104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658519-5GYn/orca E -7129.999096475274
  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      -5.458834     -2.198633      4.802283
  H      -5.089467     -3.112729      6.141841
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658519-5GYn/orca E -7130.069573894549
  N      -2.928138     -3.762988      2.254905
  C      -2.529709     -4.880877      1.398349
  C      -2.266381     -6.135656      2.225606
  N      -3.401429     -6.424777      3.115722
  C      -4.547957     -7.026565      2.431404
  C      -5.872960     -6.751664      3.182491
  N      -5.918457     -5.456146      3.856010
  Mo     -4.097539     -4.528750      3.845556
  N      -2.919552     -4.995474      5.365047
  C      -2.280279     -6.310576      5.329311
  C      -2.963026     -7.213491      4.280579
  H      -2.355839     -6.814779      6.303131
  H      -1.208689     -6.211030      5.098234
  H      -3.865159     -7.652448      4.721725
  H      -2.289860     -8.029779      3.987817
  H      -6.690829     -6.834252      2.439161
  H      -6.046452     -7.565818      3.910351
  H      -4.618968     -6.571010      1.437447
  H      -4.430214     -8.110538      2.297423
  H      -1.616339     -4.646006      0.833194
  H      -3.321862     -5.090479      0.653244
  H      -1.407607     -5.921351      2.867700
  H      -2.032161     -6.983550      1.569133
  C      -3.742282     -1.097960     -0.387199
  C      -3.285719     -2.464028      0.116457
  C      -3.766054     -2.795920      1.551703
  C      -5.191913     -3.376405      1.691846
  N      -6.233619     -2.512887      2.209387
  C      -6.593224     -1.264754      1.609848
  C      -7.282490     -1.193176      0.393472
  C      -7.679918      0.031196     -0.126943
  C      -7.413109      1.207940      0.554492
  C      -6.740770      1.151794      1.777632
  S      -6.374987      2.588900      2.715971
  C      -6.328671     -0.079185      2.296946
  C      -9.370483     -5.943521      5.675331
  C      -8.127367     -6.334784      4.866696
  C      -7.158939     -5.174659      4.654561
  C      -7.717380     -3.856198      4.176534
  N      -7.570638     -2.957986      5.337288
  C      -7.741770     -1.584470      5.359109
  C      -8.581900     -0.861637      4.499762
  C      -8.830407      0.485861      4.712999
  C      -8.234180      1.166950      5.761661
  C      -7.354616      0.479929      6.604870
  S      -6.521304      1.270657      7.932975
  C      -7.107218     -0.875029      6.398748
  C      -1.202170     -5.339554      8.412674
  C      -1.336954     -4.296934      7.301328
  C      -2.691581     -4.164240      6.546373
  C      -3.904939     -4.296811      7.532378
  N      -5.171817     -4.447790      6.794945
  C      -5.976011     -5.512161      7.345762
  C      -5.663683     -6.859272      7.137865
  C      -6.356529     -7.851265      7.826117
  C      -7.363979     -7.524111      8.717308
  C      -7.704775     -6.180115      8.913259
  S      -8.969841     -5.656186      9.985698
  C      -7.003655     -5.190231      8.222754
  H      -3.334417     -0.916986     -1.380076
  H      -3.398740     -0.308288      0.284121
  H      -4.831032     -1.047203     -0.440312
  H      -2.191885     -2.485301      0.125909
  H      -3.633318     -3.237464     -0.576737
  H      -3.688996     -1.839346      2.106626
  H      -5.544508     -3.859633      0.746718
  H      -4.979679     -4.179698      2.443958
  H      -5.842585     -2.231910      3.103830
  H      -7.491111     -2.124002     -0.125313
  H      -8.202087      0.061958     -1.074060
  H      -7.726015      2.158576      0.142838
  H      -6.882002      3.487712      1.860451
  H      -5.802282     -0.100991      3.255689
  H      -9.962439     -6.826119      5.906520
  H      -9.994528     -5.248344      5.111668
  H      -9.085097     -5.449316      6.611178
  H      -8.463605     -6.740220      3.901310
  H      -7.616930     -7.149019      5.394679
  H      -6.723102     -4.856080      5.585726
  H      -8.707775     -3.805603      3.683852
  H      -6.879580     -3.601234      3.545072
  H      -6.644718     -3.291958      5.553597
  H      -9.052721     -1.390486      3.673524
  H      -9.507545      1.006274      4.049250
  H      -8.448848      2.213671      5.925989
  H      -7.145830      2.453207      7.860344
  H      -6.439808     -1.423460      7.081338
  H      -1.433523     -6.348093      8.073871
  H      -1.843444     -5.094646      9.258359
  H      -0.169787     -5.328153      8.760785
  H      -1.142335     -3.313503      7.738876
  H      -0.569160     -4.460905      6.538777
  H      -2.701447     -3.117585      6.170375
  H      -3.741325     -5.170430      8.173748
  H      -3.953005     -3.407757      8.185628
  H      -4.717892     -4.765796      5.896676
  H      -4.854038     -7.109317      6.455798
  H      -6.091340     -8.889573      7.675068
  H      -7.876650     -8.303996      9.265387
  H      -9.269267     -6.856682     10.504052
  H      -7.232250     -4.135738      8.374899
  N      -4.915322     -2.959222      4.995992
  H      -5.309353     -2.089437      4.619668
  H      -4.984879     -2.926975      6.017745
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658519-5GYn/orca E -7130.111195523143
  N      -2.944287     -3.751771      2.264825
  C      -2.536118     -4.871100      1.401273
  C      -2.277369     -6.123756      2.227116
  N      -3.424861     -6.417385      3.117327
  C      -4.576658     -7.025553      2.426640
  C      -5.896078     -6.760436      3.182809
  N      -5.935965     -5.462699      3.858509
  Mo     -4.121330     -4.512871      3.846129
  N      -2.948760     -4.986783      5.374078
  C      -2.310220     -6.306868      5.336905
  C      -2.989494     -7.208524      4.289811
  H      -2.389568     -6.813669      6.310426
  H      -1.235799     -6.205658      5.111173
  H      -3.894232     -7.648368      4.728325
  H      -2.315664     -8.026689      3.996038
  H      -6.717305     -6.846701      2.445589
  H      -6.061909     -7.575113      3.911782
  H      -4.645709     -6.570678      1.430714
  H      -4.452026     -8.111008      2.293082
  H      -1.615581     -4.636543      0.842978
  H      -3.319621     -5.078676      0.647600
  H      -1.420684     -5.911616      2.878039
  H      -2.037538     -6.974699      1.572720
  C      -3.696746     -1.073404     -0.385175
  C      -3.259179     -2.446478      0.123190
  C      -3.768070     -2.772086      1.546890
  C      -5.207774     -3.334102      1.657160
  N      -6.257583     -2.452795      2.137687
  C      -6.588591     -1.219558      1.504944
  C      -7.216259     -1.182189      0.252341
  C      -7.592534      0.033446     -0.309687
  C      -7.367097      1.229343      0.365488
  C      -6.758307      1.201121      1.626804
  S      -6.450717      2.658468      2.563000
  C      -6.366582     -0.020730      2.187744
  C      -9.357449     -5.949338      5.738124
  C      -8.137753     -6.341059      4.892158
  C      -7.173960     -5.181050      4.678787
  C      -7.754884     -3.835091      4.234612
  N      -7.586565     -2.935799      5.412831
  C      -7.760978     -1.566707      5.425577
  C      -8.600479     -0.846891      4.560486
  C      -8.833746      0.507100      4.773581
  C      -8.221792      1.188397      5.821192
  C      -7.340371      0.495157      6.666177
  S      -6.485823      1.283044      7.988955
  C      -7.108085     -0.864661      6.463958
  C      -1.199521     -5.358181      8.398338
  C      -1.353632     -4.297200      7.304415
  C      -2.716253     -4.160651      6.572126
  C      -3.912065     -4.323183      7.582307
  N      -5.191619     -4.489290      6.864193
  C      -5.965569     -5.575634      7.408298
  C      -5.631867     -6.915717      7.171554
  C      -6.308691     -7.931300      7.845490
  C      -7.322346     -7.632984      8.748291
  C      -7.680809     -6.294500      8.970139
  S      -8.961312     -5.802936     10.049864
  C      -6.993254     -5.279141      8.297679
  H      -3.269127     -0.890700     -1.374900
  H      -3.357309     -0.283872      0.294906
  H      -4.787176     -1.008307     -0.459062
  H      -2.162578     -2.478900      0.151669
  H      -3.600902     -3.219271     -0.578788
  H      -3.696555     -1.820021      2.106244
  H      -5.551565     -3.813458      0.717278
  H      -5.015783     -4.150780      2.404343
  H      -5.912922     -2.154571      3.047387
  H      -7.395026     -2.124845     -0.263250
  H      -8.067894      0.045254     -1.287013
  H      -7.665440      2.174122     -0.080892
  H      -6.919288      3.538826      1.659867
  H      -5.896365     -0.027963      3.175416
  H      -9.952691     -6.835186      5.972217
  H      -9.994139     -5.238805      5.200200
  H      -9.047919     -5.471183      6.679404
  H      -8.494292     -6.730382      3.926093
  H      -7.618364     -7.166515      5.397148
  H      -6.722517     -4.886407      5.615801
  H      -8.751579     -3.786283      3.770490
  H      -6.951709     -3.554002      3.572263
  H      -6.641472     -3.223862      5.653352
  H      -9.080208     -1.373146      3.735645
  H      -9.510459      1.036904      4.108621
  H      -8.424783      2.243020      5.982203
  H      -7.103064      2.474892      7.908564
  H      -6.438066     -1.421671      7.141528
  H      -1.430347     -6.367755      8.047074
  H      -1.833478     -5.132821      9.260523
  H      -0.159417     -5.350328      8.738676
  H      -1.158182     -3.315998      7.754089
  H      -0.590740     -4.444861      6.528705
  H      -2.735558     -3.117042      6.209170
  H      -3.718825     -5.207379      8.204533
  H      -3.969348     -3.445749      8.251837
  H      -4.748516     -4.768984      5.942776
  H      -4.823001     -7.143721      6.479055
  H      -6.030325     -8.968093      7.672887
  H      -7.827804     -8.432646      9.283519
  H      -9.246796     -7.022032     10.544266
  H      -7.239773     -4.229837      8.467901
  N      -4.913095     -2.918794      4.925506
  H      -5.291450     -2.054033      4.524783
  H      -4.989609     -2.854191      5.942104
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658519-5GYn/orca E -7130.141369474381
  N      -2.944087     -3.767245      2.260149
  C      -2.542496     -4.888530      1.384522
  C      -2.293224     -6.142073      2.204083
  N      -3.447968     -6.429726      3.101286
