433     -1.504325      0.541154
  C      -2.915138     -0.400508     -0.146787
  C      -2.301325     -0.158629     -1.497643
  O      -1.157295     -0.490394     -1.755107
  C      -3.968606      0.414448      0.378408
  C      -4.408953      1.666381     -0.251613
  O      -3.848624      2.205652     -1.195859
  C      -4.499108      0.063241      1.604546
  C      -4.054136     -1.066797      2.326984
  C      -4.560829     -1.227423      3.625143
  O      -4.278286     -2.167882      4.424650
  C      -6.369804     -3.908300      3.370658
  C      -7.018931     -3.748967      4.608618
  C      -8.258683     -3.122943      4.748156
  C      -8.749229     -2.987391      6.145971
  O      -9.645630     -2.251881      6.517577
  C      -8.935047     -2.630856      3.604488
  C     -10.293432     -2.016522      3.622638
  O     -10.753265     -1.433098      2.652012
  C      -8.295891     -2.770394      2.373475
  C      -7.037316     -3.368205      2.218945
  C      -6.464833     -3.221394      0.865887
  O      -5.330694     -3.512053      0.507757
  C      -2.177647     -5.452691      6.832182
  C      -1.122146     -6.211359      7.424118
  C      -0.714497     -6.027351      8.731442
  C       0.400202     -6.911493      9.214563
  O       1.248195     -7.350752      8.456845
  C      -1.383261     -5.095900      9.584415
  C      -0.924421     -4.777069     10.944482
  O       0.148734     -5.126573     11.415226
  C      -2.470956     -4.412864      9.067841
  C      -2.865158     -4.548261      7.721818
  C      -4.050959     -3.913923      7.299540
  O      -4.455200     -3.849125      6.108191
  H      -1.651342     -2.055189      0.071925
  H      -2.966273      0.293922     -2.260218
  H      -5.312849      2.125843      0.218423
  H      -5.267519      0.695191      2.059258
  H      -5.242592     -0.457663      4.020089
  H      -6.531625     -4.149552      5.495094
  H      -8.184315     -3.618787      6.876962
  H     -10.875063     -2.130172      4.558569
  H      -8.803457     -2.368357      1.491897
  H      -7.174949     -2.748880      0.146279
  H      -0.564070     -6.946477      6.847757
  H       0.380428     -7.179588     10.289817
  H      -1.635568     -4.150259     11.535855
  H      -3.028194     -3.722520      9.707748
  H      -4.716613     -3.480704      8.065942
  N      -1.757388     -3.229982      4.898810
  N      -0.857185     -2.629869      5.415858
  H       0.034308     -2.539126      4.886913
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.742368832179
  N      -2.644302     -3.073451      2.359348
  C      -1.557957     -3.810289      1.689440
  C      -1.393661     -5.189616      2.296310
  N      -2.705504     -5.618665      2.837495
  C      -3.726842     -5.759232      1.752018
  C      -5.102334     -5.704011      2.373722
  N      -5.147100     -4.587024      3.328146
  Mo     -3.351114     -3.986735      4.226692
  N      -2.554342     -5.584718      5.526225
  C      -1.912955     -6.719555      4.855177
  C      -2.594937     -6.924729      3.541936
  H      -2.015963     -7.633529      5.459629
  H      -0.831093     -6.540633      4.726045
  H      -3.611202     -7.303309      3.701927
  H      -2.053535     -7.635408      2.897815
  H      -5.851874     -5.601294      1.579792
  H      -5.347838     -6.634959      2.917560
  H      -3.631369     -4.923166      1.056963
  H      -3.546059     -6.704889      1.216159
  H      -0.608887     -3.253558      1.753315
  H      -1.797053     -3.916139      0.621138
  H      -0.673817     -5.188931      3.121822
  H      -1.050142     -5.911012      1.536650
  C      -3.020762     -1.936594      1.750281
  C      -2.428303     -1.504261      0.517125
  C      -2.859808     -0.393506     -0.175099
  C      -2.217860     -0.150824     -1.513445
  O      -1.079253     -0.511245     -1.756045
  C      -3.915095      0.427641      0.335002
  C      -4.342686      1.684471     -0.295495
  O      -3.771718      2.227291     -1.231064
  C      -4.467111      0.076543      1.551858
  C      -4.040848     -1.056232      2.279583
  C      -4.561844     -1.210008      3.573093
  O      -4.286751     -2.147719      4.377675
  C      -6.380066     -3.930543      3.394254
  C      -7.032816     -3.843085      4.636091
  C      -8.274150     -3.226479      4.803810
  C      -8.774188     -3.169887      6.203879
  O      -9.672296     -2.454505      6.609279
  C      -8.942905     -2.669664      3.686500
  C     -10.298034     -2.046903      3.733679
  O     -10.739284     -1.387152      2.804725
  C      -8.304398     -2.748650      2.450061
  C      -7.047861     -3.343759      2.267237
  C      -6.483077     -3.165430      0.914397
  O      -5.362248     -3.480527      0.535433
  C      -2.197638     -5.424955      6.823621
  C      -1.151836     -6.192074      7.423047
  C      -0.749590     -6.008062      8.732504
  C       0.350955     -6.904805      9.226595
  O       1.192891     -7.364473      8.474438
  C      -1.411279     -5.065651      9.577661
  C      -0.956767     -4.745504     10.939411
  O       0.112595     -5.098588     11.415849
  C      -2.487421     -4.371942      9.052614
  C      -2.877092     -4.508115      7.705722
  C      -4.049620     -3.853913      7.277858
  O      -4.450554     -3.780709      6.085628
  H      -1.615208     -2.059974      0.057383
  H      -2.855231      0.333891     -2.279325
  H      -5.252460      2.142732      0.164754
  H      -5.239110      0.712018      1.995770
  H      -5.243465     -0.435141      3.957758
  H      -6.547710     -4.292377      5.500180
  H      -8.218142     -3.845523      6.900925
  H     -10.894839     -2.227423      4.649539
  H      -8.811273     -2.304840      1.588398
  H      -7.185884     -2.650203      0.217427
  H      -0.602549     -6.941689      6.855216
  H       0.327879     -7.160138     10.304846
  H      -1.663107     -4.105523     11.522470
  H      -3.038333     -3.671837      9.687300
  H      -4.707006     -3.406318      8.042909
  N      -1.750329     -3.228732      4.867333
  N      -0.826898     -2.663267      5.382571
  H       0.058386     -2.585257      4.842376
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.742162265714
  N      -2.633182     -3.068889      2.380587
  C      -1.545748     -3.802911      1.711335
  C      -1.385455     -5.182673      2.320891
  N      -2.703330     -5.611663      2.852149
  C      -3.722298     -5.746679      1.760587
  C      -5.092530     -5.687910      2.380008
  N      -5.143302     -4.572335      3.329756
  Mo     -3.341054     -3.988482      4.248697
  N      -2.546767     -5.609776      5.536941
  C      -1.905749     -6.738733      4.855527
  C      -2.595785     -6.924609      3.540445
  H      -2.011980     -7.661055      5.446983
  H      -0.823702     -6.562611      4.729138
  H      -3.613573     -7.295190      3.708102
  H      -2.067876     -7.637588      2.888106
  H      -5.841145     -5.594400      1.583443
  H      -5.339904     -6.618164      2.924135
  H      -3.630431     -4.907617      1.066919
  H      -3.541014     -6.689947      1.222546
  H      -0.592197     -3.253743      1.772974
  H      -1.781692     -3.902910      0.641926
  H      -0.672717     -5.181504      3.152985
  H      -1.031476     -5.904461      1.566468
  C      -3.021346     -1.934413      1.776515
  C      -2.440559     -1.496159      0.539388
  C      -2.896035     -0.399885     -0.155412
  C      -2.274103     -0.162042     -1.501324
  O      -1.123534     -0.479129     -1.747294
  C      -3.959131      0.413054      0.357555
  C      -4.396722      1.658854     -0.284649
  O      -3.824467      2.195137     -1.223659
