104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.152486332242
  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      -5.467997     -2.203546      4.801539
  H      -5.080305     -3.107816      6.142585
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.226133874577
  N      -2.924500     -3.765421      2.252400
  C      -2.527500     -4.885162      1.398087
  C      -2.264871     -6.139805      2.227589
  N      -3.399122     -6.427051      3.117233
  C      -4.545625     -7.028381      2.433719
  C      -5.872611     -6.751632      3.183221
  N      -5.918165     -5.454593      3.854505
  Mo     -4.094579     -4.530205      3.844530
  N      -2.917192     -4.996234      5.367791
  C      -2.278930     -6.311333      5.332493
  C      -2.962033     -7.214099      4.282612
  H      -2.355908     -6.816227      6.306297
  H      -1.206567     -6.213574      5.101962
  H      -3.864900     -7.651829      4.723528
  H      -2.289056     -8.031432      3.990792
  H      -6.689479     -6.835136      2.437980
  H      -6.047178     -7.566349      3.911360
  H      -4.615614     -6.573640      1.439269
  H      -4.428752     -8.113123      2.300925
  H      -1.613513     -4.652212      0.832170
  H      -3.320053     -5.096680      0.652957
  H      -1.406019     -5.925082      2.869381
  H      -2.030989     -6.988861      1.571521
  C      -3.739460     -1.103570     -0.394591
  C      -3.282787     -2.468860      0.111590
  C      -3.761952     -2.799591      1.547935
  C      -5.187616     -3.380341      1.688566
  N      -6.230656     -2.517115      2.206040
  C      -6.592438     -1.270099      1.608719
  C      -7.281046     -1.197853      0.391450
  C      -7.680918      0.025967     -0.127847
  C      -7.417530      1.202618      0.555246
  C      -6.746457      1.146179      1.778922
  S      -6.385356      2.583882      2.718677
  C      -6.331909     -0.084230      2.297497
  C      -9.371097     -5.933894      5.675301
  C      -8.128349     -6.326779      4.866883
  C      -7.158781     -5.167681      4.652281
  C      -7.720951     -3.850357      4.173437
  N      -7.574502     -2.947692      5.330851
  C      -7.747422     -1.575844      5.356899
  C      -8.590817     -0.847589      4.504716
  C      -8.838801      0.499247      4.725293
  C      -8.239250      1.176087      5.774786
  C      -7.356710      0.484293      6.610384
  S      -6.518115      1.269413      7.939395
  C      -7.109251     -0.869514      6.397162
  C      -1.202742     -5.338836      8.417470
  C      -1.337198     -4.296941      7.305285
  C      -2.691037     -4.164947      6.548240
  C      -3.905478     -4.297274      7.533488
  N      -5.170645     -4.447943      6.795315
  C      -5.973225     -5.513062      7.343170
  C      -5.660371     -6.860122      7.132803
  C      -6.352393     -7.854189      7.818759
  C      -7.360256     -7.529861      8.710685
  C      -7.701757     -6.186613      8.909161
  S      -8.967694     -5.666414      9.983142
  C      -7.001726     -5.194615      8.221101
  H      -3.332194     -0.923739     -1.388114
  H      -3.395689     -0.312895      0.275376
  H      -4.828240     -1.052998     -0.447191
  H      -2.188933     -2.490053      0.120613
  H      -3.630793     -3.243221     -0.580463
  H      -3.684666     -1.842192      2.101752
  H      -5.540021     -3.864310      0.743126
  H      -4.975858     -4.181949      2.441354
  H      -5.840072     -2.236414      3.101406
  H      -7.486761     -2.128492     -0.128693
  H      -8.202181      0.056621     -1.075469
  H      -7.732139      2.153095      0.144550
  H      -6.893476      3.481672      1.862872
  H      -5.806987     -0.106271      3.256862
  H      -9.963802     -6.815739      5.908296
  H      -9.994675     -5.239171      5.110653
  H      -9.084951     -5.438282      6.610131
  H      -8.465331     -6.733704      3.902210
  H      -7.618396     -7.140595      5.396140
  H      -6.721651     -4.846903      5.582093
  H      -8.713361     -3.804384      3.682850
  H      -6.884940     -3.595524      3.539987
  H      -6.644381     -3.278680      5.542286
  H      -9.064840     -1.372417      3.677694
  H      -9.518547      1.022578      4.066378
  H      -8.453252      2.222019      5.945091
  H      -7.143231      2.452017      7.875191
  H      -6.438311     -1.421412      7.074519
  H      -1.433423     -6.347454      8.078691
  H      -1.845075     -5.093685      9.262204
  H      -0.170607     -5.326937      8.766802
  H      -1.143272     -3.313292      7.742857
  H      -0.568522     -4.461169      6.543678
  H      -2.701131     -3.118000      6.171611
  H      -3.741344     -5.171178      8.175198
  H      -3.955619     -3.407833      8.186960
  H      -4.716158     -4.765358      5.895491
  H      -4.850547     -7.107805      6.450225
  H      -6.086353     -8.891963      7.665481
  H      -7.872467     -8.311191      9.257166
  H      -9.265893     -6.868242     10.498868
  H      -7.231223     -4.140687      8.375443
  N      -4.915758     -2.953830      4.998094
  H      -5.317413     -2.089337      4.619800
  H      -4.978168     -2.913605      6.016940
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.268169588828
  N      -2.937641     -3.754161      2.259044
  C      -2.534745     -4.879226      1.401416
  C      -2.277671     -6.131678      2.232980
  N      -3.422336     -6.420844      3.123086
  C      -4.574423     -7.028488      2.435926
  C      -5.898067     -6.759739      3.189359
  N      -5.937933     -5.457785      3.858370
  Mo     -4.115659     -4.513546      3.845615
  N      -2.944677     -4.986012      5.384235
  C      -2.309319     -6.306417      5.347234
  C      -2.989962     -7.207382      4.296951
  H      -2.392439     -6.816131      6.320198
  H      -1.232817     -6.210770      5.122619
  H      -3.896596     -7.643828      4.735127
  H      -2.316883     -8.028540      4.005549
  H      -6.716997     -6.849554      2.447621
  H      -6.064862     -7.576705      3.918581
  H      -4.641974     -6.576031      1.438650
  H      -4.451828     -8.115986      2.305608
  H      -1.612757     -4.650710      0.840317
  H      -3.319610     -5.092518      0.648160
  H      -1.420216     -5.918260      2.882441
  H      -2.039089     -6.985531      1.579217
  C      -3.694080     -1.084048     -0.403892
  C      -3.255602     -2.455000      0.110763
  C      -3.760131     -2.778038      1.537667
  C      -5.198555     -3.340571      1.649665
  N      -6.250302     -2.459368      2.131897
  C      -6.585702     -1.228193      1.506042
  C      -7.212932     -1.187581      0.251779
  C      -7.594925      0.027351     -0.306781
  C      -7.376523      1.222622      0.372397
  C      -6.769522      1.192230      1.634262
  S      -6.471531      2.650303      2.574048
  C      -6.371932     -0.028537      2.192838
  C      -9.359977     -5.929040      5.742033
  C      -8.141163     -6.323611      4.895925
  C      -7.175229     -5.165767      4.675679
  C      -7.764354     -3.824599      4.230575
  N      -7.593151     -2.919450      5.402003
  C      -7.768796     -1.554671      5.418695
  C      -8.617570     -0.827771      4.567014
  C      -8.848284      0.525958      4.788456
  C      -8.225281      1.204172      5.831646
  C      -7.335003      0.505059      6.661510
  S      -6.464063      1.288726      7.978441
  C      -7.104029     -0.853449      6.451877
  C      -1.202060     -5.357289      8.411897
  C      -1.355860     -4.296682      7.317177
  C      -2.716731     -4.161208      6.580207
  C      -3.914678     -4.324649      7.589575
  N      -5.190449     -4.489691      6.869841
  C      -5.958926     -5.579894      7.403849
  C      -5.622832     -6.918597      7.156802
  C      -6.296284     -7.942099      7.821777
  C      -7.311182     -7.654992      8.727309
  C      -7.672685     -6.319591      8.959585
  S      -8.956355     -5.842362     10.044416
  C      -6.988926     -5.296258      8.296590
  H      -3.268957     -0.903786     -1.395749
  H      -3.353696     -0.291787      0.272611
  H      -4.784808     -1.019682     -0.475581
  H      -2.158826     -2.487073      0.137321
  H      -3.598766     -3.230254     -0.588172
  H      -3.687850     -1.823846      2.094262
  H      -5.542435     -3.821127      0.709149
  H      -5.008409     -4.153065      2.398566
  H      -5.904241     -2.164692      3.044085
  H      -7.385778     -2.129376     -0.267194
  H      -8.069063      0.039780     -1.284827
  H      -7.678928      2.167610     -0.070984
  H      -6.943140      3.529035      1.671093
  H      -5.904029     -0.036513      3.181498
  H      -9.956425     -6.813436      5.981030
  H      -9.996577     -5.219811      5.202174
  H      -9.048310     -5.447290      6.680832
  H      -8.499440     -6.716855      3.931703
  H      -7.622133     -7.147653      5.403765
  H      -6.720961     -4.865634      5.609579
  H      -8.765287     -3.783841      3.771554
  H      -6.964134     -3.543439      3.563606
  H      -6.639964     -3.201722      5.627524
  H      -9.106868     -1.350123      3.745152
  H      -9.532378      1.058422      4.132838
  H      -8.425629      2.258331      5.999794
  H      -7.082525      2.480560      7.910842
  H      -6.424570     -1.413315      7.118803
  H      -1.431467     -6.366628      8.059241
  H      -1.838581     -5.132485      9.272329
  H      -0.162385     -5.348858      8.755185
  H      -1.161829     -3.315506      7.768267
  H      -0.590944     -4.444106      6.543312
  H      -2.737154     -3.116524      6.216954
  H      -3.719332     -5.210336      8.211083
  H      -3.976835     -3.447925      8.261435
  H      -4.746340     -4.765430      5.943189
  H      -4.813668     -7.137574      6.462144
  H      -6.014713     -8.976623      7.640166
  H      -7.814729     -8.460446      9.255894
  H      -9.237308     -7.066605     10.528191
  H      -7.238925     -4.249272      8.475415
  N      -4.915397     -2.889682      4.931493
  H      -5.295021     -2.030310      4.524817
  H      -4.987635     -2.809796      5.941286
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.297616262982
  N      -2.929438     -3.773325      2.246492
  C      -2.540798     -4.904923      1.379605
  C      -2.295553     -6.159002      2.207223
  N      -3.444901     -6.438414      3.106507
  C      -4.609336     -7.038388      2.422923
  C      -5.918208     -6.764879      3.185394
  N      -5.935725     -5.461228      3.854031
  Mo     -4.105569     -4.512593      3.836513
  N      -2.930906     -5.002744      5.375543
  C      -2.316477     -6.335934      5.332374
  C      -3.015436     -7.228084      4.286862
  H      -2.401011     -6.847795      6.305708
  H      -1.237990     -6.256026      5.102282
  H      -3.926706     -7.653092      4.728631
  H      -2.354487     -8.059882      3.990247
  H      -6.741872     -6.849803      2.449178
  H      -6.085610     -7.583196      3.914157
  H      -4.673209     -6.585024      1.424686
  H      -4.491812     -8.128535      2.291684
  H      -1.614576     -4.689396      0.815916
  H      -3.326529     -5.109811      0.624941
  H      -1.432739     -5.958944      2.857594
  H      -2.067764     -7.019073      1.553914
  C      -3.610217     -1.079082     -0.421432
  C      -3.207556     -2.461097      0.097221
  C      -3.733160     -2.774693      1.516184
  C      -5.192338     -3.302872      1.608469
  N      -6.245208     -2.406330      2.074408
  C      -6.566346     -1.185136      1.438320
  C      -7.136629     -1.158817      0.154326
  C      -7.510979      0.053641     -0.418648
  C      -7.345595      1.255219      0.273400
  C      -6.800612      1.233169      1.566142
  S      -6.577845      2.696226      2.528309
  C      -6.408084      0.016939      2.140847
  C      -9.360586     -5.992709      5.708585
  C      -8.136462     -6.354957      4.854283
  C      -7.182068     -5.182667      4.670830
  C      -7.802114     -3.828430      4.257222
  N      -7.661945     -2.965390      5.467014
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  C      -8.880148      0.496095      4.872331
  C      -8.287115      1.149341      5.953573
  C      -7.432333      0.423243      6.803715
  S      -6.595928      1.174661      8.169150
  C      -7.207049     -0.933923      6.577758
  C      -1.145257     -5.360028      8.378309
  C      -1.316525     -4.306098      7.277952
  C      -2.689034     -4.165257      6.569292
  C      -3.867300     -4.305648      7.606328
  N      -5.152130     -4.479267      6.904024
  C      -5.924668     -5.548633      7.458031
  C      -5.608963     -6.898979      7.236140
  C      -6.308921     -7.899316      7.911520
  C      -7.333583     -7.577445      8.800806
  C      -7.671303     -6.230279      9.005321
  S      -8.975069     -5.706425     10.057415
  C      -6.958301     -5.227775      8.337193
  H      -3.169195     -0.902660     -1.411360
  H      -3.259898     -0.291806      0.260645
  H      -4.699704     -0.984610     -0.508363
  H      -2.109623     -2.517883      0.135678
  H      -3.557991     -3.230724     -0.608185
  H      -3.651548     -1.827073      2.079816
  H      -5.541820     -3.774466      0.672886
  H      -5.027843     -4.128477      2.345122
  H      -5.940226     -2.109916      3.001537
  H      -7.271806     -2.101645     -0.377923
  H      -7.940379      0.062637     -1.420926
  H      -7.644480      2.198362     -0.183526
  H      -7.021942      3.566678      1.597054
  H      -5.997175      0.007590      3.155816
  H      -9.952762     -6.891430      5.921595
  H     -10.005665     -5.271825      5.188710
  H      -9.059484     -5.538036      6.666223
  H      -8.484009     -6.724691      3.875508
  H      -7.610392     -7.188587      5.341513
  H      -6.743059     -4.909420      5.624712
  H      -8.797792     -3.796130      3.797883
  H      -7.021148     -3.496329      3.584080
  H      -6.703464     -3.204181      5.739527
  H      -9.119197     -1.356332      3.775552
  H      -9.533474      1.054009      4.200758
  H      -8.481280      2.206040      6.134179
  H      -7.204160      2.376689      8.093546
  H      -6.553761     -1.517734      7.253241
  H      -1.388938     -6.374474      8.039721
  H      -1.762901     -5.128300      9.254525
  H      -0.096198     -5.360282      8.704561
  H      -1.104821     -3.320237      7.716807
  H      -0.564814     -4.465084      6.489784
  H      -2.710401     -3.130632      6.193030
  H      -3.665119     -5.184219      8.239064
  H      -3.918847     -3.415509      8.262429
  H      -4.725190     -4.761258      5.975744
  H      -4.799018     -7.146797      6.552024
  H      -6.046276     -8.945680      7.749456
  H      -7.864356     -8.365817      9.334866
  H      -9.288896     -6.922401     10.553481
  H      -7.195921     -4.173261      8.492202
  N      -4.850399     -2.852072      4.878714
  H      -5.206020     -1.987180      4.469182
  H      -4.908841     -2.753574      5.888069
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.319328597605
  N      -2.948414     -3.771603      2.255427
  C      -2.561563     -4.901389      1.381065
  C      -2.320166     -6.157318      2.203338
  N      -3.473028     -6.437402      3.102565
  C      -4.637912     -7.035561      2.415573
  C      -5.937738     -6.769380      3.183795
  N      -5.944411     -5.466749      3.855368
  Mo     -4.121642     -4.501851      3.841091
  N      -2.948280     -5.003339      5.383396
  C      -2.342725     -6.340385      5.332697
  C      -3.046733     -7.227122      4.287495
  H      -2.428047     -6.856940      6.304328
  H      -1.263229     -6.265990      5.102664
  H      -3.960533     -7.649382      4.727418
  H      -2.389861     -8.061867      3.987732
  H      -6.764994     -6.853641      2.452334
  H      -6.098862     -7.591991      3.908677
  H      -4.697222     -6.578684      1.418255
  H      -4.514551     -8.125372      2.280235
  H      -1.632005     -4.688529      0.820722
  H      -3.342748     -5.101959      0.620840
  H      -1.458085     -5.965760      2.858337
  H      -2.093292     -7.019103      1.550933
  C      -3.550318     -1.050613     -0.407138
  C      -3.178422     -2.441389      0.110317
  C      -3.732293     -2.754660      1.515859
  C      -5.205860     -3.256891      1.577810
  N      -6.258192     -2.351150      2.025713
  C      -6.559549     -1.140409      1.365781
  C      -7.072522     -1.133196      0.056310
  C      -7.431477      0.072291     -0.541489
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  C      -6.826631      1.276281      1.463712
  S      -6.666611      2.750487      2.427579
  C      -6.447206      0.069347      2.065629
  C      -9.354686     -6.012269      5.727471
  C      -8.145386     -6.366477      4.850190
  C      -7.183630     -5.196572      4.682127
  C      -7.814482     -3.829850      4.307638
  N      -7.676482     -3.002621      5.536914
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  C      -8.663114     -0.897992      4.678950
  C      -8.878145      0.461989      4.908091
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  C      -7.445152      0.402008      6.850225
  S      -6.608367      1.167043      8.213135
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  C      -1.112217     -5.372403      8.338002
  C      -1.312429     -4.309189      7.252221
  C      -2.700813     -4.166149      6.580229
  C      -3.852897     -4.315069      7.644510
  N      -5.148956     -4.503337      6.962089
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  C      -7.325770     -7.609508      8.850034
  C      -7.663965     -6.263542      9.056243
  S      -8.989659     -5.744023     10.093413
  C      -6.945396     -5.256269      8.399464
  H      -3.088934     -0.871496     -1.388614
  H      -3.200328     -0.271319      0.285764
  H      -4.636213     -0.933770     -0.515271
  H      -2.081514     -2.515336      0.167004
  H      -3.525371     -3.203279     -0.606217
  H      -3.651483     -1.814838      2.091396
  H      -5.553052     -3.720064      0.639067
  H      -5.068295     -4.097685      2.301168
  H      -5.992242     -2.057608      2.966771
  H      -7.177007     -2.079131     -0.477487
  H      -7.816168      0.071366     -1.562781
  H      -7.599325      2.218840     -0.331244
  H      -7.076887      3.606407      1.464618
  H      -6.089020      0.067337      3.099653
  H      -9.953507     -6.911132      5.928189
  H     -10.002346     -5.274230      5.234254
  H      -9.041476     -5.584963      6.693082
  H      -8.505226     -6.712211      3.867065
  H      -7.619379     -7.214217      5.313360
  H      -6.745370     -4.956200      5.646920
  H      -8.815788     -3.798727      3.863665
  H      -7.062095     -3.461016      3.615416
  H      -6.718554     -3.214968      5.837539
  H      -9.120693     -1.398201      3.824967
  H      -9.519949      1.020238      4.224252
  H      -8.475213      2.185803      6.150655
  H      -7.210143      2.373067      8.110825
  H      -6.578812     -1.538673      7.322884
  H      -1.362894     -6.385677      7.996997
  H      -1.708815     -5.153959      9.233282
  H      -0.055531     -5.377887      8.642367
  H      -1.089735     -3.325642      7.693405
  H      -0.577234     -4.459717      6.445997
  H      -2.735775     -3.133317      6.205325
  H      -3.631630     -5.192254      8.273485
  H      -3.899748     -3.424423      8.298672
  H      -4.737043     -4.768686      6.027757
  H      -4.776344     -7.174731      6.617242
  H      -6.031160     -8.975313      7.803453
  H      -7.864165     -8.399901      9.374694
  H      -9.307363     -6.966635     10.576262
  H      -7.189553     -4.203209      8.552488
  N      -4.831144     -2.809921      4.830179
  H      -5.165847     -1.942102      4.408775
  H      -4.886219     -2.690503      5.839017
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.335921236187
  N      -2.970998     -3.771857      2.265558
  C      -2.584113     -4.895333      1.382439
  C      -2.342482     -6.155074      2.196469
  N      -3.496788     -6.439408      3.094161
  C      -4.659450     -7.035366      2.402371
  C      -5.950585     -6.778542      3.178722
  N      -5.946196     -5.479083      3.855648
  Mo     -4.135821     -4.496885      3.846447
  N      -2.961835     -5.010042      5.387684
  C      -2.364536     -6.349614      5.327548
  C      -3.072871     -7.230000      4.281510
  H      -2.448580     -6.871942      6.296695
  H      -1.284601     -6.279982      5.096199
  H      -3.988199     -7.651460      4.719310
  H      -2.418988     -8.066328      3.977839
  H      -6.783515     -6.859861      2.453937
  H      -6.104246     -7.606782      3.898627
  H      -4.715753     -6.572231      1.407512
  H      -4.528523     -8.123927      2.259454
  H      -1.652817     -4.680566      0.825059
  H      -3.361330     -5.091431      0.617060
  H      -1.480849     -5.971922      2.855023
  H      -2.115382     -7.016292      1.542718
  C      -3.490372     -1.016607     -0.379683
  C      -3.150389     -2.417192      0.131319
  C      -3.734713     -2.735987      1.521177
  C      -5.220749     -3.213066      1.550905
  N      -6.271687     -2.302727      1.987355
  C      -6.557165     -1.101641      1.305965
  C      -7.016182     -1.111842     -0.023957
  C      -7.363762      0.085784     -0.644078
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  S      -6.760853      2.795532      2.336365
  C      -6.489564      0.114998      2.000269
  C      -9.345396     -6.034393      5.738223
  C      -8.150413     -6.380283      4.840390
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  C      -7.809705     -3.837461      4.360061
  N      -7.684911     -3.044871      5.606786
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  C      -8.868743      0.419466      4.934258
  C      -8.290764      1.093021      6.009576
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  S      -6.636505      1.157697      8.258501
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  C      -7.669026     -6.263714      9.101042
  S      -9.009068     -5.735301     10.122881
  C      -6.935807     -5.261060      8.452771
  H      -3.006520     -0.832048     -1.350003
  H      -3.142661     -0.248552      0.327648
  H      -4.571412     -0.878143     -0.510287
  H      -2.055440     -2.507762      0.207491
  H      -3.491437     -3.168585     -0.599517
  H      -3.656277     -1.805980      2.112412
  H      -5.564749     -3.665141      0.606101
  H      -5.110482     -4.071004      2.258257
  H      -6.043705     -2.017709      2.941132
  H      -7.089984     -2.060568     -0.557833
  H      -7.706898      0.074627     -1.680551
  H      -7.568617      2.232071     -0.458700
  H      -7.141044      3.637875      1.348031
  H      -6.178171      0.121071      3.048789
  H      -9.954326     -6.931154      5.921499
  H      -9.990875     -5.275846      5.273561
  H      -9.019636     -5.639689      6.712690
  H      -8.522374     -6.696902      3.851864
  H      -7.628999     -7.244985      5.277029
  H      -6.740438     -5.014473      5.670807
  H      -8.816277     -3.810027      3.927614
  H      -7.084885     -3.432082      3.653999
  H      -6.733654     -3.238902      5.939622
  H      -9.106003     -1.450346      3.868184
  H      -9.494835      0.975156      4.233040
  H      -8.470089      2.158618      6.156427
  H      -7.229347      2.366250      8.124417
  H      -6.610774     -1.562248      7.399674
  H      -1.325223     -6.395140      7.953993
  H      -1.641312     -5.173882      9.206258
  H      -0.003818     -5.389833      8.572186
  H      -1.065635     -3.332020      7.658446
  H      -0.583580     -4.457907      6.394198
  H      -2.753943     -3.141966      6.209040
  H      -3.597897     -5.195963      8.304949
  H      -3.870769     -3.427566      8.319539
  H      -4.741932     -4.782935      6.075189
  H      -4.773624     -7.202046      6.681511
  H      -6.053883     -8.989410      7.858481
  H      -7.895785     -8.398137      9.412532
  H      -9.340922     -6.959418     10.594854
  H      -7.176162     -4.206639      8.601168
  N      -4.813201     -2.781056      4.789964
  H      -5.129295     -1.910264      4.361287
  H      -4.862971     -2.645782      5.798129
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.349016633816
  N      -3.001435     -3.770207      2.281471
  C      -2.611130     -4.885174      1.390892
  C      -2.365464     -6.148452      2.197027
  N      -3.520321     -6.439340      3.091533
  C      -4.677880     -7.034634      2.393649
  C      -5.962511     -6.788659      3.177246
  N      -5.949404     -5.492636      3.858983
  Mo     -4.154915     -4.491769      3.857892
  N      -2.980364     -5.013946      5.397046
  C      -2.388454     -6.354224      5.328122
  C      -3.098787     -7.229722      4.280936
  H      -2.470269     -6.881983      6.294875
  H      -1.308258     -6.287639      5.095586
  H      -4.014879     -7.652046      4.716423
  H      -2.445999     -8.066480      3.974888
  H      -6.801067     -6.867202      2.459309
  H      -6.108507     -7.622106      3.892589
  H      -4.732357     -6.564336      1.401979
  H      -4.537419     -8.121154      2.242105
  H      -1.679225     -4.664879      0.836471
  H      -3.384231     -5.078918      0.620649
  H      -1.504492     -5.971353      2.858207
  H      -2.135994     -7.007878      1.541418
  C      -3.440489     -0.977724     -0.338789
  C      -3.129463     -2.388006      0.161819
  C      -3.744785     -2.716554      1.534478
  C      -5.240496     -3.170564      1.530019
  N      -6.288837     -2.256669      1.958353
  C      -6.560762     -1.065859      1.256389
  C      -6.970375     -1.094241     -0.089515
  C      -7.308589      0.093913     -0.732523
  C      -7.273037      1.318085     -0.060466
  C      -6.894633      1.344376      1.289653
  S      -6.850347      2.837774      2.243399
  C      -6.532548      0.158432      1.940033
  C      -9.340110     -6.046410      5.754187
  C      -8.160576     -6.388492      4.836698
  C      -7.166501     -5.234313      4.707490
  C      -7.796028     -3.847267      4.408287
  N      -7.683279     -3.081048      5.665047
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  C      -8.844825      0.380545      4.936439
  C      -8.270983      1.069944      6.003072
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  S      -6.633990      1.165494      8.263916
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  N      -5.131522     -4.545321      7.063405
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  S      -9.023607     -5.759639     10.154438
  C      -6.926478     -5.281086      8.509815
  H      -2.933858     -0.785397     -1.296102
  H      -3.098002     -0.222438      0.384941
  H      -4.516180     -0.821180     -0.491618
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  H      -7.015693     -2.046711     -0.619483
  H      -7.614305      0.070313     -1.780555
  H      -7.547814      2.239032     -0.576479
  H      -7.204103      3.666059      1.233323
  H      -6.259862      0.175497      2.998602
  H      -9.961747     -6.937931      5.921558
  H      -9.980004     -5.267042      5.317341
  H      -8.999435     -5.683976      6.735460
  H      -8.545821     -6.677037      3.844574
  H      -7.647260     -7.269909      5.248765
  H      -6.737050     -5.070299      5.695698
  H      -8.808168     -3.825118      3.986492
  H      -7.096477     -3.414548      3.689316
  H      -6.741125     -3.268959      6.027003
  H      -9.085784     -1.504200      3.900901
  H      -9.457211      0.929581      4.217822
  H      -8.440213      2.140176      6.126383
  H      -7.213556      2.376485      8.095679
  H      -6.621123     -1.571148      7.452185
  H      -1.288271     -6.401221      7.909405
  H      -1.577005     -5.193466      9.178862
  H       0.044237     -5.396614      8.502114
  H      -1.047883     -3.334908      7.629233
  H      -0.595140     -4.447992      6.346137
  H      -2.778367     -3.148369      6.220790
  H      -3.565766     -5.204632      8.338535
  H      -3.843772     -3.436270      8.345747
  H      -4.748529     -4.800153      6.125933
  H      -4.772231     -7.223634      6.727345
  H      -6.073500     -9.010856      7.880447
  H      -7.921711     -8.420530      9.425590
  H      -9.367332     -6.988911     10.604471
  H      -7.163845     -4.226967      8.663420
  N      -4.806834     -2.755313      4.758460
  H      -5.106072     -1.882073      4.322930
  H      -4.852812     -2.606227      5.765817
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.359554970435
  N      -3.031051     -3.774468      2.293297
  C      -2.635443     -4.881283      1.397843
  C      -2.384165     -6.146756      2.198573
  N      -3.539626     -6.443463      3.089283
  C      -4.691607     -7.038513      2.384852
  C      -5.971529     -6.801687      3.174709
  N      -5.950056     -5.508482      3.860026
  Mo     -4.171824     -4.490979      3.867151
  N      -2.997201     -5.019648      5.404226
  C      -2.410261     -6.360628      5.329365
  C      -3.122007     -7.232457      4.281304
  H      -2.490458     -6.892072      6.294489
  H      -1.329715     -6.297724      5.096081
  H      -4.039395     -7.654614      4.714203
  H      -2.470201     -8.070453      3.975470
  H      -6.815916     -6.877077      2.463896
  H      -6.110948     -7.639058      3.886751
  H      -4.745109     -6.561123      1.396527
  H      -4.542293     -8.122841      2.224990
  H      -1.703648     -4.654313      0.845839
  H      -3.404772     -5.074950      0.623543
  H      -1.523538     -5.973560      2.861204
  H      -2.151790     -7.004483      1.541519
  C      -3.391883     -0.943815     -0.296686
  C      -3.107583     -2.363834      0.190689
  C      -3.753434     -2.704085      1.545362
  C      -5.256701     -3.135592      1.506046
  N      -6.301232     -2.217909      1.930459
  C      -6.565538     -1.035661      1.214553
  C      -6.931481     -1.076979     -0.143700
  C      -7.265854      0.102906     -0.803588
  C      -7.270134      1.331403     -0.138822
  C      -6.934351      1.370020      1.222117
  S      -6.941911      2.868906      2.169682
  C      -6.574931      0.193539      1.890366
  C      -9.335334     -6.057382      5.762549
  C      -8.170624     -6.394709      4.826200
  C      -7.155675     -5.252848      4.719019
  C      -7.775485     -3.857609      4.452956
  N      -7.681064     -3.113645      5.719540
  C      -7.870739     -1.736475      5.736245
  C      -8.624835     -1.030006      4.782215
  C      -8.815455      0.345215      4.937567
  C      -8.249241      1.048023      5.999352
  C      -7.455740      0.349920      6.928319
  S      -6.640023      1.168350      8.278734
  C      -7.263000     -1.023593      6.797073
  C      -0.984108     -5.387843      8.206824
  C      -1.281620     -4.311681      7.159155
  C      -2.719596     -4.185698      6.599439
  C      -3.794667     -4.346597      7.732316
  N      -5.121719     -4.561925      7.107961
  C      -5.876214     -5.622642      7.689069
  C      -5.586362     -6.975601      7.448019
  C      -6.331922     -7.970438      8.080600
  C      -7.376467     -7.641499      8.945288
  C      -7.679013     -6.291780      9.174702
  S      -9.038933     -5.765810     10.178268
  C      -6.918928     -5.289363      8.558268
  H      -2.863004     -0.742919     -1.240149
  H      -3.055853     -0.202291      0.444202
  H      -4.462002     -0.771414     -0.470474
  H      -2.018333     -2.482053      0.305639
  H      -3.430394     -3.090810     -0.572577
  H      -3.684560     -1.795855      2.170425
  H      -5.587530     -3.560243      0.543415
  H      -5.205532     -4.026290      2.179149
  H      -6.141875     -1.957007      2.904671
  H      -6.948269     -2.031436     -0.671316
  H      -7.538836      0.069675     -1.860377
  H      -7.542599      2.245007     -0.668764
  H      -7.276243      3.686930      1.144839
  H      -6.333663      0.219403      2.956179
  H      -9.971322     -6.942258      5.910960
  H      -9.966621     -5.255582      5.355149
  H      -8.979583     -5.730329      6.750727
  H      -8.567672     -6.652019      3.830000
  H      -7.668033     -7.293960      5.212169
  H      -6.733846     -5.128634      5.718191
  H      -8.791646     -3.841792      4.037740
  H      -7.096438     -3.400583      3.726618
  H      -6.752297     -3.303818      6.114101
  H      -9.057420     -1.551937      3.929015
  H      -9.411029      0.888119      4.200349
  H      -8.408196      2.122105      6.100688
  H      -7.203051      2.382157      8.078310
  H      -6.637396     -1.580564      7.509355
  H      -1.247976     -6.400064      7.870302
  H      -1.514067     -5.201262      9.151145
  H       0.091949     -5.390972      8.436187
  H      -1.031554     -3.331571      7.596548
  H      -0.604438     -4.434744      6.299157
  H      -2.799217     -3.155111      6.226657
  H      -3.535655     -5.208908      8.367694
  H      -3.815174     -3.440513      8.362407
  H      -4.751824     -4.818814      6.169333
  H      -4.775179     -7.238013      6.768295
  H      -6.102058     -9.022244      7.897175
  H      -7.956001     -8.427346      9.432142
  H      -9.397649     -6.998057     10.607565
  H      -7.150507     -4.234694      8.716335
  N      -4.802345     -2.734752      4.725184
  H      -5.084593     -1.860520      4.280597
  H      -4.846619     -2.571759      5.731287
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.368178670916
  N      -3.060198     -3.781914      2.302356
  C      -2.656757     -4.881188      1.404501
  C      -2.398144     -6.147066      2.202655
  N      -3.554362     -6.449280      3.089158
  C      -4.700314     -7.044775      2.377547
  C      -5.977750     -6.816328      3.171216
  N      -5.950362     -5.525155      3.859175
  Mo     -4.187682     -4.492759      3.875680
  N      -3.013442     -5.025237      5.411327
  C      -2.429876     -6.366487      5.333278
  C      -3.141921     -7.236043      4.284397
  H      -2.509001     -6.899995      6.297639
  H      -1.348890     -6.306833      5.099999
  H      -4.061025     -7.657298      4.714491
  H      -2.490688     -8.075813      3.981209
  H      -6.826768     -6.889043      2.466388
  H      -6.111732     -7.656604      3.880807
  H      -4.753407     -6.560253      1.392760
  H      -4.542614     -8.126780      2.209852
  H      -1.725731     -4.646292      0.854513
  H      -3.422450     -5.077584      0.626895
  H      -1.537847     -5.975082      2.865897
  H      -2.162011     -7.003206      1.544666
  C      -3.351052     -0.914093     -0.253344
  C      -3.087846     -2.343203      0.218370
  C      -3.762157     -2.696706      1.554809
  C      -5.270534     -3.107339      1.479624
  N      -6.310485     -2.184506      1.901224
  C      -6.572111     -1.009413      1.175937
  C      -6.899824     -1.058717     -0.192072
  C      -7.234321      0.114241     -0.864010
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  C      -6.976637      1.391302      1.164964
  S      -7.031578      2.892173      2.108355
  C      -6.616330      0.222709      1.846019
  C      -9.335767     -6.067202      5.761738
  C      -8.184411     -6.398702      4.807781
  C      -7.146711     -5.271522      4.726784
  C      -7.752368     -3.868516      4.490619
  N      -7.678423     -3.144033      5.766082
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  C      -8.776810      0.314606      4.938144
  C      -8.219345      1.026874      5.998424
  C      -7.448837      0.333651      6.949622
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  C      -7.268091     -1.043782      6.839968
  C      -0.944000     -5.380440      8.167582
  C      -1.272526     -4.303725      7.130104
  C      -2.723423     -4.190399      6.602566
  C      -3.775265     -4.354970      7.754365
  N      -5.110593     -4.575294      7.148208
  C      -5.867050     -5.629679      7.736915
  C      -5.587228     -6.983544      7.490043
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  C      -7.397555     -7.641873      8.965564
  C      -7.687559     -6.290665      9.203691
  S      -9.056086     -5.761489     10.194118
  C      -6.911872     -5.291555      8.601778
  H      -2.802185     -0.703152     -1.183056
  H      -3.023041     -0.186305      0.504574
  H      -4.416223     -0.729837     -0.445524
  H      -2.001696     -2.472251      0.350712
  H      -3.400114     -3.057479     -0.561167
  H      -3.699040     -1.799390      2.195966
  H      -5.591272     -3.515725      0.506403
  H      -5.251594     -4.011991      2.135822
  H      -6.180903     -1.937760      2.883125
  H      -6.889249     -2.013510     -0.718767
  H      -7.478965      0.073946     -1.927457
  H      -7.549275      2.252108     -0.743838
  H      -7.352144      3.703232      1.073813
  H      -6.399603      0.256044      2.916601
  H      -9.987630     -6.943949      5.888052
  H      -9.955398     -5.241885      5.384971
  H      -8.966453     -5.778291      6.757004
  H      -8.590986     -6.622015      3.807136
  H      -7.695460     -7.316492      5.166498
  H      -6.735177     -5.188416      5.736226
  H      -8.770853     -3.857993      4.077999
  H      -7.087631     -3.390626      3.762764
  H      -6.766632     -3.345519      6.194437
  H      -9.021390     -1.591532      3.951387
  H      -9.353231      0.853422      4.182949
  H      -8.366482      2.104230      6.080815
  H      -7.187006      2.380095      8.071771
  H      -6.654844     -1.594110      7.565953
  H      -1.207667     -6.393652      7.833904
  H      -1.455794     -5.201812      9.123496
  H       0.136468     -5.376995      8.374819
  H      -1.018757     -3.323109      7.564516
  H      -0.613253     -4.417518      6.255122
  H      -2.818847     -3.160581      6.230590
  H      -3.505998     -5.211292      8.393672
  H      -3.785716     -3.443275      8.375593
  H      -4.752995     -4.838882      6.208395
  H      -4.775262     -7.249010      6.812199
  H      -6.129359     -9.028278      7.917994
  H      -7.991864     -8.425236      9.438259
  H      -9.431432     -6.994793     10.605119
  H      -7.137746     -4.235980      8.761787
  N      -4.802407     -2.718131      4.692679
  H      -5.067339     -1.844601      4.236842
  H      -4.848112     -2.541686      5.697069
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.375308728331
  N      -3.088452     -3.791772      2.309263
  C      -2.675144     -4.884374      1.411116
  C      -2.408139     -6.148906      2.209422
  N      -3.565190     -6.456016      3.091798
  C      -4.705424     -7.052340      2.373234
  C      -5.981983     -6.831586      3.168962
  N      -5.951355     -5.541383      3.858200
  Mo     -4.202466     -4.496437      3.884226
  N      -3.029112     -5.030809      5.419151
  C      -2.447249     -6.371935      5.339992
  C      -3.158857     -7.240233      4.290461
  H      -2.525935     -6.906323      6.304160
  H      -1.365760     -6.314817      5.107488
  H      -4.080029     -7.659608      4.717902
  H      -2.508270     -8.082398      3.991647
  H      -6.834489     -6.902725      2.468935
  H      -6.111261     -7.673646      3.877321
  H      -4.758993     -6.560817      1.392068
  H      -4.540107     -8.132037      2.198400
  H      -1.745391     -4.640821      0.862818
  H      -3.437303     -5.085939      0.630950
  H      -1.548208     -5.975758      2.872640
  H      -2.167869     -7.003784      1.551107
  C      -3.315787     -0.889092     -0.210488
  C      -3.069213     -2.326386      0.245087
  C      -3.770544     -2.693613      1.563193
  C      -5.282046     -3.084882      1.451399
  N      -6.316622     -2.155462      1.869970
  C      -6.579516     -0.986637      1.138938
  C      -6.873034     -1.039268     -0.237067
  C      -7.210725      0.128280     -0.916658
  C      -7.289044      1.357891     -0.258618
  C      -7.020446      1.408554      1.116573
  S      -7.119292      2.908073      2.058632
  C      -6.656627      0.246159      1.805864
  C      -9.338966     -6.077002      5.757163
  C      -8.200303     -6.400604      4.785840
  C      -7.140259     -5.289447      4.733357
  C      -7.730613     -3.879304      4.522899
  N      -7.676010     -3.168873      5.804429
  C      -7.852273     -1.788715      5.815564
  C      -8.569241     -1.090861      4.825605
  C      -8.735153      0.291264      4.939236
  C      -8.184464      1.010016      5.998924
  C      -7.436740      0.319157      6.969278
  S      -6.642954      1.152703      8.322466
  C      -7.269313     -1.061714      6.877376
  C      -0.904372     -5.367106      8.131052
  C      -1.264431     -4.291355      7.103151
  C      -2.726526     -4.193844      6.604850
  C      -3.757002     -4.363597      7.773618
  N      -5.099627     -4.587736      7.184408
  C      -5.858310     -5.636121      7.780525
  C      -5.588559     -6.991085      7.528261
  C      -6.365739     -7.979586      8.132354
  C      -7.419269     -7.640701      8.981670
  C      -7.696941     -6.288154      9.228132
  S      -9.072298     -5.754317     10.205816
  C      -6.905590     -5.292971      8.640309
  H      -2.748649     -0.667715     -1.126648
  H      -2.997150     -0.174350      0.563647
  H      -4.376387     -0.696045     -0.419467
  H      -1.986190     -2.464156      0.393892
  H      -3.370125     -3.028447     -0.549970
  H      -3.713865     -1.806717      2.219150
  H      -5.590135     -3.475469      0.466822
  H      -5.296626     -4.001335      2.091275
  H      -6.214197     -1.922589      2.857981
  H      -6.835782     -1.992693     -0.764769
  H      -7.430215      0.083702     -1.985390
  H      -7.564519      2.260820     -0.804734
  H      -7.430447      3.715202      1.018308
  H      -6.459533      0.285038      2.879763
  H     -10.006825     -6.944723      5.859822
  H      -9.945540     -5.228371      5.412613
  H      -8.957201     -5.827870      6.758785
  H      -8.614862     -6.588207      3.781085
  H      -7.725910     -7.336528      5.116083
  H      -6.739540     -5.247335      5.751738
  H      -8.750395     -3.873921      4.110638
  H      -7.075540     -3.384207      3.796948
  H      -6.783475     -3.386872      6.265135
  H      -8.986176     -1.621340      3.970424
  H      -9.293676      0.827496      4.168916
  H      -8.319053      2.090085      6.065701
  H      -7.162440      2.375842      8.069773
  H      -6.668935     -1.606827      7.616172
  H      -1.164495     -6.382060      7.800070
  H      -1.400096     -5.196397      9.096859
  H       0.179674     -5.353602      8.317820
  H      -1.010669     -3.309366      7.534578
