103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.538979029192
  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      -5.449297     -2.366304      5.717823
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.604598640414
  N      -2.907954     -3.782177      2.239518
  C      -2.521579     -4.901094      1.379323
  C      -2.263175     -6.158667      2.203469
  N      -3.395189     -6.441821      3.098344
  C      -4.546734     -7.036024      2.418331
  C      -5.867405     -6.754991      3.171589
  N      -5.905787     -5.460637      3.847771
  Mo     -4.075732     -4.542922      3.834774
  N      -2.894185     -5.017117      5.346584
  C      -2.262141     -6.335385      5.310095
  C      -2.955721     -7.233663      4.262198
  H      -2.336295     -6.839503      6.284593
  H      -1.190389     -6.243319      5.073919
  H      -3.858952     -7.667209      4.706778
  H      -2.288412     -8.054257      3.966252
  H      -6.686096     -6.832451      2.427820
  H      -6.044753     -7.570203      3.898174
  H      -4.617673     -6.578196      1.425431
  H      -4.435850     -8.121230      2.282252
  H      -1.608962     -4.671727      0.809539
  H      -3.318912     -5.105811      0.637444
  H      -1.399970     -5.950288      2.841787
  H      -2.037454     -7.007903      1.544882
  C      -3.725430     -1.105777     -0.392679
  C      -3.272889     -2.475528      0.105327
  C      -3.745359     -2.808849      1.543057
  C      -5.174234     -3.382292      1.689310
  N      -6.211269     -2.519112      2.218961
  C      -6.578683     -1.267002      1.638186
  C      -7.272912     -1.180281      0.424688
  C      -7.677573      0.049673     -0.076616
  C      -7.414004      1.217944      0.621395
  C      -6.738242      1.146362      1.841993
  S      -6.377579      2.572138      2.800489
  C      -6.318788     -0.090098      2.342181
  C      -9.370455     -5.977620      5.634821
  C      -8.117399     -6.356173      4.835863
  C      -7.154348     -5.188465      4.640018
  C      -7.720656     -3.871075      4.163174
  N      -7.597181     -2.975678      5.327272
  C      -7.775144     -1.604868      5.358348
  C      -8.601215     -0.874127      4.491890
  C      -8.858175      0.470672      4.714366
  C      -8.284155      1.143744      5.780816
  C      -7.418480      0.450147      6.632110
  S      -6.612225      1.230264      7.984164
  C      -7.162389     -0.901919      6.416966
  C      -1.189623     -5.321799      8.406650
  C      -1.316452     -4.297848      7.276791
  C      -2.668919     -4.169400      6.516743
  C      -3.884995     -4.268534      7.499994
  N      -5.144958     -4.421061      6.758494
  C      -5.966537     -5.459108      7.330725
  C      -5.670224     -6.815621      7.159788
  C      -6.379938     -7.781064      7.868313
  C      -7.389190     -7.419078      8.744496
  C      -7.714137     -6.066292      8.903855
  S      -8.979837     -5.500808      9.955963
  C      -6.996742     -5.102792      8.193103
  H      -3.323078     -0.924046     -1.388160
  H      -3.373462     -0.319407      0.278415
  H      -4.814377     -1.049087     -0.438595
  H      -2.178897     -2.502606      0.107692
  H      -3.629092     -3.245522     -0.587794
  H      -3.659842     -1.854514      2.100403
  H      -5.533978     -3.860045      0.743972
  H      -4.963303     -4.187535      2.437217
  H      -5.813597     -2.246491      3.119271
  H      -7.478724     -2.104464     -0.107202
  H      -8.202872      0.091980     -1.021902
  H      -7.732532      2.173406      0.224800
  H      -6.891085      3.480378      1.958669
  H      -5.792110     -0.125462      3.299810
  H      -9.959705     -6.865250      5.855516
  H      -9.993228     -5.282646      5.069180
  H      -9.096672     -5.487132      6.575779
  H      -8.442303     -6.757851      3.864749
  H      -7.606665     -7.170680      5.363533
  H      -6.729141     -4.872806      5.577670
  H      -8.706843     -3.826324      3.660620
  H      -6.878617     -3.607784      3.541824
  H      -6.670600     -3.303563      5.553825
  H      -9.054903     -1.395405      3.651291
  H      -9.524689      0.995809      4.043060
  H      -8.505128      2.188313      5.952043
  H      -7.239586      2.411487      7.912063
  H      -6.505357     -1.454110      7.108349
  H      -1.426990     -6.334697      8.084830
  H      -1.830904     -5.058140      9.246901
  H      -0.157446     -5.311189      8.756754
  H      -1.116100     -3.308095      7.697755
  H      -0.548226     -4.480166      6.518542
  H      -2.674732     -3.129820      6.121986
  H      -3.737146     -5.128668      8.163933
  H      -3.924938     -3.362827      8.131125
  H      -4.690236     -4.769735      5.877634
  H      -4.859328     -7.092934      6.489826
  H      -6.126659     -8.826341      7.745438
  H      -7.915147     -8.178466      9.309047
  H      -9.296428     -6.684545     10.502223
  H      -7.213127     -4.042026      8.317070
  N      -4.870814     -3.003728      5.004595
  H      -5.243237     -2.249406      5.575599
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.650263297609
  N      -2.912718     -3.778873      2.234746
  C      -2.522062     -4.905087      1.374447
  C      -2.270605     -6.158473      2.204071
  N      -3.413410     -6.440346      3.099810
  C      -4.570555     -7.042095      2.417294
  C      -5.887512     -6.765785      3.172957
  N      -5.921137     -5.465511      3.845379
  Mo     -4.091364     -4.529355      3.825020
  N      -2.915782     -5.007186      5.348380
  C      -2.285927     -6.330131      5.317658
  C      -2.978320     -7.229692      4.274023
  H      -2.365278     -6.833985      6.293963
  H      -1.210310     -6.241282      5.086179
  H      -3.885310     -7.660145      4.717916
  H      -2.311531     -8.055147      3.980822
  H      -6.708252     -6.850610      2.432876
  H      -6.058106     -7.580380      3.902898
  H      -4.638445     -6.589022      1.420618
  H      -4.455108     -8.130571      2.286519
  H      -1.601486     -4.682226      0.808941
  H      -3.312388     -5.112395      0.625245
  H      -1.408629     -5.950086      2.849360
  H      -2.041415     -7.014655      1.550817
  C      -3.678743     -1.095487     -0.410782
  C      -3.243019     -2.471143      0.093344
  C      -3.736386     -2.796166      1.523312
  C      -5.177195     -3.349787      1.645774
  N      -6.216468     -2.469525      2.152179
  C      -6.562572     -1.228029      1.556579
  C      -7.208051     -1.158316      0.312207
  C      -7.598304      0.069247     -0.212751
  C      -7.370550      1.248767      0.491388
  C      -6.746428      1.188377      1.744171
  S      -6.436718      2.624283      2.714405
  C      -6.340979     -0.045172      2.268203
  C      -9.365212     -5.991864      5.681368
  C      -8.128417     -6.364670      4.850792
  C      -7.172446     -5.193668      4.654157
  C      -7.764925     -3.854964      4.207118
  N      -7.628297     -2.959081      5.389041
  C      -7.809184     -1.595046      5.413476
  C      -8.629136     -0.861255      4.541252
  C      -8.872581      0.488982      4.768094
  C      -8.289237      1.159001      5.839677
  C      -7.426745      0.454493      6.692761
  S      -6.606050      1.226294      8.048295
  C      -7.184239     -0.901622      6.476612
  C      -1.191376     -5.325567      8.392163
  C      -1.330710     -4.289318      7.272296
  C      -2.688696     -4.157883      6.529391
  C      -3.890046     -4.275366      7.535961
  N      -5.161497     -4.444319      6.814789
  C      -5.955966     -5.498412      7.386723
  C      -5.640535     -6.851292      7.193364
  C      -6.335884     -7.836939      7.892215
  C      -7.351927     -7.498409      8.779005
  C      -7.692163     -6.148698      8.957277
  S      -8.973690     -5.608372     10.014267
  C      -6.987359     -5.163564      8.260868
  H      -3.262038     -0.913355     -1.406001
  H      -3.327481     -0.308214      0.266044
  H      -4.769799     -1.024898     -0.471530
  H      -2.146023     -2.509592      0.109229
  H      -3.597320     -3.241486     -0.605794
  H      -3.653140     -1.845762      2.083842
  H      -5.531399     -3.822156      0.704898
  H      -4.989384     -4.165205      2.388748
  H      -5.848673     -2.192167      3.074648
  H      -7.387591     -2.088079     -0.226139
  H      -8.086064      0.104352     -1.183772
  H      -7.679291      2.204013      0.074637
  H      -6.920680      3.524122      1.839095
  H      -5.862623     -0.079802      3.249741
  H      -9.954456     -6.885516      5.903604
  H     -10.001845     -5.285920      5.137128
  H      -9.074742     -5.513945      6.629275
  H      -8.467765     -6.753998      3.878177
  H      -7.607448     -7.187026      5.359793
  H      -6.736728     -4.896160      5.597172
  H      -8.756345     -3.814598      3.727817
  H      -6.952019     -3.565884      3.560760
  H      -6.681408     -3.241845      5.640094
  H      -9.087132     -1.376230      3.697186
  H      -9.535202      1.025725      4.093977
  H      -8.499381      2.210702      6.011579
  H      -7.225916      2.416876      7.971444
  H      -6.528962     -1.464338      7.163866
  H      -1.431048     -6.340483      8.062312
  H      -1.827886     -5.073565      9.245193
  H      -0.152552     -5.320600      8.738476
  H      -1.127457     -3.299653      7.700299
  H      -0.565507     -4.463194      6.504071
  H      -2.702601     -3.123660      6.140585
  H      -3.716469     -5.143112      8.188119
  H      -3.936598     -3.376473      8.178030
  H      -4.715343     -4.763088      5.912260
  H      -4.830083     -7.110416      6.513481
  H      -6.070428     -8.882318      7.752356
  H      -7.872426     -8.274499      9.334654
  H      -9.278189     -6.808252     10.542884
  H      -7.220801     -4.106624      8.398425
  N      -4.847528     -2.982323      4.896147
  H      -5.208343     -2.203888      5.445499
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.685719199600
  N      -2.921630     -3.780020      2.230802
  C      -2.530332     -4.911584      1.369171
  C      -2.284151     -6.162554      2.201204
  N      -3.433842     -6.443241      3.098517
  C      -4.595157     -7.049898      2.414949
  C      -5.905082     -6.775968      3.175012
  N      -5.929688     -5.471627      3.843679
  Mo     -4.106428     -4.518245      3.816895
  N      -2.931450     -5.001408      5.344534
  C      -2.306304     -6.329057      5.317905
  C      -3.000911     -7.229946      4.280574
  H      -2.387351     -6.831224      6.296119
  H      -1.228713     -6.244328      5.087481
  H      -3.910324     -7.656928      4.724808
  H      -2.336462     -8.059741      3.988314
  H      -6.729485     -6.865182      2.440434
  H      -6.069966     -7.589690      3.907603
  H      -4.659771     -6.600198      1.415717
  H      -4.475621     -8.140240      2.287695
  H      -1.604300     -4.694705      0.806823
  H      -3.315421     -5.119292      0.614670
  H      -1.423063     -5.956755      2.851593
  H      -2.054122     -7.024358      1.553000
  C      -3.633939     -1.081444     -0.419013
  C      -3.219735     -2.464244      0.087179
  C      -3.732678     -2.784693      1.508628
  C      -5.186811     -3.316255      1.609979
  N      -6.222329     -2.426058      2.108206
  C      -6.547947     -1.191732      1.502579
  C      -7.154074     -1.132510      0.235474
  C      -7.529181      0.094337     -0.305245
  C      -7.328166      1.280495      0.403000
  C      -6.746571      1.226725      1.678559
  S      -6.475737      2.669622      2.658126
  C      -6.354569     -0.004589      2.220247
  C      -9.357909     -6.015470      5.696931
  C      -8.130122     -6.378218      4.847429
  C      -7.178867     -5.203262      4.661412
  C      -7.787507     -3.851889      4.239463
  N      -7.653922     -2.985011      5.448200
  C      -7.837900     -1.622262      5.471030
  C      -8.638933     -0.887808      4.579182
  C      -8.875434      0.466619      4.804225
  C      -8.304107      1.135328      5.887084
  C      -7.459167      0.424210      6.756692
  S      -6.650591      1.193196      8.127671
  C      -7.222536     -0.934532      6.547069
  C      -1.170464     -5.323284      8.363137
  C      -1.329890     -4.282142      7.249090
  C      -2.698095     -4.147386      6.530424
  C      -3.881867     -4.269668      7.559787
  N      -5.165665     -4.451408      6.856903
  C      -5.943099     -5.508089      7.435405
  C      -5.624290     -6.862077      7.238901
  C      -6.320267     -7.850736      7.934929
  C      -7.342935     -7.514555      8.820438
  C      -7.683684     -6.164268      8.999501
  S      -8.982775     -5.624130     10.046360
  C      -6.976090     -5.173660      8.310444
  H      -3.203347     -0.898080     -1.411548
  H      -3.281111     -0.297189      0.264339
  H      -4.724579     -0.992927     -0.494250
  H      -2.121438     -2.516435      0.115174
  H      -3.573675     -3.231203     -0.619035
  H      -3.648987     -1.840521      2.076846
  H      -5.540692     -3.780635      0.670925
  H      -5.023317     -4.142789      2.341585
  H      -5.875982     -2.157297      3.045912
  H      -7.315653     -2.063796     -0.309096
  H      -7.986259      0.126845     -1.294228
  H      -7.626762      2.235407     -0.027972
  H      -6.933944      3.562811      1.756671
  H      -5.914686     -0.040750      3.220278
  H      -9.947477     -6.914502      5.912236
  H     -10.002691     -5.299517      5.171022
  H      -9.061254     -5.554068      6.653120
  H      -8.475138     -6.753452      3.870256
  H      -7.603360     -7.208262      5.339994
  H      -6.743427     -4.924338      5.613778
  H      -8.779590     -3.812592      3.770918
  H      -6.994236     -3.529006      3.577391
  H      -6.701720     -3.235738      5.734190
  H      -9.085142     -1.397449      3.724823
  H      -9.522055      1.011818      4.116939
  H      -8.508393      2.191740      6.053790
  H      -7.264483      2.390069      8.031975
  H      -6.580980     -1.503623      7.241019
  H      -1.415621     -6.340187      8.034374
  H      -1.793569     -5.078142      9.231135
  H      -0.124288     -5.323157      8.696613
  H      -1.118569     -3.291818      7.676854
  H      -0.573994     -4.453227      6.468032
  H      -2.719452     -3.118661      6.140972
  H      -3.688744     -5.139057      8.207117
  H      -3.925810     -3.371716      8.203354
  H      -4.732175     -4.752396      5.944022
  H      -4.814130     -7.120925      6.557875
  H      -6.054790     -8.898731      7.792627
  H      -7.869274     -8.293421      9.371495
  H      -9.290930     -6.830251     10.567668
  H      -7.215603     -4.117262      8.446954
  N      -4.810881     -2.982799      4.786534
  H      -5.155862     -2.185790      5.321640
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.712108054937
  N      -2.939852     -3.777101      2.234288
  C      -2.546589     -4.908969      1.369435
  C      -2.302180     -6.160720      2.199139
  N      -3.456057     -6.445754      3.094535
  C      -4.616469     -7.055802      2.407261
  C      -5.920020     -6.789051      3.172389
  N      -5.938763     -5.484121      3.841944
  Mo     -4.128996     -4.508524      3.813294
  N      -2.954190     -4.998738      5.342020
  C      -2.331065     -6.328647      5.315716
  C      -3.024906     -7.230726      4.281304
  H      -2.412262     -6.831014      6.294460
  H      -1.252429     -6.244956      5.086769
  H      -3.935632     -7.657716      4.723628
  H      -2.360783     -8.061875      3.988714
  H      -6.748509     -6.881377      2.443577
  H      -6.076664     -7.604809      3.904385
  H      -4.677769     -6.605576      1.407643
  H      -4.489599     -8.146287      2.279092
  H      -1.616295     -4.693442      0.811945
  H      -3.325712     -5.115822      0.608610
  H      -1.443262     -5.958547      2.854970
  H      -2.069275     -7.024663      1.553524
  C      -3.587783     -1.056855     -0.411873
  C      -3.198748     -2.447254      0.093839
  C      -3.736243     -2.767626      1.503627
  C      -5.203376     -3.276513      1.578644
  N      -6.232541     -2.377362      2.070801
  C      -6.536655     -1.147619      1.453567
  C      -7.102978     -1.095869      0.166449
  C      -7.460589      0.130064     -0.388868
  C      -7.284451      1.320450      0.321205
  C      -6.745726      1.271816      1.615923
  S      -6.511147      2.720163      2.602917
  C      -6.369401      0.043229      2.174280
  C      -9.346899     -6.043090      5.720573
  C      -8.133441     -6.397083      4.847763
  C      -7.179778     -5.222193      4.672093
  C      -7.799309     -3.859055      4.283800
  N      -7.665766     -3.019071      5.510225
  C      -7.853361     -1.652645      5.522847
  C      -8.641221     -0.929999      4.608943
  C      -8.872433      0.429825      4.814819
  C      -8.309486      1.111722      5.894215
  C      -7.477105      0.408201      6.783389
  S      -6.675138      1.195141      8.153006
  C      -7.244910     -0.954467      6.597204
  C      -1.147967     -5.321888      8.326271
  C      -1.335106     -4.276180      7.220821
  C      -2.716694     -4.141769      6.531623
  C      -3.878592     -4.270822      7.584399
  N      -5.174173     -4.467264      6.901255
  C      -5.933549     -5.527384      7.489555
  C      -5.611171     -6.881511      7.293672
  C      -6.306824     -7.871551      7.988236
  C      -7.334652     -7.537572      8.870740
  C      -7.676822     -6.188180      9.048797
  S      -8.992832     -5.650059     10.085048
  C      -6.967703     -5.193513      8.364999
  H      -3.139552     -0.870668     -1.397765
  H      -3.235874     -0.278806      0.280887
  H      -4.676034     -0.949710     -0.505493
  H      -2.100673     -2.513504      0.137578
  H      -3.549276     -3.207976     -0.622269
  H      -3.654142     -1.831379      2.083687
  H      -5.555773     -3.730651      0.636625
  H      -5.065921     -4.119201      2.297101
  H      -5.907365     -2.123193      3.020783
  H      -7.248628     -2.027197     -0.383451
  H      -7.886621      0.160890     -1.393044
  H      -7.570955      2.274234     -0.122788
  H      -6.941108      3.607566      1.678669
  H      -5.967384      0.005898      3.189995
  H      -9.939628     -6.944061      5.927380
  H      -9.997338     -5.313614      5.218689
  H      -9.038344     -5.604068      6.683398
  H      -8.490703     -6.753029      3.867444
  H      -7.603382     -7.238048      5.318667
  H      -6.742143     -4.969952      5.632159
  H      -8.796276     -3.820891      3.829842
  H      -7.031568     -3.504095      3.603795
  H      -6.714522     -3.243916      5.826547
  H      -9.078767     -1.445884      3.753922
  H      -9.506642      0.971990      4.111692
  H      -8.508360      2.173053      6.042319
  H      -7.284121      2.394415      8.026133
  H      -6.611132     -1.518117      7.300694
  H      -1.396393     -6.339904      7.999081
  H      -1.753863     -5.086703      9.210624
  H      -0.094669     -5.322953      8.641370
  H      -1.116736     -3.285977      7.648240
  H      -0.592135     -4.440908      6.424765
  H      -2.749894     -3.116022      6.141503
  H      -3.665459     -5.139483      8.227681
  H      -3.919165     -3.372725      8.227177
  H      -4.753738     -4.750776      5.981221
  H      -4.801360     -7.141233      6.612293
  H      -6.041120     -8.920699      7.845648
  H      -7.865183     -8.317948      9.417593
  H      -9.302067     -6.861153     10.599717
  H      -7.214014     -4.138249      8.498371
  N      -4.789776     -2.991885      4.694954
  H      -5.121843     -2.185505      5.224361
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.731340554813
  N      -2.963996     -3.776847      2.239933
  C      -2.568326     -4.907098      1.373029
  C      -2.321986     -6.159903      2.199914
  N      -3.477874     -6.451140      3.091813
  C      -4.634055     -7.063998      2.399590
  C      -5.932623     -6.805337      3.168872
  N      -5.946914     -5.501081      3.840042
  Mo     -4.155683     -4.500500      3.812252
  N      -2.979676     -4.996421      5.340357
  C      -2.356986     -6.326992      5.314456
  C      -3.048506     -7.232120      4.282961
  H      -2.436829     -6.828701      6.294016
  H      -1.277868     -6.243234      5.086564
  H      -3.959663     -7.660348      4.723500
  H      -2.383360     -8.063530      3.991232
  H      -6.765222     -6.900448      2.445677
  H      -6.080689     -7.623559      3.899760
  H      -4.691560     -6.611852      1.400414
  H      -4.498323     -8.153854      2.269001
  H      -1.634994     -4.690447      0.820237
  H      -3.341415     -5.114355      0.606165
  H      -1.465298     -5.960672      2.860161
  H      -2.084864     -7.024804      1.556404
  C      -3.537847     -1.032010     -0.398067
  C      -3.177678     -2.430358      0.105888
  C      -3.743603     -2.752591      1.501849
  C      -5.223748     -3.237147      1.548159
  N      -6.244334     -2.329980      2.039195
  C      -6.529140     -1.103187      1.411629
  C      -7.058191     -1.056012      0.107992
  C      -7.399846      0.169213     -0.458789
  C      -7.247143      1.361928      0.252813
  C      -6.747885      1.316510      1.562882
  S      -6.546824      2.768213      2.556786
  C      -6.385756      0.090418      2.134549
  C      -9.337312     -6.066268      5.739105
  C      -8.139828     -6.414701      4.844132
  C      -7.175923     -5.244755      4.682121
  C      -7.798361     -3.870506      4.329684
  N      -7.670852     -3.059027      5.570987
  C      -7.861571     -1.687881      5.572375
  C      -8.635205     -0.981385      4.633938
  C      -8.861290      0.383844      4.812513
  C      -8.307861      1.083678      5.884298
  C      -7.489885      0.392871      6.796584
  S      -6.696111      1.204694      8.159818
  C      -7.262546     -0.973985      6.640757
  C      -1.116557     -5.314666      8.280206
  C      -1.338416     -4.266145      7.184575
  C      -2.736764     -4.136367      6.531212
  C      -3.871904     -4.271853      7.609530
  N      -5.179688     -4.483231      6.948757
  C      -5.924170     -5.546013      7.547238
  C      -5.601545     -6.899999      7.350576
  C      -6.301072     -7.890657      8.039775
  C      -7.334294     -7.558254      8.916912
  C      -7.674915     -6.209695      9.096691
  S      -9.008565     -5.674776     10.119393
  C      -6.960137     -5.212126      8.421592
  H      -3.068750     -0.842942     -1.374413
  H      -3.188352     -0.262289      0.306017
  H      -4.622122     -0.905252     -0.512970
  H      -2.081014     -2.511586      0.168065
  H      -3.522643     -3.183156     -0.621768
  H      -3.664095     -1.825098      2.095508
  H      -5.573992     -3.679651      0.600732
  H      -5.114577     -4.098109      2.252730
  H      -5.939371     -2.094839      2.999339
  H      -7.189367     -1.986259     -0.447288
  H      -7.797183      0.199315     -1.475205
  H      -7.522649      2.314449     -0.201472
  H      -6.949986      3.651585      1.615074
  H      -6.017253      0.052167      3.162951
  H      -9.938065     -6.965497      5.934216
  H      -9.988018     -5.319398      5.263198
  H      -9.014623     -5.654557      6.708399
  H      -8.511102     -6.746945      3.860550
  H      -7.611485     -7.269698      5.291334
  H      -6.738302     -5.025074      5.651457
  H      -8.801112     -3.834463      3.889246
  H      -7.056946     -3.483074      3.632683
  H      -6.726975     -3.267145      5.920605
  H      -9.062604     -1.507854      3.780565
  H      -9.481261      0.918417      4.090316
  H      -8.500413      2.149649      6.007803
  H      -7.297539      2.404692      7.995688
  H      -6.636100     -1.527538      7.356446
  H      -1.367397     -6.333766      7.956501
  H      -1.701040     -5.090082      9.182277
  H      -0.055782     -5.313676      8.571074
  H      -1.112781     -3.275912      7.609851
  H      -0.612607     -4.422695      6.370820
  H      -2.785355     -3.112710      6.139553
  H      -3.638566     -5.137163      8.250677
  H      -3.906841     -3.371484      8.248338
  H      -4.774461     -4.752149      6.023385
  H      -4.791719     -7.161578      6.669664
  H      -6.037986     -8.940564      7.895060
  H      -7.872001     -8.339751      9.455683
  H      -9.322496     -6.890651     10.622656
  H      -7.211047     -4.157819      8.552489
  N      -4.785945     -2.986582      4.621158
  H      -5.106098     -2.173880      5.148242
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.746161081129
  N      -2.992402     -3.778749      2.247791
  C      -2.593340     -4.905575      1.379672
  C      -2.341656     -6.158650      2.203996
  N      -3.498133     -6.457457      3.091696
  C      -4.647872     -7.073242      2.393747
  C      -5.942957     -6.823827      3.166324
  N      -5.954218     -5.520973      3.839138
  Mo     -4.184972     -4.493670      3.814288
  N      -3.006830     -4.993950      5.341218
  C      -2.382802     -6.323670      5.315815
  C      -3.070641     -7.232734      4.286995
  H      -2.460326     -6.824393      6.296256
  H      -1.303432     -6.238896      5.088817
  H      -3.981529     -7.663186      4.725979
  H      -2.403296     -8.063588      3.997219
  H      -6.779488     -6.921753      2.448565
  H      -6.082359     -7.644418      3.896203
  H      -4.702082     -6.618117      1.395695
  H      -4.502198     -8.161839      2.259651
  H      -1.658252     -4.685373      0.830834
  H      -3.360688     -5.114805      0.607475
  H      -1.486883     -5.960982      2.867314
  H      -2.099061     -7.023510      1.561966
  C      -3.490293     -1.008912     -0.377988
  C      -3.158452     -2.414901      0.122320
  C      -3.753986     -2.740259      1.503239
  C      -5.245771     -3.199744      1.518935
  N      -6.256064     -2.284457      2.011184
  C      -6.524011     -1.060436      1.374116
  C      -7.016836     -1.017158      0.056077
  C      -7.344829      0.206846     -0.521160
  C      -7.216158      1.401447      0.191355
  C      -6.754250      1.359127      1.514634
  S      -6.586688      2.813411      2.513966
  C      -6.404165      0.135777      2.098135
  C      -9.328997     -6.086214      5.756751
  C      -8.148609     -6.430899      4.840160
  C      -7.169409     -5.269347      4.693033
  C      -7.789996     -3.885772      4.375523
  N      -7.671971     -3.098557      5.626579
  C      -7.864233     -1.723316      5.616431
  C      -8.624202     -1.033104      4.654734
  C      -8.842569      0.337315      4.802897
  C      -8.295674      1.055903      5.864494
  C      -7.492757      0.378727      6.799604
  S      -6.704369      1.215835      8.152670
  C      -7.273266     -0.992453      6.675916
  C      -1.079269     -5.301431      8.230635
  C      -1.340726     -4.251574      7.145936
  C      -2.757219     -4.131427      6.531841
  C      -3.862771     -4.274832      7.635883
  N      -5.182436     -4.499448      6.998536
  C      -5.915988     -5.564598      7.604025
  C      -5.597352     -6.917983      7.399842
  C      -6.304467     -7.910434      8.078104
  C      -7.341639     -7.580517      8.951221
  C      -7.676500     -6.232474      9.140264
  S      -9.024486     -5.702879     10.152138
  C      -6.952820     -5.231798      8.478548
  H      -2.999574     -0.816300     -1.343202
  H      -3.144990     -0.248524      0.338549
  H      -4.569912     -0.864274     -0.514547
  H      -2.063982     -2.510424      0.203662
  H      -3.496063     -3.159114     -0.617692
  H      -3.678407     -1.821782      2.110930
  H      -5.592545     -3.629190      0.564489
  H      -5.166768     -4.079285      2.209193
  H      -5.970553     -2.069221      2.980186
  H      -7.133031     -1.946390     -0.503846
  H      -7.714683      0.235542     -1.548076
  H      -7.482318      2.352238     -0.272057
  H      -6.964617      3.693411      1.558140
  H      -6.066164      0.098189      3.136943
  H      -9.940843     -6.981149      5.938697
  H      -9.976288     -5.319783      5.308235
  H      -8.989937     -5.704721      6.731776
  H      -8.534780     -6.737049      3.853730
  H      -7.625314     -7.301395      5.262757
  H      -6.733627     -5.085242      5.672246
  H      -8.799148     -3.855193      3.948063
  H      -7.075974     -3.468387      3.662891
  H      -6.738287     -3.297690      6.008492
  H      -9.043376     -1.571054      3.804920
  H      -9.447808      0.862821      4.061574
  H      -8.479199      2.126215      5.961476
  H      -7.294029      2.416561      7.951289
  H      -6.653629     -1.534445      7.404026
  H      -1.330329     -6.321985      7.911323
  H      -1.640498     -5.088112      9.150378
  H      -0.011278     -5.294503      8.494070
  H      -1.109441     -3.260898      7.568201
  H      -0.634563     -4.397509      6.313200
  H      -2.824433     -3.109240      6.139264
  H      -3.609789     -5.135551      8.275777
  H      -3.890798     -3.371340      8.269324
  H      -4.793468     -4.756273      6.068263
  H      -4.788457     -7.180198      6.717770
  H      -6.047533     -8.960776      7.925608
  H      -7.888852     -8.364019      9.477360
  H      -9.346563     -6.924428     10.637187
  H      -7.204589     -4.178221      8.611841
  N      -4.799048     -2.962409      4.566823
  H      -5.107363     -2.145067      5.094776
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.758073070306
  N      -3.022180     -3.785420      2.256723
  C      -2.618650     -4.907454      1.387675
  C      -2.359258     -6.159241      2.210491
  N      -3.515790     -6.465504      3.094233
  C      -4.658460     -7.084283      2.390205
  C      -5.951856     -6.844194      3.164445
  N      -5.960664     -5.542790      3.837997
  Mo     -4.213970     -4.489863      3.818492
  N      -3.032983     -4.993079      5.344313
  C      -2.406822     -6.321040      5.320083
  C      -3.090809     -7.234057      4.293814
  H      -2.481807     -6.820311      6.301608
  H      -1.327171     -6.235318      5.093771
  H      -4.001412     -7.666549      4.731469
  H      -2.420991     -8.064429      4.007127
  H      -6.791514     -6.944446      2.451210
  H      -6.084310     -7.666368      3.893896
  H      -4.709895     -6.625477      1.393699
  H      -4.502940     -8.171270      2.252067
  H      -1.683052     -4.681908      0.841509
  H      -3.381048     -5.120026      0.611260
  H      -1.505738     -5.961558      2.875409
  H      -2.110672     -7.023619      1.569540
  C      -3.445165     -0.990942     -0.353503
  C      -3.139795     -2.404250      0.141450
  C      -3.764986     -2.733752      1.506804
  C      -5.266718     -3.167958      1.490307
  N      -6.265633     -2.244407      1.986162
  C      -6.521135     -1.022582      1.343631
  C      -6.981790     -0.980414      0.013847
  C      -7.300401      0.243089     -0.569874
  C      -7.195088      1.438199      0.145486
  C      -6.764902      1.396333      1.479310
  S      -6.628429      2.850547      2.485432
  C      -6.422902      0.174643      2.070056
  C      -9.326934     -6.101379      5.767889
  C      -8.162280     -6.444199      4.832390
  C      -7.164017     -5.293659      4.701435
  C      -7.779158     -3.902586      4.412414
  N      -7.673527     -3.132408      5.668316
  C      -7.865404     -1.754740      5.648667
  C      -8.613113     -1.076986      4.668049
  C      -8.820712      0.297977      4.788827
  C      -8.276387      1.031944      5.840943
  C      -7.488564      0.365113      6.795681
  S      -6.702014      1.221453      8.138831
  C      -7.280110     -1.010132      6.699889
  C      -1.037908     -5.278256      8.183074
  C      -1.341421     -4.230820      7.107651
  C      -2.775417     -4.126785      6.532675
  C      -3.850795     -4.277966      7.661309
  N      -5.180792     -4.514563      7.047086
  C      -5.906519     -5.580797      7.657624
  C      -5.592726     -6.933208      7.443325
  C      -6.309442     -7.928172      8.107681
  C      -7.350939     -7.600906      8.976521
  C      -7.678836     -6.252992      9.177644
  S      -9.039388     -5.729228     10.178783
  C      -6.944720     -5.249560      8.531660
  H      -2.932984     -0.794249     -1.306836
  H      -3.105569     -0.240248      0.376097
  H      -4.519856     -0.830773     -0.511114
  H      -2.047957     -2.512981      0.241779
  H      -3.468837     -3.139611     -0.611346
  H      -3.694272     -1.824445      2.128447
  H      -5.608978     -3.582083      0.527600
  H      -5.220114     -4.064525      2.164634
  H      -5.997932     -2.049207      2.963513
  H      -7.083227     -1.907912     -0.551585
  H      -7.646456      0.271608     -1.605190
  H      -7.455059      2.387958     -0.323603
  H      -6.985802      3.729798      1.520930
  H      -6.109072      0.136917      3.116133
  H      -9.952242     -6.990118      5.935479
  H      -9.967256     -5.314513      5.345808
  H      -8.971919     -5.750870      6.748574
  H      -8.561284     -6.723839      3.842989
  H      -7.647635     -7.330585      5.232073
  H      -6.733639     -5.145101      5.690959
  H      -8.794060     -3.881669      3.995552
  H      -7.090964     -3.460017      3.686444
  H      -6.750979     -3.328183      6.080193
  H      -9.027180     -1.623638      3.821735
  H      -9.411739      0.816200      4.030912
  H      -8.448356      2.106108      5.914288
  H      -7.275995      2.424202      7.905757
  H      -6.666994     -1.542540      7.438983
  H      -1.285767     -6.301713      7.870434
  H      -1.576492     -5.074734      9.118766
  H       0.036486     -5.260638      8.418728
  H      -1.107733     -3.238152      7.524772
  H      -0.655427     -4.365491      6.256472
  H      -2.863844     -3.106688      6.138523
  H      -3.579724     -5.132618      8.302060
  H      -3.871824     -3.369919      8.287487
  H      -4.808023     -4.763638      6.112056
  H      -4.784077     -7.194643      6.760319
  H      -6.059403     -8.978741      7.945386
  H      -7.908816     -8.386696      9.487916
  H      -9.371306     -6.956232     10.643098
  H      -7.195725     -4.196480      8.669237
  N      -4.819571     -2.933885      4.523229
  H      -5.113829     -2.112925      5.055049
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.767690938055
  N      -3.052038     -3.797011      2.264784
  C      -2.642803     -4.913869      1.395517
  C      -2.374137     -6.162251      2.218959
  N      -3.530613     -6.474437      3.099291
  C      -4.666353     -7.096480      2.389319
  C      -5.959541     -6.865218      3.164038
  N      -5.966713     -5.564834      3.837056
  Mo     -4.241809     -4.488460      3.823374
  N      -3.057669     -4.992955      5.348469
  C      -2.428937     -6.318506      5.326967
  C      -3.109208     -7.235615      4.303507
  H      -2.501679     -6.815417      6.310090
  H      -1.348925     -6.232120      5.101416
  H      -4.019926     -7.669098      4.740051
  H      -2.437173     -8.066183      4.021519
  H      -6.801733     -6.967736      2.454636
  H      -6.086420     -7.687915      3.894012
  H      -4.716047     -6.633806      1.394572
  H      -4.501648     -8.181699      2.247184
  H      -1.707979     -4.681843      0.850527
  H      -3.401236     -5.131433      0.616336
  H      -1.521315     -5.962675      2.884098
  H      -2.119608     -7.026340      1.579433
  C      -3.404522     -0.978327     -0.326995
  C      -3.121630     -2.398515      0.160660
  C      -3.775302     -2.733280      1.510398
  C      -5.285016     -3.142398      1.460072
  N      -6.271615     -2.209626      1.960198
  C      -6.518041     -0.989135      1.316041
  C      -6.947824     -0.944544     -0.024210
  C      -7.260126      0.279473     -0.610574
  C      -7.179243      1.473213      0.110549
  C      -6.778187      1.428563      1.453462
  S      -6.672911      2.879711      2.468831
  C      -6.441391      0.207226      2.047300
  C      -9.328127     -6.116447      5.774824
  C      -8.178055     -6.456001      4.821526
  C      -7.160266     -5.317010      4.709163
  C      -7.769132     -3.920477      4.443774
  N      -7.677482     -3.161111      5.702008
  C      -7.866716     -1.782404      5.675472
  C      -8.602695     -1.113055      4.679631
  C      -8.797437      0.265692      4.776854
  C      -8.253428      1.011385      5.821198
  C      -7.481136      0.351510      6.792941
  S      -6.694857      1.220907      8.128166
  C      -7.285819     -1.027387      6.720417
  C      -0.995194     -5.246374      8.136896
  C      -1.341231     -4.204307      7.069523
  C      -2.790964     -4.121463      6.532173
  C      -3.837537     -4.280504      7.683450
  N      -5.176487     -4.526652      7.091241
  C      -5.897614     -5.592566      7.705488
  C      -5.589397     -6.943999      7.479846
  C      -6.317013     -7.941588      8.128623
  C      -7.362566     -7.616683      8.993457
  C      -7.682512     -6.268706      9.208431
  S      -9.052436     -5.750409     10.200983
  C      -6.937451     -5.263064      8.578689
  H      -2.872363     -0.776547     -1.268321
  H      -3.072126     -0.237281      0.415779
  H      -4.474531     -0.805968     -0.503881
  H      -2.032630     -2.518513      0.278812
  H      -3.441254     -3.124941     -0.604907
  H      -3.710063     -1.832862      2.145204
  H      -5.621441     -3.538433      0.487767
  H      -5.273212     -4.053697      2.117308
  H      -6.020727     -2.033764      2.945162
  H      -7.033217     -1.869248     -0.596697
  H      -7.583718      0.309717     -1.653170
  H      -7.435277      2.422845     -0.360985
  H      -7.012415      3.761081      1.499887
  H      -6.147977      0.167855      3.098953
  H      -9.967226     -6.998407      5.926439
  H      -9.959799     -5.309008      5.379770
  H      -8.957812     -5.797940      6.760872
  H      -8.587830     -6.708176      3.828953
  H      -7.673479     -7.358218      5.198199
  H      -6.737114     -5.203428      5.708641
  H      -8.789050     -3.912650      4.035712
  H      -7.104449     -3.457488      3.706745
  H      -6.768030     -3.358992      6.142438
  H      -9.013621     -1.665754      3.835991
  H      -9.374499      0.778568      4.004597
  H      -8.412271      2.088813      5.874219
  H      -7.250035      2.426947      7.868293
  H      -6.679724     -1.552086      7.469453
  H      -1.236652     -6.273758      7.831980
  H      -1.512789     -5.051200      9.086363
  H       0.084408     -5.214339      8.345806
  H      -1.108564     -3.208448      7.480192
  H      -0.675071     -4.327634      6.201109
  H      -2.902276     -3.104152      6.136279
  H      -3.550461     -5.128379      8.326486
  H      -3.851286     -3.367254      8.301496
  H      -4.819146     -4.773005      6.151950
  H      -4.780453     -7.203664      6.796288
  H      -6.074280     -8.992167      7.955530
  H      -7.931372     -8.404545      9.489455
  H      -9.395121     -6.982242     10.643926
  H      -7.186101     -4.210243      8.722063
  N      -4.842467     -2.910780      4.484140
  H      -5.119102     -2.086418      5.021283
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.775557549309
  N      -3.081332     -3.811546      2.272922
  C      -2.665596     -4.923321      1.403919
  C      -2.387075     -6.166905      2.229714
  N      -3.543499     -6.482949      3.107072
  C      -4.672939     -7.107782      2.391370
  C      -5.967004     -6.884599      3.165469
  N      -5.974040     -5.584749      3.837228
  Mo     -4.268625     -4.488151      3.829933
  N      -3.081631     -4.993621      5.354579
  C      -2.449947     -6.316451      5.336572
  C      -3.126822     -7.237347      4.315707
  H      -2.521061     -6.810689      6.321481
  H      -1.369503     -6.229432      5.112154
  H      -4.038212     -7.670588      4.751102
  H      -2.453273     -8.068968      4.039503
  H      -6.810775     -6.989314      2.458738
  H      -6.089644     -7.707114      3.896441
  H      -4.721913     -6.640828      1.398702
  H      -4.500305     -8.191237      2.245018
  H      -1.732678     -4.684106      0.858797
  H      -3.421129     -5.147024      0.623400
  H      -1.534535     -5.964195      2.894061
  H      -2.127309     -7.031051      1.591940
  C      -3.365218     -0.969162     -0.298707
  C      -3.102185     -2.395717      0.181063
  C      -3.783924     -2.736265      1.514968
  C      -5.300118     -3.120600      1.429541
  N      -6.274277     -2.177523      1.933555
  C      -6.515506     -0.957843      1.290344
  C      -6.916088     -0.908682     -0.059146
  C      -7.225961      0.316039     -0.645444
  C      -7.171188      1.506979      0.082991
  C      -6.796640      1.457890      1.433519
  S      -6.723553      2.904114      2.459108
  C      -6.461370      0.236557      2.027719
  C      -9.332858     -6.130673      5.779351
  C      -8.196099     -6.464926      4.809162
  C      -7.159901     -5.337457      4.716620
  C      -7.762314     -3.937407      4.468839
  N      -7.682842     -3.182865      5.726733
  C      -7.867071     -1.804003      5.694461
  C      -8.594636     -1.140659      4.687874
  C      -8.774693      0.241265      4.764162
  C      -8.226332      0.996441      5.799782
  C      -7.466990      0.341679      6.784752
  S      -6.676131      1.220487      8.110867
  C      -7.286449     -1.040460      6.732509
  C      -0.952703     -5.209734      8.092418
  C      -1.341647     -4.174479      7.033448
  C      -2.805069     -4.116598      6.532045
  C      -3.824133     -4.285491      7.704456
  N      -5.170990     -4.539298      7.133550
  C      -5.888243     -5.605403      7.750762
  C      -5.584765     -6.955704      7.513089
  C      -6.322847     -7.956570      8.145165
  C      -7.372508     -7.635064      9.006120
  C      -7.685382     -6.287564      9.236113
  S      -9.062989     -5.775719     10.221461
  C      -6.930201     -5.279242      8.622979
  H      -2.813873     -0.762337     -1.227799
  H      -3.041299     -0.237386      0.456897
  H      -4.430492     -0.786961     -0.493998
  H      -2.016285     -2.525584      0.316643
  H      -3.411696     -3.113340     -0.596945
  H      -3.724199     -1.844147      2.161633
  H      -5.629018     -3.495519      0.446393
  H      -5.324898     -4.044331      2.069102
  H      -6.039701     -2.019599      2.925019
  H      -6.983748     -1.829991     -0.639286
  H      -7.528574      0.348885     -1.694258
  H      -7.426178      2.456729     -0.388771
  H      -7.048413      3.788977      1.488455
  H      -6.184864      0.195313      3.083577
  H      -9.984995     -7.005818      5.914198
  H      -9.955332     -5.303598      5.411612
  H      -8.948518     -5.844092      6.770014
  H      -8.614700     -6.689714      3.813587
  H      -7.701743     -7.381947      5.163095
  H      -6.744822     -5.256809      5.724742
  H      -8.786706     -3.944425      4.069076
  H      -7.118240     -3.459576      3.721621
  H      -6.787605     -3.387579      6.192648
  H      -9.006626     -1.698463      3.848228
  H      -9.340548      0.749660      3.980765
  H      -8.370901      2.076615      5.834770
  H      -7.210840      2.430481      7.828072
  H      -6.685654     -1.558432      7.489432
  H      -1.184372     -6.241445      7.794513
  H      -1.451193     -5.022958      9.053839
  H       0.130795     -5.160003      8.276003
  H      -1.113700     -3.174894      7.438000
  H      -0.694720     -4.285507      6.149011
  H      -2.940904     -3.102290      6.135728
  H      -3.521663     -5.127077      8.348960
  H      -3.830814     -3.367721      8.315503