  C      -4.609800     -7.032629      2.410246
  C      -5.914249     -6.766078      3.175349
  N      -5.934437     -5.468728      3.854750
  Mo     -4.120329     -4.509391      3.838986
  N      -2.944056     -4.998707      5.360772
  C      -2.320744     -6.329794      5.319499
  C      -3.013921     -7.225573      4.279395
  H      -2.399063     -6.835374      6.294596
  H      -1.245394     -6.237376      5.089136
  H      -3.921756     -7.657910      4.720909
  H      -2.349439     -8.051153      3.979975
  H      -6.741589     -6.846241      2.446098
  H      -6.079952     -7.580022      3.904990
  H      -4.675310     -6.575972      1.413881
  H      -4.486893     -8.119449      2.274524
  H      -1.618013     -4.660619      0.827108
  H      -3.324789     -5.085151      0.627831
  H      -1.433343     -5.942132      2.858154
  H      -2.060743     -6.997768      1.550827
  C      -3.618902     -1.062209     -0.388473
  C      -3.216592     -2.446842      0.121373
  C      -3.750894     -2.764492      1.534772
  C      -5.211669     -3.294296      1.623417
  N      -6.262604     -2.398245      2.084296
  C      -6.575716     -1.174870      1.433502
  C      -7.148934     -1.157562      0.153182
  C      -7.512851      0.054652     -0.428592
  C      -7.332405      1.259338      0.252834
  C      -6.781942      1.244948      1.543560
  S      -6.538468      2.710005      2.494341
  C      -6.400104      0.028154      2.125343
  C      -9.355750     -6.011850      5.711356
  C      -8.133471     -6.375969      4.855440
  C      -7.180435     -5.203253      4.678530
  C      -7.783862     -3.840971      4.265261
  N      -7.644523     -2.984199      5.482799
  C      -7.823768     -1.616416      5.512108
  C      -8.620554     -0.879709      4.618854
  C      -8.845479      0.476132      4.849800
  C      -8.267102      1.133461      5.935964
  C      -7.426365      0.415582      6.807469
  S      -6.612568      1.172540      8.179345
  C      -7.201601     -0.944465      6.592499
  C      -1.146790     -5.360111      8.357194
  C      -1.320464     -4.302913      7.261108
  C      -2.695916     -4.160721      6.560111
  C      -3.870462     -4.306985      7.597490
  N      -5.161054     -4.482386      6.897557
  C      -5.937941     -5.550475      7.462834
  C      -5.620389     -6.900294      7.250463
  C      -6.320942     -7.893796      7.935676
  C      -7.343827     -7.562515      8.822511
  C      -7.682331     -6.213364      9.017044
  S      -8.981456     -5.677839     10.063946
  C      -6.968175     -5.217601      8.338320
  H      -3.172522     -0.882338     -1.374256
  H      -3.272212     -0.278661      0.299260
  H      -4.707649     -0.968289     -0.480481
  H      -2.119142     -2.502444      0.164447
  H      -3.562639     -3.213223     -0.588880
  H      -3.672478     -1.819741      2.102392
  H      -5.559244     -3.765862      0.688351
  H      -5.043224     -4.125628      2.357645
  H      -5.960078     -2.092160      3.006684
  H      -7.296501     -2.103437     -0.370244
  H      -7.946060      0.059758     -1.428820
  H      -7.623703      2.200900     -0.211527
  H      -6.978240      3.580655      1.561281
  H      -5.982466      0.023400      3.137543
  H      -9.948076     -6.910209      5.920347
  H      -9.999665     -5.288713      5.193801
  H      -9.054251     -5.560957      6.670638
  H      -8.481794     -6.740998      3.875827
  H      -7.608031     -7.211862      5.339143
  H      -6.742758     -4.937434      5.634882
  H      -8.774409     -3.794233      3.799651
  H      -6.997826     -3.514168      3.597922
  H      -6.700720     -3.236336      5.779434
  H      -9.070489     -1.383422      3.762829
  H      -9.487546      1.030672      4.165594
  H      -8.463451      2.191217      6.105677
  H      -7.216202      2.375610      8.085511
  H      -6.562975     -1.524826      7.283100
  H      -1.390340     -6.374305      8.018213
  H      -1.760705     -5.131005      9.236427
  H      -0.097222     -5.359770      8.678625
  H      -1.108892     -3.317870      7.700352
  H      -0.571748     -4.458403      6.469765
  H      -2.716867     -3.126096      6.187300
  H      -3.668713     -5.185551      8.227559
  H      -3.916884     -3.418877      8.253992
  H      -4.735422     -4.766170      5.976036
  H      -4.810465     -7.155688      6.568310
  H      -6.059335     -8.941429      7.783090
  H      -7.873625     -8.346172      9.363699
  H      -9.297114     -6.888644     10.571431
  H      -7.204287     -4.161533      8.484824
  N      -4.857239     -2.907068      4.865254
  H      -5.219491     -2.038635      4.462209
  H      -4.919895     -2.827996      5.882403
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658519-5GYn/orca E -7130.164033155362
  N      -2.966142     -3.765789      2.273778
  C      -2.560442     -4.881166      1.387337
  C      -2.314105     -6.136828      2.199006
  N      -3.474649     -6.427113      3.094048
  C      -4.635458     -7.028488      2.396197
  C      -5.930841     -6.770710      3.167186
  N      -5.941222     -5.476396      3.854265
  Mo     -4.141229     -4.497999      3.842510
  N      -2.965216     -4.998089      5.360183
  C      -2.347312     -6.332796      5.313496
  C      -3.043023     -7.225216      4.275284
  H      -2.424545     -6.839398      6.288542
  H      -1.271611     -6.240529      5.083492
  H      -3.952383     -7.657394      4.714469
  H      -2.380918     -8.051729      3.971745
  H      -6.763530     -6.847579      2.444853
  H      -6.090851     -7.587364      3.894181
  H      -4.696004     -6.567104      1.401323
  H      -4.505219     -8.114279      2.255037
  H      -1.632512     -4.650380      0.836413
  H      -3.337113     -5.070051      0.623599
  H      -1.456429     -5.945480      2.859578
  H      -2.080618     -6.993501      1.546851
  C      -3.561089     -1.030010     -0.363199
  C      -3.190011     -2.424481      0.143079
  C      -3.755055     -2.742853      1.541599
  C      -5.231417     -3.247190      1.599040
  N      -6.282312     -2.342316      2.038713
  C      -6.572826     -1.129504      1.359649
  C      -7.090567     -1.135200      0.055148
  C      -7.435584      0.069702     -0.554022
  C      -7.294075      1.284133      0.120685
  C      -6.802168      1.289482      1.434931
  S      -6.614089      2.767089      2.383637
  C      -6.436858      0.081935      2.046240
  C      -9.347446     -6.040386      5.727504
  C      -8.139775     -6.394838      4.848142
  C      -7.181574     -5.223016      4.691126
  C      -7.791975     -3.846535      4.317997
  N      -7.658763     -3.027060      5.556520
  C      -7.838849     -1.653275      5.583044
  C      -8.614396     -0.921945      4.667501
  C      -8.829321      0.439915      4.884700
  C      -8.262267      1.102753      5.972765
  C      -7.441674      0.386045      6.864787
  S      -6.637819      1.151328      8.241929
  C      -7.226403     -0.978379      6.667821
  C      -1.113952     -5.370855      8.309397
  C      -1.316558     -4.304945      7.227615
  C      -2.708306     -4.159310      6.564968
  C      -3.856252     -4.314374      7.629126
  N      -5.159335     -4.503315      6.950172
  C      -5.924700     -5.571498      7.526957
  C      -5.604979     -6.921815      7.318744
  C      -6.311284     -7.912732      8.001861
  C      -7.342032     -7.578630      8.880101
  C      -7.680109     -6.229418      9.070176
  S      -8.999252     -5.691079     10.098872
  C      -6.958602     -5.232939      8.397744
  H      -3.092675     -0.847182     -1.339417
  H      -3.215322     -0.255642      0.336717
  H      -4.645933     -0.913574     -0.477804
  H      -2.093827     -2.497078      0.205601
  H      -3.531824     -3.181982     -0.579558
  H      -3.677951     -1.806639      2.122253
  H      -5.576009     -3.711107      0.660959
  H      -5.088094     -4.095034      2.318454
  H      -6.020907     -2.032051      2.973190
  H      -7.212032     -2.085468     -0.467195
  H      -7.825850      0.063178     -1.572703
  H      -7.572510      2.218466     -0.367213
  H      -7.019419      3.622560      1.418324
  H      -6.069495      0.086676      3.077208
  H      -9.945694     -6.939767      5.921595
  H      -9.993786     -5.299638      5.237445
  H      -9.034619     -5.618744      6.695832
  H      -8.499919     -6.733619      3.863411
  H      -7.614006     -7.245429      5.306065
  H      -6.744649     -4.992535      5.658472
  H      -8.786686     -3.797401      3.864375
  H      -7.030854     -3.485216      3.634112
  H      -6.721003     -3.256822      5.891738
  H      -9.053701     -1.425808      3.806347
  H      -9.452967      0.997503      4.184566
  H      -8.449628      2.165263      6.127535
  H      -7.229823      2.360250      8.119270
  H      -6.600471     -1.557864      7.367532
  H      -1.364538     -6.384284      7.969578
  H      -1.705517     -5.153922      9.208016
  H      -0.056521     -5.375170      8.607495
  H      -1.093930     -3.321881      7.668118
  H      -0.585242     -4.452161      6.417657
  H      -2.740529     -3.126415      6.193673
  H      -3.636418     -5.191901      8.255096
  H      -3.896648     -3.425664      8.283618
  H      -4.748945     -4.774125      6.024447
  H      -4.792895     -7.182473      6.640422
  H      -6.052082     -8.962256      7.852723
  H      -7.880168     -8.361284      9.415837
  H      -9.321373     -6.905320     10.599592
  H      -7.199581     -4.177408      8.537776
  N      -4.841406     -2.893580      4.810908
  H      -5.191974     -2.024160      4.398614
  H      -4.900027     -2.797511      5.828422
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658519-5GYn/orca E -7130.181416222014
  N      -2.990630     -3.767826      2.288847
  C      -2.579190     -4.873383      1.391019
  C      -2.332683     -6.132928      2.192922
  N      -3.497069     -6.427828      3.083776
  C      -4.653920     -7.026652      2.377733
  C      -5.941572     -6.779010      3.155602
  N      -5.942172     -5.489537      3.852295
  Mo     -4.160988     -4.491197      3.847062
  N      -2.983293     -5.001814      5.357112
  C      -2.370585     -6.339218      5.304084
  C      -3.068093     -7.228036      4.266609
  H      -2.445361     -6.847116      6.278747
  H      -1.294928     -6.246771      5.073436
  H      -3.978223     -7.661278      4.703415
  H      -2.407351     -8.054577      3.959009