  H      -0.621745     -4.395268      6.214695
  H      -2.838835     -3.164999      6.234113
  H      -3.477439     -5.214496      8.415844
  H      -3.757908     -3.447457      8.387657
  H      -4.753747     -4.860857      6.243874
  H      -4.775334     -7.259431      6.852828
  H      -6.156926     -9.033186      7.935320
  H      -8.028165     -8.421044      9.440485
  H      -9.465088     -6.987579     10.599781
  H      -7.125265     -4.236414      8.802393
  N      -4.806279     -2.705047      4.662992
  H      -5.053577     -1.833245      4.194764
  H      -4.856385     -2.516341      5.665405
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.381269437458
  N      -3.115611     -3.803907      2.314431
  C      -2.691327     -4.891191      1.417970
  C      -2.415732     -6.152730      2.219098
  N      -3.573529     -6.463406      3.097959
  C      -4.709216     -7.060545      2.373738
  C      -5.985842     -6.846050      3.170428
  N      -5.954387     -5.555199      3.858406
  Mo     -4.216168     -4.501378      3.893246
  N      -3.044448     -5.036415      5.428221
  C      -2.462717     -6.377062      5.349685
  C      -3.173722     -7.244932      4.300020
  H      -2.541516     -6.911340      6.314184
  H      -1.380728     -6.321662      5.118523
  H      -4.097196     -7.661148      4.725377
  H      -2.524421     -8.090275      4.006645
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  H      -4.764221     -6.562711      1.395969
  H      -4.537632     -8.138193      2.192942
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  H      -1.556194     -5.976513      2.881773
  H      -2.171575     -7.007085      1.561377
  C      -3.284225     -0.869522     -0.170024
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  C      -0.866689     -5.348798      8.097196
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  N      -5.089417     -4.601438      7.217880
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  H      -2.699961     -0.638318     -1.072840
  H      -2.976257     -0.166447      0.618932
  H      -4.340413     -0.669953     -0.395240
  H      -1.971101     -2.458417      0.435858
  H      -3.339701     -3.004689     -0.538585
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  H      -5.584523     -3.438683      0.425593
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  H      -6.241554     -1.911111      2.830545
  H      -6.784546     -1.968858     -0.809913
  H      -7.386552      0.099417     -2.035741
  H      -7.582629      2.271591     -0.853183
  H      -7.507157      3.723466      0.977135
  H      -6.513225      0.306347      2.846634
  H     -10.028652     -6.938335      5.834256
  H      -9.937676     -5.210567      5.439770
  H      -8.951623     -5.869452      6.759328
  H      -8.640128     -6.551164      3.757940
  H      -7.758909     -7.349385      5.069398
  H      -6.747191     -5.296814      5.764736
  H      -8.735037     -3.888702      4.134738
  H      -7.066211     -3.380026      3.822364
  H      -6.802277     -3.421152      6.320376
  H      -8.960144     -1.639784      3.985220
  H      -9.243358      0.812016      4.158529
  H      -8.273352      2.082157      6.053208
  H      -7.131780      2.373170      8.066536
  H      -6.677725     -1.615364      7.653155
  H      -1.119987     -6.365935      7.767879
  H      -1.348564     -5.186859      9.071491
  H       0.220058     -5.322193      8.265554
  H      -1.008426     -3.290995      7.508141
  H      -0.630820     -4.367892      6.178514
  H      -2.860732     -3.168475      6.238233
  H      -3.449559     -5.220306      8.433987
  H      -3.733595     -3.454793      8.400785
  H      -4.754984     -4.884774      6.276626
  H      -4.772969     -7.270791      6.886383
  H      -6.177599     -9.042123      7.944514
  H      -8.056442     -8.425707      9.438049
  H      -9.491479     -6.991747     10.594701
  H      -7.112272     -4.244253      8.843357
  N      -4.812181     -2.694530      4.636240
  H      -5.040683     -1.825118      4.154775
  H      -4.870064     -2.494618      5.636374
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.389188113734
  N      -3.146963     -3.823511      2.320647
  C      -2.707902     -4.895536      1.416854
  C      -2.414779     -6.157790      2.211506
  N      -3.568632     -6.480918      3.088096
  C      -4.704345     -7.072321      2.357978
  C      -5.982970     -6.868214      3.160513
  N      -5.953888     -5.579580      3.854989
  Mo     -4.227619     -4.524980      3.901133
  N      -3.041080     -5.079531      5.419853
  C      -2.459641     -6.417903      5.329853
  C      -3.173784     -7.274373      4.279797
  H      -2.531814     -6.958329      6.291741
  H      -1.378958     -6.361983      5.093121
  H      -4.098227     -7.691078      4.702165
  H      -2.527305     -8.119981      3.980649
  H      -6.840334     -6.935505      2.467450
  H      -6.104164     -7.714961      3.864689
  H      -4.764135     -6.560648      1.387691
  H      -4.527955     -8.146565      2.162112
  H      -1.783806     -4.626301      0.871633
  H      -3.464122     -5.109193      0.633387
  H      -1.554224     -5.979830      2.872000
  H      -2.166308     -7.005594      1.547142
  C      -3.258729     -0.822513     -0.084756
  C      -3.037578     -2.279520      0.320125
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  C      -5.304340     -3.046680      1.398161
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  C      -6.794788     -0.948482     -0.276948
  C      -7.127996      0.227427     -0.935658
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  H      -2.658336     -0.567808     -0.970588
  H      -2.961603     -0.141601      0.729495
  H      -4.310097     -0.615518     -0.323754
  H      -1.961510     -2.431645      0.500425
  H      -3.314089     -2.948507     -0.513749
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  H      -5.565351     -3.379412      0.376847
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  H      -6.266336     -1.928519      2.825144
  H      -6.705879     -1.880406     -0.835500
  H      -7.290325      0.208155     -2.015562
  H      -7.546908      2.339912     -0.776876
  H      -7.540388      3.739217      1.099044
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  H     -10.059707     -6.918668      5.782420
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  H      -8.958073     -5.894264      6.726358
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  H      -6.751911     -5.345298      5.768928
  H      -8.716816     -3.936812      4.131635
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  H      -6.842665     -3.420007      6.359348
  H      -8.999012     -1.750893      3.925345
  H      -9.334563      0.691993      3.994182
  H      -8.425589      2.062445      5.849168
  H      -7.330210      2.462824      7.870736
  H      -6.783872     -1.516054      7.621289
  H      -1.043195     -6.443425      7.672814
  H      -1.231368     -5.281968      9.003838
  H       0.315456     -5.411126      8.147907
  H      -0.934363     -3.365010      7.457639
  H      -0.600529     -4.423597      6.096735
  H      -2.830170     -3.221605      6.245378
  H      -3.366069     -5.291962      8.440557
  H      -3.615014     -3.525961      8.427098
  H      -4.740033     -4.939993      6.322110
  H      -4.817323     -7.315728      6.954269
  H      -6.268734     -9.029639      8.041702
  H      -8.091176     -8.334344      9.564213
  H      -9.439244     -6.844568     10.745490
  H      -7.007301     -4.188580      8.930861
  N      -4.764802     -2.700510      4.641448
  H      -4.968610     -1.824640      4.164044
  H      -4.818409     -2.504107      5.639145
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.397961293033
  N      -3.175013     -3.833898      2.325440
  C      -2.709735     -4.894736      1.425780
  C      -2.402900     -6.150418      2.225647
  N      -3.559030     -6.482428      3.093445
  C      -4.690155     -7.072024      2.350218
  C      -5.979021     -6.878148      3.141481
  N      -5.964514     -5.590945      3.839540
  Mo     -4.250019     -4.531551      3.904873
  N      -3.057481     -5.095377      5.419982
  C      -2.471087     -6.430113      5.333610
  C      -3.176456     -7.283083      4.282147
  H      -2.544449     -6.970274      6.295548
  H      -1.389859     -6.371371      5.100246
  H      -4.104332     -7.700189      4.696104
  H      -2.528942     -8.129137      3.985929
  H      -6.830121     -6.947651      2.442269
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  H      -4.746654     -6.551609      1.384510
  H      -4.507592     -8.143505      2.146480
  H      -1.785920     -4.609343      0.888527
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  H      -1.547976     -5.963837      2.890170
  H      -2.142476     -6.995554      1.562297
  C      -3.209368     -0.805701     -0.045133
  C      -3.005671     -2.268065      0.351151
  C      -3.799525     -2.695203      1.600554
  C      -5.312732     -3.033757      1.350634
  N      -6.326954     -2.088165      1.767528
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  C      -9.384023     -6.106799      5.667457
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  S      -8.949840     -5.556816     10.463389
  C      -6.803554     -5.233147      8.838281
  H      -2.580815     -0.543540     -0.911659
  H      -2.932831     -0.136829      0.784420
  H      -4.254522     -0.590425     -0.312377
  H      -1.933790     -2.426954      0.560458
  H      -3.259694     -2.925390     -0.497943
  H      -3.772701     -1.846732      2.306965
  H      -5.523403     -3.338826      0.310889
  H      -5.442920     -3.976733      1.937978
  H      -6.297847     -1.929406      2.774860
  H      -6.659428     -1.847164     -0.894547
  H      -7.260027      0.240046     -2.071082
  H      -7.589537      2.366117     -0.827083
  H      -7.644824      3.756047      1.051446
  H      -6.640460      0.309227      2.851305
  H     -10.103104     -6.943519      5.686011
  H      -9.939822     -5.189466      5.411289
  H      -8.987278     -5.976460      6.689342
  H      -8.676853     -6.477337      3.646386
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  H      -6.773487     -5.403478      5.764880
  H      -8.708977     -3.941917      4.134237
  H      -7.052008     -3.379899      3.850628
  H      -6.879904     -3.457099      6.393700
  H      -8.991078     -1.760464      3.937693
  H      -9.293202      0.689833      3.982695
  H      -8.394867      2.059568      5.848735
  H      -7.332067      2.449595      7.895657
  H      -6.830902     -1.538072      7.681590
  H      -1.012947     -6.462880      7.627068
  H      -1.196042     -5.311979      8.960124
  H       0.338619     -5.423076      8.093167
  H      -0.927788     -3.383651      7.431341
  H      -0.605106     -4.427021      6.062959
  H      -2.836406     -3.242226      6.252657
  H      -3.325842     -5.334255      8.440372
  H      -3.554008     -3.568122      8.440287
  H      -4.758112     -4.976593      6.358546
  H      -4.845231     -7.335753      7.004996
  H      -6.319069     -9.014753      8.113154
  H      -8.112056     -8.280927      9.652406
  H      -9.416494     -6.765038     10.849389
  H      -6.950830     -4.162355      8.992470
  N      -4.725754     -2.683287      4.637115
  H      -4.901688     -1.801357      4.151998
  H      -4.780216     -2.483775      5.637903
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.401261452809
  N      -3.201494     -3.842254      2.332042
  C      -2.710518     -4.891292      1.437558
  C      -2.389744     -6.139415      2.242963
  N      -3.548555     -6.481360      3.099588
  C      -4.673911     -7.067871      2.341817
  C      -5.973295     -6.885286      3.120578
  N      -5.973845     -5.601381      3.823835
  Mo     -4.271271     -4.538177      3.907744
  N      -3.073790     -5.109234      5.419638
  C      -2.483092     -6.439796      5.337643
  C      -3.179799     -7.288868      4.285143
  H      -2.558194     -6.979544      6.299658
  H      -1.401234     -6.378538      5.107923
  H      -4.111645     -7.705632      4.690257
  H      -2.531540     -8.135838      3.992434
  H      -6.817313     -6.955608      2.414303
  H      -6.095576     -7.737620      3.817242
  H      -4.726226     -6.537686      1.381239
  H      -4.485054     -8.136289      2.129168
  H      -1.787427     -4.589694      0.908156
  H      -3.446091     -5.130372      0.640599
  H      -1.541717     -5.943433      2.912650
  H      -2.115765     -6.981450      1.581033
  C      -3.166062     -0.790204     -0.003767
  C      -2.977167     -2.256997      0.384740
  C      -3.809802     -2.697852      1.608134
  C      -5.319910     -3.024906      1.306944
  N      -6.334770     -2.074949      1.714704
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  C      -7.124655      0.272065     -1.043233
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  C      -7.217461      1.474943      1.047564
  S      -7.501589      2.931545      2.033468
  C      -6.836420      0.306159      1.722055
  C      -9.414654     -6.134389      5.604728
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  C      -7.573792      0.316421      6.942930
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  C      -1.185797     -4.372275      6.962980
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  C      -5.639926     -7.016095      7.752383
  C      -6.480383     -7.931215      8.382261
  C      -7.471560     -7.498721      9.262434
  C      -7.625241     -6.128153      9.520405
  S      -8.903347     -5.484109     10.555765
  C      -6.772798     -5.208569      8.896954
  H      -2.510378     -0.520494     -0.850670
  H      -2.911400     -0.132311      0.839928
  H      -4.204666     -0.568506     -0.299117
  H      -1.909908     -2.420855      0.622653
  H      -3.207646     -2.903710     -0.478304
  H      -3.801237     -1.859612      2.324808
  H      -5.479183     -3.304992      0.252549
  H      -5.488458     -3.968803      1.881612
  H      -6.330012     -1.934492      2.726464
  H      -6.616591     -1.826709     -0.950950
  H      -7.238310      0.255669     -2.128026
  H      -7.643842      2.377975     -0.882825
  H      -7.759216      3.763120      0.994483
  H      -6.720368      0.320652      2.804237
  H     -10.150483     -6.963071      5.575618
  H      -9.952100     -5.184996      5.390483
  H      -9.019719     -6.061604      6.644001
  H      -8.698831     -6.426237      3.560423
  H      -7.885436     -7.418345      4.805528
  H      -6.796299     -5.463623      5.759179
  H      -8.694480     -3.940465      4.132265
  H      -7.041010     -3.372232      3.874420
  H      -6.919241     -3.498642      6.435617
  H      -8.962357     -1.759087      3.943743
  H      -9.219365      0.700187      3.967261
  H      -8.339809      2.059318      5.858620
  H      -7.321536      2.429206      7.941588
  H      -6.885853     -1.570378      7.761466
  H      -0.987295     -6.479644      7.582202
  H      -1.167256     -5.339322      8.916970
  H       0.356473     -5.432791      8.041882
  H      -0.924339     -3.399891      7.406349
  H      -0.611212     -4.428400      6.031256
  H      -2.843809     -3.260416      6.258161
  H      -3.290050     -5.373261      8.437629
  H      -3.498738     -3.607457      8.448906
  H      -4.775504     -5.009722      6.390607
  H      -4.874974     -7.354156      7.051371
  H      -6.370040     -8.996593      8.181421
  H      -8.132672     -8.223356      9.735910
  H      -9.392209     -6.680790     10.947059
  H      -6.896302     -4.134488      9.045087
  N      -4.688372     -2.669864      4.633345
  H      -4.832456     -1.780396      4.141696
  H      -4.742026     -2.467091      5.637227
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.402923295674
  N      -3.215913     -3.844823      2.342223
  C      -2.720260     -4.886021      1.445213
  C      -2.394378     -6.133393      2.247641
  N      -3.552381     -6.479753      3.100272
  C      -4.679729     -7.058149      2.338716
  C      -5.978467     -6.882870      3.121162
  N      -5.982024     -5.600765      3.825799
  Mo     -4.281948     -4.544022      3.915003
  N      -3.079755     -5.125920      5.419345
  C      -2.488997     -6.454205      5.332028
  C      -3.188946     -7.295687      4.278897
  H      -2.562268     -6.997165      6.292322
  H      -1.407485     -6.392604      5.100122
  H      -4.122898     -7.709950      4.681989
  H      -2.544814     -8.144832      3.982205
  H      -6.824242     -6.954767      2.416848
  H      -6.095413     -7.736598      3.817346
  H      -4.735272     -6.518536      1.383636
  H      -4.491596     -8.124587      2.116017
  H      -1.798609     -4.577760      0.917270
  H      -3.454522     -5.126411      0.647421
  H      -1.547244     -5.936955      2.918221
  H      -2.118186     -6.972389      1.582777
  C      -3.160179     -0.772094      0.037326
  C      -2.974259     -2.242141      0.415009
  C      -3.817805     -2.694706      1.627207
  C      -5.326593     -3.014755      1.307473
  N      -6.333699     -2.058109      1.719661
  C      -6.609230     -0.878807      1.024918
  C      -6.763847     -0.873634     -0.370346
  C      -7.108367      0.307600     -1.031082
  C      -7.325705      1.501968     -0.342078
  C      -7.184465      1.500516      1.047678
  S      -7.445752      2.955028      2.021869
  C      -6.816965      0.325728      1.724796
  C      -9.400125     -6.139712      5.643359
  C      -8.281612     -6.406636      4.626094
  C      -7.146934     -5.358865      4.717757
  C      -7.698854     -3.928595      4.572203
  N      -7.722675     -3.224516      5.856131
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  C      -8.642243     -1.219857      4.777240
  C      -8.811715      0.169125      4.774987
  C      -8.297740      0.973545      5.786842
  C      -7.607482      0.354230      6.843108
  S      -6.886890      1.282685      8.173115
  C      -7.432579     -1.033856      6.861361
  C      -0.704552     -5.491301      7.897014
  C      -1.177501     -4.388460      6.947388
  C      -2.676239     -4.322698      6.583401
  C      -3.579455     -4.549495      7.831307
  N      -4.976555     -4.690812      7.361192
  C      -5.773512     -5.665559      8.030406
  C      -5.641746     -7.038353      7.764017
  C      -6.486514     -7.952214      8.392074
  C      -7.465119     -7.519048      9.285310
  C      -7.601547     -6.149457      9.559942
  S      -8.861061     -5.506320     10.617318
  C      -6.745023     -5.230819      8.936561
  H      -2.498008     -0.495439     -0.802235
  H      -2.912047     -0.121538      0.888215
  H      -4.196462     -0.548243     -0.264549
  H      -1.908939     -2.407539      0.661072
  H      -3.197140     -2.881370     -0.455431
  H      -3.813411     -1.863532      2.351629
  H      -5.468131     -3.278802      0.247325
  H      -5.510498     -3.960985      1.873431
  H      -6.329068     -1.928571      2.730407
  H      -6.621969     -1.794263     -0.933490
  H      -7.223071      0.296604     -2.111821
  H      -7.602430      2.416188     -0.879515
  H      -7.688471      3.792567      0.979990
  H      -6.694113      0.335152      2.800051
  H     -10.128769     -6.968660      5.626937
  H      -9.947656     -5.197789      5.433283
  H      -8.997714     -6.060013      6.673778
  H      -8.696373     -6.433457      3.595865
  H      -7.866974     -7.414489      4.831355
  H      -6.786537     -5.455131      5.763709
  H      -8.716026     -3.967081      4.151759
  H      -7.069145     -3.383342      3.856967
  H      -6.919099     -3.472307      6.402350
  H      -9.047667     -1.810497      3.957271
  H      -9.338218      0.643745      3.939752
  H      -8.423858      2.060968      5.757630
  H      -7.356690      2.492870      7.787113
  H      -6.872427     -1.501125      7.674598
  H      -0.953568     -6.500518      7.549679
  H      -1.135301     -5.373345      8.893061
  H       0.382905     -5.445243      8.006387
  H      -0.921821     -3.418441      7.396765
  H      -0.609970     -4.430276      6.010945
  H      -2.851113     -3.281951      6.267312
  H      -3.266011     -5.424674      8.427670
  H      -3.466159     -3.659613      8.466178
  H      -4.782034     -5.037542      6.408003
  H      -4.887504     -7.377324      7.052480
  H      -6.389811     -9.016735      8.179258
  H      -8.130699     -8.243497      9.756454
  H      -9.369830     -6.704962     10.990755
  H      -6.855264     -4.156858      9.095398
  N      -4.667103     -2.675226      4.653851
  H      -4.779571     -1.773160      4.168501
  H      -4.730928     -2.484410      5.658153
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.404179494626
  N      -3.230797     -3.850050      2.352419
  C      -2.732463     -4.884670      1.452812
  C      -2.401561     -6.131024      2.252781
  N      -3.557293     -6.481326      3.104088
  C      -4.687119     -7.054131      2.342631
  C      -5.982083     -6.887558      3.132109
  N      -5.989364     -5.603993      3.831104
  Mo     -4.290729     -4.551942      3.923173
  N      -3.084475     -5.140662      5.421490
  C      -2.492229     -6.465959      5.329206
  C      -3.196886     -7.302552      4.277451
  H      -2.562050     -7.011193      6.288464
  H      -1.411380     -6.403141      5.093808
  H      -4.132429     -7.713116      4.681051
  H      -2.557685     -8.154708      3.977257
  H      -6.831149     -6.967091      2.431931
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  H      -4.748682     -6.506781      1.392523
  H      -4.498836     -8.118724      2.111150
  H      -1.812605     -4.570853      0.925112
  H      -3.466099     -5.126695      0.655040
  H      -1.554241     -5.933490      2.922804
  H      -2.124298     -6.968219      1.585918
  C      -3.168829     -0.756544      0.080193
  C      -2.975349     -2.226101      0.447521
  C      -3.827102     -2.693802      1.647739
  C      -5.332590     -3.009893      1.307991
  N      -6.338255     -2.049783      1.719176
  C      -6.609310     -0.866074      1.030513
  C      -6.711552     -0.845659     -0.385643
  C      -7.043154      0.341285     -1.046497
  C      -7.301308      1.526160     -0.336114
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  S      -7.531552      2.951004      2.078663
  C      -6.856037      0.329240      1.751452
  C      -9.395461     -6.140234      5.670098
  C      -8.277940     -6.408160      4.651818
  C      -7.149750     -5.359678      4.726828
  C      -7.709975     -3.938577      4.563421
  N      -7.727395     -3.215189      5.828996
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  C      -8.660072     -1.225596      4.733725
  C      -8.830660      0.163860      4.714797
  C      -8.307860      0.982243      5.706566
  C      -7.609512      0.376045      6.760874
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  C      -7.434802     -1.012871      6.796976
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  C      -1.165806     -4.388962      6.926664
  C      -2.672849     -4.340630      6.582519
  C      -3.558670     -4.591381      7.838942
  N      -4.961383     -4.715038      7.383537
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  C      -7.587710     -6.157145      9.595027
  S      -8.825594     -5.508348     10.672994
  C      -6.719248     -5.243114      8.975642
  H      -2.503816     -0.470002     -0.752705
  H      -2.931700     -0.110618      0.937525
  H      -4.202860     -0.538506     -0.226890
  H      -1.912370     -2.385181      0.702102
  H      -3.185431     -2.860024     -0.430218
  H      -3.829591     -1.870639      2.381249
  H      -5.455566     -3.259240      0.242934
  H      -5.530255     -3.957875      1.865201
  H      -6.346540     -1.931783      2.734312
  H      -6.537156     -1.758318     -0.966568
  H      -7.114253      0.341993     -2.144725
  H      -7.568447      2.444910     -0.873234
  H      -7.757260      3.797519      1.037278
  H      -6.773680      0.327258      2.844855
  H     -10.115465     -6.968995      5.670460
  H      -9.952408     -5.212472      5.454448
  H      -8.991632     -6.044726      6.689795
  H      -8.693684     -6.446283      3.629183
  H      -7.856399     -7.406331      4.862697
  H      -6.787332     -5.443943      5.766578
  H      -8.731155     -3.989452      4.152935
  H      -7.089461     -3.402875      3.834685
  H      -6.928511     -3.460759      6.379698
  H      -9.073863     -1.826699      3.929368
  H      -9.365179      0.627672      3.881821
  H      -8.433608      2.070188      5.663730
  H      -7.348800      2.528584      7.669516
  H      -6.870238     -1.468917      7.611894
  H      -0.897459     -6.505521      7.510429
  H      -1.079789     -5.395248      8.867561
  H       0.430097     -5.433686      7.956226
  H      -0.919812     -3.420107      7.381728
  H      -0.608718     -4.410834      5.981123
  H      -2.866501     -3.299121      6.275621
  H      -3.239414     -5.480580      8.412823
  H      -3.433138     -3.716668      8.491061
  H      -4.787110     -5.063680      6.426545
  H      -4.914445     -7.399557      7.051555
  H      -6.439382     -9.029891      8.168585
  H      -8.155917     -8.248364      9.767590
  H      -9.361065     -6.706099     11.029100
  H      -6.808682     -4.168918      9.147898
  N      -4.649530     -2.680827      4.666152
  H      -4.727881     -1.769220      4.183592
  H      -4.751154     -2.505872      5.666428
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.405873107622
  N      -3.243519     -3.857702      2.358951
  C      -2.741801     -4.887145      1.457867
  C      -2.405254     -6.131435      2.256805
  N      -3.558186     -6.485354      3.108134
  C      -4.689693     -7.055546      2.348353
  C      -5.979851     -6.898519      3.145671
  N      -5.991660     -5.612391      3.837024
  Mo     -4.295510     -4.561466      3.930451
  N      -3.084496     -5.153415      5.423156
  C      -2.489109     -6.475346      5.326834
  C      -3.198480     -7.309688      4.277549
  H      -2.554312     -7.021861      6.285737
  H      -1.409210     -6.410181      5.087329
  H      -4.134736     -7.716855      4.683223
  H      -2.563724     -8.164520      3.974344
  H      -6.832217     -6.987862      2.449950
  H      -6.076598     -7.747801      3.851409
  H      -4.758328     -6.502072      1.402536
  H      -4.500003     -8.118405      2.109490
  H      -1.823910     -4.568013      0.930068
  H      -3.474412     -5.132409      0.660299
  H      -1.557686     -5.931155      2.925654
  H      -2.126614     -6.967872      1.589341
  C      -3.185542     -0.750842      0.111627
  C      -2.981144     -2.218022      0.471501
  C      -3.836105     -2.697445      1.662886
  C      -5.338711     -3.009335      1.310176
  N      -6.337979     -2.043956      1.726286
  C      -6.608058     -0.857010      1.044709
  C      -6.709826     -0.824068     -0.367355
  C      -7.039645      0.368635     -1.017977
  C      -7.292541      1.546945     -0.303146
  C      -7.201851      1.517343      1.102590
  S      -7.511958      2.950042      2.111196
  C      -6.848040      0.331702      1.769213
  C      -9.401774     -6.135160      5.667812
  C      -8.280806     -6.407278      4.657270
  C      -7.152970     -5.362167      4.727696
  C      -7.710523     -3.947832      4.542457
  N      -7.742989     -3.211267      5.797749
  C      -7.951091     -1.835721      5.732851
  C      -8.641197     -1.224345      4.657062
  C      -8.810071      0.165325      4.624483
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  C      -7.640264      0.382610      6.713454
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  C      -0.608939     -5.485699      7.828084
  C      -1.151238     -4.379296      6.903898
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  N      -4.943781     -4.735335      7.402450
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  C      -6.543348     -7.968210      8.406210
  C      -7.494579     -7.520854      9.321417
  C      -7.575705     -6.150447      9.627271
  S      -8.792516     -5.490713     10.721472
  C      -6.694528     -5.244675      9.009177
  H      -2.521692     -0.456478     -0.717212
  H      -2.957539     -0.106706      0.972380
  H      -4.217827     -0.540586     -0.196971
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  H      -3.180052     -2.849380     -0.410655
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  H      -6.347270     -1.933640      2.740950
  H      -6.540548     -1.731316     -0.951645
  H      -7.113107      0.378958     -2.111987
  H      -7.558440      2.470014     -0.832035
  H      -7.768820      3.801943      1.093510
  H      -6.764446      0.319330      2.859325
  H     -10.119556     -6.960981      5.675753
  H      -9.959444     -5.216757      5.444450
  H      -9.002002     -6.029729      6.681400
  H      -8.691570     -6.452042      3.638283
  H      -7.860188     -7.399049      4.875031
  H      -6.796466     -5.437298      5.765928
  H      -8.726741     -4.006563      4.122197
  H      -7.085429     -3.420080      3.817063
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  H      -9.037387     -1.827439      3.841028
  H      -9.324661      0.626864      3.769831
  H      -8.435750      2.074363      5.577295
  H      -7.402498      2.537842      7.618948
  H      -6.928832     -1.460988      7.603562
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  H       0.484282     -5.405157      7.904508
  H      -0.915864     -3.409892      7.362042
  H      -0.605511     -4.382557      5.948340
  H      -2.882292     -3.312267      6.280366
  H      -3.211469     -5.531079      8.395212
  H      -3.399992     -3.769126      8.514534
  H      -4.787167     -5.086958      6.442418
  H      -4.940402     -7.418931      7.057164
  H      -6.490242     -9.033849      8.169393
  H      -8.183043     -8.236355      9.785264
  H      -9.346573     -6.684067     11.072572
  H      -6.762825     -4.169992      9.190541
  N      -4.635926     -2.690086      4.675839
  H      -4.689438     -1.774039      4.195751
  H      -4.785499     -2.532192      5.667937
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.407334870164
  N      -3.243670     -3.870977      2.346971
  C      -2.735105     -4.899600      1.451132
  C      -2.399100     -6.139683      2.255557
  N      -3.554640     -6.492301      3.101925
  C      -4.683941     -7.059217      2.338137
  C      -5.972227     -6.907395      3.136188
  N      -5.988286     -5.618911      3.820443
  Mo     -4.294415     -4.569042      3.917997
  N      -3.086401     -5.159160      5.412562
  C      -2.491990     -6.480756      5.320553
  C      -3.203205     -7.315918      4.273436
  H      -2.558655     -7.024502      6.281090
  H      -1.411563     -6.417669      5.081563
  H      -4.143203     -7.715805      4.678594
  H      -2.573223     -8.176226      3.974164
  H      -6.825340     -7.005008      2.442237
  H      -6.062823     -7.753601      3.846624
  H      -4.752941     -6.500946      1.395304
  H      -4.493540     -8.120879      2.094289
  H      -1.815860     -4.578412      0.926884
  H      -3.462700     -5.149992      0.650440
  H      -1.554439     -5.935640      2.926757
  H      -2.116655     -6.978474      1.592331
  C      -3.172362     -0.758256      0.110248
  C      -2.963682     -2.223495      0.469621
  C      -3.828351     -2.708052      1.651620
  C      -5.328549     -3.014187      1.283611
  N      -6.323921     -2.041869      1.695910
  C      -6.589493     -0.855547      1.012718
  C      -6.678514     -0.815862     -0.401008
  C      -7.005574      0.378958     -1.048196
  C      -7.264919      1.552591     -0.330184
  C      -7.183821      1.515943      1.075765
  S      -7.503103      2.941955      2.089657
  C      -6.834484      0.328581      1.739493
  C      -9.390810     -6.158666      5.655654
  C      -8.277691     -6.416585      4.630153
  C      -7.145888     -5.374852      4.716799
  C      -7.700099     -3.955388      4.544268
  N      -7.742408     -3.232977      5.811451
  C      -7.959803     -1.857834      5.769024
  C      -8.653397     -1.239932      4.703153
  C      -8.844692      0.143351      4.703496
  C      -8.363381      0.952635      5.732258
  C      -7.686455      0.342708      6.802684
  S      -7.016594      1.274959      8.162202
  C      -7.493498     -1.040935      6.821491
  C      -0.581233     -5.461998      7.794879
  C      -1.145714     -4.361961      6.873510
  C      -2.666524     -4.352855      6.562875
  C      -3.525290     -4.638663      7.831504
  N      -4.934763     -4.728804      7.395301
  C      -5.759180     -5.665633      8.084636
  C      -5.712778     -7.042763      7.795063
  C      -6.602747     -7.921300      8.422537
  C      -7.537771     -7.448398      9.341797
  C      -7.585311     -6.074104      9.642550
  S      -8.775340     -5.382692     10.745676
  C      -6.688123     -5.190649      9.014820
  H      -2.504038     -0.460485     -0.712937
  H      -2.954688     -0.114200      0.973550
  H      -4.202221     -0.552603     -0.205440
  H      -1.905489     -2.369580      0.739231
  H      -3.150395     -2.854392     -0.415556
  H      -3.842123     -1.893852      2.394432
  H      -5.429056     -3.243695      0.213205
  H      -5.551221     -3.961922      1.829250
  H      -6.340382     -1.934514      2.711068
  H      -6.504964     -1.719474     -0.987926
  H      -7.071594      0.394686     -2.142418
  H      -7.529343      2.476804     -0.855641
  H      -7.755465      3.798321      1.075159
  H      -6.760898      0.310207      2.832294
  H     -10.112968     -6.982850      5.648217
  H      -9.945297     -5.228048      5.454981
  H      -8.983394     -6.078339      6.673929
  H      -8.694765     -6.438072      3.609355
  H      -7.859101     -7.417481      4.825701
  H      -6.791627     -5.464841      5.757755
  H      -8.715093     -4.011104      4.121214
  H      -7.075059     -3.418517      3.822727
  H      -6.960629     -3.485979      6.406960
  H      -9.039036     -1.834413      3.872096
  H      -9.365172      0.608541      3.859750
  H      -8.505602      2.034711      5.705192
  H      -7.494667      2.473864      7.768921
  H      -6.955671     -1.502390      7.656855
  H      -0.800295     -6.476584      7.445139
  H      -0.978990     -5.381617      8.816591
  H       0.513746     -5.369172      7.859037
  H      -0.915591     -3.389602      7.328648
  H      -0.608304     -4.358590      5.911633
  H      -2.895539     -3.314505      6.263546
  H      -3.202988     -5.550978      8.367011
  H      -3.378696     -3.789761      8.512399
  H      -4.790757     -5.091921      6.437176
  H      -4.992508     -7.414604      7.063972
  H      -6.575641     -8.990073      8.189864
  H      -8.239017     -8.146901      9.812997
  H      -9.337860     -6.562077     11.118101
  H      -6.729282     -4.113513      9.193104
  N      -4.625760     -2.692287      4.654692
  H      -4.660272     -1.776618      4.172632
  H      -4.822599     -2.544001      5.636867
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.408841318021
  N      -3.244600     -3.879134      2.348558
  C      -2.725114     -4.902935      1.455028
  C      -2.390623     -6.141301      2.261798
  N      -3.549545     -6.496887      3.101238
  C      -4.675485     -7.060860      2.331531
  C      -5.960844     -6.921293      3.132022
  N      -5.987215     -5.628150      3.804035
  Mo     -4.294902     -4.578102      3.914043
  N      -3.094193     -5.168875      5.413007
  C      -2.495451     -6.487470      5.321956
  C      -3.205882     -7.322051      4.273381
  H      -2.562694     -7.031898      6.282566
  H      -1.414577     -6.421721      5.085332
  H      -4.149343     -7.715670      4.676666
  H      -2.580564     -8.186914      3.976625
  H      -6.814273     -7.035071      2.440620
  H      -6.039619     -7.762598      3.850055
  H      -4.747415     -6.493816      1.394308
  H      -4.482043     -8.120089      2.077670
  H      -1.803434     -4.576028      0.938320
  H      -3.444469     -5.157233      0.647796
  H      -1.550032     -5.933658      2.937228
  H      -2.102200     -6.980754      1.601601
  C      -3.142926     -0.738183      0.147742
  C      -2.938122     -2.208677      0.495445
  C      -3.818984     -2.709271      1.659544
  C      -5.314733     -3.010769      1.266640
  N      -6.310119     -2.037652      1.678886
  C      -6.590094     -0.854049      1.005176
  C      -6.683767     -0.805483     -0.401310
  C      -7.042803      0.388142     -1.023726
  C      -7.325803      1.551435     -0.290030
  C      -7.236447      1.505129      1.107238
  S      -7.585749      2.916493      2.141979
  C      -6.858299      0.319541      1.746669
  C      -9.393616     -6.180547      5.625226
  C      -8.283254     -6.427024      4.595494
  C      -7.148148     -5.388379      4.698626
  C      -7.697773     -3.966655      4.524278
  N      -7.737161     -3.241148      5.786978
  C      -7.945705     -1.866622      5.743682
  C      -8.639991     -1.243754      4.685044
  C      -8.824826      0.140167      4.689524
  C      -8.331041      0.945702      5.711986
  C      -7.650616      0.330470      6.772675
  S      -6.963745      1.258341      8.121192
  C      -7.468872     -1.055034      6.791314
  C      -0.575637     -5.440116      7.779151
  C      -1.157357     -4.346545      6.862717
  C      -2.678795     -4.358819      6.560764
  C      -3.525712     -4.671183      7.829234
  N      -4.935967     -4.742129      7.399689
  C      -5.774166     -5.661041      8.096775
  C      -5.756811     -7.038860      7.807162
  C      -6.653637     -7.899553      8.446796
  C      -7.565666     -7.408237      9.379247
  C      -7.584840     -6.033177      9.678456
  S      -8.738363     -5.317599     10.802885
  C      -6.683512     -5.167756      9.036945
  H      -2.462730     -0.429376     -0.663046
  H      -2.937591     -0.102839      1.022647
  H      -4.169497     -0.529790     -0.182496
  H      -1.883189     -2.355556      0.781218
  H      -3.110482     -2.831030     -0.400387
  H      -3.843027     -1.903067      2.411231
  H      -5.399395     -3.225571      0.191878
  H      -5.554378     -3.960138      1.803139
  H      -6.333977     -1.933528      2.694975
  H      -6.494682     -1.701827     -0.999514
  H      -7.116586      0.411490     -2.110863
  H      -7.617134      2.473894     -0.794646
  H      -7.813629      3.784080      1.125422
  H      -6.784666      0.292512      2.836252
  H     -10.122918     -7.001637      5.600181
  H      -9.939799     -5.240191      5.440319
  H      -8.984935     -6.123006      6.648670
  H      -8.700725     -6.429533      3.573023
  H      -7.869396     -7.433373      4.775642
  H      -6.802348     -5.485993      5.743529
  H      -8.713651     -4.019328      4.102915
  H      -7.075221     -3.434750      3.797585
  H      -6.964260     -3.501876      6.400888
  H      -9.035216     -1.835019      3.860467
  H      -9.350850      0.608248      3.856206
  H      -8.465969      2.028707      5.686721
  H      -7.386997      2.477385      7.686088
  H      -6.929553     -1.521021      7.620599
  H      -0.782738     -6.457587      7.428406
  H      -0.971607     -5.367438      8.801887
  H       0.517873     -5.332193      7.840150
  H      -0.937681     -3.371389      7.318797
  H      -0.624714     -4.333986      5.898125
  H      -2.928467     -3.323697      6.269078
  H      -3.202994     -5.600733      8.333788
  H      -3.371617     -3.843422      8.534386
  H      -4.804234     -5.110576      6.440566
  H      -5.050193     -7.425345      7.069583
  H      -6.647510     -8.969149      8.216140
  H      -8.268578     -8.092455      9.862877
  H      -9.293810     -6.484484     11.202197
  H      -6.700152     -4.090294      9.218304
  N      -4.621978     -2.699618      4.642788
  H      -4.633402     -1.787231      4.161434
  H      -4.868323     -2.558040      5.614915
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.410469290088
  N      -3.267862     -3.882579      2.341456
  C      -2.730195     -4.900437      1.453138
  C      -2.390644     -6.132898      2.265927
  N      -3.550290     -6.494436      3.100823
  C      -4.670943     -7.063102      2.327093
  C      -5.952940     -6.942408      3.132362
  N      -5.997413     -5.642539      3.788402
  Mo     -4.311509     -4.583170      3.907479
  N      -3.112833     -5.164276      5.409247
  C      -2.498886     -6.474761      5.320394
  C      -3.206186     -7.316549      4.274434
  H      -2.558721     -7.017661      6.282822
  H      -1.419612     -6.397985      5.082152
  H      -4.148879     -7.707292      4.680466
  H      -2.582538     -8.183075      3.980534
  H      -6.807077     -7.082009      2.446096
  H      -6.011966     -7.776502      3.861111
  H      -4.751391     -6.487460      1.396181
  H      -4.469237     -8.118716      2.062159
  H      -1.808209     -4.563068      0.943902
  H      -3.438732     -5.165347      0.639498
  H      -1.555093     -5.914396      2.943838
  H      -2.092530     -6.973824      1.611760
  C      -3.153580     -0.727467      0.165170
  C      -2.944706     -2.199569      0.507626
  C      -3.836220     -2.712147      1.656582
  C      -5.324759     -3.013091      1.246069
  N      -6.313493     -2.032022      1.657503
  C      -6.593223     -0.852335      0.979493
  C      -6.673458     -0.795691     -0.428989
  C      -7.014533      0.402686     -1.055487
  C      -7.288276      1.562278     -0.325835
  C      -7.215706      1.506094      1.075520
  S      -7.545985      2.912553      2.103882
  C      -6.858103      0.316408      1.719158
  C      -9.411476     -6.208349      5.583573
  C      -8.302137     -6.444587      4.554635
  C      -7.161101     -5.410896      4.682520
  C      -7.703442     -3.981771      4.516640
  N      -7.743195     -3.265033      5.786137
  C      -7.936683     -1.889139      5.756985
  C      -8.612271     -1.247051      4.693844
  C      -8.784708      0.138790      4.710331
  C      -8.294849      0.926686      5.750212
  C      -7.631939      0.291429      6.815260
  S      -6.951748      1.197018      8.183911
  C      -7.463227     -1.096116      6.821516
  C      -0.585745     -5.380349      7.758402
  C      -1.187046     -4.299533      6.844923
  C      -2.707345     -4.344970      6.552097
  C      -3.535700     -4.694519      7.820185
  N      -4.948350     -4.753134      7.402093
  C      -5.788295     -5.660858      8.113712
  C      -5.791483     -7.036526      7.819798