  H      -4.828348     -4.785776      6.190081
  H      -4.774868     -7.212023      6.829321
  H      -6.086434     -9.006607      7.960593
  H      -7.951484     -8.425322      9.486255
  H      -9.416109     -7.012064     10.642702
  H      -7.176633     -4.226874      8.773349
  N      -4.866592     -2.894350      4.451653
  H      -5.121321     -2.066537      4.995157
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.782101145733
  N      -3.108982     -3.827755      2.279813
  C      -2.686106     -4.935248      1.411988
  C      -2.397656     -6.172976      2.241945
  N      -3.553949     -6.490671      3.116998
  C      -4.678234     -7.117838      2.396554
  C      -5.973531     -6.901741      3.169861
  N      -5.982259     -5.601635      3.839386
  Mo     -4.293455     -4.488069      3.837266
  N      -3.104158     -4.994411      5.361711
  C      -2.469011     -6.314412      5.347995
  C      -3.142759     -7.239058      4.329739
  H      -2.539101     -6.805656      6.334874
  H      -1.388146     -6.226443      5.125111
  H      -4.055331     -7.670768      4.764135
  H      -2.468570     -8.072615      4.060151
  H      -6.818277     -7.009272      2.465090
  H      -6.092312     -7.723355      3.902507
  H      -4.727858     -6.646640      1.406058
  H      -4.499131     -8.199691      2.246092
  H      -1.756015     -4.688592      0.865629
  H      -3.439655     -5.166400      0.631489
  H      -1.545140     -5.965890      2.904728
  H      -2.133553     -7.037866      1.606604
  C      -3.328786     -0.962737     -0.271010
  C      -3.081825     -2.394785      0.200889
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  C      -7.448642      0.335267      6.773690
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  C      -0.911541     -5.171316      8.048698
  C      -1.342798     -4.143005      6.999483
  C      -2.817731     -4.112018      6.531921
  C      -3.810673     -4.293263      7.723675
  N      -5.164762     -4.551998      7.172717
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  C      -6.922847     -5.296065      8.663605
  H      -2.759785     -0.750781     -1.188150
  H      -3.014520     -0.239236      0.496512
  H      -4.389645     -0.773446     -0.483430
  H      -1.999093     -2.532448      0.353218
  H      -3.380655     -3.104300     -0.588704
  H      -3.736052     -1.856761      2.175859
  H      -5.630883     -3.452907      0.403207
  H      -5.373516     -4.035343      2.019669
  H      -6.055555     -2.007057      2.902420
  H      -6.929033     -1.790115     -0.682219
  H      -7.472320      0.389482     -1.732327
  H      -7.421922      2.489316     -0.410378
  H      -7.092675      3.812437      1.484254
  H      -6.223590      0.217864      3.070032
  H     -10.000989     -7.015373      5.903334
  H      -9.951760     -5.301243      5.445897
  H      -8.939858     -5.891313      6.779450
  H      -8.640028     -6.669681      3.800088
  H      -7.727982     -7.402242      5.129019
  H      -6.753911     -5.304316      5.740833
  H      -8.788291     -3.975433      4.100780
  H      -7.134209     -3.464188      3.733909
  H      -6.807837     -3.413855      6.234852
  H      -9.008786     -1.725551      3.863582
  H      -9.316121      0.725799      3.963676
  H      -8.330701      2.067630      5.798584
  H      -7.163594      2.435514      7.785902
  H      -6.683830     -1.560994      7.501717
  H      -1.130718     -6.207128      7.755727
  H      -1.392879     -4.993953      9.020603
  H       0.174517     -5.101764      8.208886
  H      -1.122653     -3.139791      7.399486
  H      -0.714223     -4.240556      6.100322
  H      -2.979260     -3.100646      6.137350
  H      -3.493313     -5.130174      8.367353
  H      -3.810263     -3.372651      8.330296
  H      -4.836316     -4.800835      6.225640
  H      -4.773513     -7.220523      6.853867
  H      -6.103921     -9.020898      7.955274
  H      -7.973720     -8.445670      9.476582
  H      -9.434312     -7.040485     10.641700
  H      -7.164837     -4.244036      8.823680
  N      -4.890442     -2.882880      4.424515
  H      -5.118710     -2.051212      4.974668
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.789401584273
  N      -3.139272     -3.842330      2.291059
  C      -2.706779     -4.936484      1.415321
  C      -2.406206     -6.174456      2.237463
  N      -3.559447     -6.500768      3.109993
  C      -4.680674     -7.124224      2.383754
  C      -5.975589     -6.920543      3.160980
  N      -5.985503     -5.624455      3.836302
  Mo     -4.316741     -4.495453      3.846752
  N      -3.109333     -5.021363      5.355295
  C      -2.471653     -6.337511      5.329483
  C      -3.149228     -7.255790      4.313788
  H      -2.532240     -6.833194      6.314860
  H      -1.392497     -6.246623      5.099678
  H      -4.060499     -7.689690      4.748365
  H      -2.476472     -8.088536      4.038871
  H      -6.822091     -7.025183      2.458453
  H      -6.090405     -7.746228      3.889356
  H      -4.734390     -6.640390      1.399897
  H      -4.495733     -8.202879      2.219183
  H      -1.780811     -4.675633      0.869231
  H      -3.458902     -5.169772      0.633936
  H      -1.552686     -5.967792      2.898718
  H      -2.138649     -7.034152      1.596936
  C      -3.287939     -0.929471     -0.209410
  C      -3.057846     -2.370918      0.240773
  C      -3.796977     -2.738064      1.536842
  C      -5.322264     -3.073119      1.367630
  N      -6.269151     -2.111612      1.884328
  C      -6.492154     -0.884884      1.257188
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  C      -6.480163      0.294356      2.021789
  C      -9.355143     -6.164864      5.741065
  C      -8.230686     -6.483658      4.758056
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  C      -7.753184     -3.977634      4.496981
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  C      -8.318041      0.955416      5.673879
  C      -7.579048      0.349697      6.706011
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  C      -5.848086     -5.619259      7.879886
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  C      -7.646248     -6.238932      9.388249
  S      -8.974719     -5.685921     10.408769
  C      -6.859912     -5.257255      8.773337
  H      -2.699142     -0.702785     -1.110501
  H      -2.985781     -0.221612      0.578518
  H      -4.343230     -0.732536     -0.440632
  H      -1.979141     -2.516510      0.412514
  H      -3.343323     -3.064768     -0.568797
  H      -3.749508     -1.866962      2.213458
  H      -5.617644     -3.384756      0.349950
  H      -5.427573     -4.020722      1.965244
  H      -6.071357     -2.002659      2.890641
  H      -6.857205     -1.709578     -0.718469
  H      -7.375528      0.485413     -1.743571
  H      -7.363545      2.561059     -0.384491
  H      -7.075770      3.851708      1.541132
  H      -6.239111      0.234752      3.085942
  H     -10.035028     -7.025600      5.834218
  H      -9.951147     -5.302765      5.419400
  H      -8.958325     -5.939067      6.739393
  H      -8.651317     -6.652032      3.751989
  H      -7.762084     -7.427769      5.071198
  H      -6.768790     -5.358281      5.749490
  H      -8.780499     -4.029238      4.101478
  H      -7.139770     -3.469316      3.740497
  H      -6.860154     -3.427450      6.287347
  H      -9.032991     -1.821977      3.810613
  H      -9.388616      0.619447      3.836159
  H      -8.468209      2.033400      5.658746
  H      -7.351568      2.481980      7.667122
  H      -6.796744     -1.503363      7.506415
  H      -1.035604     -6.260206      7.648922
  H      -1.260569     -5.068796      8.945429
  H       0.280398     -5.156084      8.072636
  H      -1.061086     -3.188578      7.343397
  H      -0.695638     -4.264508      6.007018
  H      -2.970586     -3.139569      6.153079
  H      -3.404210     -5.199658      8.379293
  H      -3.694237     -3.441700      8.369463
  H      -4.830166     -4.842927      6.282845
  H      -4.821565     -7.262151      6.918604
  H      -6.197023     -9.014042      8.042901
  H      -8.005162     -8.369296      9.603345
  H      -9.372142     -6.915527     10.807797
  H      -7.057284     -4.195202      8.932119
  N      -4.916081     -2.894502      4.415879
  H      -5.125190     -2.079940      4.995341
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.798661431472
  N      -3.156347     -3.862587      2.290482
  C      -2.711178     -4.953590      1.419558
  C      -2.409425     -6.186088      2.247697
  N      -3.566394     -6.508211      3.115452
  C      -4.685472     -7.129320      2.383927
  C      -5.982759     -6.927856      3.156954
  N      -5.997065     -5.629981      3.829204
  Mo     -4.339611     -4.490036      3.847515
  N      -3.125893     -5.026452      5.352814
  C      -2.488533     -6.342853      5.332616
  C      -3.165502     -7.262785      4.321667
  H      -2.550238     -6.833822      6.320892
  H      -1.408725     -6.254588      5.103582
  H      -4.079831     -7.691642      4.755375
  H      -2.495255     -8.100783      4.052932
  H      -6.827714     -7.035664      2.453448
  H      -6.096432     -7.751613      3.887727
  H      -4.738241     -6.641759      1.401654
  H      -4.498723     -8.207177      2.216152
  H      -1.784773     -4.686705      0.877117
  H      -3.457864     -5.193008      0.634173
  H      -1.558221     -5.976737      2.910980
  H      -2.137647     -7.048241      1.610967
  C      -3.203203     -0.929021     -0.193892
  C      -3.000805     -2.376977      0.254932
  C      -3.784581     -2.746645      1.527019
  C      -5.314177     -3.054217      1.304591
  N      -6.256668     -2.083368      1.817501
  C      -6.484431     -0.852023      1.210511
  C      -6.786957     -0.749098     -0.162320
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  C      -6.511200      0.314284      2.002951
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  C      -7.767501     -3.988252      4.519835
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  N      -5.084725     -4.599019      7.287008
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  C      -7.627532     -6.223963      9.449166
  S      -8.940909     -5.656015     10.484769
  C      -6.828605     -5.254155      8.829450
  H      -2.583695     -0.701967     -1.076360
  H      -2.917697     -0.230099      0.607217
  H      -4.251186     -0.718778     -0.455744
  H      -1.927038     -2.534623      0.457540
  H      -3.267672     -3.062194     -0.567524
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  H      -5.569604     -3.334092      0.269337
  H      -5.467832     -4.004294      1.887846
  H      -6.086278     -1.998054      2.831318
  H      -6.790196     -1.642779     -0.792147
  H      -7.327449      0.562730     -1.772437
  H      -7.387153      2.613788     -0.364779
  H      -7.160550      3.873093      1.597777
  H      -6.289825      0.239209      3.069992
  H     -10.056062     -7.045738      5.797257
  H      -9.960906     -5.309062      5.435928
  H      -8.968365     -5.995866      6.732030
  H      -8.670896     -6.624387      3.720290
  H      -7.785217     -7.446084      5.016399
  H      -6.783559     -5.400442      5.756553
  H      -8.800094     -4.052554      4.139132
  H      -7.175906     -3.467622      3.752531
  H      -6.895086     -3.448068      6.310538
  H      -9.077694     -1.864049      3.860308
  H      -9.427253      0.576256      3.851804
  H      -8.483391      2.020157      5.627045
  H      -7.345387      2.496112      7.599945
  H      -6.811506     -1.491053      7.500485
  H      -0.996566     -6.253533      7.597380
  H      -1.223961     -5.071079      8.894247
  H       0.303287     -5.132431      8.012536
  H      -1.065644     -3.180649      7.313088
  H      -0.706442     -4.240097      5.969432
  H      -2.990212     -3.148270      6.161463
  H      -3.354150     -5.236722      8.377336
  H      -3.633209     -3.478818      8.384106
  H      -4.847941     -4.873506      6.324004
  H      -4.829171     -7.281807      6.958777
  H      -6.226726     -9.015013      8.087271
  H      -8.018319     -8.347669      9.658816
  H      -9.358273     -6.880484     10.878164
  H      -7.009342     -4.188422      8.983027
  N      -4.941974     -2.872685      4.379683
  H      -5.132440     -2.066317      4.980410
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.802825425306
  N      -3.191503     -3.872910      2.288910
  C      -2.734295     -4.960446      1.421470
  C      -2.422560     -6.186077      2.254776
  N      -3.577069     -6.506602      3.124225
  C      -4.697189     -7.127324      2.394241
  C      -5.993075     -6.932961      3.171352
  N      -6.016887     -5.634076      3.842457
  Mo     -4.369552     -4.479920      3.857406
  N      -3.140777     -5.025596      5.350492
  C      -2.497115     -6.339509      5.332032
  C      -3.176115     -7.262927      4.328169
  H      -2.553288     -6.826252      6.322910
  H      -1.418857     -6.247641      5.098607
  H      -4.089649     -7.689382      4.765576
  H      -2.508434     -8.103664      4.060129
  H      -6.838823     -7.046789      2.469489
  H      -6.098826     -7.756172      3.904182
  H      -4.757549     -6.635609      1.414499
  H      -4.508151     -8.204077      2.221601
  H      -1.812545     -4.684210      0.877103
  H      -3.479829     -5.209735      0.637989
  H      -1.571140     -5.970131      2.915223
  H      -2.148542     -7.049805      1.620550
  C      -3.195951     -0.936617     -0.178848
  C      -2.994252     -2.382673      0.265786
  C      -3.800229     -2.754247      1.519235
  C      -5.325534     -3.043998      1.255540
  N      -6.255414     -2.056125      1.766606
  C      -6.464910     -0.819071      1.166176
  C      -6.739854     -0.692133     -0.209134
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  C      -6.484664      0.336038      1.960906
  C      -9.397791     -6.221951      5.719219
  C      -8.274053     -6.497601      4.715443
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  C      -7.787945     -4.003002      4.537140
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  C      -8.853987      0.115893      4.614979
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  C      -0.714315     -5.186594      7.833501
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  N      -5.055661     -4.626138      7.330936
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  C      -7.583480     -6.234011      9.532152
  S      -8.862621     -5.660656     10.610118
  C      -6.777862     -5.270349      8.906709
  H      -2.564933     -0.706677     -1.048354
  H      -2.928088     -0.239586      0.627482
  H      -4.237054     -0.729993     -0.455014
  H      -1.926743     -2.537471      0.485390
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  H      -5.518424     -3.987657      1.824989
  H      -6.100601     -1.988944      2.778682
  H      -6.746731     -1.575030     -0.842181
  H      -7.229751      0.646989     -1.820246
  H      -7.275829      2.678939     -0.410510
  H      -7.042529      3.906835      1.548241
  H      -6.274017      0.244372      3.025889
  H     -10.086390     -7.076781      5.762940
  H      -9.986371     -5.329585      5.454438
  H      -8.996232     -6.059748      6.731441
  H      -8.690189     -6.604658      3.699814
  H      -7.814369     -7.463375      4.977448
  H      -6.815787     -5.432438      5.777595
  H      -8.812621     -4.075955      4.143329
  H      -7.194026     -3.476743      3.782728
  H      -6.983884     -3.482282      6.379123
  H      -9.025323     -1.866690      3.797701
  H      -9.359123      0.578430      3.751115
  H      -8.511093      2.011790      5.594807
  H      -7.492446      2.470198      7.652448
  H      -6.971478     -1.519542      7.608849
  H      -0.905162     -6.224215      7.529390
  H      -1.130569     -5.059243      8.839732
  H       0.375540     -5.067190      7.915189
  H      -1.067034     -3.149087      7.269305
  H      -0.716652     -4.183014      5.907213
  H      -3.017571     -3.149727      6.169968
  H      -3.294348     -5.284532      8.362792
  H      -3.571416     -3.526985      8.401237
  H      -4.872609     -4.912828      6.365367
  H      -4.849588     -7.305812      6.972345
  H      -6.262695     -9.028606      8.102058
  H      -8.011276     -8.352609      9.717768
  H      -9.298651     -6.883499     10.992209
  H      -6.934714     -4.202559      9.070972
  N      -4.985054     -2.858727      4.369396
  H      -5.161575     -2.064699      4.994049
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.805871926957
  N      -3.198043     -3.890243      2.285336
  C      -2.736738     -4.974957      1.416432
  C      -2.425795     -6.201332      2.248976
  N      -3.580875     -6.516800      3.117952
  C      -4.706466     -7.126471      2.388629
  C      -5.998151     -6.933362      3.172378
  N      -6.026035     -5.633742      3.842221
  Mo     -4.375392     -4.481645      3.856817
  N      -3.143915     -5.046833      5.339099
  C      -2.502913     -6.362655      5.321275
  C      -3.187903     -7.281470      4.318087
  H      -2.560099     -6.847475      6.312991
  H      -1.424796     -6.272467      5.087495
  H      -4.105518     -7.699153      4.755328
  H      -2.529242     -8.128848      4.049139
  H      -6.844835     -7.048771      2.472041
  H      -6.099988     -7.755811      3.906411
  H      -4.771613     -6.627476      1.412988
  H      -4.523558     -8.202893      2.207878
  H      -1.816621     -4.693946      0.872929
  H      -3.482020     -5.224873      0.633294
  H      -1.573026     -5.987441      2.908396
  H      -2.155774     -7.065543      1.614225
  C      -3.139989     -0.924999     -0.145388
  C      -2.946765     -2.374974      0.288761
  C      -3.780846     -2.757912      1.518241
  C      -5.299651     -3.033073      1.204583
  N      -6.233753     -2.043942      1.705632
  C      -6.433882     -0.801342      1.116629
  C      -6.625535     -0.652537     -0.288398
  C      -6.896486      0.605801     -0.826244
  C      -7.002409      1.738045     -0.002937
  C      -6.822554      1.592174      1.397750
  S      -6.946794      2.958384      2.541470
  C      -6.526180      0.339409      1.947325
  C      -9.409616     -6.233208      5.708616
  C      -8.285366     -6.498589      4.705338
  C      -7.199703     -5.409196      4.744000
  C      -7.804642     -4.013338      4.533551
  N      -7.818290     -3.256232      5.784282
  C      -8.038643     -1.884545      5.726278
  C      -8.727496     -1.275751      4.655425
  C      -8.936280      0.101019      4.657424
  C      -8.466632      0.910873      5.690462
  C      -7.772667      0.311529      6.753599
  S      -7.096738      1.254346      8.100331
  C      -7.564971     -1.066538      6.773499
  C      -0.633934     -5.183924      7.752389
  C      -1.250815     -4.148287      6.795055
  C      -2.773275     -4.194996      6.491310
  C      -3.619800     -4.474484      7.762931
  N      -5.027205     -4.656935      7.353974
  C      -5.784575     -5.658468      8.031631
  C      -5.636447     -7.025616      7.751797
  C      -6.450114     -7.956548      8.400188
  C      -7.409135     -7.544174      9.327319
  C      -7.563348     -6.179180      9.609016
  S      -8.801840     -5.561410     10.713497
  C      -6.743450     -5.244767      8.959842
  H      -2.489980     -0.686038     -0.997542
  H      -2.890975     -0.235660      0.674770
  H      -4.174225     -0.716277     -0.443715
  H      -1.885536     -2.531078      0.531861
  H      -3.177433     -3.050185     -0.551887
  H      -3.765963     -1.903592      2.212553
  H      -5.471205     -3.248577      0.141206
  H      -5.530176     -3.973184      1.754857
  H      -6.119286     -1.995219      2.728681
  H      -6.572389     -1.523745     -0.950813
  H      -7.041996      0.708492     -1.916737
  H      -7.226782      2.713803     -0.439711
  H      -7.147247      3.909226      1.591259
  H      -6.377447      0.231468      3.036996
  H     -10.101401     -7.083552      5.741036
  H      -9.993303     -5.339973      5.455303
  H      -9.008218     -6.084218      6.720877
  H      -8.698687     -6.590504      3.690358
  H      -7.831138     -7.465478      4.956515
  H      -6.830365     -5.443976      5.780971
  H      -8.832433     -4.097319      4.148035
  H      -7.219088     -3.487447      3.771313
  H      -7.019043     -3.484932      6.388033
  H      -9.082474     -1.872674      3.815085
  H      -9.457929      0.558746      3.814077
  H      -8.622287      1.986574      5.663619
  H      -7.598935      2.441430      7.709046
  H      -7.015600     -1.525497      7.601663
  H      -0.813274     -6.223189      7.445899
  H      -1.018286     -5.075367      8.781382
  H       0.461446     -5.038673      7.795505
  H      -1.048646     -3.148866      7.214242
  H      -0.722595     -4.163878      5.825658
  H      -3.030130     -3.174220      6.168669
  H      -3.249652     -5.345240      8.332352
  H      -3.515853     -3.587145      8.408163
  H      -4.892143     -4.960819      6.383047
  H      -4.894520     -7.346284      7.018164
  H      -6.343324     -9.019808      8.180447
  H      -8.045991     -8.281732      9.819988
  H      -9.266784     -6.767220     11.112190
  H      -6.869027     -4.171019      9.112026
  N      -5.000121     -2.865191      4.355379
  H      -5.161909     -2.084434      5.000925
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.808382313255
  N      -3.185497     -3.903146      2.286534
  C      -2.718198     -4.983715      1.414865
  C      -2.411705     -6.213400      2.244272
  N      -3.570625     -6.526106      3.107905
  C      -4.699395     -7.123002      2.374625
  C      -5.988571     -6.933467      3.161845
  N      -6.022049     -5.635261      3.833060
  Mo     -4.363488     -4.487167      3.854296
  N      -3.141186     -5.073097      5.330643
  C      -2.503587     -6.390318      5.314992
  C      -3.189976     -7.300858      4.304891
  H      -2.567447     -6.875735      6.306153
  H      -1.424123     -6.300692      5.087678
  H      -4.113847     -7.709878      4.736712
  H      -2.539736     -8.153913      4.035476
  H      -6.833471     -7.048601      2.460090
  H      -6.089180     -7.757413      3.893882
  H      -4.765631     -6.615015      1.403721
  H      -4.522657     -8.199035      2.183879
  H      -1.796682     -4.697339      0.876901
  H      -3.460210     -5.231983      0.628200
  H      -1.559746     -6.002705      2.906438
  H      -2.143576     -7.076816      1.608354
  C      -3.025148     -0.897442     -0.106257
  C      -2.863225     -2.358350      0.322309
  C      -3.739133     -2.752788      1.523556
  C      -5.254515     -3.012085      1.164408
  N      -6.194183     -2.032245      1.672937
  C      -6.438875     -0.793200      1.109744
  C      -6.677505     -0.643927     -0.262392
  C      -7.019580      0.606983     -0.760744
  C      -7.142090      1.733302      0.066872
  C      -6.904953      1.588111      1.429675
  S      -7.038128      2.948440      2.571681
  C      -6.548651      0.341791      1.944144
  C      -9.412276     -6.241601      5.680543
  C      -8.290699     -6.499827      4.677310
  C      -7.200021     -5.415878      4.732502
  C      -7.808441     -4.020420      4.511783
  N      -7.819864     -3.247937      5.747587
  C      -8.036498     -1.878877      5.682349
  C      -8.726625     -1.271480      4.622348
  C      -8.928894      0.106502      4.626601
  C      -8.451200      0.917970      5.651544
  C      -7.755248      0.319199      6.701490
  S      -7.070658      1.264969      8.034301
  C      -7.555521     -1.060673      6.721279
  C      -0.625017     -5.189465      7.715947
  C      -1.256043     -4.157276      6.773064
  C      -2.777348     -4.221984      6.481608
  C      -3.611629     -4.523585      7.754026
  N      -5.019497     -4.696897      7.363178
  C      -5.787994     -5.675720      8.065226
  C      -5.670484     -7.050118      7.808418
  C      -6.500783     -7.949388      8.478894
  C      -7.442373     -7.499026      9.407630
  C      -7.563479     -6.126714      9.665660
  S      -8.769467     -5.457631     10.780009
  C      -6.733161     -5.224666      8.990825
  H      -2.340574     -0.654202     -0.935892
  H      -2.794324     -0.219111      0.732403
  H      -4.051116     -0.671236     -0.440792
  H      -1.808011     -2.527189      0.601192
  H      -3.073230     -3.022995     -0.536398
  H      -3.731903     -1.906187      2.231128
  H      -5.398028     -3.192630      0.087891
  H      -5.516540     -3.953400      1.691986
  H      -6.090997     -1.994144      2.698344
  H      -6.616989     -1.511500     -0.925446
  H      -7.211734      0.708953     -1.820735
  H      -7.421364      2.703094     -0.339488
  H      -7.310102      3.896131      1.662239
  H      -6.363497      0.233334      3.005668
  H     -10.113649     -7.087490      5.696542
  H      -9.985242     -5.341015      5.440209
  H      -9.009671     -6.112198      6.695969
  H      -8.704035     -6.571676      3.659458
  H      -7.846210     -7.473811      4.914935
  H      -6.834550     -5.455750      5.771413
  H      -8.839470     -4.110951      4.131162
  H      -7.226494     -3.496914      3.739911
  H      -7.028683     -3.481551      6.369917
  H      -9.092553     -1.869450      3.792867
  H      -9.455388      0.561820      3.799104
  H      -8.602860      1.994291      5.626915
  H      -7.560045      2.456784      7.641753
  H      -7.005582     -1.519176      7.541560
  H      -0.794282     -6.227718      7.400622
  H      -1.005654     -5.091508      8.747888
  H       0.466219     -5.031252      7.755408
  H      -1.063056     -3.158206      7.199176
  H      -0.736107     -4.161581      5.797060
  H      -3.050486     -3.204503      6.172678
  H      -3.234929     -5.403003      8.302591
  H      -3.501965     -3.646605      8.415526
  H      -4.914900     -5.015480      6.385117
  H      -4.939945     -7.400403      7.076453
  H      -6.419957     -9.019784      8.277284
  H      -8.089775     -8.211198      9.920658
  H      -9.259624     -6.643412     11.202458
  H      -6.836553     -4.145240      9.121273
  N      -4.998667     -2.883333      4.342269
  H      -5.149183     -2.118069      5.005492
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.811702695148
  N      -3.220769     -3.897352      2.281538
  C      -2.742630     -4.973834      1.412917
  C      -2.429530     -6.199734      2.245725
  N      -3.587781     -6.514120      3.106775
  C      -4.714216     -7.109227      2.369564
  C      -6.002839     -6.930911      3.159490
  N      -6.047669     -5.632243      3.826927
  Mo     -4.393162     -4.474345      3.850539
  N      -3.175997     -5.059101      5.325117
  C      -2.530946     -6.371422      5.318106
  C      -3.210840     -7.286001      4.306192
  H      -2.595271     -6.853078      6.311457
  H      -1.451659     -6.274476      5.094507
  H      -4.136222     -7.692109      4.736470
  H      -2.560552     -8.140271      4.041621
  H      -6.849167     -7.057637      2.460820
  H      -6.091811     -7.754581      3.894112
  H      -4.784090     -6.594079      1.402786
  H      -4.534891     -8.183533      2.169946
  H      -1.822571     -4.678672      0.877713
  H      -3.480855     -5.229195      0.624460
  H      -1.579445     -5.982304      2.907607
  H      -2.157089     -7.063946      1.612440
  C      -3.015443     -0.882473     -0.098367
  C      -2.850450     -2.339272      0.335970
  C      -3.754897     -2.740746      1.516826
  C      -5.263191     -2.992915      1.122719
  N      -6.199872     -2.001818      1.621593
  C      -6.431882     -0.768806      1.033642
  C      -6.621488     -0.629787     -0.356496
  C      -6.927270      0.618099     -0.895708
  C      -7.056896      1.752504     -0.093849
  C      -6.873218      1.617396      1.289173
  S      -7.014891      2.991398      2.399980
  C      -6.556250      0.374397      1.846232
  C      -9.415641     -6.293485      5.694321
  C      -8.311316     -6.517024      4.654571
  C      -7.219465     -5.430858      4.736100
  C      -7.832836     -4.025723      4.545398
  N      -7.833252     -3.276246      5.797443
  C      -8.028867     -1.904654      5.756659
  C      -8.689673     -1.271921      4.688044
  C      -8.861809      0.113071      4.697227
  C      -8.387380      0.904772      5.740559
  C      -7.727711      0.278116      6.806751
  S      -7.055281      1.197277      8.166456
  C      -7.553471     -1.107744      6.817400
  C      -0.691445     -5.113360      7.707100
  C      -1.321775     -4.091382      6.769003
  C      -2.831707     -4.198107      6.472122
  C      -3.644723     -4.540550      7.744837
  N      -5.052905     -4.726388      7.369144
  C      -5.795547     -5.712967      8.091334
  C      -5.669860     -7.085054      7.824910
  C      -6.469969     -7.994881      8.510751
  C      -7.384891     -7.558683      9.468404
  C      -7.510614     -6.189235      9.740619
  S      -8.670414     -5.538113     10.905169
  C      -6.716582     -5.275216      9.046291
  H      -2.312575     -0.634214     -0.911972
  H      -2.813072     -0.201978      0.745092
  H      -4.034198     -0.666753     -0.457984
  H      -1.801125     -2.498451      0.641846
  H      -3.031918     -3.004927     -0.528264
  H      -3.762505     -1.898018      2.228370
  H      -5.384590     -3.152145      0.039099
  H      -5.548855     -3.936178      1.636370
  H      -6.110623     -1.961386      2.645205
  H      -6.548705     -1.502778     -1.003360
  H      -7.077738      0.711205     -1.971776
  H      -7.302458      2.720508     -0.533627
  H      -7.208951      3.932795      1.441000
  H      -6.405476      0.275869      2.921630
  H     -10.120742     -7.141475      5.683424
  H      -9.991607     -5.369262      5.503166
  H      -8.993919     -6.211302      6.716120
  H      -8.742533     -6.544565      3.632450
  H      -7.863379     -7.511106      4.845282
  H      -6.849461     -5.494306      5.778792
  H      -8.869823     -4.111042      4.175057
  H      -7.258296     -3.486422      3.767640
  H      -7.060922     -3.534342      6.408540
  H      -9.050724     -1.853874      3.842954
  H      -9.359901      0.591180      3.855649
  H      -8.514031      1.988597      5.717820
  H      -7.493393      2.412773      7.753879
  H      -7.028920     -1.586395      7.645324
  H      -0.830495     -6.151980      7.382018
  H      -1.095965     -5.028210      8.717615
  H       0.382969     -4.933743      7.773504
  H      -1.161222     -3.091177      7.201364
  H      -0.794413     -4.078956      5.805735
  H      -3.140899     -3.186921      6.171014
  H      -3.242270     -5.429907      8.263350
  H      -3.542013     -3.683255      8.429816
  H      -4.963525     -5.045106      6.389361
  H      -4.955783     -7.425067      7.072645
  H      -6.383766     -9.062581      8.299715
  H      -8.004789     -8.278170      9.995480
  H      -9.138675     -6.731846     11.324442
  H      -6.824642     -4.197681      9.189756
  N      -5.054072     -2.872116      4.323844
  H      -5.198611     -2.112800      4.994699
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.814213570831
  N      -3.237162     -3.913132      2.276303
  C      -2.759289     -4.988590      1.407431
  C      -2.441263     -6.212631      2.242961
  N      -3.594067     -6.523226      3.112099
  C      -4.727272     -7.115300      2.383199
  C      -6.008132     -6.940212      3.186121
  N      -6.056192     -5.634499      3.840812
  Mo     -4.398063     -4.476385      3.855505
  N      -3.181200     -5.065228      5.322436
  C      -2.532002     -6.375198      5.318940
  C      -3.214660     -7.292718      4.312026
  H      -2.591552     -6.853566      6.314266
  H      -1.453890     -6.274565      5.090785
  H      -4.139544     -7.692963      4.748758
  H      -2.568369     -8.150899      4.048345
  H      -6.860616     -7.080659      2.496168
  H      -6.083749     -7.759194      3.928715
  H      -4.807378     -6.596210      1.419378
  H      -4.551002     -8.189169      2.177362
  H      -1.842413     -4.690345      0.868963
  H      -3.499838     -5.246272      0.621947
  H      -1.587221     -5.992194      2.898243
  H      -2.173008     -7.079717      1.610693
  C      -3.027481     -0.884652     -0.072397
  C      -2.841963     -2.336644      0.351443
  C      -3.753115     -2.747234      1.517339
  C      -5.252498     -2.985061      1.094846
  N      -6.179677     -1.980810      1.591659
  C      -6.396227     -0.747860      0.993327
  C      -6.545715     -0.601919     -0.407838
  C      -6.848731      0.645421     -0.951521
  C      -7.018639      1.772337     -0.142196
  C      -6.870384      1.631240      1.250729
  S      -7.068374      2.995492      2.376274
  C      -6.549976      0.390102      1.808479
  C      -9.419477     -6.288819      5.710444
  C      -8.315107     -6.515550      4.676698
  C      -7.226867     -5.430782      4.747919
  C      -7.840806     -4.033322      4.544684
  N      -7.841401     -3.282853      5.795522
  C      -8.029278     -1.910482      5.763391
  C      -8.665005     -1.264340      4.678805
  C      -8.836912      0.120755      4.697300
  C      -8.387445      0.899431      5.764324
  C      -7.754541      0.259000      6.848080
  S      -7.123848      1.158868      8.245329
  C      -7.578924     -1.126318      6.848252
  C      -0.631895     -5.059036      7.653500
  C      -1.325503     -4.046456      6.734992
  C      -2.843062     -4.198661      6.465959
  C      -3.630186     -4.580787      7.742703
  N      -5.043124     -4.759036      7.381056
  C      -5.786481     -5.731997      8.116289
  C      -5.689782     -7.105076      7.836950
  C      -6.508725     -8.009312      8.516302
  C      -7.412291     -7.567571      9.482560
  C      -7.504489     -6.196647      9.772744
  S      -8.647598     -5.541617     10.954926
  C      -6.691401     -5.285523      9.082560
  H      -2.328951     -0.624415     -0.877587
  H      -2.843183     -0.204836      0.772285
  H      -4.041597     -0.685714     -0.433618
  H      -1.797949     -2.484394      0.663726
  H      -3.008196     -2.999395     -0.514230
  H      -3.769228     -1.911341      2.232232
  H      -5.355128     -3.118637      0.009283
  H      -5.561287     -3.930096      1.589563
  H      -6.106535     -1.945090      2.614082
  H      -6.445891     -1.470242     -1.059169
  H      -6.968965      0.742956     -2.036752
  H      -7.267612      2.739155     -0.582287
  H      -7.281616      3.936973      1.430773
  H      -6.424669      0.287851      2.891714
  H     -10.120008     -7.131551      5.716248
  H      -9.998038     -5.380350      5.510762
  H      -8.999010     -6.190775      6.715868
  H      -8.745026     -6.553680      3.665411
  H      -7.865633     -7.497485      4.874216
  H      -6.862856     -5.482821      5.786968
  H      -8.877162     -4.124117      4.176625
  H      -7.268064     -3.505395      3.766607
  H      -7.090095     -3.556046      6.422989
  H      -9.007489     -1.837554      3.816571
  H      -9.313771      0.611804      3.839561
  H      -8.513744      1.983785      5.748909
  H      -7.554680      2.375921      7.838660
  H      -7.078171     -1.616787      7.690235
  H      -0.745372     -6.099015      7.322139
  H      -1.013061     -4.999079      8.680801
  H       0.444817     -4.843259      7.691856
  H      -1.186138     -3.044879      7.170991
  H      -0.821212     -4.008665      5.757304
  H      -3.190337     -3.194318      6.176115
  H      -3.210812     -5.484457      8.224494
  H      -3.521911     -3.747682      8.454372
  H      -4.984999     -5.083426      6.407655
  H      -4.988532     -7.451853      7.075520
  H      -6.449189     -9.076758      8.290893
  H      -8.052339     -8.285066     10.002695
  H      -9.162461     -6.734969     11.347038
  H      -6.779003     -4.207746      9.236575
  N      -5.074748     -2.864967      4.311065
  H      -5.206833     -2.103051      4.989191
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.816478018262
  N      -3.247329     -3.923618      2.272926
  C      -2.760942     -4.994605      1.403662
  C      -2.442573     -6.219358      2.239562
  N      -3.595572     -6.530515      3.108150
  C      -4.731031     -7.117700      2.378991
  C      -6.009116     -6.948833      3.186288
  N      -6.067165     -5.639011      3.831641
  Mo     -4.402353     -4.481498      3.851737
  N      -3.196618     -5.074596      5.317297
  C      -2.540612     -6.380862      5.318050
  C      -3.219141     -7.299841      4.309366
  H      -2.598972     -6.858609      6.313467
  H      -1.462904     -6.273587      5.090771
  H      -4.145271     -7.696783      4.745989
  H      -2.573929     -8.159523      4.048470
  H      -6.861869     -7.102073      2.499875
  H      -6.075010     -7.764916      3.933151
  H      -4.815250     -6.590973      1.419521
  H      -4.556363     -8.190164      2.163451
  H      -1.843115     -4.690179      0.870512
  H      -3.497221     -5.253059      0.614114
  H      -1.589186     -5.996670      2.895170
  H      -2.173031     -7.086494      1.607793
  C      -2.972904     -0.873022     -0.045068
  C      -2.796791     -2.328722      0.378621
  C      -3.739283     -2.746514      1.518349
  C      -5.229936     -2.969413      1.058287
  N      -6.160403     -1.965638      1.551937
  C      -6.391300     -0.738397      0.954441
  C      -6.519635     -0.591501     -0.447269
  C      -6.838708      0.651260     -0.989474
  C      -7.043751      1.773367     -0.179014
  C      -6.915201      1.631310      1.214649
  S      -7.150955      2.989548      2.340583
  C      -6.581524      0.395001      1.771687
  C      -9.435918     -6.310297      5.683218
  C      -8.342651     -6.515640      4.631409
  C      -7.243455     -5.439077      4.731346
  C      -7.844783     -4.033541      4.533636
  N      -7.841995     -3.285506      5.786630
  C      -8.015115     -1.912297      5.767391
  C      -8.638206     -1.247182      4.689346
  C      -8.802626      0.137002      4.731134
  C      -8.353759      0.896775      5.811164
  C      -7.729758      0.238113      6.885108
  S      -7.105174      1.112933      8.299615
  C      -7.564597     -1.147100      6.865357
  C      -0.620087     -4.999681      7.621314
  C      -1.359994     -4.003976      6.714044
  C      -2.877550     -4.200711      6.460740
  C      -3.648433     -4.614657      7.734142
  N      -5.062813     -4.796173      7.379843
  C      -5.803640     -5.753085      8.138330
  C      -5.726325     -7.128526      7.867063
  C      -6.535685     -8.019260      8.572514
  C      -7.410159     -7.562046      9.557689
  C      -7.482454     -6.188930      9.839856
  S      -8.582253     -5.513132     11.050192
  C      -6.680062     -5.290671      9.123579
  H      -2.250056     -0.606166     -0.829197
  H      -2.814687     -0.197114      0.808245
  H      -3.979263     -0.672926     -0.436717
  H      -1.759929     -2.477629      0.720638
  H      -2.938300     -2.987297     -0.494400
  H      -3.766552     -1.919290      2.241442
  H      -5.311331     -3.074700     -0.031066
  H      -5.560699     -3.918235      1.527823
  H      -6.105188     -1.932237      2.576932
  H      -6.390687     -1.456294     -1.101756
  H      -6.943017      0.749502     -2.075349
  H      -7.303386      2.736719     -0.619197
  H      -7.335341      3.933670      1.384527
  H      -6.468150      0.292275      2.853906
  H     -10.152186     -7.146090      5.655384
  H     -10.000137     -5.375935      5.523816
  H      -9.003752     -6.263818      6.699520
  H      -8.780981     -6.513651      3.617437
  H      -7.903882     -7.513352      4.793124
  H      -6.889569     -5.504807      5.777678
  H      -8.877735     -4.115535      4.160188
  H      -7.266886     -3.512097      3.762908
  H      -7.105894     -3.578515      6.434793
  H      -8.983164     -1.806797      3.820324
  H      -9.274658      0.642471      3.884020
  H      -8.475454      1.979683      5.814624
  H      -7.517989      2.338055      7.908095
  H      -7.073940     -1.654580      7.702255
  H      -0.707729     -6.041447      7.285499
  H      -0.987528     -4.957645      8.659590
  H       0.454928     -4.750061      7.643717
  H      -1.242518     -2.998940      7.150538
  H      -0.871330     -3.950374      5.726184
  H      -3.259499     -3.208407      6.177437
  H      -3.216136     -5.527073      8.185988
  H      -3.542515     -3.800776      8.469464
  H      -5.023404     -5.129540      6.410124
  H      -5.045180     -7.488503      7.093225
  H      -6.490535     -9.087856      8.353536
  H      -8.042074     -8.268332     10.098852
  H      -9.097419     -6.695316     11.461324
  H      -6.752283     -4.212149      9.277656
  N      -5.100549     -2.876849      4.290353
  H      -5.222454     -2.119245      4.975407
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.818310195791
  N      -3.266054     -3.931749      2.254310
  C      -2.771934     -4.995224      1.381376
  C      -2.445426     -6.220098      2.215024
  N      -3.592767     -6.536446      3.088214
  C      -4.732415     -7.123149      2.365355
  C      -6.002787     -6.966626      3.187682
  N      -6.073953     -5.651600      3.820833
  Mo     -4.403898     -4.490862      3.837475
  N      -3.206603     -5.085776      5.298108
  C      -2.537500     -6.384255      5.298257
  C      -3.210356     -7.305001      4.287436
  H      -2.589290     -6.864610      6.292257
  H      -1.461545     -6.264552      5.068679
  H      -4.133773     -7.704677      4.726432
  H      -2.562666     -8.161458      4.025287
  H      -6.860840     -7.139853      2.513137
  H      -6.047139     -7.779182      3.940744
  H      -4.829532     -6.588637      1.411379
  H      -4.555980     -8.193272      2.138390
  H      -1.855678     -4.682150      0.851037
  H      -3.505972     -5.255002      0.590206
  H      -1.590418     -5.992601      2.867229
  H      -2.174747     -7.085326      1.581793
  C      -2.943032     -0.850154     -0.017544
  C      -2.769304     -2.310515      0.398865
  C      -3.736625     -2.741909      1.511922
  C      -5.218234     -2.945451      1.022478
  N      -6.142420     -1.942159      1.527677
  C      -6.379734     -0.714347      0.940938
  C      -6.491536     -0.551336     -0.455211
  C      -6.808471      0.695709     -0.987937
  C      -7.024226      1.806978     -0.174898
  C      -6.911330      1.648951      1.213696
  S      -7.156893      2.991816      2.343462
  C      -6.584160      0.408732      1.763496
  C      -9.417460     -6.332748      5.707585
  C      -8.338476     -6.534749      4.643287
  C      -7.244317     -5.456109      4.727520
  C      -7.864139     -4.054510      4.534404
  N      -7.843622     -3.292328      5.774684
  C      -8.015212     -1.921267      5.748260
  C      -8.641304     -1.262175      4.674152
  C      -8.800063      0.123563      4.711298
  C      -8.342719      0.889459      5.780937
  C      -7.716206      0.235990      6.849421
  S      -7.084435      1.118962      8.251173
  C      -7.555588     -1.150326      6.835232
  C      -0.672419     -4.963053      7.612549
  C      -1.412313     -3.977976      6.710156
  C      -2.916251     -4.207735      6.448512
  C      -3.677794     -4.649540      7.713405
  N      -5.092671     -4.844262      7.363959
  C      -5.822400     -5.782925      8.156705
  C      -5.760887     -7.161826      7.902692
  C      -6.551952     -8.036653      8.644390
  C      -7.392157     -7.560277      9.649984
