105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658520-PYsX/orca E -7130.701326215017
  N      -2.970161     -3.716901      2.299306
  C      -2.543984     -4.803687      1.425481
  C      -2.254791     -6.071003      2.227087
  N      -3.382312     -6.402248      3.100003
  C      -4.510762     -7.009947      2.396755
  C      -5.848975     -6.772472      3.148599
  N      -5.913406     -5.491839      3.845796
  Mo     -4.130175     -4.545763      3.866857
  N      -2.949069     -5.014569      5.375636
  C      -2.277310     -6.309173      5.318872
  C      -2.932791     -7.205197      4.245426
  H      -2.345075     -6.833442      6.281672
  H      -1.208729     -6.179941      5.095045
  H      -3.825979     -7.674078      4.671048
  H      -2.239545     -7.997811      3.940173
  H      -6.665596     -6.852304      2.402541
  H      -6.009892     -7.604548      3.858351
  H      -4.588037     -6.533917      1.413868
  H      -4.372569     -8.086777      2.238955
  H      -1.636353     -4.534427      0.869939
  H      -3.329656     -5.015910      0.673908
  H      -1.405542     -5.851163      2.876266
  H      -1.999153     -6.896496      1.553179
  C      -3.866879     -1.014554     -0.275229
  C      -3.369251     -2.377627      0.191548
  C      -3.832788     -2.759215      1.621179
  C      -5.237750     -3.384932      1.754078
  N      -6.281372     -2.562450      2.307301
  C      -6.627337     -1.304808      1.709714
  C      -7.351806     -1.217432      0.515956
  C      -7.732122      0.011172     -0.001316
  C      -7.410159      1.181342      0.657644
  C      -6.696629      1.116540      1.853065
  S      -6.252993      2.550830      2.756138
  C      -6.301359     -0.118150      2.372482
  C      -9.303732     -5.838955      5.756322
  C      -8.103939     -6.303040      4.930284
  C      -7.103321     -5.183816      4.663559
  C      -7.629610     -3.870779      4.172709
  N      -7.415803     -2.939748      5.285525
  C      -7.602941     -1.564275      5.241982
  C      -8.536277     -0.925080      4.410649
  C      -8.811769      0.425232      4.546236
  C      -8.157344      1.195056      5.486243
  C      -7.192245      0.596773      6.297164
  S      -6.284893      1.506757      7.489745
  C      -6.915602     -0.760852      6.169186
  C      -1.269135     -5.354239      8.442045
  C      -1.408985     -4.308800      7.335835
  C      -2.756717     -4.194896      6.560923
  C      -3.984552     -4.345333      7.516721
  N      -5.233030     -4.499513      6.754143
  C      -6.028304     -5.573254      7.308624
  C      -5.692831     -6.914187      7.111127
  C      -6.359918     -7.914488      7.809032
  C      -7.362058     -7.605565      8.705828
  C      -7.731378     -6.271448      8.900080
  S      -8.988290     -5.784155      9.998837
  C      -7.059694     -5.270049      8.192114
  H      -3.470850     -0.798756     -1.262073
  H      -3.542889     -0.235077      0.413061
  H      -4.954903     -0.996556     -0.320630
  H      -2.277566     -2.367168      0.195361
  H      -3.698291     -3.141185     -0.517823
  H      -3.778153     -1.812525      2.197737
  H      -5.577851     -3.855555      0.791437
  H      -5.003819     -4.193489      2.489458
  H      -5.862654     -2.305945      3.193095
  H      -7.603199     -2.144379      0.014680
  H      -8.283219      0.048482     -0.927581
  H      -7.708398      2.134098      0.248604
  H      -6.763102      3.454718      1.912821
  H      -5.726852     -0.136365      3.307347
  H      -9.923133     -6.684916      6.031900
  H      -9.911658     -5.137757      5.188433
  H      -8.966682     -5.328647      6.657265
  H      -8.486590     -6.721469      3.989331
  H      -7.607798     -7.121187      5.464031
  H      -6.624238     -4.856555      5.570694
  H      -8.642179     -3.822994      3.716604
  H      -6.802775     -3.644815      3.505013
  H      -6.491596     -3.290242      5.442333
  H      -9.055867     -1.526490      3.668765
  H      -9.556685      0.873943      3.909150