  C      -4.495725      0.065835      1.582224
  C      -4.047400     -1.060004      2.312093
  C      -4.563918     -1.224467      3.605566
  O      -4.280020     -2.157183      4.413305
  C      -6.372682     -3.914520      3.376106
  C      -7.017005     -3.756839      4.617365
  C      -8.258265     -3.135481      4.765916
  C      -8.739497     -2.997706      6.166199
  O      -9.629799     -2.258756      6.544488
  C      -8.945167     -2.647891      3.626006
  C     -10.306357     -2.043211      3.653290
  O     -10.777288     -1.464834      2.684633
  C      -8.310824     -2.785565      2.391562
  C      -7.051200     -3.377690      2.230081
  C      -6.488969     -3.228876      0.872773
  O      -5.358555     -3.517506      0.502876
  C      -2.182869     -5.454996      6.831514
  C      -1.133701     -6.220011      7.426237
  C      -0.721368     -6.037634      8.731072
  C       0.387171     -6.929443      9.209014
  O       1.230606     -7.375629      8.449434
  C      -1.383380     -5.099948      9.586149
  C      -0.921085     -4.783565     10.944328
  O       0.142671     -5.153348     11.421385
  C      -2.469103     -4.412730      9.069649
  C      -2.865846     -4.547177      7.723519
  C      -4.047278     -3.905401      7.299111
  O      -4.448469     -3.842149      6.107758
  H      -1.619688     -2.041551      0.080673
  H      -2.940833      0.270733     -2.274181
  H      -5.303650      2.121179      0.176424
  H      -5.268346      0.697326      2.029571
  H      -5.263381     -0.465789      3.992808
  H      -6.522534     -4.152037      5.502602
  H      -8.165593     -3.624021      6.895378
  H     -10.878880     -2.158538      4.594364
  H      -8.824922     -2.385915      1.512812
  H      -7.205016     -2.751305      0.161774
  H      -0.577709     -6.951589      6.849238
  H       0.362478     -7.202702     10.282775
  H      -1.634257     -4.163253     11.540192
  H      -3.023599     -3.718886      9.708390
  H      -4.712704     -3.463211      8.061263
  N      -1.762907     -3.209160      4.897678
  N      -0.873892     -2.586346      5.407304
  H       0.015690     -2.474050      4.876429
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.742443594698
  N      -2.641945     -3.073377      2.367272
  C      -1.559926     -3.811526      1.692914
  C      -1.393516     -5.188746      2.303627
  N      -2.706271     -5.619337      2.843284
  C      -3.727243     -5.760146      1.756171
  C      -5.101033     -5.704126      2.377046
  N      -5.148071     -4.586627      3.328496
  Mo     -3.350274     -3.991964      4.235502
  N      -2.548966     -5.594318      5.529749
  C      -1.906780     -6.726833      4.855398
  C      -2.594263     -6.927149      3.543376
  H      -2.008935     -7.643048      5.456751
  H      -0.825361     -6.547923      4.724940
  H      -3.610526     -7.302958      3.709493
  H      -2.059110     -7.639377      2.895904
  H      -5.850772     -5.606095      1.582500
  H      -5.346471     -6.634278      2.922297
  H      -3.633566     -4.923619      1.060916
  H      -3.545311     -6.705356      1.220461
  H      -0.608708     -3.257502      1.748105
  H      -1.804413     -3.918237      0.625850
  H      -0.675713     -5.184176      3.130997
  H      -1.045205     -5.911423      1.547418
  C      -3.021971     -1.936195      1.761867
  C      -2.437150     -1.503488      0.525022
  C      -2.875307     -0.395262     -0.165577
  C      -2.246018     -0.156013     -1.509673
  O      -1.105662     -0.506247     -1.759369
  C      -3.927641      0.426908      0.350956
  C      -4.356134      1.682684     -0.280032
  O      -3.785961      2.222850     -1.217746
  C      -4.471533      0.077622      1.571975
  C      -4.040045     -1.055740      2.297324
  C      -4.558592     -1.214179      3.591059
  O      -4.286048     -2.154685      4.393715
  C      -6.377897     -3.926360      3.385849
  C      -7.026836     -3.808026      4.627740
  C      -8.267633     -3.188007      4.786058
  C      -8.760129     -3.095307      6.186602
  O      -9.655461     -2.369744      6.579510
  C      -8.943175     -2.660526      3.658161
  C     -10.301056     -2.045221      3.695533
  O     -10.755583     -1.422521      2.747298
  C      -8.305903     -2.764303      2.422528
  C      -7.048104     -3.358982      2.250052
  C      -6.481070     -3.190707      0.897099
  O      -5.354765     -3.493587      0.525129
  C      -2.190245     -5.435516      6.826345
  C      -1.139673     -6.197677      7.422709
  C      -0.734914     -6.014056      8.731012
  C       0.373413     -6.903906      9.218002
  O       1.217726     -7.353650      8.462213
  C      -1.401855     -5.078167      9.580832
  C      -0.946738     -4.759772     10.942299
  O       0.122654     -5.113692     11.418206
  C      -2.484445     -4.390728      9.059559
  C      -2.875295     -4.526030      7.712461
  C      -4.053894     -3.881265      7.286057
  O      -4.454566     -3.811804      6.093832
  H      -1.626254     -2.059241      0.061289
  H      -2.895442      0.314369     -2.274647
  H      -5.261952      2.144501      0.184231
  H      -5.239943      0.714149      2.020171
  H      -5.241008     -0.441954      3.980259
  H      -6.539097     -4.235211      5.501638
  H      -8.197615     -3.750303      6.898473
  H     -10.887730     -2.196853      4.622988
  H      -8.814848     -2.338422      1.553096
  H      -7.188321     -2.692068      0.192347
  H      -0.583603     -6.936864      6.849540
  H       0.352457     -7.165773     10.294730
  H      -1.657997     -4.129882     11.530340
  H      -3.040117     -3.696466      9.696594
  H      -4.717154     -3.440359      8.050162
  N      -1.757596     -3.222633      4.878233
  N      -0.847067     -2.636129      5.393156
  H       0.039302     -2.545690      4.855243
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.742452648951
  N      -2.641500     -3.073100      2.367147
  C      -1.560590     -3.812461      1.692493
  C      -1.394418     -5.188943      2.304566
  N      -2.707707     -5.619314      2.843575
  C      -3.728147     -5.759799      1.755960
  C      -5.102351     -5.704863      2.376419
  N      -5.149071     -4.588567      3.329273
  Mo     -3.351496     -3.992326      4.235784
  N      -2.548950     -5.593716      5.529705
  C      -1.907682     -6.726754      4.855300
  C      -2.596497     -6.927042      3.543911
  H      -2.010165     -7.642699      5.457033
  H      -0.826244     -6.548659      4.724014
  H      -3.613040     -7.301647      3.711183
  H      -2.062740     -7.640150      2.896247
  H      -5.851942     -5.605489      1.581864
  H      -5.348281     -6.635779      2.920156
  H      -3.634361     -4.922698      1.061616
  H      -3.545312     -6.704509      1.219579
  H      -0.609034     -3.258803      1.745844
  H      -1.806147     -3.920344      0.625732
  H      -0.677499     -5.183287      3.132667
  H      -1.045155     -5.912321      1.549452
  C      -3.021048     -1.935990      1.761684
  C      -2.435988     -1.503916      0.524769
  C      -2.873366     -0.395394     -0.165952
  C      -2.244581     -0.156876     -1.510403
  O      -1.104578     -0.508039     -1.760555
  C      -3.924923      0.427531      0.350762
  C      -4.352486      1.683662     -0.280103
  O      -3.782253      2.223327     -1.218047
  C      -4.469051      0.078678      1.571831
  C      -4.038618     -1.055033      2.297094
  C      -4.558504     -1.213539      3.590297
  O      -4.288228     -2.154930      4.392882
  C      -6.378399     -3.926884      3.386776
  C      -7.028782     -3.811369      4.628057
  C      -8.269578     -3.191326      4.786178