  C      -7.449014     -6.183919      9.914323
  S      -8.504081     -5.483051     11.150379
  C      -6.667061     -5.301206      9.161499
  H      -2.202134     -0.571475     -0.781879
  H      -2.810395     -0.179309      0.845454
  H      -3.942440     -0.652167     -0.433603
  H      -1.739813     -2.458306      0.767097
  H      -2.886445     -2.963141     -0.483070
  H      -3.772664     -1.926726      2.248916
  H      -5.292117     -3.016767     -0.071021
  H      -5.564304     -3.902535      1.458022
  H      -6.092494     -1.920104      2.553851
  H      -6.352467     -1.406571     -1.115468
  H      -6.900649      0.806426     -2.069835
  H      -7.279085      2.773704     -0.610397
  H      -7.340948      3.945055      1.400303
  H      -6.480431      0.293574      2.843026
  H     -10.133241     -7.165430      5.693821
  H      -9.982804     -5.406079      5.555012
  H      -8.972340     -6.284836      6.710466
  H      -8.790652     -6.532045      3.639854
  H      -7.896116     -7.527217      4.795561
  H      -6.883886     -5.513590      5.768858
  H      -8.906051     -4.151271      4.180386
  H      -7.298818     -3.525634      3.747576
  H      -7.110263     -3.593072      6.426250
  H      -8.992556     -1.827474      3.814896
  H      -9.274334      0.625762      3.871852
  H      -8.461348      1.973321      5.781530
  H      -7.477226      2.350152      7.848291
  H      -7.062313     -1.655247      7.666588
  H      -0.737170     -6.002102      7.263152
  H      -1.056012     -4.933769      8.640480
  H       0.391597     -4.697566      7.655807
  H      -1.318971     -2.973145      7.153892
  H      -0.919032     -3.915339      5.728553
  H      -3.326543     -3.230246      6.170488
  H      -3.233534     -5.567548      8.139204
  H      -3.580420     -3.854194      8.472192
  H      -5.065529     -5.190632      6.396443
  H      -5.104228     -7.537827      7.114818
  H      -6.518072     -9.107663      8.438740
  H      -8.008682     -8.252635     10.219700
  H      -9.021905     -6.652086     11.582426
  H      -6.731269     -4.221361      9.308212
  N      -5.117532     -2.898894      4.268067
  H      -5.226077     -2.149594      4.962638
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.819583817365
  N      -3.263413     -3.952165      2.232895
  C      -2.761181     -5.018283      1.368571
  C      -2.436695     -6.238016      2.211876
  N      -3.584330     -6.548748      3.085825
  C      -4.724782     -7.136869      2.365033
  C      -5.994806     -6.978596      3.186315
  N      -6.076734     -5.654713      3.798666
  Mo     -4.398354     -4.498663      3.819702
  N      -3.217794     -5.083373      5.289145
  C      -2.537577     -6.376250      5.299857
  C      -3.202513     -7.307749      4.292315
  H      -2.587535     -6.851847      6.296301
  H      -1.462235     -6.249157      5.069915
  H      -4.125687     -7.706626      4.732992
  H      -2.550851     -8.164181      4.039035
  H      -6.851924     -7.171071      2.516529
  H      -6.030182     -7.781571      3.950428
  H      -4.823168     -6.601908      1.410934
  H      -4.549121     -8.206753      2.137228
  H      -1.841592     -4.706085      0.843465
  H      -3.489461     -5.282135      0.573123
  H      -1.583141     -6.004461      2.863836
  H      -2.163861     -7.107590      1.585084
  C      -2.890860     -0.860599     -0.024307
  C      -2.718827     -2.320279      0.398445
  C      -3.711817     -2.753335      1.490302
  C      -5.186754     -2.940080      0.974696
  N      -6.114972     -1.938311      1.475104
  C      -6.373737     -0.718128      0.884684
  C      -6.466781     -0.558121     -0.511931
  C      -6.822642      0.677792     -1.040116
  C      -7.101231      1.780944     -0.221351
  C      -7.002841      1.628175      1.166158
  S      -7.332100      2.959879      2.306784
  C      -6.632118      0.400553      1.710217
  C      -9.435186     -6.329672      5.651142
  C      -8.362433     -6.520715      4.579790
  C      -7.251989     -5.455243      4.693643
  C      -7.850257     -4.038012      4.522342
  N      -7.817282     -3.301858      5.784700
  C      -7.962169     -1.928500      5.797294
  C      -8.551963     -1.227639      4.722628
  C      -8.689347      0.157888      4.796165
  C      -8.247658      0.882057      5.905415
  C      -7.659030      0.186234      6.977610
  S      -7.054838      1.013341      8.430956
  C      -7.516091     -1.199015      6.924627
  C      -0.711937     -4.888712      7.617230
  C      -1.464831     -3.922488      6.711156
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  C      -3.713629     -4.656103      7.697159
  N      -5.126706     -4.862194      7.343176
  C      -5.852823     -5.782825      8.158262
  C      -5.821753     -7.163521      7.904092
  C      -6.605553     -8.026789      8.667755
  C      -7.407664     -7.536980      9.696725
  C      -7.431548     -6.158847      9.962832
  S      -8.437364     -5.442161     11.227937
  C      -6.657907     -5.287086      9.188024
  H      -2.134128     -0.578035     -0.772423
  H      -2.782775     -0.187756      0.839958
  H      -3.882865     -0.669458     -0.462272
  H      -1.696683     -2.464721      0.790605
  H      -2.813780     -2.973712     -0.484934
  H      -3.756310     -1.943874      2.232595
  H      -5.248677     -2.993017     -0.120907
  H      -5.545299     -3.901441      1.387292
  H      -6.075615     -1.915087      2.501150
  H      -6.286696     -1.407280     -1.176273
  H      -6.902145      0.785280     -2.120837
  H      -7.391951      2.737040     -0.652555
  H      -7.565068      3.903064      1.379983
  H      -6.540743      0.290370      2.790417
  H     -10.169876     -7.150370      5.610029
  H      -9.979029     -5.382367      5.526164
  H      -8.986816     -6.323323      6.659446
  H      -8.818499     -6.481587      3.572939
  H      -7.936003     -7.528319      4.702527
  H      -6.901508     -5.530960      5.744025
  H      -8.891047     -4.112960      4.164227
  H      -7.274247     -3.503808      3.747537
  H      -7.100757     -3.633718      6.432384
  H      -8.889359     -1.761411      3.831500
  H      -9.132098      0.694960      3.951969
  H      -8.350741      1.966122      5.934409
  H      -7.410256      2.261909      8.047551
  H      -7.053657     -1.739508      7.756653
  H      -0.747778     -5.927861      7.263844
  H      -1.106781     -4.870678      8.637736
  H       0.341746     -4.598613      7.673906
  H      -1.400307     -2.915351      7.154308
  H      -0.967579     -3.850630      5.734449
  H      -3.395549     -3.230762      6.156649
  H      -3.262051     -5.577039      8.108241
  H      -3.627054     -3.874405      8.471331
  H      -5.103714     -5.223216      6.380249
  H      -5.194666     -7.551007      7.097751
  H      -6.596097     -9.099201      8.460089
  H      -8.020307     -8.220014     10.282844
  H      -8.984164     -6.601809     11.657476
  H      -6.699347     -4.207199      9.343226
  N      -5.126863     -2.900601      4.226955
  H      -5.225726     -2.146733      4.919825
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.821077293609
  N      -3.289614     -3.960412      2.226228
  C      -2.779727     -5.023166      1.363708
  C      -2.445183     -6.237637      2.210159
  N      -3.585519     -6.551625      3.091518
  C      -4.727266     -7.148980      2.379479
  C      -5.993243     -6.998461      3.208147
  N      -6.090798     -5.665938      3.797792
  Mo     -4.412656     -4.503912      3.820238
  N      -3.234989     -5.076584      5.292201
  C      -2.532765     -6.357566      5.300628
  C      -3.189769     -7.301384      4.299253
  H      -2.569465     -6.833374      6.297312
  H      -1.461217     -6.214366      5.062524
  H      -4.105706     -7.710350      4.745860
  H      -2.527986     -8.150623      4.047478
  H      -6.852779     -7.216616      2.548964
  H      -6.009328     -7.790401      3.985638
  H      -4.836833     -6.613274      1.426849
  H      -4.545497     -8.217153      2.148984
  H      -1.861576     -4.705990      0.839342
  H      -3.505514     -5.292551      0.567814
  H      -1.590082     -5.995867      2.856978
  H      -2.169488     -7.107798      1.585270
  C      -2.908158     -0.856669     -0.004032
  C      -2.723520     -2.313429      0.412935
  C      -3.725229     -2.754225      1.490206
  C      -5.194240     -2.925108      0.957134
  N      -6.116882     -1.921537      1.463713
  C      -6.371611     -0.701248      0.867715
  C      -6.439698     -0.532549     -0.532357
  C      -6.778355      0.708108     -1.067919
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  C      -6.991874      1.646839      1.136046
  S      -7.328044      2.973751      2.269053
  C      -6.639466      0.414690      1.689068
  C      -9.451110     -6.360049      5.636744
  C      -8.380400     -6.532447      4.557617
  C      -7.269134     -5.468335      4.685224
  C      -7.862073     -4.051647      4.519335
  N      -7.806437     -3.318134      5.780478
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  C      -8.539092     -1.236821      4.734373
  C      -8.666233      0.150116      4.812143
  C      -8.204097      0.870430      5.912442
  C      -7.603727      0.169109      6.970533
  S      -6.974147      0.990239      8.412710
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  C      -1.502723     -3.856709      6.703321
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  C      -3.734774     -4.686002      7.703942
  N      -5.149538     -4.901104      7.353388
  C      -5.870252     -5.812798      8.177960
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  C      -6.645249     -8.053877      8.688913
  C      -7.421442     -7.561181      9.737296
  C      -7.421204     -6.183311     10.011810
  S      -8.399559     -5.465855     11.299807
  C      -6.648048     -5.313769      9.226059
  H      -2.150058     -0.562942     -0.742327
  H      -2.818088     -0.185089      0.862457
  H      -3.895170     -0.679158     -0.448410
  H      -1.706948     -2.449831      0.814180
  H      -2.804132     -2.964638     -0.472616
  H      -3.774721     -1.952387      2.240125
  H      -5.247325     -2.955628     -0.139772
  H      -5.559582     -3.895324      1.343046
  H      -6.082375     -1.902664      2.488242
  H      -6.252625     -1.376312     -1.195208
  H      -6.835713      0.821693     -2.151986
  H      -7.337635      2.767847     -0.694656
  H      -7.500196      3.929701      1.323279
  H      -6.563621      0.299405      2.771727
  H     -10.190987     -7.176223      5.578758
  H      -9.988705     -5.403609      5.535095
  H      -9.001650     -6.380448      6.646182
  H      -8.838746     -6.474500      3.551655
  H      -7.953821     -7.543715      4.659266
  H      -6.928579     -5.546497      5.738542
  H      -8.905866     -4.121720      4.171805
  H      -7.290672     -3.523542      3.742249
  H      -7.098896     -3.664632      6.419849
  H      -8.893609     -1.768897      3.852601
  H      -9.119106      0.692010      3.979036
  H      -8.300363      1.956021      5.946560
  H      -7.321494      2.240650      8.040499
  H      -7.000085     -1.763089      7.735156
  H      -0.675608     -5.838491      7.234126
  H      -1.053014     -4.814835      8.632889
  H       0.370609     -4.462969      7.629891
  H      -1.471476     -2.850900      7.151046
  H      -1.024577     -3.755209      5.712620
  H      -3.475905     -3.235740      6.170760
  H      -3.268512     -5.612350      8.092613
  H      -3.656167     -3.924065      8.495028
  H      -5.138169     -5.267410      6.392707
  H      -5.258559     -7.581965      7.092406
  H      -6.655052     -9.125697      8.473723
  H      -8.035815     -8.242804     10.331626
  H      -8.972538     -6.621610     11.719756
  H      -6.676064     -4.234274      9.389113
  N      -5.149017     -2.902131      4.216046
  H      -5.233295     -2.144303      4.909226
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.822526865564
  N      -3.308575     -3.972563      2.209429
  C      -2.794225     -5.032656      1.347479
  C      -2.449890     -6.242581      2.196456
  N      -3.581956     -6.557682      3.087801
  C      -4.726077     -7.165443      2.388364
  C      -5.985227     -7.019521      3.227310
  N      -6.098882     -5.675944      3.788040
  Mo     -4.421142     -4.509385      3.809791
  N      -3.246111     -5.072346      5.285325
  C      -2.523871     -6.342093      5.292477
  C      -3.173125     -7.297961      4.297345
  H      -2.547317     -6.815968      6.290169
  H      -1.456387     -6.183603      5.046769
  H      -4.082279     -7.716327      4.749095
  H      -2.502221     -8.140441      4.047227
  H      -6.847270     -7.266240      2.581200
  H      -5.980800     -7.795507      4.022310
  H      -4.848992     -6.632559      1.435786
  H      -4.539015     -8.232980      2.158892
  H      -1.878410     -4.711137      0.821833
  H      -3.519264     -5.307181      0.552732
  H      -1.591312     -5.994124      2.836101
  H      -2.174425     -7.114125      1.573462
  C      -2.880500     -0.857213      0.002643
  C      -2.706104     -2.316813      0.419681
  C      -3.725940     -2.757651      1.478942
  C      -5.189444     -2.907990      0.923352
  N      -6.109252     -1.907195      1.439310
  C      -6.365938     -0.683681      0.853879
  C      -6.404252     -0.492543     -0.546976
  C      -6.738517      0.754862     -1.071606
  C      -7.048489      1.839409     -0.249096
  C      -7.008601      1.655352      1.144739
  S      -7.377472      2.961156      2.291340
  C      -6.658927      0.417416      1.687005
  C      -9.457797     -6.370990      5.628290
  C      -8.392601     -6.535497      4.542016
  C      -7.279673     -5.477250      4.672056
  C      -7.868635     -4.062602      4.505854
  N      -7.806144     -3.325923      5.762086
  C      -7.934054     -1.952201      5.778090
  C      -8.528162     -1.238800      4.715698
  C      -8.652286      0.148193      4.797443
  C      -8.190565      0.863929      5.900214
  C      -7.594327      0.157321      6.956764
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  C      -1.548560     -3.828572      6.711566
  C      -3.029937     -4.184811      6.450477
  C      -3.760743     -4.710349      7.693767
  N      -5.172524     -4.935396      7.344065
  C      -5.890128     -5.832712      8.184327
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  C      -7.402822     -7.558453      9.799644
  C      -7.371760     -6.181572     10.075661
  S      -8.276164     -5.452721     11.406576
  C      -6.619722     -5.323162      9.261058
  H      -2.108101     -0.561841     -0.721282
  H      -2.803804     -0.187673      0.872100
  H      -3.861110     -0.675882     -0.459242
  H      -1.696095     -2.457285      0.837913
  H      -2.773890     -2.965973     -0.468574
  H      -3.777562     -1.963014      2.235916
  H      -5.226567     -2.912689     -0.174174
  H      -5.566091     -3.885425      1.279292
  H      -6.085436     -1.901618      2.465759
  H      -6.194381     -1.322491     -1.222333
  H      -6.767419      0.886378     -2.158714
  H      -7.318057      2.804493     -0.680648
  H      -7.545060      3.929535      1.357890
  H      -6.602522      0.285785      2.770923
  H     -10.200428     -7.179564      5.568203
  H      -9.991866     -5.413442      5.541835
  H      -9.003528     -6.404964      6.631642
  H      -8.854175     -6.469160      3.542398
  H      -7.966556     -7.544190      4.632456
  H      -6.947503     -5.557515      5.724867
  H      -8.913959     -4.132609      4.164358
  H      -7.300538     -3.538387      3.728175
  H      -7.107760     -3.683096      6.420592
  H      -8.883243     -1.767391      3.833594
  H      -9.104297      0.693362      3.967271
  H      -8.285282      1.949495      5.938466
  H      -7.285791      2.229590      8.018577
  H      -6.999974     -1.780133      7.719427
  H      -0.684921     -5.797702      7.218656
  H      -1.097378     -4.801185      8.625836
  H       0.324920     -4.408458      7.644353
  H      -1.540509     -2.827349      7.169943
  H      -1.068445     -3.710185      5.726415
  H      -3.530849     -3.245248      6.177557
  H      -3.287132     -5.639527      8.066930
  H      -3.689234     -3.961704      8.497290
  H      -5.169666     -5.313338      6.391870
  H      -5.351997     -7.607680      7.069944
  H      -6.715361     -9.131807      8.502131
  H      -7.996570     -8.231367     10.419136
  H      -8.836269     -6.599674     11.849176
  H      -6.621935     -4.244194      9.429350
  N      -5.156977     -2.906088      4.190052
  H      -5.219924     -2.145092      4.883139
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.823954059351
  N      -3.318648     -3.987172      2.181268
  C      -2.798009     -5.048654      1.326195
  C      -2.440978     -6.248849      2.184126
  N      -3.564735     -6.563676      3.085098
  C      -4.706997     -7.187843      2.397362
  C      -5.963741     -7.041692      3.238382
  N      -6.096768     -5.687126      3.766835
  Mo     -4.421996     -4.515528      3.790176
  N      -3.251724     -5.058225      5.276533
  C      -2.505463     -6.314185      5.285568
  C      -3.142023     -7.288273      4.299734
  H      -2.514368     -6.782032      6.286035
  H      -1.442709     -6.138166      5.031904
  H      -4.043090     -7.718977      4.756490
  H      -2.457723     -8.121384      4.054889
  H      -6.823506     -7.317006      2.602125
  H      -5.944742     -7.797796      4.052541
  H      -4.839776     -6.663559      1.441118
  H      -4.512099     -8.255507      2.175930
  H      -1.884900     -4.724573      0.797706
  H      -3.521473     -5.334460      0.533906
  H      -1.580239     -5.988794      2.816170
  H      -2.163148     -7.123980      1.567424
  C      -2.854665     -0.872492     -0.020737
  C      -2.686931     -2.330578      0.404217
  C      -3.720399     -2.766823      1.451433
  C      -5.179989     -2.898590      0.881341
  N      -6.098291     -1.905189      1.409419
  C      -6.366363     -0.680182      0.835443
  C      -6.391649     -0.471193     -0.560558
  C      -6.736937      0.778821     -1.070767
  C      -7.070134      1.848678     -0.240251
  C      -7.043241      1.646896      1.148664
  S      -7.445714      2.932525      2.305116
  C      -6.683696      0.406793      1.678128
  C      -9.469154     -6.374277      5.579390
  C      -8.404633     -6.533346      4.494178
  C      -7.281712     -5.488150      4.645664
  C      -7.860237     -4.065890      4.498327
  N      -7.778659     -3.339662      5.759034
  C      -7.902223     -1.966539      5.793302
  C      -8.498213     -1.239459      4.742640
  C      -8.619100      0.144998      4.843025
  C      -8.154893      0.845452      5.956123
  C      -7.555763      0.126134      7.000349
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  C      -0.761503     -4.720381      7.605007
  C      -1.596035     -3.790035      6.725677
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  C      -3.790471     -4.722720      7.682365
  N      -5.198744     -4.962218      7.330465
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  C      -7.423016     -7.526737      9.850775
  C      -7.342991     -6.152739     10.129296
  S      -8.180419     -5.404247     11.492886
  C      -6.596062     -5.314351      9.291189
  H      -2.073191     -0.581043     -0.736432
  H      -2.786918     -0.199215      0.846384
  H      -3.830490     -0.690946     -0.493761
  H      -1.682506     -2.470868      0.835782
  H      -2.743289     -2.982797     -0.482908
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  H      -5.204462     -2.882016     -0.216556
  H      -5.561471     -3.882643      1.207934
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  H      -6.164611     -1.288416     -1.244954
  H      -6.755408      0.923509     -2.153258
  H      -7.348497      2.815231     -0.661105
  H      -7.617981      3.910348      1.385058
  H      -6.640977      0.261785      2.761084
  H     -10.224627     -7.168564      5.502712
  H      -9.986329     -5.408387      5.510348
  H      -9.017110     -6.434410      6.581432
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  H      -7.989844     -7.546838      4.567766
  H      -6.959826     -5.587707      5.701868
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  H      -7.297476     -3.534005      3.715843
  H      -7.079654     -3.708782      6.411439
  H      -8.855691     -1.756208      3.852718
  H      -9.073318      0.699330      4.022085
  H      -8.249893      1.928350      6.010823
  H      -7.248798      2.175621      8.100829
  H      -6.959483     -1.818617      7.732978
  H      -0.706930     -5.745152      7.215555
  H      -1.158339     -4.772892      8.626526
  H       0.267037     -4.344803      7.675446
  H      -1.612784     -2.793345      7.194613
  H      -1.107971     -3.654565      5.749709
  H      -3.583010     -3.246395      6.178941
  H      -3.310197     -5.651350      8.047426
  H      -3.728956     -3.981580      8.494685
  H      -5.195654     -5.355803      6.384124
  H      -5.473016     -7.623534      7.048431
  H      -6.827980     -9.113823      8.525010
  H      -8.011090     -8.184747     10.490064
  H      -8.781545     -6.532590     11.935692
  H      -6.561641     -4.236755      9.463478
  N      -5.150093     -2.906943      4.155225
  H      -5.189693     -2.140752      4.842976
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.825339374702
  N      -3.328263     -3.995388      2.157222
  C      -2.800378     -5.059671      1.311425
  C      -2.428874     -6.248013      2.179918
  N      -3.545433     -6.564291      3.088742
  C      -4.681416     -7.208738      2.408977
  C      -5.941256     -7.060730      3.243079
  N      -6.095133     -5.697298      3.741335
  Mo     -4.427224     -4.519692      3.772446
  N      -3.263667     -5.037367      5.276644
  C      -2.491372     -6.278340      5.286652
  C      -3.109713     -7.271378      4.309100
  H      -2.487220     -6.740078      6.289560
  H      -1.433195     -6.083315      5.027374
  H      -4.002287     -7.717966      4.767962
  H      -2.408497     -8.092187      4.070442
  H      -6.794225     -7.360744      2.610956
  H      -5.916124     -7.795920      4.075605
  H      -4.819622     -6.696209      1.446843
  H      -4.475902     -8.276494      2.199770
  H      -1.890233     -4.733353      0.779423
  H      -3.521638     -5.360280      0.522295
  H      -1.567453     -5.974198      2.805278
  H      -2.146133     -7.126555      1.570798
  C      -2.835572     -0.877904     -0.042131
  C      -2.676937     -2.336490      0.385966
  C      -3.718872     -2.771262      1.426331
  C      -5.177015     -2.891321      0.847104
  N      -6.097161     -1.910881      1.387966
  C      -6.377577     -0.682693      0.827455
  C      -6.393131     -0.456316     -0.564742
  C      -6.752833      0.795204     -1.059359
  C      -7.112618      1.849022     -0.217088
  C      -7.094436      1.630214      1.167460
  S      -7.533596      2.895014      2.335629
  C      -6.718027      0.389567      1.681630
  C      -9.488537     -6.390065      5.511825
  C      -8.418342     -6.535941      4.430378
  C      -7.287617     -5.503164      4.613614
  C      -7.854123     -4.072185      4.492219
  N      -7.748944     -3.360688      5.759471
  C      -7.863044     -1.987731      5.810294
  C      -8.466889     -1.244672      4.775230
  C      -8.567101      0.142488      4.882289
  C      -8.073562      0.831811      5.987967
  C      -7.470242      0.095993      7.019925
  S      -6.799526      0.874315      8.465971
  C      -7.366148     -1.293368      6.934039
  C      -0.799907     -4.664645      7.627667
  C      -1.646729     -3.744401      6.750838
  C      -3.102239     -4.160171      6.457326
  C      -3.829374     -4.733525      7.681877
  N      -5.232708     -4.992586      7.322557
  C      -5.956759     -5.856505      8.190590
  C      -6.086378     -7.225694      7.914131
  C      -6.843353     -8.035266      8.761380
  C      -7.459894     -7.501947      9.893539
  C      -7.332610     -6.133175     10.174084
  S      -8.107397     -5.367114     11.567595
  C      -6.587531     -5.315778      9.315700
  H      -2.047066     -0.589385     -0.752567
  H      -2.769967     -0.204001      0.826090
  H      -3.808057     -0.692276     -0.522660
  H      -1.675766     -2.478513      0.825996
  H      -2.727833     -2.989253     -0.502759
  H      -3.768226     -1.982437      2.190848
  H      -5.188447     -2.856948     -0.251528
  H      -5.556379     -3.885028      1.147047
  H      -6.076502     -1.930356      2.414907
  H      -6.148354     -1.260684     -1.259300
  H      -6.761953      0.952953     -2.138166
  H      -7.403936      2.816071     -0.625262
  H      -7.732700      3.876983      1.434324
  H      -6.681871      0.233019      2.760993
  H     -10.253750     -7.172089      5.411371
  H      -9.991993     -5.416710      5.462755
  H      -9.044843     -6.479003      6.514587
  H      -8.869487     -6.421087      3.428947
  H      -8.013153     -7.555476      4.484014
  H      -6.978392     -5.629331      5.671983
  H      -8.912667     -4.116993      4.180153
  H      -7.296488     -3.529937      3.705714
  H      -7.044808     -3.742195      6.394812
  H      -8.842662     -1.750398      3.887579
  H      -9.026426      0.707890      4.070674
  H      -8.150083      1.918828      6.046071
  H      -7.051920      2.154050      8.075219
  H      -6.887463     -1.862199      7.734402
  H      -0.716246     -5.682426      7.225116
  H      -1.206735     -4.740646      8.643959
  H       0.217994     -4.263801      7.713973
  H      -1.690368     -2.753231      7.231211
  H      -1.152212     -3.585225      5.781201
  H      -3.641416     -3.242414      6.189849
  H      -3.339812     -5.658393      8.044942
  H      -3.782318     -3.995564      8.498993
  H      -5.217828     -5.398983      6.378722
  H      -5.595042     -7.641568      7.031504
  H      -6.950779     -9.098562      8.544705
  H      -8.044662     -8.145121     10.550710
  H      -8.724220     -6.478164     12.024624
  H      -6.517248     -4.240300      9.489313
  N      -5.143565     -2.906206      4.129305
  H      -5.163864     -2.134882      4.808293
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.826942899004
  N      -3.337647     -4.005659      2.128758
  C      -2.802612     -5.075784      1.296069
  C      -2.415917     -6.248746      2.179540
  N      -3.525964     -6.563976      3.097250
  C      -4.654422     -7.230915      2.425563
  C      -5.919662     -7.078064      3.248455
  N      -6.093011     -5.705110      3.714148
  Mo     -4.433557     -4.521483      3.752415
  N      -3.278050     -5.008687      5.278444
  C      -2.480250     -6.235317      5.292562
  C      -3.078919     -7.249577      4.325843
  H      -2.463837     -6.688295      6.299123
  H      -1.426573     -6.021884      5.027767
  H      -3.963401     -7.710063      4.787520
  H      -2.361031     -8.058913      4.095709
  H      -6.764527     -7.402231      2.618237
  H      -5.893448     -7.789917      4.100866
  H      -4.795253     -6.734126      1.455309
  H      -4.438285     -8.299369      2.233117
  H      -1.896175     -4.748442      0.758255
  H      -3.521684     -5.395374      0.511947
  H      -1.554147     -5.958499      2.797066
  H      -2.127808     -7.133029      1.581153
  C      -2.825951     -0.891517     -0.078008
  C      -2.672307     -2.349167      0.354319
  C      -3.718209     -2.780229      1.392686
  C      -5.175696     -2.892325      0.806157
  N      -6.099796     -1.923963      1.358142
  C      -6.392236     -0.692737      0.808693
  C      -6.397600     -0.450472     -0.581146
  C      -6.766737      0.802599     -1.065502
  C      -7.147279      1.842164     -0.215377
  C      -7.141731      1.606906      1.167247
  S      -7.610368      2.853892      2.341298
  C      -6.755833      0.364883      1.671984
  C      -9.519495     -6.403765      5.421130
  C      -8.436868     -6.531128      4.348250
  C      -7.295978     -5.516487      4.574556
  C      -7.836396     -4.075261      4.480379
  N      -7.707207     -3.389138      5.761180
  C      -7.803558     -2.016539      5.838775
  C      -8.413839     -1.246436      4.825175
  C      -8.500489      0.138855      4.959744
  C      -7.985947      0.801490      6.073179
  C      -7.373480      0.039636      7.082772
  S      -6.676718      0.781734      8.537880
  C      -7.283585     -1.348697      6.969120
  C      -0.837719     -4.591365      7.656692
  C      -1.700664     -3.685749      6.777591
  C      -3.144075     -4.135228      6.464784
  C      -3.868336     -4.731749      7.682411
  N      -5.264266     -5.016412      7.312251
  C      -5.993996     -5.862388      8.189692
  C      -6.184746     -7.222147      7.906486
  C      -6.948169     -8.008044      8.770788
  C      -7.505726     -7.462806      9.928015
  C      -7.315158     -6.102852     10.215904
  S      -8.008578     -5.322719     11.645559
  C      -6.568912     -5.307796      9.338809
  H      -2.035003     -0.606652     -0.787262
  H      -2.759338     -0.215854      0.789443
  H      -3.796313     -0.703795     -0.561279
  H      -1.672505     -2.491105      0.798076
  H      -2.721296     -3.003862     -0.533536
  H      -3.764869     -1.990662      2.156863
  H      -5.172987     -2.841921     -0.291750
  H      -5.550937     -3.895703      1.081286
  H      -6.080172     -1.955679      2.385086
  H      -6.137348     -1.243176     -1.282251
  H      -6.764307      0.972649     -2.142692
  H      -7.445165      2.810938     -0.615402
  H      -7.803715      3.844571      1.445281
  H      -6.729820      0.196735      2.748869
  H     -10.293732     -7.172060      5.287960
  H     -10.009905     -5.422198      5.396455
  H      -9.090473     -6.528310      6.426033
  H      -8.872591     -6.384701      3.343353
  H      -8.044087     -7.557415      4.379601
  H      -7.005219     -5.675671      5.633725
  H      -8.896582     -4.093647      4.175604
  H      -7.276694     -3.531509      3.699818
  H      -7.003433     -3.790823      6.382271
  H      -8.806753     -1.730656      3.932235
  H      -8.968470      0.723121      4.163846
  H      -8.053552      1.887567      6.153701
  H      -6.944373      2.060784      8.195550
  H      -6.798000     -1.936373      7.753396
  H      -0.718233     -5.601517      7.243649
  H      -1.255088     -4.692870      8.666546
  H       0.166558     -4.159197      7.761053
  H      -1.773356     -2.700040      7.266913
  H      -1.200079     -3.502971      5.814459
  H      -3.702057     -3.227429      6.198470
  H      -3.365147     -5.648798      8.047823
  H      -3.838822     -3.993932      8.500506
  H      -5.232940     -5.437450      6.375461
  H      -5.734423     -7.646348      7.006460
  H      -7.104181     -9.064340      8.549863
  H      -8.091433     -8.089904     10.601382
  H      -8.649567     -6.413603     12.113671
  H      -6.450357     -4.237105      9.516701
  N      -5.139159     -2.896592      4.095494
  H      -5.141749     -2.114140      4.761779
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.828499946340
  N      -3.344953     -4.008235      2.109115
  C      -2.801268     -5.080923      1.286335
  C      -2.399697     -6.240689      2.181504
  N      -3.504420     -6.558155      3.106588
  C      -4.625625     -7.245260      2.441623
  C      -5.896942     -7.090503      3.254537
  N      -6.088082     -5.709917      3.694729
  Mo     -4.436164     -4.520814      3.738945
  N      -3.288694     -4.981263      5.283427
  C      -2.466918     -6.193410      5.300275
  C      -3.047689     -7.225104      4.341562
  H      -2.438375     -6.639985      6.309313
  H      -1.418323     -5.960197      5.031449
  H      -3.924760     -7.697062      4.805845
  H      -2.316167     -8.023873      4.117490
  H      -6.734140     -7.434476      2.623659
  H      -5.871949     -7.784097      4.122662
  H      -4.767611     -6.763332      1.464184
  H      -4.399717     -8.314380      2.264231
  H      -1.899709     -4.748880      0.742906
  H      -3.517688     -5.418391      0.506917
  H      -1.538716     -5.934714      2.792638
  H      -2.105219     -7.129034      1.592017
  C      -2.836515     -0.908302     -0.113340
  C      -2.674560     -2.359939      0.326707
  C      -3.719011     -2.785346      1.366809
  C      -5.173307     -2.895537      0.772951
  N      -6.103418     -1.938379      1.334799
  C      -6.406670     -0.705625      0.794636
  C      -6.399773     -0.450267     -0.594288
  C      -6.777698      0.802783     -1.072964
  C      -7.176951      1.830050     -0.218066
  C      -7.185978      1.580911      1.164077
  S      -7.684553      2.812426      2.341419
  C      -6.795490      0.337753      1.664631
  C      -9.550956     -6.411426      5.330791
  C      -8.453705     -6.522119      4.270784
  C      -7.301969     -5.530300      4.543908
  C      -7.818252     -4.080882      4.477218
  N      -7.663994     -3.416703      5.766724
  C      -7.742387     -2.045225      5.864856
  C      -8.364990     -1.253449      4.875819
  C      -8.440600      0.128532      5.038172
  C      -7.901228      0.767266      6.154897
  C      -7.271236     -0.015187      7.135840
  S      -6.541096      0.695400      8.591265
  C      -7.193215     -1.400463      6.995091
  C      -0.871274     -4.524064      7.685919
  C      -1.752491     -3.631939      6.806562
  C      -3.183221     -4.112060      6.474778
  C      -3.901483     -4.730404      7.685470
  N      -5.286517     -5.045026      7.303357
  C      -6.022961     -5.870573      8.188857
  C      -6.283295     -7.217962      7.895592
  C      -7.061019     -7.978946      8.771155
  C      -7.560881     -7.425655      9.949825
  C      -7.296109     -6.078597     10.249306
  S      -7.908806     -5.289174     11.711352
  C      -6.540294     -5.304795      9.360543
  H      -2.050767     -0.626708     -0.826964
  H      -2.770051     -0.227213      0.748527
  H      -3.806546     -0.727475     -0.592942
  H      -1.674859     -2.494384      0.769459
  H      -2.721113     -3.020164     -0.555728
  H      -3.766035     -1.992643      2.126322
  H      -5.159531     -2.827688     -0.322901
  H      -5.542952     -3.905765      1.024766
  H      -6.085521     -1.979799      2.360995
  H      -6.123739     -1.233665     -1.298597
  H      -6.765601      0.982641     -2.149137
  H      -7.480307      2.799968     -0.613283
  H      -7.871966      3.808841      1.445566
  H      -6.788407      0.156873      2.743396
  H     -10.336558     -7.162933      5.158351
  H     -10.025961     -5.419309      5.332743
  H      -9.138822     -6.577728      6.339724
  H      -8.870715     -6.340940      3.263042
  H      -8.077353     -7.555313      4.279531
  H      -7.027959     -5.724166      5.601516
  H      -8.879365     -4.075058      4.180730
  H      -7.258495     -3.539661      3.701269
  H      -6.959091     -3.836945      6.377702
  H      -8.780137     -1.719390      3.983048
  H      -8.924735      0.727872      4.264806
  H      -7.963789      1.849718      6.259354
  H      -6.786815      1.983231      8.267168
  H      -6.695344     -2.003841      7.758820
  H      -0.715235     -5.524365      7.261108
  H      -1.296918     -4.653078      8.690772
  H       0.118754     -4.061285      7.808179
  H      -1.854093     -2.653986      7.305720
  H      -1.247750     -3.425403      5.849161
  H      -3.759108     -3.214548      6.211030
  H      -3.380079     -5.635879      8.052191
  H      -3.893639     -3.993611      8.504181
  H      -5.237305     -5.479653      6.376444
  H      -5.878706     -7.651187      6.978328
  H      -7.274455     -9.025351      8.541382
  H      -8.157198     -8.035683     10.632793
  H      -8.611171     -6.351944     12.174562
  H      -6.367696     -4.242331      9.545866
  N      -5.138030     -2.889178      4.069909
  H      -5.127611     -2.095015      4.724930
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.829963419030
  N      -3.355138     -4.011633      2.091664
  C      -2.802024     -5.084945      1.276936
  C      -2.389495     -6.233470      2.181839
  N      -3.491124     -6.552825      3.111101
  C      -4.605071     -7.257713      2.451915
  C      -5.882877     -7.100978      3.255265
  N      -6.091423     -5.713385      3.671603
  Mo     -4.444660     -4.522062      3.722511
  N      -3.309639     -4.959286      5.283992
  C      -2.464367     -6.155670      5.305164
  C      -3.027766     -7.202711      4.352376
  H      -2.425017     -6.596693      6.316197
  H      -1.421263     -5.901983      5.034038
  H      -3.898805     -7.683508      4.818696
  H      -2.284718     -7.992175      4.134673
  H      -6.712099     -7.462886      2.623094
  H      -5.860529     -7.778669      4.136867
  H      -4.745996     -6.790925      1.467230
  H      -4.371036     -8.327732      2.289869
  H      -1.904366     -4.747439      0.730377
  H      -3.514643     -5.436987      0.500174
  H      -1.530884     -5.913598      2.789206
  H      -2.088241     -7.125058      1.600727
  C      -2.815275     -0.915502     -0.131662
  C      -2.663077     -2.370166      0.310763
  C      -3.717968     -2.789895      1.344470
  C      -5.167400     -2.896630      0.735588
  N      -6.104034     -1.951075      1.307552
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  C      -6.393595     -0.442758     -0.607272
  C      -6.778621      0.811339     -1.077737
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  C      -7.223613      1.556206      1.164874
  S      -7.750056      2.768940      2.348502
  C      -6.827375      0.311667      1.657017
  C      -9.573563     -6.425412      5.263667
  C      -8.469158     -6.516742      4.207499
  C      -7.311853     -5.545009      4.515679
  C      -7.818121     -4.091037      4.481920
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  C      -8.326892     -1.264050      4.919836
  C      -8.382296      0.117896      5.098510
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  C      -7.171203     -0.063884      7.170339
  S      -6.403990      0.621049      8.619102
  C      -7.111152     -1.448328      7.012182
  C      -0.912472     -4.443701      7.704267
  C      -1.819068     -3.572751      6.823049
  C      -3.235615     -4.090994      6.477167
  C      -3.945567     -4.727968      7.682975
  N      -5.316616     -5.084397      7.290073
  C      -6.055555     -5.887358      8.188848
  C      -6.378132     -7.221573      7.893408
  C      -7.158184     -7.958022      8.786293
  C      -7.598163     -7.398186      9.984069
  C      -7.270814     -6.064904     10.285611
  S      -7.797396     -5.266742     11.776445
  C      -6.515551     -5.311747      9.380919
  H      -2.022826     -0.637365     -0.841578
  H      -2.749372     -0.235310      0.730986
  H      -3.782898     -0.727489     -0.619245
  H      -1.665288     -2.508278      0.761740
  H      -2.706450     -3.031067     -0.571081
  H      -3.767455     -1.995097      2.101354
  H      -5.143292     -2.805301     -0.358315
  H      -5.534626     -3.913819      0.960982
  H      -6.089183     -2.005412      2.333548
  H      -6.100185     -1.215248     -1.316662
  H      -6.754239      1.004962     -2.153193
  H      -7.507760      2.794441     -0.602951
  H      -7.937238      3.771688      1.457171
  H      -6.833402      0.116786      2.733094
  H     -10.363990     -7.163710      5.065003
  H     -10.042159     -5.430111      5.291690
  H      -9.169366     -6.624295      6.269358
  H      -8.874972     -6.305235      3.202281
  H      -8.102780     -7.552971      4.192549
  H      -7.044733     -5.771097      5.566739
  H      -8.885520     -4.071227      4.207035
  H      -7.268877     -3.544767      3.699581
  H      -6.919669     -3.878819      6.365868
  H      -8.765743     -1.714729      4.030366
  H      -8.876363      0.732743      4.341668
  H      -7.862378      1.820209      6.329731
  H      -6.644720      1.911926      8.324212
  H      -6.603612     -2.066034      7.758054
  H      -0.716525     -5.433766      7.271315
  H      -1.341608     -4.599358      8.706677
  H       0.061204     -3.945510      7.840007
  H      -1.952768     -2.602094      7.328056
  H      -1.314364     -3.343615      5.868853
  H      -3.832280     -3.207505      6.210730
  H      -3.399985     -5.616247      8.054420
  H      -3.965447     -3.989889      8.499590
  H      -5.245291     -5.533721      6.373793
  H      -6.019859     -7.665539      6.962029
  H      -7.418994     -8.993333      8.554623
  H      -8.193745     -7.990408     10.680675
  H      -8.515770     -6.307563     12.256594
  H      -6.296576     -4.258497      9.569896
  N      -5.148051     -2.887723      4.041351
  H      -5.125964     -2.082811      4.685219
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.831480075968
  N      -3.362111     -4.017892      2.076551
  C      -2.800448     -5.093025      1.269730
  C      -2.378208     -6.229882      2.184760
  N      -3.476699     -6.548774      3.118194
  C      -4.584440     -7.270748      2.467599
  C      -5.867311     -7.111101      3.263281
  N      -6.092283     -5.717136      3.656000
  Mo     -4.448882     -4.523874      3.708456
  N      -3.323936     -4.937958      5.282337
  C      -2.456724     -6.118433      5.310573
  C      -3.006937     -7.181272      4.366438
  H      -2.405441     -6.551798      6.324593
  H      -1.419765     -5.846017      5.034970
  H      -3.872612     -7.666586      4.838042
  H      -2.255432     -7.964236      4.155495
  H      -6.688593     -7.490039      2.630423
  H      -5.847369     -7.773959      4.156946
  H      -4.723800     -6.821241      1.474882
  H      -4.344091     -8.342194      2.323248
  H      -1.907263     -4.751471      0.719088
  H      -3.510386     -5.458252      0.496459
  H      -1.522162     -5.896560      2.788381
  H      -2.071106     -7.125545      1.613015
  C      -2.811548     -0.926385     -0.145495
  C      -2.653218     -2.378985      0.298728
  C      -3.715493     -2.798003      1.324702
  C      -5.156548     -2.903358      0.697549
  N      -6.102257     -1.971741      1.280139
  C      -6.422456     -0.732152      0.770425
  C      -6.387393     -0.435485     -0.611301
  C      -6.783318      0.820465     -1.066289
  C      -7.227123      1.811602     -0.191072
  C      -7.263642      1.521530      1.183370
  S      -7.816542      2.709554      2.379697
  C      -6.858898      0.274290      1.659551
  C      -9.597839     -6.443499      5.187947
  C      -8.484152     -6.507573      4.138721
  C      -7.322063     -5.557688      4.489022
  C      -7.816858     -4.100097      4.485407
  N      -7.600698     -3.468811      5.778606
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  C      -8.292653     -1.271646      4.965335
  C      -8.325866      0.109138      5.161929
  C      -7.721347      0.709973      6.265963
  C      -7.066094     -0.110492      7.198410
  S      -6.255912      0.548076      8.634568
  C      -7.028425     -1.493928      7.024111
  C      -0.958468     -4.364283      7.713596
  C      -1.877693     -3.513359      6.828957
  C      -3.278414     -4.065744      6.472873
  C      -3.976220     -4.715348      7.678793
  N      -5.330357     -5.123514      7.280124
  C      -6.074364     -5.900484      8.191768
  C      -6.455557     -7.219120      7.894870
  C      -7.249979     -7.928659      8.796628
  C      -7.647909     -7.361798     10.005358
  C      -7.260317     -6.045565     10.308738