  H      -8.392701      2.241241      5.593585
  H      -6.950321      2.660776      7.388358
  H      -6.179682     -1.232966      6.831533
  H      -1.476652     -6.361363      8.094545
  H      -1.924162     -5.125237      9.277529
  H      -0.244331     -5.323743      8.800702
  H      -1.238623     -3.327138      7.782129
  H      -0.630413     -4.454021      6.583833
  H      -2.782251     -3.140908      6.192758
  H      -3.830768     -5.216818      8.161277
  H      -4.047416     -3.458970      8.169253
  H      -4.756372     -4.823654      5.876729
  H      -4.881639     -7.151654      6.428195
  H      -6.073534     -8.944148      7.663437
  H      -7.847192     -8.391766      9.263341
  H      -9.244604     -6.988894     10.522958
  H      -7.305478     -4.220544      8.343146
  N      -5.022436     -3.071565      5.118860
  H      -4.366614     -2.344218      5.400330
  H      -5.396453     -3.462024      5.982582
  H      -5.799541     -2.590115      4.668668
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658520-PYsX/orca E -7130.785258119054
  N      -2.893740     -3.793055      2.232212
  C      -2.512342     -4.915072      1.376252
  C      -2.257040     -6.171983      2.203454
  N      -3.387790     -6.448521      3.098627
  C      -4.539630     -7.039004      2.421344
  C      -5.861933     -6.752172      3.171753
  N      -5.902905     -5.457105      3.847152
  Mo     -4.061267     -4.547237      3.831328
  N      -2.878981     -5.019306      5.344369
  C      -2.252508     -6.340792      5.310421
  C      -2.950649     -7.238881      4.263508
  H      -2.327453     -6.842374      6.286183
  H      -1.180996     -6.254252      5.072344
  H      -3.855176     -7.667971      4.709144
  H      -2.286130     -8.062344      3.969988
  H      -6.678387     -6.829013      2.424885
  H      -6.042749     -7.566516      3.898748
  H      -4.608567     -6.582640      1.428002
  H      -4.433428     -8.125106      2.287440
  H      -1.600494     -4.689481      0.804351
  H      -3.311973     -5.119826      0.636740
  H      -1.392776     -5.964771      2.839743
  H      -2.034937     -7.022920      1.546217
  C      -3.716497     -1.126986     -0.408955
  C      -3.263187     -2.494436      0.093552
  C      -3.731761     -2.822388      1.534406
  C      -5.160673     -3.396263      1.687394
  N      -6.199441     -2.531810      2.216706
  C      -6.582612     -1.278518      1.646065
  C      -7.289058     -1.187842      0.440590
  C      -7.707759      0.041975     -0.047951
  C      -7.446417      1.206370      0.655178
  C      -6.758399      1.131406      1.867757
  S      -6.399299      2.552409      2.832331
  C      -6.324741     -0.104880      2.354735
  C      -9.387334     -6.004197      5.598989
  C      -8.122131     -6.369133      4.812424
  C      -7.164350     -5.194477      4.630169
  C      -7.726312     -3.879328      4.150198
  N      -7.625031     -2.993947      5.325086
  C      -7.796112     -1.619925      5.372341
  C      -8.599056     -0.869132      4.503825
  C      -8.850396      0.473409      4.743966
  C      -8.292534      1.122980      5.831563
  C      -7.448596      0.408703      6.686590
  S      -6.662737      1.159107      8.065880
  C      -7.198575     -0.940950      6.452655
  C      -1.181898     -5.320700      8.408606
  C      -1.298456     -4.302948      7.272887
  C      -2.648826     -4.169495      6.509232
  C      -3.868474     -4.250933      7.488628
  N      -5.126580     -4.392455      6.740850
  C      -5.965328     -5.416488      7.314358
  C      -5.684220     -6.776276      7.154111
  C      -6.408732     -7.728051      7.865312
  C      -7.417033     -7.348205      8.733148
  C      -7.726348     -5.991251      8.881559
  S      -8.988176     -5.402173      9.922219
  C      -6.994092     -5.042278      8.168224
  H      -3.317207     -0.949907     -1.405399
  H      -3.362550     -0.338620      0.257567
  H      -4.804991     -1.070903     -0.451793