  C      -6.676197     -7.887275      8.479726
  C      -7.555121     -7.388617      9.437707
  C      -7.553954     -6.016293      9.741308
  S      -8.659708     -5.290814     10.902967
  C      -6.667577     -5.160513      9.077785
  H      -2.465013     -0.410252     -0.634771
  H      -2.963011     -0.095483      1.046625
  H      -4.177176     -0.521888     -0.177756
  H      -1.893277     -2.341861      0.807893
  H      -3.100439     -2.818793     -0.393581
  H      -3.872066     -1.910220      2.411271
  H      -5.395814     -3.215015      0.168010
  H      -5.578869     -3.960830      1.776178
  H      -6.338107     -1.926065      2.670989
  H      -6.485871     -1.688435     -1.026876
  H      -7.073634      0.433860     -2.147060
  H      -7.560230      2.488767     -0.835281
  H      -7.732423      3.789626      1.075608
  H      -6.788844      0.282252      2.808551
  H     -10.150613     -7.024048      5.538581
  H      -9.944904     -5.258406      5.412162
  H      -9.003935     -6.174000      6.611178
  H      -8.717799     -6.423332      3.529228
  H      -7.897311     -7.458162      4.717556
  H      -6.823646     -5.522517      5.733436
  H      -8.719705     -4.026431      4.094348
  H      -7.080161     -3.447593      3.788945
  H      -6.986336     -3.542557      6.418803
  H      -9.003388     -1.824472      3.856352
  H      -9.298209      0.622015      3.873883
  H      -8.418307      2.011655      5.733143
  H      -7.368208      2.420725      7.765621
  H      -6.938713     -1.577900      7.653104
  H      -0.772652     -6.402106      7.406942
  H      -0.984872     -5.316278      8.778094
  H       0.503000     -5.249755      7.821281
  H      -0.984700     -3.319484      7.300503
  H      -0.658853     -4.277383      5.879004
  H      -2.988769     -3.316214      6.269249
  H      -3.205386     -5.642935      8.284805
  H      -3.375534     -3.893765      8.554812
  H      -4.829759     -5.126254      6.442163
  H      -5.105278     -7.429038      7.066259
  H      -6.683658     -8.954874      8.247664
  H      -8.244331     -8.064363      9.939495
  H      -9.231964     -6.451152     11.298946
  H      -6.665968     -4.084854      9.267216
  N      -4.641257     -2.707208      4.632615
  H      -4.621265     -1.796846      4.159633
  H      -4.914222     -2.564031      5.604488
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.411458401881
  N      -3.265477     -3.889431      2.334179
  C      -2.716995     -4.905436      1.450528
  C      -2.379590     -6.135150      2.268426
  N      -3.542114     -6.496962      3.099535
  C      -4.660276     -7.066644      2.321961
  C      -5.940838     -6.954139      3.128494
  N      -5.996112     -5.647981      3.771682
  Mo     -4.310019     -4.588056      3.899685
  N      -3.117145     -5.165392      5.405914
  C      -2.494018     -6.471526      5.319116
  C      -3.199783     -7.317592      4.274826
  H      -2.549885     -7.013221      6.282761
  H      -1.415491     -6.388393      5.080374
  H      -4.142878     -7.704007      4.682913
  H      -2.578998     -8.186786      3.983639
  H      -6.794332     -7.111504      2.445099
  H      -5.989196     -7.781507      3.865707
  H      -4.744253     -6.484830      1.395374
  H      -4.455924     -8.120133      2.049469
  H      -1.792884     -4.563880      0.947958
  H      -3.417417     -5.175324      0.631275
  H      -1.547598     -5.911218      2.948921
  H      -2.076588     -6.978421      1.619390
  C      -3.134450     -0.724662      0.170952
  C      -2.925794     -2.198468      0.512850
  C      -3.826958     -2.716641      1.651246
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  C      -0.595709     -5.353932      7.749461
  C      -1.202821     -4.279253      6.838962
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  C      -3.539357     -4.715741      7.811020
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  C      -7.587181     -7.344217      9.457509
  C      -7.551135     -5.973953      9.769435
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  C      -6.657537     -5.132944      9.097541
  H      -2.438148     -0.403977     -0.621031
  H      -2.954038     -0.094124      1.055731
  H      -4.155821     -0.519181     -0.182484
  H      -1.876833     -2.339611      0.824687
  H      -3.070359     -2.816301     -0.390865
  H      -3.869319     -1.916791      2.406587
  H      -5.373395     -3.209711      0.149259
  H      -5.576089     -3.961069      1.756342
  H      -6.319400     -1.916391      2.649638
  H      -6.478652     -1.701772     -1.047849
  H      -7.098445      0.412086     -2.167213
  H      -7.609965      2.467973     -0.857282
  H      -7.887493      3.763495      1.093436
  H      -6.794199      0.282576      2.778214
  H     -10.163562     -7.028350      5.489089
  H      -9.940408     -5.260485      5.385539
  H      -9.009232     -6.199866      6.576939
  H      -8.724083     -6.408351      3.491180
  H      -7.911713     -7.467976      4.667793
  H      -6.829457     -5.543282      5.719904
  H      -8.716173     -4.017025      4.091197
  H      -7.074807     -3.448333      3.778140
  H      -6.979607     -3.565913      6.419890
  H      -8.974416     -1.803404      3.873312
  H      -9.261003      0.643377      3.926968
  H      -8.378346      2.001234      5.809854
  H      -7.355964      2.365853      7.877089
  H      -6.915917     -1.621024      7.677958
  H      -0.771345     -6.377042      7.394251
  H      -0.999761     -5.295062      8.765664
  H       0.489429     -5.212291      7.817726
  H      -1.010440     -3.297187      7.296785
  H      -0.675172     -4.252403      5.874046
  H      -3.019272     -3.317405      6.272754
  H      -3.211155     -5.680203      8.241982
  H      -3.371922     -3.939487      8.570638
  H      -4.844602     -5.134021      6.437581
  H      -5.170885     -7.423623      7.053302
  H      -6.765940     -8.921942      8.247008
  H      -8.283487     -8.008282      9.964783
  H      -9.245361     -6.381538     11.328122
  H      -6.629879     -4.059161      9.294928
  N      -4.640984     -2.711824      4.624054
  H      -4.575317     -1.796022      4.164792
  H      -4.934444     -2.565366      5.595211
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -5132.911565518324
  N      -3.261991     -3.890289      2.329251
  C      -2.706415     -4.904584      1.447210
  C      -2.370008     -6.133797      2.267065
  N      -3.533381     -6.496413      3.097972
  C      -4.650646     -7.069301      2.319427
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  N      -5.994577     -5.650463      3.761291
  Mo     -4.306834     -4.589727      3.895880
  N      -3.117184     -5.164323      5.404204
  C      -2.482102     -6.465167      5.315408
  C      -3.186388     -7.315838      4.273102
  H      -2.530238     -7.007389      6.279196
  H      -1.405275     -6.372829      5.073646
  H      -4.127069     -7.701840      4.685520
  H      -2.566174     -8.184699      3.981680
  H      -6.783498     -7.134786      2.447819
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  H      -4.739284     -6.482812      1.396311
  H      -4.443995     -8.120875      2.040791
  H      -1.781359     -4.559468      0.949090
  H      -3.401729     -5.176872      0.624303
  H      -1.539478     -5.906055      2.948125
  H      -2.064714     -6.978290      1.620880
  C      -3.133267     -0.723358      0.169647
  C      -2.917179     -2.195074      0.514859
  C      -3.820544     -2.716330      1.648742
  C      -5.302092     -3.015795      1.224722
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  C      -6.592699     -0.864439      0.939694
  C      -6.688679     -0.828773     -0.464055
  C      -7.063774      0.356931     -1.097103
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  S      -7.616428      2.906831      2.032129
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  C      -8.313080     -6.449498      4.492952
  C      -7.163510     -5.425042      4.652403
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  C      -7.553895     -5.947559      9.786729
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  H      -2.435034     -0.400725     -0.618729
  H      -2.961866     -0.090138      1.053527
  H      -4.153569     -0.524073     -0.188804
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  H      -3.052723     -2.815189     -0.387719
  H      -3.865815     -1.916570      2.402929
  H      -5.362575     -3.204949      0.143869
  H      -5.570315     -3.959289      1.751238
  H      -6.298236     -1.901568      2.642602
  H      -6.488809     -1.728181     -1.051355
  H      -7.136507      0.372402     -2.183947
  H      -7.652906      2.440730     -0.893516
  H      -7.882193      3.763357      1.021938
  H      -6.793533      0.295136      2.750979
  H     -10.168929     -7.032037      5.459783
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  H      -9.008306     -6.218496      6.554885
  H      -8.730154     -6.395114      3.465401
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  H      -6.833695     -5.554907      5.709681
  H      -8.713886     -4.007274      4.089964
  H      -7.069363     -3.446545      3.772713
  H      -6.974417     -3.584474      6.420535
  H      -8.937649     -1.781749      3.880810
  H      -9.223429      0.663839      3.968334
  H      -8.357215      1.990510      5.885947
  H      -7.342633      2.326392      7.964649
  H      -6.913832     -1.658754      7.716385
  H      -0.759220     -6.355868      7.378564
  H      -1.000536     -5.283506      8.758003
  H       0.488777     -5.180634      7.811200
  H      -1.031011     -3.278837      7.300845
  H      -0.687065     -4.225814      5.871503
  H      -3.044704     -3.318878      6.281651
  H      -3.216834     -5.714141      8.204531
  H      -3.369954     -3.983486      8.588329
  H      -4.856138     -5.139870      6.433302
  H      -5.230943     -7.417297      7.032029
  H      -6.849299     -8.895959      8.224680
  H      -8.334422     -7.970175      9.965160
  H      -9.245893     -6.338178     11.358307
  H      -6.596849     -4.045865      9.322943
  N      -4.645294     -2.717849      4.626851
  H      -4.526165     -1.792498      4.191427
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104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.412753659769
  N      -3.258287     -3.890990      2.324094
  C      -2.695663     -4.903533      1.443624
  C      -2.360163     -6.132307      2.265346
  N      -3.524334     -6.495794      3.096123
  C      -4.640695     -7.071949      2.316630
  C      -5.919439     -6.970628      3.127459
  N      -5.992705     -5.653003      3.750591
  Mo     -4.303387     -4.591383      3.891805
  N      -3.117046     -5.163262      5.402248
  C      -2.469921     -6.458601      5.311398
  C      -3.172619     -7.313974      4.271122
  H      -2.510254     -7.001283      6.275298
  H      -1.394896     -6.356964      5.066637
  H      -4.110854     -7.699572      4.687846
  H      -2.552915     -8.182449      3.979488
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  H      -4.734031     -6.480854      1.397004
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  H      -1.769734     -4.554824      0.949901
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  H      -1.531057     -5.900773      2.946912
  H      -2.052612     -6.977983      1.621962
  C      -3.132355     -0.721563      0.168605
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  C      -3.814042     -2.715847      1.646139
  C      -5.292589     -3.015955      1.220142
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  S      -8.579168     -5.160225     11.021938
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  H      -2.432302     -0.396705     -0.616095
  H      -2.970062     -0.085868      1.051682
  H      -4.151531     -0.528586     -0.194814
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  H      -3.035067     -2.813325     -0.384708
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  H      -6.499177     -1.754845     -1.054460
  H      -7.175086      0.332120     -2.199802
  H      -7.696571      2.412633     -0.928916
  H      -7.876754      3.761547      0.951480
  H      -6.793169      0.307125      2.723710
  H     -10.173952     -7.035659      5.429976
  H      -9.933520     -5.264279      5.359032
  H      -9.007116     -6.237141      6.532175
  H      -8.735699     -6.381879      3.439445
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  H      -6.837649     -5.566778      5.699137
  H      -8.711213     -3.997614      4.088861
  H      -7.063626     -3.444805      3.767351
  H      -6.968936     -3.603572      6.421186
  H      -8.899994     -1.760258      3.889174
  H      -9.185012      0.683606      4.010902
  H      -8.335703      1.978119      5.962895
  H      -7.328739      2.284708      8.052633
  H      -6.911757     -1.698002      7.754745
  H      -0.747728     -6.335052      7.362254
  H      -1.002199     -5.273149      8.750133
  H       0.487280     -5.149941      7.805042
  H      -1.052051     -3.261244      7.305704
  H      -0.699162     -4.199329      5.869472
  H      -3.069956     -3.320801      6.290440
  H      -3.223047     -5.747034      8.166188
  H      -3.368189     -4.028156      8.604659
  H      -4.867786     -5.145517      6.428578
  H      -5.291683     -7.409631      7.011740
  H      -6.934036     -8.866776      8.203932
  H      -8.386565     -7.928253      9.966038
  H      -9.247094     -6.291319     11.387521
  H      -6.563230     -4.032125      9.349116
  N      -4.649324     -2.723919      4.629359
  H      -4.477938     -1.790853      4.221603
  H      -4.991526     -2.584384      5.588619
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.412914488285
  N      -3.271196     -3.886942      2.330448
  C      -2.708264     -4.896998      1.448439
  C      -2.371851     -6.126920      2.268306
  N      -3.535610     -6.491783      3.100053
  C      -4.650745     -7.071823      2.320882
  C      -5.931474     -6.970123      3.128669
  N      -6.011010     -5.649820      3.745017
  Mo     -4.319594     -4.589086      3.893458
  N      -3.139336     -5.157209      5.408642
  C      -2.480614     -6.446559      5.314817
  C      -3.177994     -7.306788      4.276186
  H      -2.514027     -6.990715      6.277625
  H      -1.407001     -6.335355      5.067855
  H      -4.113244     -7.696386      4.695542
  H      -2.554122     -8.171807      3.984883
  H      -6.781931     -7.164761      2.451827
  H      -5.960970     -7.781861      3.883826
  H      -4.744661     -6.479347      1.401800
  H      -4.439494     -8.120306      2.035119
  H      -1.782337     -4.546561      0.955953
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  H      -1.542549     -5.894838      2.949771
  H      -2.064050     -6.972055      1.624731
  C      -3.140088     -0.709984      0.180924
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  C      -3.823363     -2.709165      1.654375
  C      -5.301613     -3.007426      1.221786
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  H      -2.431680     -0.379058     -0.596289
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  H      -3.027310     -2.800193     -0.373203
  H      -3.874839     -1.911732      2.410541
  H      -5.359295     -3.186433      0.138800
  H      -5.576934     -3.951457      1.744891
  H      -6.287696     -1.876011      2.641510
  H      -6.487983     -1.740266     -1.065160
  H      -7.121210      0.350945     -2.232281
  H      -7.626045      2.431331     -0.969762
  H      -7.932300      3.758883      0.973334
  H      -6.796020      0.314626      2.721111
  H     -10.179338     -7.050590      5.438094
  H      -9.942458     -5.269059      5.398811
  H      -8.998579     -6.273531      6.547055
  H      -8.763574     -6.367922      3.434573
  H      -7.936341     -7.481658      4.563614
  H      -6.858172     -5.564908      5.690607
  H      -8.733907     -3.997145      4.087346
  H      -7.087896     -3.450166      3.753020
  H      -6.980914     -3.602167      6.402369
  H      -8.911646     -1.751557      3.881733
  H      -9.167232      0.701225      3.984951
  H      -8.281745      2.000589      5.908437
  H      -7.203729      2.323333      7.938108
  H      -6.891116     -1.690046      7.718333
  H      -0.753421     -6.311948      7.361590
  H      -1.029447     -5.266476      8.756197
  H       0.461224     -5.114103      7.818769
  H      -1.100248     -3.242140      7.325954
  H      -0.735009     -4.167383      5.886050
  H      -3.113219     -3.318889      6.304740
  H      -3.248663     -5.748823      8.170821
  H      -3.411531     -4.030535      8.614493
  H      -4.894541     -5.156839      6.433042
  H      -5.274866     -7.429834      7.015550
  H      -6.857401     -8.914408      8.235234
  H      -8.306326     -8.004751     10.016746
  H      -9.074462     -6.384823     11.521723
  H      -6.604402     -4.085779      9.361773
  N      -4.676784     -2.724395      4.631934
  H      -4.491240     -1.794504      4.235668
  H      -5.044046     -2.590835      5.578511
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.413139955930
  N      -3.270080     -3.886940      2.326673
  C      -2.700656     -4.894924      1.445916
  C      -2.364867     -6.124605      2.267279
  N      -3.529228     -6.490396      3.099299
  C      -4.643314     -7.074441      2.319538
  C      -5.923467     -6.977522      3.128796
  N      -6.012816     -5.651303      3.733540
  Mo     -4.319361     -4.590093      3.889729
  N      -3.143791     -5.154754      5.408043
  C      -2.471185     -6.437310      5.311814
  C      -3.165842     -7.303226      4.275722
  H      -2.495601     -6.981900      6.274532
  H      -1.399778     -6.315248      5.061455
  H      -4.098124     -7.693140      4.699848
  H      -2.541567     -8.167217      3.984471
  H      -6.772827     -7.188029      2.455458
  H      -5.944489     -7.782299      3.891585
  H      -4.741877     -6.477509      1.403813
  H      -4.429520     -8.120834      2.027986
  H      -1.773978     -4.540856      0.957697
  H      -3.385581     -5.170043      0.614849
  H      -1.536786     -5.888774      2.949059
  H      -2.055016     -6.970860      1.626419
  C      -3.140082     -0.706158      0.182177
  C      -2.903096     -2.171953      0.535171
  C      -3.818751     -2.707463      1.653447
  C      -5.294125     -3.005805      1.217466
  N      -6.265359     -2.004560      1.625548
  C      -6.597637     -0.865162      0.905088
  C      -6.696565     -0.854364     -0.502474
  C      -7.074134      0.319409     -1.164200
  C      -7.362120      1.499375     -0.472962
  C      -7.272385      1.488692      0.928386
  S      -7.615208      2.925855      1.913078
  C      -6.887209      0.324297      1.608415
  C      -9.426835     -6.256126      5.498215
  C      -8.340554     -6.449980      4.432297
  C      -7.188644     -5.432503      4.617909
  C      -7.708003     -3.978395      4.486550
  N      -7.701786     -3.288460      5.775266
  C      -7.855123     -1.910819      5.812891
  C      -8.495429     -1.202136      4.766985
  C      -8.635926      0.185857      4.846646
  C      -8.147953      0.906073      5.939047
  C      -7.517234      0.201700      6.989316
  S      -6.848066      1.021945      8.420668
  C      -7.378255     -1.186981      6.929946
  C      -0.622365     -5.267283      7.735197
  C      -1.277542     -4.201060      6.853998
  C      -2.787064     -4.326840      6.564811
  C      -3.589196     -4.776642      7.801261
  N      -5.002727     -4.788147      7.389010
  C      -5.856542     -5.661344      8.128831
  C      -5.951627     -7.022042      7.798852
  C      -6.842884     -7.842423      8.484864
  C      -7.637220     -7.330281      9.509026
  C      -7.539876     -5.974997      9.853126
  S      -8.534995     -5.228596     11.106801
  C      -6.646651     -5.147891      9.161475
  H      -2.427957     -0.371783     -0.589678
  H      -3.003663     -0.068633      1.068274
  H      -4.155133     -0.526720     -0.201461
  H      -1.860358     -2.288816      0.875735
  H      -3.008153     -2.795829     -0.367811
  H      -3.873794     -1.910691      2.409277
  H      -5.350054     -3.178979      0.133401
  H      -5.573561     -3.948521      1.739207
  H      -6.269368     -1.859816      2.635532
  H      -6.496010     -1.762878     -1.070122
  H      -7.149296      0.315718     -2.253142
  H      -7.656778      2.407186     -1.010538
  H      -7.940719      3.756243      0.909678
  H      -6.797193      0.326905      2.694942
  H     -10.185162     -7.056371      5.411083
  H      -9.940659     -5.271991      5.393623
  H      -8.995758     -6.298102      6.527309
  H      -8.774337     -6.351707      3.409182
  H      -7.945307     -7.485918      4.521218
  H      -6.866153     -5.575260      5.678419
  H      -8.735417     -3.987223      4.085736
  H      -7.087042     -3.449333      3.744684
  H      -6.977825     -3.619853      6.398827
  H      -8.876555     -1.728490      3.888157
  H      -9.124221      0.724481      4.020532
  H      -8.246970      1.993591      5.970709
  H      -7.164854      2.288995      8.003251
  H      -6.883464     -1.726216      7.746459
  H      -0.743730     -6.285835      7.346443
  H      -1.037154     -5.254466      8.750081
  H       0.453412     -5.076108      7.816649
  H      -1.131221     -3.221315      7.334941
  H      -0.754841     -4.135178      5.888042
  H      -3.146431     -3.320924      6.315827
  H      -3.259712     -5.779020      8.134791
  H      -3.418644     -4.073642      8.630868
  H      -4.911345     -5.164453      6.429498
  H      -5.330902     -7.426197      6.996487
  H      -6.924287     -8.896266      8.221215
  H      -8.340090     -7.981009     10.027688
  H      -9.043516     -6.362209     11.571235
  H      -6.579177     -4.084198      9.389835
  N      -4.686099     -2.729883      4.634083
  H      -4.450672     -1.795987      4.271112
  H      -5.081414     -2.600983      5.570616
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.414420940449
  N      -3.268947     -3.892438      2.324169
  C      -2.701098     -4.900091      1.443830
  C      -2.363730     -6.128793      2.266763
  N      -3.526138     -6.492615      3.103776
  C      -4.640937     -7.082024      2.328602
  C      -5.921025     -6.982190      3.137200
  N      -6.017794     -5.649004      3.725300
  Mo     -4.318619     -4.591855      3.886007
  N      -3.150355     -5.148139      5.410116
  C      -2.462403     -6.422734      5.312206
  C      -3.153981     -7.298055      4.283409
  H      -2.474627     -6.965933      6.275331
  H      -1.393618     -6.288781      5.055102
  H      -4.082313     -7.689076      4.715493
  H      -2.527155     -8.160444      3.993949
  H      -6.768896     -7.207758      2.467737
  H      -5.937287     -7.777256      3.910161
  H      -4.742715     -6.483998      1.413540
  H      -4.425955     -8.127317      2.036210
  H      -1.775011     -4.545724      0.954726
  H      -3.386583     -5.175572      0.613226
  H      -1.533867     -5.890139      2.945610
  H      -2.055637     -6.977339      1.628386
  C      -3.130239     -0.705195      0.185072
  C      -2.888050     -2.169447      0.542844
  C      -3.812086     -2.709488      1.654149
  C      -5.286723     -3.003526      1.211701
  N      -6.254979     -1.999172      1.620247
  C      -6.607786     -0.872495      0.893678
  C      -6.712476     -0.874604     -0.513122
  C      -7.107535      0.289675     -1.180506
  C      -7.407944      1.473019     -0.495752
  C      -7.312107      1.475320      0.904466
  S      -7.666687      2.918800      1.881237
  C      -6.911831      0.320435      1.590439
  C      -9.437197     -6.250206      5.479611
  C      -8.353611     -6.436687      4.408187
  C      -7.197591     -5.426870      4.602915
  C      -7.705681     -3.969032      4.474428
  N      -7.686410     -3.282632      5.764501
  C      -7.821030     -1.904048      5.813427
  C      -8.448167     -1.174542      4.772633
  C      -8.570160      0.216096      4.865681
  C      -8.075331      0.917775      5.965696
  C      -7.453936      0.192914      7.008558
  S      -6.779446      0.989326      8.450014
  C      -7.335321     -1.198759      6.938066
  C      -0.631291     -5.225911      7.741013
  C      -1.303736     -4.167652      6.865265
  C      -2.808637     -4.318725      6.573891
  C      -3.608246     -4.784388      7.801855
  N      -5.022625     -4.802856      7.385903
  C      -5.869760     -5.677619      8.129430
  C      -5.981314     -7.031818      7.783804
  C      -6.867928     -7.852769      8.473699
  C      -7.642106     -7.347570      9.517656
  C      -7.525722     -6.000072      9.878908
  S      -8.498376     -5.259910     11.157414
  C      -6.635600     -5.172492      9.183839
  H      -2.407179     -0.365525     -0.576551
  H      -3.011710     -0.066501      1.072797
  H      -4.141786     -0.532414     -0.214862
  H      -1.847251     -2.280810      0.895035
  H      -2.980044     -2.794710     -0.360435
  H      -3.870401     -1.914692      2.412030
  H      -5.342842     -3.170582      0.127193
  H      -5.571129     -3.946632      1.730172
  H      -6.255323     -1.846810      2.633749
  H      -6.501415     -1.785342     -1.076439
  H      -7.186419      0.276039     -2.269031
  H      -7.714411      2.373891     -1.038108
  H      -7.967964      3.743447      0.853804
  H      -6.817760      0.333137      2.676960
  H     -10.199388     -7.045371      5.386811
  H      -9.946714     -5.261754      5.387568
  H      -9.003150     -6.305969      6.506849
  H      -8.787936     -6.325990      3.387899
  H      -7.961224     -7.473953      4.484622
  H      -6.881900     -5.574510      5.664468
  H      -8.733288     -3.968561      4.076396
  H      -7.083538     -3.448528      3.732772
  H      -6.975807     -3.632130      6.392219
  H      -8.832958     -1.686540      3.888129
  H      -9.049960      0.771879      4.044250
  H      -8.161035      2.007804      6.008090
  H      -7.144980      2.245190      8.102746
  H      -6.849442     -1.755299      7.749786
  H      -0.726255     -6.242985      7.342758
  H      -1.053604     -5.230807      8.750922
  H       0.438220     -5.011668      7.832699
  H      -1.175799     -3.187893      7.350424
  H      -0.781961     -4.089409      5.901496
  H      -3.185897     -3.320250      6.327145
  H      -3.274545     -5.791657      8.120226
  H      -3.443323     -4.092650      8.642886
  H      -4.930777     -5.177174      6.429449
  H      -5.377643     -7.429495      6.965641
  H      -6.962825     -8.900289      8.197080
  H      -8.344054     -7.996915     10.038411
  H      -9.087651     -6.391683     11.569876
  H      -6.557486     -4.113457      9.427355
  N      -4.696995     -2.727318      4.624482
  H      -4.431168     -1.801373      4.280448
  H      -5.125431     -2.596455      5.545625
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.415438643067
  N      -3.262858     -3.900441      2.315707
  C      -2.696589     -4.910458      1.439171
  C      -2.357815     -6.135456      2.267379
  N      -3.519124     -6.494788      3.108540
  C      -4.633476     -7.089349      2.337156
  C      -5.914966     -6.984094      3.142509
  N      -6.017381     -5.645256      3.716549
  Mo     -4.313910     -4.591548      3.878321
  N      -3.153167     -5.136332      5.408758
  C      -2.454243     -6.406029      5.315013
  C      -3.142056     -7.291371      4.293463
  H      -2.458349     -6.945033      6.280158
  H      -1.387049     -6.264266      5.052981
  H      -4.068461     -7.682442      4.731297
  H      -2.512220     -8.153300      4.008740
  H      -6.761100     -7.220812      2.475326
  H      -5.929232     -7.770701      3.924325
  H      -4.735831     -6.493016      1.420654
  H      -4.417535     -8.134629      2.047729
  H      -1.771013     -4.557729      0.947922
  H      -3.383201     -5.188386      0.610198
  H      -1.526941     -5.892984      2.943390
  H      -2.051152     -6.987537      1.633353
  C      -3.124422     -0.723809      0.162302
  C      -2.874009     -2.183116      0.532705
  C      -3.801656     -2.717917      1.643234
  C      -5.277029     -3.006007      1.200444
  N      -6.238051     -1.995804      1.611171
  C      -6.607885     -0.881280      0.875914
  C      -6.717082     -0.896957     -0.531140
  C      -7.125337      0.257420     -1.208057
  C      -7.437705      1.444359     -0.531638
  C      -7.337768      1.460627      0.868782
  S      -7.701872      2.911134      1.834586
  C      -6.922561      0.316186      1.562718
  C      -9.448807     -6.234619      5.448414
  C      -8.359644     -6.421871      4.385503
  C      -7.197302     -5.421638      4.591744
  C      -7.694226     -3.958346      4.475810
  N      -7.668794     -3.286004      5.777004
  C      -7.796504     -1.907679      5.849714
  C      -8.416867     -1.159492      4.819939
  C      -8.535315      0.228866      4.939443
  C      -8.042250      0.910018      6.053926
  C      -7.425885      0.166844      7.084838
  S      -6.753674      0.936853      8.542663
  C      -7.312219     -1.223005      6.989707
  C      -0.643773     -5.171754      7.752848
  C      -1.329064     -4.126821      6.874120
  C      -2.827914     -4.303258      6.576968
  C      -3.628289     -4.779124      7.796720
  N      -5.042126     -4.806346      7.374266
  C      -5.885822     -5.681220      8.119540
  C      -6.035320     -7.024884      7.741759
  C      -6.925908     -7.846434      8.428127
  C      -7.663989     -7.353179      9.502405
  C      -7.505672     -6.017628      9.898164
  S      -8.430138     -5.293688     11.218532
  C      -6.614278     -5.188099      9.204510
  H      -2.397032     -0.385400     -0.594940
  H      -3.018966     -0.077598      1.044608
  H      -4.133780     -0.560684     -0.246458
  H      -1.834323     -2.287185      0.891029
  H      -2.957104     -2.815584     -0.364962
  H      -3.860464     -1.921067      2.397985
  H      -5.337057     -3.171245      0.116672
  H      -5.565268     -3.947309      1.717990
  H      -6.226039     -1.835354      2.622294
  H      -6.495915     -1.810147     -1.088835
  H      -7.204893      0.233142     -2.297879
  H      -7.753487      2.337765     -1.081347
  H      -8.004190      3.724733      0.794569
  H      -6.822058      0.340871      2.647789
  H     -10.215143     -7.024011      5.352804
  H      -9.950918     -5.248412      5.354107
  H      -9.021513     -6.292038      6.473130
  H      -8.786436     -6.304202      3.365855
  H      -7.975360     -7.458852      4.458997
  H      -6.886847     -5.579453      5.654705
  H      -8.721864     -3.948502      4.079519
  H      -7.068877     -3.435414      3.738491
  H      -6.968545     -3.652043      6.405138
  H      -8.799069     -1.655891      3.924165
  H      -9.011836      0.799159      4.128007
  H      -8.126637      1.998278      6.117553
  H      -7.061783      2.213902      8.176020
  H      -6.831291     -1.795370      7.792707
  H      -0.711916     -6.189327      7.351281
  H      -1.075513     -5.188524      8.755898
  H       0.418298     -4.933844      7.856674
  H      -1.219231     -3.144698      7.358265
  H      -0.805914     -4.041652      5.914148
  H      -3.220518     -3.311669      6.326785
  H      -3.291921     -5.787560      8.110813
  H      -3.471163     -4.091551      8.642850
  H      -4.947851     -5.183038      6.422103
  H      -5.460952     -7.412959      6.898525
  H      -7.052789     -8.884900      8.124335
  H      -8.369734     -8.002026     10.020544
  H      -9.106977     -6.417061     11.568948
  H      -6.508142     -4.137304      9.474780
  N      -4.706048     -2.719072      4.606321
  H      -4.395763     -1.797868      4.286776
  H      -5.150847     -2.580524      5.522458
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.416303252967
  N      -3.253749     -3.907156      2.313365
  C      -2.692157     -4.920500      1.438653
  C      -2.353424     -6.143611      2.270196
  N      -3.513705     -6.497614      3.116276
  C      -4.628913     -7.096369      2.349258
  C      -5.912445     -6.982561      3.150532
  N      -6.017543     -5.638749      3.713035
  Mo     -4.308157     -4.590827      3.875754
  N      -3.155087     -5.127364      5.412057
  C      -2.448634     -6.394336      5.322144
  C      -3.132974     -7.287314      4.305643
  H      -2.447225     -6.929992      6.288917
  H      -1.382427     -6.247035      5.056738
  H      -4.058297     -7.678923      4.746997
  H      -2.500074     -8.148506      4.024769
  H      -6.756812     -7.225766      2.483762
  H      -5.928414     -7.762237      3.939618
  H      -4.730156     -6.503858      1.429768
  H      -4.413642     -8.142769      2.065428
  H      -1.766872     -4.571307      0.944200
  H      -3.381914     -5.198419      0.612250
  H      -1.520444     -5.900109      2.943177
  H      -2.050362     -6.998638      1.638705
  C      -3.119934     -0.738936      0.147185
  C      -2.862145     -2.194779      0.526527
  C      -3.789328     -2.724333      1.638980
  C      -5.266872     -3.005992      1.199078
  N      -6.219711     -1.991275      1.615467
  C      -6.608132     -0.887485      0.875350
  C      -6.727065     -0.916600     -0.529995
  C      -7.153567      0.227338     -1.212442
  C      -7.477540      1.417365     -0.542558
  C      -7.369184      1.447485      0.856556
  S      -7.744435      2.904342      1.814036
  C      -6.934254      0.313755      1.554917
  C      -9.466668     -6.203416      5.414205
  C      -8.370339     -6.397225      4.363400
  C      -7.200358     -5.408174      4.580396
  C      -7.684572     -3.941731      4.466666
  N      -7.652716     -3.273439      5.770142
  C      -7.772863     -1.895337      5.850997
  C      -8.384546     -1.136564      4.823236
  C      -8.497466      0.251610      4.953028
  C      -8.008381      0.921921      6.075883
  C      -7.398829      0.168588      7.103316
  S      -6.731767      0.924816      8.570855
  C      -7.289518     -1.220797      6.997629
  C      -0.655568     -5.140715      7.766505
  C      -1.351234     -4.100898      6.890886
  C      -2.844954     -4.294404      6.586755
  C      -3.648930     -4.778196      7.798986
  N      -5.061878     -4.816487      7.369415
  C      -5.899530     -5.696502      8.113085
  C      -6.079522     -7.028751      7.704255
  C      -6.966932     -7.856114      8.388974
  C      -7.668868     -7.381190      9.494225
  C      -7.478311     -6.058310      9.921728
  S      -8.352505     -5.358723     11.285769
  C      -6.593155     -5.221427      9.227797
  H      -2.391689     -0.401302     -0.607951
  H      -3.022522     -0.086454      1.024860
  H      -4.128283     -0.583701     -0.265990
  H      -1.822529     -2.293381      0.886637
  H      -2.941669     -2.833280     -0.366289
  H      -3.845665     -1.925682      2.391466
  H      -5.333736     -3.169694      0.116117
  H      -5.556530     -3.946557      1.715678
  H      -6.190648     -1.823947      2.622273
  H      -6.496818     -1.831941     -1.083148
  H      -7.239280      0.192145     -2.301018
  H      -7.807314      2.302873     -1.096385
  H      -8.040394      3.708117      0.758086
  H      -6.824825      0.350326      2.637372
  H     -10.240838     -6.984519      5.312583
  H      -9.956957     -5.216074      5.316154
  H      -9.047997     -6.264771      6.439226
  H      -8.787402     -6.274388      3.342625
  H      -7.996782     -7.434974      4.437766
  H      -6.897552     -5.571026      5.645063
  H      -8.711419     -3.924417      4.069879
  H      -7.054074     -3.421746      3.733444
  H      -6.961902     -3.652358      6.400861
  H      -8.763702     -1.625079      3.921689
  H      -8.967920      0.830516      4.143692
  H      -8.090867      2.009893      6.149009
  H      -7.066430      2.194856      8.242253
  H      -6.814159     -1.801618      7.797861
  H      -0.701251     -6.155721      7.355846
  H      -1.094910     -5.173062      8.764893
  H       0.400597     -4.884947      7.881779
  H      -1.256369     -3.119868      7.379609
  H      -0.826480     -4.005383      5.934060
  H      -3.247688     -3.307087      6.333997
  H      -3.309452     -5.785810      8.114212
  H      -3.501897     -4.091218      8.646944
  H      -4.963482     -5.191778      6.418746
  H      -5.532076     -7.402638      6.837262
  H      -7.118621     -8.884857      8.059881
  H      -8.371347     -8.033935     10.012260
  H      -9.025753     -6.484408     11.627638
  H      -6.464674     -4.179651      9.524149
  N      -4.712385     -2.711375      4.595046
  H      -4.349153     -1.793757      4.308388
  H      -5.170650     -2.566900      5.506541
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.417141923838
  N      -3.245060     -3.910726      2.310522
  C      -2.687231     -4.926974      1.436904
  C      -2.346908     -6.148255      2.271252
  N      -3.505611     -6.498417      3.122671
  C      -4.620756     -7.103683      2.360386
  C      -5.906608     -6.982681      3.157712
  N      -6.016308     -5.634038      3.708885
  Mo     -4.301599     -4.588933      3.872465
  N      -3.156045     -5.115539      5.414600
  C      -2.440805     -6.379184      5.328695
  C      -3.120029     -7.280607      4.316533
  H      -2.433408     -6.911452      6.297132
  H      -1.375974     -6.224967      5.060171
  H      -4.043583     -7.674562      4.760649
  H      -2.482427     -8.139635      4.039547
  H      -6.748972     -7.233192      2.491274
  H      -5.923457     -7.755429      3.954147
  H      -4.721539     -6.516429      1.437155
  H      -4.404543     -8.151343      2.083408
  H      -1.762845     -4.580382      0.938882
  H      -3.380270     -5.205426      0.613426
  H      -1.511825     -5.903223      2.940996
  H      -2.046909     -7.005653      1.641878
  C      -3.123865     -0.751626      0.131043
  C      -2.855287     -2.203037      0.519079
  C      -3.779309     -2.728320      1.634628
  C      -5.258847     -3.004902      1.199655
  N      -6.203459     -1.986758      1.623233
  C      -6.610498     -0.893976      0.879296
  C      -6.738100     -0.934553     -0.524975
  C      -7.179150      0.199715     -1.213045
  C      -7.509998      1.391809     -0.550354
  C      -7.394513      1.433611      0.848164
  S      -7.775781      2.895304      1.797221
  C      -6.945642      0.309545      1.552159
  C      -9.476062     -6.193098      5.388447
  C      -8.378700     -6.379911      4.336379
  C      -7.202850     -5.400906      4.569682
  C      -7.677165     -3.930832      4.464079
  N      -7.637091     -3.268157      5.769593
  C      -7.748599     -1.890667      5.858245
  C      -8.349987     -1.120535      4.832418
  C      -8.452371      0.268336      4.969447
  C      -7.963932      0.927987      6.097849
  C      -7.363949      0.163262      7.122833
  S      -6.697316      0.905842      8.596181
  C      -7.263692     -1.226528      7.009401
  C      -0.660314     -5.105799      7.773608
  C      -1.372534     -4.069918      6.905146
  C      -2.862361     -4.282846      6.596134
  C      -3.669253     -4.776704      7.801832
  N      -5.081393     -4.827277      7.364428
  C      -5.915796     -5.709417      8.106845
  C      -6.130539     -7.028903      7.670592
  C      -7.020431     -7.857017      8.353640
  C      -7.688912     -7.396654      9.485557
  C      -7.460646     -6.088155      9.941778
  S      -8.290263     -5.407465     11.342519
  C      -6.574575     -5.249331      9.248602
  H      -2.395491     -0.412567     -0.621910
  H      -3.036378     -0.092777      1.004704
  H      -4.131242     -0.607127     -0.286724
  H      -1.815554     -2.293697      0.879729
  H      -2.930902     -2.848058     -0.368957
  H      -3.833084     -1.928021      2.385350
  H      -5.334230     -3.166440      0.117176
  H      -5.547976     -3.945552      1.714795
  H      -6.157416     -1.813417      2.627068
  H      -6.501480     -1.851068     -1.073652
  H      -7.270938      0.155051     -2.300338
  H      -7.849928      2.270123     -1.108780
  H      -8.079189      3.688042      0.733162
  H      -6.829434      0.355947      2.633790
  H     -10.257925     -6.966414      5.272272
  H      -9.956414     -5.197611      5.305312
  H      -9.059299     -6.275529      6.415409
  H      -8.792291     -6.239378      3.315124
  H      -8.012577     -7.422269      4.396365
  H      -6.908651     -5.572940      5.635838
  H      -8.704646     -3.905968      4.069546
  H      -7.043315     -3.410218      3.733848
  H      -6.955477     -3.661138      6.401702
  H      -8.727862     -1.601060      3.927001
  H      -8.915064      0.856650      4.161915
  H      -8.040297      2.016605      6.177874
  H      -7.024137      2.179492      8.278591
  H      -6.794702     -1.816195      7.806702
  H      -0.682495     -6.116535      7.350609
  H      -1.103717     -5.158167      8.770572
  H       0.390812     -4.830318      7.897405
  H      -1.293668     -3.091308      7.401150
  H      -0.848537     -3.959875      5.949020
  H      -3.277072     -3.300389      6.340937
  H      -3.325468     -5.782634      8.119258
  H      -3.533732     -4.089653      8.651182
  H      -4.978468     -5.201300      6.413802
  H      -5.608477     -7.391464      6.783295
  H      -7.200119     -8.874820      8.002250
  H      -8.394402     -8.049053     10.002708
  H      -9.009050     -6.522115     11.653464
  H      -6.420796     -4.217527      9.568220
  N      -4.722771     -2.704221      4.581628
  H      -4.314651     -1.794129      4.329001
  H      -5.206094     -2.557463      5.479503
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.418056276325
  N      -3.233626     -3.918471      2.304262
  C      -2.679341     -4.938986      1.433648
  C      -2.338960     -6.157292      2.273020
  N      -3.497259     -6.501365      3.128773
  C      -4.612183     -7.112979      2.370730
  C      -5.901438     -6.982340      3.162013
  N      -6.015630     -5.627749      3.699010
  Mo     -4.294858     -4.587744      3.864731
  N      -3.159507     -5.103399      5.414543
  C      -2.436775     -6.364643      5.336281
  C      -3.109969     -7.275024      4.328670
  H      -2.425359     -6.891806      6.307274
  H      -1.372849     -6.204937      5.065746
  H      -4.033016     -7.670019      4.774156
  H      -2.467904     -8.132899      4.057896
  H      -6.740972     -7.240549      2.495167
  H      -5.920960     -7.746550      3.967129
  H      -4.710790     -6.532857      1.442478
  H      -4.395792     -8.162604      2.102972