  S      -7.724818     -5.236484     11.816627
  C      -6.490310     -5.315883      9.397323
  H      -2.019635     -0.646332     -0.854340
  H      -2.752095     -0.245016      0.716493
  H      -3.777331     -0.743501     -0.635812
  H      -1.658701     -2.510033      0.756461
  H      -2.686956     -3.041980     -0.581993
  H      -3.772019     -2.000215      2.078330
  H      -5.123653     -2.784269     -0.393256
  H      -5.522398     -3.924817      0.896155
  H      -6.092778     -2.042451      2.306358
  H      -6.076230     -1.193619     -1.329254
  H      -6.750557      1.032462     -2.138589
  H      -7.542752      2.785492     -0.566463
  H      -8.010064      3.721144      1.499580
  H      -6.876159      0.060354      2.730283
  H     -10.390981     -7.168770      4.956724
  H     -10.061293     -5.447565      5.245981
  H      -9.203082     -6.680219      6.189543
  H      -8.875648     -6.261097      3.136463
  H      -8.127627     -7.546083      4.096274
  H      -7.064144     -5.816723      5.534110
  H      -8.887966     -4.067931      4.228894
  H      -7.277121     -3.551060      3.699224
  H      -6.880982     -3.915644      6.355619
  H      -8.760430     -1.706431      4.083722
  H      -8.832623      0.739000      4.428009
  H      -7.755044      1.792045      6.398011
  H      -6.464693      1.849575      8.348143
  H      -6.511523     -2.127188      7.749733
  H      -0.728133     -5.344860      7.275055
  H      -1.395434     -4.539355      8.708319
  H      -0.002664     -3.839920      7.866955
  H      -2.039845     -2.548525      7.336724
  H      -1.371802     -3.269896      5.879732
  H      -3.892546     -3.197019      6.200048
  H      -3.401736     -5.580796      8.059388
  H      -4.025950     -3.972673      8.489600
  H      -5.237297     -5.591645      6.375221
  H      -6.132349     -7.676128      6.956947
  H      -7.554738     -8.950505      8.562368
  H      -8.255599     -7.932995     10.708314
  H      -8.481053     -6.246961     12.302571
  H      -6.229006     -4.273826      9.592035
  N      -5.157700     -2.888169      4.009575
  H      -5.123927     -2.072510      4.640651
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.832971027770
  N      -3.372415     -4.021118      2.068654
  C      -2.797869     -5.097938      1.272483
  C      -2.368853     -6.221188      2.199913
  N      -3.467723     -6.538445      3.132785
  C      -4.565799     -7.278992      2.488015
  C      -5.855464     -7.118468      3.272363
  N      -6.099882     -5.720733      3.643416
  Mo     -4.462388     -4.520469      3.697323
  N      -3.348477     -4.908715      5.282624
  C      -2.458828     -6.071704      5.323732
  C      -2.994601     -7.152039      4.390241
  H      -2.397478     -6.494864      6.341666
  H      -1.427683     -5.782293      5.044556
  H      -3.856233     -7.639691      4.866957
  H      -2.234810     -7.929532      4.189583
  H      -6.666079     -7.514884      2.637253
  H      -5.837900     -7.767979      4.176163
  H      -4.700070     -6.848075      1.486460
  H      -4.317630     -8.351444      2.363675
  H      -1.907305     -4.752542      0.720755
  H      -3.502645     -5.475923      0.500367
  H      -1.518332     -5.873624      2.803145
  H      -2.052679     -7.121063      1.639859
  C      -2.789733     -0.934993     -0.152521
  C      -2.638442     -2.389767      0.294683
  C      -3.717249     -2.805893      1.307521
  C      -5.148008     -2.912927      0.657746
  N      -6.108464     -1.996992      1.245568
  C      -6.437746     -0.754474      0.751282
  C      -6.391194     -0.435308     -0.625152
  C      -6.798898      0.821691     -1.066665
  C      -7.261945      1.794872     -0.182298
  C      -7.309654      1.483610      1.186544
  S      -7.886841      2.649321      2.393507
  C      -6.898262      0.233140      1.649742
  C      -9.628794     -6.469881      5.112246
  C      -8.504540     -6.502587      4.073791
  C      -7.338856     -5.574021      4.466704
  C      -7.823167     -4.113821      4.497859
  N      -7.569311     -3.502723      5.793723
  C      -7.583647     -2.135009      5.940685
  C      -8.237382     -1.279906      5.029261
  C      -8.231072      0.098501      5.245811
  C      -7.579430      0.670381      6.337797
  C      -6.915633     -0.177643      7.238140
  S      -6.046914      0.441516      8.656024
  C      -6.916469     -1.558756      7.044378
  C      -1.011017     -4.257201      7.709248
  C      -1.950017     -3.432790      6.822363
  C      -3.333248     -4.026339      6.464855
  C      -4.014599     -4.685602      7.673618
  N      -5.345234     -5.156178      7.271373
  C      -6.095843     -5.910164      8.190733
  C      -6.523437     -7.213512      7.888373
  C      -7.333251     -7.903507      8.791114
  C      -7.703247     -7.335367     10.008106
  C      -7.267330     -6.036688     10.317296
  S      -7.686034     -5.224419     11.837548
  C      -6.480577     -5.324351      9.407022
  H      -1.989107     -0.655313     -0.854512
  H      -2.738294     -0.254456      0.710734
  H      -3.751920     -0.749362     -0.654083
  H      -1.648967     -2.520358      0.766171
  H      -2.660495     -3.053460     -0.586316
  H      -3.785264     -2.003611      2.055568
  H      -5.105574     -2.766516     -0.429088
  H      -5.514353     -3.937713      0.832496
  H      -6.106848     -2.082085      2.271499
  H      -6.064842     -1.180021     -1.349754
  H      -6.762092      1.049677     -2.134646
  H      -7.585365      2.770385     -0.547398
  H      -8.102519      3.664060      1.526486
  H      -6.931669     -0.000249      2.718482
  H     -10.422170     -7.182828      4.846830
  H     -10.088768     -5.476720      5.200367
  H      -9.244692     -6.744260      6.107396
  H      -8.880744     -6.220524      3.076071
  H      -8.156852     -7.541298      4.002705
  H      -7.088758     -5.866399      5.505424
  H      -8.899353     -4.069048      4.267232
  H      -7.297238     -3.558693      3.704612
  H      -6.841964     -3.965977      6.349620
  H      -8.743894     -1.690921      4.157801
  H      -8.746011      0.750883      4.539301
  H      -7.584782      1.750854      6.485918
  H      -6.211273      1.755936      8.378889
  H      -6.392320     -2.215155      7.743053
  H      -0.748362     -5.228512      7.268543
  H      -1.448865     -4.447795      8.700565
  H      -0.072615     -3.705900      7.871269
  H      -2.142658     -2.472927      7.328523
  H      -1.448352     -3.177567      5.874531
  H      -3.968488     -3.176204      6.181199
  H      -3.407238     -5.520893      8.069374
  H      -4.100647     -3.935616      8.473688
  H      -5.226660     -5.645132      6.378792
  H      -6.223644     -7.679712      6.947443
  H      -7.671241     -8.912579      8.549934
  H      -8.323712     -7.890124     10.711569
  H      -8.480994     -6.207011     12.320374
  H      -6.184639     -4.294672      9.614298
  N      -5.181328     -2.884468      3.972391
  H      -5.139291     -2.058267      4.587877
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.834309474826
  N      -3.380893     -4.027437      2.063772
  C      -2.797760     -5.107880      1.278441
  C      -2.363767     -6.218323      2.217737
  N      -3.462334     -6.530216      3.151621
  C      -4.553680     -7.286333      2.514277
  C      -5.848816     -7.120898      3.288509
  N      -6.108365     -5.720348      3.638842
  Mo     -4.476193     -4.516145      3.691381
  N      -3.367717     -4.882696      5.284728
  C      -2.459523     -6.030894      5.336023
  C      -2.985758     -7.126881      4.416361
  H      -2.388012     -6.442871      6.357613
  H      -1.433369     -5.730759      5.049609
  H      -3.844325     -7.614375      4.899432
  H      -2.220242     -7.901373      4.225375
  H      -6.650588     -7.532625      2.653299
  H      -5.833282     -7.756667      4.201639
  H      -4.683368     -6.873053      1.504659
  H      -4.300389     -8.359463      2.409610
  H      -1.908782     -4.762567      0.724730
  H      -3.500021     -5.495423      0.508995
  H      -1.516356     -5.859792      2.818868
  H      -2.041940     -7.122559      1.668618
  C      -2.778668     -0.947164     -0.155838
  C      -2.627127     -2.400094      0.293063
  C      -3.716839     -2.815111      1.293660
  C      -5.137031     -2.920649      0.622509
  N      -6.110346     -2.022264      1.216620
  C      -6.444335     -0.775546      0.737326
  C      -6.383462     -0.434084     -0.633152
  C      -6.802339      0.823843     -1.060221
  C      -7.290143      1.778714     -0.166494
  C      -7.350046      1.447479      1.195915
  S      -7.951688      2.592283      2.412900
  C      -6.928462      0.195059      1.644442
  C      -9.657270     -6.486349      5.046742
  C      -8.523713     -6.485909      4.017641
  C      -7.355342     -5.579971      4.452611
  C      -7.833610     -4.120644      4.513861
  N      -7.548590     -3.524274      5.809470
  C      -7.539342     -2.156874      5.966033
  C      -8.204363     -1.284359      5.078576
  C      -8.168092      0.092451      5.302999
  C      -7.477097      0.646287      6.380432
  C      -6.802368     -0.218997      7.257108
  S      -5.883227      0.374482      8.653987
  C      -6.831598     -1.598778      7.054151
  C      -1.043728     -4.170318      7.695457
  C      -2.003937     -3.367289      6.814315
  C      -3.372518     -3.994241      6.461593
  C      -4.037153     -4.663392      7.672758
  N      -5.342509     -5.191556      7.269831
  C      -6.103527     -5.926068      8.192256
  C      -6.577457     -7.210469      7.876868
  C      -7.403734     -7.885976      8.775261
  C      -7.748745     -7.322691     10.002852
  C      -7.267656     -6.044260     10.324768
  S      -7.647045     -5.239323     11.859238
  C      -6.461449     -5.346233      9.420021
  H      -1.977255     -0.667204     -0.854253
  H      -2.733423     -0.265395      0.706513
  H      -3.737839     -0.765713     -0.660177
  H      -1.643404     -2.526662      0.773908
  H      -2.638215     -3.064650     -0.587626
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  H      -5.082782     -2.746347     -0.459950
  H      -5.505624     -3.948920      0.772306
  H      -6.115523     -2.123052      2.240747
  H      -6.037587     -1.163744     -1.366057
  H      -6.756069      1.068005     -2.124159
  H      -7.621659      2.755068     -0.520774
  H      -8.172406      3.615059      1.555897
  H      -6.970190     -0.052613      2.707313
  H     -10.451365     -7.183157      4.745535
  H     -10.114161     -5.495137      5.172041
  H      -9.281994     -6.803537      6.032526
  H      -8.887730     -6.164769      3.026711
  H      -8.182127     -7.524263      3.912227
  H      -7.115314     -5.902523      5.485033
  H      -8.915743     -4.071433      4.310115
  H      -7.324041     -3.553611      3.714113
  H      -6.814302     -4.000610      6.346705
  H      -8.743521     -1.680384      4.219380
  H      -8.692146      0.759060      4.615566
  H      -7.460631      1.726060      6.535599
  H      -6.026553      1.694862      8.386766
  H      -6.298304     -2.269034      7.732274
  H      -0.757731     -5.131455      7.248774
  H      -1.476027     -4.375577      8.685929
  H      -0.119185     -3.598155      7.859746
  H      -2.220010     -2.413129      7.322045
  H      -1.511505     -3.100880      5.865426
  H      -4.025116     -3.159526      6.174049
  H      -3.401769     -5.469734      8.083358
  H      -4.156470     -3.907634      8.462481
  H      -5.204622     -5.698865      6.389612
  H      -6.297973     -7.677582      6.930403
  H      -7.773989     -8.880431      8.521374
  H      -8.383087     -7.865258     10.703365
  H      -8.469513     -6.200675     12.334886
  H      -6.131444     -4.331089      9.644859
  N      -5.193107     -2.876089      3.938943
  H      -5.135719     -2.038679      4.537088
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.835563679553
  N      -3.393908     -4.035625      2.057329
  C      -2.804153     -5.120476      1.283253
  C      -2.363993     -6.217804      2.234656
  N      -3.460602     -6.523676      3.172529
  C      -4.546190     -7.295561      2.543999
  C      -5.845647     -7.125953      3.309165
  N      -6.118670     -5.723271      3.639094
  Mo     -4.493291     -4.511712      3.687314
  N      -3.385904     -4.855519      5.286924
  C      -2.460338     -5.989556      5.346481
  C      -2.978684     -7.102261      4.443664
  H      -2.377314     -6.388161      6.372223
  H      -1.439603     -5.681397      5.049077
  H      -3.833655     -7.589058      4.934430
  H      -2.207893     -7.874021      4.262192
  H      -6.639512     -7.553436      2.675178
  H      -5.830586     -7.748399      4.231176
  H      -4.673784     -6.898687      1.527461
  H      -4.286977     -8.368628      2.457422
  H      -1.916576     -4.776536      0.726532
  H      -3.504973     -5.518018      0.517819
  H      -1.517926     -5.848326      2.830979
  H      -2.037734     -7.126577      1.695979
  C      -2.754488     -0.961733     -0.161865
  C      -2.617994     -2.416824      0.289653
  C      -3.721609     -2.826513      1.277559
  C      -5.133412     -2.929502      0.589815
  N      -6.119055     -2.046524      1.188863
  C      -6.455675     -0.795934      0.721780
  C      -6.380928     -0.433247     -0.642670
  C      -6.799643      0.829309     -1.057291
  C      -7.299497      1.770048     -0.157591
  C      -7.374912      1.417909      1.199547
  S      -7.992416      2.544163      2.425138
  C      -6.955027      0.160023      1.636040
  C      -9.690475     -6.496964      4.979866
  C      -8.545145     -6.468501      3.965246
  C      -7.373206     -5.585613      4.442036
  C      -7.838023     -4.124626      4.531957
  N      -7.526856     -3.544241      5.830656
  C      -7.496902     -2.177903      5.996157
  C      -8.172782     -1.293264      5.128609
  C      -8.116213      0.080601      5.358418
  C      -7.395479      0.620981      6.424054
  C      -6.711088     -0.255760      7.282517
  S      -5.754097      0.317843      8.663750
  C      -6.760670     -1.633586      7.073407
  C      -1.063725     -4.074523      7.676918
  C      -2.052623     -3.297639      6.803566
  C      -3.406090     -3.961865      6.460281
  C      -4.051605     -4.644230      7.675025
  N      -5.332666     -5.224948      7.271942
  C      -6.103692     -5.944116      8.195072
  C      -6.626969     -7.205138      7.860463
  C      -7.469809     -7.868820      8.751674
  C      -7.786954     -7.316325      9.992558
  C      -7.257839     -6.061988     10.333371
  S      -7.599690     -5.273122     11.883714
  C      -6.431527     -5.376411      9.436300
  H      -1.943748     -0.686190     -0.852164
  H      -2.712529     -0.280021      0.700909
  H      -3.709315     -0.774022     -0.675582
  H      -1.640268     -2.549047      0.783159
  H      -2.621516     -3.081064     -0.591345
  H      -3.805467     -2.017058      2.016505
  H      -5.067466     -2.732005     -0.487704
  H      -5.501988     -3.961433      0.715585
  H      -6.130335     -2.159145      2.211946
  H      -6.024730     -1.149154     -1.382134
  H      -6.742486      1.089042     -2.116982
  H      -7.629636      2.750261     -0.503042
  H      -8.234185      3.569594      1.582020
  H      -7.010046     -0.103292      2.696007
  H     -10.485492     -7.176916      4.644737
  H     -10.142725     -5.508865      5.136259
  H      -9.328393     -6.851671      5.956857
  H      -8.895131     -6.111550      2.980960
  H      -8.210689     -7.505488      3.828547
  H      -7.149007     -5.937515      5.470589
  H      -8.922477     -4.066471      4.349318
  H      -7.340355     -3.549948      3.732072
  H      -6.790052     -4.034372      6.352993
  H      -8.737140     -1.678888      4.280345
  H      -8.650083      0.755178      4.686861
  H      -7.364133      1.698887      6.584690
  H      -5.880683      1.641399      8.399531
  H      -6.221549     -2.313436      7.738340
  H      -0.753709     -5.025518      7.224938
  H      -1.483631     -4.295142      8.668507
  H      -0.154754     -3.477059      7.837316
  H      -2.291483     -2.349089      7.312374
  H      -1.575245     -3.018763      5.850921
  H      -4.078945     -3.144071      6.171452
  H      -3.390500     -5.423684      8.098340
  H      -4.201422     -3.885121      8.456721
  H      -5.180274     -5.746983      6.403840
  H      -6.370953     -7.663877      6.903193
  H      -7.875768     -8.845303      8.480954
  H      -8.436036     -7.849750     10.687795
  H      -8.460380     -6.209922     12.343819
  H      -6.064590     -4.378787      9.681210
  N      -5.205757     -2.866180      3.906005
  H      -5.129726     -2.015981      4.483167
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.836769579154
  N      -3.407515     -4.034720      2.059610
  C      -2.812175     -5.123986      1.296367
  C      -2.367729     -6.209868      2.258577
  N      -3.463399     -6.511242      3.199535
  C      -4.541935     -7.298947      2.577707
  C      -5.846328     -7.127718      3.333098
  N      -6.132196     -5.723820      3.644876
  Mo     -4.515068     -4.501253      3.690103
  N      -3.409677     -4.824267      5.296188
  C      -2.467615     -5.943916      5.363784
  C      -2.977121     -7.072222      4.476351
  H      -2.374744     -6.329509      6.393424
  H      -1.451978     -5.628576      5.056691
  H      -3.829178     -7.558410      4.972916
  H      -2.201404     -7.841044      4.304456
  H      -6.631614     -7.570791      2.698880
  H      -5.832158     -7.739293      4.262606
  H      -4.666671     -6.917268      1.554997
  H      -4.275359     -8.371400      2.508092
  H      -1.924705     -4.782128      0.737876
  H      -3.511341     -5.530441      0.534129
  H      -1.523042     -5.830692      2.850716
  H      -2.036868     -7.122355      1.729073
  C      -2.740834     -0.975731     -0.168966
  C      -2.611634     -2.426801      0.291362
  C      -3.727686     -2.830266      1.267667
  C      -5.130368     -2.933954      0.564859
  N      -6.130204     -2.064725      1.163723
  C      -6.467164     -0.811520      0.703139
  C      -6.380950     -0.436189     -0.656686
  C      -6.803195      0.827618     -1.062495
  C      -7.316870      1.758583     -0.159370
  C      -7.403069      1.394196      1.193279
  S      -8.036352      2.507481      2.424760
  C      -6.981401      0.134467      1.621382
  C      -9.724082     -6.507667      4.923572
  C      -8.567927     -6.451541      3.923626
  C      -7.393728     -5.589987      4.437223
  C      -7.846043     -4.128270      4.554746
  N      -7.502697     -3.562406      5.853436
  C      -7.445275     -2.197287      6.022228
  C      -8.130323     -1.299790      5.173693
  C      -8.042995      0.073145      5.398765
  C      -7.283162      0.600800      6.443346
  C      -6.591386     -0.288176      7.284326
  S      -5.582798      0.267338      8.636267
  C      -6.672082     -1.665681      7.079046
  C      -1.090823     -3.974446      7.660747
  C      -2.115199     -3.224789      6.802313
  C      -3.450042     -3.928675      6.468525
  C      -4.074183     -4.628627      7.685540
  N      -5.324281     -5.266649      7.278885
  C      -6.103058     -5.977165      8.198454
  C      -6.662779     -7.217596      7.842008
  C      -7.519493     -7.876201      8.722163
  C      -7.818856     -7.338385      9.974851
  C      -7.254386     -6.105774     10.337168
  S      -7.571769     -5.338044     11.901531
  C      -6.409787     -5.426540      9.451574
  H      -1.923825     -0.705593     -0.853419
  H      -2.705440     -0.289269      0.689970
  H      -3.691003     -0.790760     -0.689943
  H      -1.640998     -2.558428      0.797774
  H      -2.603801     -3.094102     -0.586883
  H      -3.819582     -2.016796      2.000775
  H      -5.054122     -2.717366     -0.508097
  H      -5.496122     -3.970332      0.668207
  H      -6.146769     -2.181595      2.186644
  H      -6.013817     -1.141789     -1.400739
  H      -6.738376      1.095987     -2.118188
  H      -7.649477      2.739695     -0.498593
  H      -8.261895      3.544254      1.581373
  H      -7.046126     -0.137424      2.679193
  H     -10.519945     -7.170346      4.555831
  H     -10.172427     -5.523465      5.110903
  H      -9.375466     -6.899509      5.890730
  H      -8.906505     -6.062069      2.948266
  H      -8.238461     -7.484511      3.756292
  H      -7.186443     -5.965979      5.460814
  H      -8.933589     -4.062076      4.398642
  H      -7.364519     -3.547550      3.751640
  H      -6.764770     -4.068229      6.358318
  H      -8.725146     -1.675869      4.342122
  H      -8.582947      0.757300      4.739319
  H      -7.226265      1.678931      6.600051
  H      -5.696443      1.591748      8.377664
  H      -6.127121     -2.354337      7.730407
  H      -0.755768     -4.911704      7.198768
  H      -1.491990     -4.215256      8.655476
  H      -0.199136     -3.349659      7.814037
  H      -2.379030     -2.285778      7.315714
  H      -1.657638     -2.928571      5.845031
  H      -4.148384     -3.131177      6.181055
  H      -3.385324     -5.376108      8.122977
  H      -4.262455     -3.869619      8.458901
  H      -5.153219     -5.797702      6.421241
  H      -6.421957     -7.661838      6.873760
  H      -7.951481     -8.836464      8.433160
  H      -8.480050     -7.868249     10.661680
  H      -8.456555     -6.260451     12.344629
  H      -6.013731     -4.446066      9.718916
  N      -5.224777     -2.851372      3.878714
  H      -5.131897     -1.987446      4.431367
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.837835016129
  N      -3.426281     -4.032052      2.061392
  C      -2.829550     -5.126423      1.307159
  C      -2.380493     -6.202673      2.277987
  N      -3.473390     -6.500138      3.224039
  C      -4.545987     -7.302981      2.610676
  C      -5.853373     -7.130486      3.361225
  N      -6.149809     -5.724676      3.653391
  Mo     -4.541681     -4.490359      3.693795
  N      -3.437917     -4.795155      5.305564
  C      -2.480084     -5.900790      5.378269
  C      -2.980767     -7.044160      4.504732
  H      -2.376763     -6.274185      6.411321
  H      -1.470087     -5.577734      5.061098
  H      -3.828646     -7.532100      5.006649
  H      -2.199679     -7.808790      4.340103
  H      -6.632647     -7.590354      2.730363
  H      -5.837471     -7.729545      4.299559
  H      -4.671202     -6.935334      1.582955
  H      -4.271622     -8.374357      2.555930
  H      -1.942468     -4.787886      0.745820
  H      -3.528438     -5.541300      0.549161
  H      -1.535324     -5.815410      2.864090
  H      -2.047372     -7.118596      1.755723
  C      -2.733390     -0.984563     -0.172759
  C      -2.612252     -2.433363      0.292589
  C      -3.737682     -2.831084      1.258751
  C      -5.131845     -2.935036      0.542995
  N      -6.142083     -2.074667      1.139079
  C      -6.470865     -0.818125      0.678068
  C      -6.367824     -0.436517     -0.679924
  C      -6.778466      0.831883     -1.085387
  C      -7.297928      1.760644     -0.184312
  C      -7.399416      1.389694      1.166627
  S      -8.034086      2.500603      2.397006
  C      -6.988632      0.126182      1.594146
  C      -9.749911     -6.514368      4.896973
  C      -8.592556     -6.430782      3.898241
  C      -7.413722     -5.592218      4.439634
  C      -7.854109     -4.130045      4.581142
  N      -7.476770     -3.574832      5.874869
  C      -7.396156     -2.210797      6.042979
  C      -8.093097     -1.305972      5.211296
  C      -7.982710      0.065990      5.429500
  C      -7.188676      0.586292      6.452581
  C      -6.486584     -0.308596      7.276594
  S      -5.433383      0.235981      8.599846
  C      -6.590940     -1.685347      7.077844
  C      -1.125165     -3.867956      7.643324
  C      -2.189890     -3.151381      6.802833
  C      -3.501406     -3.901455      6.479270
  C      -4.098168     -4.623301      7.699679
  N      -5.317017     -5.316178      7.290643
  C      -6.096854     -6.026491      8.207326
  C      -6.676642     -7.252944      7.831679
  C      -7.539993     -7.912868      8.701832
  C      -7.829431     -7.390669      9.964280
  C      -7.245074     -6.174234     10.346479
  S      -7.548800     -5.428698     11.923727
  C      -6.389542     -5.494395      9.471325
  H      -1.912010     -0.719620     -0.852056
  H      -2.701337     -0.294310      0.683433
  H      -3.679208     -0.800006     -0.699169
  H      -1.648349     -2.567233      0.809746
  H      -2.596680     -3.102477     -0.583981
  H      -3.835480     -2.014135      1.987436
  H      -5.045914     -2.704220     -0.526496
  H      -5.492177     -3.975767      0.625020
  H      -6.161478     -2.190075      2.162141
  H      -5.994357     -1.137801     -1.424505
  H      -6.696532      1.105929     -2.140686
  H      -7.619813      2.745874     -0.523616
  H      -8.298175      3.525410      1.561081
  H      -7.062028     -0.148167      2.650129
  H     -10.551061     -7.156358      4.502727
  H     -10.192539     -5.531570      5.123914
  H      -9.405555     -6.948794      5.851289
  H      -8.929965     -6.006417      2.935508
  H      -8.267377     -7.460004      3.693669
  H      -7.219617     -5.988200      5.456974
  H      -8.945492     -4.058553      4.454840
  H      -7.392073     -3.544109      3.771128
  H      -6.738606     -4.095732      6.362635
  H      -8.715307     -1.677550      4.398017
  H      -8.532418      0.753696      4.783206
  H      -7.113202      1.663177      6.604933
  H      -5.542925      1.558329      8.348085
  H      -6.039311     -2.376649      7.719450
  H      -0.761772     -4.789077      7.170065
  H      -1.502079     -4.131567      8.642338
  H      -0.255089     -3.210202      7.786943
  H      -2.481104     -2.224229      7.322545
  H      -1.756905     -2.834320      5.840261
  H      -4.232321     -3.129795      6.196301
  H      -3.380392     -5.336691      8.148634
  H      -4.324595     -3.868236      8.466415
  H      -5.128361     -5.849092      6.439246
  H      -6.443300     -7.679637      6.853646
  H      -7.986631     -8.861052      8.397677
  H      -8.497030     -7.922310     10.642949
  H      -8.446530     -6.344886     12.350908
  H      -5.975509     -4.527249      9.758527
  N      -5.244925     -2.834622      3.855338
  H      -5.133850     -1.956667      4.382819
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.838738988588
  N      -3.443884     -4.032602      2.059213
  C      -2.849732     -5.133829      1.312908
  C      -2.396891     -6.202013      2.290868
  N      -3.485449     -6.494039      3.243705
  C      -4.554180     -7.311265      2.642541
  C      -5.861538     -7.136655      3.393860
  N      -6.166587     -5.728578      3.663997
  Mo     -4.567225     -4.480955      3.694230
  N      -3.464171     -4.770263      5.308953
  C      -2.490916     -5.861957      5.386046
  C      -2.984264     -7.021144      4.527606
  H      -2.374978     -6.222205      6.422595
  H      -1.487543     -5.531146      5.056458
  H      -3.826800     -7.511449      5.036467
  H      -2.197859     -7.781617      4.368795
  H      -6.637212     -7.614378      2.771286
  H      -5.840630     -7.720198      4.342221
  H      -4.684047     -6.957691      1.610415
  H      -4.272496     -8.381378      2.601742
  H      -1.963154     -4.800768      0.747614
  H      -3.549816     -5.556212      0.559977
  H      -1.549426     -5.808707      2.869498
  H      -2.064572     -7.121955      1.774746
  C      -2.697693     -0.989761     -0.169846
  C      -2.601266     -2.443449      0.296508
  C      -3.743145     -2.833624      1.247334
  C      -5.127990     -2.936157      0.515648
  N      -6.150292     -2.086174      1.105906
  C      -6.474782     -0.826411      0.650459
  C      -6.359404     -0.436206     -0.701967
  C      -6.764071      0.836278     -1.099137
  C      -7.291376      1.759223     -0.195728
  C      -7.408662      1.377367      1.150853
  S      -8.054119      2.477260      2.387836
  C      -7.002597      0.110837      1.569752
  C      -9.774494     -6.506390      4.877596
  C      -8.617380     -6.408006      3.881937
  C      -7.432462     -5.592031      4.443154
  C      -7.861286     -4.128742      4.603425
  N      -7.455247     -3.582641      5.893318
  C      -7.353174     -2.220384      6.062885
  C      -8.048586     -1.308606      5.235577
  C      -7.917423      0.061511      5.446772
  C      -7.104454      0.573971      6.460927
  C      -6.409081     -0.327107      7.284463
  S      -5.333888      0.205517      8.598297
  C      -6.535380     -1.702064      7.092995
  C      -1.168838     -3.751830      7.612489
  C      -2.273362     -3.074802      6.793110
  C      -3.554052     -3.878406      6.482281
  C      -4.115927     -4.621327      7.708655
  N      -5.304269     -5.366287      7.302292
  C      -6.081805     -6.077620      8.218982
  C      -6.679530     -7.291927      7.826172
  C      -7.551586     -7.951841      8.686461
  C      -7.833380     -7.443498      9.956711
  C      -7.228102     -6.243511     10.358007
  S      -7.521299     -5.518486     11.946023
  C      -6.360468     -5.563216      9.493244
  H      -1.862217     -0.732653     -0.836931
  H      -2.667923     -0.299753      0.687651
  H      -3.636293     -0.792099     -0.711289
  H      -1.646171     -2.590229      0.830588
  H      -2.579032     -3.111487     -0.581238
  H      -3.846179     -2.014423      1.973307
  H      -5.029481     -2.694069     -0.550367
  H      -5.481505     -3.979836      0.576592
  H      -6.172756     -2.200084      2.129607
  H      -5.979555     -1.130890     -1.450235
  H      -6.669611      1.117482     -2.150522
  H      -7.607581      2.747868     -0.528797
  H      -8.275031      3.522108      1.548674
  H      -7.084536     -0.169508      2.622361
  H     -10.581546     -7.130492      4.470359
  H     -10.209041     -5.527871      5.126571
  H      -9.435341     -6.964826      5.819821
  H      -8.953871     -5.958224      2.931356
  H      -8.298707     -7.432326      3.649514
  H      -7.251316     -6.003084      5.456576
  H      -8.955696     -4.053696      4.504789
  H      -7.416791     -3.537733      3.786246
  H      -6.721922     -4.119387      6.370358
  H      -8.685229     -1.674826      4.429339
  H      -8.465145      0.752212      4.801916
  H      -7.011132      1.648866      6.607209
  H      -5.415412      1.529003      8.327170
  H      -5.991638     -2.395310      7.739693
  H      -0.775588     -4.654997      7.127360
  H      -1.518071     -4.037327      8.614629
  H      -0.325494     -3.058709      7.745369
  H      -2.594057     -2.161078      7.320233
  H      -1.869244     -2.736187      5.825954
  H      -4.321633     -3.140640      6.204234
  H      -3.368829     -5.297205      8.168116
  H      -4.377606     -3.870710      8.468848
  H      -5.104182     -5.901596      6.455602
  H      -6.452454     -7.701205      6.839342
  H      -8.014412     -8.888299      8.368824
  H      -8.510752     -7.975911     10.626559
  H      -8.439087     -6.424655     12.356200
  H      -5.928000     -4.610026      9.798630
  N      -5.264907     -2.819352      3.826261
  H      -5.132283     -1.927350      4.325630
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.839552133259
  N      -3.460104     -4.032677      2.057079
  C      -2.865953     -5.139580      1.318720
  C      -2.407069     -6.198575      2.303442
  N      -3.491497     -6.486589      3.261954
  C      -4.556027     -7.317591      2.672937
  C      -5.862831     -7.143070      3.424655
  N      -6.178957     -5.733945      3.673942
  Mo     -4.587977     -4.471958      3.694309
  N      -3.486862     -4.747123      5.312289
  C      -2.497682     -5.823948      5.393409
  C      -2.982539     -6.997293      4.549598
  H      -2.367633     -6.171652      6.432644
  H      -1.502362     -5.482086      5.051888
  H      -3.819220     -7.490249      5.065780
  H      -2.190102     -7.752686      4.395920
  H      -6.634358     -7.636617      2.810202
  H      -5.837846     -7.710462      4.382159
  H      -4.691318     -6.977096      1.637040
  H      -4.267301     -8.386357      2.644131
  H      -1.982238     -4.809235      0.747877
  H      -3.566397     -5.572321      0.571558
  H      -1.558655     -5.798020      2.875662
  H      -2.074660     -7.122110      1.793749
  C      -2.687719     -1.008335     -0.181100
  C      -2.592770     -2.455894      0.296193
  C      -3.746645     -2.838362      1.235888
  C      -5.120046     -2.939524      0.485264
  N      -6.150478     -2.097590      1.072153
  C      -6.466367     -0.830815      0.629448
  C      -6.336820     -0.422733     -0.716384
  C      -6.732314      0.857147     -1.099547
  C      -7.262908      1.769500     -0.188621
  C      -7.392914      1.369815      1.151406
  S      -8.047362      2.452916      2.399279
  C      -6.996571      0.095770      1.556446
  C      -9.800369     -6.518541      4.836600
  C      -8.638991     -6.395686      3.849475
  C      -7.453550     -5.598859      4.439779
  C      -7.876344     -4.135126      4.618054
  N      -7.449845     -3.597443      5.905620
  C      -7.333294     -2.237661      6.081127
  C      -8.022989     -1.314919      5.260863
  C      -7.867976      0.054538      5.467412
  C      -7.034503      0.556054      6.468664
  C      -6.350445     -0.356702      7.289835
  S      -5.250578      0.161462      8.587169
  C      -6.504505     -1.731455      7.106932
  C      -1.208256     -3.656759      7.580029
  C      -2.347209     -3.012016      6.785272
  C      -3.600087     -3.859105      6.483793
  C      -4.129888     -4.618185      7.713469
  N      -5.295039     -5.398417      7.311654
  C      -6.075602     -6.103077      8.229383
  C      -6.699234     -7.301692      7.824587
  C      -7.574739     -7.956987      8.682219
  C      -7.835159     -7.462055      9.961477
  C      -7.202683     -6.280917     10.375638
  S      -7.460937     -5.576270     11.977519
  C      -6.330334     -5.603560      9.515302
  H      -1.847106     -0.756790     -0.843410
  H      -2.667100     -0.311859      0.670588
  H      -3.620292     -0.816351     -0.731109
  H      -1.645355     -2.597790      0.842164
  H      -2.558549     -3.129670     -0.576509
  H      -3.856458     -2.015043      1.955702
  H      -5.004317     -2.684600     -0.575698
  H      -5.468382     -3.983477      0.527230
  H      -6.176975     -2.217788      2.096581
  H      -5.955603     -1.109400     -1.470246
  H      -6.629847      1.150854     -2.144957
  H      -7.572564      2.763786     -0.510058
  H      -8.294936      3.496697      1.575102
  H      -7.089057     -0.199576      2.606322
  H     -10.609849     -7.128260      4.409419
  H     -10.229524     -5.546047      5.107857
  H      -9.469289     -7.002116      5.769019
  H      -8.968584     -5.918561      2.910122
  H      -8.324295     -7.413932      3.589058
  H      -7.287276     -6.029167      5.451407
  H      -8.971429     -4.058378      4.539814
  H      -7.446136     -3.539895      3.796180
  H      -6.723096     -4.147797      6.378034
  H      -8.672838     -1.671084      4.461956
  H      -8.409501      0.753897      4.824022
  H      -6.917357      1.632057      6.606245
  H      -5.323235      1.483555      8.325910
  H      -5.970459     -2.430894      7.755187
  H      -0.788573     -4.539144      7.078979
  H      -1.531601     -3.965681      8.584077
  H      -0.389978     -2.933988      7.707953
  H      -2.692466     -2.115131      7.325931
  H      -1.970111     -2.650177      5.815854
  H      -4.393384     -3.149359      6.212713
  H      -3.359552     -5.264015      8.176197
  H      -4.414810     -3.873264      8.470782
  H      -5.088910     -5.938690      6.470213
  H      -6.488386     -7.699339      6.829547
  H      -8.058343     -8.880079      8.355886
  H      -8.514961     -7.991716     10.628357
  H      -8.381359     -6.476101     12.385294
  H      -5.871862     -4.667216      9.834513
  N      -5.292565     -2.814121      3.802215
  H      -5.140170     -1.911687      4.273551
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.840300122063
  N      -3.472723     -4.039986      2.046817
  C      -2.889818     -5.154394      1.310593
  C      -2.424764     -6.208897      2.296453
  N      -3.501318     -6.489225      3.265386
  C      -4.568956     -7.327709      2.694563
  C      -5.869240     -7.146445      3.456143
  N      -6.187590     -5.733809      3.684973
  Mo     -4.600348     -4.468032      3.689084
  N      -3.496008     -4.738996      5.305529
  C      -2.495344     -5.805147      5.381680
  C      -2.981056     -6.988088      4.553073
  H      -2.345624     -6.142903      6.421434
  H      -1.509508     -5.454065      5.022861
  H      -3.810876     -7.481255      5.080476
  H      -2.186319     -7.741067      4.398170
  H      -6.644569     -7.651306      2.856135
  H      -5.837187     -7.695880      4.423292
  H      -4.714882     -6.998839      1.656392
  H      -4.279133     -8.396302      2.674774
  H      -2.011608     -4.830187      0.728362
  H      -3.597595     -5.592269      0.573551
  H      -1.570370     -5.807467      2.859001
  H      -2.100426     -7.136341      1.788981
  C      -2.661284     -1.019150     -0.181315
  C      -2.578027     -2.469626      0.292622
  C      -3.742911     -2.845365      1.222825
  C      -5.108395     -2.940170      0.454553
  N      -6.143518     -2.105352      1.040745
  C      -6.447263     -0.830774      0.609455
  C      -6.300879     -0.410382     -0.731719
  C      -6.683182      0.876105     -1.107275
  C      -7.217801      1.782252     -0.192270
  C      -7.362425      1.371478      1.142445
  S      -8.015775      2.449051      2.392314
  C      -6.978637      0.090561      1.540127
  C      -9.812120     -6.525314      4.817246
  C      -8.652865     -6.375801      3.827956
  C      -7.469527     -5.592588      4.436218
  C      -7.894937     -4.132153      4.619275
  N      -7.461022     -3.595662      5.902561
  C      -7.349963     -2.237238      6.089229
  C      -8.031219     -1.310711      5.265740
  C      -7.881612      0.056674      5.485246
  C      -7.060784      0.552440      6.501167
  C      -6.389692     -0.364481      7.327477
  S      -5.309723      0.146429      8.646091
  C      -6.541854     -1.737020      7.135034
  C      -1.219383     -3.600082      7.537270
  C      -2.390659     -2.979064      6.773144
  C      -3.622391     -3.859160      6.478443
  C      -4.122127     -4.632598      7.711179
  N      -5.277035     -5.430457      7.319353
  C      -6.053881     -6.127705      8.244818
  C      -6.701510     -7.313978      7.839216
  C      -7.575047     -7.961843      8.703222
  C      -7.813196     -7.472362      9.988407
  C      -7.155596     -6.306436     10.404430
  S      -7.380040     -5.610056     12.017167
  C      -6.281105     -5.636323      9.540615
  H      -1.816521     -0.771921     -0.839846
  H      -2.639392     -0.324762      0.672049
  H      -3.588959     -0.818991     -0.736551
  H      -1.635344     -2.618450      0.845308
  H      -2.543468     -3.142109     -0.581207
  H      -3.853024     -2.018868      1.939445
  H      -4.976941     -2.674040     -0.602276
  H      -5.452400     -3.985677      0.480433
  H      -6.171446     -2.232894      2.064421
  H      -5.915958     -1.094062     -1.487482
  H      -6.565585      1.179878     -2.149673
  H      -7.515232      2.782867     -0.506671
  H      -8.269483      3.493826      1.575470
  H      -7.078974     -0.213274      2.586673
  H     -10.621944     -7.126472      4.380167
  H     -10.242963     -5.558599      5.111911
  H      -9.477755     -7.027908      5.739401
  H      -8.983079     -5.876508      2.901476
  H      -8.336232     -7.386848      3.541567
  H      -7.312828     -6.031400      5.444594
  H      -8.991571     -4.062305      4.553481
  H      -7.476074     -3.534364      3.792423
  H      -6.743646     -4.155182      6.378712
  H      -8.671498     -1.661386      4.455813
  H      -8.417469      0.758083      4.839973
  H      -6.946467      1.626305      6.647436
  H      -5.370063      1.469780      8.382864
  H      -6.024610     -2.438068      7.794630
  H      -0.776512     -4.457711      7.014016
  H      -1.516328     -3.937399      8.540993
  H      -0.424536     -2.852271      7.666816
  H      -2.753473     -2.103077      7.336036
  H      -2.041349     -2.589434      5.803660
  H      -4.433022     -3.167717      6.218858
  H      -3.332571     -5.259291      8.164936
  H      -4.413777     -3.896053      8.473313
  H      -5.075994     -5.972342      6.477829
  H      -6.511224     -7.707973      6.838795
  H      -8.077335     -8.874421      8.377287
  H      -8.494010     -7.994594     10.658866
  H      -8.322115     -6.488349     12.428143
  H      -5.799417     -4.713117      9.863824
  N      -5.306716     -2.810260      3.784043
  H      -5.131542     -1.897231      4.228553
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.841042341875
  N      -3.481506     -4.050907      2.025592
  C      -2.904195     -5.174346      1.299108
  C      -2.427553     -6.215440      2.293869
  N      -3.496890     -6.488711      3.272843
  C      -4.559975     -7.344437      2.722009
  C      -5.857341     -7.157367      3.485944
  N      -6.186614     -5.741568      3.683249
  Mo     -4.608055     -4.465939      3.672892
  N      -3.511092     -4.714565      5.297870
  C      -2.492175     -5.763428      5.376342
  C      -2.965678     -6.963644      4.566603
  H      -2.322807     -6.084439      6.418245
  H      -1.517607     -5.398246      5.000805
  H      -3.785424     -7.461984      5.104876
  H      -2.161045     -7.707376      4.416401
  H      -6.631576     -7.680521      2.901697
  H      -5.819803     -7.680977      4.466742
  H      -4.714331     -7.034830      1.678966
  H      -4.262825     -8.411340      2.718542
  H      -2.032587     -4.856106      0.703889
  H      -3.616011     -5.625679      0.573922
  H      -1.570691     -5.805179      2.846186
  H      -2.104737     -7.148136      1.794813
  C      -2.649581     -1.029423     -0.193885
  C      -2.567728     -2.481747      0.274883
  C      -3.739307     -2.857188      1.198930
  C      -5.098645     -2.949161      0.416740
  N      -6.143352     -2.131460      1.007352
  C      -6.450292     -0.849992      0.598982
  C      -6.300645     -0.407929     -0.734604
  C      -6.681839      0.884444     -1.090778
  C      -7.220617      1.774148     -0.161953
  C      -7.370904      1.341591      1.164840
  S      -8.025677      2.400423      2.425892
  C      -6.986305      0.054483      1.543563
  C      -9.829470     -6.522729      4.760927
  C      -8.666064     -6.357819      3.779209
  C      -7.479353     -5.600112      4.417261
  C      -7.890458     -4.138052      4.618879
  N      -7.438431     -3.617315      5.901514
  C      -7.313864     -2.263679      6.103916
  C      -7.970820     -1.319136      5.282653
  C      -7.805765      0.043221      5.521541
  C      -6.989663      0.515387      6.552753
  C      -6.343282     -0.420482      7.376116
  S      -5.275225      0.061071      8.715738
  C      -6.514917     -1.787836      7.167681
  C      -1.271565     -3.512286      7.521051
  C      -2.464253     -2.920885      6.770773
  C      -3.666501     -3.838351      6.468200
  C      -4.147694     -4.620867      7.702213
  N      -5.289856     -5.438453      7.313927