  C      -8.763554     -3.101268      6.186388
  O      -9.659223     -2.376408      6.579861
  C      -8.943762     -2.661307      3.658730
  C     -10.301838     -2.046210      3.695769
  O     -10.756326     -1.423554      2.747517
  C      -8.305572     -2.763094      2.423426
  C      -7.047698     -3.357768      2.251159
  C      -6.479636     -3.187670      0.898895
  O      -5.353005     -3.489909      0.527388
  C      -2.189735     -5.434399      6.826165
  C      -1.138686     -6.196211      7.421986
  C      -0.733723     -6.012719      8.730312
  C       0.375018     -6.902427      9.216810
  O       1.219167     -7.351782      8.460642
  C      -1.400845     -5.077270      9.580418
  C      -0.945766     -4.759216     10.942057
  O       0.124022     -5.112401     11.417567
  C      -2.483451     -4.389657      9.059430
  C      -2.874436     -4.524759      7.712330
  C      -4.053081     -3.879841      7.286457
  O      -4.454437     -3.810513      6.094323
  H      -1.625714     -2.060469      0.060882
  H      -2.894062      0.313481     -2.275344
  H      -5.258050      2.145955      0.184244
  H      -5.237140      0.715759      2.019834
  H      -5.240009     -0.440508      3.979378
  H      -6.542686     -4.240879      5.501604
  H      -8.202171     -3.758073      6.897466
  H     -10.888627     -2.197751      4.623184
  H      -8.813789     -2.335817      1.554252
  H      -7.186351     -2.687917      0.194403
  H      -0.582234     -6.934680      6.848265
  H       0.354630     -7.164349     10.293530
  H      -1.656831     -4.129048     11.530045
  H      -3.038956     -3.695441      9.696642
  H      -4.715996     -3.438939      8.050808
  N      -1.759223     -3.221888      4.878453
  N      -0.848745     -2.636123      5.394522
  H       0.037359     -2.545832      4.856327
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.742470208999
  N      -2.642742     -3.074205      2.364689
  C      -1.566818     -3.817764      1.687039
  C      -1.398591     -5.191371      2.303965
  N      -2.711833     -5.622243      2.843296
  C      -3.731595     -5.764921      1.755211
  C      -5.106517     -5.712303      2.375143
  N      -5.152521     -4.597847      3.329714
  Mo     -3.356055     -3.995191      4.234616
  N      -2.548371     -5.592252      5.528281
  C      -1.907612     -6.726194      4.854930
  C      -2.600130     -6.928743      3.545696
  H      -2.008859     -7.640852      5.458868
  H      -0.826533     -6.548333      4.720749
  H      -3.616730     -7.301328      3.717410
  H      -2.069648     -7.644226      2.897961
  H      -5.856032     -5.611172      1.580640
  H      -5.352931     -6.644557      2.916408
  H      -3.638831     -4.927325      1.061605
  H      -3.546026     -6.709153      1.218828
  H      -0.614206     -3.265141      1.732392
  H      -1.818183     -3.929667      0.621880
  H      -0.682746     -5.180835      3.132918
  H      -1.046778     -5.916883      1.552068
  C      -3.019569     -1.935623      1.760897
  C      -2.434611     -1.505257      0.523340
  C      -2.867088     -0.393423     -0.165231
  C      -2.240895     -0.156992     -1.511177
  O      -1.103548     -0.514320     -1.765085
  C      -3.912854      0.434455      0.354923
  C      -4.333945      1.694332     -0.272685
  O      -3.762322      2.232323     -1.210723
  C      -4.457932      0.085881      1.575683
  C      -4.033419     -1.051654      2.298302
  C      -4.559491     -1.213104      3.588660
  O      -4.298373     -2.159196      4.389161
  C      -6.380798     -3.933289      3.387732
  C      -7.032212     -3.821482      4.628522
  C      -8.271740     -3.199081      4.787648
  C      -8.766472     -3.112904      6.187891
  O      -9.660085     -2.386780      6.583780
  C      -8.943646     -2.663477      3.661558
  C     -10.301062     -2.046510      3.699061
  O     -10.756566     -1.426324      2.749699
  C      -8.304860     -2.762531      2.426303
  C      -7.048028     -3.359244      2.253313
  C      -6.478100     -3.185881      0.902244
  O      -5.351279     -3.488091      0.531411
  C      -2.188583     -5.430526      6.824466
  C      -1.134427     -6.188349      7.419386
  C      -0.730438     -6.004506      8.728093
  C       0.382409     -6.889851      9.213494
  O       1.228735     -7.333955      8.456698
  C      -1.401798     -5.072878      9.578897
  C      -0.949353     -4.755077     10.941640
  O       0.121344     -5.104510     11.417787
  C      -2.486309     -4.387911      9.058075
  C      -2.876086     -4.523125      7.710511
  C      -4.056543     -3.881609      7.284680
  O      -4.457747     -3.813367      6.092213
  H      -1.628683     -2.066002      0.056908
  H      -2.889795      0.317777     -2.273922
  H      -5.236000      2.160921      0.194327
  H      -5.222777      0.725968      2.025026
  H      -5.239346     -0.438705      3.977749
  H      -6.548886     -4.255786      5.501179
  H      -8.208098     -3.774762      6.896621
  H     -10.886205     -2.193809      4.628183
  H      -8.811674     -2.331581      1.558120
  H      -7.183582     -2.683581      0.198307
  H      -0.574015     -6.922698      6.844187
  H       0.363242     -7.153387     10.289845
  H      -1.662733     -4.126936     11.529030
  H      -3.044199     -3.695943      9.695630
  H      -4.721229     -3.443014      8.048718
  N      -1.765809     -3.219302      4.875925
  N      -0.856361     -2.633027      5.393581
  H       0.030260     -2.544069      4.856024
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.742484627485
  N      -2.643237     -3.074499      2.360047
  C      -1.569821     -3.821455      1.682465
  C      -1.401931     -5.193055      2.303114
  N      -2.715862     -5.622867      2.841590
  C      -3.734312     -5.766378      1.752416
  C      -5.110060     -5.716148      2.371391
  N      -5.155530     -4.604808      3.329266
  Mo     -3.360585     -3.994762      4.231178
  N      -2.551050     -5.588683      5.525967
  C      -1.912088     -6.724812      4.854348
  C      -2.605944     -6.928390      3.546040
  H      -2.014287     -7.638143      5.460130
  H      -0.830892     -6.548805      4.719006
  H      -3.623118     -7.298384      3.720007
  H      -2.077926     -7.646288      2.898973
  H      -5.858825     -5.611741      1.576514
  H      -5.357591     -6.650432      2.908651
  H      -3.642483     -4.927542      1.060233
  H      -3.546292     -6.709640      1.215189
  H      -0.616224     -3.270235      1.724398
  H      -1.823153     -3.935753      0.617920
  H      -0.687498     -5.179494      3.133214
  H      -1.048281     -5.920460      1.553891
  C      -3.015473     -1.934421      1.756625
  C      -2.427088     -1.505685      0.520137
  C      -2.853197     -0.391047     -0.167807
  C      -2.224845     -0.156665     -1.512964
  O      -1.088716     -0.518433     -1.765952
  C      -3.895387      0.441363      0.352138
  C      -4.308819      1.704290     -0.274256
  O      -3.733073      2.240372     -1.210879
  C      -4.444634      0.093260      1.571161
  C      -4.027055     -1.047352      2.292905
  C      -4.560959     -1.210916      3.579714
  O      -4.307660     -2.159553      4.379699
  C      -6.384893     -3.941567      3.391536
  C      -7.037334     -3.841026      4.632494
  C      -8.276276     -3.218531      4.796470
  C      -8.771780     -3.144689      6.197197
  O      -9.663692     -2.420069      6.599590
  C      -8.946452     -2.671911      3.674725
  C     -10.303035     -2.053048      3.716658
  O     -10.759056     -1.428682      2.770323
  C      -8.307530     -2.761909      2.438808