  H      -2.169912     -2.521611      0.093025
  H      -3.621567     -3.266495     -0.594925
  H      -3.643704     -1.864600      2.086941
  H      -5.523288     -3.878517      0.743223
  H      -4.946516     -4.195792      2.439295
  H      -5.798739     -2.256312      3.107252
  H      -7.492862     -2.109450     -0.095009
  H      -8.242117      0.086664     -0.986829
  H      -7.775796      2.161247      0.268806
  H      -6.927794      3.462847      2.003687
  H      -5.787634     -0.142061      3.306790
  H      -9.971063     -6.896656      5.809546
  H     -10.008921     -5.312741      5.029331
  H      -9.128029     -5.515007      6.544894
  H      -8.432983     -6.769672      3.836891
  H      -7.611797     -7.181155      5.343451
  H      -6.752989     -4.878980      5.573261
  H      -8.704299     -3.824462      3.630874
  H      -6.868309     -3.620319      3.545360
  H      -6.722787     -3.327918      5.562819
  H      -9.040269     -1.373129      3.646560
  H      -9.499629      1.014121      4.069898
  H      -8.509121      2.165134      6.016321
  H      -7.278985      2.345683      8.003671
  H      -6.558285     -1.511839      7.144331
  H      -1.426164     -6.332571      8.092101
  H      -1.822259     -5.046947      9.245257
  H      -0.151145     -5.315204      8.759648
  H      -1.091350     -3.312937      7.688706
  H      -0.531147     -4.495321      6.517384
  H      -2.645448     -3.129519      6.109342
  H      -3.735130     -5.106404      8.159976
  H      -3.900774     -3.339919      8.112627
  H      -4.670430     -4.761242      5.865348
  H      -4.873288     -7.067041      6.490462
  H      -6.167395     -8.775949      7.751017
  H      -7.954175     -8.096682      9.299864
  H      -9.322837     -6.576473     10.476025
  H      -7.197687     -3.978382      8.284116
  N      -4.872320     -2.987924      5.029259
  H      -4.181797     -2.277002      5.277476
  H      -5.256992     -3.354211      5.927149
  H      -5.629296     -2.486481      4.570569
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658520-PYsX/orca E -7130.832002692746
  N      -2.896340     -3.782465      2.230896
  C      -2.517414     -4.908077      1.367560
  C      -2.268070     -6.166699      2.191867
  N      -3.404828     -6.445590      3.090803
  C      -4.564125     -7.038172      2.412162
  C      -5.881936     -6.761121      3.167977
  N      -5.919330     -5.464479      3.849751
  Mo     -4.067638     -4.537327      3.827535
  N      -2.885720     -5.020823      5.349312
  C      -2.264428     -6.350479      5.310465
  C      -2.968059     -7.240551      4.261264
  H      -2.341903     -6.860183      6.284766
  H      -1.189226     -6.269745      5.072923
  H      -3.875887     -7.667511      4.706573
  H      -2.305746     -8.068839      3.963974
  H      -6.700519     -6.841206      2.423379
  H      -6.054602     -7.582095      3.891783
  H      -4.631889     -6.579853      1.418438
  H      -4.456123     -8.128479      2.276034
  H      -1.599519     -4.687918      0.795913
  H      -3.314402     -5.111015      0.623615
  H      -1.401340     -5.964429      2.831999
  H      -2.046541     -7.021157      1.532746
  C      -3.676122     -1.107107     -0.418853
  C      -3.236548     -2.480171      0.088720
  C      -3.722847     -2.801914      1.522987
  C      -5.163233     -3.358994      1.653253
  N      -6.208867     -2.471539      2.146936
  C      -6.567631     -1.232976      1.547820
  C      -7.216100     -1.172986      0.305455
  C      -7.619123      0.048246     -0.222990
  C      -7.401867      1.231630      0.475547
  C      -6.775256      1.182261      1.726421
  S      -6.478576      2.623867      2.690458
  C      -6.356727     -0.044881      2.253740
  C      -9.391536     -6.035104      5.636216
  C      -8.140466     -6.393393      4.820685
  C      -7.188922     -5.216019      4.647586
  C      -7.778420     -3.877866      4.202421
  N      -7.671352     -2.995823      5.401761
  C      -7.836549     -1.625201      5.446185