  C      -6.065115     -6.129255      8.243609
  C      -6.741585     -7.299963      7.840465
  C      -7.615323     -7.936088      8.714176
  C      -7.828455     -7.450042     10.005290
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  S      -7.327149     -5.608281     12.041215
  C      -6.262430     -5.644009      9.548203
  H      -1.805341     -0.781216     -0.852745
  H      -2.626763     -0.338348      0.662450
  H      -3.575404     -0.825574     -0.749528
  H      -1.626599     -2.631414      0.829913
  H      -2.532089     -3.152019     -0.601066
  H      -3.852417     -2.028465      1.913252
  H      -4.956498     -2.673247     -0.636500
  H      -5.429497     -3.999589      0.425368
  H      -6.170172     -2.272221      2.030947
  H      -5.911748     -1.081295     -1.498681
  H      -6.556929      1.207443     -2.128490
  H      -7.514495      2.781251     -0.459989
  H      -8.279761      3.456171      1.622957
  H      -7.084567     -0.265238      2.582639
  H     -10.642447     -7.111236      4.311248
  H     -10.253434     -5.557914      5.072078
  H      -9.501027     -7.041949      5.675888
  H      -8.985624     -5.830390      2.863976
  H      -8.358997     -7.364794      3.467672
  H      -7.339560     -6.059488      5.420992
  H      -8.986607     -4.058248      4.564498
  H      -7.476077     -3.539811      3.790698
  H      -6.736222     -4.193334      6.380801
  H      -8.607631     -1.649922      4.462330
  H      -8.327742      0.758000      4.882736
  H      -6.863889      1.584732      6.714693
  H      -5.301654      1.388077      8.455701
  H      -6.023458     -2.503894      7.830515
  H      -0.795168     -4.342772      6.982392
  H      -1.554394     -3.877889      8.517491
  H      -0.506767     -2.737837      7.666537
  H      -2.854286     -2.067192      7.350607
  H      -2.131766     -2.503513      5.807814
  H      -4.492018     -3.166459      6.205153
  H      -3.343551     -5.229720      8.153267
  H      -4.450950     -3.888963      8.464617
  H      -5.078743     -5.980872      6.475188
  H      -6.577613     -7.692858      6.835172
  H      -8.140491     -8.836210      8.391065
  H      -8.512896     -7.959939     10.682877
  H      -8.278407     -6.469364     12.464963
  H      -5.754217     -4.735822      9.872956
  N      -5.313045     -2.804391      3.745651
  H      -5.117233     -1.878013      4.154116
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.841901143277
  N      -3.494037     -4.055512      2.018386
  C      -2.928680     -5.187653      1.296554
  C      -2.444463     -6.221632      2.293666
  N      -3.505990     -6.485661      3.283454
  C      -4.570586     -7.352773      2.755828
  C      -5.858914     -7.155958      3.531220
  N      -6.191871     -5.736957      3.702097
  Mo     -4.620614     -4.456257      3.669505
  N      -3.522777     -4.695870      5.294572
  C      -2.491012     -5.731452      5.370116
  C      -2.960878     -6.943154      4.578373
  H      -2.301108     -6.038900      6.412176
  H      -1.526825     -5.358000      4.975596
  H      -3.770691     -7.443555      5.128818
  H      -2.150894     -7.680834      4.427857
  H      -6.639295     -7.693553      2.969159
  H      -5.807658     -7.657466      4.522678
  H      -4.737891     -7.059642      1.709814
  H      -4.270279     -8.418796      2.764938
  H      -2.063605     -4.877882      0.686993
  H      -3.650223     -5.643422      0.584044
  H      -1.581806     -5.810315      2.835977
  H      -2.128405     -7.158245      1.797763
  C      -2.621650     -1.046598     -0.199376
  C      -2.553875     -2.500136      0.270006
  C      -3.737519     -2.864793      1.185422
  C      -5.089776     -2.953411      0.389188
  N      -6.146557     -2.147984      0.974480
  C      -6.443252     -0.860226      0.575166
  C      -6.289185     -0.411732     -0.755101
  C      -6.663185      0.884254     -1.105013
  C      -7.199008      1.771933     -0.172453
  C      -7.359314      1.332650      1.151101
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  C      -6.980113      0.040933      1.523991
  C      -9.846806     -6.511083      4.724246
  C      -8.679572     -6.328266      3.751007
  C      -7.493641     -5.588353      4.416637
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  N      -7.437921     -3.605768      5.902643
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  C      -7.926191     -1.299896      5.272160
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  C      -6.958412      0.522247      6.571502
  C      -6.353559     -0.424067      7.414558
  S      -5.324715      0.044156      8.788086
  C      -6.539235     -1.789721      7.200827
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  C      -2.518271     -2.881788      6.772858
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  N      -5.298435     -5.446958      7.322090
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  C      -7.803782     -7.495936     10.024305
  C      -7.097048     -6.361562     10.445693
  S      -7.241333     -5.702964     12.086729
  C      -6.227670     -5.691657      9.573565
  H      -1.772714     -0.804877     -0.855979
  H      -2.596428     -0.356814      0.657586
  H      -3.544059     -0.834403     -0.759139
  H      -1.616300     -2.656016      0.830333
  H      -2.518762     -3.170773     -0.605381
  H      -3.853149     -2.030290      1.892476
  H      -4.937454     -2.674303     -0.661524
  H      -5.412325     -4.008194      0.390065
  H      -6.176239     -2.292175      1.997391
  H      -5.905583     -1.086345     -1.518922
  H      -6.539198      1.211474     -2.138695
  H      -7.489663      2.781804     -0.464402
  H      -8.275433      3.445412      1.615659
  H      -7.088114     -0.286316      2.561872
  H     -10.659139     -7.092854      4.262531
  H     -10.269103     -5.548285      5.050449
  H      -9.519982     -7.044492      5.633995
  H      -8.991377     -5.774944      2.847047
  H      -8.376205     -7.329604      3.414787
  H      -7.371537     -6.055877      5.419614
  H      -8.990321     -4.039167      4.566473
  H      -7.477303     -3.529047      3.794025
  H      -6.758712     -4.193947      6.398734
  H      -8.542411     -1.619886      4.433543
  H      -8.241816      0.785204      4.864091
  H      -6.822168      1.591256      6.737315
  H      -5.334848      1.372910      8.536562
  H      -6.086043     -2.513586      7.880412
  H      -0.802642     -4.254612      6.929126
  H      -1.560066     -3.851174      8.483319
  H      -0.557071     -2.661469      7.652441
  H      -2.927109     -2.055172      7.378991
  H      -2.210143     -2.433037      5.816426
  H      -4.537576     -3.168840      6.206820
  H      -3.338581     -5.228216      8.131793
  H      -4.456918     -3.903404      8.473857
  H      -5.095226     -5.981711      6.474332
  H      -6.618382     -7.681990      6.826293
  H      -8.156735     -8.846396      8.387512
  H      -8.481550     -8.013667     10.705262
  H      -8.177917     -6.576009     12.518228
  H      -5.701848     -4.799069      9.911877
  N      -5.321958     -2.793322      3.724464
  H      -5.105414     -1.859183      4.102847
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.842793270085
  N      -3.509595     -4.063593      2.007733
  C      -2.956007     -5.205857      1.293141
  C      -2.463938     -6.229145      2.296141
  N      -3.517085     -6.480093      3.298670
  C      -4.583468     -7.360519      2.796752
  C      -5.863577     -7.150059      3.580700
  N      -6.199811     -5.727869      3.721254
  Mo     -4.636795     -4.444646      3.663876
  N      -3.537121     -4.666628      5.289619
  C      -2.491477     -5.687871      5.365502
  C      -2.956324     -6.914892      4.595341
  H      -2.282735     -5.978414      6.408389
  H      -1.537039     -5.309444      4.951786
  H      -3.755717     -7.415783      5.159488
  H      -2.140544     -7.646281      4.447026
  H      -6.649847     -7.703793      3.042806
  H      -5.797333     -7.628842      4.582595
  H      -4.761872     -7.088092      1.746731
  H      -4.280173     -8.425337      2.823124
  H      -2.097841     -4.906941      0.668072
  H      -3.689125     -5.666210      0.595428
  H      -1.595222     -5.814749      2.825973
  H      -2.153843     -7.171221      1.806777
  C      -2.596435     -1.081021     -0.222696
  C      -2.545503     -2.532266      0.253655
  C      -3.739100     -2.878950      1.162848
  C      -5.084107     -2.965367      0.356925
  N      -6.153785     -2.170689      0.937126
  C      -6.433862     -0.875235      0.545482
  C      -6.272430     -0.419889     -0.782835
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  C      -6.965689      0.024944      1.498767
  C      -9.865998     -6.500313      4.678830
  C      -8.689594     -6.296051      3.721448
  C      -7.509291     -5.572401      4.415853
  C      -7.900336     -4.107105      4.630100
  N      -7.438192     -3.598293      5.911983
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  C      -7.877920     -1.282772      5.285538
  C      -7.693130      0.073711      5.548606
  C      -6.937377      0.515760      6.636529
  C      -6.376610     -0.443712      7.494273
  S      -5.399717      0.001124      8.912702
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  C      -2.569456     -2.832991      6.767803
  C      -3.730406     -3.801263      6.462403
  C      -4.177137     -4.605582      7.693583
  N      -5.313054     -5.439033      7.323651
  C      -6.061104     -6.155540      8.254670
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  C      -7.764969     -7.546649     10.031758
  C      -7.054708     -6.418445     10.460166
  S      -7.163158     -5.795132     12.116958
  C      -6.206675     -5.727364      9.584268
  H      -1.743461     -0.850614     -0.878493
  H      -2.566433     -0.389060      0.631413
  H      -3.516513     -0.862080     -0.784293
  H      -1.611904     -2.694482      0.818317
  H      -2.512001     -3.206534     -0.618033
  H      -3.856336     -2.036258      1.859112
  H      -4.926658     -2.682112     -0.691093
  H      -5.399496     -4.023450      0.352134
  H      -6.188352     -2.317493      1.959162
  H      -5.890150     -1.094059     -1.549242
  H      -6.510989      1.212502     -2.157200
  H      -7.452660      2.779414     -0.474452
  H      -8.232149      3.441992      1.602071
  H      -7.081062     -0.307738      2.535251
  H     -10.670914     -7.079163      4.201843
  H     -10.294121     -5.544152      5.016655
  H      -9.543291     -7.045869      5.582963
  H      -8.991263     -5.719353      2.830134
  H      -8.383866     -7.287940      3.361987
  H      -7.407866     -6.047303      5.416188
  H      -8.996740     -4.016261      4.575277
  H      -7.481240     -3.509654      3.803812
  H      -6.783497     -4.198548      6.422066
  H      -8.467211     -1.587890      4.421590
  H      -8.151191      0.809552      4.884062
  H      -6.795753      1.581112      6.817849
  H      -5.386302      1.333145      8.672438
  H      -6.154720     -2.540158      7.948503
  H      -0.816101     -4.161099      6.872317
  H      -1.557854     -3.807195      8.449884
  H      -0.596606     -2.576240      7.624440
  H      -2.991214     -2.027607      7.394317
  H      -2.286210     -2.362264      5.813027
  H      -4.581760     -3.155249      6.200294
  H      -3.349146     -5.206646      8.113769
  H      -4.476876     -3.891288      8.473766
  H      -5.114350     -5.963807      6.470608
  H      -6.644578     -7.664288      6.808516
  H      -8.142598     -8.864192      8.371753
  H      -8.423379     -8.081310     10.716320
  H      -8.081120     -6.685774     12.553912
  H      -5.674612     -4.844162      9.935422
  N      -5.330211     -2.778935      3.693831
  H      -5.092581     -1.839184      4.041217
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.843629195035
  N      -3.528546     -4.074359      1.995369
  C      -2.986888     -5.227204      1.287883
  C      -2.483257     -6.236963      2.298152
  N      -3.524913     -6.473794      3.316343
  C      -4.592289     -7.369236      2.841113
  C      -5.865985     -7.145218      3.631180
  N      -6.208101     -5.721216      3.740941
  Mo     -4.653175     -4.435857      3.659742
  N      -3.548288     -4.633870      5.285453
  C      -2.487348     -5.639167      5.360916
  C      -2.945877     -6.883669      4.613378
  H      -2.261014     -5.912261      6.404525
  H      -1.543043     -5.256388      4.928549
  H      -3.733762     -7.385339      5.192581
  H      -2.123669     -7.607865      4.467121
  H      -6.655508     -7.716486      3.117036
  H      -5.784752     -7.601754      4.642388
  H      -4.780675     -7.119556      1.787068
  H      -4.284524     -8.431969      2.887166
  H      -2.137356     -4.939823      0.646281
  H      -3.732710     -5.693693      0.607740
  H      -1.608096     -5.816093      2.811861
  H      -2.178409     -7.185231      1.817518
  C      -2.577027     -1.108292     -0.239784
  C      -2.548697     -2.561789      0.234927
  C      -3.747930     -2.895331      1.139097
  C      -5.086144     -2.983675      0.328746
  N      -6.166979     -2.200017      0.907952
  C      -6.431400     -0.896495      0.528372
  C      -6.265926     -0.431160     -0.796464
  C      -6.613994      0.875593     -1.128286
  C      -7.133863      1.760079     -0.181674
  C      -7.304405      1.304899      1.135246
  S      -7.952690      2.352796      2.413383
  C      -6.950426      0.001168      1.489854
  C      -9.888080     -6.491993      4.620243
  C      -8.699017     -6.264116      3.684310
  C      -7.528374     -5.558961      4.410458
  C      -7.910851     -4.093704      4.630631
  N      -7.446547     -3.592812      5.912112
  C      -7.302018     -2.248627      6.148972
  C      -7.834525     -1.266993      5.284442
  C      -7.635975      0.085865      5.559350
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  C      -6.398092     -0.461243      7.546932
  S      -5.469688     -0.038291      9.001685
  C      -6.601332     -1.817641      7.296995
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  C      -3.756948     -3.771530      6.460072
  C      -4.190689     -4.584343      7.691008
  N      -5.320550     -5.429944      7.328154
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  C      -7.726678     -7.586826     10.039793
  C      -7.004529     -6.469192     10.476805
  S      -7.083714     -5.877847     12.146908
  C      -6.173036     -5.762243      9.597073
  H      -1.719952     -0.887425     -0.893290
  H      -2.537940     -0.418463      0.616520
  H      -3.495146     -0.875871     -0.801662
  H      -1.619331     -2.736939      0.803528
  H      -2.519198     -3.234949     -0.638349
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  H      -4.929318     -2.693021     -0.717021
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  H      -6.203103     -2.349452      1.928596
  H      -5.890634     -1.101920     -1.569456
  H      -6.482903      1.218112     -2.157699
  H      -7.403694      2.779396     -0.459387
  H      -8.180282      3.430262      1.625213
  H      -7.067860     -0.338518      2.522800
  H     -10.682834     -7.065246      4.120649
  H     -10.325977     -5.545135      4.972124
  H      -9.572099     -7.055324      5.516921
  H      -8.989834     -5.662593      2.806514
  H      -8.386608     -7.244121      3.300301
  H      -7.451948     -6.040717      5.407764
  H      -9.007575     -3.996002      4.573974
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  H      -8.399200     -1.559608      4.401122
  H      -8.056228      0.834238      4.882504
  H      -6.761445      1.574950      6.865861
  H      -5.448963      1.295342      8.786329
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  H      -1.561122     -3.773958      8.418185
  H      -0.634100     -2.504039      7.612894
  H      -3.043829     -1.998393      7.410621
  H      -2.349579     -2.295037      5.815636
  H      -4.618341     -3.139255      6.196854
  H      -3.355049     -5.183078      8.102196
  H      -4.490637     -3.874766      8.475709
  H      -5.127840     -5.942618      6.466987
  H      -6.665910     -7.643907      6.795192
  H      -8.138500     -8.868541      8.356782
  H      -8.374517     -8.133702     10.726000
  H      -7.999321     -6.775974     12.585226
  H      -5.633459     -4.887123      9.957967
  N      -5.335866     -2.767684      3.667200
  H      -5.078552     -1.823757      3.985790
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.844429032606
  N      -3.542607     -4.086204      1.981236
  C      -3.012062     -5.249318      1.281031
  C      -2.497814     -6.245883      2.299058
  N      -3.528423     -6.467815      3.331700
  C      -4.596865     -7.374899      2.878695
  C      -5.865558     -7.137790      3.672434
  N      -6.213445     -5.712995      3.751568
  Mo     -4.664677     -4.427724      3.654730
  N      -3.555372     -4.605246      5.281333
  C      -2.482841     -5.598010      5.357459
  C      -2.935402     -6.856490      4.628414
  H      -2.245348     -5.857874      6.401749
  H      -1.546023     -5.212574      4.911858
  H      -3.714589     -7.357874      5.220079
  H      -2.108002     -7.575284      4.484817
  H      -6.657119     -7.726230      3.181201
  H      -5.770897     -7.572142      4.691986
  H      -4.792719     -7.145001      1.821499
  H      -4.285676     -8.435369      2.942677
  H      -2.170578     -4.972868      0.624974
  H      -3.768979     -5.722655      0.617828
  H      -1.616700     -5.817964      2.796616
  H      -2.198090     -7.200648      1.828266
  C      -2.567465     -1.140234     -0.269553
  C      -2.549912     -2.590127      0.211115
  C      -3.751338     -2.911718      1.113565
  C      -5.084188     -3.003495      0.300105
  N      -6.172251     -2.225010      0.878273
  C      -6.422019     -0.914576      0.505888
  C      -6.257367     -0.446104     -0.817284
  C      -6.594644      0.864608     -1.143307
  C      -7.101637      1.751021     -0.192018
  C      -7.271007      1.292311      1.123901
  S      -7.907810      2.340406      2.409182
  C      -6.929059     -0.015796      1.472211
  C      -9.905140     -6.479760      4.552445
  C      -8.703318     -6.227882      3.638604
  C      -7.543049     -5.544283      4.396809
  C      -7.915694     -4.078653      4.626919
  N      -7.452170     -3.591888      5.912551
  C      -7.306303     -2.252849      6.172513
  C      -7.801892     -1.255846      5.304551
  C      -7.600867      0.089367      5.605252
  C      -6.916436      0.493931      6.751965
  C      -6.440967     -0.493004      7.630331
  S      -5.568249     -0.098921      9.126249
  C      -6.643012     -1.842806      7.352167
  C      -1.359521     -3.278937      7.421090
  C      -2.639134     -2.747724      6.768010
  C      -3.773637     -3.746592      6.458260
  C      -4.199214     -4.566141      7.687969
  N      -5.329969     -5.411909      7.328498
  C      -6.049773     -6.156468      8.259575
  C      -6.778051     -7.282367      7.823835
  C      -7.593623     -7.977900      8.707743
  C      -7.694837     -7.598367     10.050073
  C      -6.955635     -6.493362     10.492872
  S      -6.993393     -5.935675     12.174654
  C      -6.140241     -5.776380      9.606302
  H      -1.710946     -0.928973     -0.924225
  H      -2.522288     -0.446624      0.583644
  H      -3.484747     -0.905328     -0.828377
  H      -1.624658     -2.770291      0.782740
  H      -2.521432     -3.266087     -0.660423
  H      -3.867649     -2.057273      1.797315
  H      -4.928628     -2.704087     -0.743747
  H      -5.385577     -4.063012      0.286755
  H      -6.208804     -2.374571      1.898094
  H      -5.893467     -1.116158     -1.594246
  H      -6.467818      1.208610     -2.171422
  H      -7.364669      2.772808     -0.465984
  H      -8.130127      3.422289      1.626042
  H      -7.049545     -0.357966      2.504961
  H     -10.688613     -7.046129      4.029410
  H     -10.353992     -5.544229      4.916848
  H      -9.597273     -7.060464      5.440030
  H      -8.984333     -5.601786      2.774928
  H      -8.382839     -7.194760      3.229181
  H      -7.492675     -6.037326      5.390751
  H      -9.012203     -3.973291      4.568440
  H      -7.484608     -3.475031      3.810627
  H      -6.846258     -4.215946      6.449583
  H      -8.338695     -1.534140      4.398627
  H      -7.989024      0.849518      4.925003
  H      -6.765572      1.551780      6.965944
  H      -5.530029      1.237672      8.931945
  H      -6.295498     -2.606464      8.051536
  H      -0.837342     -4.007634      6.787479
  H      -1.559410     -3.753996      8.392779
  H      -0.659619     -2.450045      7.607860
  H      -3.076048     -1.974262      7.423093
  H      -2.393158     -2.243798      5.819052
  H      -4.641627     -3.125922      6.195139
  H      -3.363324     -5.169083      8.091641
  H      -4.493717     -3.859020      8.477081
  H      -5.149471     -5.912722      6.458283
  H      -6.703045     -7.606392      6.784089
  H      -8.154603     -8.844189      8.350819
  H      -8.331392     -8.154334     10.739196
  H      -7.868570     -6.862351     12.619647
  H      -5.586792     -4.910450      9.971058
  N      -5.341743     -2.756887      3.646092
  H      -5.067057     -1.809725      3.941432
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.845223218496
  N      -3.557734     -4.090662      1.975464
  C      -3.036980     -5.262270      1.280548
  C      -2.513117     -6.248449      2.303503
  N      -3.533696     -6.458429      3.348276
  C      -4.602357     -7.376398      2.915675
  C      -5.866561     -7.129301      3.713878
  N      -6.220202     -5.704718      3.765400
  Mo     -4.676971     -4.417246      3.655582
  N      -3.561955     -4.578307      5.280860
  C      -2.480204     -5.559795      5.357569
  C      -2.929198     -6.828845      4.644319
  H      -2.232851     -5.809913      6.401923
  H      -1.550751     -5.170474      4.900873
  H      -3.701089     -7.327794      5.247901
  H      -2.098630     -7.544250      4.502520
  H      -6.660066     -7.734019      3.244427
  H      -5.759632     -7.541722      4.741139
  H      -4.803880     -7.166007      1.855781
  H      -4.287123     -8.434368      2.997934
  H      -2.203388     -4.993658      0.611734
  H      -3.802721     -5.742315      0.632648
  H      -1.627401     -5.813845      2.787386
  H      -2.217818     -7.208719      1.841486
  C      -2.558770     -1.166971     -0.292000
  C      -2.551908     -2.613423      0.196584
  C      -3.759028     -2.922901      1.096218
  C      -5.086238     -3.024662      0.277911
  N      -6.184217     -2.254237      0.854004
  C      -6.426147     -0.938452      0.493677
  C      -6.262138     -0.463852     -0.827578
  C      -6.589761      0.851597     -1.144732
  C      -7.083144      1.737511     -0.185280
  C      -7.247714      1.273078      1.129041
  S      -7.856110      2.322017      2.425211
  C      -6.919297     -0.040809      1.467832
  C      -9.922083     -6.484822      4.471711
  C      -8.706528     -6.194438      3.586470
  C      -7.561393     -5.533572      4.383541
  C      -7.929355     -4.069152      4.629287
  N      -7.460956     -3.593771      5.915589
  C      -7.306830     -2.259536      6.190703
  C      -7.767928     -1.246724      5.321072
  C      -7.548419      0.092420      5.636717
  C      -6.884362      0.476216      6.802055
  C      -6.446518     -0.526121      7.683050
  S      -5.604212     -0.160562      9.201446
  C      -6.663595     -1.870633      7.388601
  C      -1.378572     -3.225919      7.405804
  C      -2.670756     -2.707255      6.766734
  C      -3.791429     -3.721856      6.457057
  C      -4.205241     -4.544802      7.689077
  N      -5.328388     -5.400351      7.331404
  C      -6.036927     -6.154937      8.261784
  C      -6.776612     -7.272238      7.820152
  C      -7.585269     -7.971555      8.704937
  C      -7.669384     -7.607530     10.052106
  C      -6.916740     -6.514351     10.502284
  S      -6.933935     -5.978446     12.191535
  C      -6.105971     -5.792223      9.615359
  H      -1.699277     -0.965742     -0.946472
  H      -2.510676     -0.468826      0.557303
  H      -3.473906     -0.929488     -0.852855
  H      -1.631440     -2.798401      0.774314
  H      -2.522655     -3.292967     -0.672184
  H      -3.875171     -2.062503      1.772560
  H      -4.935060     -2.714933     -0.764024
  H      -5.382009     -4.084811      0.261833
  H      -6.220229     -2.403740      1.874855
  H      -5.905964     -1.130874     -1.612390
  H      -6.463894      1.200334     -2.173012
  H      -7.336162      2.763600     -0.453431
  H      -8.075563      3.409208      1.649729
  H      -7.036126     -0.386703      2.498944
  H     -10.690295     -7.041343      3.915922
  H     -10.387068     -5.565547      4.855348
  H      -9.625031     -7.090574      5.345416
  H      -8.978488     -5.539738      2.741274
  H      -8.372444     -7.143182      3.145308
  H      -7.535481     -6.043891      5.370825
  H      -9.025900     -3.960320      4.574455
  H      -7.498147     -3.461127      3.816154
  H      -6.873937     -4.229136      6.461293
  H      -8.288916     -1.510125      4.401791
  H      -7.904510      0.865553      4.953739
  H      -6.719362      1.529924      7.028298
  H      -5.548754      1.178383      9.028620
  H      -6.341830     -2.646446      8.087082
  H      -0.848268     -3.934404      6.755996
  H      -1.565239     -3.723486      8.368700
  H      -0.694555     -2.386783      7.602687
  H      -3.114165     -1.944983      7.429575
  H      -2.440555     -2.192288      5.820348
  H      -4.668223     -3.116379      6.192797
  H      -3.364561     -5.139203      8.093546
  H      -4.504199     -3.838661      8.476928
  H      -5.155346     -5.888143      6.452230
  H      -6.714709     -7.582631      6.775640
  H      -8.156844     -8.828085      8.342592
  H      -8.303099     -8.167218     10.739573
  H      -7.824984     -6.897599     12.633446
  H      -5.541464     -4.935153      9.984677
  N      -5.356881     -2.748539      3.635059
  H      -5.069906     -1.798325      3.910558
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.845980351812
  N      -3.567372     -4.103162      1.965463
  C      -3.056873     -5.284020      1.278173
  C      -2.524327     -6.260153      2.306756
  N      -3.535206     -6.456660      3.362773
  C      -4.606280     -7.382462      2.951129
  C      -5.865395     -7.121917      3.753627
  N      -6.221252     -5.697438      3.774820
  Mo     -4.679311     -4.411954      3.655084
  N      -3.559152     -4.556032      5.279597
  C      -2.471071     -5.530576      5.354315
  C      -2.919577     -6.809813      4.658311
  H      -2.212675     -5.770744      6.398347
  H      -1.549161     -5.138989      4.884546
  H      -3.682937     -7.305665      5.275216
  H      -2.086427     -7.522614      4.517254
  H      -6.662660     -7.739365      3.307554
  H      -5.748958     -7.508175      4.789585
  H      -4.814025     -7.189952      1.889168
  H      -4.289617     -8.438471      3.050496
  H      -2.230021     -5.023929      0.597895
  H      -3.829341     -5.771362      0.644279
  H      -1.634132     -5.820068      2.777693
  H      -2.234687     -7.226504      1.854144
  C      -2.551326     -1.192860     -0.312269
  C      -2.552381     -2.639599      0.178615
  C      -3.762436     -2.940125      1.078521
  C      -5.087439     -3.046814      0.258236
  N      -6.187765     -2.282250      0.838476
  C      -6.425661     -0.962320      0.489090
  C      -6.266853     -0.480194     -0.829400
  C      -6.589313      0.839608     -1.136158
  C      -7.072191      1.721745     -0.167824
  C      -7.229986      1.249906      1.144426
  S      -7.821848      2.293779      2.453081
  C      -6.905978     -0.068207      1.471684
  C      -9.932916     -6.478723      4.377847
  C      -8.703995     -6.156934      3.524693
  C      -7.574418     -5.520137      4.363102
  C      -7.938965     -4.057846      4.624499
  N      -7.468863     -3.592371      5.913022
  C      -7.319674     -2.261857      6.206747
  C      -7.764165     -1.236772      5.343352
  C      -7.541872      0.096983      5.678634
  C      -6.894003      0.464043      6.858502
  C      -6.476777     -0.550811      7.733936
  S      -5.658199     -0.208666      9.270153
  C      -6.695620     -1.890738      7.419928
  C      -1.380737     -3.193097      7.390161
  C      -2.681289     -2.680019      6.766372
  C      -3.793349     -3.702992      6.456330
  C      -4.198031     -4.530010      7.688790
  N      -5.322516     -5.384125      7.332441
  C      -6.025893     -6.142725      8.262238
  C      -6.786790     -7.244783      7.816006
  C      -7.592635     -7.943180      8.704510
  C      -7.653063     -7.595027     10.056305
  C      -6.878018     -6.519967     10.511530
  S      -6.865410     -6.007308     12.208550
  C      -6.068795     -5.797445      9.623341
  H      -1.691246     -0.998412     -0.968395
  H      -2.497365     -0.492758      0.535288
  H      -3.465801     -0.950118     -0.873391
  H      -1.634098     -2.830592      0.758371
  H      -2.527343     -3.320586     -0.689099
  H      -3.875493     -2.075488      1.749504
  H      -4.940454     -2.729003     -0.781706
  H      -5.379055     -4.107171      0.237097
  H      -6.217757     -2.432615      1.859546
  H      -5.920922     -1.143350     -1.622140
  H      -6.468263      1.193102     -2.163465
  H      -7.322229      2.750510     -0.428156
  H      -8.039909      3.386765      1.687674
  H      -7.015614     -0.419701      2.500537
  H     -10.690827     -7.017008      3.788526
  H     -10.405303     -5.571962      4.781832
  H      -9.650630     -7.112958      5.236713
  H      -8.964327     -5.475777      2.696753
  H      -8.358548     -7.088268      3.055587
  H      -7.574504     -6.048179      5.342564
  H      -9.035576     -3.949192      4.570842
  H      -7.507460     -3.444921      3.815699
  H      -6.891780     -4.234476      6.461783
  H      -8.269860     -1.487583      4.412269
  H      -7.879966      0.879731      4.997650
  H      -6.725006      1.513892      7.099755
  H      -5.588882      1.132866      9.114235
  H      -6.387686     -2.675129      8.114286
  H      -0.843605     -3.881917      6.725042
  H      -1.558036     -3.713081      8.342768
  H      -0.709381     -2.348308      7.599838
  H      -3.126620     -1.928021      7.439195
  H      -2.462653     -2.153105      5.824308
  H      -4.676998     -3.106050      6.195574
  H      -3.355224     -5.122678      8.090893
  H      -4.494535     -3.825428      8.478683
  H      -5.159607     -5.860470      6.444618
  H      -6.743783     -7.538752      6.766060
  H      -8.182947     -8.785560      8.340017
  H      -8.286934     -8.153914     10.744408
  H      -7.752817     -6.927472     12.651084
  H      -5.486475     -4.953685      9.994313
  N      -5.358363     -2.741367      3.625849
  H      -5.057986     -1.790006      3.884737
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.846715813967
  N      -3.574776     -4.108032      1.968256
  C      -3.070568     -5.294603      1.286921
  C      -2.533849     -6.265069      2.318555
  N      -3.540209     -6.452992      3.379882
  C      -4.613464     -7.382626      2.979779
  C      -5.870217     -7.110922      3.781776
  N      -6.222198     -5.685828      3.783761
  Mo     -4.680233     -4.403308      3.663667
  N      -3.555968     -4.537502      5.287428
  C      -2.467492     -5.511882      5.360798
  C      -2.919483     -6.795740      4.675741
  H      -2.203028     -5.747679      6.404311
  H      -1.549630     -5.120374      4.883015
  H      -3.678054     -7.286865      5.302012
  H      -2.086385     -7.509008      4.535553
  H      -6.672879     -7.732028      3.350337
  H      -5.750374     -7.479786      4.823009
  H      -4.821384     -7.202051      1.915890
  H      -4.297700     -8.437529      3.092681
  H      -2.247603     -5.039147      0.599816
  H      -3.846238     -5.786951      0.661333
  H      -1.641702     -5.822102      2.783422
  H      -2.247668     -7.235162      1.872238
  C      -2.555567     -1.212380     -0.324660
  C      -2.555315     -2.657207      0.172341
  C      -3.768341     -2.951381      1.073383
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  C      -6.606410      0.814350     -1.139624
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  C      -8.696277     -6.116619      3.458390
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  C      -6.467762     -0.578340      7.767466
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  C      -1.377584     -3.165127      7.385180
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  C      -3.791996     -3.684731      6.463278
  C      -4.193596     -4.511007      7.697609
  N      -5.315712     -5.366244      7.339209
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  C      -6.788261     -7.222970      7.810873
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  C      -7.641966     -7.590178     10.053616
  C      -6.853886     -6.528381     10.516054
  S      -6.826023     -6.034616     12.219040
  C      -6.043055     -5.802760      9.632024
  H      -1.696387     -1.021372     -0.983929
  H      -2.500487     -0.507739      0.519086
  H      -3.470259     -0.972303     -0.886753
  H      -1.638129     -2.846949      0.754202
  H      -2.531411     -3.342136     -0.692184
  H      -3.881487     -2.081408      1.736922
  H      -4.950612     -2.742133     -0.788320
  H      -5.381908     -4.129115      0.225024
  H      -6.220633     -2.454082      1.855034
  H      -5.948709     -1.170691     -1.630494
  H      -6.495643      1.164370     -2.168175
  H      -7.329228      2.727635     -0.427695
  H      -8.017637      3.369612      1.697932
  H      -7.007668     -0.444040      2.501002
  H     -10.682745     -6.995595      3.650206
  H     -10.424724     -5.587654      4.701286
  H      -9.672898     -7.141991      5.114106
  H      -8.945489     -5.406782      2.651176
  H      -8.332082     -7.026139      2.959061
  H      -7.612375     -6.051806      5.309062
  H      -9.047045     -3.940617      4.575065
  H      -7.523819     -3.426696      3.814687
  H      -6.897827     -4.240458      6.455536
  H      -8.261177     -1.463687      4.432784
  H      -7.856131      0.892989      5.047577
  H      -6.697637      1.495089      7.158746
  H      -5.567195      1.081928      9.171034
  H      -6.395476     -2.706713      8.125927
  H      -0.832567     -3.838652      6.710619
  H      -1.549384     -3.702659      8.329222
  H      -0.716699     -2.315613      7.606219
  H      -3.129673     -1.909834      7.448885
  H      -2.472384     -2.123630      5.830839
  H      -4.680042     -3.092050      6.204591
  H      -3.349487     -5.098841      8.103799
  H      -4.493760     -3.805985      8.485814
  H      -5.158488     -5.826756      6.441451
  H      -6.756415     -7.499956      6.756211
  H      -8.195157     -8.757449      8.330423
  H      -8.278232     -8.149604     10.739419
  H      -7.716606     -6.953234     12.657196
  H      -5.449958     -4.968766     10.006438
  N      -5.362716     -2.732980      3.631864
  H      -5.053285     -1.781819      3.882554
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.847440301920
  N      -3.579773     -4.118266      1.968643
  C      -3.080848     -5.310106      1.294004
  C      -2.540631     -6.275585      2.328721
  N      -3.542814     -6.455381      3.395621
  C      -4.619531     -7.386673      3.007371
  C      -5.872190     -7.101811      3.810001
  N      -6.217895     -5.675187      3.793707
  Mo     -4.674463     -4.397372      3.672554
  N      -3.545903     -4.524351      5.294846
  C      -2.458573     -5.501299      5.364619
  C      -2.915834     -6.789322      4.691208
  H      -2.186166     -5.731191      6.407325
  H      -1.544768     -5.112845      4.876627
  H      -3.669568     -7.276558      5.326011
  H      -2.082984     -7.503151      4.551325
  H      -6.681516     -7.723184      3.392380
  H      -5.748327     -7.455372      4.855620
  H      -4.830461     -7.215022      1.942440
  H      -4.305961     -8.441086      3.129835
  H      -2.260864     -5.060071      0.600969
  H      -3.859561     -5.806303      0.675215
  H      -1.645920     -5.831978      2.787887
  H      -2.258534     -7.248761      1.886654
  C      -2.560933     -1.235820     -0.338250
  C      -2.558716     -2.678511      0.164692
  C      -3.772772     -2.967323      1.067558
  C      -5.096060     -3.085034      0.243453
  N      -6.201457     -2.331998      0.829842
  C      -6.441782     -1.011269      0.482973
  C      -6.299185     -0.528788     -0.836576
  C      -6.625146      0.792420     -1.137731
  C      -7.091511      1.675567     -0.162298
  C      -7.231363      1.204366      1.152168
  S      -7.791296      2.251678      2.473048
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  C      -9.942692     -6.456271      4.164267
  C      -8.683275     -6.069979      3.389468
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  C      -6.493657     -0.588216      7.802452
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  N      -5.309039     -5.346207      7.347488
  C      -6.007630     -6.115533      8.269576
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  C      -6.819703     -6.539635     10.524767
  S      -6.760900     -6.074222     12.234212
  C      -6.011750     -5.809388      9.642440
  H      -1.703454     -1.046998     -1.000630
  H      -2.504720     -0.527240      0.501880
  H      -3.476394     -0.998896     -0.900199
  H      -1.641350     -2.865435      0.746750
  H      -2.536503     -3.367496     -0.696483
  H      -3.886538     -2.092886      1.724634
  H      -4.954514     -2.755884     -0.793559
  H      -5.384717     -4.147910      0.210739
  H      -6.220600     -2.473990      1.853231
  H      -5.968486     -1.191659     -1.637029
  H      -6.517596      1.143249     -2.167313
  H      -7.343407      2.705346     -0.418622
  H      -8.004218      3.349938      1.714625
  H      -7.001015     -0.470006      2.502675
  H     -10.675771     -6.950329      3.509954
  H     -10.433119     -5.578248      4.609369
  H      -9.695967     -7.146637      4.988310
  H      -8.914959     -5.333590      2.600872
  H      -8.303671     -6.960176      2.867841
  H      -7.651370     -6.050584      5.275016
  H      -9.049449     -3.925414      4.570452
  H      -7.526360     -3.401340      3.816593
  H      -6.904513     -4.239221      6.454829
  H      -8.259581     -1.448195      4.447270
  H      -7.865151      0.902632      5.082907
  H      -6.718957      1.490195      7.207951
  H      -5.599777      1.061396      9.223441
  H      -6.422442     -2.717329      8.147163
  H      -0.811008     -3.815412      6.691537
  H      -1.523575     -3.708399      8.314399
  H      -0.701996     -2.305219      7.608663
  H      -3.112019     -1.905015      7.464451
  H      -2.465712     -2.106432      5.839844
  H      -4.668248     -3.079727      6.219401
  H      -3.336909     -5.097790      8.105521
  H      -4.471525     -3.799362      8.498853
  H      -5.164251     -5.792765      6.440360
  H      -6.789934     -7.443467      6.748186
  H      -8.221426     -8.716799      8.324595
  H      -8.260576     -8.147167     10.742945
  H      -7.657394     -6.988363     12.669824
  H      -5.400964     -4.989664     10.019584
  N      -5.353424     -2.725070      3.636584
  H      -5.029442     -1.776557      3.877795
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.848183240953
  N      -3.583172     -4.126872      1.974343
  C      -3.085153     -5.323012      1.308143
  C      -2.545453     -6.283158      2.347748
  N      -3.548382     -6.456801      3.415829
  C      -4.626514     -7.388733      3.033696
  C      -5.878247     -7.090603      3.832007
  N      -6.213578     -5.660529      3.804489
  Mo     -4.668305     -4.389150      3.685121
  N      -3.538796     -4.510016      5.307115
  C      -2.455461     -5.492591      5.376621
  C      -2.919842     -6.783531      4.713312
  H      -2.177561     -5.716055      6.419226
  H      -1.543297     -5.110734      4.880653
  H      -3.673135     -7.264725      5.353098
  H      -2.088871     -7.500252      4.576906
  H      -6.694238     -7.706879      3.419233
  H      -5.755713     -7.436878      4.880195
  H      -4.835258     -7.224619      1.966984
  H      -4.316391     -8.442997      3.165213
  H      -2.265622     -5.078339      0.612358
  H      -3.864883     -5.821885      0.692608
  H      -1.650335     -5.839746      2.805704
  H      -2.264795     -7.258441      1.909209
  C      -2.572827     -1.257564     -0.349434
  C      -2.567869     -2.699383      0.159051
  C      -3.780748     -2.984920      1.064723
  C      -5.103781     -3.107446      0.241519
  N      -6.211643     -2.361270      0.833112
  C      -6.455481     -1.040613      0.485040
  C      -6.322795     -0.557002     -0.834896
  C      -6.651819      0.764092     -1.132725
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  C      -7.242068      1.173601      1.161255
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  C      -6.915023     -0.147089      1.478300
  C      -9.941669     -6.432986      4.047244
  C      -8.663841     -6.017450      3.319572
  C      -7.600672     -5.462328      4.296133
  C      -7.953024     -4.011508      4.611783
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  C      -7.766366     -1.210117      5.411299
  C      -7.540563      0.112937      5.786460
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  C      -6.484966     -0.600664      7.824597
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  C      -1.342047     -3.140274      7.374546
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  C      -4.173120     -4.481604      7.717712
  N      -5.303751     -5.323440      7.358784
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  C      -7.618970     -7.587754     10.050323
  C      -6.801493     -6.555228     10.526592
  S      -6.726600     -6.114958     12.242299
  C      -5.994304     -5.816587      9.650631
  H      -1.718261     -1.068974     -1.015475
  H      -2.514921     -0.546051      0.487657
  H      -3.490480     -1.023829     -0.910210
  H      -1.648570     -2.881794      0.739894
  H      -2.547584     -3.392481     -0.698446
  H      -3.898483     -2.104126      1.712431
  H      -4.963056     -2.775621     -0.794420
  H      -5.389521     -4.171617      0.201127
  H      -6.222308     -2.498508      1.856365
  H      -5.999576     -1.219806     -1.637305
  H      -6.553837      1.114861     -2.161942
  H      -7.367135      2.675089     -0.406305
  H      -8.007533      3.320142      1.733999
  H      -7.003298     -0.504202      2.508744
  H     -10.661517     -6.900225      3.360355
  H     -10.441384     -5.570830      4.514948
  H      -9.714301     -7.153460      4.851414
  H      -8.875185     -5.252564      2.553609
  H      -8.263034     -6.884928      2.776999
  H      -7.690142     -6.044106      5.237982
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  H      -7.528988     -3.372852      3.818694
  H      -6.901024     -4.240439      6.447685
  H      -8.264650     -1.429392      4.468595
  H      -7.873357      0.914094      5.123379
  H      -6.715027      1.483203      7.250028
  H      -5.581432      1.036637      9.253471
  H      -6.411809     -2.730660      8.151399
  H      -0.793306     -3.791947      6.681466