  H      -6.780862     -6.850518      2.441219
  H      -6.095240     -7.599782      3.878853
  H      -4.710112     -6.558244      1.385667
  H      -4.515203     -8.110721      2.228463
  H      -1.648993     -4.635622      0.846852
  H      -3.350429     -5.054945      0.620379
  H      -1.477043     -5.950008      2.859006
  H      -2.097221     -6.988977      1.540270
  C      -3.502898     -0.994228     -0.326010
  C      -3.164319     -2.399375      0.172098
  C      -3.761064     -2.723638      1.554062
  C      -5.251550     -3.202741      1.578668
  N      -6.302017     -2.293700      2.002579
  C      -6.573904     -1.091335      1.298056
  C      -7.038652     -1.117529     -0.026170
  C      -7.368631      0.079489     -0.659312
  C      -7.266725      1.301864      0.007970
  C      -6.830001      1.325248      1.341039
  S      -6.697470      2.813321      2.285846
  C      -6.477676      0.127350      1.978178
  C      -9.336334     -6.071172      5.735480
  C      -8.142729     -6.414745      4.834649
  C      -7.174101     -5.246521      4.702390
  C      -7.787517     -3.858303      4.371362
  N      -7.669953     -3.075604      5.627437
  C      -7.850596     -1.696249      5.652207
  C      -8.602091     -0.970398      4.713480
  C      -8.807348      0.397064      4.913144
  C      -8.254514      1.066856      6.002852
  C      -7.457924      0.352216      6.917541
  S      -6.668090      1.127000      8.300174
  C      -7.252586     -1.016540      6.740558
  C      -1.069604     -5.377150      8.256319
  C      -1.304992     -4.307281      7.186139
  C      -2.714747     -4.161932      6.564127
  C      -3.835834     -4.319777      7.653011
  N      -5.150858     -4.518792      6.994871
  C      -5.915492     -5.579342      7.584727
  C      -5.605422     -6.932840      7.382822
  C      -6.327027     -7.914592      8.062970
  C      -7.362808     -7.568272      8.930709
  C      -7.688888     -6.216072      9.115279
  S      -9.022110     -5.664624     10.124829
  C      -6.951339     -5.226619      8.448624
  H      -3.011214     -0.806406     -1.290427
  H      -3.159117     -0.232049      0.388847
  H      -4.582534     -0.855661     -0.463697
  H      -2.070380     -2.488834      0.254489
  H      -3.500491     -3.145324     -0.565409
  H      -3.686055     -1.797727      2.150880
  H      -5.591864     -3.656829      0.634803
  H      -5.134413     -4.068504      2.280744
  H      -6.081939     -1.983748      2.947979
  H      -7.133316     -2.071595     -0.547001
  H      -7.718293      0.061723     -1.692991
  H      -7.535016      2.228613     -0.500510
  H      -7.071687      3.654757      1.294615
  H      -6.156265      0.141208      3.024104
  H      -9.943214     -6.969660      5.910172
  H      -9.981222     -5.310333      5.274783
  H      -9.011727     -5.683517      6.713279
  H      -8.514657     -6.722841      3.844194
  H      -7.620233     -7.282021      5.264575
  H      -6.739735     -5.056503      5.681423
  H      -8.786735     -3.811165      3.927277
  H      -7.051804     -3.461085      3.673898
  H      -6.743320     -3.291678      6.002267
  H      -9.028557     -1.475791      3.846988
  H      -9.410029      0.955459      4.194575
  H      -8.432220      2.133739      6.140832
  H      -7.244646      2.341095      8.146778
  H      -6.640717     -1.593843      7.452379
  H      -1.326707     -6.390731      7.920384
  H      -1.636088     -5.169196      9.173639
  H      -0.004403     -5.382774      8.527282
  H      -1.070767     -3.325067      7.624008
  H      -0.593914     -4.447450      6.356810
  H      -2.758288     -3.130536      6.192002
  H      -3.602495     -5.193178      8.280088
  H      -3.867081     -3.426042      8.299876
  H      -4.755889     -4.786856      6.069188
  H      -4.792917     -7.206051      6.709451
  H      -6.079177     -8.967856      7.918158
  H      -7.916068     -8.344755      9.460678
  H      -9.360502     -6.878226     10.618846
  H      -7.187880     -4.169334      8.580939
  N      -4.830926     -2.887812      4.769793
  H      -5.173719     -2.016845      4.353615
  H      -4.883309     -2.778936      5.787856
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658519-5GYn/orca E -7130.195108550924
  N      -3.019802     -3.770363      2.307367
  C      -2.599740     -4.863875      1.399650
  C      -2.350393     -6.127301      2.192494
  N      -3.517749     -6.427916      3.076992
  C      -4.668005     -7.024383      2.361263
  C      -5.950861     -6.787975      3.144542
  N      -5.943581     -5.503874      3.851025
  Mo     -4.184287     -4.484994      3.855162
  N      -3.004750     -5.003981      5.357420
  C      -2.395706     -6.342836      5.299053
  C      -3.092816     -7.228953      4.261206
  H      -2.468219     -6.851787      6.273373
  H      -1.320066     -6.249620      5.068393
  H      -4.003588     -7.664004      4.694821
  H      -2.431940     -8.054907      3.951512
  H      -6.796250     -6.853835      2.437589
  H      -6.098092     -7.613401      3.863461
  H      -4.720148     -6.547799      1.372834
  H      -4.519826     -8.106136      2.202812
  H      -1.668019     -4.615940      0.862963
  H      -3.365013     -5.040308      0.622016
  H      -1.497030     -5.950901      2.863280
  H      -2.111187     -6.981718      1.538877
  C      -3.453072     -0.954221     -0.276099
  C      -3.143720     -2.370256      0.208519
  C      -3.771138     -2.705243      1.572796
  C      -5.273207     -3.160671      1.562627
  N      -6.322793     -2.248968      1.973608
  C      -6.578995     -1.058057      1.244363
  C      -6.992883     -1.106029     -0.095979
  C      -7.310637      0.080748     -0.754287
  C      -7.248196      1.311665     -0.098807
  C      -6.863253      1.355461      1.249275
  S      -6.784943      2.855133      2.183305
  C      -6.521427      0.169227      1.913081
  C      -9.327019     -6.093085      5.746523
  C      -8.149276     -6.428291      4.823744
  C      -7.164413     -5.268352      4.714566
  C      -7.774606     -3.871368      4.423642
  N      -7.673596     -3.119013      5.691305
  C      -7.850957     -1.734911      5.711014
  C      -8.580394     -1.015469      4.750481
  C      -8.772417      0.357796      4.927269
  C      -8.228659      1.037651      6.014187
  C      -7.455316      0.327047      6.950909
  S      -6.674203      1.113974      8.333098
  C      -7.263687     -1.046579      6.797614
  C      -1.027413     -5.381313      8.203111
  C      -1.296355     -4.307012      7.146458
  C      -2.723567     -4.164788      6.565739
  C      -3.816508     -4.328485      7.678178
  N      -5.143057     -4.534588      7.041682
  C      -5.907955     -5.589007      7.640595
  C      -5.608076     -6.943917      7.435117
  C      -6.344305     -7.921582      8.105215
  C      -7.383794     -7.569255      8.965709
  C      -7.697693     -6.215271      9.155334
  S      -9.042407     -5.659311     10.150810
  C      -6.944929     -5.228920      8.500793
  H      -2.939121     -0.758288     -1.227355
  H      -3.113142     -0.206425      0.455772
  H      -4.527115     -0.796607     -0.435121
  H      -2.052645     -2.474619      0.309685
  H      -3.472658     -3.102702     -0.545561
  H      -3.699441     -1.790759      2.187116
  H      -5.606424     -3.603304      0.610505
  H      -5.184256     -4.044256      2.246106
  H      -6.143709     -1.941229      2.928744
  H      -7.060290     -2.064990     -0.611546
  H      -7.621677      0.048842     -1.799959
  H      -7.508112      2.229007     -0.628293
  H      -7.131290      3.680750      1.168634
  H      -6.241554      0.195623      2.970341
  H      -9.945452     -6.987603      5.901840
  H      -9.967149     -5.310738      5.316654
  H      -8.987402     -5.741377      6.732045
  H      -8.534998     -6.704261      3.829103
  H      -7.633626     -7.313047      5.225314
  H      -6.732542     -5.119863      5.703284
  H      -8.779037     -3.829273      3.988577
  H      -7.063696     -3.443506      3.713432
  H      -6.760816     -3.331378      6.103339
  H      -8.998466     -1.524938      3.882534
  H      -9.355160      0.913944      4.190447
  H      -8.393631      2.108955      6.132346
  H      -7.230860      2.333274      8.148370
  H      -6.664660     -1.618876      7.521961
  H      -1.289425     -6.394574      7.869811
  H      -1.569187     -5.183218      9.137611
  H       0.044512     -5.386063      8.446441
  H      -1.052141     -3.326166      7.582736
  H      -0.606545     -4.437453      6.297929
  H      -2.779968     -3.133543      6.194985
  H      -3.569485     -5.198125      8.305417
  H      -3.837896     -3.430515      8.318299
  H      -4.763258     -4.802457      6.114891
  H      -4.796101     -7.223605      6.763114
  H      -6.107956     -8.976911      7.956299
  H      -7.951379     -8.343109      9.484249
  H      -9.396174     -6.874997     10.629197
  H      -7.176543     -4.170829      8.633099
  N      -4.834090     -2.878665      4.740957
  H      -5.172212     -2.007145      4.321433
  H      -4.881788     -2.758032      5.759159
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658519-5GYn/orca E -7130.206152872786
  N      -3.049692     -3.776570      2.326144
  C      -2.619782     -4.856989      1.409747
  C      -2.366924     -6.124164      2.194599
  N      -3.537124     -6.429944      3.071724
  C      -4.680317     -7.022905      2.345097
  C      -5.960722     -6.797437      3.131986
  N      -5.945874     -5.519279      3.848575
  Mo     -4.208172     -4.481672      3.864659
  N      -3.026882     -5.008515      5.359299
  C      -2.422059     -6.348934      5.296742
  C      -3.118598     -7.231804      4.257295
  H      -2.493685     -6.858881      6.270591
  H      -1.346162     -6.256387      5.066720
  H      -4.030924     -7.667518      4.686892
  H      -2.457768     -8.058016      3.947372
  H      -6.811309     -6.856283      2.431345
  H      -6.103031     -7.628011      3.845690
  H      -4.728568     -6.536776      1.361173
  H      -4.523798     -8.102096      2.176374
  H      -1.686981     -4.597475      0.880781
  H      -3.379094     -5.029609      0.625380
  H      -1.515380     -5.953282      2.869000
  H      -2.123877     -6.976366      1.539308
  C      -3.406227     -0.913449     -0.216784
  C      -3.123915     -2.340985      0.249363
  C      -3.780743     -2.690295      1.595120