  H      -1.755233     -4.596242      0.932362
  H      -3.375232     -5.218659      0.612976
  H      -1.502251     -5.910644      2.940036
  H      -2.042111     -7.018119      1.647150
  C      -3.114357     -0.769112      0.108498
  C      -2.839272     -2.217147      0.507838
  C      -3.764013     -2.735929      1.625271
  C      -5.246317     -3.005028      1.192894
  N      -6.181695     -1.982047      1.623018
  C      -6.608838     -0.900943      0.875414
  C      -6.744820     -0.952744     -0.527572
  C      -7.204171      0.170714     -1.219998
  C      -7.546022      1.363693     -0.563601
  C      -7.422563      1.417262      0.833373
  S      -7.814766      2.882717      1.774890
  C      -6.956505      0.303880      1.542153
  C      -9.491630     -6.168575      5.348393
  C      -8.389527     -6.355304      4.302261
  C      -7.206118     -5.389579      4.551573
  C      -7.668050     -3.914947      4.456265
  N      -7.621255     -3.262901      5.767787
  C      -7.726205     -1.886467      5.873041
  C      -8.316246     -1.100481      4.852529
  C      -8.411646      0.286960      5.006780
  C      -7.929106      0.929697      6.147901
  C      -7.340460      0.149230      7.167672
  S      -6.682152      0.869287      8.656629
  C      -7.245239     -1.238881      7.036134
  C      -0.672742     -5.066757      7.779945
  C      -1.398823     -4.036499      6.916921
  C      -2.883144     -4.269484      6.601395
  C      -3.693064     -4.771406      7.800565
  N      -5.103806     -4.838764      7.354607
  C      -5.933006     -5.722270      8.099212
  C      -6.180554     -7.028540      7.641561
  C      -7.066935     -7.856285      8.329510
  C      -7.698525     -7.409590      9.488366
  C      -7.435622     -6.115924      9.966588
  S      -8.215915     -5.452959     11.404899
  C      -6.553944     -5.276667      9.268031
  H      -2.381592     -0.429360     -0.639894
  H      -3.038733     -0.103968      0.978408
  H      -4.119873     -0.633592     -0.318439
  H      -1.799668     -2.301787      0.871781
  H      -2.910485     -2.869077     -0.375211
  H      -3.814913     -1.933700      2.373767
  H      -5.327345     -3.163481      0.110574
  H      -5.538136     -3.945560      1.706389
  H      -6.119705     -1.804280      2.625774
  H      -6.499531     -1.869517     -1.072310
  H      -7.302214      0.116403     -2.305440
  H      -7.899441      2.233944     -1.125481
  H      -8.127710      3.663575      0.703122
  H      -6.833627      0.360349      2.622562
  H     -10.279570     -6.933024      5.224326
  H      -9.962517     -5.170864      5.270547
  H      -9.080797     -6.261259      6.374329
  H      -8.794752     -6.201662      3.280584
  H      -8.034017     -7.400364      4.354358
  H      -6.922136     -5.572115      5.618833
  H      -8.695926     -3.880859      4.063752
  H      -7.029854     -3.391889      3.730887
  H      -6.950668     -3.671788      6.399453
  H      -8.689269     -1.568018      3.937551
  H      -8.865486      0.888003      4.203191
  H      -8.002639      2.017118      6.242810
  H      -6.998330      2.147704      8.354377
  H      -6.785058     -1.841285      7.829190
  H      -0.669354     -6.072753      7.345127
  H      -1.122358     -5.139169      8.772647
  H       0.371220     -4.770600      7.915721
  H      -1.336463     -3.060055      7.419356
  H      -0.874787     -3.912911      5.963026
  H      -3.308990     -3.292353      6.341848
  H      -3.343997     -5.773767      8.124691
  H      -3.570338     -4.080802      8.648618
  H      -4.996103     -5.212500      6.405046
  H      -5.684773     -7.380603      6.735097
  H      -7.271601     -8.862724      7.961501
  H      -8.401717     -8.060576     10.010369
  H      -8.958586     -6.556964     11.702451
  H      -6.375972     -4.255002      9.606661
  N      -4.730933     -2.694955      4.560167
  H      -4.277845     -1.796919      4.343921
  H      -5.244840     -2.544445      5.439740
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.419012476566
  N      -3.221535     -3.924853      2.300034
  C      -2.670003     -4.949994      1.432589
  C      -2.329586     -6.165229      2.277098
  N      -3.487605     -6.503709      3.136743
  C      -4.602238     -7.122135      2.382774
  C      -5.895504     -6.981895      3.167116
  N      -6.013828     -5.622029      3.691454
  Mo     -4.287583     -4.586109      3.859179
  N      -3.161494     -5.091150      5.416213
  C      -2.432313     -6.350487      5.346117
  C      -3.099364     -7.269359      4.342375
  H      -2.417981     -6.872263      6.319744
  H      -1.369240     -6.186007      5.074337
  H      -4.022034     -7.665888      4.788051
  H      -2.452574     -8.125691      4.077728
  H      -6.731582     -7.245891      2.498345
  H      -5.919450     -7.738451      3.979820
  H      -4.697914     -6.550962      1.448492
  H      -4.385652     -8.174227      2.126092
  H      -1.746188     -4.611053      0.928152
  H      -3.368513     -5.231348      0.614777
  H      -1.491557     -5.917025      2.941836
  H      -2.035438     -7.029206      1.654536
  C      -3.114787     -0.790233      0.082708
  C      -2.827698     -2.231527      0.495326
  C      -3.749568     -2.742942      1.617215
  C      -5.234893     -3.005172      1.189962
  N      -6.160275     -1.977403      1.627948
  C      -6.606985     -0.906663      0.878766
  C      -6.751061     -0.967148     -0.523116
  C      -7.226922      0.146894     -1.218674
  C      -7.579024      1.339455     -0.566603
  C      -7.447787      1.402107      0.828972
  S      -7.848598      2.869797      1.764250
  C      -6.965514      0.298122      1.540915
  C      -9.509343     -6.143791      5.303531
  C      -8.401432     -6.329109      4.263578
  C      -7.210219     -5.377922      4.532686
  C      -7.657943     -3.899217      4.445099
  N      -7.606690     -3.255799      5.761039
  C      -7.707014     -1.880599      5.878947
  C      -8.287254     -1.081939      4.862750
  C      -8.376807      0.304281      5.030332
  C      -7.899094      0.933900      6.180442
  C      -7.320450      0.140935      7.195803
  S      -6.669555      0.843119      8.696332
  C      -7.230232     -1.246133      7.051039
  C      -0.685380     -5.032364      7.788260
  C      -1.423648     -4.005671      6.931788
  C      -2.902335     -4.256803      6.608035
  C      -3.715026     -4.767102      7.801172
  N      -5.123487     -4.852967      7.347133
  C      -5.947423     -5.737314      8.094005
  C      -6.235757     -7.027193      7.612477
  C      -7.120480     -7.853737      8.304850
  C      -7.707996     -7.423769      9.492871
  C      -7.401710     -6.148461      9.995726
  S      -8.121231     -5.508363     11.475248
  C      -6.523992     -5.308922      9.291910
  H      -2.381933     -0.450156     -0.664246
  H      -3.050715     -0.116631      0.946568
  H      -4.118983     -0.668324     -0.349232
  H      -1.788046     -2.305999      0.859705
  H      -2.894476     -2.892300     -0.381120
  H      -3.796735     -1.938200      2.362844
  H      -5.321978     -3.160532      0.107902
  H      -5.528348     -3.945727      1.701972
  H      -6.081244     -1.796529      2.629426
  H      -6.497507     -1.883144     -1.065547
  H      -7.329365      0.085106     -2.303474
  H      -7.944401      2.202844     -1.131058
  H      -8.175007      3.639715      0.688145
  H      -6.835291      0.362708      2.619387
  H     -10.305450     -6.897682      5.164677
  H      -9.968151     -5.139748      5.235847
  H      -9.106064     -6.254236      6.331256
  H      -8.796540     -6.159350      3.240505
  H      -8.057555     -7.378177      4.305774
  H      -6.939205     -5.570912      5.601383
  H      -8.684774     -3.855168      4.051651
  H      -7.013673     -3.376015      3.726518
  H      -6.946845     -3.679138      6.395247
  H      -8.656553     -1.539217      3.941208
  H      -8.823261      0.915240      4.230446
  H      -7.969982      2.020528      6.286738
  H      -6.974112      2.126045      8.404442
  H      -6.777902     -1.858438      7.840874
  H      -0.656501     -6.031962      7.339971
  H      -1.142060     -5.126701      8.775496
  H       0.350685     -4.716888      7.938062
  H      -1.377759     -3.032727      7.442500
  H      -0.898732     -3.866837      5.980905
  H      -3.338022     -3.284422      6.344757
  H      -3.359289     -5.764422      8.134006
  H      -3.606194     -4.071417      8.646471
  H      -5.011769     -5.225796      6.397869
  H      -5.771908     -7.367107      6.684856
  H      -7.357127     -8.846407      7.917805
  H      -8.409820     -8.073246     10.019601
  H      -8.886406     -6.600917     11.761732
  H      -6.314727     -4.300243      9.651311
  N      -4.736168     -2.685648      4.540980
  H      -4.240948     -1.802092      4.360668
  H      -5.272870     -2.530232      5.406387
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.420063925853
  N      -3.208899     -3.932514      2.294834
  C      -2.659988     -4.962775      1.431150
  C      -2.320687     -6.174943      2.281180
  N      -3.479142     -6.507055      3.143726
  C      -4.593382     -7.131250      2.393120
  C      -5.890823     -6.980376      3.169610
  N      -6.012330     -5.615715      3.681993
  Mo     -4.280766     -4.584773      3.852219
  N      -3.164622     -5.080155      5.416684
  C      -2.430841     -6.338516      5.355621
  C      -3.092205     -7.265200      4.355321
  H      -2.415333     -6.854487      6.332077
  H      -1.368185     -6.170887      5.083489
  H      -4.015518     -7.662228      4.799978
  H      -2.441375     -8.120668      4.097439
  H      -6.723227     -7.248533      2.497990
  H      -5.920944     -7.729660      3.989266
  H      -4.684749     -6.569942      1.452296
  H      -4.377439     -8.186152      2.148674
  H      -1.736033     -4.628162      0.924054
  H      -3.360790     -5.245771      0.615937
  H      -1.481626     -5.925761      2.944251
  H      -2.029268     -7.042194      1.662076
  C      -3.105541     -0.809024      0.057921
  C      -2.813308     -2.247455      0.481417
  C      -3.733481     -2.750637      1.607774
  C      -5.222633     -3.004377      1.185477
  N      -6.136684     -1.971151      1.631960
  C      -6.602136     -0.910058      0.882417
  C      -6.754058     -0.977074     -0.518282
  C      -7.246768      0.128085     -1.215127
  C      -7.608955      1.318724     -0.566111
  C      -7.470975      1.388088      0.828435
  S      -7.883704      2.855483      1.760711
  C      -6.972482      0.292932      1.542019
  C      -9.524252     -6.120331      5.261112
  C      -8.410593     -6.304357      4.227017
  C      -7.213352     -5.366825      4.513892
  C      -7.649679     -3.884821      4.434991
  N      -7.593317     -3.249755      5.754348
  C      -7.692123     -1.876191      5.884439
  C      -8.263020     -1.066891      4.871324
  C      -8.349063      0.317792      5.050684
  C      -7.879057      0.935937      6.210194
  C      -7.310987      0.132372      7.222921
  S      -6.671604      0.818692      8.735804
  C      -7.222632     -1.253183      7.065790
  C      -0.696073     -5.000307      7.792170
  C      -1.448042     -3.976517      6.943778
  C      -2.921894     -4.245103      6.612475
  C      -3.737507     -4.762116      7.800492
  N      -5.142723     -4.868960      7.338059
  C      -5.961942     -5.752091      8.088421
  C      -6.293416     -7.024370      7.587228
  C      -7.174892     -7.847629      8.287639
  C      -7.715145     -7.433551      9.503583
  C      -7.363893     -6.177750     10.026282
  S      -8.018484     -5.559383     11.544869
  C      -6.491175     -5.340217      9.314238
  H      -2.370514     -0.469185     -0.686808
  H      -3.049366     -0.129156      0.917680
  H      -4.108943     -0.694834     -0.380002
  H      -1.772833     -2.317045      0.845963
  H      -2.879668     -2.915290     -0.389789
  H      -3.775301     -1.943466      2.350932
  H      -5.315269     -3.155847      0.103396
  H      -5.519146     -3.945369      1.695506
  H      -6.039844     -1.788469      2.631530
  H      -6.492882     -1.891235     -1.059228
  H      -7.354742      0.060192     -2.298197
  H      -7.987185      2.175512     -1.131373
  H      -8.225000      3.615447      0.682260
  H      -6.837797      0.363522      2.620440
  H     -10.326844     -6.864095      5.109430
  H      -9.972716     -5.111801      5.202779
  H      -9.128844     -6.246088      6.289466
  H      -8.795449     -6.120142      3.203131
  H      -8.076861     -7.356423      4.260209
  H      -6.954274     -5.570029      5.582779
  H      -8.676820     -3.832206      4.043152
  H      -7.001271     -3.359632      3.720873
  H      -6.943131     -3.685880      6.389497
  H      -8.626478     -1.515151      3.942896
  H      -8.787427      0.937152      4.252787
  H      -7.948870      2.021502      6.326583
  H      -6.964143      2.105596      8.451231
  H      -6.778188     -1.873675      7.853514
  H      -0.644279     -5.992614      7.329813
  H      -1.156950     -5.116787      8.775850
  H       0.333274     -4.666614      7.953316
  H      -1.417432     -3.007657      7.463441
  H      -0.923500     -3.821586      5.994881
  H      -3.366340     -3.277226      6.345033
  H      -3.374290     -5.752554      8.145383
  H      -3.643605     -4.058651      8.640782
  H      -5.027171     -5.241388      6.389311
  H      -5.863710     -7.353359      6.639443
  H      -7.444418     -8.825763      7.885350
  H      -8.413895     -8.080069     10.037848
  H      -8.807219     -6.637230     11.824969
  H      -6.248201     -4.345530      9.691112
  N      -4.739232     -2.676343      4.519594
  H      -4.202489     -1.809825      4.377219
  H      -5.297474     -2.516093      5.370213
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.421100737269
  N      -3.196781     -3.938740      2.291425
  C      -2.649097     -4.973989      1.432183
  C      -2.311089     -6.182922      2.288049
  N      -3.470464     -6.509258      3.152513
  C      -4.583852     -7.138997      2.404495
  C      -5.885626     -6.978343      3.172575
  N      -6.010296     -5.609262      3.673454
  Mo     -4.274134     -4.582567      3.847218
  N      -3.167795     -5.068650      5.419228
  C      -2.430096     -6.326173      5.367347
  C      -3.085808     -7.260125      4.370082
  H      -2.414642     -6.836429      6.346616
  H      -1.367593     -6.156070      5.095713
  H      -4.010221     -7.656994      4.813186
  H      -2.431476     -8.115088      4.119184
  H      -6.713851     -7.250263      2.497406
  H      -5.922591     -7.720825      3.998461
  H      -4.670439     -6.587417      1.457371
  H      -4.368420     -8.196548      2.172019
  H      -1.724801     -4.643188      0.923209
  H      -3.351186     -5.259317      0.618942
  H      -1.471641     -5.932390      2.950121
  H      -2.021445     -7.053316      1.672675
  C      -3.105560     -0.832453      0.029800
  C      -2.801552     -2.263223      0.467637
  C      -3.718392     -2.757639      1.599428
  C      -5.210821     -3.003643      1.182085
  N      -6.114243     -1.965054      1.635827
  C      -6.598432     -0.913919      0.886014
  C      -6.757137     -0.987379     -0.513847
  C      -7.266992      0.108774     -1.211790
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  C      -7.495705      1.373221      0.827963
  S      -7.918391      2.840474      1.755732
  C      -6.980684      0.287072      1.542968
  C      -9.543946     -6.090757      5.208559
  C      -8.422359     -6.276112      4.184454
  C      -7.217706     -5.354361      4.492935
  C      -7.639171     -3.868387      4.421720
  N      -7.578519     -3.242273      5.744880
  C      -7.675282     -1.870445      5.887619
  C      -8.237548     -1.049889      4.879131
  C      -8.320011      0.333034      5.071468
  C      -7.856070      0.939007      6.239605
  C      -7.297424      0.124280      7.247840
  S      -6.667549      0.793940      8.771898
  C      -7.211866     -1.259766      7.077732
  C      -0.708408     -4.967926      7.798802
  C      -1.472458     -3.947470      6.957595
  C      -2.941132     -4.233069      6.618630
  C      -3.758362     -4.757690      7.802088
  N      -5.159879     -4.887434      7.332541
  C      -5.973189     -5.770234      8.086451
  C      -6.347377     -7.023442      7.567058
  C      -7.225419     -7.843866      8.275136
  C      -7.719113     -7.447664      9.516834
  C      -7.323394     -6.212978     10.057639
  S      -7.914424     -5.618496     11.611951
  C      -6.455189     -5.377153      9.338285
  H      -2.371495     -0.493370     -0.714991
  H      -3.059574     -0.143618      0.882601
  H      -4.107896     -0.732115     -0.411495
  H      -1.760888     -2.322364      0.831472
  H      -2.864386     -2.940541     -0.396240
  H      -3.755425     -1.947488      2.339308
  H      -5.308177     -3.151484      0.100048
  H      -5.510619     -3.944695      1.690073
  H      -6.001587     -1.780238      2.634190
  H      -6.486721     -1.899430     -1.054082
  H      -7.378537      0.035190     -2.294231
  H      -8.031386      2.147405     -1.131457
  H      -8.275507      3.590282      0.675558
  H      -6.839759      0.363891      2.619463
  H     -10.354701     -6.822462      5.040817
  H      -9.978962     -5.076759      5.158317
  H      -9.159677     -6.233085      6.238856
  H      -8.793781     -6.076678      3.158622
  H      -8.101492     -7.331831      4.209882
  H      -6.973287     -5.568766      5.563059
  H      -8.665290     -3.804862      4.029299
  H      -6.985319     -3.343668      3.713276
  H      -6.938521     -3.691085      6.381670
  H      -8.596523     -1.488543      3.944567
  H      -8.751526      0.961050      4.277290
  H      -7.924270      2.023388      6.366752
  H      -6.946650      2.085207      8.494940
  H      -6.774596     -1.889015      7.862190
  H      -0.634738     -5.952793      7.323580
  H      -1.173629     -5.105345      8.777827
  H       0.313541     -4.617184      7.971847
  H      -1.456623     -2.982615      7.485495
  H      -0.948152     -3.777381      6.011161
  H      -3.394452     -3.269767      6.347792
  H      -3.385879     -5.740767      8.158224
  H      -3.679857     -4.046787      8.637364
  H      -5.040836     -5.258379      6.383946
  H      -5.952316     -7.340173      6.600215
  H      -7.527592     -8.806260      7.858713
  H      -8.415159     -8.091540     10.058076
  H      -8.723959     -6.681555     11.888213
  H      -6.178841     -4.397722      9.731638
  N      -4.741457     -2.666839      4.499915
  H      -4.166864     -1.819101      4.396657
  H      -5.319414     -2.502591      5.336180
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.422175197370
  N      -3.184840     -3.945924      2.287524
  C      -2.638665     -4.986639      1.433263
  C      -2.302525     -6.192078      2.295430
  N      -3.462990     -6.511789      3.161725
  C      -4.575695     -7.146873      2.416622
  C      -5.881467     -6.975494      3.176290
  N      -6.008943     -5.601629      3.664129
  Mo     -4.268157     -4.579953      3.841743
  N      -3.172312     -5.057084      5.421750
  C      -2.431135     -6.313719      5.379509
  C      -3.081205     -7.255074      4.385497
  H      -2.416625     -6.817873      6.361772
  H      -1.368641     -6.141641      5.108904
  H      -4.006922     -7.651313      4.826780
  H      -2.423663     -8.109720      4.141971
  H      -6.705700     -7.251852      2.498021
  H      -5.925309     -7.710192      4.009153
  H      -4.657174     -6.605873      1.462910
  H      -4.361319     -8.207219      2.197026
  H      -1.713830     -4.660169      0.922480
  H      -3.341945     -5.274440      0.622012
  H      -1.462646     -5.940301      2.956503
  H      -2.014874     -7.065950      1.684147
  C      -3.096457     -0.852340      0.004437
  C      -2.787299     -2.279453      0.453895
  C      -3.702378     -2.765074      1.590512
  C      -5.198351     -3.002483      1.177325
  N      -6.090635     -1.957995      1.637769
  C      -6.593474     -0.917194      0.887559
  C      -6.759106     -0.997010     -0.511236
  C      -7.285981      0.089912     -1.210493
  C      -7.670856      1.275670     -0.566796
  C      -7.519807      1.358102      0.825387
  S      -7.955920      2.824120      1.750048
  C      -6.988298      0.281220      1.542004
  C      -9.560808     -6.061194      5.161048
  C      -8.433009     -6.246732      4.143777
  C      -7.222028     -5.340770      4.472094
  C      -7.629895     -3.851450      4.408821
  N      -7.564735     -3.234018      5.735114
  C      -7.660244     -1.864047      5.890006
  C      -8.213107     -1.032892      4.885079
  C      -8.292946      0.348134      5.089636
  C      -7.837071      0.942407      6.266910
  C      -7.288904      0.117137      7.271830
  S      -6.671746      0.770740      8.808052
  C      -7.205096     -1.265233      7.089412
  C      -0.721747     -4.935465      7.803868
  C      -1.498688     -3.918043      6.971024
  C      -2.962054     -4.220964      6.624322
  C      -3.780193     -4.753641      7.803416
  N      -5.177130     -4.907229      7.327283
  C      -5.984369     -5.789001      8.084947
  C      -6.408575     -7.018845      7.546518
  C      -7.283296     -7.836230      8.262538
  C      -7.722988     -7.462617      9.531040
  C      -7.275114     -6.253774     10.090722
  S      -7.791462     -5.689930     11.681959
  C      -6.411776     -5.419392      9.363951
  H      -2.360751     -0.514112     -0.739027
  H      -3.057795     -0.156914      0.852552
  H      -4.098027     -0.760054     -0.442075
  H      -1.745839     -2.333209      0.817496
  H      -2.849766     -2.964235     -0.404291
  H      -3.733708     -1.952225      2.327659
  H      -5.299760     -3.146488      0.095209
  H      -5.502614     -3.943629      1.683023
  H      -5.962251     -1.770999      2.634449
  H      -6.480422     -1.906735     -1.050044
  H      -7.401779      0.010593     -2.291668
  H      -8.074582      2.119029     -1.133892
  H      -8.330013      3.563363      0.668782
  H      -6.843284      0.363686      2.618042
  H     -10.378564     -6.780653      4.978457
  H      -9.983958     -5.041964      5.121295
  H      -9.186164     -6.220771      6.192081
  H      -8.792642     -6.031700      3.117222
  H      -8.123493     -7.305731      4.159685
  H      -6.991724     -5.565694      5.542252
  H      -8.655624     -3.777551      4.017060
  H      -6.971525     -3.326643      3.704670
  H      -6.935281     -3.695272      6.374031
  H      -8.566141     -1.462311      3.944021
  H      -8.716716      0.984291      4.298144
  H      -7.904239      2.025476      6.404152
  H      -6.937005      2.066009      8.537421
  H      -6.775737     -1.902693      7.871400
  H      -0.626702     -5.911880      7.315189
  H      -1.190244     -5.094590      8.778334
  H       0.292621     -4.568146      7.988431
  H      -1.497906     -2.957897      7.507799
  H      -0.975201     -3.731853      6.026975
  H      -3.424663     -3.262505      6.350312
  H      -3.397733     -5.728639      8.170730
  H      -3.717633     -4.035337      8.633326
  H      -5.055364     -5.276899      6.378779
  H      -6.054427     -7.320361      6.559266
  H      -7.624033     -8.779456      7.831002
  H      -8.416072     -8.104035     10.079401
  H      -8.621375     -6.737176     11.956194
  H      -6.095794     -4.459147      9.774822
  N      -4.742231     -2.656032      4.478383
  H      -4.134383     -1.829213      4.410379
  H      -5.337825     -2.486445      5.301176
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.423289558726
  N      -3.173602     -3.953727      2.284574
  C      -2.629027     -5.000859      1.436479
  C      -2.294858     -6.201965      2.306015
  N      -3.456495     -6.514444      3.174026
  C      -4.568426     -7.155206      2.432323
  C      -5.878477     -6.971739      3.182462
  N      -6.007888     -5.592965      3.656340
  Mo     -4.262800     -4.576601      3.837838
  N      -3.177797     -5.043943      5.426499
  C      -2.434017     -6.299997      5.395076
  C      -3.078111     -7.249226      4.404552
  H      -2.421530     -6.797347      6.380687
  H      -1.371333     -6.126756      5.126077
  H      -4.005187     -7.645106      4.843516
  H      -2.417046     -8.103410      4.169060
  H      -6.698323     -7.251969      2.500453
  H      -5.930663     -7.698189      4.022441
  H      -4.643874     -6.626651      1.471156
  H      -4.355499     -8.218674      2.227605
  H      -1.703643     -4.679404      0.923521
  H      -3.333538     -5.291957      0.627580
  H      -1.454675     -5.948597      2.966074
  H      -2.009031     -7.079706      1.699465
  C      -3.094125     -0.879531     -0.026358
  C      -2.775924     -2.299609      0.437667
  C      -3.687383     -2.774201      1.580920
  C      -5.186908     -3.002894      1.172789
  N      -6.068040     -1.952144      1.638895
  C      -6.588237     -0.921254      0.888615
  C      -6.759666     -1.006284     -0.509378
  C      -7.303785      0.071446     -1.208695
  C      -7.701099      1.253446     -0.566464
  C      -7.544119      1.341214      0.824483
  S      -7.993656      2.804696      1.746786
  C      -6.995807      0.273628      1.541434
  C      -9.584973     -6.019459      5.099482
  C      -8.447743     -6.209862      4.095343
  C      -7.228369     -5.323569      4.448725
  C      -7.617957     -3.829971      4.394034
  N      -7.549467     -3.223304      5.724602
  C      -7.643423     -1.855329      5.893140
  C      -8.187101     -1.012594      4.893378
  C      -8.264274      0.366115      5.111881
  C      -7.815885      0.947432      6.298354
  C      -7.277786      0.110713      7.298198
  S      -6.672193      0.746744      8.846156
  C      -7.196034     -1.269631      7.101831
  C      -0.733604     -4.898856      7.809103
  C      -1.525078     -3.885468      6.984348
  C      -2.983608     -4.206452      6.631191
  C      -3.802026     -4.745840      7.807692
  N      -5.193381     -4.929379      7.325508
  C      -5.991506     -5.813403      8.086204
  C      -6.454352     -7.022302      7.533353
  C      -7.322644     -7.839694      8.256621
  C      -7.717601     -7.488885      9.546713
  C      -7.229144     -6.303556     10.120662
  S      -7.683409     -5.769579     11.742121
  C      -6.372181     -5.468483      9.387583
  H      -2.359813     -0.543819     -0.771160
  H      -3.062660     -0.175067      0.814332
  H      -4.095155     -0.798968     -0.474804
  H      -1.733742     -2.344847      0.799092
  H      -2.837526     -2.994091     -0.412649
  H      -3.712442     -1.957666      2.314020
  H      -5.292376     -3.144259      0.090793
  H      -5.495781     -3.943665      1.676594
  H      -5.925014     -1.763449      2.633764
  H      -6.471625     -1.912883     -1.048040
  H      -7.422942     -0.012650     -2.288848
  H      -8.118090      2.089893     -1.133399
  H      -8.384081      3.533967      0.665067
  H      -6.846799      0.360894      2.616615
  H     -10.412054     -6.723512      4.897967
  H      -9.991479     -4.994088      5.067824
  H      -9.225148     -6.197232      6.132803
  H      -8.790473     -5.978644      3.066617
  H      -8.154184     -7.272945      4.103713
  H      -7.016287     -5.561026      5.519839
  H      -8.641905     -3.742552      4.000746
  H      -6.953138     -3.306323      3.696180
  H      -6.931392     -3.697557      6.365393
  H      -8.534944     -1.431753      3.945934
  H      -8.680744      1.011010      4.324500
  H      -7.881742      2.028852      6.446968
  H      -6.921040      2.046686      8.582103
  H      -6.773916     -1.915945      7.879959
  H      -0.619074     -5.867085      7.308334
  H      -1.202713     -5.078562      8.780559
  H       0.273904     -4.515038      8.002341
  H      -1.538612     -2.929776      7.528990
  H      -1.003767     -3.683497      6.041784
  H      -3.455342     -3.252938      6.352991
  H      -3.407005     -5.709865      8.190482
  H      -3.757706     -4.016729      8.628941
  H      -5.067508     -5.296365      6.376719
  H      -6.133474     -7.308518      6.530460
  H      -7.692230     -8.765672      7.813740
  H      -8.405489     -8.129837     10.101831
  H      -8.532754     -6.801011     12.014749
  H      -6.025318     -4.525736      9.813214
  N      -4.741797     -2.643333      4.455741
  H      -4.103898     -1.837785      4.418607
  H      -5.352892     -2.467193      5.265396
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.424495230443
  N      -3.161746     -3.960372      2.280359
  C      -2.618704     -5.014925      1.439633
  C      -2.287261     -6.210948      2.317674
  N      -3.450559     -6.515331      3.186912
  C      -4.561376     -7.161968      2.448573
  C      -5.875707     -6.965408      3.188264
  N      -6.006829     -5.581543      3.646916
  Mo     -4.257525     -4.570426      3.832471
  N      -3.185191     -5.027443      5.431213
  C      -2.439044     -6.282933      5.411793
  C      -3.076681     -7.240682      4.424938
  H      -2.429194     -6.772809      6.401073
  H      -1.376058     -6.108846      5.144961
  H      -4.005499     -7.636210      4.860774
  H      -2.411840     -8.094387      4.198473
  H      -6.690907     -7.249744      2.502304
  H      -5.937086     -7.682849      4.035781
  H      -4.629817     -6.647524      1.479265
  H      -4.350262     -8.228833      2.260522
  H      -1.692428     -4.699318      0.924645
  H      -3.324154     -5.309964      0.633079
  H      -1.447040     -5.955793      2.977052
  H      -2.003086     -7.093054      1.716703
  C      -3.087026     -0.906654     -0.061064
  C      -2.762309     -2.320415      0.418405
  C      -3.670850     -2.782365      1.568675
  C      -5.174144     -3.001514      1.165214
  N      -6.044242     -1.944174      1.635539
  C      -6.583032     -0.924992      0.884586
  C      -6.759813     -1.016391     -0.512700
  C      -7.322281      0.050699     -1.212831
  C      -7.733477      1.228532     -0.572904
  C      -7.570756      1.322709      0.816802
  S      -8.033814      2.783588      1.734746
  C      -7.004829      0.265881      1.535007
  C      -9.602544     -5.985664      5.048741
  C      -8.458251     -6.174756      4.051204
  C      -7.233348     -5.306674      4.427432
  C      -7.608284     -3.809289      4.385851
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  C      -8.155673     -0.992869      4.908108
  C      -8.226508      0.383852      5.140131
  C      -7.784893      0.950719      6.335794
  C      -7.259834      0.100615      7.330856
  S      -6.665524      0.717041      8.890644
  C      -7.183419     -1.277975      7.120707
  C      -0.753948     -4.857551      7.817889
  C      -1.557846     -3.848731      7.000397
  C      -3.009846     -4.188422      6.637784
  C      -3.829204     -4.734366      7.811127
  N      -5.212580     -4.951413      7.321952
  C      -6.002741     -5.836845      8.084433
  C      -6.513493     -7.018936      7.514674
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  C      -7.180923     -6.359769     10.146898
  S      -7.559705     -5.866357     11.800297
  C      -6.329221     -5.523234      9.409078
  H      -2.352669     -0.573954     -0.806911
  H      -3.062289     -0.193121      0.772518
  H      -4.087450     -0.836580     -0.512779
  H      -1.719141     -2.358407      0.777770
  H      -2.824289     -3.024915     -0.423950
  H      -3.688776     -1.961688      2.297412
  H      -5.283398     -3.140623      0.083204
  H      -5.488643     -3.941926      1.666946
  H      -5.887951     -1.752999      2.629584
  H      -6.460863     -1.919498     -1.050996
  H      -7.443567     -0.038794     -2.292626
  H      -8.164057      2.057056     -1.140622
  H      -8.443411      3.500892      0.653193
  H      -6.851384      0.358848      2.608636
  H     -10.435273     -6.676147      4.830808
  H      -9.997542     -4.955837      5.030093
  H      -9.254696     -6.182506      6.081839
  H      -8.787304     -5.925855      3.022561
  H      -8.176566     -7.240956      4.047577
  H      -7.038245     -5.558076      5.497375
  H      -8.632539     -3.708690      3.995683
  H      -6.940005     -3.283928      3.691022
  H      -6.927531     -3.703459      6.363218
  H      -8.498785     -1.400455      3.954367
  H      -8.633316      1.038988      4.356616
  H      -7.846509      2.030835      6.495458
  H      -6.896390      2.021634      8.634838
  H      -6.770157     -1.934453      7.894812
  H      -0.617516     -5.816518      7.304762
  H      -1.225905     -5.058889      8.783643
  H       0.244566     -4.456995      8.023583
  H      -1.587426     -2.897918      7.553263
  H      -1.037236     -3.630617      6.060918
  H      -3.490640     -3.240447      6.354683
  H      -3.420718     -5.684927      8.211876
  H      -3.806182     -3.993023      8.621897
  H      -5.081851     -5.316344      6.372905
  H      -6.230723     -7.285938      6.495307
  H      -7.783997     -8.740292      7.786841
  H      -8.404149     -8.155897     10.117141
  H      -8.423477     -6.883733     12.072654
  H      -5.943589     -4.603548      9.851881
  N      -4.740451     -2.626619      4.427272
  H      -4.074449     -1.844516      4.418863
  H      -5.366504     -2.442433      5.222507
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.425561208875
  N      -3.152819     -3.967723      2.278496
  C      -2.611738     -5.029654      1.444946
  C      -2.283405     -6.220853      2.331044
  N      -3.448093     -6.516939      3.201700
  C      -4.558687     -7.168266      2.467052
  C      -5.876779     -6.958275      3.196855
  N      -6.007814     -5.569590      3.641232
  Mo     -4.254515     -4.564929      3.830488
  N      -3.193518     -5.013347      5.438184
  C      -2.445407     -6.268275      5.429224
  C      -3.078132     -7.233734      4.446203
  H      -2.437532     -6.751219      6.421824
  H      -1.382302     -6.093739      5.163792
  H      -4.008401     -7.628636      4.879571
  H      -2.410377     -8.087232      4.227647
  H      -6.687694     -7.245390      2.506874
  H      -5.948057     -7.667301      4.050903
  H      -4.620359     -6.667495      1.490220
  H      -4.350472     -8.238338      2.294878
  H      -1.684562     -4.720041      0.927977
  H      -3.318205     -5.328309      0.640746
  H      -1.442862     -5.964253      2.989510
  H      -2.001309     -7.107257      1.735416
  C      -3.079077     -0.933590     -0.091753
  C      -2.751521     -2.342806      0.401555
  C      -3.657186     -2.791404      1.558873
  C      -5.164010     -3.001080      1.160459
  N      -6.022739     -1.936458      1.633855
  C      -6.577438     -0.927910      0.881285
  C      -6.759728     -1.025817     -0.514962
  C      -7.338456      0.031281     -1.216775
  C      -7.761244      1.205654     -0.580244
  C      -7.593665      1.306239      0.808580
  S      -8.073465      2.763972      1.724059
  C      -7.011867      0.259544      1.528759
  C      -9.625738     -5.937005      4.991691
  C      -8.473298     -6.131920      4.006049
  C      -7.240810     -5.285236      4.406382
  C      -7.596089     -3.784447      4.373018
  N      -7.516381     -3.199674      5.709949
  C      -7.604818     -1.836027      5.904705
  C      -8.127074     -0.969539      4.914531
  C      -8.196474      0.404307      5.159891
  C      -7.763659      0.958853      6.364654
  C      -7.248368      0.098652      7.354726
  S      -6.667635      0.698379      8.926104
  C      -7.172883     -1.277409      7.131246
  C      -0.767133     -4.818768      7.822951
  C      -1.587626     -3.814345      7.014898
  C      -3.034502     -4.173038      6.645970
  C      -3.852712     -4.726222      7.818022
  N      -5.228349     -4.976632      7.324680
  C      -6.007912     -5.867041      8.088393
  C      -6.551283     -7.028098      7.506572
  C      -7.405791     -7.849976      8.240359
  C      -7.706653     -7.556694      9.570139
  C      -7.132894     -6.425482     10.172347
  S      -7.451388     -5.969839     11.850153
  C      -6.290635     -5.583544      9.430723
  H      -2.345003     -0.605649     -0.839554
  H      -3.057099     -0.211779      0.735016
  H      -4.079606     -0.870288     -0.545056
  H      -1.707010     -2.376720      0.758007
  H      -2.816504     -3.056275     -0.433217
  H      -3.667370     -1.966354      2.282735
  H      -5.276924     -3.138773      0.078614
  H      -5.484172     -3.940693      1.660732
  H      -5.853839     -1.742635      2.625804
  H      -6.453000     -1.926304     -1.051086
  H      -7.463699     -0.064060     -2.294799
  H      -8.205201      2.026302     -1.148685
  H      -8.501707      3.469491      0.643094
  H      -6.856905      0.357571      2.602955
  H     -10.467409     -6.610347      4.754493
  H     -10.003717     -4.900956      4.983187
  H      -9.292798     -6.153544      6.026161
  H      -8.785973     -5.867349      2.976498
  H      -8.207526     -7.201584      3.994403
  H      -7.064348     -5.549021      5.475874
  H      -8.618443     -3.669175      3.982025
  H      -6.921817     -3.262444      3.683376
  H      -6.922624     -3.701213      6.355636
  H      -8.464667     -1.367485      3.954887
  H      -8.596375      1.066906      4.380604
  H      -7.825077      2.036658      6.535373
  H      -6.878977      2.007685      8.674327
  H      -6.766771     -1.941851      7.901745
  H      -0.610626     -5.767828      7.297418
  H      -1.237906     -5.042407      8.785402
  H       0.223512     -4.401461      8.037070
  H      -1.632596     -2.869374      7.576597
  H      -1.070311     -3.578474      6.076972
  H      -3.525047     -3.230478      6.359069
  H      -3.429565     -5.663192      8.234985
  H      -3.849730     -3.973992      8.618666
  H      -5.093606     -5.337150      6.374368
  H      -6.297552     -7.277073      6.475327
  H      -7.836034     -8.736882      7.773765
  H      -8.382172     -8.201173     10.136065
  H      -8.329943     -6.973892     12.121375
  H      -5.877914     -4.682731      9.887244
  N      -4.737740     -2.611757      4.404960
  H      -4.045161     -1.853110      4.424778
  H      -5.370007     -2.420339      5.193709
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.426813159833
  N      -3.141716     -3.973706      2.273588
  C      -2.600348     -5.044189      1.450312
  C      -2.274528     -6.227892      2.347472
  N      -3.441266     -6.515481      3.218396
  C      -4.549788     -7.173368      2.486954
  C      -5.872554     -6.949956      3.204229
  N      -6.005765     -5.556293      3.631523
  Mo     -4.249633     -4.555831      3.825372
  N      -3.203119     -4.992638      5.444773
  C      -2.451854     -6.245934      5.449586
  C      -3.076873     -7.221205      4.471041
  H      -2.446848     -6.720197      6.446352
  H      -1.388591     -6.070241      5.186791
  H      -4.008864     -7.616183      4.900462
  H      -2.404743     -8.073839      4.262923
  H      -6.677631     -7.241803      2.509284
  H      -5.954769     -7.648975      4.065791
  H      -4.603172     -6.689257      1.501369
  H      -4.343615     -8.246866      2.333869
  H      -1.672116     -4.740673      0.931704
  H      -3.306554     -5.349418      0.648466
  H      -1.434884     -5.967560      3.005626
  H      -1.992581     -7.119403      1.759379
  C      -3.076335     -0.969789     -0.135649
  C      -2.739657     -2.368894      0.377232
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  C      -5.150984     -3.000856      1.148935
  N      -5.998120     -1.928784      1.624377
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  C      -7.357454      0.009151     -1.224858
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  S      -8.121531      2.734158      1.711813
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  C      -9.645972     -5.899458      4.927171
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  C      -7.245858     -5.267820      4.383449
  C      -7.584395     -3.762892      4.368928
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  C      -8.146558      0.420840      5.205085
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  C      -0.787140     -4.764584      7.829070
  C      -1.627038     -3.767131      7.031303
  C      -3.066055     -4.150269      6.653019
  C      -3.882869     -4.712687      7.822995
  N      -5.246791     -5.002383      7.323128
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  C      -6.613469     -7.023648      7.492521
  C      -7.465292     -7.844141      8.231293
  C      -7.716751     -7.582124      9.578516
  C      -7.093229     -6.484044     10.192162
  S      -7.339910     -6.071932     11.894637
  C      -6.252623     -5.642717      9.447070
  H      -2.345087     -0.647867     -0.887620
  H      -3.060142     -0.235884      0.680536
  H      -4.076477     -0.920185     -0.588709
  H      -1.694362     -2.392778      0.729833
  H      -2.804825     -3.095149     -0.446691
  H      -3.643811     -1.970154      2.260257
  H      -5.266282     -3.137292      0.067099
  H      -5.478301     -3.939134      1.647138
  H      -5.817539     -1.732421      2.615258
  H      -6.438650     -1.931411     -1.061223
  H      -7.483854     -0.090348     -2.302721
  H      -8.256624      1.988482     -1.156564
  H      -8.571386      3.427186      0.633382
  H      -6.865055      0.350191      2.591065
  H     -10.492954     -6.556845      4.668730
  H     -10.010197     -4.859950      4.932121
  H      -9.330923     -6.137011      5.961185
  H      -8.776626     -5.809063      2.924405
  H      -8.231244     -7.165072      3.929384
  H      -7.090265     -5.550525      5.450871
  H      -8.607168     -3.631104      3.983287
  H      -6.907345     -3.238111      3.681738
  H      -6.916364     -3.712458      6.357311
  H      -8.422566     -1.333098      3.976765
  H      -8.534944      1.096766      4.431945
  H      -7.771313      2.032875      6.603345
  H      -6.832451      1.968673      8.743498
  H      -6.754919     -1.971936      7.923718
  H      -0.604757     -5.700985      7.289177
  H      -1.257027     -5.015410      8.786177
  H       0.192526     -4.326423      8.055144
  H      -1.692281     -2.829552      7.603544
  H      -1.113101     -3.509556      6.096414
  H      -3.568823     -3.215163      6.361139
  H      -3.442685     -5.632055      8.259811
  H      -3.905330     -3.947925      8.611188
  H      -5.106994     -5.360026      6.372172