  H      -1.501692     -3.700582      8.308464
  H      -0.685698     -2.290198      7.611690
  H      -3.095080     -1.890925      7.475007
  H      -2.457269     -2.090218      5.845140
  H      -4.656353     -3.058105      6.230620
  H      -3.331968     -5.079319      8.118071
  H      -4.465738     -3.777974      8.511430
  H      -5.163158     -5.754726      6.443876
  H      -6.810648     -7.391336      6.737216
  H      -8.234381     -8.688370      8.303953
  H      -8.249186     -8.157817     10.733413
  H      -7.623253     -7.030673     12.671677
  H      -5.373982     -5.007669     10.035564
  N      -5.341459     -2.713339      3.641577
  H      -5.005084     -1.766442      3.873455
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.848872931260
  N      -3.584910     -4.130598      1.982392
  C      -3.085686     -5.329462      1.321817
  C      -2.548409     -6.286826      2.364874
  N      -3.552658     -6.456868      3.433132
  C      -4.632681     -7.386973      3.052783
  C      -5.884085     -7.078084      3.847514
  N      -6.208526     -5.644768      3.814730
  Mo     -4.660546     -4.380404      3.699713
  N      -3.531477     -4.502788      5.321713
  C      -2.452997     -5.491151      5.390548
  C      -2.924570     -6.781698      4.731609
  H      -2.172620     -5.711983      6.432883
  H      -1.540436     -5.116112      4.890586
  H      -3.680480     -7.257879      5.372218
  H      -2.096529     -7.502255      4.598039
  H      -6.705904     -7.687863      3.435747
  H      -5.763205     -7.422963      4.896028
  H      -4.839162     -7.226366      1.985005
  H      -4.326667     -8.441654      3.188808
  H      -2.265342     -5.088668      0.625664
  H      -3.866036     -5.828896      0.707205
  H      -1.652699     -5.844827      2.822740
  H      -2.268965     -7.263004      1.927502
  C      -2.586330     -1.274875     -0.361959
  C      -2.577440     -2.712674      0.156333
  C      -3.787965     -2.995912      1.065424
  C      -5.111135     -3.123323      0.244405
  N      -6.221894     -2.382817      0.839406
  C      -6.473543     -1.064322      0.485882
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  C      -6.681963      0.731538     -1.140376
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  C      -7.261367      1.151425      1.155509
  S      -7.807479      2.202580      2.480521
  C      -6.930121     -0.166697      1.477531
  C      -9.939369     -6.399246      3.935963
  C      -8.642433     -5.965864      3.254723
  C      -7.605222     -5.438082      4.272757
  C      -7.950985     -3.989865      4.601641
  N      -7.469000     -3.575812      5.903228
  C      -7.325052     -2.257081      6.250443
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  C      -7.545218      0.122113      5.811136
  C      -6.895193      0.442980      7.004116
  C      -6.483660     -0.606136      7.840869
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  C      -3.757407     -3.648443      6.499333
  C      -4.166912     -4.473459      7.732355
  N      -5.303000     -5.306824      7.372948
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  C      -7.611368     -7.865249      8.685259
  C      -7.599997     -7.598097     10.057844
  C      -6.770394     -6.576702     10.538434
  S      -6.669862     -6.162909     12.258777
  C      -5.971402     -5.828394      9.663437
  H      -1.733599     -1.087645     -1.030718
  H      -2.529304     -0.558505      0.470855
  H      -3.505835     -1.047615     -0.922019
  H      -1.656449     -2.887721      0.736609
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  H      -4.969547     -2.788125     -0.790555
  H      -5.393267     -4.188285      0.197167
  H      -6.225131     -2.512609      1.862939
  H      -6.027387     -1.253893     -1.637649
  H      -6.588509      1.078179     -2.172022
  H      -7.395399      2.645693     -0.418744
  H      -8.019153      3.303005      1.722384
  H      -7.009328     -0.518488      2.509459
  H     -10.644637     -6.844936      3.220645
  H     -10.448184     -5.550409      4.415722
  H      -9.732027     -7.140805      4.725490
  H      -8.832099     -5.178496      2.506819
  H      -8.222877     -6.815920      2.700035
  H      -7.728829     -6.033183      5.202254
  H      -9.048654     -3.883355      4.557419
  H      -7.523233     -3.344203      3.817227
  H      -6.902261     -4.235796      6.437610
  H      -8.268275     -1.409622      4.482199
  H      -7.883726      0.926905      5.156128
  H      -6.720413      1.481998      7.283453
  H      -5.581811      1.021227      9.279430
  H      -6.410220     -2.739471      8.153519
  H      -0.777103     -3.789050      6.682183
  H      -1.481955     -3.713600      8.312018
  H      -0.665624     -2.298976      7.628916
  H      -3.073868     -1.891321      7.496022
  H      -2.442939     -2.085748      5.862119
  H      -4.641463     -3.045123      6.246328
  H      -3.328883     -5.079625      8.127249
  H      -4.453080     -3.770687      8.529359
  H      -5.171709     -5.722993      6.449784
  H      -6.840715     -7.349029      6.738375
  H      -8.247606     -8.665386      8.301037
  H      -8.222820     -8.176400     10.740860
  H      -7.569117     -7.077917     12.686385
  H      -5.340732     -5.028989     10.052441
  N      -5.328835     -2.703545      3.654254
  H      -4.981989     -1.759198      3.880091
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.849525492133
  N      -3.584969     -4.138009      1.984579
  C      -3.084985     -5.341878      1.332420
  C      -2.551025     -6.294109      2.381897
  N      -3.556092     -6.457580      3.450716
  C      -4.638171     -7.386291      3.074196
  C      -5.889702     -7.064830      3.865334
  N      -6.202658     -5.628645      3.825338
  Mo     -4.651726     -4.372164      3.709739
  N      -3.524546     -4.493775      5.332398
  C      -2.450597     -5.486843      5.403569
  C      -2.929366     -6.778519      4.751130
  H      -2.168314     -5.703057      6.446311
  H      -1.537077     -5.120127      4.899579
  H      -3.689425     -7.247285      5.392585
  H      -2.105165     -7.504387      4.622499
  H      -6.716451     -7.669241      3.454597
  H      -5.771687     -7.406908      4.914875
  H      -4.842226     -7.232674      2.004952
  H      -4.336526     -8.441085      3.217766
  H      -2.263114     -5.107448      0.636117
  H      -3.866056     -5.842709      0.719723
  H      -1.654344     -5.852344      2.837914
  H      -2.273148     -7.272629      1.948420
  C      -2.596567     -1.298504     -0.383831
  C      -2.586890     -2.732358      0.144800
  C      -3.793938     -3.011429      1.058716
  C      -5.117952     -3.145238      0.242215
  N      -6.231185     -2.412079      0.842749
  C      -6.488786     -1.093161      0.492785
  C      -6.375189     -0.615491     -0.830849
  C      -6.709879      0.703285     -1.129511
  C      -7.157611      1.587800     -0.147503
  C      -7.271204      1.120338      1.170764
  S      -7.808340      2.168932      2.500867
  C      -6.938636     -0.197575      1.488950
  C      -9.932774     -6.364080      3.822392
  C      -8.617330     -5.911199      3.189744
  C      -7.608039     -5.412569      4.247827
  C      -7.949524     -3.967593      4.591293
  N      -7.473017     -3.567880      5.899345
  C      -7.329184     -2.252326      6.257985
  C      -7.773702     -1.187205      5.442342
  C      -7.554286      0.130755      5.838896
  C      -6.903265      0.442346      7.033440
  C      -6.487439     -0.613154      7.860659
  S      -5.656611     -0.341068      9.409017
  C      -6.711079     -1.937753      7.489411
  C      -1.313997     -3.139260      7.389032
  C      -2.632113     -2.620821      6.809591
  C      -3.749443     -3.636949      6.508821
  C      -4.162556     -4.459285      7.742348
  N      -5.300750     -5.288774      7.381562
  C      -5.994076     -6.077429      8.288509
  C      -6.832053     -7.106768      7.807924
  C      -7.614675     -7.845915      8.684364
  C      -7.582562     -7.600655     10.061541
  C      -6.740526     -6.591156     10.545767
  S      -6.615458     -6.202440     12.270573
  C      -5.947818     -5.835844      9.670433
  H      -1.745719     -1.115618     -1.055602
  H      -2.537638     -0.576932      0.444430
  H      -3.517931     -1.075103     -0.942165
  H      -1.664151     -2.902336      0.723934
  H      -2.565703     -3.436795     -0.703630
  H      -3.915960     -2.120849      1.693157
  H      -4.977171     -2.805280     -0.791535
  H      -5.393212     -4.210890      0.188092
  H      -6.224424     -2.539432      1.867145
  H      -6.057497     -1.281733     -1.632872
  H      -6.623849      1.052122     -2.160862
  H      -7.416050      2.616612     -0.399427
  H      -8.022819      3.271359      1.746529
  H      -7.011801     -0.551264      2.521926
  H     -10.620029     -6.786447      3.076043
  H     -10.453965     -5.530967      4.316467
  H      -9.745013     -7.130021      4.593768
  H      -8.787203     -5.102099      2.460953
  H      -8.178355     -6.743509      2.623232
  H      -7.766591     -6.021209      5.163052
  H      -9.047311     -3.858049      4.544097
  H      -7.516168     -3.312580      3.816898
  H      -6.908165     -4.233000      6.430615
  H      -8.276814     -1.389804      4.498064
  H      -7.896701      0.940488      5.191299
  H      -6.730983      1.479787      7.320811
  H      -5.585285      1.004697      9.307423
  H      -6.410897     -2.749747      8.154404
  H      -0.768167     -3.778067      6.681964
  H      -1.469058     -3.713510      8.314411
  H      -0.654575     -2.295487      7.640635
  H      -3.061859     -1.883251      7.509073
  H      -2.435894     -2.074951      5.873036
  H      -4.630744     -3.031639      6.252067
  H      -3.326828     -5.069148      8.136088
  H      -4.445438     -3.754845      8.539027
  H      -5.176860     -5.692447      6.452318
  H      -6.870173     -7.307467      6.736343
  H      -8.261377     -8.635309      8.296320
  H      -8.199251     -8.185350     10.744513
  H      -7.514946     -7.117775     12.697185
  H      -5.306505     -5.046852     10.063586
  N      -5.312148     -2.691896      3.657349
  H      -4.954440     -1.748428      3.871453
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.850133451133
  N      -3.583969     -4.139379      1.989658
  C      -3.080973     -5.347104      1.345638
  C      -2.551944     -6.294999      2.401446
  N      -3.559231     -6.453452      3.468382
  C      -4.643365     -7.379515      3.091951
  C      -5.896058     -7.048993      3.878867
  N      -6.197837     -5.610793      3.836827
  Mo     -4.643625     -4.361113      3.721223
  N      -3.519915     -4.485027      5.345469
  C      -2.451315     -5.482872      5.420511
  C      -2.936787     -6.773767      4.771016
  H      -2.170625     -5.697562      6.463958
  H      -1.534980     -5.123719      4.916338
  H      -3.702585     -7.234727      5.411310
  H      -2.117371     -7.505825      4.647226
  H      -6.726269     -7.646960      3.465304
  H      -5.783104     -7.391932      4.928376
  H      -4.843669     -7.230563      2.021434
  H      -4.346300     -8.434793      3.241167
  H      -2.255928     -5.117034      0.651754
  H      -3.860703     -5.849387      0.732580
  H      -1.655502     -5.852672      2.857508
  H      -2.274047     -7.275361      1.972014
  C      -2.605884     -1.320090     -0.408265
  C      -2.596678     -2.749301      0.133760
  C      -3.800141     -3.021221      1.054151
  C      -5.126610     -3.163696      0.244308
  N      -6.241378     -2.435731      0.849059
  C      -6.505875     -1.118065      0.496698
  C      -6.402852     -0.647186     -0.830348
  C      -6.739687      0.670044     -1.133349
  C      -7.182192      1.558546     -0.151743
  C      -7.285977      1.097024      1.169538
  S      -7.817197      2.150587      2.498131
  C      -6.948227     -0.218550      1.491752
  C      -9.924779     -6.328784      3.714884
  C      -8.591763     -5.863224      3.130547
  C      -7.610830     -5.387279      4.224301
  C      -7.949047     -3.944346      4.576548
  N      -7.479566     -3.557603      5.890739
  C      -7.331821     -2.245920      6.261694
  C      -7.776054     -1.171621      5.458821
  C      -7.555674      0.141723      5.870552
  C      -6.902173      0.439034      7.066984
  C      -6.483761     -0.626007      7.880803
  S      -5.647735     -0.371231      9.428371
  C      -6.709530     -1.945665      7.494935
  C      -1.307752     -3.143945      7.400791
  C      -2.623402     -2.615649      6.825735
  C      -3.744720     -3.626825      6.521042
  C      -4.162678     -4.446530      7.754150
  N      -5.304101     -5.270325      7.391819
  C      -5.991808     -6.066358      8.295950
  C      -6.844624     -7.083207      7.812632
  C      -7.617133     -7.830614      8.690129
  C      -7.561328     -7.608620     10.070318
  C      -6.705876     -6.611337     10.557198
  S      -6.551482     -6.251532     12.285246
  C      -5.923038     -5.846039      9.680798
  H      -1.755969     -1.144652     -1.083074
  H      -2.544265     -0.591415      0.413637
  H      -3.528912     -1.099995     -0.965943
  H      -1.672027     -2.915019      0.711726
  H      -2.577150     -3.461153     -0.708527
  H      -3.920795     -2.125702      1.681823
  H      -4.989775     -2.820402     -0.788872
  H      -5.393946     -4.230451      0.187250
  H      -6.222358     -2.555688      1.873509
  H      -6.088929     -1.317871     -1.629848
  H      -6.660832      1.015326     -2.166738
  H      -7.442895      2.586125     -0.406283
  H      -8.037031      3.249349      1.740506
  H      -7.009290     -0.565104      2.525838
  H     -10.591228     -6.731549      2.938521
  H     -10.458381     -5.508232      4.215498
  H      -9.758744     -7.114470      4.471356
  H      -8.742570     -5.039618      2.414267
  H      -8.135557     -6.683150      2.559721
  H      -7.801389     -6.004946      5.127565
  H      -9.046176     -3.829844      4.522803
  H      -7.506860     -3.285302      3.811228
  H      -6.917057     -4.228137      6.417206
  H      -8.283171     -1.362325      4.514031
  H      -7.899322      0.959529      5.233614
  H      -6.729979      1.473334      7.365938
  H      -5.577223      0.975997      9.341187
  H      -6.407948     -2.767525      8.146772
  H      -0.765527     -3.778392      6.687354
  H      -1.463924     -3.724769      8.321584
  H      -0.645305     -2.305129      7.658922
  H      -3.050464     -1.880377      7.528626
  H      -2.427059     -2.067329      5.890980
  H      -4.622316     -3.018505      6.260424
  H      -3.329843     -5.060480      8.146850
  H      -4.441477     -3.740467      8.550708
  H      -5.189351     -5.662266      6.455776
  H      -6.904363     -7.268909      6.739284
  H      -8.275643     -8.609089      8.299390
  H      -8.170553     -8.201095     10.753330
  H      -7.447864     -7.170807     12.711147
  H      -5.270990     -5.067754     10.077648
  N      -5.300216     -2.679296      3.665905
  H      -4.937342     -1.735418      3.869970
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.850691515456
  N      -3.582176     -4.144729      1.990658
  C      -3.080049     -5.357505      1.355080
  C      -2.555546     -6.301451      2.417035
  N      -3.563772     -6.452116      3.483449
  C      -4.652058     -7.374808      3.110436
  C      -5.904600     -7.033518      3.894298
  N      -6.195373     -5.593603      3.847144
  Mo     -4.636616     -4.352514      3.727422
  N      -3.516931     -4.478853      5.354024
  C      -2.452671     -5.480368      5.433093
  C      -2.944814     -6.771116      4.788160
  H      -2.173016     -5.693243      6.477129
  H      -1.534175     -5.127880      4.927997
  H      -3.715030     -7.223328      5.429260
  H      -2.130626     -7.509719      4.668480
  H      -6.738027     -7.626186      3.479882
  H      -5.797166     -7.374031      4.945046
  H      -4.850218     -7.232111      2.038713
  H      -4.360373     -8.430616      3.266878
  H      -2.252303     -5.133188      0.662467
  H      -3.859485     -5.861098      0.742944
  H      -1.658154     -5.859106      2.871459
  H      -2.279490     -7.284624      1.992786
  C      -2.607950     -1.345745     -0.432499
  C      -2.599080     -2.769744      0.121167
  C      -3.800557     -3.033007      1.046770
  C      -5.128857     -3.181280      0.240252
  N      -6.246163     -2.460863      0.849019
  C      -6.515039     -1.142415      0.501242
  C      -6.421284     -0.670024     -0.825830
  C      -6.761212      0.647268     -1.124327
  C      -7.197373      1.534248     -0.138487
  C      -7.293180      1.070538      1.182522
  S      -7.817909      2.120998      2.515343
  C      -6.953187     -0.245806      1.500996
  C      -9.918662     -6.286123      3.618343
  C      -8.571243     -5.812804      3.076254
  C      -7.614517     -5.359707      4.201186
  C      -7.949737     -3.918299      4.562761
  N      -7.490287     -3.542288      5.883122
  C      -7.339689     -2.233423      6.262387
  C      -7.777978     -1.153195      5.464539
  C      -7.558151      0.156712      5.887487
  C      -6.909863      0.444116      7.089312
  C      -6.495336     -0.627543      7.897070
  S      -5.667194     -0.385750      9.450656
  C      -6.721632     -1.943710      7.500340
  C      -1.308833     -3.136337      7.406879
  C      -2.626936     -2.607330      6.837430
  C      -3.745975     -3.620699      6.528616
  C      -4.165312     -4.439449      7.760901
  N      -5.306037     -5.263487      7.397813
  C      -5.985717     -6.066059      8.301643
  C      -6.849894     -7.074581      7.820718
  C      -7.608060     -7.829029      8.704695
  C      -7.528678     -7.623180     10.085977
  C      -6.663089     -6.634336     10.569808
  S      -6.478598     -6.294545     12.299745
  C      -5.893492     -5.861702      9.688240
  H      -1.758808     -1.178012     -1.110045
  H      -2.544110     -0.610160      0.383349
  H      -3.531279     -1.129222     -0.989932
  H      -1.673723     -2.932022      0.698250
  H      -2.581520     -3.488574     -0.715433
  H      -3.917880     -2.133304      1.669223
  H      -4.994905     -2.832211     -0.791465
  H      -5.388479     -4.250122      0.178478
  H      -6.219101     -2.579133      1.874578
  H      -6.111229     -1.340061     -1.627504
  H      -6.689635      0.994769     -2.157127
  H      -7.459516      2.562276     -0.389758
  H      -8.041611      3.220849      1.760884
  H      -7.010177     -0.593748      2.536560
  H     -10.565423     -6.670202      2.816625
  H     -10.462933     -5.475240      4.123315
  H      -9.772790     -7.088835      4.360377
  H      -8.705135     -4.976402      2.370807
  H      -8.102578     -6.623400      2.501045
  H      -7.833824     -5.986130      5.092436
  H      -9.045958     -3.799480      4.500732
  H      -7.498593     -3.255958      3.805734
  H      -6.932862     -4.217037      6.408479
  H      -8.282828     -1.336263      4.517050
  H      -7.898829      0.979630      5.256711
  H      -6.739646      1.475759      7.397610
  H      -5.597081      0.962544      9.375588
  H      -6.424975     -2.773314      8.145435
  H      -0.765183     -3.762462      6.687187
  H      -1.461430     -3.726348      8.321999
  H      -0.650200     -2.296695      7.671322
  H      -3.055938     -1.877445      7.544666
  H      -2.434495     -2.053134      5.905494
  H      -4.623934     -3.013850      6.264739
  H      -3.332743     -5.052508      8.155533
  H      -4.444611     -3.731730      8.555855
  H      -5.198499     -5.646998      6.457605
  H      -6.930139     -7.249752      6.747082
  H      -8.275458     -8.600127      8.316166
  H      -8.127788     -8.221363     10.772308
  H      -7.366377     -7.219048     12.730292
  H      -5.232126     -5.091257     10.084101
  N      -5.284420     -2.667096      3.665305
  H      -4.913355     -1.722954      3.853654
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.851208463452
  N      -3.574889     -4.146632      1.993255
  C      -3.067095     -5.363634      1.370227
  C      -2.549055     -6.301424      2.441518
  N      -3.561730     -6.446410      3.503297
  C      -4.652859     -7.364419      3.126966
  C      -5.908319     -7.014619      3.903152
  N      -6.184330     -5.572563      3.857790
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  N      -3.507855     -4.468573      5.368432
  C      -2.452059     -5.477870      5.455104
  C      -2.951699     -6.766891      4.811794
  H      -2.179282     -5.690693      6.501016
  H      -1.527835     -5.134969      4.953911
  H      -3.729604     -7.208916      5.450573
  H      -2.144255     -7.513885      4.698313
  H      -6.744337     -7.597306      3.479654
  H      -5.812821     -7.358292      4.953862
  H      -4.844636     -7.224707      2.053735
  H      -4.367272     -8.421142      3.288834
  H      -2.233390     -5.143450      0.683367
  H      -3.841352     -5.871641      0.755410
  H      -1.653712     -5.856389      2.897545
  H      -2.270412     -7.286811      2.024062
  C      -2.621540     -1.374923     -0.471313
  C      -2.610173     -2.792340      0.099677
  C      -3.804385     -3.045459      1.037476
  C      -5.138413     -3.205529      0.242208
  N      -6.256338     -2.493176      0.856939
  C      -6.535452     -1.176706      0.506272
  C      -6.457555     -0.710152     -0.823706
  C      -6.806388      0.604345     -1.123612
  C      -7.237985      1.493034     -0.136905
  C      -7.318549      1.034511      1.186303
  S      -7.839924      2.085893      2.519412
  C      -6.967321     -0.278759      1.506460
  C      -9.901247     -6.236303      3.508674
  C      -8.535352     -5.758619      3.016028
  C      -7.609562     -5.326906      4.174584
  C      -7.940794     -3.885950      4.545461
  N      -7.499430     -3.526590      5.877680
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  C      -7.779522     -1.131437      5.488462
  C      -7.557811      0.172455      5.929601
  C      -6.908181      0.442611      7.134721
  C      -6.493801     -0.640613      7.927872
  S      -5.661518     -0.420922      9.481859
  C      -6.723560     -1.950853      7.513776
  C      -1.300473     -3.144583      7.425626
  C      -2.613646     -2.603505      6.857526
  C      -3.738098     -3.609399      6.541645
  C      -4.168018     -4.425594      7.771190
  N      -5.315710     -5.236951      7.403283
  C      -5.991449     -6.048071      8.301714
  C      -6.878531     -7.035687      7.816967
  C      -7.625975     -7.800556      8.703270
  C      -7.515386     -7.626093     10.085726
  C      -6.627779     -6.657479     10.572598
  S      -6.404125     -6.359096     12.304842
  C      -5.868213     -5.873827      9.690972
  H      -1.774464     -1.216728     -1.153842
  H      -2.553681     -0.628894      0.335206
  H      -3.546801     -1.164470     -1.028228
  H      -1.681265     -2.948372      0.672779
  H      -2.598047     -3.521861     -0.728088
  H      -3.917457     -2.139878      1.652435
  H      -5.012269     -2.854480     -0.789910
  H      -5.386264     -4.276790      0.179871
  H      -6.215941     -2.603516      1.883536
  H      -6.151058     -1.382654     -1.625092
  H      -6.745651      0.948745     -2.158060
  H      -7.507803      2.518557     -0.389429
  H      -8.071724      3.182625      1.763794
  H      -7.011010     -0.620699      2.544301
  H     -10.523374     -6.598653      2.678636
  H     -10.457054     -5.433662      4.015615
  H      -9.783104     -7.057695      4.234245
  H      -8.645539     -4.912262      2.317850
  H      -8.051028     -6.562915      2.442739
  H      -7.862813     -5.959888      5.051801
  H      -9.035638     -3.759881      4.469066
  H      -7.473340     -3.218239      3.800331
  H      -6.944400     -4.207889      6.398432
  H      -8.285518     -1.301163      4.538970
  H      -7.895992      1.005075      5.309607
  H      -6.735819      1.470427      7.456241
  H      -5.593983      0.928445      9.428530
  H      -6.425709     -2.791786      8.143274
  H      -0.759762     -3.768628      6.701861
  H      -1.457945     -3.741215      8.335708
  H      -0.638656     -2.309644      7.696426
  H      -3.039908     -1.874375      7.567459
  H      -2.416528     -2.045688      5.928614
  H      -4.611380     -2.997596      6.273862
  H      -3.343124     -5.045938      8.169263
  H      -4.443132     -3.714845      8.565288
  H      -5.219238     -5.609603      6.456844
  H      -6.986127     -7.186879      6.742122
  H      -8.312549     -8.554700      8.312655
  H      -8.108165     -8.233281     10.771048
  H      -7.294901     -7.284393     12.733143
  H      -5.188595     -5.120605     10.089198
  N      -5.261203     -2.651364      3.671761
  H      -4.887665     -1.706085      3.846603
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.851719769615
  N      -3.573137     -4.151115      1.994689
  C      -3.065445     -5.372499      1.381448
  C      -2.551856     -6.305033      2.459362
  N      -3.567407     -6.441617      3.519346
  C      -4.662395     -7.356538      3.145469
  C      -5.918152     -6.996953      3.916138
  N      -6.184285     -5.552869      3.866450
  Mo     -4.616023     -4.329604      3.740936
  N      -3.507457     -4.457818      5.376507
  C      -2.455705     -5.470674      5.468272
  C      -2.961197     -6.759909      4.830226
  H      -2.184869     -5.681256      6.515104
  H      -1.529709     -5.133096      4.966733
  H      -3.741931     -7.193429      5.471166
  H      -2.158362     -7.512383      4.720537
  H      -6.756854     -7.574186      3.490403
  H      -5.830105     -7.338077      4.968281
  H      -4.850597     -7.222081      2.070907
  H      -4.382157     -8.413612      3.314536
  H      -2.229185     -5.157497      0.695688
  H      -3.838188     -5.883461      0.767212
  H      -1.657013     -5.858948      2.915338
  H      -2.273578     -7.293221      2.048422
  C      -2.618244     -1.406773     -0.498165
  C      -2.609685     -2.819309      0.085441
  C      -3.802882     -3.058993      1.028661
  C      -5.138302     -3.224188      0.236386
  N      -6.259049     -2.519024      0.855576
  C      -6.542978     -1.202821      0.505249
  C      -6.472185     -0.735669     -0.825286
  C      -6.825291      0.578265     -1.124078
  C      -7.255778      1.465542     -0.135527
  C      -7.330660      1.006706      1.188260
  S      -7.851931      2.056002      2.523505
  C      -6.972989     -0.305944      1.506930
  C      -9.897239     -6.176590      3.418091
  C      -8.516612     -5.705814      2.967658
  C      -7.613736     -5.297195      4.154534
  C      -7.938907     -3.857714      4.534772
  N      -7.508537     -3.511223      5.873874
  C      -7.350182     -2.209940      6.279779
  C      -7.776834     -1.112622      5.500075
  C      -7.554107      0.186937      5.953026
  C      -6.913969      0.445461      7.166195
  C      -6.508628     -0.644929      7.954069
  S      -5.687707     -0.440651      9.516306
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  C      -1.305929     -3.131339      7.430611
  C      -2.622562     -2.592045      6.868585
  C      -3.743894     -3.599661      6.548995
  C      -4.175614     -4.416763      7.777181
  N      -5.321687     -5.230870      7.411218
  C      -5.985570     -6.051531      8.309991
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  C      -7.479714     -7.652317     10.099360
  C      -6.580840     -6.693238     10.583169
  S      -6.321953     -6.421576     12.315059
  C      -5.835676     -5.899147      9.699335
  H      -1.771924     -1.257882     -1.183854
  H      -2.546420     -0.653516      0.300532
  H      -3.543454     -1.198329     -1.056125
  H      -1.679707     -2.973397      0.657367
  H      -2.603192     -3.556922     -0.734505
  H      -3.912882     -2.147195      1.634235
  H      -5.017892     -2.869866     -0.794806
  H      -5.380304     -4.297406      0.172128
  H      -6.211581     -2.624498      1.880558
  H      -6.168153     -1.407442     -1.627883
  H      -6.769706      0.922976     -2.159137
  H      -7.530049      2.490321     -0.387528
  H      -8.087327      3.153120      1.768618
  H      -7.009104     -0.646768      2.544342
  H     -10.502340     -6.517060      2.565421
  H     -10.455740     -5.375984      3.924427
  H      -9.804991     -7.012406      4.131001
  H      -8.601327     -4.849783      2.277861
  H      -8.026583     -6.506777      2.395740
  H      -7.891086     -5.937845      5.019367
  H      -9.031665     -3.725703      4.446735
  H      -7.460658     -3.188464      3.799909
  H      -6.958555     -4.196701      6.392334
  H      -8.275803     -1.274340      4.545501
  H      -7.883605      1.025915      5.336336
  H      -6.741169      1.469878      7.497593
  H      -5.618110      0.909693      9.477318
  H      -6.446532     -2.797664      8.150473
  H      -0.763459     -3.747396      6.701244
  H      -1.460148     -3.736848      8.336007
  H      -0.647256     -2.295272      7.706925
  H      -3.050353     -1.868762      7.583929
  H      -2.427788     -2.027229      5.943189
  H      -4.617866     -2.988455      6.280013
  H      -3.349641     -5.035429      8.177118
  H      -4.453164     -3.706552      8.571134
  H      -5.231693     -5.596582      6.461232
  H      -7.015152     -7.161620      6.752873
  H      -8.312888     -8.551915      8.328114
  H      -8.060782     -8.268091     10.786569
  H      -7.197564     -7.358422     12.745793
  H      -5.144589     -5.155674     10.095874
  N      -5.246700     -2.637126      3.668178
  H      -4.866746     -1.691288      3.825436
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.852239250929
  N      -3.565114     -4.156861      1.995607
  C      -3.053834     -5.382514      1.394525
  C      -2.547438     -6.308975      2.481331
  N      -3.568604     -6.437486      3.537176
  C      -4.667503     -7.347150      3.161092
  C      -5.925515     -6.977013      3.922847
  N      -6.177178     -5.529823      3.872626
  Mo     -4.601666     -4.318707      3.745758
  N      -3.500586     -4.447933      5.387529
  C      -2.456569     -5.467998      5.486762
  C      -2.970036     -6.755768      4.851603
  H      -2.191805     -5.677411      6.535347
  H      -1.526134     -5.138750      4.988162
  H      -3.756718     -7.179223      5.491993
  H      -2.173526     -7.515731      4.747538
  H      -6.766828     -7.544617      3.489059
  H      -5.850284     -7.319232      4.975560
  H      -4.848817     -7.215411      2.084980
  H      -4.394380     -8.405145      3.335777
  H      -2.212575     -5.172788      0.713096
  H      -3.822183     -5.897362      0.777975
  H      -1.654501     -5.861449      2.939593
  H      -2.267854     -7.299829      2.077783
  C      -2.623902     -1.441297     -0.533865
  C      -2.612014     -2.846607      0.066050
  C      -3.800049     -3.075400      1.018525
  C      -5.138025     -3.248712      0.232507
  N      -6.261603     -2.553525      0.858108
  C      -6.558407     -1.239646      0.508246
  C      -6.498695     -0.771221     -0.822344
  C      -6.864523      0.539922     -1.117901
  C      -7.296963      1.422938     -0.126640
  C      -7.361715      0.962715      1.197279
  S      -7.886034      2.005556      2.536182
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  C      -9.885556     -6.100376      3.318790
  C      -8.486453     -5.642263      2.914857
  C      -7.610221     -5.259594      4.130440
  C      -7.926719     -3.821096      4.522886
  N      -7.513159     -3.491575      5.871107
  C      -7.351340     -2.193836      6.289709
  C      -7.770473     -1.089154      5.516291
  C      -7.547569      0.205562      5.981940
  C      -6.915380      0.451607      7.202010
  C      -6.517669     -0.646403      7.983179
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  C      -6.746607     -1.947937      7.543025
  C      -1.304871     -3.126633      7.445420
  C      -2.621707     -2.585150      6.885025
  C      -3.742517     -3.590647      6.559402
  C      -4.181791     -4.408454      7.784291
  N      -5.330080     -5.218282      7.416503
  C      -5.986531     -6.048248      8.312520
  C      -6.902570     -7.008404      7.830191
  C      -7.620195     -7.799100      8.720304
  C      -7.455310     -7.671245     10.102147
  C      -6.542271     -6.725432     10.585147
  S      -6.249078     -6.484882     12.316836
  C      -5.809622     -5.921131      9.701120
  H      -1.780115     -1.299904     -1.224161
  H      -2.549908     -0.678254      0.255070
  H      -3.550201     -1.240581     -1.092230
  H      -1.679071     -2.993360      0.634640
  H      -2.610957     -3.594713     -0.744218
  H      -3.908411     -2.156981      1.614644
  H      -5.025165     -2.891295     -0.798347
  H      -5.372206     -4.323992      0.165988
  H      -6.208096     -2.655204      1.883229
  H      -6.194509     -1.439567     -1.627701
  H      -6.817892      0.885029     -2.152865
  H      -7.581788      2.445277     -0.376865
  H      -8.129101      3.103466      1.784549
  H      -7.018503     -0.688908      2.550522
  H     -10.471779     -6.414303      2.443046
  H     -10.445547     -5.300397      3.824744
  H      -9.825400     -6.952124      4.015944
  H      -8.537424     -4.777053      2.233428
  H      -7.990529     -6.443075      2.347972
  H      -7.916798     -5.908153      4.979297
  H      -9.016968     -3.679708      4.420551
  H      -7.433641     -3.147631      3.801956
  H      -6.965442     -4.181011      6.384907
  H      -8.263142     -1.242432      4.557107
  H      -7.870454      1.050465      5.370206
  H      -6.742522      1.472080      7.543935
  H      -5.639028      0.891223      9.530929
  H      -6.460779     -2.801073      8.161133
  H      -0.761139     -3.737997      6.713045
  H      -1.460337     -3.738806      8.346379
  H      -0.646735     -2.292120      7.727802
  H      -3.049643     -1.865115      7.603598
  H      -2.424682     -2.014987      5.963132
  H      -4.614722     -2.977533      6.288100
  H      -3.359208     -5.030408      8.187129
  H      -4.459872     -3.698784      8.579021
  H      -5.247657     -5.575733      6.462912
  H      -7.054229     -7.119457      6.755913
  H      -8.328014     -8.533929      8.331502
  H      -8.026312     -8.296099     10.789380
  H      -7.117394     -7.427895     12.747900
  H      -5.105127     -5.189546     10.096193
  N      -5.219846     -2.621898      3.666445
  H      -4.833733     -1.676029      3.805975
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.852758044141
  N      -3.553514     -4.163502      1.995309
  C      -3.038107     -5.393941      1.407550
  C      -2.540070     -6.313120      2.504523
  N      -3.567486     -6.432026      3.556216
  C      -4.670483     -7.336171      3.177785
  C      -5.930917     -6.953685      3.929583
  N      -6.166542     -5.502908      3.877529
  Mo     -4.582093     -4.306736      3.749911
  N      -3.489862     -4.435942      5.398863
  C      -2.454218     -5.463650      5.506341
  C      -2.976646     -6.749795      4.874173
  H      -2.196112     -5.671498      6.556784
  H      -1.519056     -5.143496      5.011084
  H      -3.769743     -7.162444      5.513790
  H      -2.186922     -7.517598      4.776314
  H      -6.774907     -7.511458      3.487804
  H      -5.869463     -7.296123      4.983096
  H      -4.844051     -7.207674      2.100034
  H      -4.405268     -8.395044      3.358684
  H      -2.191731     -5.190635      0.730516
  H      -3.802003     -5.912779      0.788843
  H      -1.649203     -5.864099      2.965242
  H      -2.259573     -7.307111      2.109571
  C      -2.630776     -1.477956     -0.573916
  C      -2.613893     -2.875405      0.043548
  C      -3.795300     -3.094224      1.006608
  C      -5.135429     -3.278540      0.228210
  N      -6.262945     -2.596172      0.861370
  C      -6.578633     -1.286693      0.511045
  C      -6.531189     -0.818015     -0.819737
  C      -6.916613      0.487945     -1.113369
  C      -7.356235      1.365383     -0.120421
  C      -7.408704      0.904901      1.203913
  S      -7.940723      1.940288      2.545382
  C      -7.019378     -0.399527      1.517491
  C      -9.869354     -6.003829      3.216578
  C      -8.449295     -5.567056      2.863050
  C      -7.601577     -5.215263      4.107258
  C      -7.907083     -3.778382      4.514390
  N      -7.514141     -3.470196      5.873770
  C      -7.348649     -2.176972      6.307780
  C      -7.757856     -1.063249      5.541908
  C      -7.532326      0.225749      6.021045
  C      -6.908584      0.457253      7.248100
  C      -6.522285     -0.649613      8.021988
  S      -5.721669     -0.482392      9.600131
  C      -6.752853     -1.946271      7.567881
  C      -1.304123     -3.119503      7.465704
  C      -2.620026     -2.576409      6.903620
  C      -3.739180     -3.580284      6.570200
  C      -4.186821     -4.400282      7.790581
  N      -5.337683     -5.204722      7.419435
  C      -5.988716     -6.044655      8.310255
  C      -6.924656     -6.983242      7.825774
  C      -7.634515     -7.785393      8.711951
  C      -7.442612     -7.688083     10.093296
  C      -6.511153     -6.761047     10.578324
  S      -6.184835     -6.558489     12.309550
  C      -5.785888     -5.947146      9.697324
  H      -1.790727     -1.343318     -1.269924
  H      -2.554220     -0.704470      0.204531
  H      -3.559108     -1.286462     -1.131765
  H      -1.676965     -3.013168      0.607684
  H      -2.619051     -3.634750     -0.756299
  H      -3.903561     -2.168518      1.592191
  H      -5.033059     -2.917798     -0.802571
  H      -5.360695     -4.355705      0.160127
  H      -6.203963     -2.693588      1.886063
  H      -6.222512     -1.481341     -1.627959
  H      -6.879149      0.832479     -2.149046
  H      -7.656553      2.383479     -0.370070
  H      -8.196103      3.037360      1.796325
  H      -7.036867     -0.742291      2.556109
  H     -10.435557     -6.286467      2.317684
  H     -10.427951     -5.202145      3.721733
  H      -9.847537     -6.871784      3.895425
  H      -8.458640     -4.692244      2.191737
  H      -7.950361     -6.370919      2.302418
  H      -7.938031     -5.872564      4.937447
  H      -8.994177     -3.624704      4.396004
  H      -7.396220     -3.098639      3.811024
  H      -6.967335     -4.164474      6.382254
  H      -8.243241     -1.206776      4.577628
  H      -7.845836      1.077449      5.414437
  H      -6.732465      1.473384      7.600821
  H      -5.654067      0.867934      9.595412
  H      -6.474072     -2.805662      8.180941
  H      -0.758347     -3.727679      6.732129
  H      -1.462604     -3.736369      8.363107
  H      -0.646174     -2.286896      7.754217
  H      -3.048953     -1.858913      7.624079
  H      -2.418952     -2.001904      5.985122
  H      -4.609493     -2.965699      6.295840
  H      -3.368085     -5.026418      8.195388
  H      -4.465448     -3.693036      8.587689
  H      -5.262930     -5.553781      6.462311
  H      -7.097789     -7.066094      6.751978
  H      -8.357674     -8.504224      8.321361
  H      -8.007876     -8.321278     10.778133
  H      -7.049279     -7.506738     12.737033
  H      -5.065572     -5.231117     10.092518
  N      -5.186254     -2.605469      3.664627
  H      -4.794372     -1.659817      3.785788
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.853177571313
  N      -3.542067     -4.169384      1.994336
  C      -3.023210     -5.404377      1.418632
  C      -2.534470     -6.317228      2.525024
  N      -3.567710     -6.426753      3.572522
  C      -4.674773     -7.324924      3.190945
  C      -5.937308     -6.930396      3.933411
  N      -6.156537     -5.476789      3.880242
  Mo     -4.562258     -4.295127      3.754060
  N      -3.478998     -4.425095      5.409501
  C      -2.452218     -5.460893      5.523643
  C      -2.983910     -6.744951      4.893547
  H      -2.199537     -5.667661      6.575505
  H      -1.512680     -5.150167      5.030939
  H      -3.783197     -7.147923      5.531661
  H      -2.200707     -7.520094      4.801138
  H      -6.784023     -7.477814      3.483895
  H      -5.888611     -7.273756      4.986977
  H      -4.841213     -7.198915      2.111797
  H      -4.417624     -8.384846      3.376754
  H      -2.171588     -5.207380      0.746324
  H      -3.783339     -5.925827      0.797513
  H      -1.645155     -5.867741      2.988265
  H      -2.254371     -7.314366      2.137889
  C      -2.637348     -1.514044     -0.614240
  C      -2.616167     -2.903162      0.021591
  C      -3.790879     -3.111179      0.995453
  C      -5.134302     -3.305407      0.226940
  N      -6.262538     -2.631182      0.867738
  C      -6.596488     -1.326576      0.515329
  C      -6.562461     -0.860358     -0.816180
  C      -6.966648      0.440046     -1.109949
  C      -7.412173      1.313519     -0.116510
  C      -7.450998      0.854994      1.208858
  S      -7.991414      1.884132      2.552252
  C      -7.042397     -0.442914      1.522161
  C      -9.849517     -5.913666      3.117909
  C      -8.411203     -5.500453      2.812687
  C      -7.592486     -5.173520      4.082082
  C      -7.890279     -3.738957      4.501062
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  C      -7.349430     -2.163187      6.320852
  C      -7.748826     -1.038735      5.565251
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  C      -6.907849      0.458282      7.295467
  C      -6.532265     -0.658932      8.059112
  S      -5.742356     -0.513917      9.644756
  C      -6.763103     -1.949654      7.587934
  C      -1.303449     -3.119808      7.488197
  C      -2.615592     -2.570864      6.923416
  C      -3.734536     -3.571318      6.580843
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  N      -5.346542     -5.188794      7.422941
  C      -5.991718     -6.036966      8.311050
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  C      -6.478857     -6.788318     10.575088
  S      -6.120984     -6.618148     12.303697
  C      -5.763252     -5.964906      9.695732
  H      -1.801298     -1.387601     -1.316490
  H      -2.556877     -0.730086      0.153289
  H      -3.568503     -1.330563     -1.170153
  H      -1.674955     -3.032929      0.580685
  H      -2.627926     -3.673507     -0.767663
  H      -3.897477     -2.178922      1.571126
  H      -5.042770     -2.943112     -0.804305
  H      -5.351792     -4.383855      0.159091
  H      -6.195390     -2.722687      1.891765
  H      -6.250960     -1.520478     -1.625732
  H      -6.939677      0.782094     -2.146460
  H      -7.728220      2.326568     -0.366471
  H      -8.259330      2.978959      1.804622
  H      -7.046716     -0.784058      2.561163
  H     -10.395361     -6.168318      2.198276
  H     -10.406436     -5.109568      3.620921
  H      -9.865595     -6.794423      3.779796
  H      -8.382444     -4.620865      2.148478
  H      -7.909577     -6.309454      2.261747
  H      -7.955973     -5.837196      4.895342
  H      -8.973988     -3.573274      4.367779
  H      -7.362641     -3.054468      3.814892
  H      -6.968637     -4.149763      6.371391
  H      -8.226400     -1.169895      4.595369
  H      -7.826500      1.103524      5.460812
  H      -6.729712      1.469411      7.661286
  H      -5.674686      0.836399      9.658887
  H      -6.490636     -2.816315      8.193430
  H      -0.756919     -3.726776      6.754103
  H      -1.467144     -3.739563      8.382439