  C      -7.051451     -3.358857      2.261417
  C      -6.481811     -3.179060      0.910933
  O      -5.356469     -3.483345      0.537430
  C      -2.190528     -5.424906      6.821715
  C      -1.135795     -6.181510      7.416973
  C      -0.732057     -5.996818      8.725645
  C       0.381844     -6.880680      9.211304
  O       1.229204     -7.323207      8.454756
  C      -1.404279     -5.065410      9.575974
  C      -0.952964     -4.747071     10.939022
  O       0.117167     -5.096334     11.416505
  C      -2.488716     -4.380561      9.054570
  C      -2.878065     -4.516570      7.706791
  C      -4.058357     -3.875230      7.280397
  O      -4.459706     -3.808374      6.087765
  H      -1.623493     -2.070074      0.054077
  H      -2.871134      0.320847     -2.276242
  H      -5.208851      2.175200      0.192356
  H      -5.207605      0.736112      2.019757
  H      -5.241925     -0.436141      3.966139
  H      -6.555487     -4.283894      5.501626
  H      -8.215740     -3.815044      6.899722
  H     -10.886806     -2.202477      4.646282
  H      -8.813808     -2.323813      1.573901
  H      -7.186211     -2.670351      0.210505
  H      -0.574096     -6.914740      6.841708
  H       0.362630     -7.144530     10.287577
  H      -1.666810     -4.118349     11.525248
  H      -3.046655     -3.688146      9.691582
  H      -4.722908     -3.435488      8.043840
  N      -1.771645     -3.215160      4.871868
  N      -0.862403     -2.629700      5.390893
  H       0.024997     -2.541602      4.854612
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.742528597418
  N      -2.646009     -3.076535      2.336295
  C      -1.580214     -3.836254      1.660968
  C      -1.414916     -5.201432      2.294575
  N      -2.731039     -5.625287      2.831640
  C      -3.746212     -5.773381      1.740179
  C      -5.123919     -5.730212      2.357054
  N      -5.165514     -4.629078      3.325417
  Mo     -3.376614     -3.989407      4.212231
  N      -2.564071     -5.571427      5.515024
  C      -1.931295     -6.716165      4.851769
  C      -2.627767     -6.925884      3.545869
  H      -2.037199     -7.623930      5.465207
  H      -0.849491     -6.546477      4.713490
  H      -3.646901     -7.287630      3.725680
  H      -2.106144     -7.652427      2.903302
  H      -5.870695     -5.613833      1.561624
  H      -5.375245     -6.670869      2.881404
  H      -3.658288     -4.931769      1.050852
  H      -3.550994     -6.714436      1.201704
  H      -0.623258     -3.290197      1.693341
  H      -1.838719     -3.958652      0.598266
  H      -0.704122     -5.178592      3.127589
  H      -1.057269     -5.935926      1.554164
  C      -2.997869     -1.929546      1.734055
  C      -2.392913     -1.506032      0.503679
  C      -2.790881     -0.378895     -0.180734
  C      -2.147751     -0.149343     -1.519441
  O      -1.016715     -0.531039     -1.765546
  C      -3.820375      0.470651      0.336289
  C      -4.201953      1.746166     -0.284370
  O      -3.607313      2.276485     -1.212494
  C      -4.390031      0.122737      1.545891
  C      -4.001810     -1.030434      2.263925
  C      -4.567334     -1.201244      3.536213
  O      -4.342154     -2.157928      4.334666
  C      -6.401033     -3.976119      3.409569
  C      -7.054903     -3.926309      4.651837
  C      -8.292405     -3.306860      4.839669
  C      -8.789446     -3.289401      6.241938
  O      -9.675415     -2.574943      6.674340
  C      -8.958027     -2.713070      3.739611
  C     -10.311333     -2.087628      3.804644
  O     -10.768431     -1.437096      2.876799
  C      -8.320599     -2.760762      2.500436
  C      -7.067310     -3.356282      2.300776
  C      -6.501636     -3.148042      0.952171
  O      -5.384119     -3.462514      0.564313
  C      -2.202312     -5.399527      6.809283
  C      -1.148438     -6.153968      7.408689
  C      -0.747266     -5.965473      8.717561
  C       0.366631     -6.846870      9.207734
  O       1.217368     -7.288240      8.454331
  C      -1.420895     -5.031403      9.563671
  C      -0.974543     -4.710078     10.927823
  O       0.091960     -5.060890     11.412104
  C      -2.502308     -4.344881      9.037509
  C      -2.888842     -4.484913      7.688780
  C      -4.065760     -3.840827      7.257926
  O      -4.466426     -3.779282      6.064388
  H      -1.597556     -2.083971      0.040228
  H      -2.779008      0.343953     -2.285362
  H      -5.095823      2.232664      0.178176
  H      -5.146917      0.775649      1.990354
  H      -5.253724     -0.425233      3.910693
  H      -6.575816     -4.405814      5.503014
  H      -8.240225     -3.994469      6.915127
  H     -10.890641     -2.255671      4.733827
  H      -8.826773     -2.291614      1.651906
  H      -7.201586     -2.609917      0.269436
  H      -0.584297     -6.887113      6.836084
  H       0.344441     -7.110017     10.284134
  H      -1.689249     -4.076660     11.508030
  H      -3.059328     -3.648295      9.670748
  H      -4.728573     -3.392986      8.017993
  N      -1.790729     -3.199360      4.848477
  N      -0.878798     -2.619246      5.368886
  H       0.009213     -2.532569      4.833485
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.742575493764
  N      -2.649472     -3.079206      2.305877
  C      -1.591040     -3.852173      1.633823
  C      -1.429488     -5.210960      2.280421
  N      -2.747454     -5.626550      2.817831
  C      -3.760386     -5.779396      1.725125
  C      -5.139174     -5.741297      2.340967
  N      -5.175556     -4.649685      3.319025
  Mo     -3.393030     -3.980642      4.187397
  N      -2.581039     -5.550240      5.501229
  C      -1.953880     -6.704150      4.847758
  C      -2.650852     -6.921364      3.543387
  H      -2.063902     -7.606019      5.469044
  H      -0.871337     -6.540648      4.707987
  H      -3.671714     -7.276026      3.727213
  H      -2.133510     -7.656342      2.906995
  H      -5.884437     -5.612840      1.545541
  H      -5.394414     -6.687490      2.853481
  H      -3.676206     -4.935963      1.037212
  H      -3.559819     -6.718978      1.186182
  H      -0.630491     -3.312057      1.657740
  H      -1.854072     -3.982023      0.572852
  H      -0.720916     -5.180148      3.115102
  H      -1.070265     -5.953050      1.548355
  C      -2.975936     -1.923627      1.705508
  C      -2.351289     -1.506091      0.482877
  C      -2.715119     -0.364225     -0.195988
  C      -2.052770     -0.139429     -1.525765
  O      -0.928367     -0.545139     -1.762954
  C      -3.729813      0.504993      0.317407
  C      -4.073527      1.794523     -0.295899
  O      -3.455285      2.318726     -1.212086
  C      -4.323986      0.157448      1.515163
  C      -3.970108     -1.009895      2.228023
  C      -4.568452     -1.186618      3.484402
  O      -4.373498     -2.151576      4.280005
  C      -6.419145     -4.013635      3.432161
  C      -7.070223     -4.020476      4.675870
  C      -8.307947     -3.410123      4.892976
  C      -8.802508     -3.454980      6.295756
  O      -9.684062     -2.757030      6.762486
  C      -8.974435     -2.769297      3.820256
  C     -10.326163     -2.143147      3.915248
  O     -10.787985     -1.462485      3.011847
  C      -8.341810     -2.767717      2.577553
  C      -7.089981     -3.355901      2.350365
  C      -6.532220     -3.115155      1.003376
  O      -5.424586     -3.439587      0.596246
  C      -2.219733     -5.370302      6.794276
  C      -1.169349     -6.124289      7.400520
  C      -0.771631     -5.930678      8.709526
  C       0.339105     -6.811717      9.207072