  H      -6.396583     -7.252464      6.448247
  H      -7.932324     -8.706755      7.754046
  H      -8.389915     -8.225569     10.149652
  H      -8.230454     -7.061096     12.167471
  H      -5.800956     -4.768076      9.917634
  N      -4.732199     -2.590801      4.370957
  H      -4.016421     -1.858128      4.408160
  H      -5.374874     -2.387576      5.146815
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.427866777482
  N      -3.133276     -3.980494      2.270288
  C      -2.593803     -5.059077      1.455211
  C      -2.271430     -6.237100      2.361269
  N      -3.439426     -6.515891      3.233624
  C      -4.547924     -7.178249      2.506394
  C      -5.873638     -6.941084      3.214100
  N      -6.006510     -5.542345      3.625160
  Mo     -4.246833     -4.548528      3.822745
  N      -3.212546     -4.977654      5.451771
  C      -2.458944     -6.229921      5.466963
  C      -3.079089     -7.212954      4.492376
  H      -2.455674     -6.697102      6.467046
  H      -1.395660     -6.053738      5.205517
  H      -4.012442     -7.607449      4.919215
  H      -2.404205     -8.065321      4.292094
  H      -6.674605     -7.236987      2.515795
  H      -5.965449     -7.630320      4.082693
  H      -4.594647     -6.709310      1.513294
  H      -4.345489     -8.254850      2.370323
  H      -1.664511     -4.762088      0.934823
  H      -3.300699     -5.368642      0.655801
  H      -1.431525     -5.974723      3.018425
  H      -1.991406     -7.133283      1.779338
  C      -3.065058     -0.996410     -0.168120
  C      -2.728841     -2.392175      0.358042
  C      -3.627354     -2.809728      1.531134
  C      -5.140380     -2.999601      1.141571
  N      -5.976103     -1.920411      1.618970
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  C      -7.372820     -0.008075     -1.229494
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  C      -9.664470     -5.855461      4.874713
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  C      -7.573882     -3.738671      4.357041
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  C      -8.113553      0.440861      5.223845
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  C      -1.662621     -3.730683      7.048376
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  N      -5.261296     -5.031725      7.326210
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  C      -7.041244     -6.553025     10.215534
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  H      -2.334261     -0.680754     -0.923167
  H      -3.048154     -0.254438      0.641545
  H      -4.065905     -0.950911     -0.621718
  H      -1.681886     -2.414197      0.706992
  H      -2.799563     -3.126972     -0.458521
  H      -3.621127     -1.973999      2.243012
  H      -5.258593     -3.134595      0.059675
  H      -5.474207     -3.936970      1.637997
  H      -5.784935     -1.722136      2.608782
  H      -6.427560     -1.934237     -1.066295
  H      -7.500783     -0.111241     -2.307094
  H      -8.298362      1.957671     -1.161871
  H      -8.630980      3.391522      0.628485
  H      -6.871012      0.345686      2.584172
  H     -10.516747     -6.496911      4.598386
  H     -10.016412     -4.811680      4.893575
  H      -9.362907     -6.113216      5.907737
  H      -8.773477     -5.749266      2.881051
  H      -8.255094     -7.124430      3.873506
  H      -7.115400     -5.540843      5.427070
  H      -8.595802     -3.592684      3.973652
  H      -6.892761     -3.216766      3.672261
  H      -6.911420     -3.710008      6.349880
  H      -8.385940     -1.299534      3.976367
  H      -8.494286      1.124304      4.455143
  H      -7.747754      2.036921      6.642818
  H      -6.813155      1.951801      8.782815
  H      -6.751126     -1.980531      7.929094
  H      -0.599938     -5.645785      7.282210
  H      -1.277093     -4.999579      8.785654
  H       0.161232     -4.266622      8.075773
  H      -1.746434     -2.801208      7.631540
  H      -1.151378     -3.452565      6.117542
  H      -3.607390     -3.205796      6.365944
  H      -3.452050     -5.609227      8.282428
  H      -3.953829     -3.932002      8.607577
  H      -5.118029     -5.384445      6.373569
  H      -6.479615     -7.236497      6.433688
  H      -8.000161     -8.693241      7.748854
  H      -8.370781     -8.267971     10.171523
  H      -8.124283     -7.158312     12.211930
  H      -5.723735     -4.857522      9.947158
  N      -4.724058     -2.573793      4.345905
  H      -3.983836     -1.867005      4.404657
  H      -5.367211     -2.361063      5.118131
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.428954259325
  N      -3.126018     -3.984466      2.267615
  C      -2.584605     -5.071127      1.463857
  C      -2.264443     -6.240781      2.381281
  N      -3.434503     -6.511910      3.253065
  C      -4.540365     -7.180832      2.528694
  C      -5.870047     -6.932183      3.224444
  N      -6.005745     -5.528863      3.617610
  Mo     -4.245057     -4.537779      3.820683
  N      -3.224787     -4.956490      5.461064
  C      -2.466574     -6.205646      5.488572
  C      -3.079443     -7.198348      4.518969
  H      -2.464806     -6.664426      6.492516
  H      -1.403590     -6.027481      5.228882
  H      -4.014207     -7.592864      4.942582
  H      -2.400645     -8.049815      4.328506
  H      -6.665117     -7.234366      2.521969
  H      -5.971384     -7.610923      4.100344
  H      -4.579513     -6.728392      1.527796
  H      -4.339868     -8.260190      2.411023
  H      -1.654123     -4.779379      0.942778
  H      -3.290041     -5.388313      0.666233
  H      -1.426089     -5.973412      3.038409
  H      -1.983291     -7.141924      1.807537
  C      -3.058976     -1.031664     -0.209514
  C      -2.719030     -2.418913      0.335559
  C      -3.614956     -2.818637      1.516356
  C      -5.130026     -2.999536      1.129846
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  C      -6.758207     -1.054616     -0.541835
  C      -7.392655     -0.031302     -1.243247
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  S      -8.216025      2.678385      1.686245
  C      -7.044350      0.228227      1.495594
  C      -9.688386     -5.811603      4.799722
  C      -8.505834     -6.006826      3.851103
  C      -7.260391     -5.227476      4.338057
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  N      -7.456233     -3.174609      5.699996
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  C      -8.013770     -0.908242      4.977777
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  C      -0.824400     -4.664278      7.838280
  C      -1.706131     -3.680580      7.065833
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  N      -5.276655     -5.061841      7.330479
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  C      -7.555745     -7.849715      8.235061
  C      -7.713265     -7.651388      9.608130
  C      -7.003078     -6.616166     10.234565
  S      -7.113388     -6.293640     11.972232
  C      -6.172565     -5.771890      9.482251
  H      -2.330105     -0.724666     -0.969474
  H      -3.043541     -0.278333      0.589749
  H      -4.060067     -0.995290     -0.662145
  H      -1.671180     -2.434461      0.680962
  H      -2.792055     -3.165400     -0.470476
  H      -3.601546     -1.976310      2.220237
  H      -5.248884     -3.134202      0.047910
  H      -5.471493     -3.934936      1.624723
  H      -5.754922     -1.710687      2.594919
  H      -6.418758     -1.941081     -1.077513
  H      -7.524157     -0.139845     -2.318689
  H      -8.349301      1.918352     -1.178261
  H      -8.708132      3.346207      0.614082
  H      -6.884873      0.338423      2.569172
  H     -10.545846     -6.435054      4.498989
  H     -10.024873     -4.764647      4.831317
  H      -9.408065     -6.090841      5.832282
  H      -8.762589     -5.686483      2.823429
  H      -8.283145     -7.083634      3.802719
  H      -7.146175     -5.542416      5.400087
  H      -8.581645     -3.552020      3.971894
  H      -6.875838     -3.195748      3.669981
  H      -6.905226     -3.722583      6.349909
  H      -8.342611     -1.264521      4.000575
  H      -8.429369      1.153155      4.511873
  H      -7.686041      2.029495      6.714413
  H      -6.751802      1.907196      8.851244
  H      -6.732208     -2.014237      7.947493
  H      -0.588241     -5.569537      7.267019
  H      -1.289690     -4.975013      8.781480
  H       0.130167     -4.184939      8.090784
  H      -1.813449     -2.762797      7.663332
  H      -1.201771     -3.374332      6.138679
  H      -3.657258     -3.192414      6.372632
  H      -3.461671     -5.582844      8.305755
  H      -4.008785     -3.916267      8.606010
  H      -5.129981     -5.409462      6.375992
  H      -6.572242     -7.213322      6.421260
  H      -8.087337     -8.665799      7.743785
  H      -8.374763     -8.297109     10.189527
  H      -8.032385     -7.250146     12.249422
  H      -5.650119     -4.949008      9.972499
  N      -4.716774     -2.552881      4.315824
  H      -3.959043     -1.869755      4.374703
  H      -5.358858     -2.325587      5.084136
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.429961853239
  N      -3.119339     -3.989890      2.262239
  C      -2.577924     -5.085412      1.469475
  C      -2.261288     -6.247309      2.397889
  N      -3.433044     -6.509515      3.269973
  C      -4.537671     -7.183925      2.549800
  C      -5.869527     -6.922458      3.236028
  N      -6.006234     -5.513838      3.609081
  Mo     -4.243928     -4.527459      3.816805
  N      -3.237410     -4.937743      5.468144
  C      -2.475195     -6.184276      5.506768
  C      -3.082827     -7.185997      4.542474
  H      -2.474151     -6.634813      6.514434
  H      -1.412538     -6.004964      5.247770
  H      -4.019064     -7.579426      4.963968
  H      -2.401467     -8.037436      4.360964
  H      -6.660496     -7.232157      2.531791
  H      -5.978709     -7.588829      4.120579
  H      -4.570377     -6.748254      1.541441
  H      -4.340576     -8.265980      2.450511
  H      -1.645967     -4.800162      0.947573
  H      -3.282487     -5.409049      0.673821
  H      -1.423648     -5.975812      3.054409
  H      -1.980376     -7.153763      1.832319
  C      -3.050249     -1.063679     -0.249343
  C      -2.709469     -2.444750      0.311669
  C      -3.602218     -2.827474      1.500011
  C      -5.119500     -2.998494      1.116614
  N      -5.933282     -1.904005      1.593328
  C      -6.558120     -0.943901      0.841047
  C      -6.754763     -1.058565     -0.553218
  C      -7.406494     -0.045061     -1.251268
  C      -7.891401      1.101252     -0.615769
  C      -7.707462      1.218131      0.769441
  S      -8.258812      2.646363      1.682013
  C      -7.053888      0.216754      1.486363
  C      -9.704793     -5.774643      4.743345
  C      -8.513967     -5.965437      3.802494
  C      -7.267310     -5.207558      4.315594
  C      -7.552673     -3.695653      4.343611
  N      -7.435657     -3.165270      5.693781
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  C      -8.013325      0.472030      5.304488
  C      -7.602826      0.957087      6.545738
  C      -7.139997      0.037505      7.503642
  S      -6.599000      0.544234      9.119175
  C      -7.091513     -1.326302      7.213781
  C      -0.850663     -4.610253      7.844627
  C      -1.751250     -3.635551      7.083557
  C      -3.163326     -4.092772      6.676801
  C      -3.968128     -4.690204      7.843019
  N      -5.291034     -5.093865      7.332251
  C      -6.046403     -5.985628      8.100936
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  C      -7.595570     -7.853874      8.242582
  C      -7.708321     -7.685847      9.624816
  C      -6.959814     -6.680175     10.252104
  S      -7.005560     -6.399794     12.001611
  C      -6.135548     -5.835282      9.494913
  H      -2.324135     -0.765898     -1.015052
  H      -3.032287     -0.300256      0.540857
  H      -4.052434     -1.032883     -0.699403
  H      -1.660365     -2.456680      0.652701
  H      -2.787501     -3.201303     -0.485171
  H      -3.579946     -1.978837      2.196544
  H      -5.239764     -3.132113      0.034395
  H      -5.468794     -3.932432      1.609569
  H      -5.725653     -1.701795      2.581459
  H      -6.402429     -1.938034     -1.092823
  H      -7.536406     -0.153722     -2.328405
  H      -8.392924      1.887498     -1.180610
  H      -8.769733      3.304742      0.614838
  H      -6.892174      0.328373      2.558541
  H     -10.564331     -6.383192      4.423496
  H     -10.032761     -4.725485      4.791657
  H      -9.438910     -6.075166      5.773049
  H      -8.755030     -5.625923      2.777831
  H      -8.301588     -7.043497      3.738626
  H      -7.171431     -5.537685      5.372624
  H      -8.574154     -3.515634      3.972067
  H      -6.866372     -3.174601      3.661224
  H      -6.898641     -3.727847      6.344970
  H      -8.300842     -1.231203      4.011423
  H      -8.374332      1.179487      4.550610
  H      -7.642221      2.025013      6.769108
  H      -6.708672      1.873437      8.903980
  H      -6.719567     -2.036544      7.957956
  H      -0.586408     -5.498318      7.258250
  H      -1.314245     -4.950977      8.778438
  H       0.089181     -4.110440      8.113267
  H      -1.880807     -2.728611      7.693884
  H      -1.251076     -3.304999      6.162183
  H      -3.704430     -3.180842      6.376691
  H      -3.472788     -5.555437      8.326768
  H      -4.066148     -3.901431      8.601398
  H      -5.140409     -5.436165      6.376294
  H      -6.656163     -7.195630      6.414816
  H      -8.156097     -8.647732      7.748386
  H      -8.361579     -8.333027     10.212096
  H      -7.942392     -7.335231     12.284333
  H      -5.579985     -5.037975      9.990580
  N      -4.705828     -2.532934      4.285471
  H      -3.924138     -1.876751      4.360605
  H      -5.343902     -2.294116      5.051998
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.430862511189
  N      -3.114528     -3.992175      2.260040
  C      -2.571430     -5.096158      1.479306
  C      -2.258075     -6.249571      2.419074
  N      -3.432086     -6.503942      3.290024
  C      -4.534459     -7.183863      2.572614
  C      -5.869002     -6.911202      3.248259
  N      -6.006897     -5.498379      3.603728
  Mo     -4.244303     -4.514773      3.816409
  N      -3.250604     -4.916783      5.478468
  C      -2.484503     -6.160600      5.527634
  C      -3.087209     -7.170978      4.568677
  H      -2.483976     -6.603041      6.538895
  H      -1.422192     -5.980394      5.269105
  H      -4.024926     -7.563153      4.988139
  H      -2.403572     -8.022448      4.395925
  H      -6.655018     -7.227188      2.541097
  H      -5.986950     -7.566608      4.139834
  H      -4.560072     -6.764217      1.557420
  H      -4.340354     -8.268207      2.490881
  H      -1.637786     -4.816608      0.957476
  H      -3.273959     -5.427180      0.684993
  H      -1.422102     -5.972882      3.075697
  H      -1.975849     -7.161025      1.862150
  C      -3.037734     -1.094341     -0.287653
  C      -2.701105     -2.470755      0.289695
  C      -3.592025     -2.834693      1.485414
  C      -5.111126     -2.997107      1.105277
  N      -5.915633     -1.895062      1.579384
  C      -6.558190     -0.948626      0.825459
  C      -6.758848     -1.070983     -0.567832
  C      -7.427959     -0.069816     -1.268169
  C      -7.926859      1.071199     -0.636795
  C      -7.739870      1.195220      0.748009
  S      -8.312615      2.616322      1.657698
  C      -7.069087      0.206636      1.467524
  C      -9.727772     -5.731856      4.669416
  C      -8.523874     -5.921628      3.746118
  C      -7.276557     -5.187543      4.292479
  C      -7.542524     -3.673738      4.337304
  N      -7.413000     -3.159031      5.691083
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  C      -7.931125     -0.868841      5.021687
  C      -7.958821      0.486791      5.351500
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  C      -7.100112      0.013950      7.547356
  S      -6.564954      0.492555      9.172946
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  C      -0.873104     -4.556584      7.850563
  C      -1.793952     -3.590149      7.102730
  C      -3.196572     -4.071174      6.686272
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  N      -5.302324     -5.123512      7.339182
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  C      -6.810024     -7.031555      7.491249
  C      -7.635072     -7.856249      8.249965
  C      -7.707291     -7.719874      9.638839
  C      -6.921459     -6.744481     10.267435
  S      -6.907871     -6.508742     12.024869
  C      -6.100891     -5.897935      9.508337
  H      -2.312806     -0.808067     -1.059369
  H      -3.014078     -0.321241      0.493682
  H      -4.041584     -1.065167     -0.735705
  H      -1.650447     -2.482249      0.626972
  H      -2.786006     -3.236775     -0.498087
  H      -3.561285     -1.979014      2.173314
  H      -5.232338     -3.131592      0.023103
  H      -5.467306     -3.928803      1.597545
  H      -5.702168     -1.688565      2.566416
  H      -6.397305     -1.947081     -1.104574
  H      -7.560937     -0.184621     -2.343612
  H      -8.442978      1.847232     -1.203145
  H      -8.846335      3.259431      0.594238
  H      -6.907482      0.323480      2.539940
  H     -10.589082     -6.324668      4.325403
  H     -10.044544     -4.680920      4.729782
  H      -9.483391     -6.051961      5.698020
  H      -8.742263     -5.563462      2.723061
  H      -8.325061     -7.000903      3.669264
  H      -7.202543     -5.534870      5.345342
  H      -8.562694     -3.475114      3.971708
  H      -6.853473     -3.155484      3.656318
  H      -6.890082     -3.737444      6.341504
  H      -8.256626     -1.195080      4.033609
  H      -8.310734      1.207121      4.607140
  H      -7.582122      2.015050      6.840469
  H      -6.644992      1.826353      8.970402
  H      -6.698532     -2.069414      7.972921
  H      -0.583360     -5.426279      7.248380
  H      -1.332472     -4.927462      8.775856
  H       0.052921     -4.038021      8.133852
  H      -1.944249     -2.695511      7.727059
  H      -1.299388     -3.234299      6.186852
  H      -3.749137     -3.166590      6.384771
  H      -3.480382     -5.526870      8.349594
  H      -4.120259     -3.887834      8.601551
  H      -5.149059     -5.459492      6.380662
  H      -6.734377     -7.173844      6.412780
  H      -8.225003     -8.626776      7.752329
  H      -8.355795     -8.368899     10.229420
  H      -7.856058     -7.428496     12.311188
  H      -5.514332     -5.126383     10.009047
  N      -4.695419     -2.512270      4.258984
  H      -3.898932     -1.876650      4.323681
  H      -5.326373     -2.258379      5.024728
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.431717576086
  N      -3.111886     -3.993159      2.255707
  C      -2.564338     -5.105787      1.489773
  C      -2.254711     -6.248976      2.442850
  N      -3.432072     -6.495954      3.310845
  C      -4.530438     -7.182789      2.595094
  C      -5.868063     -6.900174      3.258830
  N      -6.008437     -5.483129      3.594701
  Mo     -4.247502     -4.499880      3.813824
  N      -3.268427     -4.891798      5.487983
  C      -2.497249     -6.131632      5.549599
  C      -3.093500     -7.151931      4.596710
  H      -2.497698     -6.564938      6.564824
  H      -1.435238     -5.950008      5.292263
  H      -4.032871     -7.542388      5.014032
  H      -2.407419     -8.003449      4.434427
  H      -6.648515     -7.224686      2.549334
  H      -5.994402     -7.543238      4.158133
  H      -4.548345     -6.779462      1.573304
  H      -4.338300     -8.268993      2.531249
  H      -1.628300     -4.831373      0.969615
  H      -3.262619     -5.446221      0.695729
  H      -1.421898     -5.964990      3.100460
  H      -1.968891     -7.165823      1.896528
  C      -3.031982     -1.132395     -0.334002
  C      -2.693878     -2.498580      0.263699
  C      -3.583257     -2.842303      1.466393
  C      -5.103038     -2.997108      1.087528
  N      -5.899455     -1.888004      1.557455
  C      -6.556719     -0.954112      0.802648
  C      -6.758685     -1.079630     -0.590241
  C      -7.444942     -0.089744     -1.288538
  C      -7.959934      1.042329     -0.656394
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  S      -8.366218      2.578197      1.639683
  C      -7.083249      0.192573      1.445181
  C      -9.748434     -5.695987      4.596603
  C      -8.532581     -5.879617      3.687074
  C      -7.286357     -5.170592      4.267605
  C      -7.534459     -3.654983      4.336108
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  C      -7.877370     -0.854982      5.061790
  C      -7.889364      0.495163      5.413578
  C      -7.480213      0.933646      6.672207
  C      -7.045197     -0.023884      7.603851
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  C      -0.901964     -4.489928      7.854391
  C      -1.845618     -3.535198      7.119177
  C      -3.236886     -4.043508      6.692890
  C      -4.029741     -4.667310      7.857649
  N      -5.316202     -5.150765      7.341297
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  C      -6.847831     -7.035966      7.493606
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  C      -6.896115     -6.796712     10.276595
  S      -6.836364     -6.594693     12.039519
  C      -6.080032     -5.949287      9.514636
  H      -2.310503     -0.859278     -1.113483
  H      -3.005245     -0.347030      0.435019
  H      -4.036962     -1.110336     -0.777840
  H      -1.642742     -2.504319      0.597470
  H      -2.781284     -3.276553     -0.512428
  H      -3.545531     -1.978323      2.143761
  H      -5.223688     -3.133022      0.005229
  H      -5.467102     -3.925990      1.579381
  H      -5.684273     -1.679236      2.545196
  H      -6.386414     -1.949843     -1.127780
  H      -7.578713     -0.206655     -2.363485
  H      -8.490618      1.808661     -1.220581
  H      -8.918506      3.209982      0.580902
  H      -6.924417      0.310536      2.519402
  H     -10.609115     -6.274323      4.229609
  H     -10.058124     -4.644218      4.672649
  H      -9.523010     -6.037215      5.621968
  H      -8.730048     -5.499008      2.667975
  H      -8.344757     -6.959523      3.592039
  H      -7.233836     -5.538234      5.314415
  H      -8.555259     -3.437046      3.982532
  H      -6.845746     -3.135756      3.653370
  H      -6.879276     -3.757470      6.341438
  H      -8.203815     -1.161031      4.067958
  H      -8.229412      1.231392      4.680155
  H      -7.499577      1.994100      6.928670
  H      -6.558817      1.759502      9.052863
  H      -6.670085     -2.118623      7.996287
  H      -0.586055     -5.340178      7.237364
  H      -1.354650     -4.891108      8.771341
  H       0.008814     -3.950981      8.151571
  H      -2.018189     -2.653330      7.756505
  H      -1.358166     -3.153544      6.209017
  H      -3.801733     -3.147767      6.388398
  H      -3.492895     -5.490259      8.369268
  H      -4.184014     -3.869487      8.597866
  H      -5.158142     -5.481025      6.381712
  H      -6.798265     -7.160247      6.411313
  H      -8.276796     -8.614638      7.757896
  H      -8.350269     -8.400079     10.243899
  H      -7.796517     -7.497195     12.331333
  H      -5.471356     -5.197160     10.017926
  N      -4.688636     -2.490104      4.227032
  H      -3.871114     -1.879351      4.300119
  H      -5.306452     -2.224118      4.999693
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.432460902804
  N      -3.109491     -3.996395      2.253382
  C      -2.559914     -5.117230      1.500511
  C      -2.254424     -6.251550      2.465117
  N      -3.434507     -6.490673      3.330916
  C      -4.530810     -7.181846      2.617168
  C      -5.870416     -6.888449      3.271036
  N      -6.010313     -5.467587      3.590274
  Mo     -4.249737     -4.487564      3.814218
  N      -3.282262     -4.872673      5.498100
  C      -2.508267     -6.110210      5.569319
  C      -3.101565     -7.138088      4.622148
  H      -2.509154     -6.535700      6.587847
  H      -1.446366     -5.928991      5.312039
  H      -4.042645     -7.525598      5.038360
  H      -2.414998     -7.990779      4.468044
  H      -6.646748     -7.219056      2.559641
  H      -6.005146     -7.520509      4.176823
  H      -4.541952     -6.792672      1.589949
  H      -4.342329     -8.269687      2.568734
  H      -1.621724     -4.848447      0.981412
  H      -3.255186     -5.465154      0.707202
  H      -1.423682     -5.961850      3.123058
  H      -1.966701     -7.173388      1.928103
  C      -3.017968     -1.163173     -0.369535
  C      -2.686671     -2.525605      0.243030
  C      -3.574656     -2.850433      1.451948
  C      -5.095592     -2.996596      1.075361
  N      -5.882894     -1.880581      1.542776
  C      -6.556783     -0.958678      0.788906
  C      -6.761177     -1.088470     -0.603647
  C      -7.463787     -0.109287     -1.301393
  C      -7.994771      1.015098     -0.668521
  C      -7.803089      1.145943      0.715072
  S      -8.416500      2.545650      1.626350
  C      -7.097805      0.181043      1.431335
  C      -9.769723     -5.653780      4.521252
  C      -8.540445     -5.834702      3.629814
  C      -7.296714     -5.150297      4.244518
  C      -7.527474     -3.634136      4.330778
  N      -7.365826     -3.155913      5.691693
  C      -7.402689     -1.818950      6.009171
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  C      -7.838414      0.505218      5.457193
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  C      -7.011371     -0.049116      7.645442
  S      -6.487226      0.369604      9.290535
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  C      -1.885530     -3.493730      7.135213
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  C      -4.053752     -4.658238      7.865812
  N      -5.322439     -5.177332      7.348652
  C      -6.063693     -6.069016      8.120058
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  C      -7.698845     -7.781470      9.664533
  C      -6.863174     -6.849207     10.289293
  S      -6.760010     -6.680080     12.054637
  C      -6.052403     -5.999239      9.525149
  H      -2.299061     -0.904127     -1.156168
  H      -2.981219     -0.368805      0.390257
  H      -4.025406     -1.139138     -0.809060
  H      -1.634089     -2.533379      0.573220
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  H      -3.528213     -1.979348      2.120035
  H      -5.216903     -3.133478     -0.006887
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  H      -6.376945     -1.953382     -1.142515
  H      -7.596695     -0.228374     -2.377712
  H      -8.538448      1.772701     -1.232567
  H      -8.987527      3.165890      0.571832
  H      -6.936545      0.302606      2.503183
  H     -10.629251     -6.217697      4.130006
  H     -10.071738     -4.600795      4.609643
  H      -9.565454     -6.014096      5.544545
  H      -8.715183     -5.434449      2.614172
  H      -8.363527     -6.914925      3.519592
  H      -7.266259     -5.534466      5.285781
  H      -8.547801     -3.399499      3.986108
  H      -6.838005     -3.116423      3.647454
  H      -6.869407     -3.766997      6.335022
  H      -8.158264     -1.129539      4.087660
  H      -8.168271      1.252983      4.731495
  H      -7.446812      1.979813      6.995333
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  H      -6.654455     -2.150661      8.011996
  H      -0.586377     -5.271604      7.224164
  H      -1.368935     -4.868981      8.764930
  H      -0.024865     -3.886586      8.166493
  H      -2.075544     -2.624859      7.786036
  H      -1.405019     -3.088734      6.230669
  H      -3.841919     -3.133804      6.395607
  H      -3.497330     -5.461051      8.387968
  H      -4.233001     -3.858541      8.598872
  H      -5.162790     -5.501926      6.387130
  H      -6.850021     -7.149024      6.417635
  H      -8.316450     -8.607042      7.770127
  H      -8.335709     -8.434417     10.261607
  H      -7.729279     -7.568645     12.351746
  H      -5.423771     -5.264607     10.029466
  N      -4.675515     -2.471158      4.203521
  H      -3.847976     -1.876001      4.254550
  H      -5.287112     -2.188839      4.972864
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.433162963101
  N      -3.110321     -3.996145      2.252309
  C      -2.555584     -5.124349      1.514104
  C      -2.253561     -6.248385      2.491332
  N      -3.437021     -6.481311      3.353650
  C      -4.529140     -7.179243      2.640914
  C      -5.871708     -6.877808      3.283294
  N      -6.013584     -5.453428      3.584785
  Mo     -4.255425     -4.472486      3.815096
  N      -3.300736     -4.848246      5.509731
  C      -2.521437     -6.081434      5.591741
  C      -3.109118     -7.118450      4.650879
  H      -2.522405     -6.498599      6.613707
  H      -1.460023     -5.898557      5.334994
  H      -4.051212     -7.504245      5.065970
  H      -2.420723     -7.971114      4.505969
  H      -6.642649     -7.216782      2.570023
  H      -6.014201     -7.498480      4.195759
  H      -4.533325     -6.803875      1.608641
  H      -4.342067     -8.268147      2.607548
  H      -1.614988     -4.859683      0.997341
  H      -3.245869     -5.481692      0.720650
  H      -1.426356     -5.950744      3.150279
  H      -1.961444     -7.175054      1.964938
  C      -3.008085     -1.195077     -0.406402
  C      -2.680592     -2.550461      0.223673
  C      -3.569235     -2.856875      1.437244
  C      -5.090070     -2.997156      1.060323
  N      -5.871763     -1.875063      1.522439
  C      -6.561370     -0.966851      0.767454
  C      -6.767200     -1.101950     -0.624561
  C      -7.485638     -0.134363     -1.322586
  C      -8.030850      0.982919     -0.691562
  C      -7.838249      1.118377      0.691892
  S      -8.473774      2.507184      1.603519
  C      -7.117644      0.165580      1.408766
  C      -9.792915     -5.615003      4.438178
  C      -8.549173     -5.790533      3.566231
  C      -7.309175     -5.133691      4.219612
  C      -7.519900     -3.616560      4.330322
  N      -7.338461     -3.159850      5.694936
  C      -7.359856     -1.828563      6.033218
  C      -7.776734     -0.829693      5.125701
  C      -7.764074      0.509092      5.515749
  C      -7.357091      0.902995      6.789853
  C      -6.949280     -0.088937      7.696373
  S      -6.425826      0.297953      9.348969
  C      -6.950949     -1.433380      7.326625
  C      -0.948893     -4.376063      7.856935
  C      -1.934588     -3.441329      7.150716
  C      -3.305491     -3.996243      6.709324
  C      -4.081673     -4.645875      7.874394
  N      -5.331608     -5.199784      7.356227
  C      -6.069380     -6.091610      8.127507
  C      -6.905311     -7.043229      7.508837
  C      -7.712841     -7.873956      8.275306
  C      -7.698113     -7.810101      9.673113
  C      -6.839120     -6.899727     10.297287
  S      -6.696257     -6.765885     12.063752
  C      -6.031860     -6.046563      9.533546
  H      -2.290488     -0.949361     -1.199167
  H      -2.965896     -0.390849      0.343144
  H      -4.016804     -1.173048     -0.843715
  H      -1.627581     -2.556346      0.552663
  H      -2.779257     -3.346166     -0.533935
  H      -3.516999     -1.978185      2.095225
  H      -5.209860     -3.135770     -0.022016
  H      -5.468433     -3.920109      1.551910
  H      -5.653739     -1.659517      2.509121
  H      -6.373319     -1.962323     -1.162134
  H      -7.620273     -0.257338     -2.397657
  H      -8.587736      1.730673     -1.255708
  H      -9.062042      3.115155      0.552513
  H      -6.958552      0.289844      2.481586
  H     -10.649821     -6.164610      4.020994
  H     -10.088115     -4.561558      4.540189
  H      -9.611054     -5.995645      5.458441
  H      -8.699340     -5.367388      2.555551
  H      -8.383352     -6.870593      3.437065
  H      -7.303614     -5.538887      5.254418
  H      -8.539570     -3.361681      3.998376
  H      -6.831189     -3.099820      3.645431
  H      -6.856315     -3.788494      6.333086
  H      -8.101615     -1.100493      4.121402
  H      -8.082597      1.271479      4.801053
  H      -7.357503      1.954924      7.076993
  H      -6.411745      1.641386      9.190750
  H      -6.621033     -2.200464      8.032319
  H      -0.589521     -5.185860      7.209685
  H      -1.385303     -4.834170      8.756111
  H      -0.066291     -3.804910      8.180027
  H      -2.144138     -2.586566      7.814507
  H      -1.463960     -3.011494      6.251853
  H      -3.892592     -3.116124      6.403213
  H      -3.504261     -5.428993      8.403415
  H      -4.286163     -3.847527      8.602806
  H      -5.169985     -5.518745      6.393148
  H      -6.905403     -7.128975      6.421588
  H      -8.362613     -8.592257      7.775810
  H      -8.331015     -8.465763     10.270909
  H      -7.675591     -7.640084     12.363998
  H      -5.384244     -5.330319     10.040250
  N      -4.669086     -2.450222      4.177708
  H      -3.826583     -1.874751      4.227778
  H      -5.269971     -2.154644      4.950273
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.433875590262
  N      -3.111172     -3.996106      2.251145
  C      -2.551462     -5.131300      1.527595
  C      -2.253286     -6.245126      2.517049
  N      -3.440428     -6.472175      3.375072
  C      -4.528235     -7.176134      2.662448
  C      -5.873983     -6.866752      3.293061
  N      -6.016806     -5.439353      3.579217
  Mo     -4.261488     -4.457794      3.815643
  N      -3.319469     -4.825395      5.520433
  C      -2.536048     -6.054978      5.613155
  C      -3.118256     -7.100102      4.677660
  H      -2.538083     -6.464430      6.638238
  H      -1.474789     -5.871165      5.357678
  H      -4.061624     -7.484539      5.090836
  H      -2.428178     -7.952771      4.541555
  H      -6.639736     -7.212412      2.577405
  H      -6.024901     -7.477326      4.210957
  H      -4.524943     -6.813824      1.625625
  H      -4.342857     -8.265879      2.643374
  H      -1.608348     -4.870750      1.013435
  H      -3.236718     -5.497613      0.733920
  H      -1.429865     -5.939795      3.177303
  H      -1.956621     -7.176261      2.001031
  C      -2.998492     -1.227291     -0.441780
  C      -2.674610     -2.575413      0.204789
  C      -3.563489     -2.863332      1.422764
  C      -5.084156     -2.997331      1.045345
  N      -5.859530     -1.869594      1.503278
  C      -6.564553     -0.973765      0.748553
  C      -6.771597     -1.112525     -0.642964
  C      -7.506492     -0.156271     -1.339599
  C      -8.067980      0.952267     -0.707821
  C      -7.873988      1.091089      0.675013
  S      -8.532385      2.467188      1.588774
  C      -7.136370      0.150469      1.390195
  C      -9.813039     -5.579019      4.358746
  C      -8.554927     -5.747345      3.505320
  C      -7.320752     -5.117680      4.195438
  C      -7.514780     -3.601145      4.331352
  N      -7.311690     -3.165944      5.698670
  C      -7.317412     -1.840456      6.057014
  C      -7.720497     -0.823218      5.163950
  C      -7.690893      0.509532      5.573095
  C      -7.280220      0.879702      6.853029
  C      -6.885892     -0.130397      7.744990
  S      -6.361168      0.225650      9.403713
  C      -6.904076     -1.469219      7.355799
  C      -0.975220     -4.312205      7.855486
  C      -1.984359     -3.390217      7.164528
  C      -3.343409     -3.970753      6.716225
  C      -4.109936     -4.633427      7.881477
  N      -5.340414     -5.220881      7.361884
  C      -6.074968     -6.112910      8.133153
  C      -6.926244     -7.050672      7.514643
  C      -7.728467     -7.884330      8.282462
  C      -7.695901     -7.837124      9.681400
  C      -6.824282     -6.939371     10.303940
  S      -6.655423     -6.828239     12.071461
  C      -6.020880     -6.083384      9.539404
  H      -2.284134     -0.996097     -1.241720
  H      -2.948738     -0.413356      0.296870
  H      -4.008897     -1.206455     -0.874395
  H      -1.621237     -2.579877      0.531843
  H      -2.777086     -3.380170     -0.543000
  H      -3.505100     -1.977282      2.070611
  H      -5.202499     -3.137377     -0.037178
  H      -5.469581     -3.917274      1.536807
  H      -5.641974     -1.651747      2.489437
  H      -6.366450     -1.967141     -1.181151
  H      -7.641492     -0.281474     -2.414503
  H      -8.638756      1.690290     -1.270652
  H      -9.136716      3.064316      0.541554
  H      -6.978661      0.276735      2.463155
  H     -10.665414     -6.115598      3.916780
  H     -10.104328     -4.525626      4.474839
  H      -9.652423     -5.979301      5.375068
  H      -8.682055     -5.301732      2.501055
  H      -8.397353     -6.826361      3.356265
  H      -7.338974     -5.543168      5.222047
  H      -8.535421     -3.328998      4.015362
  H      -6.829048     -3.082902      3.643093
  H      -6.843014     -3.811844      6.330520
  H      -8.047742     -1.075318      4.155695
  H      -7.998450      1.285895      4.869205
  H      -7.267733      1.927054      7.155717
  H      -6.315796      1.570574      9.261132
  H      -6.584437     -2.250212      8.050421
  H      -0.593558     -5.099307      7.193259
  H      -1.400549     -4.799879      8.744777
  H      -0.108439     -3.724254      8.191486
  H      -2.213210     -2.550485      7.841209
  H      -1.524623     -2.935481      6.271710
  H      -3.943433     -3.099729      6.408612
  H      -3.512719     -5.396122      8.417810
  H      -4.339267     -3.836810      8.604708
  H      -5.176367     -5.534831      6.397616
  H      -6.943390     -7.121728      6.426320
  H      -8.389746     -8.591430      7.783283
  H      -8.324394     -8.495405     10.280556
  H      -7.641730     -7.690919     12.375316
  H      -5.362868     -5.377558     10.046823
  N      -4.658954     -2.429388      4.153639
  H      -3.805199     -1.871171      4.185134
  H      -5.242759     -2.116633      4.932843
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.434548620015
  N      -3.113665     -3.993657      2.251779
  C      -2.547817     -5.135399      1.543412
  C      -2.253861     -6.238709      2.545265
  N      -3.445308     -6.460550      3.398184
  C      -4.527692     -7.171767      2.685171
  C      -5.877138     -6.855698      3.303048
  N      -6.021745     -5.425500      3.573666
  Mo     -4.270132     -4.441151      3.816963
  N      -3.341566     -4.799393      5.532343
  C      -2.553158     -6.024534      5.636422
  C      -3.128595     -7.078459      4.706453
  H      -2.556320     -6.426106      6.664616
  H      -1.492198     -5.838852      5.382548
  H      -4.072844     -7.462576      5.117538
  H      -2.435978     -7.930342      4.579592
  H      -6.637131     -7.208845      2.585003
  H      -6.036331     -7.456159      4.226176
  H      -4.516523     -6.822443      1.644055
  H      -4.342930     -8.261991      2.680318
  H      -1.601883     -4.878460      1.032680
  H      -3.227130     -5.511036      0.748989
  H      -1.434983     -5.925130      3.207375
  H      -1.951700     -7.174115      2.040120
  C      -2.985815     -1.256090     -0.474668
  C      -2.668190     -2.598164      0.188318
  C      -3.559291     -2.868099      1.409341
  C      -5.079437     -2.997891      1.030037
  N      -5.852055     -1.865671      1.481718
  C      -6.573081     -0.984555      0.725615
  C      -6.780732     -1.130069     -0.665420
  C      -7.531382     -0.186642     -1.363328
  C      -8.108532      0.914747     -0.733776
  C      -7.914089      1.059772      0.648646
  S      -8.593038      2.425859      1.559875
  C      -7.160603      0.132646      1.365027
  C      -9.835066     -5.540338      4.272207
  C      -8.561582     -5.703096      3.441124
  C      -7.334317     -5.102652      4.170276
  C      -7.509929     -3.586940      4.334574
  N      -7.282795     -3.177081      5.705062
  C      -7.267581     -1.858612      6.085845
  C      -7.655481     -0.819967      5.211152
  C      -7.603651      0.505282      5.642553
  C      -7.184669      0.847117      6.927478
  C      -6.804477     -0.184291      7.800817
  S      -6.272572      0.135241      9.464251
  C      -6.844708     -1.516120      7.389158
  C      -1.006047     -4.240424      7.854317
  C      -2.039217     -3.333673      7.177632
  C      -3.385353     -3.941310      6.723646
  C      -4.141377     -4.616771      7.889334
  N      -5.352353     -5.236406      7.368362
  C      -6.083312     -6.129796      8.138996
  C      -6.948898     -7.053746      7.519457
  C      -7.745192     -7.892274      8.286774
  C      -7.694246     -7.864041      9.686065
  C      -6.810628     -6.978868     10.308176
  S      -6.615364     -6.893390     12.075292
  C      -6.012533     -6.117556      9.544942
  H      -2.272511     -1.039010     -1.280294
  H      -2.928765     -0.433290      0.254061
  H      -3.997699     -1.234827     -0.905181
  H      -1.614507     -2.602441      0.515513
  H      -2.774051     -3.411255     -0.550444
  H      -3.496334     -1.974713      2.046919
  H      -5.195464     -3.140513     -0.052574
  H      -5.470898     -3.914826      1.522073
  H      -5.637734     -1.643363      2.468594
  H      -6.363954     -1.979929     -1.202344
  H      -7.666019     -0.316177     -2.438286
  H      -8.691843      1.642205     -1.297871
  H      -9.213287      3.009671      0.515165
  H      -7.003884      0.263305      2.437329
  H     -10.682512     -6.063074      3.803510
  H     -10.120839     -4.486991      4.401021
  H      -9.698489     -5.959862      5.284713
  H      -8.663163     -5.235050      2.443806
  H      -8.413367     -6.780664      3.272098
  H      -7.377844     -5.550213      5.187987
  H      -8.530814     -3.295733      4.036594
  H      -6.827902     -3.067171      3.643232
  H      -6.828752     -3.841268      6.329002
  H      -7.988365     -1.049971      4.199676
  H      -7.899721      1.298187      4.952763
  H      -7.155291      1.888837      7.248211
  H      -6.193379      1.480875      9.340800
  H      -6.535390     -2.313809      8.069177
  H      -0.602612     -5.004718      7.178432