  C      -5.292339     -3.122300      1.548920
  N      -6.340349     -2.207485      1.949917
  C      -6.586621     -1.028044      1.199778
  C      -6.956122     -1.096885     -0.152570
  C      -7.267367      0.078385     -0.834222
  C      -7.243048      1.317369     -0.192286
  C      -6.902296      1.381529      1.166636
  S      -6.874925      2.892122      2.086395
  C      -6.565617      0.207912      1.854848
  C      -9.322188     -6.110004      5.752394
  C      -8.160002     -6.437266      4.808548
  C      -7.155246     -5.288919      4.724360
  C      -7.758270     -3.884933      4.470274
  N      -7.676416     -3.156258      5.745733
  C      -7.846128     -1.768952      5.759170
  C      -8.551782     -1.054667      4.776730
  C      -8.726660      0.324129      4.928569
  C      -8.189972      1.014077      6.012294
  C      -7.442425      0.307041      6.971842
  S      -6.668941      1.104688      8.352687
  C      -7.268439     -1.071568      6.843299
  C      -0.984999     -5.378593      8.154376
  C      -1.288715     -4.303360      7.108793
  C      -2.731979     -4.169168      6.566850
  C      -3.797886     -4.338192      7.700884
  N      -5.134554     -4.550202      7.085677
  C      -5.899434     -5.598399      7.693892
  C      -5.606842     -6.954022      7.484731
  C      -6.356191     -7.929713      8.143065
  C      -7.400819     -7.573805      8.995371
  C      -7.705508     -6.218533      9.190717
  S      -9.062168     -5.661674     10.171098
  C      -6.939050     -5.234007      8.549407
  H      -2.871160     -0.707197     -1.154121
  H      -3.070763     -0.182243      0.533716
  H      -4.474490     -0.738352     -0.394938
  H      -2.036048     -2.459698      0.367753
  H      -3.445347     -3.057890     -0.522611
  H      -3.712039     -1.788489      2.227906
  H      -5.615946     -3.551128      0.586809
  H      -5.234304     -4.023411      2.212782
  H      -6.199901     -1.904087      2.912985
  H      -6.996876     -2.060924     -0.660899
  H      -7.545098      0.031223     -1.888635
  H      -7.498682      2.224598     -0.740787
  H      -7.200996      3.701758      1.052426
  H      -6.319629      0.248913      2.919745
  H      -9.954494     -6.998393      5.886441
  H      -9.954286     -5.304803      5.354556
  H      -8.967102     -5.796583      6.745149
  H      -8.558541     -6.678781      3.809949
  H      -7.654623     -7.340408      5.181029
  H      -6.727276     -5.183569      5.721850
  H      -8.766934     -3.850647      4.041343
  H      -7.069416     -3.430057      3.751259
  H      -6.780313     -3.373195      6.193540
  H      -8.963228     -1.568422      3.908375
  H      -9.287880      0.877286      4.172914
  H      -8.339134      2.089723      6.109689
  H      -7.200409      2.330011      8.136838
  H      -6.683859     -1.638451      7.581739
  H      -1.248461     -6.392952      7.825941
  H      -1.503741     -5.188415      9.103576
  H       0.092645     -5.377956      8.370950
  H      -1.037745     -3.322503      7.541730
  H      -0.619653     -4.423930      6.242559
  H      -2.802128     -3.138268      6.196944
  H      -3.537729     -5.203133      8.329493
  H      -3.809754     -3.435356      8.333398
  H      -4.769291     -4.822162      6.157767
  H      -4.793864     -7.236864      6.814821
  H      -6.128539     -8.986226      7.989492
  H      -7.981428     -8.346225      9.501368
  H      -9.429336     -6.879607     10.633014
  H      -7.167594     -4.175472      8.682257
  N      -4.845266     -2.867209      4.723218
  H      -5.180050     -1.995771      4.300686
  H      -4.888883     -2.736512      5.741152
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658519-5GYn/orca E -7130.215214636863
  N      -3.079786     -3.786084      2.344137
  C      -2.638876     -4.853772      1.421128
  C      -2.382155     -6.123395      2.200621
  N      -3.555228     -6.432901      3.070464
  C      -4.691504     -7.022556      2.332998
  C      -5.971318     -6.807474      3.121465
  N      -5.950221     -5.534778      3.846752
  Mo     -4.232291     -4.479912      3.875547
  N      -3.049252     -5.012738      5.363546
  C      -2.448785     -6.354659      5.299300
  C      -3.144907     -7.234746      4.258230
  H      -2.520815     -6.864623      6.273224
  H      -1.372360     -6.264058      5.070518
  H      -4.059595     -7.669384      4.683738
  H      -2.484560     -8.062461      3.950474
  H      -6.825706     -6.859559      2.425570
  H      -6.110032     -7.642781      3.830141
  H      -4.736490     -6.526776      1.353854
  H      -4.527576     -8.099150      2.154365
  H      -1.705416     -4.582332      0.899694
  H      -3.392321     -5.024722      0.630586
  H      -1.531953     -5.956138      2.877438
  H      -2.135496     -6.973692      1.543982
  C      -3.367051     -0.874584     -0.151647
  C      -3.106565     -2.313327      0.292159
  C      -3.790150     -2.679539      1.619232
  C      -5.308626     -3.088938      1.535970
  N      -6.353958     -2.169692      1.928278
  C      -6.594841     -1.000863      1.161906
  C      -6.926281     -1.085968     -0.199534
  C      -7.234192      0.078918     -0.900208
  C      -7.244428      1.324010     -0.270121
  C      -6.940586      1.404505      1.096520
  S      -6.957776      2.923168      2.003217
  C      -6.606242      0.242088      1.804408
  C      -9.322426     -6.123898      5.755914
  C      -8.174449     -6.443495      4.793000
  C      -7.149555     -5.307916      4.732961
  C      -7.744847     -3.899553      4.507877
  N      -7.681828     -3.186481      5.787050
  C      -7.839310     -1.797360      5.793161
  C      -8.521404     -1.086869      4.790504
  C      -8.675175      0.296990      4.917244
  C      -8.141454      0.996160      5.996680
  C      -7.420044      0.291912      6.977751
  S      -6.650446      1.098063      8.355710
  C      -7.267633     -1.091509      6.873718
  C      -0.944966     -5.369090      8.108914
  C      -1.282790     -4.294577      7.073503
  C      -2.740068     -4.171877      6.567765
  C      -3.780218     -4.347094      7.721739
  N      -5.125926     -4.564800      7.127546
  C      -5.888990     -5.608877      7.744271
  C      -5.600549     -6.964515      7.529581
  C      -6.360517     -7.941189      8.174244
  C      -7.411042     -7.585437      9.018998
  C      -7.709844     -6.229810      9.222312
  S      -9.078015     -5.676382     10.188998
  C      -6.932264     -5.244641      8.595517
  H      -2.813442     -0.655766     -1.075246
  H      -3.036915     -0.160892      0.617861
  H      -4.430187     -0.685036     -0.345779
  H      -2.021833     -2.444458      0.425355
  H      -3.420197     -3.013721     -0.497959
  H      -3.724731     -1.791061      2.270539
  H      -5.619790     -3.502140      0.562682
  H      -5.284356     -4.006185      2.179942
  H      -6.248708     -1.872666      2.897551
  H      -6.942848     -2.053774     -0.701562
  H      -7.483666      0.018568     -1.960980
  H      -7.497911      2.222427     -0.833789
  H      -7.269428      3.719681      0.954876
  H      -6.386780      0.296644      2.874154
  H      -9.968654     -7.005179      5.869375
  H      -9.945234     -5.297300      5.388935
  H      -8.953207     -5.847160      6.754522
  H      -8.583616     -6.651991      3.791219
  H      -7.680480     -7.363583      5.138243
  H      -6.727235     -5.243408      5.738360
  H      -8.756732     -3.876532      4.082649
  H      -7.075424     -3.422083      3.782508
  H      -6.804333     -3.414146      6.267385
  H      -8.929852     -1.604924      3.923463
  H      -9.215398      0.847060      4.144146
  H      -8.271955      2.075849      6.073625
  H      -7.152536      2.330063      8.110412
  H      -6.697971     -1.653171      7.626131
  H      -1.207412     -6.385275      7.785407
  H      -1.442972     -5.185842      9.070580
  H       0.137332     -5.360335      8.300577
  H      -1.027968     -3.312859      7.502621
  H      -0.633513     -4.405234      6.191122
  H      -2.825125     -3.141681      6.198624
  H      -3.506204     -5.207138      8.351445
  H      -3.783411     -3.439836      8.347338
  H      -4.774876     -4.843619      6.198172
  H      -4.785512     -7.246720      6.861662
  H      -6.138457     -8.997898      8.014276
  H      -8.002526     -8.358378      9.511339
  H      -9.455875     -6.897421     10.633217
  H      -7.159935     -4.186288      8.731039
  N      -4.862388     -2.853532      4.712567
  H      -5.194986     -1.983197      4.286261
  H      -4.902157     -2.713815      5.729767
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658519-5GYn/orca E -7130.222707060347
  N      -3.108488     -3.798715      2.360000
  C      -2.655619     -4.854500      1.432410
  C      -2.395077     -6.125104      2.209338
  N      -3.571077     -6.436682      3.072522
  C      -4.701084     -7.023797      2.325179
  C      -5.981478     -6.818667      3.114057
  N      -5.956150     -5.550333      3.845766
  Mo     -4.255184     -4.479636      3.886523
  N      -3.070422     -5.016891      5.368964
  C      -2.474279     -6.360220      5.305310
  C      -3.170253     -7.237948      4.263037
  H      -2.547932     -6.869328      6.279744
  H      -1.397102     -6.272543      5.078407
  H      -4.088002     -7.669608      4.684645
  H      -2.511183     -8.068484      3.959384
  H      -6.838391     -6.865357      2.421425
  H      -6.117253     -7.657850      3.818623
  H      -4.744120     -6.518804      1.350806
  H      -4.530398     -8.097848      2.137490
  H      -1.721790     -4.571255      0.918299
  H      -3.403280     -5.025755      0.636242
  H      -1.545847     -5.959609      2.887589
  H      -2.145401     -6.974142      1.551994
  C      -3.331089     -0.839360     -0.084712
  C      -3.088682     -2.288516      0.335483
  C      -3.797828     -2.673023      1.643466
  C      -5.320683     -3.060837      1.522224
  N      -6.362211     -2.136246      1.906887
  C      -6.601919     -0.976370      1.129957
  C      -6.899878     -1.071064     -0.238861
  C      -7.207054      0.086163     -0.952348
  C      -7.249460      1.334309     -0.329481
  C      -6.977155      1.424664      1.043066
  S      -7.034170      2.947009      1.941936
  C      -6.642889      0.270519      1.764123
  C      -9.323205     -6.138384      5.762858
  C      -8.188624     -6.449875      4.782077