  O       1.192626     -7.256247      8.458664
  C      -1.445081     -4.990637      9.549257
  C      -1.003475     -4.664661     10.913863
  O       0.058251     -5.018829     11.406055
  C      -2.521667     -4.301314      9.016169
  C      -2.904436     -4.446896      7.666337
  C      -4.075974     -3.798101      7.228726
  O      -4.474882     -3.742641      6.034033
  H      -1.566196     -2.099781      0.022001
  H      -2.664239      0.374558     -2.294222
  H      -4.960808      2.298378      0.160674
  H      -5.073542      0.821760      1.955131
  H      -5.259500     -0.408382      3.845995
  H      -6.588862     -4.536653      5.504324
  H      -8.255129     -4.192813      6.934416
  H     -10.898734     -2.338087      4.843304
  H      -8.851929     -2.267083      1.749644
  H      -7.228918     -2.545796      0.342919
  H      -0.604450     -6.860409      6.832873
  H       0.312147     -7.071532     10.284182
  H      -1.718198     -4.024759     11.486976
  H      -3.076976     -3.598373      9.643866
  H      -4.736406     -3.339028      7.984047
  N      -1.808229     -3.182034      4.818006
  N      -0.891602     -2.608041      5.336772
  H      -0.004390     -2.522192      4.800132
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.742638481676
  N      -2.653527     -3.082235      2.272187
  C      -1.603039     -3.868318      1.602217
  C      -1.445025     -5.221305      2.260695
  N      -2.763572     -5.627468      2.802070
  C      -3.777134     -5.786300      1.710843
  C      -5.155155     -5.749686      2.328169
  N      -5.184522     -4.664126      3.311779
  Mo     -3.407029     -3.969701      4.160030
  N      -2.598276     -5.527981      5.486433
  C      -1.974608     -6.689515      4.842627
  C      -2.671200     -6.915863      3.539512
  H      -2.087106     -7.585987      5.471159
  H      -0.891570     -6.529955      4.702009
  H      -3.692969     -7.266235      3.726121
  H      -2.155484     -7.657953      2.910104
  H      -5.900507     -5.611819      1.533944
  H      -5.413355     -6.699038      2.833520
  H      -3.696447     -4.943593      1.021088
  H      -3.574530     -6.726352      1.173676
  H      -0.638872     -3.334487      1.617384
  H      -1.871630     -4.004625      0.543239
  H      -0.735930     -5.184398      3.094782
  H      -1.087614     -5.970911      1.535411
  C      -2.952613     -1.917080      1.675075
  C      -2.309483     -1.505768      0.459711
  C      -2.637156     -0.348174     -0.210848
  C      -1.955847     -0.127314     -1.531491
  O      -0.840592     -0.560720     -1.762387
  C      -3.634855      0.541475      0.301040
  C      -3.939011      1.845259     -0.302554
  O      -3.296487      2.363507     -1.205426
  C      -4.253245      0.194497      1.486511
  C      -3.934688     -0.987441      2.192070
  C      -4.562652     -1.168290      3.433417
  O      -4.397886     -2.142014      4.224133
  C      -6.435950     -4.048357      3.456422
  C      -7.079502     -4.107558      4.701824
  C      -8.319354     -3.511679      4.947863
  C      -8.807226     -3.612958      6.350283
  O      -9.686760     -2.935021      6.848937
  C      -8.992993     -2.833706      3.902737
  C     -10.345952     -2.215014      4.028651
  O     -10.816504     -1.507283      3.151069
  C      -8.368068     -2.783991      2.656991
  C      -7.115716     -3.358996      2.402513
  C      -6.567722     -3.086512      1.057316
  O      -5.469321     -3.416929      0.630927
  C      -2.239530     -5.341014      6.778761
  C      -1.194271     -6.095498      7.393593
  C      -0.801366     -5.896645      8.702993
  C       0.303983     -6.778872      9.209784
  O       1.159647     -7.229810      8.467596
  C      -1.474460     -4.949360      9.535215
  C      -1.037745     -4.618141     10.900013
  O       0.018940     -4.976027     11.400333
  C      -2.545367     -4.257234      8.993822
  C      -2.923191     -4.408731      7.642682
  C      -4.088462     -3.754689      7.196814
  O      -4.484280     -3.704827      6.000702
  H      -1.537410     -2.116170     -0.001145
  H      -2.545603      0.411633     -2.299896
  H      -4.818765      2.366598      0.148793
  H      -4.994157      0.870374      1.923418
  H      -5.255378     -0.386338      3.784251
  H      -6.590509     -4.653071      5.507304
  H      -8.255486     -4.374700      6.956393
  H     -10.910455     -2.440962      4.954578
  H      -8.886101     -2.257587      1.850257
  H      -7.262878     -2.490260      0.419185
  H      -0.629444     -6.836228      6.832325
  H       0.270892     -7.033692     10.287925
  H      -1.752596     -3.972078     11.466069
  H      -3.099425     -3.547599      9.615086
  H      -4.746906     -3.283794      7.946546
  N      -1.821415     -3.165870      4.783305
  N      -0.898602     -2.596793      5.296250
  H      -0.014844     -2.508972      4.754184
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.742716059368
  N      -2.655640     -3.083395      2.236223
  C      -1.611199     -3.881294      1.569807
  C      -1.459337     -5.230066      2.237528
  N      -2.778224     -5.624345      2.784625
  C      -3.794438     -5.787137      1.696467
  C      -5.170300     -5.749338      2.317058
  N      -5.191270     -4.667879      3.304201
  Mo     -3.417305     -3.953756      4.130855
  N      -2.616438     -5.503558      5.470807
  C      -1.995749     -6.672025      4.836126
  C      -2.689981     -6.906742      3.533088
  H      -2.111796     -7.563986      5.470340
  H      -0.911955     -6.516376      4.696825
  H      -3.712425     -7.254765      3.719652
  H      -2.173319     -7.654461      2.911145
  H      -5.916702     -5.602883      1.524904
  H      -5.431379     -6.700375      2.817976
  H      -3.715733     -4.945976      1.003877
  H      -3.593243     -6.728383      1.161026
  H      -0.643424     -3.354105      1.580247
  H      -1.882487     -4.021692      0.511925
  H      -0.747874     -5.191411      3.069635
  H      -1.107705     -5.986776      1.516811
  C      -2.926198     -1.909277      1.641412
  C      -2.264738     -1.505209      0.433159
  C      -2.556927     -0.333716     -0.229709
  C      -1.856086     -0.117547     -1.540820
  O      -0.750410     -0.578077     -1.765052
  C      -3.538696      0.575405      0.279198
  C      -3.804698      1.891200     -0.315964
  O      -3.137543      2.403298     -1.204482
  C      -4.180740      0.230925      1.452659
  C      -3.895704     -0.963251      2.151907
  C      -4.547994     -1.144041      3.380604
  O      -4.410839     -2.124738      4.166749
  C      -6.450649     -4.077597      3.484566
  C      -7.082093     -4.189545      4.731851
  C      -8.326789     -3.615898      5.006954
  C      -8.804476     -3.771999      6.408070
  O      -9.686027     -3.120184      6.936800
  C      -9.014134     -2.908178      3.990740
  C     -10.372100     -2.307888      4.149125
  O     -10.854571     -1.571353      3.302423
  C      -8.399617     -2.806846      2.742793
  C      -7.144232     -3.360964      2.460545
  C      -6.607593     -3.053120      1.118401
  O      -5.517689     -3.384525      0.671837
  C      -2.262902     -5.311977      6.763269
  C      -1.226818     -6.070876      7.388715
  C      -0.839682     -5.867532      8.698791
  C       0.254700     -6.756230      9.217242
  O       1.109778     -7.220913      8.482757
  C      -1.509426     -4.909433      9.521994
  C      -1.076651     -4.573205     10.886558
  O      -0.025928     -4.937544     11.394858
  C      -2.571791     -4.211942      8.970708
  C      -2.944053     -4.368993      7.618234
  C      -4.100598     -3.706324      7.162939