  H      -0.643678     -2.291028      7.782704
  H      -3.044919     -1.855269      7.645359
  H      -2.409142     -1.992950      6.008458
  H      -4.601901     -2.954422      6.302778
  H      -3.375943     -5.025295      8.200722
  H      -4.465936     -3.687879      8.597432
  H      -5.281328     -5.528978      6.461922
  H      -7.139385     -7.016674      6.755536
  H      -8.380179     -8.476335      8.321739
  H      -7.983011     -8.340570     10.773864
  H      -6.983989     -7.568802     12.730241
  H      -5.029560     -5.261701     10.089327
  N      -5.154444     -2.589704      3.666915
  H      -4.758847     -1.643859      3.771689
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.853493092170
  N      -3.538221     -4.171184      1.995359
  C      -3.019377     -5.410235      1.428004
  C      -2.538820     -6.319757      2.540388
  N      -3.575388     -6.420992      3.585201
  C      -4.685990     -7.314482      3.203732
  C      -5.948581     -6.909767      3.941669
  N      -6.155709     -5.454669      3.886570
  Mo     -4.554524     -4.282939      3.758808
  N      -3.477527     -4.417162      5.417649
  C      -2.456163     -5.457455      5.534619
  C      -2.995737     -6.739947      4.907777
  H      -2.203491     -5.662559      6.586710
  H      -1.515037     -5.153782      5.040584
  H      -3.799401     -7.135206      5.545138
  H      -2.218137     -7.521009      4.818756
  H      -6.797619     -7.450129      3.488091
  H      -5.907568     -7.253092      4.995505
  H      -4.849436     -7.192077      2.123756
  H      -4.434994     -8.375056      3.394060
  H      -2.163762     -5.218815      0.759213
  H      -3.778282     -5.931671      0.805389
  H      -1.649163     -5.871892      3.004432
  H      -2.261519     -7.319627      2.158363
  C      -2.632020     -1.542046     -0.639940
  C      -2.614361     -2.925342      0.009336
  C      -3.787349     -3.120936      0.988016
  C      -5.131766     -3.320260      0.223587
  N      -6.259526     -2.647419      0.866211
  C      -6.600258     -1.346052      0.504971
  C      -6.572473     -0.889304     -0.830254
  C      -6.986620      0.406304     -1.132710
  C      -7.437238      1.283606     -0.144400
  C      -7.468179      0.834802      1.184234
  S      -8.014305      1.868508      2.521538
  C      -7.047783     -0.457348      1.506123
  C      -9.839428     -5.841268      3.044321
  C      -8.389361     -5.445648      2.776644
  C      -7.592091     -5.142073      4.065933
  C      -7.886834     -3.711708      4.498925
  N      -7.524636     -3.442196      5.876017
  C      -7.356818     -2.158733      6.340489
  C      -7.752372     -1.026512      5.594862
  C      -7.526104      0.251092      6.103459
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  C      -6.543155     -0.671897      8.095483
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  C      -6.775095     -1.957900      7.611576
  C      -1.311532     -3.107135      7.494656
  C      -2.628026     -2.561448      6.937052
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  C      -4.193587     -4.392963      7.802896
  N      -5.348080     -5.191043      7.429664
  C      -5.982972     -6.045717      8.318709
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  C      -7.394001     -7.724147     10.102766
  C      -6.436873     -6.821733     10.582271
  S      -6.051154     -6.671936     12.307028
  C      -5.731852     -5.990715      9.700380
  H      -1.796479     -1.425190     -1.344684
  H      -2.547237     -0.751143      0.120233
  H      -3.563876     -1.360320     -1.196043
  H      -1.671852     -3.053241      0.566883
  H      -2.631184     -3.703218     -0.772453
  H      -3.890514     -2.183306      1.555672
  H      -5.043095     -2.955384     -0.807040
  H      -5.343610     -4.399830      0.153983
  H      -6.184257     -2.729116      1.889641
  H      -6.257582     -1.553279     -1.635420
  H      -6.963983      0.741400     -2.171800
  H      -7.761779      2.292492     -0.400719
  H      -8.290452      2.957148      1.767144
  H      -7.042856     -0.788993      2.547538
  H     -10.368933     -6.071583      2.108811
  H     -10.395590     -5.038095      3.549578
  H      -9.883942     -6.733185      3.689330
  H      -8.336763     -4.561190      2.120575
  H      -7.886568     -6.256293      2.229016
  H      -7.974703     -5.813462      4.864654
  H      -8.968305     -3.538724      4.358358
  H      -7.349754     -3.022086      3.826080
  H      -6.975603     -4.145625      6.369570
  H      -8.228017     -1.147535      4.622686
  H      -7.827431      1.116773      5.510314
  H      -6.735069      1.460909      7.716706
  H      -5.690646      0.807650      9.712220
  H      -6.505710     -2.830609      8.209111
  H      -0.763891     -3.706510      6.755370
  H      -1.468702     -3.732359      8.386194
  H      -0.655227     -2.276645      7.791734
  H      -3.060772     -1.853875      7.664593
  H      -2.427744     -1.976719      6.025009
  H      -4.611167     -2.954642      6.310275
  H      -3.376245     -5.023150      8.203747
  H      -4.470012     -3.691024      8.605701
  H      -5.291423     -5.525907      6.466173
  H      -7.162399     -7.002267      6.771181
  H      -8.380277     -8.476653      8.341382
  H      -7.944237     -8.369651     10.788300
  H      -6.905645     -7.628738     12.736096
  H      -4.988842     -5.295958     10.091035
  N      -5.137939     -2.574788      3.669714
  H      -4.737934     -1.629043      3.754650
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.853732616138
  N      -3.529942     -4.174593      2.001425
  C      -3.007348     -5.416185      1.442191
  C      -2.537741     -6.322670      2.561380
  N      -3.581422     -6.416527      3.600055
  C      -4.694103     -7.304654      3.211929
  C      -5.960130     -6.890079      3.938889
  N      -6.152635     -5.433053      3.884904
  Mo     -4.541674     -4.272800      3.766932
  N      -3.472479     -4.408722      5.431152
  C      -2.461077     -5.458220      5.552479
  C      -3.009422     -6.737707      4.925957
  H      -2.212351     -5.663422      6.605500
  H      -1.516061     -5.163982      5.060202
  H      -3.818585     -7.126142      5.560687
  H      -2.236988     -7.524561      4.841396
  H      -6.810423     -7.420275      3.476249
  H      -5.931750     -7.236644      4.991770
  H      -4.848611     -7.183651      2.130455
  H      -4.450355     -8.366143      3.406186
  H      -2.145964     -5.228327      0.779857
  H      -3.762378     -5.937417      0.814709
  H      -1.649852     -5.876245      3.030190
  H      -2.261564     -7.325091      2.185109
  C      -2.636332     -1.567079     -0.660593
  C      -2.614959     -2.943919      0.002070
  C      -3.783789     -3.131771      0.987699
  C      -5.130580     -3.338311      0.230067
  N      -6.257256     -2.665717      0.874676
  C      -6.617057     -1.372434      0.506689
  C      -6.600664     -0.922174     -0.830015
  C      -7.034610      0.366302     -1.136595
  C      -7.493056      1.242105     -0.151232
  C      -7.511435      0.799052      1.179642
  S      -8.062357      1.830305      2.515636
  C      -7.072893     -0.485336      1.505382
  C      -9.826164     -5.759322      2.958443
  C      -8.361535     -5.393859      2.732081
  C      -7.589050     -5.107687      4.040157
  C      -7.875976     -3.679618      4.479508
  N      -7.525868     -3.424718      5.861457
  C      -7.355163     -2.144903      6.336778
  C      -7.740988     -1.002939      5.600325
  C      -7.512149      0.269097      6.122128
  C      -6.908389      0.456257      7.366283
  C      -6.546470     -0.677673      8.110688
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  C      -6.779343     -1.958013      7.612203
  C      -1.310749     -3.118919      7.515490
  C      -2.621163     -2.561328      6.957740
  C      -3.738005     -3.560713      6.604186
  C      -4.195264     -4.386945      7.815032
  N      -5.354528     -5.179045      7.442145
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  C      -7.365291     -7.747283     10.107824
  C      -6.404754     -6.849309     10.587999
  S      -6.000396     -6.718542     12.308953
  C      -5.710973     -6.005910      9.709298
  H      -1.805008     -1.456696     -1.371105
  H      -2.547211     -0.768800      0.091445
  H      -3.571453     -1.390670     -1.212660
  H      -1.669306     -3.066221      0.555560
  H      -2.636228     -3.729266     -0.772337
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  H      -5.048009     -2.974283     -0.801321
  H      -5.341065     -4.418404      0.163829
  H      -6.177275     -2.738725      1.898714
  H      -6.279056     -1.584123     -1.634640
  H      -7.019155      0.696865     -2.177866
  H      -7.832023      2.245235     -0.411306
  H      -8.351171      2.914682      1.761466
  H      -7.057267     -0.813339      2.548241
  H     -10.337664     -5.963767      2.006704
  H     -10.377169     -4.951442      3.461403
  H      -9.909544     -6.659201      3.588122
  H      -8.276004     -4.510788      2.077389
  H      -7.859777     -6.213984      2.197252
  H      -7.991033     -5.783198      4.825397
  H      -8.953994     -3.494155      4.329052
  H      -7.324890     -2.989317      3.820019
  H      -6.971518     -4.129575      6.345542
  H      -8.210170     -1.111498      4.623395
  H      -7.805498      1.141343      5.534186
  H      -6.726958      1.459202      7.752664
  H      -5.698239      0.783443      9.745405
  H      -6.513887     -2.836165      8.203013
  H      -0.768175     -3.722520      6.775724
  H      -1.473873     -3.742449      8.407198
  H      -0.646713     -2.294962      7.813575
  H      -3.050677     -1.853453      7.686777
  H      -2.415633     -1.975695      6.047831
  H      -4.604120     -2.943799      6.323037
  H      -3.380471     -5.022875      8.212052
  H      -4.466692     -3.686496      8.621175
  H      -5.308537     -5.502800      6.474060
  H      -7.175780     -6.980140      6.783885
  H      -8.372383     -8.479540      8.350031
  H      -7.906830     -8.401235     10.791251
  H      -6.845822     -7.683962     12.734963
  H      -4.964819     -5.314672     10.100789
  N      -5.116028     -2.560140      3.679806
  H      -4.714109     -1.613946      3.753478
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.853924012808
  N      -3.525405     -4.182067      1.999389
  C      -3.004726     -5.428368      1.448977
  C      -2.542128     -6.330832      2.574024
  N      -3.588534     -6.413611      3.611187
  C      -4.705271     -7.297698      3.225712
  C      -5.970981     -6.869243      3.945956
  N      -6.150544     -5.410570      3.886262
  Mo     -4.532304     -4.262638      3.767907
  N      -3.468227     -4.399385      5.435757
  C      -2.463068     -5.454496      5.559553
  C      -3.019868     -6.733065      4.939360
  H      -2.211913     -5.656531      6.612460
  H      -1.517426     -5.168533      5.063507
  H      -3.831943     -7.113571      5.575150
  H      -2.252564     -7.525290      4.858292
  H      -6.824121     -7.392933      3.481114
  H      -5.950560     -7.212364      5.000228
  H      -4.855977     -7.183953      2.142905
  H      -4.468623     -8.359188      3.428314
  H      -2.140742     -5.246736      0.788279
  H      -3.759957     -5.949853      0.821940
  H      -1.652617     -5.886842      3.041949
  H      -2.270748     -7.336826      2.203916
  C      -2.628736     -1.601038     -0.686231
  C      -2.610761     -2.972425     -0.012853
  C      -3.777500     -3.147400      0.977610
  C      -5.125721     -3.357125      0.223695
  N      -6.251155     -2.686877      0.871427
  C      -6.621625     -1.398079      0.499963
  C      -6.613585     -0.950744     -0.838058
  C      -7.059549      0.333464     -1.146380
  C      -7.523485      1.206960     -0.161384
  C      -7.534047      0.766296      1.171614
  S      -8.096256      1.791500      2.509899
  C      -7.080938     -0.512689      1.498251
  C      -9.811482     -5.676300      2.880768
  C      -8.335449     -5.333673      2.693689
  C      -7.586853     -5.073729      4.021243
  C      -7.868674     -3.650135      4.477650
  N      -7.532019     -3.414555      5.867992
  C      -7.363765     -2.139698      6.358848
  C      -7.742651     -0.989522      5.632676
  C      -7.517203      0.276122      6.170963
  C      -6.921714      0.449140      7.421229
  C      -6.567224     -0.693354      8.155877
  S      -5.800531     -0.601129      9.756499
  C      -6.798543     -1.967461      7.641403
  C      -1.311030     -3.105174      7.513845
  C      -2.626843     -2.549851      6.965388
  C      -3.739795     -3.553686      6.608683
  C      -4.195348     -4.381373      7.818165
  N      -5.352334     -5.176585      7.445858
  C      -5.969399     -6.047635      8.331369
  C      -6.942142     -6.953964      7.855243
  C      -7.608310     -7.791373      8.740301
  C      -7.338813     -7.762321     10.112462
  C      -6.374266     -6.867800     10.589057
  S      -5.952514     -6.747105     12.307627
  C      -5.689648     -6.018413      9.708731
  H      -1.800038     -1.500515     -1.401486
  H      -2.532046     -0.797717      0.059514
  H      -3.565666     -1.424121     -1.234931
  H      -1.663580     -3.093992      0.537743
  H      -2.637668     -3.763805     -0.781014
  H      -3.874736     -2.200192      1.530344
  H      -5.044714     -2.991137     -0.807106
  H      -5.333845     -4.438110      0.156866
  H      -6.164793     -2.753970      1.895343
  H      -6.289992     -1.611980     -1.641302
  H      -7.052555      0.661532     -2.187699
  H      -7.874217      2.205681     -0.422381
  H      -8.392562      2.874491      1.755765
  H      -7.055262     -0.837249      2.540898
  H     -10.303633     -5.854459      1.914107
  H     -10.360304     -4.867981      3.385413
  H      -9.927274     -6.585370      3.491463
  H      -8.220180     -4.446617      2.048458
  H      -7.835063     -6.157686      2.162745
  H      -8.007214     -5.758609      4.788646
  H      -8.943718     -3.455157      4.319783
  H      -7.306307     -2.953710      3.833457
  H      -6.974979     -4.122980      6.345435
  H      -8.205309     -1.085496      4.651449
  H      -7.806192      1.154354      5.590706
  H      -6.742242      1.447407      7.820152
  H      -5.732624      0.748563      9.814232
  H      -6.538749     -2.852755      8.224587
  H      -0.769197     -3.701916      6.768063
  H      -1.466686     -3.734113      8.402950
  H      -0.648952     -2.279915      7.813554
  H      -3.058112     -1.849880      7.701009
  H      -2.428541     -1.956944      6.058404
  H      -4.606884     -2.938509      6.326052
  H      -3.379231     -5.015622      8.214493
  H      -4.467598     -3.680977      8.624193
  H      -5.311536     -5.494157      6.475975
  H      -7.181150     -6.973237      6.790466
  H      -8.361640     -8.482943      8.359387
  H      -7.873308     -8.420345     10.797202
  H      -6.800206     -7.709892     12.739704
  H      -4.940171     -5.330279     10.098981
  N      -5.092260     -2.545534      3.675878
  H      -4.682410     -1.601895      3.728480
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.854055198620
  N      -3.519302     -4.186200      2.003582
  C      -2.995466     -5.434851      1.461315
  C      -2.541878     -6.334507      2.592205
  N      -3.594279     -6.410147      3.624056
  C      -4.713133     -7.289714      3.234488
  C      -5.981416     -6.852057      3.945243
  N      -6.148840     -5.391875      3.886717
  Mo     -4.523676     -4.253513      3.772840
  N      -3.467864     -4.393230      5.445724
  C      -2.470071     -5.454382      5.574247
  C      -3.033459     -6.730668      4.955647
  H      -2.220696     -5.655376      6.627685
  H      -1.521804     -5.175969      5.078848
  H      -3.850911     -7.104064      5.588689
  H      -2.271432     -7.528379      4.879227
  H      -6.834804     -7.367909      3.471876
  H      -5.972575     -7.196864      4.999192
  H      -4.856295     -7.179365      2.150287
  H      -4.483276     -8.351648      3.442312
  H      -2.126646     -5.256027      0.806239
  H      -3.747072     -5.956987      0.830592
  H      -1.653147     -5.892122      3.063026
  H      -2.272033     -7.342747      2.227184
  C      -2.625453     -1.620118     -0.697556
  C      -2.607656     -2.988937     -0.018101
  C      -3.772246     -3.158388      0.975328
  C      -5.120582     -3.373326      0.223356
  N      -6.246203     -2.706873      0.872929
  C      -6.635368     -1.426323      0.493442
  C      -6.634419     -0.985141     -0.847060
  C      -7.103140      0.289750     -1.160208
  C      -7.581927      1.160062     -0.178882
  C      -7.581090      0.727094      1.155757
  S      -8.153793      1.749602      2.489344
  C      -7.107545     -0.543005      1.488133
  C      -9.799209     -5.576458      2.805986
  C      -8.310232     -5.275760      2.658885
  C      -7.584521     -5.041761      4.004003
  C      -7.854591     -3.620092      4.473334
  N      -7.532533     -3.403698      5.871847
  C      -7.354999     -2.133363      6.372806
  C      -7.720796     -0.974969      5.653028
  C      -7.488430      0.285160      6.201971
  C      -6.896687      0.444333      7.455903
  C      -6.553938     -0.706543      8.183597
  S      -5.792163     -0.631677      9.787567
  C      -6.793800     -1.974933      7.658941
  C      -1.320440     -3.088049      7.519322
  C      -2.641763     -2.538331      6.977460
  C      -3.748143     -3.549297      6.617949
  C      -4.200650     -4.379306      7.826491
  N      -5.352630     -5.180866      7.453623
  C      -5.962722     -6.058524      8.336576
  C      -6.935433     -6.965189      7.860093
  C      -7.594787     -7.809700      8.744438
  C      -7.319757     -7.787185     10.115700
  C      -6.355976     -6.891612     10.592360
  S      -5.926634     -6.777312     12.309811
  C      -5.677571     -6.035338      9.712828
  H      -1.799750     -1.524657     -1.416664
  H      -2.523326     -0.813675      0.044340
  H      -3.564362     -1.443508     -1.243178
  H      -1.659264     -3.108420      0.530926
  H      -2.636822     -3.784058     -0.782472
  H      -3.868910     -2.207726      1.522548
  H      -5.040881     -3.006158     -0.807095
  H      -5.324874     -4.455271      0.156128
  H      -6.154387     -2.765455      1.895902
  H      -6.297476     -1.644089     -1.647928
  H      -7.100763      0.614218     -2.203418
  H      -7.948885      2.151928     -0.444517
  H      -8.461929      2.827903      1.732139
  H      -7.076156     -0.862624      2.533478
  H     -10.272069     -5.724612      1.824213
  H     -10.335881     -4.760219      3.309999
  H      -9.957998     -6.491082      3.398564
  H      -8.151924     -4.391326      2.019847
  H      -7.821886     -6.112452      2.137497
  H      -8.024620     -5.731613      4.755674
  H      -8.924693     -3.409235      4.305644
  H      -7.275323     -2.923626      3.844753
  H      -6.975563     -4.117648      6.341381
  H      -8.180284     -1.058641      4.669161
  H      -7.768509      1.169965      5.626659
  H      -6.711335      1.438541      7.862793
  H      -5.718647      0.716879      9.857508
  H      -6.542130     -2.866802      8.235601
  H      -0.778764     -3.680768      6.770208
  H      -1.468789     -3.719111      8.407735
  H      -0.660997     -2.260152      7.817593
  H      -3.077005     -1.845582      7.717576
  H      -2.450371     -1.939623      6.072926
  H      -4.618057     -2.938514      6.332757
  H      -3.381340     -5.009141      8.223505
  H      -4.477334     -3.680209      8.632077
  H      -5.315396     -5.493580      6.482174
  H      -7.180364     -6.979374      6.796431
  H      -8.348249     -8.501674      8.363450
  H      -7.850277     -8.450130     10.800011
  H      -6.758924     -7.752328     12.738474
  H      -4.929080     -5.347141     10.105158
  N      -5.072498     -2.533186      3.676632
  H      -4.657494     -1.591408      3.712827
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.854104735663
  N      -3.521324     -4.194802      2.003784
  C      -3.003555     -5.444520      1.458209
  C      -2.553749     -6.349521      2.586501
  N      -3.606197     -6.421558      3.618645
  C      -4.730201     -7.293705      3.226432
  C      -5.997112     -6.850605      3.935418
  N      -6.156956     -5.389395      3.882204
  Mo     -4.524667     -4.259424      3.772851
  N      -3.464920     -4.407632      5.443444
  C      -2.474354     -5.476007      5.568391
  C      -3.046672     -6.747787      4.949483
  H      -2.223272     -5.679785      6.620988
  H      -1.525737     -5.202904      5.070627
  H      -3.865303     -7.117402      5.583271
  H      -2.289338     -7.549804      4.870679
  H      -6.852403     -7.359786      3.458163
  H      -5.992499     -7.199286      4.987992
  H      -4.870437     -7.180312      2.142138
  H      -4.507066     -8.357371      3.432682
  H      -2.134041     -5.267624      0.803419
  H      -3.757445     -5.961696      0.826176
  H      -1.662258     -5.913209      3.057887
  H      -2.289606     -7.358383      2.219006
  C      -2.607957     -1.619362     -0.681524
  C      -2.597474     -2.992072     -0.009995
  C      -3.765644     -3.161313      0.978899
  C      -5.112964     -3.367585      0.222692
  N      -6.237509     -2.694602      0.866561
  C      -6.632972     -1.419117      0.479195
  C      -6.624169     -0.981377     -0.862124
  C      -7.102040      0.288190     -1.182041
  C      -7.597834      1.156228     -0.207841
  C      -7.605497      0.726590      1.127557
  S      -8.200018      1.746178      2.452596
  C      -7.124677     -0.538765      1.467093
  C      -9.798489     -5.520824      2.746532
  C      -8.299538     -5.255901      2.625746
  C      -7.593958     -5.032655      3.982202
  C      -7.861812     -3.611702      4.457167
  N      -7.576610     -3.413554      5.866153
  C      -7.396246     -2.151397      6.386991
  C      -7.720266     -0.978718      5.670146
  C      -7.486894      0.270975      6.242920
  C      -6.936404      0.405348      7.518284
  C      -6.634411     -0.759859      8.241638
  S      -5.926814     -0.717036      9.871502
  C      -6.874573     -2.017699      7.692411
  C      -1.280277     -3.104543      7.475101
  C      -2.604436     -2.547629      6.949148
  C      -3.723648     -3.551686      6.613076
  C      -4.167949     -4.367884      7.834462
  N      -5.322300     -5.170637      7.473396
  C      -5.932840     -6.039334      8.364798
  C      -6.896857     -6.958747      7.895555
  C      -7.553597     -7.797982      8.787114
  C      -7.285328     -7.755568     10.158833
  C      -6.331391     -6.844626     10.628717
  S      -5.913018     -6.703072     12.346068
  C      -5.655320     -5.994782      9.741855
  H      -1.781513     -1.524069     -1.399770
  H      -2.502313     -0.817704      0.064788
  H      -3.545488     -1.435124     -1.226697
  H      -1.651571     -3.118146      0.541726
  H      -2.626642     -3.782775     -0.778735
  H      -3.859969     -2.212474      1.529539
  H      -5.028137     -3.005360     -0.809094
  H      -5.324248     -4.448262      0.159407
  H      -6.150613     -2.749431      1.890696
  H      -6.272780     -1.638434     -1.658400
  H      -7.092999      0.610491     -2.225988
  H      -7.971686      2.143733     -0.479945
  H      -8.504911      2.822491      1.691934
  H      -7.107565     -0.859526      2.512832
  H     -10.255490     -5.662301      1.756408
  H     -10.324415     -4.688320      3.235835
  H      -9.991003     -6.428170      3.340736
  H      -8.104518     -4.378083      1.988173
  H      -7.821295     -6.106675      2.117261
  H      -8.049460     -5.723542      4.722658
  H      -8.924628     -3.386953      4.263039
  H      -7.256817     -2.916135      3.851401
  H      -7.041920     -4.139928      6.342437
  H      -8.146953     -1.042388      4.670297
  H      -7.734317      1.167523      5.670257
  H      -6.751483      1.391548      7.944666
  H      -5.830885      0.629194      9.960035
  H      -6.655133     -2.920791      8.264991
  H      -0.756503     -3.708938      6.722190
  H      -1.421000     -3.727527      8.370506
  H      -0.608728     -2.280390      7.756144
  H      -3.022835     -1.845773      7.690733
  H      -2.420978     -1.956729      6.038039
  H      -4.591626     -2.936080      6.333856
  H      -3.347901     -4.996453      8.232305
  H      -4.438500     -3.660283      8.634766
  H      -5.283247     -5.491458      6.504652
  H      -7.135273     -6.990020      6.830822
  H      -8.298931     -8.501888      8.410813
  H      -7.813142     -8.415036     10.848377
  H      -6.743710     -7.675104     12.782978
  H      -4.914925     -5.294333     10.128549
  N      -5.059813     -2.534445      3.678598
  H      -4.634786     -1.596953      3.718150
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.854045220906
  N      -3.522921     -4.190867      2.001775
  C      -2.995214     -5.437646      1.459609
  C      -2.549401     -6.340891      2.591010
  N      -3.609104     -6.417148      3.615432
  C      -4.726310     -7.294797      3.214627
  C      -6.000516     -6.856757      3.912760
  N      -6.168613     -5.396736      3.856753
  Mo     -4.541130     -4.258594      3.761676
  N      -3.491853     -4.399627      5.440800
  C      -2.497579     -5.463998      5.573053
  C      -3.058752     -6.739175      4.951288
  H      -2.251465     -5.665310      6.627395
  H      -1.547435     -5.186708      5.080367
  H      -3.879814     -7.113061      5.579477
  H      -2.296298     -7.536994      4.878691
  H      -6.850205     -7.371119      3.431278
  H      -6.000238     -7.203314      4.965863
  H      -4.857546     -7.183359      2.129019
  H      -4.500267     -8.357136      3.424527
  H      -2.121581     -5.255669      0.811521
  H      -3.741415     -5.958708      0.821628
  H      -1.663176     -5.900754      3.068811
  H      -2.278244     -7.348648      2.225606
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  C      -2.573702     -2.979909      0.004108
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  N      -6.225287     -2.692545      0.840570
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  S      -8.306164      1.694525      2.417796
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  C      -9.814156     -5.482282      2.697407
  C      -8.307405     -5.246122      2.590231
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  C      -6.549118     -0.899030      8.294180
  S      -5.812472     -0.907514      9.911687
  C      -6.819505     -2.138931      7.719066
  C      -1.293442     -3.076889      7.436506
  C      -2.619349     -2.521761      6.915350
  C      -3.743824     -3.525645      6.600213
  C      -4.189028     -4.319000      7.836403
  N      -5.341416     -5.126377      7.482127
  C      -5.957070     -5.982583      8.381410
  C      -6.908484     -6.917632      7.918488
  C      -7.562859     -7.750964      8.817154
  C      -7.306046     -7.685003     10.189748
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  S      -5.965718     -6.582275     12.371801
  C      -5.691910     -5.913228      9.760031
  H      -1.745998     -1.506153     -1.371949
  H      -2.482459     -0.806704      0.088771
  H      -3.511952     -1.419683     -1.214996
  H      -1.634828     -3.106299      0.567218
  H      -2.590497     -3.767308     -0.767947
  H      -3.856054     -2.207094      1.530174
  H      -4.997534     -2.998681     -0.824395
  H      -5.299328     -4.441598      0.143387
  H      -6.148201     -2.748667      1.866638
  H      -6.235812     -1.622171     -1.678746
  H      -7.085201      0.615153     -2.247716
  H      -8.020814      2.120627     -0.510632
  H      -8.612305      2.772485      1.660979
  H      -7.162352     -0.888798      2.476265
  H     -10.263766     -5.609637      1.703132
  H     -10.328029     -4.640017      3.185014
  H     -10.031577     -6.387785      3.285602
  H      -8.086895     -4.365914      1.963997
  H      -7.840705     -6.102628      2.077835
  H      -8.064546     -5.755720      4.677144
  H      -8.939716     -3.408003      4.284295
  H      -7.272038     -2.931026      3.867936
  H      -7.034500     -4.220844      6.319979
  H      -8.123834     -1.069788      4.742762
  H      -7.657509      1.107554      5.788524
  H      -6.635938      1.260639      8.051374
  H      -5.681808      0.433948     10.026592
  H      -6.603090     -3.059915      8.264601
  H      -0.779599     -3.692340      6.685382
  H      -1.429204     -3.689858      8.340032
  H      -0.616582     -2.251848      7.702022
  H      -3.029066     -1.809512      7.652277
  H      -2.440880     -1.942077      5.995926
  H      -4.609923     -2.911156      6.315063
  H      -3.371190     -4.941914      8.247058
  H      -4.461719     -3.596854      8.623064
  H      -5.291683     -5.457693      6.517656
  H      -7.136756     -6.969177      6.852339
  H      -8.296177     -8.469279      8.444951
  H      -7.830635     -8.340825     10.883835
  H      -6.808664     -7.541711     12.820392
  H      -4.961541     -5.199152     10.141286
  N      -5.077474     -2.534037      3.661057
  H      -4.649381     -1.597693      3.702377
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.854156089707
  N      -3.537822     -4.199517      2.017875
  C      -3.019660     -5.452245      1.480924
  C      -2.578908     -6.352876      2.616299
  N      -3.635519     -6.417045      3.644407
  C      -4.758707     -7.292912      3.256436
  C      -6.028978     -6.841511      3.955031
  N      -6.191411     -5.382100      3.879791
  Mo     -4.559245     -4.253109      3.777475
  N      -3.515412     -4.394083      5.460666
  C      -2.518292     -5.454762      5.594905
  C      -3.081687     -6.732173      4.979770
  H      -2.271169     -5.652265      6.649791
  H      -1.568759     -5.178581      5.100332
  H      -3.902441     -7.101061      5.611249
  H      -2.321307     -7.532010      4.909814
  H      -6.881901     -7.358350      3.482068
  H      -6.026640     -7.173934      5.012772
  H      -4.893758     -7.192495      2.170301
  H      -4.536929     -8.354095      3.476663
  H      -2.145150     -5.279545      0.831518
  H      -3.770020     -5.971307      0.846145
  H      -1.688502     -5.916115      3.089264
  H      -2.315150     -7.364182      2.255437
  C      -2.560016     -1.629693     -0.649348
  C      -2.568080     -3.002312      0.021435
  C      -3.754451     -3.163241      0.990042
  C      -5.090652     -3.361220      0.214922
  N      -6.222208     -2.697233      0.853360
  C      -6.626574     -1.421095      0.476711
  C      -6.590517     -0.954913     -0.854489
  C      -7.077509      0.315196     -1.160559
  C      -7.613314      1.153603     -0.182103
  C      -7.654933      0.692532      1.144221
  S      -8.318467      1.664413      2.476808
  C      -7.159836     -0.571380      1.467672
  C      -9.832916     -5.462471      2.698396
  C      -8.322054     -5.251070      2.596809
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  C      -7.891920     -3.606400      4.438428
  N      -7.566638     -3.410356      5.839323
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  C      -7.685812     -0.974213      5.648663
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  C      -6.513005     -0.769509      8.182745
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  C      -1.338892     -3.028881      7.447434
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  C      -3.783033     -3.532458      6.624918
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  N      -5.323111     -5.193480      7.488800
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  C      -7.470209     -7.894939      8.786742
  C      -7.223037     -7.835554     10.161436
  C      -6.314992     -6.883121     10.640270
  S      -5.930678     -6.715915     12.363014
  C      -5.661030     -6.011549      9.758801
  H      -1.721995     -1.540068     -1.356077
  H      -2.460259     -0.829718      0.099112
  H      -3.488779     -1.438708     -1.207876
  H      -1.633028     -3.134643      0.589779
  H      -2.586860     -3.792084     -0.747938
  H      -3.850942     -2.214498      1.539729
  H      -4.992847     -2.992149     -0.813495
  H      -5.295400     -4.442714      0.143853
  H      -6.143023     -2.762118      1.878132
  H      -6.208859     -1.589500     -1.651637
  H      -7.049525      0.659396     -2.195194
  H      -7.998315      2.139365     -0.443456
  H      -8.614387      2.756041      1.735002
  H      -7.168524     -0.915890      2.501252
  H     -10.274925     -5.614959      1.704776
  H     -10.339728     -4.598097      3.153951
  H     -10.067962     -6.346029      3.312024
  H      -8.085255     -4.391638      1.948069
  H      -7.864166     -6.128615      2.111682
  H      -8.091334     -5.718491      4.695867
  H      -8.958501     -3.378909      4.269808
  H      -7.296733     -2.913304      3.817801
  H      -7.018259     -4.139319      6.293793
  H      -8.143523     -1.032122      4.662660
  H      -7.667835      1.171722      5.647875
  H      -6.607946      1.383738      7.887555
  H      -5.603888      0.606691      9.859122
  H      -6.563618     -2.930919      8.206564
  H      -0.814951     -3.620115      6.684381
  H      -1.451339     -3.657443      8.343670
  H      -0.682767     -2.189254      7.718553
  H      -3.105704     -1.810844      7.691541
  H      -2.527333     -1.908243      6.028707
  H      -4.666625     -2.939425      6.347050
  H      -3.365872     -4.940302      8.267730
  H      -4.507328     -3.638473      8.643838
  H      -5.255178     -5.515333      6.522206
  H      -7.061746     -7.079952      6.832303
  H      -8.180121     -8.630024      8.403200
  H      -7.731496     -8.514165     10.845872
  H      -6.750741     -7.703260     12.797889
  H      -4.955019     -5.279792     10.151750
  N      -5.085977     -2.526644      3.667709
  H      -4.649639     -1.593796      3.698143
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.854155266346
  N      -3.523703     -4.209697      1.993877
  C      -3.006162     -5.460554      1.451404
  C      -2.564431     -6.366556      2.582141
  N      -3.619187     -6.433960      3.611740
  C      -4.745468     -7.303146      3.220282
  C      -6.011964     -6.851802      3.926104
  N      -6.165933     -5.390547      3.866518
  Mo     -4.530687     -4.267051      3.761439
  N      -3.480939     -4.423248      5.438720
  C      -2.490592     -5.491062      5.564044
  C      -3.064501     -6.761231      4.943926
  H      -2.238668     -5.694815      6.616462
  H      -1.541443     -5.219862      5.066088
  H      -3.886878     -7.127835      5.574418
  H      -2.310311     -7.566115      4.867596
  H      -6.867900     -7.359253      3.448034
  H      -6.010250     -7.194842      4.980550
  H      -4.883380     -7.194972      2.135187
  H      -4.526701     -8.366587      3.432512
  H      -2.132531     -5.285928      0.801716
  H      -3.757969     -5.976109      0.815612
  H      -1.672018     -5.933830      3.054852
  H      -2.303500     -7.376644      2.215945
  C      -2.569703     -1.633844     -0.678025
  C      -2.573675     -3.009338     -0.010886
  C      -3.750052     -3.172712      0.968694
  C      -5.092394     -3.368912      0.203093
  N      -6.217064     -2.714126      0.860425
  C      -6.626404     -1.436101      0.495669
  C      -6.599211     -0.958432     -0.832578
  C      -7.089908      0.314121     -1.122608
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  C      -7.144965     -0.590832      1.499540
  C      -9.779961     -5.428314      2.613694
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  C      -7.602117     -5.027312      3.933930
  C      -7.866930     -3.610132      4.426920
  N      -7.584599     -3.429890      5.841905
  C      -7.412101     -2.171373      6.378164
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  C      -7.521785      0.251085      6.259225
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  C      -1.276087     -3.088283      7.406467
  C      -2.618018     -2.542339      6.913314
  C      -3.734293     -3.557682      6.601794
  C      -4.159299     -4.362247      7.837680
  N      -5.317125     -5.170633      7.502025
  C      -5.918821     -6.024695      8.410280
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  C      -7.555823     -7.755006      8.883483
  C      -7.258936     -7.705633     10.249198
  C      -6.284398     -6.802909     10.691120
  S      -5.829807     -6.652681     12.399255
  C      -5.614658     -5.970469      9.781839
  H      -1.739451     -1.543574     -1.392730
  H      -2.459932     -0.835710      0.071850
  H      -3.503875     -1.439594     -1.226726
  H      -1.632858     -3.144214      0.547829
  H      -2.601786     -3.797417     -0.782353
  H      -3.841260     -2.224638      1.521354
  H      -5.004177     -2.985728     -0.820985
  H      -5.293850     -4.450386      0.119475
  H      -6.124123     -2.784439      1.881196
  H      -6.219867     -1.586407     -1.639859
  H      -7.066617      0.669572     -2.155683
  H      -7.997429      2.136838     -0.379813
  H      -8.566039      2.746971      1.807784
  H      -7.136404     -0.940418      2.534944
  H     -10.197189     -5.558712      1.604521
  H     -10.292567     -4.571713      3.072774
  H     -10.035777     -6.322682      3.202634
  H      -8.010936     -4.362407      1.920388
  H      -7.808931     -6.100954      2.069900
  H      -8.080024     -5.726812      4.653435
  H      -8.927149     -3.377207      4.234194
  H      -7.256343     -2.910868      3.831266
  H      -7.035770     -4.155497      6.301929
  H      -8.160806     -1.050658      4.668447
  H      -7.771717      1.151583      5.693431
  H      -6.804171      1.361034      7.975283
  H      -5.871948      0.583397      9.981454
  H      -6.686073     -2.955457      8.253566
  H      -0.766500     -3.686822      6.639853
  H      -1.389678     -3.714445      8.303202
  H      -0.605231     -2.258683      7.671949
  H      -3.026694     -1.846876      7.666058
  H      -2.462348     -1.948043      5.998771
  H      -4.611825     -2.952187      6.327015
  H      -3.331725     -4.982169      8.233592
  H      -4.421406     -3.644493      8.630956
  H      -5.298305     -5.494964      6.534202
  H      -7.174257     -6.967633      6.911387
  H      -8.319930     -8.449798      8.528948
  H      -7.782131     -8.352495     10.955828
  H      -6.664015     -7.609904     12.861883
  H      -4.859489     -5.275279     10.147820
  N      -5.054950     -2.539658      3.665204
  H      -4.618272     -1.607580      3.688450
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.854383071020
  N      -3.543709     -4.206301      2.001462
  C      -3.025130     -5.456403      1.458026
  C      -2.581581     -6.361367      2.588822
  N      -3.637512     -6.431079      3.616928
  C      -4.759586     -7.305474      3.223208
  C      -6.029365     -6.859990      3.925209
  N      -6.193516     -5.399831      3.860495
  Mo     -4.561829     -4.268325      3.762347
  N      -3.511226     -4.413627      5.441117
  C      -2.516594     -5.477631      5.570079
  C      -3.082751     -6.752122      4.950865
  H      -2.268090     -5.678901      6.623981
  H      -1.567263     -5.202477      5.074618
  H      -3.902902     -7.123191      5.581902
  H      -2.322728     -7.552075      4.877117
  H      -6.882188     -7.375037      3.450215
  H      -6.024538     -7.199338      4.980801
  H      -4.894779     -7.197123      2.137713
  H      -4.536618     -8.367964      3.435980
  H      -2.151729     -5.280394      0.808312
  H      -3.775805     -5.973264      0.821901
  H      -1.691266     -5.925795      3.063184
  H      -2.317293     -7.370946      2.223302
  C      -2.554067     -1.624684     -0.650866
  C      -2.569615     -3.001692      0.011445
  C      -3.756194     -3.162761      0.979309
  C      -5.093649     -3.348100      0.202008
  N      -6.216595     -2.668690      0.838583
  C      -6.610781     -1.393729      0.451926
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  C      -7.041676      0.334384     -1.197387
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  C      -7.132495     -0.528381      1.437478
  C      -9.823638     -5.457344      2.649061
  C      -8.312346     -5.249005      2.570529
  C      -7.631858     -5.045181      3.940974
  C      -7.896066     -3.631047      4.439574
  N      -7.598784     -3.461088      5.849283
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  C      -7.732671     -1.021711      5.703242
  C      -7.490947      0.215317      6.299950
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  C      -6.639660     -0.859559      8.275378
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  C      -2.640361     -2.519095      6.894642
  C      -3.756168     -3.538433      6.600364
  C      -4.170293     -4.335336      7.845977
  N      -5.310235     -5.169562      7.511544
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  C      -7.208573     -7.737674     10.256130
  C      -6.278101     -6.791899     10.704784
  S      -5.864482     -6.601559     12.417781
  C      -5.623520     -5.946436      9.798782
  H      -1.717619     -1.535314     -1.358190
  H      -2.448195     -0.829381      0.102015
  H      -3.482109     -1.425293     -1.206589
  H      -1.635050     -3.142415      0.578784
  H      -2.593644     -3.786856     -0.763021
  H      -3.847677     -2.216196      1.534193
  H      -4.992793     -2.981109     -0.826680
  H      -5.312087     -4.427114      0.131037
  H      -6.138757     -2.727597      1.863594
  H      -6.189774     -1.582143     -1.676894
  H      -7.005936      0.671533     -2.235902
  H      -7.934163      2.178084     -0.494421
  H      -8.520659      2.827760      1.678448
  H      -7.141006     -0.864010      2.478123
  H     -10.252356     -5.599045      1.646464
  H     -10.334554     -4.597564      3.105161
  H     -10.069312     -6.347029      3.249830
  H      -8.065409     -4.383828      1.933318
  H      -7.853884     -6.122519      2.081769
  H      -8.098398     -5.746733      4.664155
  H      -8.958392     -3.397294      4.257093
  H      -7.289753     -2.928728      3.842851
  H      -7.052108     -4.194235      6.298008
  H      -8.160527     -1.062931      4.702811
  H      -7.734337      1.124335      5.745378
  H      -6.748225      1.297851      8.022546
  H      -5.803156      0.489962     10.009799
  H      -6.667968     -3.021048      8.253159
  H      -0.789928     -3.665657      6.632655
  H      -1.411466     -3.672767      8.297459
  H      -0.627439     -2.224201      7.647453
  H      -3.046113     -1.812451      7.638868
  H      -2.486022     -1.937320      5.972245
  H      -4.636858     -2.938435      6.327616
  H      -3.333886     -4.937739      8.250755
  H      -4.448274     -3.614073      8.631346
  H      -5.269461     -5.502252      6.547201
  H      -7.081689     -7.043134      6.911918
  H      -8.204863     -8.547473      8.526457
  H      -7.718058     -8.395984     10.959794
  H      -6.683295     -7.574120     12.878273
  H      -4.901985     -5.217212     10.167802
  N      -5.091994     -2.541832      3.662640
  H      -4.656118     -1.608999      3.703580
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.854382745906
  N      -3.546216     -4.208962      2.009973
  C      -3.026769     -5.460463      1.470624
  C      -2.588627     -6.364274      2.605037
  N      -3.647961     -6.431809      3.629956