  C      -7.146941     -5.325550      4.741493
  C      -7.738389     -3.915993      4.535614
  N      -7.689901     -3.208548      5.814351
  C      -7.834119     -1.818800      5.812684
  C      -8.499101     -1.112067      4.794911
  C      -8.631431      0.275826      4.898469
  C      -8.094091      0.983672      5.970737
  C      -7.392909      0.282662      6.968465
  S      -6.620147      1.096292      8.339809
  C      -7.262323     -1.104785      6.887029
  C      -0.904940     -5.354112      8.065162
  C      -1.277218     -4.281601      7.039680
  C      -2.746751     -4.173544      6.567627
  C      -3.762795     -4.356708      7.739861
  N      -5.116723     -4.579315      7.166108
  C      -5.878116     -5.620619      7.789540
  C      -5.596050     -6.976517      7.565934
  C      -6.366675     -7.954521      8.195818
  C      -7.421074     -7.599389      9.035881
  C      -7.712013     -6.243567      9.250694
  S      -9.087067     -5.692865     10.208977
  C      -6.923571     -5.257686      8.638675
  H      -2.760191     -0.607271     -0.994448
  H      -3.007533     -0.143193      0.703441
  H      -4.389327     -0.637532     -0.293510
  H      -2.007072     -2.430453      0.482574
  H      -3.393694     -2.972166     -0.472546
  H      -3.736448     -1.798192      2.312934
  H      -5.616539     -3.456294      0.536718
  H      -5.333039     -3.992253      2.146080
  H      -6.288697     -1.848194      2.881508
  H      -6.893511     -2.040419     -0.737993
  H      -7.431803      0.016912     -2.018105
  H      -7.502511      2.226403     -0.903247
  H      -7.335978      3.735099      0.884494
  H      -6.444396      0.334718      2.837128
  H      -9.980778     -7.013295      5.859463
  H      -9.938432     -5.294184      5.424477
  H      -8.940639     -5.893437      6.764963
  H      -8.607137     -6.630223      3.778678
  H      -7.703850     -7.383312      5.103721
  H      -6.729948     -5.295788      5.753058
  H      -8.753637     -3.909317      4.114906
  H      -7.088597     -3.420922      3.802366
  H      -6.830312     -3.448654      6.321136
  H      -8.910349     -1.635021      3.932214
  H      -9.156313      0.822151      4.112181
  H      -8.206091      2.066605      6.029012
  H      -7.093584      2.334156      8.068885
  H      -6.703795     -1.660914      7.650656
  H      -1.163445     -6.372714      7.746128
  H      -1.384175     -5.177840      9.037646
  H       0.181080     -5.334250      8.233531
  H      -1.021775     -3.298299      7.465100
  H      -0.646692     -4.381817      6.142560
  H      -2.848298     -3.144284      6.199795
  H      -3.474360     -5.212314      8.369462
  H      -3.758247     -3.446134      8.360187
  H      -4.779992     -4.866875      6.235139
  H      -4.780052     -7.257458      6.898620
  H      -6.151244     -9.011187      8.026848
  H      -8.023078     -8.372928      9.514327
  H      -9.476633     -6.916739     10.634520
  H      -7.148339     -4.199409      8.780235
  N      -4.882053     -2.840674      4.705136
  H      -5.213638     -1.972417      4.274255
  H      -4.918352     -2.692963      5.721363
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658519-5GYn/orca E -7130.228965003780
  N      -3.134161     -3.814409      2.371892
  C      -2.668802     -4.859510      1.441645
  C      -2.404941     -6.129896      2.218420
  N      -3.583891     -6.441712      3.075678
  C      -4.708663     -7.026635      2.319521
  C      -5.990390     -6.830754      3.108045
  N      -5.962873     -5.565670      3.844090
  Mo     -4.275361     -4.481274      3.895523
  N      -3.089159     -5.022279      5.373348
  C      -2.497323     -6.366978      5.312201
  C      -3.193551     -7.242465      4.269098
  H      -2.573738     -6.874595      6.287479
  H      -1.419237     -6.282959      5.087818
  H      -4.115045     -7.669203      4.687123
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  H      -1.734717     -4.565068      0.934715
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  H      -2.153232     -6.978436      1.561035
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  H      -2.709830     -0.563200     -0.915366
  H      -2.981607     -0.129402      0.786339
  H      -4.350548     -0.597165     -0.242301
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  H      -3.363980     -2.934390     -0.448066
  H      -3.745943     -1.809449      2.352516
  H      -5.605085     -3.413349      0.507485
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  H      -6.842028     -2.018807     -0.773564
  H      -7.381616      0.029619     -2.062673
  H      -7.508659      2.238461     -0.949565
  H      -7.401900      3.748557      0.843231
  H      -6.495341      0.361858      2.810237
  H      -9.988491     -7.024829      5.855854
  H      -9.932199     -5.296810      5.460712
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  H      -8.627930     -6.614319      3.770788
  H      -7.722205     -7.401011      5.075381
  H      -6.733115     -5.338792      5.764144
  H      -8.758308     -3.947206      4.140065
  H      -7.110129     -3.425143      3.810003
  H      -6.856321     -3.478062      6.356928
  H      -8.909112     -1.661055      3.939588
  H      -9.120800      0.799792      4.084787
  H      -8.153724      2.058549      5.984590
  H      -7.035645      2.338611      8.020350
  H      -6.703419     -1.664696      7.659257
  H      -1.117968     -6.357767      7.705914
  H      -1.328253     -5.167438      9.003184
  H       0.223133     -5.303592      8.168613
  H      -1.018192     -3.281553      7.427971
  H      -0.658456     -4.356510      6.095452
  H      -2.870743     -3.147427      6.198578
  H      -3.442278     -5.219265      8.381850
  H      -3.733166     -3.454615      8.369980
  H      -4.784008     -4.892495      6.266913
  H      -4.778551     -7.271264      6.932145
  H      -6.169756     -9.022233      8.040212
  H      -8.045883     -8.379074      9.520206
  H      -9.494402     -6.921689     10.640195
  H      -7.131667     -4.207777      8.824326
  N      -4.901391     -2.831600      4.698392
  H      -5.232958     -1.966017      4.262858
  H      -4.934742     -2.677424      5.713711
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658519-5GYn/orca E -7130.234278494847
  N      -3.156957     -3.830806      2.381007
  C      -2.678741     -4.865782      1.448994
  C      -2.412150     -6.135732      2.226423
  N      -3.593938     -6.446896      3.078308
  C      -4.714606     -7.028969      2.313926
  C      -5.998051     -6.842190      3.101745
  N      -5.970256     -5.579991      3.841475
  Mo     -4.292730     -4.484419      3.902901
  N      -3.105510     -5.030063      5.376474
  C      -2.517669     -6.375958      5.318147
  C      -3.214453     -7.248492      4.273787
  H      -2.597595     -6.882443      6.294074
  H      -1.438630     -6.295612      5.096820
  H      -4.140131     -7.669093      4.688324
  H      -2.561473     -8.088032      3.980615
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  H      -4.533157     -8.098115      2.109133
  H      -1.744380     -4.560469      0.949432
  H      -3.414852     -5.041237      0.642703
  H      -1.564325     -5.970672      2.905997
  H      -2.159372     -6.983944      1.568893
  C      -3.263153     -0.780542      0.045067
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  C      -3.804107     -2.669802      1.686852
  C      -5.329178     -3.017874      1.488634
  N      -6.360180     -2.080261      1.860919
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  H      -2.660281     -0.521121     -0.836244
  H      -2.958187     -0.117222      0.868152
  H      -4.312228     -0.561043     -0.191670
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  H      -3.753850     -1.822388      2.390619
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  H      -5.420403     -3.970365      2.071906
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  H      -6.787755     -1.990266     -0.808151
  H      -7.332942      0.052932     -2.098765
  H      -7.518504      2.256190     -0.980878
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  H      -6.543432      0.382762      2.790147
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  H      -9.925435     -5.306802      5.499283
  H      -8.909708     -5.982137      6.788650
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  H      -8.922169     -1.685765      3.946508
  H      -9.105213      0.777984      4.060070
  H      -8.113122      2.051104      5.938043
  H      -6.979051      2.344537      7.962959
  H      -6.696046     -1.664793      7.654452
  H      -1.073503     -6.344371      7.663947
  H      -1.276970     -5.159908      8.967685
  H       0.261860     -5.274025      8.106453
  H      -1.017125     -3.266534      7.393203
  H      -0.669255     -4.332280      6.050771
  H      -2.892774     -3.152946      6.196588
  H      -3.411111     -5.230805      8.388911
  H      -3.708629     -3.467896      8.378121
  H      -4.787508     -4.922203      6.293975
  H      -4.780814     -7.290204      6.966983
  H      -6.193388     -9.031474      8.062258
  H      -8.070978     -8.375531      9.534977
  H      -9.510470     -6.909839     10.652732
  H      -7.111511     -4.210958      8.861816
  N      -4.919606     -2.827859      4.694238
  H      -5.252033     -1.964744      4.255181
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104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658519-5GYn/orca E -7130.238876961696
  N      -3.178204     -3.845650      2.387742
  C      -2.686413     -4.870446      1.454196
  C      -2.416896     -6.140241      2.231968
  N      -3.601067     -6.451221      3.079061
  C      -4.718573     -7.029607      2.306785
  C      -6.003870     -6.852560      3.093928
  N      -5.977753     -5.593422      3.837723
  Mo     -4.307798     -4.488681      3.908645
  N      -3.119571     -5.040150      5.377784
  C      -2.534544     -6.386641      5.321486
  C      -3.231747     -7.255478      4.275146
  H      -2.617948     -6.892786      6.297621
  H      -1.454653     -6.308934      5.103388
  H      -4.161523     -7.669823      4.686341
  H      -2.582998     -8.099780      3.985853
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  H      -1.751886     -4.553990      0.962321
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  H      -2.163452     -6.987752      1.573709