  H      -1.418576     -4.756373      8.734006
  H      -0.155726     -3.635237      8.202220
  H      -2.287291     -2.508734      7.865799
  H      -1.591826     -2.855286      6.290389
  H      -3.999162     -3.080716      6.413544
  H      -3.524900     -5.359389      8.431726
  H      -4.394783     -3.823107      8.608166
  H      -5.185452     -5.545051      6.402940
  H      -6.983025     -7.108304      6.430513
  H      -8.417530     -8.588130      7.787025
  H      -8.317348     -8.526764     10.284988
  H      -7.609490     -7.744664     12.381489
  H      -5.344641     -5.422267     10.053924
  N      -4.654234     -2.407148      4.128608
  H      -3.789449     -1.864147      4.149606
  H      -5.227455     -2.079267      4.908328
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.435196996082
  N      -3.114718     -3.993432      2.250673
  C      -2.544438     -5.141519      1.556338
  C      -2.254599     -6.235123      2.569471
  N      -3.449577     -6.451553      3.418216
  C      -4.528010     -7.168656      2.705507
  C      -5.880214     -6.845253      3.312865
  N      -6.025012     -5.412370      3.569302
  Mo     -4.276626     -4.427213      3.817401
  N      -3.359878     -4.778192      5.541837
  C      -2.567562     -5.999786      5.656050
  C      -3.137707     -7.061162      4.730974
  H      -2.571864     -6.394261      6.686975
  H      -1.506746     -5.813054      5.403492
  H      -4.082773     -7.444969      5.140214
  H      -2.443231     -7.912587      4.611875
  H      -6.636305     -7.204994      2.593788
  H      -6.046260     -7.435804      4.241132
  H      -4.510137     -6.831445      1.660619
  H      -4.344840     -8.259270      2.713738
  H      -1.596067     -4.888545      1.048248
  H      -3.218981     -5.525295      0.761822
  H      -1.439333     -5.914274      3.232665
  H      -1.948255     -7.174527      2.074225
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  H      -2.268067     -1.084318     -1.319495
  H      -2.910806     -0.455209      0.211621
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  H      -1.608932     -2.624923      0.496521
  H      -2.772562     -3.442725     -0.558126
  H      -3.485439     -1.973916      2.023430
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  H      -6.359635     -1.985659     -1.219195
  H      -7.687814     -0.340221     -2.451658
  H      -8.738150      1.602794     -1.310079
  H      -9.282009      2.958831      0.507916
  H      -7.023766      0.247789      2.422462
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  H     -10.136073     -4.452044      4.331651
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  H      -8.640424     -5.171342      2.393065
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  H      -7.410614     -5.553639      5.155407
  H      -8.529545     -3.268826      4.057084
  H      -6.829960     -3.050473      3.642181
  H      -6.816317     -3.864708      6.325788
  H      -7.942069     -1.028136      4.237302
  H      -7.822182      1.307338      5.024185
  H      -7.066595      1.855114      7.326728
  H      -6.094760      1.403737      9.407677
  H      -6.496843     -2.366032      8.084584
  H      -0.612006     -4.919675      7.162603
  H      -1.436937     -4.720434      8.720027
  H      -0.201211     -3.559127      8.212973
  H      -2.354434     -2.475220      7.888202
  H      -1.652245     -2.784813      6.308007
  H      -4.047165     -3.065864      6.415439
  H      -3.534653     -5.326084      8.442471
  H      -4.443083     -3.812179      8.609426
  H      -5.192067     -5.555828      6.406249
  H      -7.011846     -7.102850      6.435869
  H      -8.435143     -8.590763      7.794648
  H      -8.308992     -8.552125     10.292599
  H      -7.583835     -7.781792     12.389079
  H      -5.332089     -5.453276     10.057451
  N      -4.642646     -2.387935      4.107583
  H      -3.769075     -1.860079      4.104581
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104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.435811179288
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  C      -2.543143     -5.149217      1.568781
  C      -2.257363     -6.234188      2.591916
  N      -3.455034     -6.444963      3.437785
  C      -4.530904     -7.167079      2.726315
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  N      -6.028438     -5.400641      3.568003
  Mo     -4.282745     -4.415921      3.819510
  N      -3.376342     -4.760963      5.551631
  C      -2.579385     -5.978633      5.673836
  C      -3.145991     -7.047058      4.754154
  H      -2.583067     -6.366584      6.707193
  H      -1.519155     -5.790470      5.421072
  H      -4.091206     -7.430248      5.163180
  H      -2.450352     -7.898226      4.641268
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  H      -4.507919     -6.840484      1.678267
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  H      -1.592649     -4.900190      1.062796
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  H      -1.444701     -5.906950      3.255331
  H      -1.948170     -7.177425      2.105726
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  C      -5.068592     -3.001109      1.005056
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  H      -2.255951     -1.126936     -1.352421
  H      -2.884414     -0.476291      0.176412
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  H      -2.772298     -3.472755     -0.564287
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  H      -5.621087     -1.634629      2.436986
  H      -6.357324     -1.992346     -1.232645
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  H      -8.784104      1.564785     -1.316407
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  H      -9.780556     -5.917117      5.109345
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  H      -6.806115     -3.882948      6.322855
  H      -7.901183     -1.008473      4.269761
  H      -7.756918      1.315496      5.085191
  H      -6.993699      1.826977      7.393706
  H      -6.016023      1.338286      9.465818
  H      -6.470412     -2.409113      8.100910
  H      -0.615237     -4.835398      7.136759
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  H      -1.711883     -2.716560      6.320827
  H      -4.093072     -3.056806      6.419311
  H      -3.537517     -5.303491      8.447244
  H      -4.478799     -3.811183      8.617163
  H      -5.198555     -5.565927      6.411038
  H      -7.038652     -7.095585      6.443678
  H      -8.449619     -8.593441      7.803769
  H      -8.297083     -8.578385     10.300295
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  H      -5.317691     -5.482768     10.062802
  N      -4.630455     -2.372885      4.091438
  H      -3.748552     -1.858463      4.070459
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104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.436403313113
  N      -3.117697     -3.998429      2.250327
  C      -2.542906     -5.158283      1.580277
  C      -2.260804     -6.234901      2.612801
  N      -3.460466     -6.439450      3.456892
  C      -4.534798     -7.166032      2.747807
  C      -5.889281     -6.827458      3.340386
  N      -6.031128     -5.389103      3.568054
  Mo     -4.287560     -4.405747      3.821972
  N      -3.390538     -4.745243      5.561006
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  C      -3.153036     -7.033982      4.776594
  H      -2.590457     -6.340298      6.725722
  H      -1.529256     -5.769139      5.435878
  H      -4.098105     -7.416004      5.186714
  H      -2.456747     -7.885222      4.669237
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  H      -1.449890     -5.901854      3.275587
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  C      -2.951985     -1.344676     -0.558063
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  C      -5.062367     -3.003457      0.994950
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  H      -2.250824     -1.171941     -1.385149
  H      -2.862744     -0.499214      0.141040
  H      -3.970657     -1.316708     -0.970910
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  H      -6.357039     -1.997266     -1.242947
  H      -7.735597     -0.384066     -2.465544
  H      -8.828135      1.529596     -1.315355
  H      -9.402895      2.865145      0.512193
  H      -7.052073      0.216919      2.404583
  H     -10.703015     -5.911457      3.471070
  H     -10.163091     -4.371959      4.176660
  H      -9.820280     -5.891175      5.018154
  H      -8.582138     -5.039989      2.293584
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  H      -6.796020     -3.895996      6.316124
  H      -7.861163     -0.988256      4.294675
  H      -7.696169      1.325025      5.135727
  H      -6.929334      1.803287      7.450682
  H      -5.948798      1.280622      9.515927
  H      -6.449072     -2.444948      8.112921
  H      -0.622946     -4.755842      7.115456
  H      -1.450765     -4.655944      8.681163
  H      -0.273494     -3.417989      8.216415
  H      -2.473604     -2.421918      7.928922
  H      -1.768952     -2.655030      6.335370
  H      -4.136986     -3.050814      6.424673
  H      -3.536967     -5.285611      8.449411
  H      -4.507988     -3.814255      8.626992
  H      -5.203731     -5.575989      6.416545
  H      -7.063460     -7.087704      6.452730
  H      -8.462851     -8.595522      7.813546
  H      -8.283694     -8.605065     10.307837
  H      -7.525552     -7.859104     12.403998
  H      -5.299306     -5.514294     10.068783
  N      -4.616453     -2.359128      4.076583
  H      -3.728333     -1.856449      4.038120
  H      -5.139890     -1.984110      4.869368
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.435656353814
  N      -3.115758     -4.005285      2.245834
  C      -2.540848     -5.171608      1.586448
  C      -2.259829     -6.239330      2.629145
  N      -3.460194     -6.437449      3.473594
  C      -4.532977     -7.171099      2.768907
  C      -5.890070     -6.823771      3.352834
  N      -6.033227     -5.379223      3.563131
  Mo     -4.289085     -4.398322      3.818733
  N      -3.402446     -4.727036      5.566921
  C      -2.593350     -5.937321      5.704817
  C      -3.153821     -7.021903      4.798682
  H      -2.592057     -6.312396      6.743830
  H      -1.533859     -5.744307      5.448227
  H      -4.098464     -7.404126      5.210111
  H      -2.454838     -7.872346      4.698486
  H      -6.640738     -7.206316      2.635196
  H      -6.069028     -7.383471      4.301122
  H      -4.501632     -6.866710      1.712457
  H      -4.355272     -8.263879      2.812668
  H      -1.587657     -4.931563      1.080400
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  H      -1.449636     -5.900125      3.290359
  H      -1.947920     -7.190961      2.159883
  C      -2.940673     -1.373767     -0.586484
  C      -2.639980     -2.692648      0.128923
  C      -3.534568     -2.899342      1.362023
  C      -5.054375     -3.005351      0.980652
  N      -5.804048     -1.853827      1.421865
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  C      -7.613099     -0.263218     -1.400075
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  C      -9.897389     -5.386533      3.949716
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  C      -5.976739     -6.227669      9.570765
  H      -2.239502     -1.210026     -1.416957
  H      -2.849890     -0.520420      0.105497
  H      -3.960385     -1.349287     -0.999231
  H      -1.584591     -2.696086      0.452339
  H      -2.760406     -3.534188     -0.578118
  H      -3.448044     -1.982500      1.964358
  H      -5.166424     -3.148496     -0.103264
  H      -5.468726     -3.912254      1.473211
  H      -5.597361     -1.629744      2.416234
  H      -6.352448     -1.996222     -1.258339
  H      -7.757237     -0.397137     -2.472551
  H      -8.872573      1.500294     -1.314560
  H      -9.471273      2.821923      0.525080
  H      -7.071303      0.200931      2.401642
  H     -10.710124     -5.864556      3.383622
  H     -10.179690     -4.334570      4.117294
  H      -9.853289     -5.866909      4.945733
  H      -8.563634     -4.982919      2.246248
  H      -8.432364     -6.599169      2.970123
  H      -7.510256     -5.550939      5.063113
  H      -8.522984     -3.188272      4.096856
  H      -6.830840     -3.000019      3.633232
  H      -6.790339     -3.912823      6.310832
  H      -7.826082     -0.957283      4.317279
  H      -7.631152      1.351834      5.186074
  H      -6.852944      1.795699      7.511306
  H      -5.906484      1.227332      9.593565
  H      -6.424782     -2.480894      8.128581
  H      -0.627895     -4.679307      7.098076
  H      -1.468967     -4.621394      8.665470
  H      -0.312074     -3.345351      8.229194
  H      -2.529142     -2.389377      7.949485
  H      -1.818556     -2.592359      6.352689
  H      -4.179169     -3.036136      6.427929
  H      -3.539853     -5.269142      8.466760
  H      -4.551753     -3.797785      8.635692
  H      -5.210297     -5.596301      6.416960
  H      -7.094593     -7.090920      6.454173
  H      -8.481475     -8.602563      7.825997
  H      -8.275230     -8.635000     10.326596
  H      -7.524628     -7.899547     12.419364
  H      -5.281960     -5.558710     10.077023
  N      -4.605062     -2.342707      4.050164
  H      -3.701413     -1.843358      3.947846
  H      -5.130182     -1.946941      4.842854
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.436104147317
  N      -3.116616     -4.009552      2.243256
  C      -2.539831     -5.183124      1.598108
  C      -2.262024     -6.240096      2.652622
  N      -3.464277     -6.431313      3.495366
  C      -4.534863     -7.171744      2.794706
  C      -5.892955     -6.815834      3.370502
  N      -6.034438     -5.367347      3.562241
  Mo     -4.293512     -4.386718      3.819403
  N      -3.417620     -4.707328      5.575693
  C      -2.603142     -5.912640      5.723202
  C      -3.160245     -7.005750      4.824839
  H      -2.600316     -6.279523      6.765451
  H      -1.544493     -5.718110      5.465158
  H      -4.104683     -7.387100      5.237041
  H      -2.459926     -7.855815      4.731938
  H      -6.641680     -7.207083      2.654551
  H      -6.076629     -7.363230      4.326162
  H      -4.498852     -6.881421      1.733867
  H      -4.359441     -8.265176      2.853209
  H      -1.585008     -4.948129      1.092624
  H      -3.204119     -5.596316      0.808841
  H      -1.453960     -5.893189      3.312759
  H      -1.947654     -7.196385      2.193837
  C      -2.927290     -1.406965     -0.616597
  C      -2.635077     -2.721191      0.110879
  C      -3.528630     -2.909782      1.348255
  C      -5.048387     -3.009903      0.967900
  N      -5.792373     -1.853637      1.406986
  C      -6.588666     -1.025652      0.667955
  C      -6.812084     -1.176064     -0.720271
  C      -7.636847     -0.278996     -1.396891
  C      -8.274425      0.776427     -0.750166
  C      -8.066735      0.924562      0.630994
  S      -8.843559      2.221547      1.573606
  C      -7.239817      0.046590      1.326699
  C      -9.908176     -5.333996      3.858754
  C      -8.555143     -5.477461      3.151591
  C      -7.383619     -5.016499      4.058110
  C      -7.492758     -3.513146      4.332226
  N      -7.169960     -3.193426      5.707779
  C      -7.095724     -1.905710      6.175683
  C      -7.434934     -0.793239      5.368467
  C      -7.312038      0.501424      5.879296
  C      -6.868187      0.742415      7.180910
  C      -6.541169     -0.361973      7.989412
  S      -5.998909     -0.173763      9.673016
  C      -6.655045     -1.665986      7.499273
  C      -1.131258     -3.936966      7.821341
  C      -2.263068     -3.108800      7.221932
  C      -3.544709     -3.836229      6.746565
  C      -4.245295     -4.570929      7.918460
  N      -5.380569     -5.320231      7.392981
  C      -6.099418     -6.213304      8.169642
  C      -7.017519     -7.088378      7.558497
  C      -7.786455     -7.944287      8.334728
  C      -7.667990     -7.980352      9.730389
  C      -6.744220     -7.134252     10.340404
  S      -6.462042     -7.134023     12.093351
  C      -5.966311     -6.255505      9.573940
  H      -2.232151     -1.258971     -1.455707
  H      -2.820990     -0.546790      0.065013
  H      -3.949707     -1.377614     -1.020612
  H      -1.578875     -2.727581      0.430806
  H      -2.763991     -3.568986     -0.587696
  H      -3.434232     -1.986335      1.940390
  H      -5.160074     -3.153524     -0.116644
  H      -5.467702     -3.914136      1.460949
  H      -5.588582     -1.631604      2.403841
  H      -6.354714     -1.993929     -1.269239
  H      -7.785727     -0.409125     -2.468128
  H      -8.920082      1.464081     -1.296917
  H      -9.539302      2.764344      0.556363
  H      -7.086737      0.174451      2.404005
  H     -10.709295     -5.798047      3.267362
  H     -10.189588     -4.283718      4.033795
  H      -9.891363     -5.827287      4.848564
  H      -8.527566     -4.913139      2.196368
  H      -8.431125     -6.542737      2.891794
  H      -7.545703     -5.547226      5.026553
  H      -8.516761     -3.160507      4.114063
  H      -6.829149     -2.982881      3.629619
  H      -6.776813     -3.928490      6.301634
  H      -7.784129     -0.944518      4.346376
  H      -7.566859      1.350773      5.238273
  H      -6.782295      1.762173      7.564730
  H      -5.841935      1.159935      9.640872
  H      -6.396962     -2.519625      8.135548
  H      -0.647900     -4.583448      7.076184
  H      -1.477150     -4.574183      8.644310
  H      -0.357321     -3.268651      8.231503
  H      -2.588093     -2.362794      7.967204
  H      -1.884795     -2.529778      6.367127
  H      -4.223858     -3.026518      6.430120
  H      -3.537375     -5.240691      8.475124
  H      -4.588275     -3.792234      8.641328
  H      -5.212342     -5.609287      6.421389
  H      -7.118651     -7.083187      6.470538
  H      -8.498798     -8.602307      7.842669
  H      -8.270880     -8.660505     10.332157
  H      -7.515541     -7.934892     12.413862
  H      -5.263859     -5.594817     10.076076
  N      -4.587665     -2.326100      4.028268
  H      -3.679546     -1.842482      3.901997
  H      -5.091353     -1.911625      4.824238
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.436349361589
  N      -3.119114     -4.014366      2.241349
  C      -2.539629     -5.194485      1.611178
  C      -2.265812     -6.240394      2.677583
  N      -3.470179     -6.424731      3.518034
  C      -4.538761     -7.171566      2.821089
  C      -5.897078     -6.807840      3.389524
  N      -6.037092     -5.355189      3.560959
  Mo     -4.299988     -4.375480      3.820892
  N      -3.435014     -4.689038      5.584938
  C      -2.613350     -5.887707      5.740928
  C      -3.167731     -6.989556      4.851112
  H      -2.607442     -6.246423      6.786089
  H      -1.556110     -5.690493      5.480650
  H      -4.111585     -7.369301      5.265266
  H      -2.466983     -7.839624      4.764939
  H      -6.644067     -7.209926      2.676990
  H      -6.083780     -7.341372      4.353175
  H      -4.499120     -6.893880      1.757427
  H      -4.366058     -8.264743      2.892383
  H      -1.582885     -4.964042      1.107474
  H      -3.199827     -5.616569      0.823131
  H      -1.460284     -5.885083      3.336645
  H      -1.948574     -7.201329      2.230003
  C      -2.911281     -1.437809     -0.641354
  C      -2.629763     -2.748586      0.096105
  C      -3.523222     -2.920442      1.336045
  C      -5.042274     -3.014775      0.955243
  N      -5.779861     -1.853156      1.391940
  C      -6.592072     -1.036114      0.661466
  C      -6.822325     -1.183803     -0.725148
  C      -7.662426     -0.295564     -1.392933
  C      -8.309624      0.746779     -0.738634
  C      -8.096725      0.891796      0.642041
  S      -8.891718      2.169745      1.596304
  C      -7.253634      0.023624      1.328570
  C      -9.916801     -5.274711      3.761143
  C      -8.546704     -5.421340      3.088567
  C      -7.392985     -4.994640      4.031502
  C      -7.487267     -3.497362      4.327548
  N      -7.142874     -3.196926      5.701449
  C      -7.059004     -1.918832      6.185607
  C      -7.390842     -0.796964      5.393344
  C      -7.258601      0.488052      5.918211
  C      -6.812274      0.710183      7.220253
  C      -6.493543     -0.403376      8.014583
  S      -5.951936     -0.238634      9.698170
  C      -6.617407     -1.698205      7.510215
  C      -1.161780     -3.869541      7.806935
  C      -2.315836     -3.062678      7.228966
  C      -3.580488     -3.816692      6.750488
  C      -4.263428     -4.567978      7.923456
  N      -5.381353     -5.337593      7.401501
  C      -6.100267     -6.228575      8.179643
  C      -7.035277     -7.094985      7.563670
  C      -7.800283     -7.954797      8.339835
  C      -7.663069     -8.002596      9.740080
  C      -6.724296     -7.162035     10.355830
  S      -6.417908     -7.176961     12.113166
  C      -5.949698     -6.279609      9.589410
  H      -2.223036     -1.306268     -1.489011
  H      -2.786721     -0.572572      0.030218
  H      -3.936533     -1.400459     -1.035639
  H      -1.573132     -2.759926      0.413615
  H      -2.767543     -3.600695     -0.594860
  H      -3.421283     -1.991006      1.917916
  H      -5.152581     -3.157865     -0.130478
  H      -5.467347     -3.915822      1.448914
  H      -5.578305     -1.632754      2.389481
  H      -6.359212     -1.992329     -1.279211
  H      -7.817242     -0.421907     -2.462721
  H      -8.968578      1.426798     -1.278392
  H      -9.605998      2.704950      0.588069
  H      -7.098370      0.148260      2.405550
  H     -10.705293     -5.723803      3.144284
  H     -10.196751     -4.226451      3.941289
  H      -9.928462     -5.779285      4.743221
  H      -8.488355     -4.840916      2.146923
  H      -8.426951     -6.480585      2.812051
  H      -7.582008     -5.539247      4.985789
  H      -8.510677     -3.133202      4.128843
  H      -6.828642     -2.965697      3.621430
  H      -6.762312     -3.943282      6.286412
  H      -7.741427     -0.934154      4.371761
  H      -7.507096      1.344449      5.287932
  H      -6.718551      1.722614      7.615141
  H      -5.768530      1.090224      9.676086
  H      -6.369009     -2.558462      8.136960
  H      -0.665594     -4.484988      7.044258
  H      -1.486988     -4.533296      8.616395
  H      -0.405907     -3.189609      8.230431
  H      -2.656042     -2.338494      7.989190
  H      -1.957834     -2.461172      6.382225
  H      -4.275568     -3.020798      6.435621
  H      -3.536062     -5.220322      8.472410
  H      -4.621574     -3.803223      8.651410
  H      -5.217280     -5.622057      6.427225
  H      -7.155435     -7.078001      6.471226
  H      -8.527217     -8.606391      7.843023
  H      -8.263416     -8.686899     10.340006
  H      -7.482725     -7.966140     12.435121
  H      -5.234341     -5.624588     10.095951
  N      -4.568665     -2.311824      4.011725
  H      -3.654443     -1.843436      3.863244
  H      -5.042151     -1.876250      4.811535
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.436787077706
  N      -3.121776     -4.017928      2.238097
  C      -2.538080     -5.204081      1.622605
  C      -2.266217     -6.238553      2.701278
  N      -3.472162     -6.417214      3.539865
  C      -4.537804     -7.172785      2.847286
  C      -5.896773     -6.803485      3.409057
  N      -6.037854     -5.346081      3.558986
  Mo     -4.305566     -4.364215      3.821065
  N      -3.450592     -4.667081      5.593207
  C      -2.619613     -5.858087      5.758870
  C      -3.169530     -6.970296      4.877749
  H      -2.610142     -6.208404      6.807149
  H      -1.563950     -5.656517      5.496835
  H      -4.112124     -7.349406      5.294473
  H      -2.466848     -7.819782      4.799208
  H      -6.642197     -7.218305      2.700757
  H      -6.083775     -7.322955      4.381389
  H      -4.496052     -6.907807      1.780699
  H      -4.365342     -8.265452      2.931196
  H      -1.579923     -4.977067      1.120513
  H      -3.194057     -5.636052      0.835690
  H      -1.463518     -5.873731      3.359214
  H      -1.945054     -7.204072      2.264970
  C      -2.902810     -1.470824     -0.669513
  C      -2.627669     -2.776507      0.079303
  C      -3.519848     -2.931385      1.322028
  C      -5.037854     -3.021486      0.941994
  N      -5.769793     -1.855785      1.376756
  C      -6.597654     -1.048461      0.654152
  C      -6.835663     -1.193731     -0.730926
  C      -7.690789     -0.313285     -1.389984
  C      -8.346339      0.717482     -0.728182
  C      -8.126992      0.859714      0.651936
  S      -8.934510      2.120942      1.616088
  C      -7.267940      0.000322      1.329263
  C      -9.921831     -5.229719      3.676139
  C      -8.536803     -5.376629      3.033441
  C      -7.399786     -4.977766      4.006968
  C      -7.482527     -3.485335      4.323234
  N      -7.119313     -3.204412      5.697405
  C      -7.021181     -1.933362      6.200028
  C      -7.340391     -0.794691      5.420757
  C      -7.192776      0.482933      5.963298
  C      -6.743337      0.680780      7.271336
  C      -6.437645     -0.449244      8.052619
  S      -5.894305     -0.315470      9.741846
  C      -6.576758     -1.736621      7.529628
  C      -1.185659     -3.799466      7.789598
  C      -2.367967     -3.008066      7.235407
  C      -3.617118     -3.792524      6.753913
  C      -4.284606     -4.561067      7.926148
  N      -5.386394     -5.350501      7.406642
  C      -6.105246     -6.240400      8.185419
  C      -7.049747     -7.099371      7.571411
  C      -7.816065     -7.962134      8.343756
  C      -7.673087     -8.019396      9.737193
  C      -6.725894     -7.183598     10.351516
  S      -6.412165     -7.211108     12.098336
  C      -5.948935     -6.298738      9.589452
  H      -2.222868     -1.355144     -1.525578
  H      -2.762784     -0.599651     -0.009110
  H      -3.930302     -1.428091     -1.053548
  H      -1.570970     -2.790640      0.394123
  H      -2.772179     -3.634033     -0.603116
  H      -3.412500     -1.995695      1.892983
  H      -5.147614     -3.165363     -0.143875
  H      -5.467209     -3.918952      1.437115
  H      -5.568842     -1.636679      2.373481
  H      -6.366677     -1.993937     -1.290573
  H      -7.852039     -0.436131     -2.458494
  H      -9.017607      1.390790     -1.261274
  H      -9.670331      2.648057      0.616671
  H      -7.108227      0.122285      2.405154
  H     -10.698488     -5.666796      3.038315
  H     -10.201327     -4.184320      3.860753
  H      -9.957899     -5.743845      4.650602
  H      -8.452239     -4.783175      2.104249
  H      -8.419185     -6.429597      2.742962
  H      -7.612221     -5.533951      4.949451
  H      -8.505774     -3.111166      4.141674
  H      -6.828514     -2.950123      3.614188
  H      -6.751989     -3.964585      6.277163
  H      -7.693368     -0.913501      4.395642
  H      -7.431545      1.352166      5.342970
  H      -6.637607      1.687314      7.680478
  H      -5.670066      1.014918      9.728552
  H      -6.341364     -2.609022      8.147115
  H      -0.666120     -4.387638      7.005750
  H      -1.496617     -4.498069      8.586424
  H      -0.447125     -3.100171      8.227566
  H      -2.729767     -2.304093      8.013338
  H      -2.026652     -2.377310      6.395705
  H      -4.330770     -3.010104      6.439509
  H      -3.540324     -5.196178      8.467776
  H      -4.657685     -3.809982      8.657008
  H      -5.223829     -5.630489      6.431102
  H      -7.178797     -7.072702      6.483023
  H      -8.551950     -8.608359      7.847854
  H      -8.275918     -8.706665     10.332029
  H      -7.479590     -7.988325     12.427890
  H      -5.227204     -5.648754     10.093700
  N      -4.556490     -2.297949      3.993992
  H      -3.637027     -1.849033      3.839780
  H      -4.996557     -1.842167      4.798460
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.437425523950
  N      -3.126651     -4.018302      2.241086
  C      -2.540048     -5.208643      1.638844
  C      -2.274006     -6.233974      2.726556
  N      -3.483232     -6.406894      3.561081
  C      -4.546478     -7.167006      2.869489
  C      -5.906072     -6.792095      3.424109
  N      -6.044360     -5.333405      3.559856
  Mo     -4.316587     -4.350917      3.825251
  N      -3.472359     -4.649633      5.604052
  C      -2.634104     -5.833679      5.775555
  C      -3.181079     -6.952513      4.901291
  H      -2.621656     -6.178234      6.825047
  H      -1.579835     -5.628905      5.512059
  H      -4.122804     -7.330955      5.320212
  H      -2.477672     -7.801554      4.827854
  H      -6.650785     -7.213688      2.720305
  H      -6.094763     -7.300523      4.400476
  H      -4.501034     -6.909581      1.802733
  H      -4.376243     -8.258062      2.960722
  H      -1.579297     -4.985415      1.140597
  H      -3.191066     -5.646790      0.851526
  H      -1.474475     -5.862724      3.384511
  H      -1.950033     -7.202479      2.300021
  C      -2.881175     -1.494763     -0.685084
  C      -2.621212     -2.799175      0.072096
  C      -3.516202     -2.937558      1.314781
  C      -5.033726     -3.022780      0.933939
  N      -5.762100     -1.852784      1.364965
  C      -6.606837     -1.058257      0.645612
  C      -6.852189     -1.210136     -0.738841
  C      -7.722180     -0.340282     -1.396696
  C      -8.385500      0.685203     -0.734012
  C      -8.158545      0.833582      0.645409
  S      -8.971804      2.086240      1.607363
  C      -7.284473     -0.014530      1.321643
  C      -9.923334     -5.186104      3.581748
  C      -8.521380     -5.328453      2.976743
  C      -7.410429     -4.958606      3.984714
  C      -7.485325     -3.473764      4.324662
  N      -7.102368     -3.213476      5.697410
  C      -6.986987     -1.950314      6.215469
  C      -7.296157     -0.796894      5.450415
  C      -7.129558      0.472779      6.007103
  C      -6.669526      0.648090      7.315187
  C      -6.374781     -0.496230      8.082389
  S      -5.820435     -0.390933      9.770073
  C      -6.534754     -1.776018      7.545972
  C      -1.218443     -3.739929      7.774030
  C      -2.422864     -2.970315      7.241146
  C      -3.655579     -3.775581      6.760433
  C      -4.307914     -4.554753      7.930740
  N      -5.396077     -5.352603      7.413632
  C      -6.113716     -6.244735      8.190291
  C      -7.053377     -7.100721      7.576799
  C      -7.807474     -7.972892      8.350750
  C      -7.656350     -8.041576      9.745382
  C      -6.718231     -7.205092     10.358378
  S      -6.391840     -7.247318     12.109608
  C      -5.955199     -6.310344      9.593665
  H      -2.206165     -1.396540     -1.547543
  H      -2.721408     -0.621613     -0.032830
  H      -3.911348     -1.438389     -1.062488
  H      -1.564425     -2.822723      0.388016
  H      -2.774516     -3.658444     -0.604620
  H      -3.402823     -1.996705      1.874797
  H      -5.143544     -3.167383     -0.151463
  H      -5.466958     -3.917334      1.431469
  H      -5.564584     -1.631782      2.360536
  H      -6.375081     -2.006551     -1.299711
  H      -7.889460     -0.466615     -2.464864
  H      -9.067389      1.349983     -1.267230
  H      -9.729633      2.598569      0.612952
  H      -7.118683      0.111898      2.395894
  H     -10.682319     -5.612070      2.915221
  H     -10.203866     -4.142683      3.772446
  H      -9.989706     -5.713130      4.547356
  H      -8.406876     -4.719878      2.064214
  H      -8.400611     -6.373336      2.667296
  H      -7.646780     -5.526978      4.911974
  H      -8.507365     -3.093578      4.162219
  H      -6.837607     -2.932223      3.614206
  H      -6.747587     -3.986702      6.272112
  H      -7.656677     -0.898900      4.426026
  H      -7.361094      1.352936      5.398238
  H      -6.548298      1.648534      7.735428
  H      -5.553542      0.937844      9.761441
  H      -6.311961     -2.658724      8.154266
  H      -0.700322     -4.298582      6.977664
  H      -1.500159     -4.455412      8.562642
  H      -0.492290     -3.037725      8.214661
  H      -2.792262     -2.287955      8.030981
  H      -2.105514     -2.323186      6.406922
  H      -4.381809     -3.007760      6.447604
  H      -3.553215     -5.176020      8.459452
  H      -4.687196     -3.821366      8.668821
  H      -5.236482     -5.627960      6.437021
  H      -7.189663     -7.061206      6.489682
  H      -8.538129     -8.617077      7.858153
  H      -8.247614     -8.737205     10.341492
  H      -7.439260     -8.028849     12.443550
  H      -5.238280     -5.660849     10.096021
  N      -4.547022     -2.286334      3.987691
  H      -3.627102     -1.846896      3.813476
  H      -4.971194     -1.821226      4.795203
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.437517237685
  N      -3.128321     -4.025318      2.238606
  C      -2.544883     -5.213105      1.635106
  C      -2.281361     -6.239532      2.719713
  N      -3.488514     -6.410258      3.555946
  C      -4.557286     -7.162513      2.865512
  C      -5.912617     -6.786379      3.427259
  N      -6.042808     -5.330515      3.564719
  Mo     -4.315408     -4.355396      3.826567
  N      -3.466567     -4.665306      5.598769
  C      -2.625432     -5.846363      5.761030
  C      -3.181005     -6.961045      4.889944
  H      -2.605051     -6.194106      6.808291
  H      -1.573169     -5.640081      5.490127
  H      -4.120761     -7.336829      5.315628
  H      -2.482621     -7.812184      4.809894
  H      -6.664155     -7.203839      2.732487
  H      -6.095220     -7.293412      4.401495
  H      -4.516193     -6.896825      1.803867
  H      -4.391948     -8.251676      2.947110
  H      -1.584332     -4.990246      1.137249
  H      -3.196320     -5.647849      0.848187
  H      -1.479516     -5.871077      3.374625
  H      -1.961685     -7.206874      2.291858
  C      -2.858649     -1.500131     -0.676300
  C      -2.609504     -2.806183      0.079418
  C      -3.509557     -2.940257      1.316392
  C      -5.025915     -3.015571      0.932439
  N      -5.745842     -1.841009      1.368329
  C      -6.598018     -1.046231      0.653763
  C      -6.840640     -1.195556     -0.732398
  C      -7.722145     -0.328027     -1.384709
  C      -8.400801      0.692625     -0.713535
  C      -8.169847      0.839346      0.663673
  S      -8.982402      2.084704      1.624420
  C      -7.284630     -0.006213      1.334749
  C      -9.909230     -5.183144      3.553575
  C      -8.500266     -5.312141      2.964020
  C      -7.403555     -4.952642      3.989805
  C      -7.485235     -3.470460      4.340252
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  C      -7.335612     -0.812714      5.461623
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  C      -6.731713      0.649208      7.305022
  C      -6.423335     -0.475834      8.075433
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  C      -6.565820     -1.755217      7.551734
  C      -1.186881     -3.770391      7.729742
  C      -2.414661     -2.993736      7.225663
  C      -3.646033     -3.800503      6.758054
  C      -4.285943     -4.588828      7.928171
  N      -5.379698     -5.361311      7.418153
  C      -6.107577     -6.243254      8.196600
  C      -7.043643     -7.111354      7.595579
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  C      -7.656588     -8.018427      9.767493
  C      -6.725380     -7.167304     10.366333
  S      -6.403129     -7.178323     12.118904
  C      -5.959336     -6.283278      9.592584
  H      -2.178238     -1.407591     -1.536681
  H      -2.695162     -0.631077     -0.021106
  H      -3.889332     -1.433737     -1.058638
  H      -1.554672     -2.838579      0.400546
  H      -2.763539     -3.661985     -0.598040
  H      -3.391238     -2.000384      1.873433
  H      -5.135001     -3.151575     -0.152468
  H      -5.466189     -3.910854      1.426515
  H      -5.551850     -1.628619      2.363157
  H      -6.345914     -1.988482     -1.302228
  H      -7.885406     -0.452576     -2.456259
  H      -9.088739      1.355506     -1.243909
  H      -9.744072      2.596005      0.630364
  H      -7.116167      0.119586      2.407858
  H     -10.661637     -5.603235      2.864090
  H     -10.188083     -4.135459      3.755991
  H      -9.987933     -5.728452      4.514764
  H      -8.376788     -4.685292      2.059886
  H      -8.372922     -6.356497      2.634255
  H      -7.643830     -5.528075      4.909689
  H      -8.508713     -3.100348      4.181621
  H      -6.841565     -2.917852      3.631240
  H      -6.749849     -3.977546      6.286681
  H      -7.693978     -0.929648      4.445103
  H      -7.434041      1.319385      5.397326
  H      -6.623906      1.649099      7.715366
  H      -5.621634      0.973931      9.729951
  H      -6.335118     -2.621523      8.164144
  H      -0.670225     -4.314875      6.916982
  H      -1.451151     -4.506460      8.519874
  H      -0.460788     -3.067489      8.161647
  H      -2.784510     -2.325285      8.031520
  H      -2.114128     -2.326979      6.387388
  H      -4.379380     -3.036517      6.457511
  H      -3.535541     -5.220625      8.431131
  H      -4.645497     -3.875113      8.684968
  H      -5.234664     -5.636819      6.440596
  H      -7.171108     -7.087796      6.517492
  H      -8.523113     -8.627238      7.902960
  H      -8.247935     -8.706661     10.371316
  H      -7.451251     -7.953509     12.466011
  H      -5.243544     -5.621866     10.084270
  N      -4.523266     -2.298377      4.009391
  H      -3.604780     -1.857601      3.828470
  H      -4.941900     -1.842671      4.827746
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.436487123377
  N      -3.133932     -4.035091      2.230531
  C      -2.551780     -5.221354      1.624255
  C      -2.285467     -6.249561      2.706596
  N      -3.489259     -6.420256      3.546489
  C      -4.561576     -7.168487      2.857956
  C      -5.914432     -6.791471      3.424719
  N      -6.040416     -5.339072      3.566863
  Mo     -4.314925     -4.365608      3.823327
  N      -3.457062     -4.679808      5.590469
  C      -2.613777     -5.859003      5.746085
  C      -3.175394     -6.973049      4.878110
  H      -2.587232     -6.208566      6.792360
  H      -1.563083     -5.651605      5.469676
  H      -4.112924     -7.347064      5.309880
  H      -2.479127     -7.825400      4.793475
  H      -6.670991     -7.202270      2.734877
  H      -6.092409     -7.300317      4.395205
  H      -4.523852     -6.898124      1.797905
  H      -4.397241     -8.257209      2.934478
  H      -1.592770     -4.997602      1.124519
  H      -3.204580     -5.654904      0.838074
  H      -1.481096     -5.882959      3.358794
  H      -1.968317     -7.216109      2.276274
  C      -2.859195     -1.503228     -0.673387
  C      -2.611370     -2.810610      0.077350
  C      -3.514075     -2.947662      1.311661
  C      -5.028600     -3.020398      0.927272
  N      -5.745405     -1.846712      1.365817
  C      -6.593715     -1.043308      0.655175
  C      -6.830303     -1.183116     -0.733239
  C      -7.710089     -0.309544     -1.379260
  C      -8.395312      0.707095     -0.697308
  C      -8.163256      0.845281      0.677951
  S      -8.964780      2.086743      1.640838
  C      -7.278411     -0.005730      1.341693
  C      -9.911877     -5.198003      3.526883
  C      -8.497874     -5.317189      2.946642
  C      -7.400911     -4.958460      3.990046
  C      -7.483781     -3.470936      4.341802
  N      -7.119467     -3.208377      5.721561
  C      -7.036777     -1.939748      6.242694
  C      -7.366739     -0.803111      5.469009
  C      -7.233464      0.470687      6.020043
  C      -6.787211      0.668186      7.330842
  C      -6.479342     -0.458686      8.108996
  S      -5.943962     -0.327050      9.800181
  C      -6.610624     -1.743499      7.580840
  C      -1.154885     -3.779456      7.723846
  C      -2.383826     -3.014673      7.203064
  C      -3.624092     -3.817117      6.749645
  C      -4.259633     -4.600732      7.923432
  N      -5.364274     -5.361868      7.419416
  C      -6.096836     -6.236444      8.200297
  C      -7.029689     -7.124616      7.603138
  C      -7.788355     -7.979236      8.389178
  C      -7.651656     -7.994837      9.774877
  C      -6.725527     -7.122011     10.369282
  S      -6.418197     -7.091267     12.114638
  C      -5.955471     -6.248814      9.592787
  H      -2.172727     -1.408414     -1.531494
  H      -2.700240     -0.637501     -0.010591
  H      -3.890393     -1.435248     -1.061958
  H      -1.557742     -2.844922      0.402061
  H      -2.761851     -3.663963     -0.604334
  H      -3.396328     -2.008713      1.869194
  H      -5.136177     -3.154222     -0.154641
  H      -5.471047     -3.914945      1.420588
  H      -5.557421     -1.644177      2.358544
  H      -6.325633     -1.972541     -1.313221
  H      -7.864092     -0.425749     -2.457041
  H      -9.079431      1.374842     -1.223487
  H      -9.722522      2.607448      0.650041
  H      -7.108926      0.113727      2.413851
  H     -10.668842     -5.611430      2.816033
  H     -10.178619     -4.143200      3.739818
  H      -9.999815     -5.764207      4.490290
  H      -8.368362     -4.673624      2.039549
  H      -8.372882     -6.366851      2.605690
  H      -7.644655     -5.540863      4.914454
  H      -8.505815     -3.102195      4.167826
  H      -6.833820     -2.912925      3.643055
  H      -6.765101     -3.976167      6.302038
  H      -7.719540     -0.923011      4.443256
  H      -7.481912      1.333961      5.405530
  H      -6.688071      1.672043      7.744820
  H      -5.689051      1.001994      9.773667
  H      -6.383458     -2.611288      8.200568
  H      -0.667760     -4.339057      6.938553
  H      -1.403426     -4.481144      8.526244
  H      -0.415140     -3.085538      8.128067
  H      -2.734500     -2.334001      7.987577
  H      -2.090898     -2.371816      6.355648
  H      -4.356348     -3.052652      6.451586
  H      -3.512496     -5.238793      8.421418
  H      -4.602374     -3.886816      8.681347
  H      -5.228256     -5.637234      6.442711