  O      -4.492514     -3.660528      5.965260
  H      -1.505727     -2.131780     -0.027545
  H      -2.423305      0.445219     -2.309115
  H      -4.678220      2.428603      0.128365
  H      -4.913633      0.917765      1.885812
  H      -5.238974     -0.356384      3.722643
  H      -6.579402     -4.757948      5.513542
  H      -8.241751     -4.549954      6.982877
  H     -10.928695     -2.575807      5.068569
  H      -8.929783     -2.258450      1.958918
  H      -7.303129     -2.432504      0.504160
  H      -0.665260     -6.819956      6.835461
  H       0.213579     -7.002955     10.296984
  H      -1.789784     -3.919196     11.445612
  H      -3.123228     -3.493792      9.584488
  H      -4.755917     -3.221414      7.906474
  N      -1.828120     -3.149414      4.746880
  N      -0.897748     -2.585044      5.251108
  H      -0.020422     -2.491915      4.699445
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.742432687736
  N      -2.655359     -3.083081      2.223866
  C      -1.612449     -3.883218      1.556768
  C      -1.463536     -5.233026      2.223325
  N      -2.780194     -5.621832      2.778782
  C      -3.802778     -5.785572      1.696700
  C      -5.174153     -5.742727      2.323527
  N      -5.190829     -4.655485      3.303805
  Mo     -3.413148     -3.945268      4.122301
  N      -2.618779     -5.496845      5.466436
  C      -1.995500     -6.664293      4.832634
  C      -2.688272     -6.902798      3.529180
  H      -2.110115     -7.556605      5.466602
  H      -0.911829     -6.506256      4.694780
  H      -3.709344     -7.255715      3.713566
  H      -2.166687     -7.648920      2.909394
  H      -5.924316     -5.599928      1.534133
  H      -5.433053     -6.690215      2.832334
  H      -3.723804     -4.947679      0.999840
  H      -3.608343     -6.729444      1.163405
  H      -0.643467     -3.358376      1.567655
  H      -1.884236     -4.021980      0.498908
  H      -0.746168     -5.199686      3.050701
  H      -1.121109     -5.991150      1.499707
  C      -2.916521     -1.905418      1.629843
  C      -2.252613     -1.503902      0.421406
  C      -2.534617     -0.327547     -0.237709
  C      -1.830603     -0.111166     -1.547630
  O      -0.729578     -0.582024     -1.775203
  C      -3.509862      0.588040      0.272719
  C      -3.765076      1.907594     -0.318857
  O      -3.090779      2.418690     -1.202609
  C      -4.155580      0.245481      1.444774
  C      -3.878761     -0.952355      2.141099
  C      -4.528092     -1.129042      3.371885
  O      -4.396510     -2.112167      4.155658
  C      -6.452959     -4.076570      3.494974
  C      -7.073961     -4.191015      4.747472
  C      -8.325396     -3.633855      5.025940
  C      -8.793820     -3.787669      6.430366
  O      -9.683501     -3.146739      6.958739
  C      -9.028839     -2.940798      4.010564
  C     -10.395997     -2.364064      4.174602
  O     -10.888723     -1.623976      3.336948
  C      -8.421254     -2.831147      2.759861
  C      -7.159480     -3.368286      2.474135
  C      -6.628367     -3.052742      1.132206
  O      -5.536527     -3.374259      0.683742
  C      -2.270903     -5.307372      6.760385
  C      -1.240461     -6.070226      7.390654
  C      -0.856421     -5.866617      8.701393
  C       0.230387     -6.761320      9.225040
  O       1.082124     -7.237196      8.493702
  C      -1.524158     -4.903605      9.521206
  C      -1.091384     -4.566125     10.885155
  O      -0.041670     -4.932876     11.394080
  C      -2.582985     -4.204242      8.965971
  C      -2.952451     -4.362007      7.612875
  C      -4.105552     -3.695726      7.153955
  O      -4.494557     -3.648324      5.955487
  H      -1.500067     -2.135957     -0.042353
  H      -2.391705      0.462569     -2.312215
  H      -4.636835      2.449021      0.123848
  H      -4.884160      0.936042      1.879131
  H      -5.210842     -0.336130      3.718455
  H      -6.556679     -4.747332      5.528795
  H      -8.215253     -4.551459      7.008625
  H     -10.950080     -2.655076      5.088471
  H      -8.962418     -2.290280      1.978273
  H      -7.329740     -2.436515      0.520111
  H      -0.682301     -6.824657      6.841007
  H       0.186147     -7.002053     10.305995
  H      -1.803349     -3.910502     11.443711
  H      -3.134312     -3.483720      9.577115
  H      -4.761017     -3.207720      7.895437
  N      -1.818465     -3.148226      4.734046
  N      -0.885018     -2.581988      5.230503
  H      -0.014862     -2.479619      4.668781
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6366.666373776417
  N      -2.648127     -3.078417      2.213764
  C      -1.602438     -3.881473      1.554077
  C      -1.463426     -5.232495      2.220405
  N      -2.783314     -5.613810      2.773426
  C      -3.805056     -5.771869      1.689766
  C      -5.176911     -5.729650      2.315605
  N      -5.189172     -4.647223      3.301812
  Mo     -3.413248     -3.933496      4.112940
  N      -2.625737     -5.485665      5.461147
  C      -2.007884     -6.657624      4.830331
  C      -2.698381     -6.894572      3.525064
  H      -2.130366     -7.548619      5.464715
  H      -0.922774     -6.506581      4.696175
  H      -3.720993     -7.244522      3.706025
  H      -2.176924     -7.642746      2.907573
  H      -5.925952     -5.578274      1.526612
  H      -5.440375     -6.679222      2.818124
  H      -3.722847     -4.931324      0.996548
  H      -3.611569     -6.713933      1.152658
  H      -0.632154     -3.359277      1.572780
  H      -1.866693     -4.019185      0.494181
  H      -0.747636     -5.204561      3.049306
  H      -1.124934     -5.992641      1.497053
  C      -2.902418     -1.901252      1.615566
  C      -2.230160     -1.503805      0.410684
  C      -2.507243     -0.329050     -0.253578
  C      -1.795249     -0.117461     -1.559832
  O      -0.693723     -0.591054     -1.778892
  C      -3.484780      0.588722      0.247749
  C      -3.735580      1.906936     -0.348751
  O      -3.055129      2.416168     -1.228873
  C      -4.137652      0.250585      1.417322
  C      -3.865806     -0.945241      2.118331
  C      -4.519665     -1.116800      3.347410
  O      -4.391698     -2.098089      4.134215
  C      -6.454783     -4.079895      3.508942
  C      -7.073677     -4.228371      4.758161
  C      -8.328095     -3.684107      5.049055
  C      -8.796761     -3.872143      6.449253
  O      -9.690035     -3.247455      6.990908
  C      -9.034418     -2.969623      4.051115
  C     -10.405290     -2.405203      4.229599
  O     -10.897405     -1.637436      3.417109
  C      -8.428996     -2.827362      2.802564
  C      -7.165738     -3.354133      2.503780
  C      -6.637946     -3.014297      1.166242
  O      -5.550469     -3.334825      0.706044
  C      -2.281760     -5.296811      6.756214
  C      -1.260499     -6.068082      7.391376
  C      -0.877860     -5.864512      8.702602
  C       0.196728     -6.770613      9.232361
  O       1.041827     -7.263033      8.504270
  C      -1.537682     -4.891827      9.517543
  C      -1.104054     -4.553443     10.881093
  O      -0.057541     -4.926607     11.392069
  C      -2.588249     -4.184483      8.957686
  C      -2.956760     -4.342878      7.604478
  C      -4.102340     -3.666102      7.142848
  O      -4.491435     -3.618240      5.944055
  H      -1.475083     -2.137398     -0.046833
  H      -2.351070      0.453762     -2.330026
  H      -4.610823      2.449077      0.086228
  H      -4.868398      0.942909      1.845216
  H      -5.200981     -0.321283      3.690559