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  C      -3.805542     -2.668475      1.707108
  C      -5.328852     -2.999019      1.470449
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  C      -7.715626     -6.238250      9.335091
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  C      -6.890097     -5.269826      8.743959
  H      -2.615631     -0.477749     -0.756858
  H      -2.942009     -0.104021      0.949080
  H      -4.278513     -0.527684     -0.141738
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  H      -3.294481     -2.860940     -0.397441
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  H      -6.730868     -1.958051     -0.842260
  H      -7.283307      0.081502     -2.131610
  H      -7.529035      2.276152     -1.006999
  H      -7.543869      3.771488      0.803468
  H      -6.590536      0.400657      2.771998
  H      -9.986808     -7.066073      5.865119
  H      -9.916452     -5.324288      5.539760
  H      -8.887971     -6.029750      6.802199
  H      -8.661474     -6.599114      3.765792
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  H      -6.736052     -5.401097      5.776593
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  H      -7.167789     -3.446240      3.802606
  H      -6.901982     -3.527407      6.393771
  H      -8.938860     -1.709277      3.952186
  H      -9.096789      0.757148      4.038018
  H      -8.078224      2.042183      5.894131
  H      -6.925705      2.347285      7.906107
  H      -6.686759     -1.666741      7.644556
  H      -1.032306     -6.334321      7.620104
  H      -1.231754     -5.157562      8.931560
  H       0.295976     -5.248706      8.047609
  H      -1.018169     -3.255029      7.361565
  H      -0.679448     -4.310643      6.008897
  H      -2.914416     -3.161157      6.194329
  H      -3.381820     -5.247523      8.390767
  H      -3.685167     -3.486353      8.385003
  H      -4.791170     -4.956700      6.316737
  H      -4.786945     -7.314216      7.007321
  H      -6.222302     -9.037803      8.098915
  H      -8.099536     -8.359823      9.562223
  H      -9.527372     -6.878049     10.672136
  H      -7.090139     -4.206961      8.890882
  N      -4.937544     -2.829868      4.693671
  H      -5.272455     -1.968797      4.253007
  H      -4.966255     -2.671301      5.708535
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658519-5GYn/orca E -7130.242928386240
  N      -3.198384     -3.857789      2.392614
  C      -2.692385     -4.871924      1.457283
  C      -2.419555     -6.142282      2.234272
  N      -3.605518     -6.454322      3.077139
  C      -4.720688     -7.027907      2.297202
  C      -6.007725     -6.861387      3.083923
  N      -5.984883     -5.605725      3.832633
  Mo     -4.320713     -4.493794      3.912910
  N      -3.131347     -5.052693      5.377102
  C      -2.547622     -6.399028      5.321130
  C      -3.245095     -7.263293      4.272033
  H      -2.633827     -6.905940      6.296857
  H      -1.467062     -6.322491      5.105912
  H      -4.178559     -7.671943      4.680239
  H      -2.600822     -8.111732      3.984620
  H      -6.864905     -6.896645      2.391407
  H      -6.135001     -7.714593      3.772777
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  H      -4.531347     -8.091317      2.071131
  H      -1.757802     -4.543854      0.973544
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  H      -2.165558     -6.988391      1.574380
  C      -3.206578     -0.722492      0.172847
  C      -3.001348     -2.200766      0.502943
  C      -3.807299     -2.665433      1.726427
  C      -5.327285     -2.980005      1.451774
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  S      -7.334325      2.995630      1.852204
  C      -6.766771      0.352267      1.671102
  C      -9.297763     -6.233585      5.818272
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  C      -1.258729     -4.238223      6.911692
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  N      -5.071714     -4.652188      7.267266
  C      -5.838821     -5.662229      7.934786
  C      -5.607614     -7.029104      7.714208
  C      -6.429387     -7.977459      8.324471
  C      -7.483567     -7.582721      9.146568
  C      -7.719732     -6.217015      9.366479
  S      -9.091541     -5.617279     10.298217
  C      -6.880706     -5.262180      8.772278
  H      -2.572702     -0.432611     -0.676623
  H      -2.931603     -0.088835      1.029107
  H      -4.246819     -0.495220     -0.094143
  H      -1.933244     -2.367350      0.711140
  H      -3.255673     -2.822159     -0.370848
  H      -3.774665     -1.846406      2.462997
  H      -5.536880     -3.283930      0.413423
  H      -5.494898     -3.945169      1.994796
  H      -6.376190     -1.792559      2.802081
  H      -6.674745     -1.923345     -0.875326
  H      -7.236458      0.113019     -2.162267
  H      -7.542187      2.297081     -1.030967
  H      -7.617834      3.781148      0.787855
  H      -6.636565      0.417449      2.753953
  H      -9.975976     -7.095911      5.878138
  H      -9.903961     -5.348983      5.581860
  H      -8.859944     -6.078950      6.816932
  H      -8.674097     -6.601040      3.768091
  H      -7.741194     -7.459100      5.008156
  H      -6.735288     -5.423876      5.778809
  H      -8.799487     -4.062892      4.198266
  H      -7.198479     -3.462718      3.793382
  H      -6.923423     -3.551173      6.403596
  H      -8.956724     -1.731527      3.955313
  H      -9.092443      0.737447      4.017313
  H      -8.047494      2.031772      5.852394
  H      -6.875140      2.346668      7.850137
  H      -6.676449     -1.671209      7.630277
  H      -0.996388     -6.329653      7.575937
  H      -1.193573     -5.162179      8.896132
  H       0.324671     -5.230960      7.993585
  H      -1.020288     -3.249119      7.333964
  H      -0.688818     -4.293893      5.970809
  H      -2.934785     -3.172627      6.192398
  H      -3.354925     -5.270162      8.387891
  H      -3.663071     -3.510548      8.391204
  H      -4.795516     -4.996443      6.336025
  H      -4.796610     -7.342921      7.055173
  H      -6.255785     -9.041206      8.152099
  H      -8.131308     -8.332325      9.602893
  H      -9.545554     -6.827386     10.698249
  H      -7.068821     -4.196089      8.911858
  N      -4.955203     -2.837221      4.697627
  H      -5.294747     -1.977569      4.258050
  H      -4.981961     -2.681429      5.712996
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658519-5GYn/orca E -7130.246584578091
  N      -3.218388     -3.867545      2.395482
  C      -2.698006     -4.870793      1.458118
  C      -2.421343     -6.142412      2.233182
  N      -3.608317     -6.456843      3.072715
  C      -4.722069     -7.024599      2.285638
  C      -6.010512     -6.868923      3.072374
  N      -5.991783     -5.616971      3.826670
  Mo     -4.332018     -4.499873      3.915879
  N      -3.141116     -5.067562      5.374462
  C      -2.557144     -6.413137      5.317021
  C      -3.255077     -7.272199      4.264805
  H      -2.645083     -6.921976      6.291746
  H      -1.476178     -6.336400      5.103775
  H      -4.191578     -7.675943      4.670930
  H      -2.615352     -8.123994      3.977118
  H      -6.866558     -6.902513      2.378192
  H      -6.135388     -7.726867      3.755585
  H      -4.769382     -6.468112      1.340454
  H      -4.529835     -8.084704      2.046954
  H      -1.763544     -4.530948      0.982691
  H      -3.415195     -5.053377      0.636309
  H      -1.575502     -5.976877      2.914330
  H      -2.166903     -6.986499      1.570867
  C      -3.184779     -0.691799      0.234867
  C      -2.980716     -2.174445      0.544934
  C      -3.810496     -2.660943      1.744109
  C      -5.325766     -2.960932      1.432396
  N      -6.339434     -1.998985      1.786660
  C      -6.600716     -0.859094      1.007378
  C      -6.748023     -0.937005     -0.388488
  C      -7.076001      0.210511     -1.108511
  C      -7.283673      1.436308     -0.474415
  C      -7.149702      1.511858      0.919536
  S      -7.405616      3.004769      1.835092
  C      -6.793792      0.371755      1.649956
  C      -9.281239     -6.267172      5.837943
  C      -8.215514     -6.518126      4.766793
  C      -7.151429     -5.406409      4.762695
  C      -7.780529     -4.013843      4.573858
  N      -7.736186     -3.274695      5.831068
  C      -7.832880     -1.887818      5.800419
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  C      -8.566233      0.193535      4.798397
  C      -7.965432      0.931280      5.816069
  C      -7.281553      0.249509      6.838125
  S      -6.449359      1.092890      8.154309
  C      -7.217349     -1.146014      6.829549
  C      -0.742984     -5.302218      7.854953
  C      -1.256184     -4.236569      6.884327
  C      -2.761844     -4.210909      6.536477
  C      -3.680072     -4.446910      7.773640
  N      -5.060807     -4.677148      7.281378
  C      -5.833002     -5.671023      7.967642
  C      -5.616305     -7.042628      7.763392
  C      -6.450911     -7.974792      8.381457
  C      -7.503260     -7.559444      9.195429
  C      -7.724320     -6.188872      9.400015
  S      -9.092496     -5.563640     10.320123
  C      -6.872653     -5.250262      8.798110
  H      -2.535102     -0.385464     -0.596651
  H      -2.930032     -0.071566      1.107015
  H      -4.220412     -0.464365     -0.049562
  H      -1.916716     -2.342180      0.772493
  H      -3.215703     -2.781941     -0.343999
  H      -3.789320     -1.856629      2.496573
  H      -5.509570     -3.239943      0.382496
  H      -5.527771     -3.929681      1.956131
  H      -6.389371     -1.777601      2.778891
  H      -6.618604     -1.887035     -0.907704
  H      -7.188323      0.146726     -2.192329
  H      -7.551708      2.319167     -1.055369
  H      -7.686328      3.790901      0.770473
  H      -6.680254      0.433672      2.734844
  H      -9.960039     -7.129067      5.896454
  H      -9.889068     -5.378363      5.622447
  H      -8.828286     -6.125941      6.832011
  H      -8.684273     -6.610130      3.773866
  H      -7.735321     -7.481482      4.992354
  H      -6.734131     -5.441099      5.778986
  H      -8.817450     -4.099807      4.211934
  H      -7.229071     -3.482476      3.781308
  H      -6.946569     -3.574583      6.409647