  C      -8.620892     -0.865317      4.566637
  C      -8.852461      0.483414      4.813257
  C      -8.290253      1.123004      5.912212
  C      -7.460278      0.391173      6.773968
  S      -6.665704      1.125222      8.163954
  C      -7.230332     -0.963034      6.537488
  C      -1.175814     -5.342370      8.402090
  C      -1.295510     -4.313270      7.274628
  C      -2.649120     -4.173245      6.525368
  C      -3.856466     -4.260958      7.527488
  N      -5.123338     -4.410407      6.791859
  C      -5.949829     -5.441605      7.368659
  C      -5.654492     -6.799174      7.193914
  C      -6.371841     -7.763967      7.898261
  C      -7.388113     -7.398159      8.771591
  C      -7.707931     -6.041937      8.932060
  S      -8.986283     -5.469953      9.973596
  C      -6.980941     -5.077507      8.229347
  H      -3.264935     -0.928031     -1.415991
  H      -3.322755     -0.317420      0.253179
  H      -4.767259     -1.039074     -0.474350
  H      -2.140150     -2.517355      0.099810
  H      -3.593414     -3.252693     -0.605369
  H      -3.637289     -1.846646      2.077957
  H      -5.521359     -3.837428      0.714142
  H      -4.966118     -4.171295      2.401486
  H      -5.845184     -2.179013      3.050485
  H      -7.387244     -2.106077     -0.228360
  H      -8.108632      0.074534     -1.192291
  H      -7.720638      2.181361      0.056085
  H      -6.972807      3.516305      1.814847
  H      -5.876814     -0.068345      3.235505
  H      -9.978647     -6.932732      5.843169
  H     -10.023969     -5.328938      5.088643
  H      -9.116556     -5.562492      6.590880
  H      -8.462845     -6.776235      3.840769
  H      -7.621730     -7.216075      5.330094
  H      -6.771959     -4.926223      5.601407
  H      -8.758109     -3.820433      3.699992
  H      -6.943802     -3.596408      3.577730
  H      -6.756417     -3.295688      5.673221
  H      -9.062194     -1.358448      3.701208
  H      -9.488738      1.041417      4.132872
  H      -8.491041      2.173087      6.098763
  H      -7.266051      2.325161      8.095854
  H      -6.597915     -1.549951      7.227784
  H      -1.427368     -6.355129      8.077627
  H      -1.812433     -5.075343      9.249691
  H      -0.139392     -5.347827      8.752070
  H      -1.080740     -3.323796      7.697031
  H      -0.531020     -4.502197      6.510744
  H      -2.646296     -3.136769      6.131274
  H      -3.712314     -5.120819      8.193622
  H      -3.892844     -3.351502      8.156315
  H      -4.672614     -4.769213      5.897294
  H      -4.842577     -7.078511      6.524362
  H      -6.122566     -8.813958      7.773251
  H      -7.924801     -8.158475      9.331858
  H      -9.313813     -6.657669     10.513501
  H      -7.196359     -4.015289      8.353447
  N      -4.867996     -2.927658      5.013736
  H      -4.168841     -2.217467      5.255781
  H      -5.259728     -3.319367      5.947702
  H      -5.623207     -2.409720      4.563713
105
Coordinates from ORCA-job /scratch/magstr/orcajob__5658520-PYsX/orca E -7130.864605850699
  N      -2.898212     -3.785545      2.226167
  C      -2.526523     -4.915467      1.356017
  C      -2.284035     -6.174976      2.178048
  N      -3.424917     -6.451746      3.082466
  C      -4.591846     -7.044031      2.404211
  C      -5.901876     -6.771379      3.165098
  N      -5.928222     -5.472852      3.849725
  Mo     -4.069684     -4.534202      3.822243
  N      -2.883461     -5.028395      5.348234
  C      -2.272529     -6.367081      5.305971
  C      -2.987593     -7.248905      4.259198
  H      -2.349928     -6.882192      6.279480
  H      -1.195286     -6.296223      5.065012
  H      -3.898365     -7.670433      4.706355
  H      -2.331268     -8.083568      3.957745
  H      -6.722823     -6.852654      2.423410
  H      -6.069869     -7.597238      3.886076
  H      -4.655669     -6.584416      1.409956
  H      -4.483704     -8.137440      2.266600