  H      -6.553392     -4.801051      5.525472
  H      -8.216039     -4.646842      7.010446
  H     -10.962737     -2.733265      5.128768
  H      -8.973686     -2.271257      2.034257
  H      -7.337949     -2.381532      0.569656
  H      -0.709564     -6.831261      6.845727
  H       0.149472     -7.003224     10.314918
  H      -1.810425     -3.888925     11.436245
  H      -3.134038     -3.456864      9.565342
  H      -4.752673     -3.168806      7.882561
  N      -1.815617     -3.139522      4.725916
  N      -0.878812     -2.577836      5.221508
  H      -0.012798     -2.471957      4.654153
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.742596613919
  N      -2.631295     -3.069921      2.205331
  C      -1.580022     -3.877125      1.559061
  C      -1.461522     -5.232021      2.221852
  N      -2.788480     -5.600278      2.768312
  C      -3.808023     -5.743570      1.680527
  C      -5.181462     -5.700839      2.303017
  N      -5.185609     -4.626554      3.299959
  Mo     -3.411245     -3.915653      4.103387
  N      -2.636754     -5.472986      5.455560
  C      -2.029174     -6.651612      4.827549
  C      -2.716775     -6.882711      3.518699
  H      -2.166538     -7.541384      5.460730
  H      -0.941552     -6.513665      4.700237
  H      -3.742258     -7.227264      3.692767
  H      -2.196126     -7.633475      2.903482
  H      -5.927884     -5.534240      1.514483
  H      -5.454731     -6.653306      2.794597
  H      -3.716143     -4.897426      0.995983
  H      -3.617590     -6.681852      1.134941
  H      -0.607620     -3.359654      1.594106
  H      -1.829062     -4.011731      0.495156
  H      -0.749899     -5.217027      3.054516
  H      -1.130684     -5.994566      1.497465
  C      -2.878761     -1.896202      1.598140
  C      -2.195392     -1.506437      0.398019
  C      -2.472473     -0.339351     -0.279868
  C      -1.751726     -0.139014     -1.582677
  O      -0.648782     -0.615233     -1.787734
  C      -3.457832      0.578515      0.203799
  C      -3.710264      1.890578     -0.405766
  O      -3.025203      2.397014     -1.283911
  C      -4.117833      0.250106      1.372747
  C      -3.847047     -0.938057      2.085462
  C      -4.502373     -1.098479      3.315265
  O      -4.375063     -2.075223      4.108863
  C      -6.455955     -4.074760      3.529359
  C      -7.078435     -4.287586      4.765964
  C      -8.339232     -3.767021      5.072471
  C      -8.816864     -4.019845      6.459277
  O      -9.720995     -3.427065      7.018795
  C      -9.044719     -3.010694      4.106502
  C     -10.423564     -2.470484      4.303977
  O     -10.909519     -1.649464      3.541912
  C      -8.436216     -2.805446      2.868153
  C      -7.168937     -3.313150      2.551577
  C      -6.638086     -2.916370      1.230488
  O      -5.550650     -3.219152      0.756688
  C      -2.298787     -5.285170      6.752659
  C      -1.292705     -6.070762      7.394616
  C      -0.907371     -5.863981      8.704939
  C       0.145759     -6.790331      9.244268
  O       0.974337     -7.315659      8.520213
  C      -1.548801     -4.871157      9.510304
  C      -1.108172     -4.527204     10.870483
  O      -0.063705     -4.907748     11.380499
  C      -2.585916     -4.152272      8.944199
  C      -2.959074     -4.314847      7.593927
  C      -4.092296     -3.619626      7.130774
  O      -4.484145     -3.570251      5.932083
  H      -1.432393     -2.139452     -0.047111
  H      -2.303838      0.419064     -2.364810
  H      -4.594311      2.429647      0.015384
  H      -4.854461      0.943728      1.788437
  H      -5.179050     -0.298287      3.655739
  H      -6.559583     -4.893969      5.507179
  H      -8.237237     -4.815898      6.990504
  H     -10.993196     -2.871030      5.165452
  H      -8.981903     -2.218039      2.124288
  H      -7.334190     -2.252956      0.663430
  H      -0.758021     -6.851973      6.855886
  H       0.098467     -7.004027     10.330599
  H      -1.800006     -3.842247     11.419122
  H      -3.119284     -3.410844      9.545896
  H      -4.731780     -3.106846      7.869091
  N      -1.808143     -3.129903      4.722900
  N      -0.867179     -2.576405      5.220786
  H      -0.000514     -2.474146      4.649962
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.742333206031
  N      -2.646186     -3.075237      2.231021
  C      -1.600916     -3.873499      1.565990
  C      -1.454966     -5.226135      2.227842
  N      -2.773692     -5.617527      2.777897
  C      -3.792565     -5.775932      1.691614
  C      -5.167239     -5.736643      2.314472
  N      -5.186437     -4.655066      3.301487
  Mo     -3.410362     -3.946573      4.124937
  N      -2.618055     -5.503349      5.464554
  C      -1.994757     -6.669073      4.828536
  C      -2.684547     -6.901707      3.522583
  H      -2.113041     -7.563613      5.458773
  H      -0.910438     -6.512795      4.694167
  H      -3.706310     -7.254790      3.703663
  H      -2.162271     -7.645816      2.900922
  H      -5.914556     -5.586879      1.523065
  H      -5.430095     -6.687485      2.814943
  H      -3.710317     -4.933543      1.000767
  H      -3.595065     -6.716332      1.153325
  H      -0.632211     -3.348225      1.583357
  H      -1.867212     -4.008889      0.506337
  H      -0.739833     -5.196276      3.057156
  H      -1.111396     -5.981952      1.502321
  C      -2.911265     -1.898107      1.638415
  C      -2.252746     -1.495891      0.427384
  C      -2.542597     -0.322400     -0.233517
  C      -1.852005     -0.110483     -1.551239
  O      -0.753457     -0.582761     -1.789107
  C      -3.515427      0.592346      0.281913
  C      -3.776712      1.910371     -0.310313
  O      -3.110335      2.420250     -1.200630
  C      -4.153243      0.250839      1.458842
  C      -3.872536     -0.946530      2.153980
  C      -4.521285     -1.127346      3.384567
  O      -4.390874     -2.114612      4.163944
  C      -6.450475     -4.076570      3.490314
  C      -7.061374     -4.167479      4.749743
  C      -8.310068     -3.603766      5.028335
  C      -8.765366     -3.723406      6.440132
  O      -9.645369     -3.063620      6.961657
  C      -9.022322     -2.930789      4.006020
  C     -10.388942     -2.352027      4.169781
  O     -10.881466     -1.612896      3.331411
  C      -8.427745     -2.849948      2.746978
  C      -7.169313     -3.394778      2.460675
  C      -6.660990     -3.131484      1.099283
  O      -5.588888     -3.495520      0.637149
  C      -2.273654     -5.316172      6.759809
  C      -1.242924     -6.078287      7.390684
  C      -0.858995     -5.874236      8.701566
  C       0.228395     -6.768085      9.225551
  O       1.077538     -7.247770      8.493811
  C      -1.528201     -4.911778      9.520387
  C      -1.097669     -4.573091     10.884699
  O      -0.049600     -4.940445     11.396481
  C      -2.587617     -4.216352      8.964455
  C      -2.958394     -4.374187      7.613017
  C      -4.113057     -3.709734      7.155271
  O      -4.499762     -3.657718      5.956239
  H      -1.499911     -2.125742     -0.038909
  H      -2.415674      0.471138     -2.308191
  H      -4.645254      2.451738      0.138991
  H      -4.880407      0.941134      1.896126
  H      -5.204021     -0.336229      3.735004
  H      -6.535523     -4.703896      5.539303
  H      -8.183474     -4.474253      7.031608
  H     -10.939856     -2.634772      5.088326
  H      -8.978393     -2.330356      1.957584
  H      -7.372434     -2.539412      0.475079
  H      -0.683293     -6.830980      6.841150
  H       0.187518     -7.003997     10.307749