  H      -7.152217     -7.125613      6.523987
  H      -8.508992     -8.651275      7.914066
  H      -8.244777     -8.678234     10.377219
  H      -7.469522     -7.847789     12.483115
  H      -5.240361     -5.572585     10.078726
  N      -4.513689     -2.313874      4.021247
  H      -3.613561     -1.885569      3.877002
  H      -4.901087     -1.867650      4.856302
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.437234332715
  N      -3.142823     -4.037911      2.229519
  C      -2.569882     -5.222072      1.611641
  C      -2.299687     -6.258440      2.684775
  N      -3.499007     -6.429866      3.532611
  C      -4.576744     -7.174892      2.847134
  C      -5.927249     -6.797415      3.423134
  N      -6.047856     -5.349311      3.580666
  Mo     -4.318792     -4.376591      3.825941
  N      -3.446261     -4.692122      5.585021
  C      -2.603610     -5.872172      5.729594
  C      -3.172661     -6.985273      4.862983
  H      -2.569291     -6.226172      6.773488
  H      -1.555087     -5.664150      5.446615
  H      -4.106386     -7.358625      5.304385
  H      -2.477200     -7.838191      4.771037
  H      -6.689167     -7.197371      2.737180
  H      -6.100593     -7.314213      4.387914
  H      -4.544724     -6.894323      1.788817
  H      -4.412159     -8.263850      2.913700
  H      -1.613188     -4.998977      1.106642
  H      -3.229941     -5.647378      0.827115
  H      -1.490008     -5.898072      3.333445
  H      -1.988992     -7.223220      2.246544
  C      -2.861899     -1.481983     -0.656370
  C      -2.624346     -2.799442      0.082190
  C      -3.528390     -2.946715      1.317919
  C      -5.045828     -3.023677      0.941664
  N      -5.764566     -1.851903      1.383940
  C      -6.590612     -1.034995      0.670304
  C      -6.833517     -1.176553     -0.716478
  C      -7.677965     -0.287585     -1.372511
  C      -8.328621      0.745654     -0.696373
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  H      -2.171758     -1.381746     -1.511659
  H      -2.698705     -0.626254      0.016174
  H      -3.892940     -1.401600     -1.048024
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  H      -2.779375     -3.643616     -0.608850
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  H      -7.832720     -0.404840     -2.452835
  H      -8.987064      1.426140     -1.228592
  H      -9.581530      2.680412      0.638685
  H      -7.053924      0.139493      2.412891
  H     -10.660184     -5.663403      2.930183
  H     -10.186552     -4.185185      3.790396
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  H      -8.403605     -4.736733      2.086401
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  H      -7.625882     -5.529024      4.952439
  H      -8.525468     -3.124406      4.150424
  H      -6.850060     -2.921855      3.646038
  H      -6.786426     -3.943225      6.301665
  H      -7.773641     -0.929723      4.411358
  H      -7.553556      1.340723      5.335435
  H      -6.760342      1.714966      7.661756
  H      -5.763928      1.077221      9.706120
  H      -6.428956     -2.558958      8.187223
  H      -0.634865     -4.398297      6.965947
  H      -1.407047     -4.506883      8.544170
  H      -0.381461     -3.114232      8.150699
  H      -2.689266     -2.343173      7.975117
  H      -2.037173     -2.413492      6.355333
  H      -4.317576     -3.057215      6.446100
  H      -3.508174     -5.236566      8.421763
  H      -4.572183     -3.868402      8.670809
  H      -5.228619     -5.618575      6.441571
  H      -7.087693     -7.152159      6.496926
  H      -8.414330     -8.706586      7.889152
  H      -8.181634     -8.720857     10.373790
  H      -7.481172     -7.888182     12.455212
  H      -5.291770     -5.551070     10.081362
  N      -4.537744     -2.330830      4.049122
  H      -3.659147     -1.872614      3.910479
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104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.435639674737
  N      -3.133103     -4.040411      2.222491
  C      -2.569438     -5.226141      1.596187
  C      -2.293921     -6.266844      2.665247
  N      -3.489026     -6.437549      3.520672
  C      -4.569723     -7.184206      2.841150
  C      -5.916612     -6.806156      3.427443
  N      -6.036538     -5.357073      3.587235
  Mo     -4.302929     -4.383734      3.822711
  N      -3.423362     -4.695227      5.579272
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  C      -3.156616     -6.991416      4.853282
  H      -2.551335     -6.233552      6.765550
  H      -1.538138     -5.673914      5.438981
  H      -4.089693     -7.363162      5.298071
  H      -2.460567     -7.845797      4.759831
  H      -6.682460     -7.205384      2.745693
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  H      -4.544730     -6.903000      1.780074
  H      -4.402790     -8.275290      2.907288
  H      -1.616046     -5.005470      1.083871
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  H      -1.479748     -5.909583      3.310536
  H      -1.988181     -7.232180      2.222453
  C      -2.878695     -1.472886     -0.658687
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  C      -3.526446     -2.947058      1.316828
  C      -5.047358     -3.024101      0.954525
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  C      -7.392725     -4.976330      4.029366
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  H      -2.205678     -1.367905     -1.520099
  H      -2.704592     -0.620127      0.010529
  H      -3.909395     -1.390228     -1.032222
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  H      -2.800702     -3.635952     -0.619259
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  H      -5.183912     -3.164638     -0.126471
  H      -5.466937     -3.920274      1.456903
  H      -5.555018     -1.649408      2.392115
  H      -6.406150     -1.978887     -1.238212
  H      -7.849596     -0.394685     -2.413353
  H      -8.950911      1.452041     -1.201386
  H      -9.541576      2.710496      0.678919
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  H     -10.644313     -5.720145      3.007484
  H     -10.181317     -4.232881      3.827827
  H      -9.938741     -5.780331      4.622030
  H      -8.410556     -4.809855      2.125513
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  H      -6.792512     -3.924224      6.293827
  H      -7.806084     -0.929141      4.385083
  H      -7.595576      1.353916      5.286478
  H      -6.807820      1.742134      7.609287
  H      -5.730233      1.124812      9.625513
  H      -6.459301     -2.538696      8.171817
  H      -0.643208     -4.436932      7.004013
  H      -1.433917     -4.514164      8.574960
  H      -0.376928     -3.148962      8.194748
  H      -2.650354     -2.349297      7.982857
  H      -1.987178     -2.451104      6.375766
  H      -4.277634     -3.055465      6.440604
  H      -3.506390     -5.217458      8.422307
  H      -4.559402     -3.844109      8.645702
  H      -5.223201     -5.610649      6.429366
  H      -7.052315     -7.146088      6.504779
  H      -8.426982     -8.691887      7.863621
  H      -8.245403     -8.703641     10.317987
  H      -7.483780     -7.894135     12.423419
  H      -5.284785     -5.542495     10.078209
  N      -4.547818     -2.337676      4.052290
  H      -3.643577     -1.839825      3.883624
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104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.437032879051
  N      -3.131941     -4.038856      2.228446
  C      -2.570624     -5.231935      1.612794
  C      -2.299855     -6.264068      2.691535
  N      -3.497412     -6.426655      3.546010
  C      -4.576303     -7.180365      2.872530
  C      -5.923528     -6.795105      3.453131
  N      -6.041701     -5.340402      3.591605
  Mo     -4.307873     -4.367017      3.828197
  N      -3.439686     -4.668972      5.593275
  C      -2.601250     -5.851449      5.746656
  C      -3.168286     -6.969648      4.884242
  H      -2.569108     -6.199183      6.793011
  H      -1.553248     -5.648034      5.463609
  H      -4.102288     -7.339694      5.329644
  H      -2.470948     -7.824209      4.798688
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  H      -4.409589     -8.272973      2.953105
  H      -1.615109     -5.018284      1.099926
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  H      -1.486907     -5.902241      3.336181
  H      -1.993528     -7.234110      2.257730
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  C      -3.518071     -2.950387      1.312240
  C      -5.039980     -3.023467      0.947812
  N      -5.754342     -1.850587      1.394748
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  C      -7.403570     -4.951371      4.015259
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  H      -2.194221     -1.402638     -1.543737
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  H      -6.410947     -1.997910     -1.251733
  H      -7.881420     -0.433737     -2.431463
  H      -9.002237      1.409762     -1.226951
  H      -9.609247      2.673454      0.652708
  H      -7.035623      0.147481      2.419223
  H     -10.646591     -5.663284      2.947890
  H     -10.193308     -4.181177      3.782239
  H      -9.967164     -5.735545      4.574087
  H      -8.391914     -4.764228      2.109650
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  H      -7.630368     -5.499355      4.952036
  H      -8.540772     -3.120410      4.151211
  H      -6.866256     -2.914951      3.626368
  H      -6.778926     -3.925868      6.273142
  H      -7.759597     -0.901321      4.395804
  H      -7.516478      1.371964      5.320565
  H      -6.714379      1.724908      7.646938
  H      -5.682079      1.069430      9.676954
  H      -6.410532     -2.567505      8.156648
  H      -0.674640     -4.378265      6.968400
  H      -1.462589     -4.509872      8.558904
  H      -0.431391     -3.117766      8.197305
  H      -2.709236     -2.331736      8.022597
  H      -2.042850     -2.391842      6.397990
  H      -4.315291     -3.035382      6.452021
  H      -3.514673     -5.194441      8.444070
  H      -4.602325     -3.821140      8.666644
  H      -5.228317     -5.608022      6.437262
  H      -7.058913     -7.125209      6.497058
  H      -8.406609     -8.704631      7.835006
  H      -8.208167     -8.771448     10.288783
  H      -7.458000     -7.993437     12.414575
  H      -5.276403     -5.594314     10.101323
  N      -4.546240     -2.313503      4.031461
  H      -3.646549     -1.839155      3.881030
  H      -4.992000     -1.892213      4.841120
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.438675777107
  N      -3.127480     -4.046393      2.227889
  C      -2.568012     -5.246835      1.624446
  C      -2.299381     -6.268474      2.714771
  N      -3.497625     -6.422270      3.570025
  C      -4.575155     -7.184119      2.904142
  C      -5.921036     -6.791010      3.480329
  N      -6.040135     -5.329129      3.591812
  Mo     -4.306874     -4.356941      3.829406
  N      -3.451255     -4.647765      5.603114
  C      -2.608282     -5.826334      5.768249
  C      -3.170745     -6.953037      4.913707
  H      -2.575826     -6.165254      6.818103
  H      -1.560835     -5.622017      5.484565
  H      -4.105138     -7.320965      5.360049
  H      -2.472122     -7.807806      4.836725
  H      -6.687430     -7.217852      2.806974
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  H      -4.546385     -6.930323      1.833338
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  H      -1.612097     -5.039608      1.109928
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  H      -1.486891     -5.900028      3.356725
  H      -1.993001     -7.243976      2.291309
  C      -2.855528     -1.527692     -0.696830
  C      -2.616649     -2.838348      0.056164
  C      -3.505639     -2.961666      1.303916
  C      -5.027076     -3.026330      0.937153
  N      -5.733838     -1.848322      1.384575
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  H      -2.199567     -1.443917     -1.568582
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  H      -6.399049     -1.998869     -1.261202
  H      -7.920871     -0.452983     -2.416813
  H      -9.071366      1.370632     -1.203526
  H      -9.696449      2.618553      0.682784
  H      -7.063198      0.125815      2.431156
  H     -10.656731     -5.601008      2.827424
  H     -10.200252     -4.127889      3.699700
  H     -10.009979     -5.705414      4.481010
  H      -8.362675     -4.693755      2.059014
  H      -8.354885     -6.338623      2.653052
  H      -7.661160     -5.497330      4.920487
  H      -8.529100     -3.088738      4.167431
  H      -6.856914     -2.896628      3.621168
  H      -6.757725     -3.941865      6.262981
  H      -7.704586     -0.890456      4.413692
  H      -7.447700      1.369163      5.361705
  H      -6.643822      1.693519      7.691778
  H      -5.610246      1.016033      9.705544
  H      -6.358848     -2.595425      8.148154
  H      -0.698308     -4.289466      6.940287
  H      -1.472503     -4.468313      8.539999
  H      -0.474623     -3.050442      8.191549
  H      -2.775053     -2.299410      8.048438
  H      -2.106547     -2.319200      6.412416
  H      -4.369171     -3.024750      6.458928
  H      -3.523596     -5.181728      8.444851
  H      -4.639432     -3.827689      8.679111
  H      -5.235191     -5.617898      6.441893
  H      -7.106863     -7.106336      6.481093
  H      -8.444204     -8.690765      7.823179
  H      -8.202981     -8.791205     10.295009
  H      -7.445166     -8.047808     12.405674
  H      -5.260888     -5.640083     10.103481
  N      -4.531331     -2.293129      4.006632
  H      -3.612840     -1.835709      3.843006
  H      -4.975238     -1.854034      4.813755
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.439418531420
  N      -3.135687     -4.048703      2.227692
  C      -2.569265     -5.248870      1.632486
  C      -2.299911     -6.262621      2.728633
  N      -3.500393     -6.416649      3.579701
  C      -4.573838     -7.183750      2.913039
  C      -5.920778     -6.794220      3.484013
  N      -6.045416     -5.332089      3.583065
  Mo     -4.318181     -4.353162      3.825727
  N      -3.470099     -4.637880      5.604526
  C      -2.616992     -5.808567      5.772790
  C      -3.174239     -6.941347      4.924459
  H      -2.579595     -6.143855      6.823472
  H      -1.570849     -5.598024      5.486495
  H      -4.107339     -7.310365      5.371515
  H      -2.473361     -7.793398      4.851075
  H      -6.686047     -7.231390      2.814147
  H      -6.083564     -7.274624      4.478483
  H      -4.544140     -6.932618      1.843845
  H      -4.404980     -8.274239      3.010761
  H      -1.612047     -5.040240      1.121097
  H      -3.231414     -5.690638      0.856466
  H      -1.490844     -5.887184      3.371384
  H      -1.987970     -7.238908      2.311837
  C      -2.848372     -1.541200     -0.701003
  C      -2.608096     -2.846726      0.057459
  C      -3.506748     -2.967534      1.298721
  C      -5.025344     -3.031891      0.920030
  N      -5.733291     -1.853591      1.365199
  C      -6.596742     -1.058575      0.672128
  C      -6.863524     -1.199348     -0.708399
  C      -7.748872     -0.325933     -1.339794
  C      -8.407625      0.689973     -0.653819
  C      -8.160026      0.826142      0.722497
  S      -8.963883      2.060844      1.712891
  C      -7.271620     -0.025094      1.373929
  C      -9.919569     -5.148240      3.436350
  C      -8.490948     -5.277379      2.898058
  C      -7.419032     -4.934274      3.965657
  C      -7.495225     -3.453750      4.323439
  N      -7.099309     -3.203192      5.693980
  C      -6.990804     -1.943578      6.214792
  C      -7.306462     -0.793404      5.452338
  C      -7.148332      0.473864      6.009860
  C      -6.688081      0.649179      7.316522
  C      -6.386244     -0.491040      8.078948
  S      -5.826821     -0.387710      9.760335
  C      -6.543275     -1.768441      7.541928
  C      -1.214367     -3.677313      7.733510
  C      -2.452784     -2.931668      7.234722
  C      -3.669309     -3.770956      6.766698
  C      -4.292627     -4.570771      7.934216
  N      -5.391702     -5.356413      7.426001
  C      -6.098124     -6.257416      8.198443
  C      -7.014379     -7.133969      7.584063
  C      -7.763115     -8.013425      8.355816
  C      -7.623857     -8.065436      9.749703
  C      -6.714171     -7.202847     10.361818
  S      -6.402579     -7.217791     12.124105
  C      -5.959754     -6.302386      9.597203
  H      -2.180781     -1.459993     -1.569552
  H      -2.665802     -0.671091     -0.051034
  H      -3.881013     -1.463142     -1.070377
  H      -1.553344     -2.887938      0.378746
  H      -2.771102     -3.704757     -0.618485
  H      -3.381750     -2.023526      1.850355
  H      -5.151826     -3.168018     -0.165432
  H      -5.461166     -3.924389      1.420322
  H      -5.550197     -1.656253      2.365129
  H      -6.385250     -1.986640     -1.286832
  H      -7.934510     -0.442002     -2.405390
  H      -9.099437      1.358478     -1.168883
  H      -9.711748      2.585133      0.724593
  H      -7.084341      0.092854      2.441787
  H     -10.642431     -5.568272      2.735401
  H     -10.209757     -4.109845      3.621571
  H     -10.027946     -5.683860      4.387094
  H      -8.339033     -4.642742      2.003372
  H      -8.352432     -6.317659      2.564525
  H      -7.694675     -5.514896      4.882262
  H      -8.522287     -3.082844      4.171128
  H      -6.855684     -2.899872      3.616776
  H      -6.758422     -3.983726      6.261345
  H      -7.666178     -0.896921      4.429183
  H      -7.388894      1.351308      5.402998
  H      -6.571191      1.648096      7.736915
  H      -5.592498      0.935581      9.770922
  H      -6.322136     -2.648360      8.148661
  H      -0.699378     -4.210090      6.920621
  H      -1.463596     -4.413007      8.512033
  H      -0.496337     -2.965971      8.170853
  H      -2.829155     -2.267984      8.038603
  H      -2.168894     -2.264834      6.402769
  H      -4.427089     -3.027078      6.461956
  H      -3.530948     -5.200934      8.426350
  H      -4.651076     -3.861826      8.697920
  H      -5.248305     -5.622886      6.445347
  H      -7.138771     -7.102641      6.504548
  H      -8.474580     -8.675771      7.869037
  H      -8.204577     -8.768473     10.346781
  H      -7.452099     -8.014486     12.435840
  H      -5.261186     -5.631544     10.096424
  N      -4.529160     -2.287950      3.989262
  H      -3.619998     -1.835830      3.796711
  H      -4.937555     -1.823885      4.800338
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.438530138116
  N      -3.149636     -4.045266      2.228458
  C      -2.582054     -5.241216      1.633707
  C      -2.311771     -6.252457      2.726623
  N      -3.511280     -6.407212      3.576892
  C      -4.586835     -7.168642      2.910402
  C      -5.931712     -6.783152      3.484255
  N      -6.052236     -5.329196      3.582719
  Mo     -4.329248     -4.348000      3.825346
  N      -3.480981     -4.639606      5.600745
  C      -2.619414     -5.804174      5.757389
  C      -3.178899     -6.934588      4.914148
  H      -2.570420     -6.143438      6.804760
  H      -1.575521     -5.587287      5.460717
  H      -4.108060     -7.306436      5.366494
  H      -2.478121     -7.782150      4.833870
  H      -6.702947     -7.216751      2.824452
  H      -6.087872     -7.261524      4.471939
  H      -4.559909     -6.908555      1.847706
  H      -4.419184     -8.255173      2.998056
  H      -1.624866     -5.030772      1.123266
  H      -3.243358     -5.683608      0.858024
  H      -1.502187     -5.877408      3.367412
  H      -2.000283     -7.225420      2.309993
  C      -2.831713     -1.554519     -0.708160
  C      -2.597925     -2.852894      0.061689
  C      -3.509747     -2.965298      1.296909
  C      -5.026100     -3.022723      0.909608
  N      -5.728564     -1.840900      1.355643
  C      -6.598703     -1.050547      0.664673
  C      -6.857783     -1.187536     -0.722011
  C      -7.742557     -0.315585     -1.350129
  C      -8.411738      0.694450     -0.651997
  C      -8.158095      0.827790      0.721333
  S      -8.944795      2.055927      1.705591
  C      -7.269806     -0.021947      1.368689
  C      -9.891554     -5.139595      3.390069
  C      -8.456557     -5.254814      2.872015
  C      -7.423676     -4.932148      3.951811
  C      -7.510148     -3.465655      4.324085
  N      -7.110182     -3.223854      5.693751
  C      -7.001427     -1.966312      6.228422
  C      -7.318821     -0.813228      5.474494
  C      -7.155552      0.451465      6.038321
  C      -6.682776      0.623865      7.339624
  C      -6.385299     -0.520036      8.099499
  S      -5.816041     -0.424408      9.778950
  C      -6.555500     -1.797160      7.561627
  C      -1.205740     -3.655313      7.692771
  C      -2.473354     -2.934199      7.214021
  C      -3.678544     -3.783960      6.765362
  C      -4.279237     -4.591854      7.941106
  N      -5.379201     -5.369091      7.439452
  C      -6.097867     -6.262979      8.219236
  C      -7.010554     -7.160664      7.618595
  C      -7.751803     -8.035971      8.406856
  C      -7.619429     -8.061075      9.796890
  C      -6.714390     -7.172210     10.400783
  S      -6.437905     -7.148587     12.134314
  C      -5.958269     -6.278978      9.625840
  H      -2.139616     -1.478979     -1.572325
  H      -2.663510     -0.680238     -0.050202
  H      -3.867853     -1.481259     -1.102245
  H      -1.543947     -2.892263      0.396056
  H      -2.751652     -3.714992     -0.613556
  H      -3.382126     -2.020376      1.844432
  H      -5.149795     -3.150173     -0.176575
  H      -5.468177     -3.917488      1.405860
  H      -5.559790     -1.654155      2.363316
  H      -6.361444     -1.969956     -1.314776
  H      -7.919304     -0.427726     -2.423626
  H      -9.098839      1.361997     -1.165507
  H      -9.720639      2.569282      0.730559
  H      -7.083594      0.092126      2.441672
  H     -10.600073     -5.541245      2.643737
  H     -10.180794     -4.090327      3.606543
  H     -10.022495     -5.715752      4.333545
  H      -8.288891     -4.604599      2.001433
  H      -8.298079     -6.282532      2.511890
  H      -7.717334     -5.509725      4.843906
  H      -8.537361     -3.106982      4.184461
  H      -6.880002     -2.900639      3.616537
  H      -6.785673     -4.012017      6.263861
  H      -7.688565     -0.914546      4.456138
  H      -7.403566      1.326956      5.441640
  H      -6.558480      1.621895      7.762526
  H      -5.558542      0.900002      9.779732
  H      -6.339196     -2.679138      8.166677
  H      -0.683227     -4.170256      6.872385
  H      -1.426949     -4.406324      8.464245
  H      -0.499374     -2.924402      8.127411
  H      -2.840616     -2.283532      8.018493
  H      -2.223310     -2.263988      6.378549
  H      -4.444370     -3.051203      6.471563
  H      -3.507875     -5.233266      8.420667
  H      -4.624744     -3.887838      8.724678
  H      -5.246708     -5.633710      6.456652
  H      -7.144452     -7.149429      6.525410
  H      -8.462727     -8.717207      7.924460
  H      -8.201282     -8.764459     10.395044
  H      -7.489869     -7.899487     12.514106
  H      -5.264039     -5.592304     10.114446
  N      -4.528162     -2.295400      3.992886
  H      -3.634959     -1.854589      3.809987
  H      -4.940355     -1.852306      4.833745
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.439240405720
  N      -3.143188     -4.054786      2.224224
  C      -2.585339     -5.257285      1.630061
  C      -2.317034     -6.268419      2.725189
  N      -3.514162     -6.413449      3.581113
  C      -4.595252     -7.171643      2.921087
  C      -5.937305     -6.773963      3.500015
  N      -6.047384     -5.321333      3.596725
  Mo     -4.321070     -4.347728      3.829189
  N      -3.468652     -4.641177      5.602501
  C      -2.614310     -5.810552      5.760619
  C      -3.179900     -6.940097      4.919052
  H      -2.566514     -6.147095      6.808797
  H      -1.570580     -5.600612      5.462365
  H      -4.109717     -7.307139      5.374877
  H      -2.481816     -7.791215      4.838397
  H      -6.714119     -7.199586      2.847517
  H      -6.092816     -7.248169      4.488623
  H      -4.570665     -6.915379      1.855329
  H      -4.432016     -8.259896      3.013289
  H      -1.629332     -5.054857      1.114192
  H      -3.252647     -5.696679      0.858766
  H      -1.503014     -5.897114      3.361564
  H      -2.013118     -7.244382      2.309255
  C      -2.811470     -1.565127     -0.713332
  C      -2.597739     -2.872103      0.049531
  C      -3.500315     -2.973676      1.290407
  C      -5.018954     -3.020736      0.913269
  N      -5.708778     -1.833494      1.363248
  C      -6.589746     -1.048357      0.666016
  C      -6.868268     -1.203685     -0.715790
  C      -7.764931     -0.340563     -1.354908
  C      -8.436331      0.677993     -0.666302
  C      -8.165910      0.830407      0.703455
  S      -8.969016      2.070919      1.681585
  C      -7.253141     -0.009336      1.354193
  C      -9.892232     -5.123344      3.356593
  C      -8.448094     -5.234143      2.859779
  C      -7.416922     -4.915616      3.960160
  C      -7.501194     -3.443017      4.338166
  N      -7.112693     -3.204110      5.716886
  C      -7.024350     -1.944643      6.257097
  C      -7.351164     -0.798316      5.499884
  C      -7.201578      0.469450      6.059808
  C      -6.734130      0.651969      7.360372
  C      -6.433676     -0.486583      8.127770
  S      -5.872018     -0.381244      9.809517
  C      -6.590434     -1.766762      7.593437
  C      -1.195823     -3.699080      7.686498
  C      -2.456076     -2.960015      7.222682
  C      -3.661393     -3.788855      6.768908
  C      -4.268903     -4.580772      7.938524
  N      -5.375003     -5.362026      7.436279
  C      -6.081001     -6.262901      8.215368
  C      -6.990487     -7.152463      7.607896
  C      -7.726318     -8.030429      8.392211
  C      -7.591910     -8.067247      9.781761
  C      -6.690031     -7.187683     10.391176
  S      -6.408478     -7.180178     12.129640
  C      -5.940546     -6.290824      9.620380
  H      -2.139071     -1.498985     -1.586167
  H      -2.611785     -0.700065     -0.063166
  H      -3.845400     -1.467729     -1.082868
  H      -1.545433     -2.932186      0.371326
  H      -2.774982     -3.727109     -0.622615
  H      -3.362386     -2.026314      1.833456
  H      -5.152207     -3.150911     -0.168041
  H      -5.460796     -3.912509      1.412481
  H      -5.528328     -1.643139      2.361041
  H      -6.378302     -1.993208     -1.294541
  H      -7.951413     -0.467425     -2.429180
  H      -9.139225      1.338153     -1.183749
  H      -9.775819      2.563750      0.700167
  H      -7.052931      0.121574      2.422298
  H     -10.596096     -5.523958      2.598485
  H     -10.177995     -4.075234      3.569004
  H     -10.036586     -5.701221      4.297414
  H      -8.269451     -4.572701      1.988424
  H      -8.290721     -6.265567      2.494501
  H      -7.715960     -5.501089      4.854057
  H      -8.528992     -3.084565      4.187524
  H      -6.863832     -2.868522      3.641550
  H      -6.782156     -3.989403      6.287117
  H      -7.716653     -0.907838      4.481857
  H      -7.455538      1.339287      5.459754
  H      -6.619213      1.652489      7.779528
  H      -5.603493      0.949312      9.797810
  H      -6.371330     -2.643684      8.203057
  H      -0.689499     -4.206278      6.854066
  H      -1.411869     -4.456189      8.462404
  H      -0.482030     -2.986631      8.116090
  H      -2.812820     -2.317346      8.038592
  H      -2.206039     -2.285812      6.386872
  H      -4.410357     -3.056434      6.474256
  H      -3.502787     -5.213943      8.428044
  H      -4.609217     -3.870125      8.708494
  H      -5.243189     -5.623402      6.455290
  H      -7.128619     -7.132251      6.512515
  H      -8.435488     -8.705076      7.905568
  H      -8.169873     -8.772101     10.376449
  H      -7.497245     -7.938512     12.453909
  H      -5.252718     -5.610198     10.107840
  N      -4.516866     -2.296828      4.008599
  H      -3.632617     -1.843929      3.824286
  H      -4.874167     -1.842120      4.838842
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.440489557786
  N      -3.144952     -4.073389      2.218488
  C      -2.600265     -5.283652      1.627816
  C      -2.331022     -6.290940      2.728441
  N      -3.522996     -6.425122      3.594808
  C      -4.609245     -7.190545      2.949317
  C      -5.946831     -6.778718      3.531274
  N      -6.052149     -5.318629      3.607712
  Mo     -4.320978     -4.352146      3.830389
  N      -3.467664     -4.634140      5.605808
  C      -2.607487     -5.800146      5.766583
  C      -3.177537     -6.940230      4.937237
  H      -2.549766     -6.130002      6.817434
  H      -1.566411     -5.587823      5.459715
  H      -4.102941     -7.304299      5.404346
  H      -2.479400     -7.792794      4.858808
  H      -6.729575     -7.215079      2.888480
  H      -6.096810     -7.238727      4.532915
  H      -4.589922     -6.945168      1.878860
  H      -4.447660     -8.280005      3.053150
  H      -1.646853     -5.090491      1.104022
  H      -3.275079     -5.722828      0.863453
  H      -1.511276     -5.918146      3.357101
  H      -2.034690     -7.272694      2.317571
  C      -2.798281     -1.574138     -0.709909
  C      -2.602321     -2.891558      0.042334
  C      -3.499830     -2.991307      1.285511
  C      -5.019534     -3.035166      0.914351
  N      -5.706812     -1.848999      1.368228
  C      -6.590184     -1.060767      0.681791
  C      -6.879784     -1.208603     -0.696100
  C      -7.769248     -0.339100     -1.326967
  C      -8.425334      0.677211     -0.631589
  C      -8.153488      0.820791      0.740693
  S      -8.949617      2.056254      1.735909
  C      -7.245395     -0.024724      1.380946
  C      -9.910971     -5.096937      3.294972
  C      -8.456630     -5.210596      2.825574
  C      -7.426672     -4.898766      3.950818
  C      -7.502525     -3.420893      4.328934
  N      -7.107048     -3.182589      5.705056
  C      -7.023857     -1.925446      6.245624
  C      -7.351780     -0.780328      5.488355
  C      -7.204553      0.485900      6.046483
  C      -6.742063      0.666277      7.348598
  C      -6.440539     -0.471047      8.115858
  S      -5.885241     -0.367461      9.799523
  C      -6.592032     -1.748292      7.580702
  C      -1.198892     -3.661517      7.684684
  C      -2.464936     -2.928777      7.224879
  C      -3.667189     -3.774492      6.770277
  C      -4.271550     -4.568288      7.939827
  N      -5.379700     -5.359347      7.439587
  C      -6.071413     -6.272059      8.216074
  C      -6.961542     -7.172936      7.598045
  C      -7.690453     -8.067158      8.369123
  C      -7.561729     -8.107224      9.761395
  C      -6.681072     -7.215013     10.380700
  S      -6.401482     -7.209124     12.132519
  C      -5.944874     -6.302842      9.616325
  H      -2.141783     -1.513285     -1.587961
  H      -2.571165     -0.719015     -0.064249
  H      -3.830689     -1.453282     -1.060968
  H      -1.550199     -2.969768      0.357534
  H      -2.797058     -3.738174     -0.631117
  H      -3.356529     -2.043698      1.827370
  H      -5.159808     -3.167423     -0.164688
  H      -5.457002     -3.924733      1.417049
  H      -5.528674     -1.664389      2.368536
  H      -6.405850     -1.995356     -1.276540
  H      -7.960317     -0.458619     -2.402365
  H      -9.122478      1.342740     -1.142929
  H      -9.736992      2.562461      0.753877
  H      -7.036391      0.099820      2.444849
  H     -10.606929     -5.500722      2.537275
  H     -10.197596     -4.053635      3.489846
  H     -10.068286     -5.662743      4.232416
  H      -8.263621     -4.542266      1.952171
  H      -8.302664     -6.246300      2.462193
  H      -7.738395     -5.491208      4.849489
  H      -8.531077     -3.058391      4.178533
  H      -6.863783     -2.848931      3.634417
  H      -6.772465     -3.959768      6.263310
  H      -7.711125     -0.887994      4.466784
  H      -7.454504      1.358072      5.441239
  H      -6.630154      1.665144      7.766874
  H      -5.627000      0.960099      9.792279
  H      -6.372782     -2.624809      8.189397
  H      -0.695860     -4.165429      6.851993
  H      -1.409392     -4.418174      8.459464
  H      -0.485356     -2.949488      8.112127
  H      -2.830983     -2.287554      8.043660
  H      -2.217255     -2.248266      6.391301
  H      -4.427256     -3.048831      6.469496
  H      -3.499768     -5.197529      8.426158
  H      -4.613852     -3.859163      8.708701
  H      -5.246983     -5.617907      6.459306
  H      -7.083761     -7.148686      6.513748
  H      -8.382669     -8.751268      7.876789
  H      -8.129058     -8.824269     10.349770
  H      -7.436090     -7.995413     12.466705
  H      -5.269607     -5.611415     10.114058
  N      -4.510293     -2.293815      4.005974
  H      -3.623332     -1.843812      3.822909
  H      -4.883586     -1.843148      4.837903
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.440179898712
  N      -3.135575     -4.082137      2.218794
  C      -2.598183     -5.296259      1.625302
  C      -2.326652     -6.304254      2.726435
  N      -3.515978     -6.433959      3.598470
  C      -4.604978     -7.205295      2.962576
  C      -5.937672     -6.790118      3.553531
  N      -6.046353     -5.323832      3.612271
  Mo     -4.311595     -4.359012      3.829761
  N      -3.457900     -4.632621      5.606337
  C      -2.596839     -5.796538      5.770387
  C      -3.167469     -6.941642      4.946009
  H      -2.535927     -6.121479      6.823482
  H      -1.558255     -5.584239      5.460814
  H      -4.092017     -7.302448      5.416745
  H      -2.468467     -7.795797      4.870898
  H      -6.725189     -7.239445      2.920005
  H      -6.076499     -7.239698      4.567375
  H      -4.593701     -6.967233      1.887786
  H      -4.440248     -8.296639      3.074011
  H      -1.646830     -5.107811      1.095582
  H      -3.278817     -5.734163      0.864183
  H      -1.503659     -5.933198      3.352482
  H      -2.034248     -7.289209      2.315482
  C      -2.815764     -1.590855     -0.719231
  C      -2.593469     -2.898131      0.041237
  C      -3.490391     -2.998721      1.286380
  C      -5.011471     -3.041265      0.914111
  N      -5.698427     -1.854240      1.368958
  C      -6.579333     -1.061564      0.690872
  C      -6.874389     -1.203799     -0.683174
  C      -7.778498     -0.329835     -1.296026
  C      -8.427821      0.687183     -0.599342
  C      -8.154312      0.824188      0.771375
  S      -8.948820      2.057133      1.776803
  C      -7.248187     -0.027366      1.406534
  C      -9.897749     -5.092084      3.335356
  C      -8.452315     -5.223542      2.858588
  C      -7.421665     -4.897346      3.954103
  C      -7.509833     -3.420323      4.315662
  N      -7.116469     -3.170882      5.686722
  C      -7.028053     -1.913178      6.216977
  C      -7.349228     -0.763097      5.456651
  C      -7.201890      0.503704      6.017821
  C      -6.748875      0.677401      7.328961
  C      -6.445940     -0.463464      8.091210
  S      -5.891461     -0.366676      9.777065
  C      -6.593984     -1.738996      7.548710
  C      -1.196475     -3.630030      7.700263
  C      -2.458677     -2.903610      7.226904
  C      -3.664686     -3.769447      6.770494
  C      -4.265803     -4.581015      7.937943
  N      -5.381130     -5.357579      7.440116
  C      -6.068311     -6.274082      8.204501
  C      -6.974630     -7.162404      7.569412
  C      -7.712558     -8.054482      8.331277
  C      -7.575799     -8.106754      9.729314
  C      -6.695521     -7.232565     10.343510
  S      -6.409481     -7.246184     12.099510
  C      -5.944883     -6.318929      9.596204
  H      -2.162581     -1.527420     -1.597036
  H      -2.605982     -0.722911     -0.076863
  H      -3.849504     -1.491639     -1.071165
  H      -1.540092     -2.958029      0.359296
  H      -2.773615     -3.755421     -0.630823
  H      -3.350705     -2.052687      1.831287
  H      -5.151809     -3.172450     -0.168639
  H      -5.447131     -3.931750      1.417968
  H      -5.522747     -1.674262      2.371237
  H      -6.404051     -1.989740     -1.266645
  H      -7.986881     -0.447257     -2.356408
  H      -9.133937      1.356897     -1.100698
  H      -9.699780      2.585811      0.792849
  H      -7.036113      0.093862      2.466924
  H     -10.595956     -5.501312      2.599852
  H     -10.191680     -4.049006      3.516698
  H     -10.038531     -5.639182      4.275444
  H      -8.274258     -4.590311      1.988556
  H      -8.289952     -6.247693      2.526328
  H      -7.728227     -5.473584      4.856091
  H      -8.543720     -3.066439      4.166621
  H      -6.876248     -2.851095      3.612796
  H      -6.785938     -3.950575      6.249083
  H      -7.701757     -0.865038      4.427959
  H      -7.444729      1.383592      5.406985
  H      -6.638405      1.676225      7.751219
  H      -5.644544      0.965155      9.781181
  H      -6.375155     -2.620282      8.155663
  H      -0.699592     -4.146638      6.881557
  H      -1.411976     -4.369722      8.478671
  H      -0.478380     -2.917738      8.122838
  H      -2.835685     -2.251516      8.039372
  H      -2.201986     -2.224560      6.393766
  H      -4.444884     -3.045912      6.466915
  H      -3.500271     -5.216210      8.410920
  H      -4.604352     -3.880327      8.708297
  H      -5.252596     -5.615080      6.456990
  H      -7.097584     -7.129108      6.488247
  H      -8.411769     -8.726259      7.835130
  H      -8.147472     -8.820601     10.317282
  H      -7.457273     -8.056067     12.381467
  H      -5.259585     -5.636688     10.104115
  N      -4.515006     -2.294257      3.998027
  H      -3.616222     -1.823363      3.810045
  H      -4.922486     -1.844670      4.813651
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.441282859988
  N      -3.140707     -4.076852      2.222012
  C      -2.602117     -5.292166      1.632867
  C      -2.329396     -6.294849      2.736810
  N      -3.519754     -6.423245      3.607079
  C      -4.607317     -7.195895      2.971121
  C      -5.939700     -6.782232      3.560063
  N      -6.048808     -5.319601      3.613839
  Mo     -4.316677     -4.349211      3.831792
  N      -3.467512     -4.619048      5.611360
  C      -2.603879     -5.780944      5.776740
  C      -3.171056     -6.927505      4.954600
  H      -2.541508     -6.103994      6.829312
  H      -1.565744     -5.567453      5.465915
  H      -4.095032     -7.289883      5.425573
  H      -2.469779     -7.779485      4.881018
  H      -6.728515     -7.233637      2.931172
  H      -6.076118     -7.227383      4.572281
  H      -4.596100     -6.958353      1.897731
  H      -4.441690     -8.285444      3.082790
  H      -1.650443     -5.104807      1.103196
  H      -3.282540     -5.734069      0.872698
  H      -1.507321     -5.920365      3.362601
  H      -2.035073     -7.280247      2.329833
  C      -2.821425     -1.611290     -0.734908
  C      -2.592564     -2.909843      0.039131
  C      -3.491072     -2.998615      1.283957
  C      -5.010946     -3.037114      0.910221
  N      -5.692700     -1.848566      1.368241
  C      -6.583510     -1.060712      0.700885
  C      -6.883780     -1.196871     -0.673011
  C      -7.792670     -0.323519     -1.274617
  C      -8.438939      0.686109     -0.568822
  C      -8.159635      0.816122      0.801053
  S      -8.950913      2.037832      1.817732
  C      -7.252182     -0.034806      1.427115
  C      -9.899057     -5.098572      3.241605
  C      -8.434541     -5.208931      2.799549
  C      -7.431005     -4.896563      3.932938
  C      -7.516449     -3.425416      4.309114
  N      -7.109772     -3.184542      5.675552
  C      -7.006212     -1.929947      6.206690
  C      -7.321837     -0.772403      5.451644
  C      -7.162220      0.491446      6.017538
  C      -6.698154      0.655602      7.325515
  C      -6.396437     -0.491203      8.078077
  S      -5.826139     -0.405137      9.755567
  C      -6.559255     -1.764602      7.532461
  C      -1.234405     -3.610291      7.692839
  C      -2.494213     -2.892675      7.239041
  C      -3.683496     -3.760058      6.777149
  C      -4.276895     -4.572729      7.943424
  N      -5.385886     -5.357481      7.446447
  C      -6.072050     -6.273669      8.218848
  C      -6.971767     -7.164784      7.599239
  C      -7.709161     -8.058070      8.364890
  C      -7.575762     -8.108391      9.756201
  C      -6.685162     -7.227110     10.375440
  S      -6.395140     -7.234975     12.132009
  C      -5.938597     -6.313362      9.620329
  H      -2.163138     -1.556458     -1.613513
  H      -2.618185     -0.732744     -0.096130
  H      -3.858818     -1.520415     -1.094250
  H      -1.538054     -2.962839      0.361693
  H      -2.767301     -3.776654     -0.627162
  H      -3.349291     -2.049915      1.823126
  H      -5.152749     -3.164992     -0.173448
  H      -5.447546     -3.927663      1.412705
  H      -5.518232     -1.674568      2.372185
  H      -6.410079     -1.976656     -1.266999
  H      -8.007789     -0.435222     -2.332651
  H      -9.147653      1.355618     -1.062187
  H      -9.706593      2.569279      0.843882
  H      -7.039094      0.080225      2.490547
  H     -10.571139     -5.507366      2.481204
  H     -10.200885     -4.063847      3.425984
  H     -10.074454     -5.656066      4.174989
  H      -8.225562     -4.555997      1.938049
  H      -8.264312     -6.229760      2.449386
  H      -7.764688     -5.482330      4.825557
  H      -8.550355     -3.070224      4.170602
  H      -6.888190     -2.853575      3.605696
  H      -6.792841     -3.977427      6.242659
  H      -7.684264     -0.868059      4.427598
  H      -7.406632      1.375126      5.415859
  H      -6.578826      1.651819      7.752703
  H      -5.579790      0.924630      9.772259
  H      -6.343768     -2.651265      8.134102
  H      -0.720683     -4.102800      6.849760
  H      -1.448432     -4.374945      8.452652