  H      -8.973994     -1.750878      3.954482
  H      -9.090187      0.720382      3.998391
  H      -8.021722      2.020118      5.815834
  H      -6.830489      2.341364      7.799999
  H      -6.668783     -1.679592      7.613824
  H      -0.964433     -6.328539      7.533477
  H      -1.160786     -5.170754      8.862290
  H       0.349238     -5.218097      7.944443
  H      -1.023365     -3.247266      7.309223
  H      -0.697485     -4.281388      5.936100
  H      -2.953897     -3.186969      6.190068
  H      -3.330429     -5.297327      8.380893
  H      -3.643071     -3.539118      8.396417
  H      -4.801082     -5.041029      6.352647
  H      -4.806903     -7.374315      7.110838
  H      -6.288573     -9.042200      8.221302
  H      -8.161839     -8.296621      9.656420
  H      -9.562568     -6.764062     10.730634
  H      -7.048968     -4.180585      8.925495
  N      -4.972595     -2.849347      4.706173
  H      -5.319354     -1.990457      4.270754
  H      -4.997210     -2.699563      5.722499
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658519-5GYn/orca E -7130.252420325577
  N      -3.238823     -3.874730      2.395116
  C      -2.703680     -4.868823      1.454933
  C      -2.421418     -6.142890      2.227947
  N      -3.608325     -6.461385      3.067698
  C      -4.722301     -7.025438      2.275259
  C      -6.012424     -6.879303      3.062639
  N      -5.998705     -5.628765      3.822028
  Mo     -4.342202     -4.504933      3.919868
  N      -3.148203     -5.083246      5.373207
  C      -2.561162     -6.429031      5.313533
  C      -3.258402     -7.284150      4.257057
  H      -2.649883     -6.940548      6.286926
  H      -1.479976     -6.350036      5.102002
  H      -4.196737     -7.684918      4.662065
  H      -2.622059     -8.137841      3.967554
  H      -6.867230     -6.912599      2.366696
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  H      -4.772644     -6.458228      1.336649
  H      -4.527197     -8.082324      2.024946
  H      -1.769995     -4.517196      0.986908
  H      -3.414879     -5.053638      0.628365
  H      -1.575251     -5.976595      2.908307
  H      -2.166793     -6.984749      1.562873
  C      -3.163163     -0.662694      0.287210
  C      -2.961362     -2.148914      0.580473
  C      -3.814807     -2.653874      1.755499
  C      -5.325781     -2.938752      1.409733
  N      -6.332135     -1.967275      1.759518
  C      -6.598124     -0.829343      0.982904
  C      -6.720397     -0.898657     -0.416177
  C      -7.053987      0.249330     -1.133044
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  C      -7.179597      1.534438      0.902282
  S      -7.470277      3.017417      1.824051
  C      -6.818586      0.394802      1.630319
  C      -9.267664     -6.303678      5.856234
  C      -8.213959     -6.543046      4.770404
  C      -7.156228     -5.425257      4.763124
  C      -7.798318     -4.037988      4.569896
  N      -7.749524     -3.288756      5.820672
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  C      -8.507284     -1.217357      4.752615
  C      -8.562469      0.178361      4.775521
  C      -7.949170      0.917713      5.784617
  C      -7.264488      0.237011      6.806783
  S      -6.420117      1.082212      8.114055
  C      -7.210320     -1.159015      6.806264
  C      -0.721178     -5.305261      7.823492
  C      -1.252612     -4.238733      6.863622
  C      -2.761869     -4.225624      6.531860
  C      -3.665921     -4.471836      7.776499
  N      -5.049695     -4.701107      7.296545
  C      -5.827055     -5.677175      8.002687
  C      -5.622203     -7.053165      7.818158
  C      -6.468055     -7.968953      8.445762
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  C      -7.728754     -6.157583      9.434488
  S      -9.095359     -5.506853     10.339132
  C      -6.865710     -5.235420      8.823710
  H      -2.497580     -0.342404     -0.526225
  H      -2.928912     -0.054358      1.173358
  H      -4.193499     -0.434571     -0.015378
  H      -1.902085     -2.318530      0.828144
  H      -3.176812     -2.743964     -0.321788
  H      -3.804584     -1.863192      2.522027
  H      -5.484733     -3.193628      0.350010
  H      -5.560537     -3.909728      1.915030
  H      -6.400448     -1.758182      2.753289
  H      -6.569075     -1.842317     -0.940919
  H      -7.147506      0.191507     -2.219002
  H      -7.562624      2.350131     -1.073318
  H      -7.749324      3.806142      0.760923
  H      -6.719653      0.450793      2.716999
  H      -9.945256     -7.166390      5.915685
  H      -9.878268     -5.413254      5.655801
  H      -8.802693     -6.170128      6.845950
  H      -8.692892     -6.629001      3.781815
  H      -7.727640     -7.506258      4.983183
  H      -6.737111     -5.455174      5.779105
  H      -8.838786     -4.137715      4.221084
  H      -7.261401     -3.507313      3.766278
  H      -6.973414     -3.597713      6.411314
  H      -8.993262     -1.768893      3.948297
  H      -9.089594      0.704492      3.977135
  H      -7.997601      2.006903      5.778178
  H      -6.786529      2.331830      7.748478
  H      -6.662084     -1.691842      7.591370
  H      -0.936605     -6.331435      7.497679
  H      -1.131954     -5.183303      8.834920
  H       0.370942     -5.211900      7.904534
  H      -1.024340     -3.249747      7.291683
  H      -0.703716     -4.273858      5.909219
  H      -2.968480     -3.202440      6.191836
  H      -3.308035     -5.324689      8.376023
  H      -3.624082     -3.567542      8.404138
  H      -4.807399     -5.086450      6.371855
  H      -4.813107     -7.402681      7.174031
  H      -6.314846     -9.039873      8.300869
  H      -8.188150     -8.257479      9.716276
  H      -9.579414     -6.696941     10.763281
  H      -7.032220     -4.162429      8.935972
  N      -4.990037     -2.862386      4.719208
  H      -5.346124     -2.003702      4.289951
  H      -5.012862     -2.720153      5.737053
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658519-5GYn/orca E -7130.254098438491
  N      -3.243485     -3.881996      2.400595
  C      -2.709017     -4.870487      1.455951
  C      -2.428583     -6.148146      2.224069
  N      -3.615715     -6.465709      3.062314
  C      -4.733035     -7.017498      2.266767
  C      -6.020994     -6.874521      3.058018
  N      -6.002895     -5.628403      3.823287
  Mo     -4.342064     -4.513237      3.924438
  N      -3.146023     -5.102727      5.370178
  C      -2.565620     -6.450195      5.304212
  C      -3.271812     -7.296325      4.246864
  H      -2.654161     -6.964804      6.276035
  H      -1.484746     -6.376082      5.089423
  H      -4.212908     -7.689631      4.652747
  H      -2.643808     -8.154769      3.953390
  H      -6.876843     -6.901789      2.362951
  H      -6.143965     -7.740168      3.731499
  H      -4.783870     -6.439987      1.334533
  H      -4.542531     -8.072393      2.004951
  H      -1.774905     -4.516621      0.990667
  H      -3.419919     -5.050849      0.628108
  H      -1.581290     -5.986776      2.904034
  H      -2.177745     -6.987971      1.555063
  C      -3.150519     -0.643162      0.335424
  C      -2.948271     -2.132108      0.613776
  C      -3.811037     -2.651609      1.775802
  C      -5.319927     -2.926290      1.415379
  N      -6.319833     -1.949382      1.767047
  C      -6.583640     -0.811760      0.989985
  C      -6.698016     -0.880289     -0.409947
  C      -7.029311      0.267318     -1.128372
  C      -7.270808      1.484783     -0.490983
  C      -7.166516      1.551862      0.905984
  S      -7.461939      3.034929      1.826032
  C      -6.808267      0.412772      1.635957
  C      -9.264955     -6.300115      5.862391
  C      -8.211707     -6.543232      4.777535
  C      -7.159232     -5.420770      4.762564
  C      -7.812211     -4.040812      4.553430
  N      -7.774586     -3.277457      5.796275
  C      -7.871704     -1.892478      5.746891
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  C      -8.614893      0.170522      4.714465
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  C      -7.323804      0.262607      6.748599
  S      -6.492844      1.129401      8.050146
  C      -7.256719     -1.132760      6.763146
  C      -0.695352     -5.329903      7.792410
  C      -1.238747     -4.258719      6.844495
  C      -2.750951     -4.249265      6.526443
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  N      -5.031220     -4.727634      7.307365
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  C      -6.463942     -7.981146      8.480175
  C      -7.498592     -7.535106      9.300258
  C      -7.691729     -6.157933      9.488414
  S      -9.034435     -5.495085     10.420069
  C      -6.830880     -5.244129      8.861722
  H      -2.478469     -0.312304     -0.468258
  H      -2.925827     -0.044507      1.230501
  H      -4.178638     -0.414133      0.026184
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  H      -3.154920     -2.717236     -0.296949
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  H      -5.468506     -3.167788      0.351023
  H      -5.568401     -3.897879      1.910633
  H      -6.391422     -1.745549      2.761580
  H      -6.543114     -1.823512     -0.934278
  H      -7.116926      0.209280     -2.214728
  H      -7.540673      2.367302     -1.071369
  H      -7.738260      3.822929      0.761798
  H      -6.713142      0.469949      2.722806
  H      -9.940346     -7.163912      5.928562
  H      -9.877696     -5.412436      5.656772
  H      -8.798586     -6.158294      6.849645
  H      -8.691250     -6.636832      3.789989
  H      -7.721630     -7.503343      4.995584
  H      -6.740638     -5.437800      5.779138
  H      -8.851249     -4.155690      4.204432
  H      -7.279323     -3.512754      3.745074
  H      -7.004934     -3.580177      6.397700
  H      -9.026728     -1.789685      3.908009
  H      -9.145454      0.683177      3.909748
  H      -8.069799      2.014566      5.699062
  H      -6.861289      2.372216      7.664431
  H      -6.707856     -1.651790      7.556673
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  H      -1.098646     -5.216566      8.807758
  H       0.396914     -5.232761      7.865373
  H      -1.010326     -3.271923      7.277331
  H      -0.698553     -4.285583      5.884915
  H      -2.965426     -3.224982      6.194452