  C      -4.768664     -7.308128      3.235730
  C      -6.042147     -6.858928      3.929322
  N      -6.206320     -5.399729      3.853919
  Mo     -4.574562     -4.268505      3.764929
  N      -3.534585     -4.411129      5.451041
  C      -2.537350     -5.471808      5.585557
  C      -3.098598     -6.748648      4.967034
  H      -2.291072     -5.669982      6.640557
  H      -1.587269     -5.195759      5.091949
  H      -3.921074     -7.119221      5.595297
  H      -2.337352     -7.547812      4.898513
  H      -6.892376     -7.376851      3.452856
  H      -6.042818     -7.191167      4.987163
  H      -4.898936     -7.205632      2.149155
  H      -4.546817     -8.369495      3.455138
  H      -2.150459     -5.286473      0.824278
  H      -3.775370     -5.977925      0.832501
  H      -1.699535     -5.928514      3.081499
  H      -2.323698     -7.374598      2.242109
  C      -2.534846     -1.622838     -0.629930
  C      -2.555571     -3.001217      0.028831
  C      -3.748872     -3.163076      0.988540
  C      -5.082369     -3.345851      0.204636
  N      -6.212542     -2.684197      0.847766
  C      -6.619402     -1.406946      0.480004
  C      -6.572201     -0.925489     -0.845278
  C      -7.063220      0.345398     -1.141580
  C      -7.612579      1.170427     -0.159654
  C      -7.663240      0.695350      1.161183
  S      -8.341550      1.650416      2.497566
  C      -7.166629     -0.569968      1.475498
  C      -9.817096     -5.415308      2.561801
  C      -8.299094     -5.238323      2.518583
  C      -7.645900     -5.045930      3.903119
  C      -7.911566     -3.635539      4.409647
  N      -7.605554     -3.479267      5.819353
  C      -7.389675     -2.233238      6.367090
  C      -7.693831     -1.038884      5.680401
  C      -7.414559      0.191736      6.273688
  C      -6.837611      0.284737      7.540411
  C      -6.553881     -0.903406      8.233852
  S      -5.814282     -0.913419      9.849531
  C      -6.839542     -2.142463      7.664289
  C      -1.319678     -3.026507      7.373345
  C      -2.667543     -2.497558      6.882096
  C      -3.779711     -3.524199      6.601850
  C      -4.191366     -4.305749      7.856915
  N      -5.317415     -5.155805      7.521212
  C      -5.907084     -6.012469      8.435026
  C      -6.830459     -6.982738      7.987793
  C      -7.458762     -7.820305      8.900964
  C      -7.203868     -7.724528     10.272142
  C      -6.291844     -6.760955     10.720469
  S      -5.896812     -6.549893     12.435600
  C      -5.642625     -5.913411      9.812706
  H      -1.693430     -1.532872     -1.332302
  H      -2.432839     -0.829927      0.125716
  H      -3.459669     -1.420810     -1.190741
  H      -1.625038     -3.144285      0.601985
  H      -2.574319     -3.784111     -0.747581
  H      -3.842514     -2.217874      1.544991
  H      -4.979578     -2.965788     -0.819190
  H      -5.289771     -4.425918      0.120757
  H      -6.136214     -2.758001      1.872632
  H      -6.178551     -1.548480     -1.646198
  H      -7.026019      0.701638     -2.172184
  H      -7.999154      2.157407     -0.414155
  H      -8.635179      2.748860      1.765247
  H      -7.182128     -0.925411      2.506701
  H     -10.222299     -5.555900      1.550527
  H     -10.322642     -4.540709      2.998117
  H     -10.096810     -6.295149      3.161805
  H      -8.020175     -4.379045      1.886361
  H      -7.846273     -6.123039      2.041943
  H      -8.127987     -5.750451      4.613216
  H      -8.974113     -3.397382      4.232365
  H      -7.302853     -2.931624      3.815086
  H      -7.061396     -4.222105      6.256505
  H      -8.136024     -1.070086      4.686090
  H      -7.645121      1.106139      5.723335
  H      -6.618020      1.256607      7.983616
  H      -5.643538      0.424615      9.947901
  H      -6.628122     -3.064917      8.208476
  H      -0.814623     -3.636312      6.612023
  H      -1.423221     -3.638278      8.282023
  H      -0.651339     -2.188535      7.618280
  H      -3.071508     -1.788294      7.624977
  H      -2.522724     -1.921010      5.954563
  H      -4.663147     -2.931230      6.323952
  H      -3.352013     -4.893090      8.276095
  H      -4.483755     -3.576006      8.629136
  H      -5.260609     -5.497553      6.561164
  H      -7.059468     -7.057924      6.922903
  H      -8.170879     -8.565383      8.540986
  H      -7.708547     -8.385119     10.976754
  H      -6.718170     -7.521476     12.900331
  H      -4.933444     -5.171920     10.181040
  N      -5.099807     -2.541042      3.659044
  H      -4.657109     -1.611043      3.693349
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.854506942104
  N      -3.548142     -4.216442      2.002067
  C      -3.033183     -5.469922      1.462929
  C      -2.594998     -6.373404      2.597419
  N      -3.652573     -6.437170      3.624316
  C      -4.776150     -7.310835      3.232747
  C      -6.046962     -6.857951      3.928917
  N      -6.207291     -5.398187      3.853475
  Mo     -4.572620     -4.271668      3.759439
  N      -3.529351     -4.415066      5.443322
  C      -2.534859     -5.478275      5.577002
  C      -3.101066     -6.754085      4.960517
  H      -2.288067     -5.676305      6.631994
  H      -1.584473     -5.205653      5.082088
  H      -3.923328     -7.121926      5.590693
  H      -2.342128     -7.555360      4.891342
  H      -6.899678     -7.373901      3.454679
  H      -6.045804     -7.189689      4.986933
  H      -4.908515     -7.208197      2.146391
  H      -4.556420     -8.372698      3.451940
  H      -2.157870     -5.299246      0.814460
  H      -3.784669     -5.985955      0.827103
  H      -1.703905     -5.939397      3.071708
  H      -2.333434     -7.384825      2.235097
  C      -2.531816     -1.635799     -0.641806
  C      -2.556443     -3.013589      0.018639
  C      -3.749131     -3.171013      0.979615
  C      -5.083472     -3.349454      0.195614
  N      -6.209517     -2.680902      0.837827
  C      -6.608209     -1.402195      0.467932
  C      -6.556887     -0.922291     -0.857764
  C      -7.037264      0.352615     -1.154285
  C      -7.576953      1.184245     -0.172128
  C      -7.628813      0.711560      1.148827
  S      -8.287536      1.677487      2.485791
  C      -7.145851     -0.558696      1.463514
  C      -9.817544     -5.406964      2.568213
  C      -8.300358     -5.231291      2.525049
  C      -7.645153     -5.038896      3.908852
  C      -7.908748     -3.627363      4.414700
  N      -7.608888     -3.469122      5.825914
  C      -7.414079     -2.221386      6.379138
  C      -7.732656     -1.028599      5.695577
  C      -7.482088      0.203879      6.298169
  C      -6.920702      0.300270      7.571648
  C      -6.625081     -0.886291      8.262582
  S      -5.907020     -0.891786      9.888057
  C      -6.881750     -2.127233      7.683426
  C      -1.310255     -3.030802      7.361570
  C      -2.659868     -2.502285      6.873475
  C      -3.771803     -3.529955      6.595458
  C      -4.175836     -4.315725      7.850875
  N      -5.303603     -5.167855      7.523289
  C      -5.885211     -6.025840      8.440972
  C      -6.810182     -6.997481      7.999701
  C      -7.436090     -7.831952      8.917490
  C      -7.176135     -7.732547     10.287624
  C      -6.262571     -6.767767     10.730042
  S      -5.860646     -6.552471     12.443083
  C      -5.616433     -5.922595      9.817543
  H      -1.691261     -1.549211     -1.345072
  H      -2.426214     -0.842069      0.112751
  H      -3.456523     -1.431569     -1.201866
  H      -1.625656     -3.158906      0.591022
  H      -2.578943     -3.797466     -0.756995
  H      -3.839253     -2.224837      1.535287
  H      -4.979439     -2.970631     -0.828508
  H      -5.297255     -4.428310      0.112568
  H      -6.133818     -2.753397      1.862239
  H      -6.167753     -1.549123     -1.659501
  H      -6.995644      0.708514     -2.185766
  H      -7.952111      2.175796     -0.426614
  H      -8.567039      2.779948      1.753811
  H      -7.161497     -0.912920      2.496466
  H     -10.223001     -5.548343      1.556373
  H     -10.322381     -4.532456      3.003486
  H     -10.097670     -6.286361      3.168741
  H      -8.021748     -4.373367      1.891069
  H      -7.849705     -6.116695      2.049262
  H      -8.127245     -5.742865      4.619631
  H      -8.970650     -3.389607      4.234900
  H      -7.300239     -2.923095      3.821685
  H      -7.058629     -4.206130      6.263961
  H      -8.164852     -1.062126      4.696794
  H      -7.723338      1.117074      5.749798
  H      -6.723669      1.273344      8.022304
  H      -5.754732      0.448136      9.992069
  H      -6.661997     -3.048132      8.226049
  H      -0.806304     -3.640066      6.599203
  H      -1.411574     -3.642669      8.270113
  H      -0.641561     -2.192834      7.605458
  H      -3.062708     -1.794054      7.617783
  H      -2.517780     -1.924916      5.946147
  H      -4.657829     -2.938162      6.322091
  H      -3.332510     -4.902274      8.263991
  H      -4.464023     -3.587674      8.626120
  H      -5.256533     -5.508493      6.562254
  H      -7.043201     -7.074649      6.935727
  H      -8.150115     -8.577705      8.562371
  H      -7.678867     -8.390992     10.996171
  H      -6.672086     -7.528607     12.911564
  H      -4.907697     -5.178515     10.181439
  N      -5.095231     -2.543288      3.653851
  H      -4.651138     -1.614109      3.690214
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.854524049850
  N      -3.557488     -4.217840      1.999078
  C      -3.043186     -5.469631      1.455553
  C      -2.605333     -6.377072      2.587199
  N      -3.664019     -6.445607      3.612636
  C      -4.785355     -7.320606      3.217491
  C      -6.057994     -6.872100      3.913008
  N      -6.222927     -5.412871      3.837903
  Mo     -4.590816     -4.282461      3.751282
  N      -3.550426     -4.427724      5.436808
  C      -2.552569     -5.487896      5.569614
  C      -3.113890     -6.763872      4.949010
  H      -2.307608     -5.687628      6.624773
  H      -1.601982     -5.211491      5.077156
  H      -3.936073     -7.135745      5.576937
  H      -2.352470     -7.562693      4.879370
  H      -6.908779     -7.390996      3.438376
  H      -6.056075     -7.203782      4.971086
  H      -4.916538     -7.215123      2.131241
  H      -4.563770     -8.382627      3.434144
  H      -2.167675     -5.297158      0.807846
  H      -3.794605     -5.983512      0.817974
  H      -1.715112     -5.943927      3.063920
  H      -2.342487     -7.386920      2.221448
  C      -2.513694     -1.622353     -0.618872
  C      -2.548226     -3.004923      0.031138
  C      -3.748203     -3.164960      0.982314
  C      -5.077587     -3.333087      0.187380
  N      -6.205187     -2.664215      0.826237
  C      -6.591906     -1.379669      0.464447
  C      -6.524359     -0.887644     -0.856201
  C      -6.992403      0.393536     -1.145100
  C      -7.534620      1.220266     -0.160045
  C      -7.602061      0.735875      1.155880
  S      -8.264242      1.695544      2.495637
  C      -7.132396     -0.541160      1.463124
  C      -9.832385     -5.425373      2.551458
  C      -8.315435     -5.248647      2.509208
  C      -7.661062     -5.055946      3.893301
  C      -7.925755     -3.645134      4.401316
  N      -7.622206     -3.489082      5.812031
  C      -7.428386     -2.242302      6.367652
  C      -7.748519     -1.048941      5.685859
  C      -7.499323      0.182777      6.290455
  C      -6.937742      0.277640      7.564025
  C      -6.640018     -0.909703      8.252867
  S      -5.923899     -0.917131      9.879318
  C      -6.895376     -2.149967      7.671794
  C      -1.319894     -3.020695      7.326311
  C      -2.676406     -2.501864      6.845763
  C      -3.786302     -3.536211      6.585452
  C      -4.174282     -4.314459      7.851183
  N      -5.298782     -5.178018      7.542787
  C      -5.869445     -6.027464      8.474671
  C      -6.785557     -7.015046      8.051105
  C      -7.403435     -7.839114      8.983949
  C      -7.143119     -7.713889     10.351973
  C      -6.237496     -6.733708     10.776614
  S      -5.835183     -6.486230     12.485414
  C      -5.600092     -5.898482      9.848894
  H      -1.667673     -1.533629     -1.315144
  H      -2.410967     -0.834476      0.142227
  H      -3.433329     -1.410770     -1.184389
  H      -1.622306     -3.157846      0.609409
  H      -2.567752     -3.783010     -0.750455
  H      -3.838965     -2.222240      1.543771
  H      -4.965155     -2.948522     -0.833700
  H      -5.295184     -4.410565      0.095967
  H      -6.137949     -2.745992      1.850399
  H      -6.132151     -1.509903     -1.660316
  H      -6.938214      0.758772     -2.172813
  H      -7.899239      2.217311     -0.408471
  H      -8.531349      2.805480      1.770029
  H      -7.160516     -0.904769      2.493017
  H     -10.235850     -5.575951      1.539971
  H     -10.338826     -4.547838      2.978080
  H     -10.112241     -6.300175      3.158857
  H      -8.037635     -4.390866      1.874604
  H      -7.864778     -6.134228      2.034244
  H      -8.142811     -5.761074      4.603150
  H      -8.988564     -3.409232      4.225175
  H      -7.320526     -2.938913      3.807134
  H      -7.071349     -4.227368      6.247304
  H      -8.180665     -1.081623      4.686961
  H      -7.741818      1.096644      5.743826
  H      -6.742431      1.250144      8.016559
  H      -5.764254      0.421905      9.981895
  H      -6.673340     -3.071899      8.211614
  H      -0.819270     -3.632732      6.564003
  H      -1.410880     -3.627013      8.239506
  H      -0.653236     -2.177927      7.559055
  H      -3.075859     -1.789810      7.588285
  H      -2.544823     -1.930650      5.913043
  H      -4.677996     -2.950480      6.316871
  H      -3.323217     -4.890855      8.262965
  H      -4.460849     -3.580748      8.621553
  H      -5.256565     -5.529895      6.585757
  H      -7.017399     -7.113743      6.988693
  H      -8.110599     -8.597641      8.642377
  H      -7.639118     -8.364851     11.072367
  H      -6.637516     -7.461080     12.971249
  H      -4.898334     -5.141123     10.198626
  N      -5.116526     -2.554968      3.648950
  H      -4.671305     -1.626838      3.695843
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.854554419063
  N      -3.563870     -4.227181      1.993892
  C      -3.054202     -5.482784      1.454227
  C      -2.616622     -6.386729      2.588975
  N      -3.673653     -6.449462      3.616565
  C      -4.796930     -7.324428      3.226904
  C      -6.068163     -6.869802      3.921496
  N      -6.229512     -5.411009      3.838364
  Mo     -4.595128     -4.284530      3.747654
  N      -3.553726     -4.424350      5.432860
  C      -2.557244     -5.485255      5.568402
  C      -3.121701     -6.762768      4.953315
  H      -2.311971     -5.681122      6.624335
  H      -1.606346     -5.213281      5.074065
  H      -3.943759     -7.131019      5.583594
  H      -2.361568     -7.563003      4.886174
  H      -6.920702     -7.389063      3.450418
  H      -6.065798     -7.195317      4.981531
  H      -4.929431     -7.223387      2.140371
  H      -4.576861     -8.385857      3.447917
  H      -2.179526     -5.316037      0.804000
  H      -3.808612     -5.997006      0.820551
  H      -1.724755     -5.953517      3.062548
  H      -2.356590     -7.398562      2.226661
  C      -2.502979     -1.640320     -0.626119
  C      -2.546347     -3.021877      0.025954
  C      -3.748742     -3.174923      0.975308
  C      -5.077170     -3.338196      0.177737
  N      -6.204568     -2.670278      0.817828
  C      -6.588269     -1.383184      0.462598
  C      -6.511994     -0.880698     -0.853479
  C      -6.977964      0.403079     -1.134985
  C      -7.525711      1.222505     -0.146849
  C      -7.600510      0.727884      1.164627
  S      -8.267271      1.678077      2.508205
  C      -7.134182     -0.551803      1.464564
  C      -9.823406     -5.385943      2.505291
  C      -8.303896     -5.231657      2.488411
  C      -7.666128     -5.049252      3.881353
  C      -7.930278     -3.642303      4.397864
  N      -7.630898     -3.500275      5.810946
  C      -7.442046     -2.258000      6.379333
  C      -7.761139     -1.058660      5.707423
  C      -7.518359      0.167910      6.325260
  C      -6.964918      0.251431      7.603183
  C      -6.667771     -0.941878      8.281596
  S      -5.963211     -0.963571      9.912907
  C      -6.915928     -2.177071      7.686687
  C      -1.315973     -3.008533      7.302582
  C      -2.674130     -2.489973      6.826433
  C      -3.784812     -3.525689      6.576459
  C      -4.167115     -4.297041      7.847702
  N      -5.285592     -5.170310      7.544496
  C      -5.851260     -6.018146      8.480347
  C      -6.752476     -7.020673      8.058881
  C      -7.368693     -7.842284      8.994682
  C      -7.120484     -7.700941     10.363481
  C      -6.228483     -6.707583     10.785824
  S      -5.841817     -6.440192     12.495052
  C      -5.592845     -5.873918      9.855272
  H      -1.655089     -1.556979     -1.320647
  H      -2.397559     -0.851756      0.134050
  H      -3.420310     -1.424574     -1.193859
  H      -1.622090     -3.179006      0.605930
  H      -2.569022     -3.800933     -0.754735
  H      -3.836289     -2.230839      1.535067
  H      -4.963256     -2.948299     -0.841134
  H      -5.295933     -4.414829      0.080347
  H      -6.139854     -2.757053      1.841528
  H      -6.114239     -1.496103     -1.660678
  H      -6.915906      0.776707     -2.159681
  H      -7.887402      2.222128     -0.389388
  H      -8.531792      2.793109      1.789650
  H      -7.167543     -0.923500      2.491775
  H     -10.210917     -5.536831      1.487300
  H     -10.325287     -4.499179      2.917239
  H     -10.127246     -6.253405      3.111632
  H      -8.006539     -4.378406      1.856530
  H      -7.859042     -6.124243      2.021263
  H      -8.157840     -5.757756      4.581037
  H      -8.992332     -3.403482      4.221969
  H      -7.323253     -2.931940      3.811231
  H      -7.075431     -4.240560      6.236404
  H      -8.186617     -1.082573      4.705265
  H      -7.759243      1.086459      5.785545
  H      -6.775155      1.219860      8.066678
  H      -5.792252      0.373697     10.022654
  H      -6.691404     -3.103670      8.216649
  H      -0.820539     -3.625524      6.540837
  H      -1.402888     -3.609265      8.219754
  H      -0.646471     -2.165816      7.526901
  H      -3.069442     -1.774224      7.567522
  H      -2.546863     -1.923694      5.890221
  H      -4.678647     -2.943123      6.308477
  H      -3.312157     -4.864839      8.263417
  H      -4.458341     -3.559186      8.612314
  H      -5.243382     -5.526303      6.589064
  H      -6.973971     -7.131474      6.995201
  H      -8.064918     -8.612017      8.655455
  H      -7.615506     -8.350149     11.086240
  H      -6.636384     -7.419433     12.982992
  H      -4.902472     -5.105119     10.202758
  N      -5.118411     -2.556148      3.642775
  H      -4.668225     -1.630033      3.686020
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.854564541437
  N      -3.563169     -4.227102      1.991954
  C      -3.054920     -5.483263      1.452042
  C      -2.615780     -6.386849      2.586425
  N      -3.671515     -6.449629      3.615358
  C      -4.794980     -7.325156      3.227658
  C      -6.065299     -6.870467      3.924057
  N      -6.227120     -5.411815      3.840207
  Mo     -4.593462     -4.285014      3.746511
  N      -3.551026     -4.423958      5.430914
  C      -2.553770     -5.484195      5.565849
  C      -3.117855     -6.762213      4.951492
  H      -2.307865     -5.679733      6.621687
  H      -1.603243     -5.211926      5.070968
  H      -3.939046     -7.130985      5.582571
  H      -2.357245     -7.561948      4.883784
  H      -6.918511     -7.390234      3.454755
  H      -6.061136     -7.195326      4.984265
  H      -4.929405     -7.224445      2.141337
  H      -4.574196     -8.386443      3.448588
  H      -2.181324     -5.317385      0.800181
  H      -3.810710     -5.997535      0.820075
  H      -1.723423     -5.953327      3.058775
  H      -2.356039     -7.398701      2.223952
  C      -2.500656     -1.639222     -0.626116
  C      -2.545131     -3.021236      0.024819
  C      -3.747941     -3.174655      0.973762
  C      -5.075710     -3.338399      0.175662
  N      -6.205239     -2.673770      0.815985
  C      -6.587718     -1.384912      0.464199
  C      -6.510110     -0.879055     -0.850564
  C      -6.976570      0.405031     -1.129905
  C      -7.526956      1.221357     -0.140726
  C      -7.603859      0.723166      1.169420
  S      -8.275671      1.668947      2.513986
  C      -7.136176     -0.556641      1.467167
  C      -9.823745     -5.386159      2.513080
  C      -8.303886     -5.233740      2.492998
  C      -7.663669     -5.050338      3.884741
  C      -7.928510     -3.643507      4.401226
  N      -7.623999     -3.499139      5.813180
  C      -7.437939     -2.255610      6.379706
  C      -7.761819     -1.058249      5.706613
  C      -7.521707      0.169926      6.322274
  C      -6.966402      0.257084      7.599127
  C      -6.664240     -0.934282      8.278694
  S      -5.957402     -0.951463      9.909066
  C      -6.909606     -2.171085      7.686005
  C      -1.315911     -3.009111      7.305245
  C      -2.674158     -2.491105      6.828800
  C      -3.783911     -3.527302      6.575683
  C      -4.167452     -4.300586      7.845352
  N      -5.286745     -5.172143      7.540952
  C      -5.854916     -6.018682      8.476409
  C      -6.758248     -7.019254      8.054425
  C      -7.376427     -7.839714      8.989831
  C      -7.128273     -7.699407     10.358770
  C      -6.234031     -6.708438     10.781628
  S      -5.847013     -6.442539     12.491140
  C      -5.596310     -5.875753      9.851538
  H      -1.651752     -1.555599     -1.319539
  H      -2.395921     -0.851382      0.134864
  H      -3.417283     -1.422599     -1.194746
  H      -1.621095     -3.179345      0.604833
  H      -2.567996     -3.799532     -0.756543
  H      -3.836009     -2.230725      1.533667
  H      -4.961596     -2.945788     -0.842135
  H      -5.292438     -4.415102      0.075097
  H      -6.141774     -2.763257      1.839617
  H      -6.111327     -1.492189     -1.658515
  H      -6.913711      0.780842     -2.153497
  H      -7.889749      2.220997     -0.381361
  H      -8.542803      2.784268      1.796718
  H      -7.171181     -0.930814      2.492950
  H     -10.213151     -5.541033      1.496604
  H     -10.324096     -4.496950      2.922184
  H     -10.127665     -6.250620      3.123685
  H      -8.007740     -4.381510      1.859172
  H      -7.860393     -6.127377      2.026138
  H      -8.154249     -5.758633      4.585472
  H      -8.992026     -3.407495      4.229509
  H      -7.325764     -2.932198      3.811109
  H      -7.064652     -4.237359      6.237414
  H      -8.188941     -1.084977      4.705303
  H      -7.766312      1.086852      5.781671
  H      -6.779094      1.226854      8.060993
  H      -5.787194      0.386132     10.015297
  H      -6.681241     -3.096297      8.216925
  H      -0.819244     -3.624522      6.543060
  H      -1.402472     -3.610812      8.221873
  H      -0.647421     -2.165898      7.530899
  H      -3.070869     -1.777011      7.570707
  H      -2.546453     -1.923164      5.893609
  H      -4.677754     -2.944871      6.307648
  H      -3.313206     -4.869732      8.260373
  H      -4.458253     -3.563521      8.610976
  H      -5.246470     -5.527465      6.585231
  H      -6.979852     -7.129101      6.990723
  H      -8.074306     -8.607772      8.650349
  H      -7.624998     -8.347549     11.081242
  H      -6.645932     -7.418667     12.979033
  H      -4.903581     -5.109297     10.199707
  N      -5.117837     -2.556984      3.642197
  H      -4.666600     -1.631220      3.683143
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.854570157641
  N      -3.564874     -4.227954      1.988316
  C      -3.057795     -5.484415      1.447804
  C      -2.616968     -6.387783      2.581673
  N      -3.671868     -6.451403      3.611472
  C      -4.794700     -7.328305      3.224974
  C      -6.064931     -6.874744      3.922300
  N      -6.228501     -5.416341      3.837937
  Mo     -4.596356     -4.287776      3.742254
  N      -3.553017     -4.424338      5.426017
  C      -2.554399     -5.483333      5.560938
  C      -3.116854     -6.762495      4.947383
  H      -2.308140     -5.678160      6.616817
  H      -1.604267     -5.210171      5.065774
  H      -3.937000     -7.132463      5.579105
  H      -2.354943     -7.561007      4.879556
  H      -6.918079     -7.395793      3.454341
  H      -6.059175     -7.199161      4.982638
  H      -4.930356     -7.227745      2.138785
  H      -4.572562     -8.389329      3.445747
  H      -2.185259     -5.319002      0.794394
  H      -3.814735     -5.998814      0.817374
  H      -1.724603     -5.953544      3.053350
  H      -2.356771     -7.399408      2.218873
  C      -2.494714     -1.636200     -0.622086
  C      -2.542193     -3.019652      0.025411
  C      -3.747188     -3.174115      0.971516
  C      -5.072806     -3.336590      0.170427
  N      -6.205121     -2.675363      0.809801
  C      -6.584418     -1.383693      0.463537
  C      -6.502350     -0.871607     -0.848519
  C      -6.966459      0.414256     -1.123358
  C      -7.518833      1.226485     -0.132040
  C      -7.600478      0.722038      1.175490
  S      -8.275374      1.662563      2.522349
  C      -7.135141     -0.559756      1.468664
  C      -9.827533     -5.385399      2.513927
  C      -8.306860     -5.238269      2.492685
  C      -7.665289     -5.055651      3.883852
  C      -7.930474     -3.649512      4.402262
  N      -7.623136     -3.506184      5.813687
  C      -7.438548     -2.263167      6.381575
  C      -7.762836     -1.065211      5.709685
  C      -7.523410      0.162345      6.326853
  C      -6.968456      0.248382      7.603936
  C      -6.665294     -0.943572      8.282023
  S      -5.958735     -0.962447      9.912546
  C      -6.910008     -2.179769      7.687910
  C      -1.318402     -3.003703      7.297881
  C      -2.677906     -2.488960      6.821739
  C      -3.786172     -3.527293      6.570507
  C      -4.167313     -4.299593      7.841580
  N      -5.284600     -5.174222      7.539663
  C      -5.854263     -6.015939      8.478456
  C      -6.754916     -7.020547      8.060184
  C      -7.374246     -7.836322      8.998835
  C      -7.129754     -7.687518     10.367526
  C      -6.238206     -6.692555     10.786683
  S      -5.855702     -6.415840     12.495511
  C      -5.599501     -5.864327      9.853356
  H      -1.643528     -1.551623     -1.312661
  H      -2.391744     -0.850305      0.141094
  H      -3.409407     -1.417404     -1.192979
  H      -1.619570     -3.180179      0.606958
  H      -2.564257     -3.795944     -0.757914
  H      -3.836465     -2.230966      1.532508
  H      -4.956501     -2.940581     -0.845813
  H      -5.288471     -4.413030      0.065319
  H      -6.144881     -2.769511      1.833283
  H      -6.102140     -1.481168     -1.658191
  H      -6.900337      0.794482     -2.144952
  H      -7.879824      2.227621     -0.368960
  H      -8.542142      2.780097      1.808430
  H      -7.174394     -0.938975      2.492232
  H     -10.217552     -5.545688      1.498654
  H     -10.324774     -4.491667      2.917157
  H     -10.134586     -6.244656      3.130363
  H      -8.008738     -4.387612      1.857721
  H      -7.866311     -6.133840      2.026533
  H      -8.155370     -5.764582      4.584212
  H      -8.994811     -3.414876      4.233438
  H      -7.330093     -2.936878      3.811104
  H      -7.061942     -4.244167      6.235944
  H      -8.189429     -1.090954      4.708202
  H      -7.768212      1.079737      5.787219
  H      -6.782121      1.217749      8.067062
  H      -5.783871      0.374592     10.018194
  H      -6.680730     -3.105548      8.217644
  H      -0.821530     -3.620037      6.536578
  H      -1.402550     -3.603128      8.216274
  H      -0.651072     -2.158720      7.520562
  H      -3.075379     -1.774530      7.562921
  H      -2.551651     -1.922075      5.885691
  H      -4.681174     -2.946563      6.302831
  H      -3.311734     -4.866116      8.257305
  H      -4.459513     -3.561616      8.605859
  H      -5.244387     -5.533472      6.585513
  H      -6.973474     -7.137050      6.996596
  H      -8.069888     -8.607689      8.662314
  H      -7.627114     -8.332174     11.092552
  H      -6.655257     -7.389654     12.987412
  H      -4.908430     -5.095128     10.198803
  N      -5.123101     -2.560477      3.637831
  H      -4.670252     -1.635361      3.678523
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.854572903057
  N      -3.566785     -4.228127      1.985908
  C      -3.060105     -5.484637      1.444991
  C      -2.617907     -6.387827      2.578426
  N      -3.672095     -6.452126      3.608983
  C      -4.794466     -7.330148      3.223643
  C      -6.064656     -6.877554      3.921767
  N      -6.229354     -5.419318      3.837510
  Mo     -4.598402     -4.289218      3.739779
  N      -3.553671     -4.423777      5.422601
  C      -2.554114     -5.481942      5.557147
  C      -3.115693     -6.762017      4.944622
  H      -2.306896     -5.676127      6.612925
  H      -1.604582     -5.208134      5.061173
  H      -3.934838     -7.132783      5.577168
  H      -2.352857     -7.559630      4.876503
  H      -6.917757     -7.399248      3.454462
  H      -6.057925     -7.202147      4.982094
  H      -4.931106     -7.229872      2.137541
  H      -4.571206     -8.390928      3.444404
  H      -2.188375     -5.319202      0.790487
  H      -3.817685     -5.999258      0.815573
  H      -1.725570     -5.952978      3.049587
  H      -2.357264     -7.399248      2.215379
  C      -2.491337     -1.633785     -0.619152
  C      -2.540704     -3.018231      0.026036
  C      -3.747536     -3.173595      0.969689
  C      -5.071143     -3.335684      0.165745
  N      -6.205962     -2.677459      0.803921
  C      -6.583304     -1.383972      0.461437
  C      -6.497789     -0.867573     -0.848650
  C      -6.960155      0.419581     -1.120252
  C      -7.513790      1.229031     -0.127386
  C      -7.598663      0.720324      1.178269
  S      -8.274673      1.657484      2.526850
  C      -7.135379     -0.563009      1.468120
  C      -9.829364     -5.383347      2.513583
  C      -8.308081     -5.241362      2.493157
  C      -7.666346     -5.059182      3.884265
  C      -7.931453     -3.653427      4.403927
  N      -7.622816     -3.511021      5.815081
  C      -7.438941     -2.268383      6.383842
  C      -7.762472     -1.069816      5.712656
  C      -7.523260      0.157173      6.331075
  C      -6.969215      0.242127      7.608621
  C      -6.666605     -0.950439      8.285912
  S      -5.961617     -0.970941      9.917139
  C      -6.911245     -2.186044      7.690630
  C      -1.319559     -3.000547      7.292719
  C      -2.680038     -2.487571      6.817673
  C      -3.787280     -3.527230      6.567371
  C      -4.166055     -4.299908      7.838867
  N      -5.281795     -5.176787      7.538433
  C      -5.853180     -6.014734      8.479465
  C      -6.752978     -7.021152      8.063724
  C      -7.374007     -7.833085      9.004558
  C      -7.132062     -7.678634     10.373083
  C      -6.241457     -6.681738     10.789717
  S      -5.862237     -6.397553     12.498026
  C      -5.601073     -5.857320      9.854193
  H      -1.638358     -1.548299     -1.307381
  H      -2.390196     -0.849129      0.145545
  H      -3.404518     -1.413860     -1.192017
  H      -1.619235     -3.180182      0.609009
  H      -2.561759     -3.793224     -0.758615
  H      -3.838191     -2.230838      1.531129
  H      -4.953001     -2.936993     -0.849280
  H      -5.285711     -4.411989      0.056959
  H      -6.147997     -2.774428      1.827211
  H      -6.096235     -1.474597     -1.659601
  H      -6.891476      0.803005     -2.140490
  H      -7.873155      2.231377     -0.361658
  H      -8.541582      2.776451      1.815279
  H      -7.177404     -0.945792      2.490276
  H     -10.218726     -5.548308      1.498812
  H     -10.323944     -4.485577      2.910893
  H     -10.140205     -6.237804      3.134790
  H      -8.006695     -4.392603      1.857217
  H      -7.870179     -6.139023      2.028564
  H      -8.156141     -5.768705      4.584189
  H      -8.996013     -3.419076      4.236531
  H      -7.331852     -2.940301      3.812527
  H      -7.060083     -4.248602      6.236021
  H      -8.188089     -1.094477      4.710728
  H      -7.767381      1.075046      5.791930
  H      -6.783365      1.211099      8.072736
  H      -5.784197      0.365745     10.023149
  H      -6.682710     -3.112221      8.219996
  H      -0.823397     -3.617943      6.531790
  H      -1.401594     -3.598148      8.212498
  H      -0.652476     -2.154617      7.512650
  H      -3.077804     -1.773404      7.558959
  H      -2.555059     -1.920784      5.881385
  H      -4.683218     -2.947591      6.300412
  H      -3.309152     -4.864714      8.254262
  H      -4.459138     -3.562105      8.602926
  H      -5.242063     -5.538460      6.585295
  H      -6.969612     -7.141924      7.000199
  H      -8.068893     -8.606010      8.670047
  H      -7.630609     -8.320402     11.099848
  H      -6.662675     -7.369277     12.992595
  H      -4.910615     -5.086839     10.197942
  N      -5.127126     -2.562484      3.635415
  H      -4.672788     -1.637994      3.675555
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.854574512116
  N      -3.567860     -4.228724      1.983844
  C      -3.061458     -5.485266      1.442617
  C      -2.618650     -6.388486      2.575774
  N      -3.672340     -6.452844      3.606866
  C      -4.794526     -7.331505      3.222510
  C      -6.064649     -6.879383      3.921112
  N      -6.230002     -5.421271      3.836788
  Mo     -4.599647     -4.290206      3.737533
  N      -3.553558     -4.423126      5.419476
  C      -2.553633     -5.481019      5.553844
  C      -3.115028     -6.761731      4.942391
  H      -2.305463     -5.674614      6.609500
  H      -1.604629     -5.207023      5.056970
  H      -3.933554     -7.132626      5.575663
  H      -2.351789     -7.558963      4.874242
  H      -6.917697     -7.401461      3.454153
  H      -6.057449     -7.204104      4.981440
  H      -4.931717     -7.231696      2.136424
  H      -4.570642     -8.392099      3.443549
  H      -2.190147     -5.319790      0.787578
  H      -3.819386     -5.999879      0.813636
  H      -1.726202     -5.953503      3.046600
  H      -2.357993     -7.399857      2.212616
  C      -2.488743     -1.631705     -0.616798
  C      -2.539063     -3.017059      0.026421
  C      -3.747420     -3.173666      0.967982
  C      -5.069499     -3.335607      0.161810
  N      -6.206193     -2.680040      0.799546
  C      -6.582508     -1.385187      0.460476
  C      -6.495365     -0.865280     -0.848041
  C      -6.956556      0.422974     -1.116412
  C      -7.510314      1.230076     -0.121693
  C      -7.596740      0.717820      1.182410
  S      -8.272161      1.652126      2.533119
  C      -7.134924     -0.566794      1.468962
  C      -9.830733     -5.383281      2.513563
  C      -8.309244     -5.244101      2.493478
  C      -7.667205     -5.061641      3.884366
  C      -7.932341     -3.656044      4.404524
  N      -7.623389     -3.514449      5.815592
  C      -7.439712     -2.272273      6.385423
  C      -7.762175     -1.072848      5.715260
  C      -7.522953      0.153388      6.335227
  C      -6.970009      0.236806      7.613332
  C      -6.668833     -0.956628      8.289770
  S      -5.965650     -0.979261      9.921759
  C      -6.913505     -2.191462      7.692937
  C      -1.319612     -2.997445      7.288247
  C      -2.680720     -2.485987      6.813496
  C      -3.787295     -3.526629      6.564276
  C      -4.164424     -4.299308      7.836186
  N      -5.278903     -5.178058      7.536771
  C      -5.852178     -6.012726      8.479517
  C      -6.751797     -7.019991      8.065562
  C      -7.374821     -7.828600      9.007940
  C      -7.135126     -7.669835     10.376364
  C      -6.244730     -6.671961     10.791243
  S      -5.868319     -6.382236     12.499169
  C      -5.602243     -5.851001      9.854144
  H      -1.634400     -1.545027     -1.303142
  H      -2.389458     -0.848047      0.149172
  H      -3.400795     -1.411279     -1.191253
  H      -1.618527     -3.179848      0.610652
  H      -2.558897     -3.790954     -0.759363
  H      -3.839411     -2.231288      1.529859
  H      -4.950182     -2.934789     -0.852260
  H      -5.283035     -4.411834      0.050264
  H      -6.149538     -2.779373      1.822628
  H      -6.093356     -1.470242     -1.660443
  H      -6.886572      0.809218     -2.135571
  H      -7.868413      2.233488     -0.353405
  H      -8.538480      2.772892      1.824240
  H      -7.178142     -0.952583      2.490052
  H     -10.219666     -5.552326      1.499252
  H     -10.323826     -4.482736      2.906233
  H     -10.143554     -6.234152      3.138672
  H      -8.005746     -4.396674      1.856767
  H      -7.872951     -6.143122      2.030095
  H      -8.156342     -5.771555      4.584334
  H      -8.996866     -3.421544      4.237454
  H      -7.332634     -2.942898      3.813292
  H      -7.060035     -4.251901      6.235907
  H      -8.186778     -1.096098      4.712848
  H      -7.766105      1.071956      5.796760
  H      -6.784189      1.205219      8.078591
  H      -5.788082      0.357284     10.029595
  H      -6.686558     -3.118141      8.222048
  H      -0.824086     -3.616430      6.528200
  H      -1.400312     -3.592916      8.209523
  H      -0.652571     -2.150776      7.505430
  H      -3.078713     -1.771584      7.554445
  H      -2.556512     -1.919693      5.876811
  H      -4.683824     -2.947747      6.297682
  H      -3.306443     -4.862629      8.251483
  H      -4.458339     -3.561717      8.600044
  H      -5.238969     -5.541746      6.584471
  H      -6.966745     -7.144065      7.002055
  H      -8.069526     -8.602286      8.674770
  H      -7.635130     -8.309112     11.104341
  H      -6.669372     -7.352441     12.995526
  H      -4.911982     -5.079838     10.196688
  N      -5.129355     -2.563755      3.632493
  H      -4.673655     -1.639879      3.672948
103
Coordinates from ORCA-job /scratch/magstr/orcajob__5658516-ysvh/orca E -7129.854574975066
  N      -3.568386     -4.228536      1.983804
  C      -3.061756     -5.484867      1.442279
  C      -2.618939     -6.388393      2.575190
  N      -3.672431     -6.452713      3.606475
  C      -4.794618     -7.331484      3.222463
  C      -6.064745     -6.879465      3.921184
  N      -6.230148     -5.421369      3.837059
  Mo     -4.599870     -4.290018      3.737573
  N      -3.552999     -4.422725      5.419016
  C      -2.553062     -5.480677      5.552947
  C      -3.114761     -6.761445      4.941911
  H      -2.304074     -5.674169      6.608422
  H      -1.604444     -5.206637      5.055360
  H      -3.933113     -7.132201      5.575493
  H      -2.351589     -7.558731      4.873651
  H      -6.917731     -7.401463      3.454005
  H      -6.057694     -7.204457      4.981441
  H      -4.931878     -7.231955      2.136357
  H      -4.570610     -8.392018      3.443715
  H      -2.190428     -5.319003      0.787357
  H      -3.819563     -5.999341      0.813045
  H      -1.726322     -5.953678      3.045945
  H      -2.358507     -7.399746      2.211840
  C      -2.487772     -1.630323     -0.614928
  C      -2.538204     -3.016008      0.027613
  C      -3.747451     -3.173337      0.967924
  C      -5.068645     -3.335633      0.160385
  N      -6.206352     -2.681465      0.797790
  C      -6.583223     -1.386584      0.459254
  C      -6.496088     -0.866185     -0.849043
  C      -6.957786      0.422015     -1.116881
  C      -7.511988      1.228453     -0.121850
  C      -7.598319      0.715698      1.182049
  S      -8.274134      1.649090      2.533137
  C      -7.136046     -0.568874      1.468045
  C      -9.830710     -5.381789      2.512972
  C      -8.309165     -5.244116      2.493679
  C      -7.667439     -5.061836      3.884704
  C      -7.932303     -3.656264      4.405017
  N      -7.623582     -3.515141      5.816181
  C      -7.439320     -2.273082      6.386239
  C      -7.760635     -1.073351      5.716163
  C      -7.520683      0.152636      6.336347
  C      -6.968129      0.235507      7.614639
  C      -6.668483     -0.958264      8.291199
  S      -5.966001     -0.981621      9.923470
  C      -6.913927     -2.192832      7.694125
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  C      -2.680428     -2.485775      6.813171
  C      -3.786857     -3.526607      6.564095
  C      -4.163342     -4.299782      7.835802
  N      -5.277693     -5.178725      7.536510
  C      -5.851997     -6.012409      8.479416
  C      -6.753001     -7.018474      8.065626
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  C      -7.137470     -7.667222     10.376579
  C      -6.245646     -6.670546     10.791295
  S      -5.869061     -6.380847     12.499163
  C      -5.601852     -5.850790      9.854033
  H      -1.632760     -1.542925     -1.300328
  H      -2.389709     -0.846972      0.151517
  H      -3.399307     -1.410094     -1.190273
  H      -1.618207     -3.178796      0.612697
  H      -2.556999     -3.789545     -0.758567
  H      -3.840354     -2.231105      1.529882
  H      -4.948775     -2.933796     -0.853215
  H      -5.281308     -4.411919      0.047584
  H      -6.149865     -2.780907      1.820833
  H      -6.093703     -1.470695     -1.661638
  H      -6.887859      0.808769     -2.135870
  H      -7.870437      2.231831     -0.353210
  H      -8.541028      2.770030      1.824757
  H      -7.178883     -0.955101      2.489016
  H     -10.219070     -5.551987      1.498615
  H     -10.323204     -4.480195      2.903934
  H     -10.144695     -6.231422      3.139162
  H      -8.004116     -4.397287      1.856904
  H      -7.873644     -6.143802      2.030875
  H      -8.156349     -5.772012      4.584569
  H      -8.996618     -3.421140      4.237688
  H      -7.331944     -2.943376      3.814124
  H      -7.059948     -4.252495      6.236290
  H      -8.184842     -1.096057      4.713556
  H      -7.762891      1.071432      5.797836
  H      -6.781526      1.203725      8.079969
  H      -5.789487      0.354980     10.032373
  H      -6.688496     -3.119631      8.223635
  H      -0.824287     -3.616856      6.527239
  H      -1.399075     -3.591844      8.209004
  H      -0.651609     -2.150415      7.503109
  H      -3.078255     -1.771644      7.554477
  H      -2.556726     -1.919166      5.876610
  H      -4.683551     -2.947828      6.297815
  H      -3.304931     -4.862951      8.250477
  H      -4.457184     -3.562733      8.600168
  H      -5.238160     -5.542260      6.584168
  H      -6.968064     -7.142573      7.002129
  H      -8.073021     -8.598730      8.675070
  H      -7.638454     -8.305628     11.104654
  H      -6.671087     -7.350110     12.995712
  H      -4.910540     -5.080560     10.196547
  N      -5.129644     -2.563553      3.632440
  H      -4.673241     -1.640023      3.673094