  H      -1.604309     -4.704122      0.782863
  H      -3.322120     -5.115902      0.609555
  H      -1.414270     -5.980725      2.820490
  H      -2.066783     -7.034177      1.519439
  C      -3.626871     -1.091353     -0.427216
  C      -3.208541     -2.471660      0.083468
  C      -3.712802     -2.790955      1.510307
  C      -5.167587     -3.328036      1.620139
  N      -6.215704     -2.427031      2.097640
  C      -6.553950     -1.200802      1.480256
  C      -7.152345     -1.159481      0.209660
  C      -7.541751      0.057880     -0.341420
  C      -7.364018      1.251541      0.359496
  C      -6.790904      1.215776      1.638912
  S      -6.550263      2.668071      2.611812
  C      -6.383621     -0.005440      2.190728
  C      -9.391940     -6.061619      5.638209
  C      -8.149039     -6.412760      4.805663
  C      -7.199500     -5.234222      4.651318
  C      -7.811471     -3.878688      4.233329
  N      -7.723969     -3.030018      5.465363
  C      -7.887655     -1.660632      5.516616
  C      -8.640737     -0.889871      4.616068
  C      -8.856893      0.463271      4.870900
  C      -8.309604      1.088780      5.990110
  C      -7.507840      0.338470      6.868661
  S      -6.727828      1.054445      8.283222
  C      -7.292050     -1.018266      6.630363
  C      -1.144332     -5.351100      8.381208
  C      -1.273838     -4.320531      7.254692
  C      -2.635422     -4.175339      6.527000
  C      -3.827438     -4.251751      7.552515
  N      -5.103049     -4.410732      6.829705
  C      -5.927853     -5.434527      7.417118
  C      -5.631977     -6.793927      7.244168
  C      -6.358089     -7.755694      7.945612
  C      -7.384384     -7.384376      8.811111
  C      -7.700505     -6.025394      8.967403
  S      -9.001147     -5.447640      9.991218
  C      -6.962485     -5.060129      8.272868
  H      -3.202233     -0.910268     -1.422608
  H      -3.271646     -0.303658      0.251021
  H      -4.717935     -1.004862     -0.497363
  H      -2.110391     -2.522497      0.106212
  H      -3.565175     -3.241183     -0.617740
  H      -3.627249     -1.841049      2.072326
  H      -5.526403     -3.799708      0.684848
  H      -4.992128     -4.152383      2.356401
  H      -5.883912     -2.130017      3.014238
  H      -7.296285     -2.096624     -0.328995
  H      -7.992495      0.076420     -1.333204
  H      -7.674463      2.198358     -0.079978
  H      -7.016195      3.549401      1.703357
  H      -5.951298     -0.025130      3.196382
  H      -9.984795     -6.962536      5.834886
  H     -10.028995     -5.340924      5.109496
  H      -9.110949     -5.609091      6.603022
  H      -8.474452     -6.777090      3.818744
  H      -7.627280     -7.246281      5.296831
  H      -6.788994     -4.971712      5.620905
  H      -8.788223     -3.821954      3.736203
  H      -6.994083     -3.557838      3.594371
  H      -6.806950     -3.297748      5.787718
  H      -9.066537     -1.368083      3.733728
  H      -9.467524      1.040461      4.177746
  H      -8.497686      2.144323      6.178061
  H      -7.312284      2.266497      8.200773
  H      -6.676825     -1.621591      7.325205
  H      -1.407793     -6.365629      8.060291
  H      -1.768654     -5.083675      9.241806
  H      -0.101314     -5.368090      8.722317
  H      -1.044902     -3.329721      7.673308
  H      -0.518185     -4.514707      6.479923
  H      -2.632497     -3.145768      6.128562
  H      -3.677708     -5.108193      8.223314
  H      -3.865233     -3.335669      8.173216
  H      -4.663051     -4.774281      5.927237
  H      -4.818275     -7.078106      6.577720
  H      -6.112861     -8.810290      7.822669
  H      -7.933622     -8.143787      9.366236
  H      -9.338020     -6.640759     10.523551
  H      -7.180181     -3.997030      8.391842
  N      -4.849950     -2.866094      4.996931
  H      -4.140536     -2.160690      5.229286
  H      -5.235005     -3.276264      5.949377
  H      -5.602941     -2.327175      4.562240