  H      -3.281026     -5.367555      8.363039
  H      -3.591962     -3.610344      8.413799
  H      -4.801681     -5.118424      6.380406
  H      -4.822146     -7.431687      7.184396
  H      -6.322366     -9.053423      8.334213
  H      -8.165304     -8.253378      9.778849
  H      -9.520596     -6.680611     10.854168
  H      -6.984286     -4.169554      8.977445
  N      -4.984721     -2.874545      4.737001
  H      -5.350666     -2.016375      4.315119
  H      -4.999310     -2.738604      5.755652
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658519-5GYn/orca E -7130.255903324137
  N      -3.246982     -3.880142      2.403643
  C      -2.699686     -4.859168      1.457762
  C      -2.420285     -6.139386      2.223218
  N      -3.613208     -6.461498      3.051051
  C      -4.728432     -6.999804      2.241934
  C      -6.018305     -6.870336      3.033921
  N      -6.002245     -5.632563      3.812602
  Mo     -4.343768     -4.518161      3.920858
  N      -3.146934     -5.116593      5.361913
  C      -2.572009     -6.465828      5.292072
  C      -3.283064     -7.302252      4.231150
  H      -2.664178     -6.983971      6.261834
  H      -1.490572     -6.396084      5.078382
  H      -4.229466     -7.686364      4.633477
  H      -2.663537     -8.166346      3.936094
  H      -6.873954     -6.892429      2.338261
  H      -6.138185     -7.744294      3.697046
  H      -4.778011     -6.405683      1.320155
  H      -4.537349     -8.049975      1.961921
  H      -1.763309     -4.497228      1.003285
  H      -3.402190     -5.038767      0.622583
  H      -1.577447     -5.979228      2.908880
  H      -2.165024     -6.976087      1.551891
  C      -3.137063     -0.607050      0.393663
  C      -2.926093     -2.097554      0.656632
  C      -3.807011     -2.640971      1.794107
  C      -5.308405     -2.912615      1.403845
  N      -6.310134     -1.934015      1.746664
  C      -6.581761     -0.803564      0.963906
  C      -6.673582     -0.875050     -0.437736
  C      -7.013600      0.266184     -1.162301
  C      -7.285760      1.479929     -0.530207
  C      -7.203865      1.549750      0.868208
  S      -7.538161      3.028489      1.782115
  C      -6.837421      0.417755      1.604818
  C      -9.207376     -6.334462      5.929672
  C      -8.186496     -6.564068      4.809974
  C      -7.142985     -5.434079      4.772142
  C      -7.811481     -4.059925      4.567107
  N      -7.769471     -3.290956      5.806734
  C      -7.868002     -1.906429      5.754263
  C      -8.545709     -1.243602      4.712191
  C      -8.617440      0.151385      4.715558
  C      -8.014729      0.911812      5.715102
  C      -7.326281      0.253418      6.749110
  S      -6.500068      1.126616      8.049436
  C      -7.255858     -1.141761      6.768484
  C      -0.674946     -5.351826      7.754757
  C      -1.232739     -4.271509      6.825670
  C      -2.747231     -4.269651      6.519224
  C      -3.628510     -4.552787      7.769662
  N      -5.021336     -4.747401      7.303202
  C      -5.823896     -5.691018      8.024439
  C      -5.679858     -7.073348      7.831479
  C      -6.548555     -7.956060      8.474928
  C      -7.560847     -7.480530      9.305754
  C      -7.707036     -6.098664      9.501632
  S      -9.013176     -5.397517     10.455717
  C      -6.824358     -5.209855      8.870044
  H      -2.451423     -0.258769     -0.391005
  H      -2.937850     -0.018253      1.301302
  H      -4.160604     -0.384117      0.065482
  H      -1.872727     -2.262391      0.931679
  H      -3.108409     -2.672430     -0.265824
  H      -3.814708     -1.875735      2.585608
  H      -5.431639     -3.139641      0.333516
  H      -5.572787     -3.884318      1.887197
  H      -6.394187     -1.731896      2.740454
  H      -6.495057     -1.815774     -0.959037
  H      -7.083480      0.205540     -2.249865
  H      -7.562016      2.357177     -1.115628
  H      -7.813181      3.810379      0.712989
  H      -6.759762      0.477492      2.692895
  H      -9.878701     -7.200387      6.008320
  H      -9.827540     -5.445948      5.751462
  H      -8.711487     -6.200569      6.905009
  H      -8.694887     -6.653320      3.836588
  H      -7.684402     -7.522865      5.005659
  H      -6.706902     -5.444256      5.781748
  H      -8.853530     -4.187353      4.231849
  H      -7.293573     -3.529134      3.750520
  H      -7.007417     -3.597119      6.415082
  H      -9.026789     -1.812984      3.917413
  H      -9.150050      0.660109      3.909674
  H      -8.075690      2.000145      5.693115
  H      -6.856696      2.368260      7.648951
  H      -6.709724     -1.656530      7.566175
  H      -0.883238     -6.372997      7.409413
  H      -1.073475     -5.256479      8.773893
  H       0.416956     -5.246918      7.823020
  H      -1.008546     -3.289060      7.270488
  H      -0.699833     -4.281554      5.861583
  H      -2.973004     -3.243608      6.201191
  H      -3.268616     -5.431339      8.330183
  H      -3.564528     -3.674150      8.430668
  H      -4.812839     -5.150707      6.377900
  H      -4.898951     -7.454330      7.170113
  H      -6.442591     -9.031719      8.323314
  H      -8.245955     -8.178964      9.787851
  H      -9.533990     -6.568891     10.888177
  H      -6.941027     -4.131336      8.992607
  N      -4.991468     -2.887954      4.745414
  H      -5.380128     -2.035929      4.331302
  H      -5.004667     -2.761373      5.765168
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658519-5GYn/orca E -7130.249603259849
  N      -3.223073     -3.862418      2.364870
  C      -2.665550     -4.879447      1.407762
  C      -2.378025     -6.175492      2.192082
  N      -3.584639     -6.502032      3.043082
  C      -4.715633     -7.059053      2.228137
  C      -6.020624     -6.917961      3.027747
  N      -6.014789     -5.647358      3.815003
  Mo     -4.334221     -4.497106      3.925519
  N      -3.121674     -5.109046      5.397658
  C      -2.535734     -6.496243      5.330258
  C      -3.246928     -7.350064      4.251683
  H      -2.633160     -7.011949      6.300510
  H      -1.453444     -6.426011      5.121620
  H      -4.194607     -7.732250      4.653815
  H      -2.626266     -8.214987      3.962681
  H      -6.874928     -6.948054      2.330978
  H      -6.138511     -7.785951      3.698911
  H      -4.767886     -6.473154      1.300882
  H      -4.522306     -8.110933      1.957080
  H      -1.730243     -4.522318      0.948016
  H      -3.371142     -5.066344      0.576740
  H      -1.531746     -6.008606      2.872302
  H      -2.125181     -7.016226      1.525275
  C      -3.134958     -0.575421      0.315415
  C      -2.917915     -2.063657      0.585408
  C      -3.789368     -2.601220      1.732820
  C      -5.303223     -2.884338      1.363456
  N      -6.303848     -1.906740      1.712953
  C      -6.592678     -0.773879      0.942541
  C      -6.698268     -0.827682     -0.458575
  C      -7.056262      0.320829     -1.162720
  C      -7.332954      1.522803     -0.510182
  C      -7.237521      1.573868      0.888303
  S      -7.576606      3.036219      1.826437
  C      -6.852945      0.435099      1.604572
  C      -9.242332     -6.363037      5.934620
  C      -8.217779     -6.595690      4.817998
  C      -7.180835     -5.460328      4.777673
  C      -7.850821     -4.086505      4.560747
  N      -7.803998     -3.317007      5.799870
  C      -7.885651     -1.930510      5.748201
  C      -8.553403     -1.251563      4.709047
  C      -8.602654      0.144475      4.720790
  C      -7.987091      0.889517      5.724011
  C      -7.307890      0.215115      6.753855
  S      -6.466090      1.068788      8.057140
  C      -7.259535     -1.180911      6.766167
  C      -0.653706     -5.370903      7.815958
  C      -1.196727     -4.279683      6.891037
  C      -2.709689     -4.261842      6.576366
  C      -3.612518     -4.543277      7.814283
  N      -5.008346     -4.718509      7.333191
  C      -5.826259     -5.657891      8.043109
  C      -5.695398     -7.040188      7.841658
  C      -6.578406     -7.917964      8.471839
  C      -7.592196     -7.437370      9.297284
  C      -7.725107     -6.055644      9.501272
  S      -9.031747     -5.347061     10.448669
  C      -6.827865     -5.171720      8.883612
  H      -2.456500     -0.229755     -0.476385
  H      -2.930600      0.019089      1.218006
  H      -4.161711     -0.357428     -0.006122
  H      -1.862301     -2.224333      0.853399
  H      -3.105701     -2.644362     -0.332100
  H      -3.791131     -1.828840      2.518185
  H      -5.426321     -3.116466      0.293783
  H      -5.573733     -3.852436      1.851201
  H      -6.380024     -1.707487      2.707908
  H      -6.516601     -1.759352     -0.994659
  H      -7.137043      0.275493     -2.250113
  H      -7.623399      2.405473     -1.080079
  H      -7.870129      3.830303      0.771439
  H      -6.764762      0.476967      2.694421
  H      -9.910036     -7.231141      6.017565
  H      -9.865820     -5.478545      5.749175
  H      -8.749428     -6.220100      6.911266
  H      -8.723023     -6.693806      3.843945
  H      -7.711654     -7.550635      5.020918
  H      -6.749427     -5.463056      5.790643
  H      -8.891654     -4.210207      4.220521
  H      -7.327673     -3.559251      3.744860
  H      -7.044808     -3.629008      6.408543
  H      -9.044162     -1.809052      3.911697
  H      -9.127577      0.666452      3.918576
  H      -8.030734      1.978621      5.707811
  H      -6.802902      2.317811      7.662830
  H      -6.718981     -1.709802      7.560551
  H      -0.869386     -6.387803      7.462908
  H      -1.056637     -5.278641      8.833430
  H       0.438574     -5.276393      7.890685
  H      -0.965981     -3.302304      7.343378
  H      -0.658778     -4.288514      5.929950
  H      -2.922988     -3.230600      6.265283
  H      -3.270122     -5.429791      8.372892
  H      -3.547702     -3.668768      8.481534
  H      -4.804397     -5.122525      6.405904
  H      -4.913333     -7.425227      7.184030
  H      -6.482611     -8.993471      8.313732
  H      -8.288682     -8.131552      9.768775
  H      -9.568702     -6.515537     10.868874
  H      -6.934155     -4.092977      9.012712
  N      -4.985707     -2.851578      4.749400
  H      -5.376285     -1.997066      4.331111
  H      -5.002870     -2.710683      5.773721