  H      -1.812464     -3.920213     11.442870
  H      -3.141184     -3.497966      9.576018
  H      -4.770287     -3.225629      7.897700
  N      -1.818489     -3.150405      4.746119
  N      -0.888543     -2.584614      5.249285
  H      -0.020975     -2.468022      4.687688
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.742532107394
  N      -2.670044     -3.098634      2.222953
  C      -1.640506     -3.903893      1.542328
  C      -1.477251     -5.248475      2.215915
  N      -2.787903     -5.645040      2.780935
  C      -3.815174     -5.824268      1.705432
  C      -5.183892     -5.776201      2.337994
  N      -5.203739     -4.675164      3.301831
  Mo     -3.421270     -3.967095      4.123695
  N      -2.616743     -5.512180      5.467248
  C      -1.984073     -6.674155      4.833623
  C      -2.683066     -6.922235      3.535586
  H      -2.083697     -7.565661      5.471242
  H      -0.903328     -6.504129      4.686958
  H      -3.701169     -7.279027      3.729916
  H      -2.162744     -7.668644      2.915210
  H      -5.938193     -5.652230      1.549937
  H      -5.433821     -6.717173      2.863275
  H      -3.742894     -4.994853      0.997834
  H      -3.620434     -6.774140      1.183576
  H      -0.671218     -3.379530      1.531693
  H      -1.930974     -4.048911      0.490246
  H      -0.755071     -5.203055      3.038611
  H      -1.131637     -6.007946      1.495228
  C      -2.929504     -1.915617      1.639064
  C      -2.269974     -1.508225      0.429365
  C      -2.538041     -0.318858     -0.211822
  C      -1.834952     -0.091032     -1.520904
  O      -0.738791     -0.568266     -1.760204
  C      -3.498024      0.602946      0.317257
  C      -3.736437      1.934303     -0.254433
  O      -3.060724      2.445896     -1.136744
  C      -4.143260      0.252285      1.487005
  C      -3.878606     -0.957988      2.167663
  C      -4.532394     -1.145553      3.394935
  O      -4.410892     -2.138397      4.168010
  C      -6.461849     -4.082320      3.477172
  C      -7.082210     -4.163783      4.733981
  C      -8.331300     -3.597916      5.004234
  C      -8.794937     -3.718867      6.413129
  O      -9.679914     -3.062552      6.930428
  C      -9.037087     -2.928352      3.974636
  C     -10.401527     -2.343562      4.127802
  O     -10.901330     -1.636521      3.265907
  C      -8.429499     -2.846430      2.722144
  C      -7.167293     -3.386989      2.445815
  C      -6.635138     -3.077060      1.103546
  O      -5.525331     -3.358538      0.674643
  C      -2.262149     -5.313510      6.757942
  C      -1.214400     -6.055833      7.383871
  C      -0.826179     -5.842415      8.691765
  C       0.283469     -6.711775      9.209109
  O       1.144658     -7.164113      8.473923
  C      -1.507969     -4.891401      9.513864
  C      -1.077185     -4.545590     10.876074
  O      -0.021008     -4.894889     11.383694
  C      -2.582270     -4.213358      8.962701
  C      -2.956272     -4.379628      7.612731
  C      -4.123318     -3.735677      7.155867
  O      -4.511416     -3.693903      5.957538
  H      -1.528009     -2.143994     -0.046202
  H      -2.388754      0.508024     -2.271525
  H      -4.594950      2.484243      0.203342
  H      -4.859362      0.947403      1.934625
  H      -5.213349     -0.353525      3.747474
  H      -6.565765     -4.704145      5.526943
  H      -8.218832     -4.473908      7.005372
  H     -10.950708     -2.603143      5.054123
  H      -8.969030     -2.318530      1.930573
  H      -7.339354     -2.468835      0.486631
  H      -0.643320     -6.797280      6.831542
  H       0.247972     -6.957315     10.289397
  H      -1.798070     -3.899841     11.434704
  H      -3.144162     -3.502820      9.575968
  H      -4.788516     -3.262005      7.898170
  N      -1.831631     -3.163394      4.731427
  N      -0.903751     -2.587645      5.226440
  H      -0.032389     -2.481437      4.668935
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668086-Bl9U/orca E -6367.742544065571
  N      -2.649237     -3.082264      2.215621
  C      -1.608863     -3.889661      1.553311
  C      -1.473965     -5.240910      2.219733
  N      -2.793670     -5.619315      2.777258
  C      -3.820002     -5.774831      1.697400
  C      -5.189241     -5.731495      2.328377
  N      -5.196804     -4.645666      3.311651
  Mo     -3.416542     -3.936764      4.115948
  N      -2.626604     -5.490014      5.463123
  C      -2.009811     -6.661599      4.831512
  C      -2.705992     -6.900134      3.528729
  H      -2.130389     -7.552350      5.466785
  H      -0.925154     -6.510405      4.694013
  H      -3.727743     -7.250717      3.712946
  H      -2.186163     -7.648629      2.910156
  H      -5.941526     -5.582056      1.542409
  H      -5.451637     -6.679414      2.834520
  H      -3.736238     -4.934318      1.004613
  H      -3.630152     -6.717172      1.158998
  H      -0.636843     -3.370496      1.568641
  H      -1.876477     -4.028203      0.494282
  H      -0.756326     -5.215845      3.047058
  H      -1.140774     -6.002761      1.495699
  C      -2.899767     -1.904363      1.618272
  C      -2.224538     -1.507657      0.415061
  C      -2.496368     -0.330344     -0.247373
  C      -1.779662     -0.116712     -1.551046
  O      -0.686906     -0.608954     -1.774134
  C      -3.472532      0.588846      0.254023
  C      -3.719408      1.910180     -0.337794
  O      -3.037006      2.422158     -1.214786
  C      -4.127902      0.251012      1.422732
  C      -3.859945     -0.946158      2.122088
  C      -4.512426     -1.116646      3.352191
  O      -4.386640     -2.100769      4.137117
  C      -6.462388     -4.073759      3.513249
  C      -7.098781     -4.245839      4.750207
  C      -8.357815     -3.708095      5.032065
  C      -8.848318     -3.919979      6.420967
  O      -9.750715     -3.303947      6.957759
  C      -9.050638     -2.975106      4.039039
  C     -10.426351     -2.419140      4.208911
  O     -10.902909     -1.622928      3.415000
  C      -8.428742     -2.808837      2.801720
  C      -7.161072     -3.330559      2.510868
  C      -6.612840     -2.956533      1.190768
  O      -5.523174     -3.274703      0.733599
  C      -2.278539     -5.296229      6.756653
  C      -1.254975     -6.065910      7.389606
  C      -0.861835     -5.853713      8.696772
  C       0.213027     -6.760804      9.225228
  O       1.048296     -7.264965      8.493815
  C      -1.513171     -4.872556      9.508656
  C      -1.069191     -4.524427     10.866553
  O      -0.018164     -4.893388     11.371422
  C      -2.566386     -4.169969      8.951145
  C      -2.947118     -4.336757      7.603742
  C      -4.094751     -3.660201      7.147321
  O      -4.491423     -3.615769      5.950449
  H      -1.469932     -2.142146     -0.042388
  H      -2.339989      0.439752     -2.328326
  H      -4.595219      2.451344      0.097526
  H      -4.856691      0.945302      1.850874
  H      -5.187324     -0.318426      3.700821
  H      -6.592864     -4.836775      5.512158
  H      -8.278564     -4.705376      6.978322
  H     -10.999642     -2.776459      5.086842
  H      -8.962637     -2.237398      2.037131
  H      -7.318102     -2.337294      0.586144
  H      -0.711464     -6.836936      6.845098
  H       0.175563     -6.981886     10.310494
  H      -1.768660     -3.851965     11.420920
  H      -3.107190     -3.438014      9.557996
  H      -4.741290     -3.162049      7.889656
  N      -1.816878     -3.144014      4.729151
  N      -0.880695     -2.580896      5.225004
  H      -0.011068     -2.482496      4.658844