  H      -0.532817     -2.890771      8.141226
  H      -2.871359     -2.257547      8.064828
  H      -2.249295     -2.207045      6.415831
  H      -4.463694     -3.045058      6.477244
  H      -3.506846     -5.203863      8.415147
  H      -4.619201     -3.873608      8.717714
  H      -5.257531     -5.614448      6.462839
  H      -7.099880     -7.132105      6.516108
  H      -8.408937     -8.732632      7.873708
  H      -8.148855     -8.824493     10.344569
  H      -7.438715     -8.036058     12.436131
  H      -5.257656     -5.628883     10.119948
  N      -4.517934     -2.287375      3.990369
  H      -3.621182     -1.818656      3.784041
  H      -4.926516     -1.835678      4.809492
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.442026922328
  N      -3.147622     -4.084271      2.219817
  C      -2.617344     -5.303251      1.635103
  C      -2.345995     -6.300463      2.742235
  N      -3.534252     -6.420424      3.616398
  C      -4.624940     -7.192756      2.987390
  C      -5.954887     -6.770953      3.575409
  N      -6.057020     -5.310908      3.616380
  Mo     -4.324541     -4.343068      3.831016
  N      -3.482098     -4.609398      5.613267
  C      -2.611961     -5.767424      5.777240
  C      -3.180101     -6.918333      4.963455
  H      -2.541297     -6.087404      6.829708
  H      -1.575654     -5.550929      5.458092
  H      -4.101011     -7.281120      5.440343
  H      -2.477745     -7.767863      4.890166
  H      -6.748597     -7.223425      2.956201
  H      -6.089245     -7.206089      4.589211
  H      -4.614654     -6.959008      1.914285
  H      -4.462610     -8.280670      3.103050
  H      -1.666541     -5.122381      1.101556
  H      -3.302006     -5.745476      0.880078
  H      -1.520671     -5.925893      3.362754
  H      -2.056852     -7.287731      2.339993
  C      -2.781118     -1.615715     -0.731600
  C      -2.585773     -2.924161      0.034500
  C      -3.486322     -3.005361      1.278183
  C      -5.006841     -3.034031      0.900908
  N      -5.679936     -1.840759      1.360911
  C      -6.588961     -1.067533      0.692128
  C      -6.897087     -1.216473     -0.682219
  C      -7.808851     -0.353668     -1.293740
  C      -8.463447      0.656356     -0.587647
  C      -8.174085      0.799120      0.781284
  S      -8.971766      2.023046      1.791554
  C      -7.251150     -0.040214      1.407808
  C      -9.883515     -5.049963      3.176717
  C      -8.417068     -5.160305      2.753838
  C      -7.437172     -4.881340      3.916465
  C      -7.514867     -3.416173      4.317082
  N      -7.091952     -3.195010      5.684743
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  C      -7.304906     -0.785704      5.491331
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  S      -5.789509     -0.445748      9.790316
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  C      -1.238064     -3.551260      7.666977
  C      -2.532550     -2.861920      7.229098
  C      -3.709753     -3.753820      6.779490
  C      -4.287032     -4.574451      7.951641
  N      -5.390973     -5.370068      7.454574
  C      -6.076469     -6.289542      8.228379
  C      -6.975650     -7.181483      7.615236
  C      -7.706810     -8.079339      8.383747
  C      -7.569398     -8.132977      9.771670
  C      -6.674149     -7.247370     10.393803
  S      -6.384609     -7.257541     12.142023
  C      -5.935536     -6.330395      9.633205
  H      -2.128177     -1.568003     -1.614960
  H      -2.548151     -0.751453     -0.094120
  H      -3.816555     -1.496710     -1.079484
  H      -1.533142     -3.001219      0.352688
  H      -2.782767     -3.779427     -0.632156
  H      -3.334515     -2.055846      1.815176
  H      -5.151638     -3.157076     -0.183414
  H      -5.448190     -3.925999      1.400574
  H      -5.507665     -1.667725      2.368105
  H      -6.417096     -1.996724     -1.275212
  H      -8.021449     -0.474227     -2.359961
  H      -9.176698      1.317387     -1.085673
  H      -9.774851      2.524962      0.823155
  H      -7.028126      0.084021      2.469896
  H     -10.541084     -5.440942      2.394492
  H     -10.188869     -4.011278      3.378558
  H     -10.071782     -5.626072      4.095283
  H      -8.194031     -4.475658      1.910091
  H      -8.240025     -6.183724      2.369088
  H      -7.792827     -5.478284      4.788386
  H      -8.550086     -3.058151      4.194156
  H      -6.893017     -2.836463      3.614709
  H      -6.786042     -3.994731      6.241442
  H      -7.676598     -0.877471      4.474434
  H      -7.388128      1.356264      5.474642
  H      -6.536141      1.624455      7.796593
  H      -5.532898      0.880563      9.808340
  H      -6.324796     -2.680307      8.157867
  H      -0.720977     -4.025486      6.820822
  H      -1.419552     -4.327953      8.423545
  H      -0.546090     -2.815243      8.107511
  H      -2.912005     -2.238280      8.055923
  H      -2.317276     -2.167066      6.403532
  H      -4.504179     -3.052878      6.480860
  H      -3.502231     -5.205502      8.421018
  H      -4.634421     -3.875066      8.736718
  H      -5.263987     -5.621905      6.469492
  H      -7.110514     -7.144753      6.531977
  H      -8.408684     -8.755474      7.893034
  H      -8.138263     -8.854328     10.358835
  H      -7.427758     -8.036733     12.479559
  H      -5.250297     -5.644279     10.135363
  N      -4.516856     -2.281862      3.979851
  H      -3.625945     -1.819691      3.765265
  H      -4.901834     -1.823026      4.808593
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.440936463657
  N      -3.155454     -4.093247      2.209036
  C      -2.631616     -5.314771      1.624352
  C      -2.352352     -6.307568      2.733334
  N      -3.534800     -6.424143      3.615159
  C      -4.628076     -7.201503      2.996526
  C      -5.953723     -6.778543      3.591123
  N      -6.056312     -5.320106      3.622414
  Mo     -4.326379     -4.346284      3.824609
  N      -3.476772     -4.605526      5.604605
  C      -2.599872     -5.759600      5.765361
  C      -3.168762     -6.916060      4.960441
  H      -2.518112     -6.076554      6.817863
  H      -1.566604     -5.538703      5.436819
  H      -4.083687     -7.281828      5.445667
  H      -2.463003     -7.761928      4.884178
  H      -6.754495     -7.235668      2.984594
  H      -6.076257     -7.205990      4.606956
  H      -4.626824     -6.970762      1.923731
  H      -4.462205     -8.287654      3.114485
  H      -1.684810     -5.137285      1.083543
  H      -3.322805     -5.758941      0.875662
  H      -1.523023     -5.930233      3.347551
  H      -2.065949     -7.296285      2.333309
  C      -2.761268     -1.617590     -0.731026
  C      -2.591105     -2.936009      0.025863
  C      -3.493080     -3.015876      1.268315
  C      -5.012406     -3.045271      0.892766
  N      -5.684874     -1.857975      1.359879
  C      -6.591782     -1.076383      0.714507
  C      -6.913867     -1.204281     -0.655417
  C      -7.802146     -0.326331     -1.249889
  C      -8.432602      0.675502     -0.521056
  C      -8.132843      0.795231      0.845985
  S      -8.895516      2.007042      1.878002
  C      -7.223217     -0.058326      1.447293
  C      -9.879144     -5.061952      3.069026
  C      -8.392341     -5.162519      2.707273
  C      -7.440936     -4.889874      3.897783
  C      -7.527643     -3.428350      4.301421
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  C      -7.188008      0.454686      6.075555
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  C      -2.527238     -2.867499      7.212006
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  C      -4.270181     -4.564800      7.944145
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  C      -6.977716     -7.166261      7.636141
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  C      -6.665284     -7.188117     10.419181
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  C      -5.935711     -6.281301      9.633740
  H      -2.103809     -1.572349     -1.615680
  H      -2.512231     -0.765686     -0.085873
  H      -3.797426     -1.476202     -1.079475
  H      -1.539329     -3.032917      0.343790
  H      -2.802090     -3.780659     -0.645631
  H      -3.339157     -2.067082      1.805543
  H      -5.158671     -3.167313     -0.189259
  H      -5.446556     -3.936779      1.394067
  H      -5.520464     -1.703432      2.372295
  H      -6.456326     -1.977511     -1.261820
  H      -8.017782     -0.428400     -2.320250
  H      -9.127990      1.348606     -1.004437
  H      -9.703925      2.523474      0.928063
  H      -6.987510      0.047852      2.505421
  H     -10.524807     -5.443902      2.233388
  H     -10.167813     -4.014136      3.273006
  H     -10.112706     -5.663844      3.986520
  H      -8.136641     -4.472632      1.876016
  H      -8.208842     -6.177327      2.323767
  H      -7.816593     -5.485693      4.760091
  H      -8.562554     -3.080547      4.174502
  H      -6.906796     -2.838414      3.606955
  H      -6.802722     -3.999015      6.224993
  H      -7.718823     -0.895257      4.476273
  H      -7.443037      1.336594      5.486476
  H      -6.588947      1.607026      7.813233
  H      -5.603936      0.859860      9.840015
  H      -6.367237     -2.698564      8.171784
  H      -0.711121     -4.020974      6.756141
  H      -1.374911     -4.356747      8.375988
  H      -0.522693     -2.835195      8.048238
  H      -2.898956     -2.258838      8.053993
  H      -2.330204     -2.158208      6.384926
  H      -4.489093     -3.058499      6.475760
  H      -3.490838     -5.199423      8.409408
  H      -4.601966     -3.865102      8.729096
  H      -5.263839     -5.604615      6.468405
  H      -7.117268     -7.144614      6.550865
  H      -8.406232     -8.739744      7.951608
  H      -8.111635     -8.799617     10.433343
  H      -7.427577     -7.941991     12.515885
  H      -5.251354     -5.586163     10.117443
  N      -4.519557     -2.287789      3.976218
  H      -3.648847     -1.810891      3.740404
  H      -4.887119     -1.828913      4.814088
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.442473946682
  N      -3.145741     -4.100780      2.215123
  C      -2.636910     -5.325437      1.621273
  C      -2.359054     -6.325930      2.723969
  N      -3.536713     -6.434939      3.614192
  C      -4.639589     -7.206821      3.005318
  C      -5.959458     -6.773904      3.611401
  N      -6.054283     -5.313779      3.637541
  Mo     -4.315125     -4.353532      3.832355
  N      -3.457795     -4.618768      5.606434
  C      -2.586137     -5.777044      5.759689
  C      -3.164314     -6.929735      4.956830
  H      -2.499512     -6.096072      6.811184
  H      -1.554242     -5.559780      5.424655
  H      -4.077346     -7.292929      5.447712
  H      -2.461502     -7.777641      4.874721
  H      -6.769168     -7.228247      3.014234
  H      -6.074927     -7.197321      4.631585
  H      -4.646415     -6.975014      1.931550
  H      -4.477173     -8.294458      3.122607
  H      -1.692538     -5.155239      1.073194
  H      -3.338565     -5.759269      0.876457
  H      -1.522242     -5.959248      3.333820
  H      -2.084379     -7.315703      2.318037
  C      -2.769853     -1.627678     -0.726506
  C      -2.578198     -2.938900      0.035256
  C      -3.480202     -3.018149      1.278351
  C      -5.000564     -3.040812      0.904592
  N      -5.668985     -1.851945      1.373592
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  S      -8.902324      2.044047      1.853783
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  C      -9.875482     -5.051203      3.081668
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  C      -7.526523     -3.399769      4.296198
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  C      -5.928465     -6.292074      9.636058
  H      -2.107359     -1.580796     -1.608907
  H      -2.540326     -0.764210     -0.078243
  H      -3.809316     -1.505036     -1.082862
  H      -1.525118     -3.022590      0.356394
  H      -2.776905     -3.792578     -0.636474
  H      -3.325228     -2.071470      1.818299
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  H      -5.433071     -3.932885      1.406580
  H      -5.503578     -1.696972      2.383806
  H      -6.453401     -1.996222     -1.247045
  H      -8.051994     -0.456323     -2.309387
  H      -9.168031      1.346411     -1.010709
  H      -9.707640      2.560430      0.893581
  H      -6.985428      0.083824      2.510308
  H     -10.510684     -5.446358      2.280130
  H     -10.184049     -4.017813      3.262615
  H     -10.096709     -5.621736      3.994657
  H      -8.142045     -4.471301      1.877774
  H      -8.198066     -6.174020      2.343485
  H      -7.813751     -5.461271      4.775808
  H      -8.561258     -3.056502      4.149909
  H      -6.896739     -2.809726      3.610606
  H      -6.824528     -3.963057      6.240878
  H      -7.748633     -0.864928      4.459710
  H      -7.496514      1.375468      5.455231
  H      -6.651656      1.664744      7.780075
  H      -5.649065      0.946085      9.796915
  H      -6.390705     -2.636554      8.165795
  H      -0.704494     -4.080890      6.774523
  H      -1.370734     -4.389351      8.394528
  H      -0.497775     -2.890461      8.059615
  H      -2.851959     -2.282982      8.055771
  H      -2.282325     -2.204280      6.388699
  H      -4.453408     -3.070501      6.485002
  H      -3.478505     -5.228673      8.411204
  H      -4.563434     -3.876616      8.734255
  H      -5.261109     -5.598616      6.477897
  H      -7.064764     -7.172814      6.535632
  H      -8.348126     -8.787186      7.904740
  H      -8.086191     -8.843875     10.383130
  H      -7.431354     -7.972000     12.492820
  H      -5.263666     -5.587746     10.127814
  N      -4.514595     -2.296875      4.000005
  H      -3.646609     -1.812454      3.805518
  H      -4.908679     -1.866086      4.846616
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.441234165487
  N      -3.146069     -4.127546      2.209577
  C      -2.655005     -5.362376      1.621550
  C      -2.380999     -6.358846      2.730902
  N      -3.554641     -6.449277      3.630745
  C      -4.664292     -7.223628      3.035924
  C      -5.976450     -6.771316      3.646085
  N      -6.062502     -5.307844      3.648815
  Mo     -4.318300     -4.357887      3.832139
  N      -3.467870     -4.611541      5.610447
  C      -2.593427     -5.766819      5.770152
  C      -3.176766     -6.930496      4.981269
  H      -2.498905     -6.074759      6.825149
  H      -1.565253     -5.551507      5.426571
  H      -4.088066     -7.285788      5.481748
  H      -2.475516     -7.782250      4.905872
  H      -6.792503     -7.231766      3.063499
  H      -6.086614     -7.176875      4.677927
  H      -4.676021     -7.002471      1.958294
  H      -4.506770     -8.311720      3.164975
  H      -1.713681     -5.206309      1.064617
  H      -3.365563     -5.793096      0.884646
  H      -1.537145     -5.995915      3.332220
  H      -2.118814     -7.356001      2.331470
  C      -2.757921     -1.670968     -0.745563
  C      -2.569919     -2.980027      0.022121
  C      -3.467774     -3.042854      1.266616
  C      -4.990275     -3.045792      0.894449
  N      -5.641188     -1.840583      1.364510
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  C      -7.831955     -0.346436     -1.234667
  C      -8.473392      0.666503     -0.513108
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  S      -8.943811      2.030590      1.883379
  C      -7.218788     -0.039210      1.450330
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  C      -8.378401     -5.118057      2.711234
  C      -7.439441     -4.852720      3.910365
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  C      -6.627267     -7.288672     10.381771
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  C      -5.902422     -6.351314      9.641377
  H      -2.117894     -1.638472     -1.632347
  H      -2.509021     -0.805166     -0.115759
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  H      -5.144994     -3.162380     -0.183868
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  H      -5.471344     -1.687311      2.371646
  H      -6.424550     -1.993554     -1.258115
  H      -8.075290     -0.466740     -2.287152
  H      -9.204552      1.332905     -0.988084
  H      -9.715647      2.560844      0.917166
  H      -6.974402      0.087177      2.507619
  H     -10.492005     -5.386866      2.234389
  H     -10.164248     -3.957887      3.253381
  H     -10.089957     -5.596076      3.968569
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  H      -8.181297     -6.131208      2.332924
  H      -7.826089     -5.452930      4.769058
  H      -8.570797     -3.043166      4.188089
  H      -6.910362     -2.790168      3.619083
  H      -6.823501     -3.963856      6.247738
  H      -7.709907     -0.853053      4.461578
  H      -7.449644      1.384053      5.453774
  H      -6.617468      1.661980      7.785156
  H      -5.637979      0.936531      9.809531
  H      -6.367312     -2.631465      8.157906
  H      -0.704661     -3.960399      6.821172
  H      -1.421328     -4.256964      8.402551
  H      -0.553483     -2.722356      8.118724
  H      -2.921548     -2.198990      8.039561
  H      -2.328764     -2.140399      6.402313
  H      -4.519655     -3.070602      6.471274
  H      -3.493335     -5.217765      8.399438
  H      -4.592062     -3.879898      8.728705
  H      -5.282186     -5.597914      6.478291
  H      -7.060233     -7.134555      6.523884
  H      -8.324666     -8.775729      7.860026
  H      -8.070216     -8.909850     10.307851
  H      -7.364440     -8.135498     12.428188
  H      -5.233111     -5.663908     10.155190
  N      -4.516866     -2.291560      3.987874
  H      -3.646080     -1.797722      3.800107
  H      -4.920015     -1.854362      4.810544
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.442759344989
  N      -3.148998     -4.108965      2.219183
  C      -2.651754     -5.341625      1.630952
  C      -2.373081     -6.334937      2.739530
  N      -3.549016     -6.430979      3.634247
  C      -4.653876     -7.206958      3.034183
  C      -5.968639     -6.765032      3.640872
  N      -6.060793     -5.308625      3.647001
  Mo     -4.321696     -4.345239      3.834321
  N      -3.476092     -4.594078      5.614968
  C      -2.599534     -5.747587      5.776032
  C      -3.174978     -6.910665      4.984792
  H      -2.506380     -6.054926      6.830242
  H      -1.571346     -5.529997      5.434067
  H      -4.087047     -7.271054      5.480527
  H      -2.468349     -7.757864      4.911506
  H      -6.782808     -7.224712      3.057554
  H      -6.077602     -7.172582      4.665716
  H      -4.664187     -6.984426      1.958151
  H      -4.491499     -8.293155      3.161112
  H      -1.710044     -5.181968      1.075171
  H      -3.361640     -5.776634      0.893547
  H      -1.531984     -5.968603      3.343844
  H      -2.104827     -7.329722      2.340396
  C      -2.743183     -1.659654     -0.740190
  C      -2.568899     -2.971336      0.028238
  C      -3.469451     -3.029386      1.272507
  C      -4.991063     -3.034261      0.894029
  N      -5.642723     -1.834004      1.368128
  C      -6.576258     -1.068841      0.729190
  C      -6.922442     -1.214174     -0.633643
  C      -7.850091     -0.346285     -1.212548
  C      -8.478502      0.663685     -0.489247
  C      -8.157982      0.798895      0.872111
  S      -8.942322      2.017210      1.918688
  C      -7.224265     -0.046018      1.469709
  C      -9.842577     -5.043518      3.001301
  C      -8.349849     -5.128065      2.666838
  C      -7.445177     -4.865939      3.887800
  C      -7.542766     -3.408420      4.301470
  N      -7.111715     -3.185990      5.660455
  C      -7.010719     -1.939725      6.207975
  C      -7.330281     -0.773113      5.470876
  C      -7.160776      0.485081      6.047651
  C      -6.681973      0.634046      7.351405
  C      -6.381086     -0.523312      8.089825
  S      -5.803629     -0.466411      9.777761
  C      -6.554903     -1.790546      7.530819
  C      -1.241346     -3.502110      7.609381
  C      -2.556629     -2.825402      7.219950
  C      -3.717678     -3.742909      6.784081
  C      -4.273165     -4.575969      7.957157
  N      -5.399943     -5.352694      7.472914
  C      -6.066123     -6.285472      8.247088
  C      -6.966740     -7.175518      7.641740
  C      -7.694141     -8.076556      8.409325
  C      -7.541287     -8.137100      9.795909
  C      -6.641404     -7.254511     10.412121
  S      -6.341206     -7.272264     12.155557
  C      -5.910673     -6.332210      9.651440
  H      -2.107378     -1.631402     -1.630908
  H      -2.479935     -0.798682     -0.113531
  H      -3.777670     -1.514881     -1.068873
  H      -1.517664     -3.071871      0.343778
  H      -2.786289     -3.824558     -0.634665
  H      -3.305374     -2.081106      1.805650
  H      -5.141881     -3.145346     -0.189678
  H      -5.430772     -3.930380      1.390456
  H      -5.474559     -1.686234      2.378846
  H      -6.451938     -1.990818     -1.245104
  H      -8.095287     -0.463842     -2.266435
  H      -9.203286      1.330383     -0.962372
  H      -9.730557      2.541755      0.964743
  H      -6.968637      0.076559      2.520340
  H     -10.436707     -5.433316      2.180731
  H     -10.175733     -4.017028      3.195356
  H     -10.088717     -5.628965      3.897476
  H      -8.078672     -4.425146      1.855472
  H      -8.132004     -6.135676      2.270873
  H      -7.855625     -5.468552      4.734548
  H      -8.587410     -3.074218      4.188593
  H      -6.937128     -2.813436      3.598873
  H      -6.831681     -3.991942      6.219991
  H      -7.709107     -0.858918      4.456472
  H      -7.417600      1.373251      5.463809
  H      -6.559084      1.624513      7.791721
  H      -5.565329      0.868461      9.808211
  H      -6.343237     -2.688960      8.125070
  H      -0.750117     -3.948068      6.740351
  H      -1.378462     -4.294139      8.364732
  H      -0.551481     -2.774246      8.034731
  H      -2.935444     -2.222895      8.071209
  H      -2.374239     -2.108932      6.396537
  H      -4.537731     -3.064631      6.488686
  H      -3.490791     -5.220617      8.407461
  H      -4.599845     -3.879205      8.748182
  H      -5.287626     -5.597566      6.485236
  H      -7.114316     -7.132081      6.558888
  H      -8.402633     -8.749836      7.920237
  H      -8.105167     -8.861168     10.384110
  H      -7.390666     -8.062602     12.475052
  H      -5.217877     -5.646010     10.155450
  N      -4.533956     -2.285904      3.978785
  H      -3.658635     -1.778741      3.761948
  H      -4.943111     -1.844991      4.800776
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.443312793447
  N      -3.143243     -4.113999      2.215411
  C      -2.658784     -5.350451      1.624691
  C      -2.377900     -6.343761      2.731780
  N      -3.547386     -6.434582      3.635855
  C      -4.657896     -7.213465      3.049349
  C      -5.968329     -6.764139      3.661199
  N      -6.057261     -5.305742      3.651686
  Mo     -4.314195     -4.346187      3.831598
  N      -3.466925     -4.593763      5.611686
  C      -2.586723     -5.746057      5.768689
  C      -3.163549     -6.910788      4.982924
  H      -2.486106     -6.052670      6.821914
  H      -1.560298     -5.526211      5.419298
  H      -4.070837     -7.274961      5.483964
  H      -2.454736     -7.754068      4.905588
  H      -6.789036     -7.229591      3.087801
  H      -6.070352     -7.161161      4.691852
  H      -4.675091     -6.998918      1.971599
  H      -4.496372     -8.299395      3.183929
  H      -1.720250     -5.197338      1.061412
  H      -3.377607     -5.781719      0.894681
  H      -1.530558     -5.980091      3.328926
  H      -2.117450     -7.339182      2.332214
  C      -2.737953     -1.656159     -0.735447
  C      -2.561147     -2.967075      0.027677
  C      -3.462036     -3.031848      1.272675
  C      -4.983217     -3.039581      0.894900
  N      -5.636136     -1.848437      1.375501
  C      -6.589882     -1.089235      0.747793
  C      -6.958629     -1.244168     -0.611599
  C      -7.887672     -0.379885     -1.191893
  C      -8.505856      0.634997     -0.464666
  C      -8.162487      0.779500      0.893221
  S      -8.901436      2.008929      1.917634
  C      -7.221187     -0.061653      1.486783
  C      -9.837830     -4.993700      2.909349
  C      -8.336604     -5.096773      2.621574
  C      -7.446130     -4.851965      3.862577
  C      -7.540325     -3.394615      4.280214
  N      -7.111589     -3.186824      5.650712
  C      -7.024140     -1.944062      6.221851
  C      -7.351878     -0.774552      5.494397
  C      -7.187006      0.480036      6.082019
  C      -6.700979      0.624633      7.383447
  C      -6.394910     -0.536099      8.116219
  S      -5.786477     -0.473283      9.775585
  C      -6.568569     -1.802301      7.552638
  C      -1.232838     -3.504728      7.604192
  C      -2.553267     -2.837850      7.218986
  C      -3.707991     -3.748005      6.783640
  C      -4.263669     -4.571094      7.959474
  N      -5.390842     -5.348972      7.475284
  C      -6.060489     -6.280577      8.253499
  C      -6.979116     -7.181673      7.643247
  C      -7.705146     -8.080428      8.421707
  C      -7.539105     -8.127482      9.817804
  C      -6.644567     -7.235532     10.414768
  S      -6.330620     -7.236779     12.169705
  C      -5.916680     -6.316573      9.640584
  H      -2.083727     -1.619211     -1.625048
  H      -2.487445     -0.794789     -0.092245
  H      -3.778950     -1.521423     -1.080313
  H      -1.507658     -3.061758      0.344971
  H      -2.775891     -3.819534     -0.641872
  H      -3.294197     -2.085527      1.812266
  H      -5.135683     -3.149059     -0.191755
  H      -5.415341     -3.936253      1.390717
  H      -5.467180     -1.705460      2.391305
  H      -6.506369     -2.024441     -1.217683
  H      -8.142693     -0.504282     -2.251079
  H      -9.228282      1.299277     -0.940448
  H      -9.742438      2.511471      0.974214
  H      -6.949875      0.067362      2.537269
  H     -10.430655     -5.369809      2.062739
  H     -10.154548     -3.957635      3.095365
  H     -10.108275     -5.584269      3.799846
  H      -8.043602     -4.391689      1.820830
  H      -8.123255     -6.104194      2.231249
  H      -7.874249     -5.453112      4.698145
  H      -8.583838     -3.059266      4.162736
  H      -6.929288     -2.792534      3.588323
  H      -6.832006     -3.988933      6.206501
  H      -7.731356     -0.854762      4.475360
  H      -7.448597      1.370427      5.502635
  H      -6.573609      1.616110      7.823597
  H      -5.570847      0.858315      9.821869
  H      -6.340672     -2.698483      8.130729
  H      -0.725962     -3.938734      6.727517
  H      -1.367953     -4.310031      8.348065
  H      -0.551508     -2.763559      8.044193
  H      -2.923129     -2.241340      8.068127
  H      -2.380457     -2.126384      6.397450
  H      -4.516616     -3.073142      6.488866
  H      -3.482281     -5.217107      8.415232
  H      -4.588754     -3.867674      8.751719
  H      -5.281058     -5.595517      6.485508
  H      -7.125771     -7.147659      6.564957
  H      -8.415611     -8.761448      7.940005
  H      -8.094776     -8.849611     10.421692
  H      -7.380353     -8.016043     12.516477
  H      -5.235402     -5.625818     10.123031
  N      -4.523268     -2.287178      3.975811
  H      -3.653664     -1.781079      3.760900
  H      -4.914118     -1.847277      4.813674
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.442936408605
  N      -3.144662     -4.137748      2.205146
  C      -2.671186     -5.380346      1.615981
  C      -2.390574     -6.372447      2.727265
  N      -3.556715     -6.451409      3.637489
  C      -4.672927     -7.230894      3.061614
  C      -5.977861     -6.770462      3.679790
  N      -6.062449     -5.308665      3.656875
  Mo     -4.316355     -4.356698      3.825467
  N      -3.462810     -4.600496      5.603060
  C      -2.584312     -5.753280      5.761676
  C      -3.167633     -6.922314      4.986185
  H      -2.476760     -6.053836      6.816864
  H      -1.560207     -5.536662      5.404563
  H      -4.072566     -7.281565      5.494889
  H      -2.460583     -7.768581      4.909544
  H      -6.805503     -7.239674      3.117686
  H      -6.070817     -7.157192      4.717464
  H      -4.697496     -7.021440      1.982806
  H      -4.512440     -8.316458      3.201484
  H      -1.735226     -5.236254      1.046771
  H      -3.397067     -5.808409      0.890127
  H      -1.538508     -6.011818      3.320026
  H      -2.137386     -7.372714      2.330229
  C      -2.714157     -1.680413     -0.743430
  C      -2.554787     -2.997570      0.018093
  C      -3.458024     -3.054222      1.261132
  C      -4.979150     -3.054389      0.884546
  N      -5.628887     -1.860406      1.366174
  C      -6.568919     -1.090366      0.750135
  C      -6.945070     -1.227114     -0.604829
  C      -7.868240     -0.350210     -1.164378
  C      -8.481812      0.657923     -0.414418
  C      -8.131515      0.783740      0.939153
  S      -8.866356      2.003809      1.991651
  C      -7.190594     -0.069177      1.508239
  C      -9.829727     -4.984541      2.858256
  C      -8.325559     -5.086717      2.596592
  C      -7.447568     -4.845247      3.854283
  C      -7.544681     -3.382089      4.273585
  N      -7.140115     -3.180163      5.657532
  C      -7.071262     -1.934552      6.236538
  C      -7.407721     -0.773052      5.504478
  C      -7.264325      0.481670      6.092890
  C      -6.790892      0.636195      7.397937
  C      -6.484063     -0.518228      8.142242
  S      -5.894996     -0.445976      9.813900
  C      -6.638586     -1.785997      7.581390
  C      -1.207284     -3.520208      7.572866
  C      -2.533176     -2.847074      7.196563
  C      -3.692641     -3.751149      6.770225
  C      -4.249031     -4.559281      7.944135
  N      -5.389378     -5.312530      7.470857
  C      -6.045213     -6.247971      8.252237
  C      -6.943815     -7.153557      7.640536
  C      -7.640049     -8.057746      8.429544
  C      -7.487973     -8.110018      9.812538
  C      -6.605115     -7.213547     10.421018
  S      -6.315851     -7.220456     12.155531
  C      -5.881650     -6.284577      9.663028
  H      -2.063508     -1.653497     -1.633697
  H      -2.449762     -0.825010     -0.102137
  H      -3.752657     -1.525492     -1.083718
  H      -1.504156     -3.110485      0.335292
  H      -2.778849     -3.844149     -0.651394
  H      -3.288167     -2.108450      1.797270
  H      -5.128480     -3.164172     -0.196366
  H      -5.411472     -3.949308      1.383096
  H      -5.466193     -1.733090      2.381271
  H      -6.507970     -2.001797     -1.219145
  H      -8.129735     -0.460130     -2.220578
  H      -9.204638      1.332131     -0.870962
  H      -9.687309      2.533429      1.054692
  H      -6.915162      0.047896      2.557390
  H     -10.412287     -5.358897      2.001698
  H     -10.147223     -3.948788      3.039035
  H     -10.110751     -5.576220      3.742757
  H      -8.023859     -4.375361      1.801893
  H      -8.105541     -6.094836      2.206009
  H      -7.883322     -5.451124      4.687452
  H      -8.585282     -3.051697      4.135823
  H      -6.924901     -2.768515      3.598387
  H      -6.865886     -3.979268      6.223644
  H      -7.776976     -0.859511      4.479342
  H      -7.530550      1.365191      5.506724
  H      -6.677821      1.628813      7.835337
  H      -5.688098      0.889493      9.848607
  H      -6.405772     -2.674555      8.162988
  H      -0.711343     -3.959126      6.698318
  H      -1.334286     -4.320516      8.322428
  H      -0.517962     -2.781505      7.998377
  H      -2.896289     -2.249314      8.047053
  H      -2.364475     -2.134189      6.370965
  H      -4.493736     -3.077504      6.472751
  H      -3.487947     -5.209498      8.394986
  H      -4.549494     -3.858016      8.726369
  H      -5.291553     -5.562920      6.484705
  H      -7.094387     -7.117245      6.554939
  H      -8.327660     -8.740241      7.951836
  H      -8.036849     -8.838618     10.407245
  H      -7.364527     -8.009526     12.481330
  H      -5.192618     -5.587364     10.167785
  N      -4.525676     -2.292569      3.975366
  H      -3.671450     -1.777675      3.788139
  H      -4.953694     -1.877322      4.820470
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.442735757611
  N      -3.151627     -4.145374      2.209136
  C      -2.689497     -5.386827      1.610460
  C      -2.405023     -6.385435      2.714552
  N      -3.564797     -6.460568      3.632721
  C      -4.687999     -7.234362      3.062738
  C      -5.987713     -6.771736      3.691248
  N      -6.069139     -5.312039      3.672421
  Mo     -4.319369     -4.366151      3.830376
  N      -3.457003     -4.610104      5.600388
  C      -2.577641     -5.763845      5.750846
  C      -3.168411     -6.932965      4.980013
  H      -2.461012     -6.065164      6.805442
  H      -1.556017     -5.546485      5.384367
  H      -4.070549     -7.290380      5.495581
  H      -2.463049     -7.780257      4.898946
  H      -6.821871     -7.235979      3.136180
  H      -6.072755     -7.160403      4.728187
  H      -4.720200     -7.016785      1.986224
  H      -4.528602     -8.319657      3.194911
  H      -1.757986     -5.244778      1.033652
  H      -3.424647     -5.806743      0.888909
  H      -1.546184     -6.033252      3.301994
  H      -2.161521     -7.385574      2.311272
  C      -2.696576     -1.678640     -0.725265
  C      -2.550846     -3.003177      0.030855
  C      -3.458379     -3.056523      1.269319
  C      -4.979238     -3.043920      0.887677
  N      -5.618008     -1.838510      1.371139
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  C      -6.924898     -1.211158     -0.609839
  C      -7.858391     -0.333402     -1.164745
  C      -8.471643      0.681459     -0.421121
  C      -8.122594      0.811676      0.929862
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  C      -9.819718     -5.014060      2.884870
  C      -8.312797     -5.105002      2.628569
  C      -7.447783     -4.848807      3.877447
  C      -7.558999     -3.385542      4.287574
  N      -7.154267     -3.159428      5.659581
  C      -7.082556     -1.907094      6.215099
  C      -7.423361     -0.754155      5.475107
  C      -7.281289      0.507252      6.047221
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  C      -6.497059     -0.469660      8.098817
  S      -5.932510     -0.393373      9.795958
  C      -6.648622     -1.742696      7.551288
  C      -1.198096     -3.517529      7.568670
  C      -2.516677     -2.842485      7.188945
  C      -3.682407     -3.759368      6.770689
  C      -4.235547     -4.583037      7.947721
  N      -5.394683     -5.320634      7.479668
  C      -6.037920     -6.266827      8.257215
  C      -6.912329     -7.170017      7.659801
  C      -7.628130     -8.080973      8.420732
  C      -7.477527     -8.138178      9.802539
  C      -6.586139     -7.242581     10.429848
  S      -6.285165     -7.253116     12.182206
  C      -5.882878     -6.311726      9.659239
  H      -2.054947     -1.656633     -1.612662
  H      -2.419935     -0.830001     -0.089734
  H      -3.728600     -1.506307     -1.056224
  H      -1.503356     -3.131880      0.348648
  H      -2.781640     -3.843965     -0.639443
  H      -3.287607     -2.114136      1.807021
  H      -5.126083     -3.145179     -0.191152
  H      -5.418198     -3.943456      1.380664
  H      -5.456351     -1.714206      2.386602
  H      -6.468620     -1.989695     -1.233067
  H      -8.122153     -0.447921     -2.215223
  H      -9.200753      1.357389     -0.874951
  H      -9.659390      2.586392      1.051753
  H      -6.913007      0.079917      2.556696
  H     -10.389965     -5.395381      2.021374
  H     -10.143693     -3.978826      3.064910
  H     -10.109879     -5.611033      3.772574
  H      -8.008062     -4.404159      1.836455
  H      -8.078712     -6.106217      2.248488
  H      -7.880937     -5.449050      4.709509
  H      -8.605484     -3.069843      4.151576
  H      -6.947329     -2.775249      3.602363
  H      -6.891735     -3.962392      6.234160
  H      -7.797719     -0.852931      4.459329
  H      -7.552376      1.384230      5.455223
  H      -6.702049      1.671443      7.776820
  H      -5.749453      0.944524      9.822735
  H      -6.423309     -2.630152      8.151217
  H      -0.713445     -3.970903      6.701545
  H      -1.329792     -4.299407      8.322706
  H      -0.501844     -2.782892      7.985176
  H      -2.884244     -2.234002      8.037902
  H      -2.342455     -2.132324      6.361832
  H      -4.503658     -3.082948      6.477257
  H      -3.472347     -5.257358      8.385652
  H      -4.524126     -3.881094      8.743388
  H      -5.301706     -5.564556      6.494095
  H      -7.054633     -7.130094      6.580551
  H      -8.341430     -8.768178      7.911483
  H      -8.035856     -8.871055     10.380283
  H      -7.309648     -8.056359     12.515668
  H      -5.222198     -5.619111     10.145645
  N      -4.542198     -2.305640      3.997688
  H      -3.698871     -1.764972      3.822626
  H      -4.966865     -1.895233      4.828996
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.443822644612
  N      -3.148816     -4.135833      2.217994
  C      -2.690249     -5.378289      1.619821
  C      -2.407366     -6.376256      2.722182
  N      -3.566895     -6.451007      3.640630
  C      -4.690169     -7.224660      3.070240
  C      -5.990172     -6.760148      3.694476
  N      -6.068100     -5.305412      3.676697
  Mo     -4.318266     -4.357078      3.836169
  N      -3.463311     -4.599718      5.609374
  C      -2.582013     -5.751785      5.759711
  C      -3.170399     -6.921440      4.988124
  H      -2.465361     -6.052245      6.813225
  H      -1.561055     -5.533321      5.393276
  H      -4.072520     -7.281455      5.502069
  H      -2.463071     -7.766191      4.907963
  H      -6.822457     -7.219271      3.138627
  H      -6.080893     -7.147752      4.727299
  H      -4.718960     -7.010149      1.993329
  H      -4.533055     -8.309289      3.205240
  H      -1.758961     -5.238293      1.042136
  H      -3.427072     -5.797083      0.900591
  H      -1.547495     -6.025348      3.308229
  H      -2.165907     -7.375154      2.319157
  C      -2.705701     -1.678948     -0.723668
  C      -2.550058     -2.997534      0.035270
  C      -3.452799     -3.048079      1.275986
  C      -4.973459     -3.032797      0.893899
  N      -5.606376     -1.827888      1.381935
  C      -6.570245     -1.077243      0.762034
  C      -6.955647     -1.236894     -0.591477
  C      -7.904241     -0.372436     -1.151295
  C      -8.510313      0.647278     -0.421475
  C      -8.150016      0.794356      0.929011
  S      -8.896825      2.027046      1.979528
  C      -7.202404     -0.048080      1.512175
  C      -9.806184     -4.998820      2.825992
  C      -8.293492     -5.083411      2.591847
  C      -7.451872     -4.844456      3.863522
  C      -7.562066     -3.389286      4.288451
  N      -7.129197     -3.167571      5.646539
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  C      -7.210484      0.499071      6.046768
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  C      -6.416213     -0.505472      8.080447
  S      -5.827849     -0.447172      9.762931
  C      -6.585719     -1.772334      7.523755
  C      -1.232084     -3.463008      7.585792
  C      -2.554528     -2.813934      7.207133
  C      -3.705605     -3.751094      6.781760
  C      -4.251570     -4.585188      7.960331
  N      -5.402846     -5.340039      7.488241
  C      -6.054076     -6.284574      8.263126
  C      -6.963140     -7.182066      7.659220
  C      -7.677007     -8.089512      8.433784
  C      -7.501700     -8.150234      9.823567
  C      -6.605013     -7.263032     10.425349
  S      -6.280556     -7.279097     12.173950
  C      -5.890795     -6.333693      9.655754
  H      -2.069836     -1.657359     -1.614237
  H      -2.428269     -0.824447     -0.091855
  H      -3.740306     -1.516318     -1.050185
  H      -1.500547     -3.116939      0.350722
  H      -2.780659     -3.843828     -0.632718
  H      -3.276925     -2.105118      1.813889
  H      -5.124643     -3.129594     -0.188609
  H      -5.412518     -3.935052      1.381924
  H      -5.435466     -1.697143      2.396474
  H      -6.493776     -2.018671     -1.212282
  H      -8.179597     -0.500463     -2.198029
  H      -9.246220      1.313312     -0.882295
  H      -9.698507      2.555553      1.036565
  H      -6.918515      0.087700      2.559686
  H     -10.356195     -5.376290      1.953881
  H     -10.138022     -3.968102      3.008314
  H     -10.114255     -5.600161      3.703180
  H      -7.969993     -4.368127      1.812407
  H      -8.052874     -6.082116      2.197745
  H      -7.905489     -5.452859      4.682659
  H      -8.613128     -3.072735      4.176405
  H      -6.963645     -2.779918      3.592668
  H      -6.872132     -3.975014      6.210577
  H      -7.756575     -0.843359      4.455955
  H      -7.474484      1.387170      5.462281
  H      -6.606513      1.639965      7.783769
  H      -5.624855      0.892377      9.799791
  H      -6.364462     -2.669313      8.114645
  H      -0.725630     -3.897114      6.708541
  H      -1.363624     -4.260013      8.320907
  H      -0.553583     -2.711596      8.028996
  H      -2.929985     -2.214561      8.056766
  H      -2.389148     -2.103447      6.389267
  H      -4.539699     -3.085005      6.488003
  H      -3.473487     -5.251594      8.397697
  H      -4.555959     -3.884465      8.761460
  H      -5.305566     -5.579726      6.498763
  H      -7.120579     -7.137885      6.579122
  H      -8.380359     -8.765996      7.956006
  H      -8.049453     -8.878516     10.422093
  H      -7.305759     -8.080988     12.515672
  H      -5.199451     -5.643165     10.151176
  N      -4.541996     -2.300904      3.994671
  H      -3.691359     -1.759624      3.805825
  H      -4.951977     -1.879891      4.816673
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.444494318267
  N      -3.140135     -4.140501      2.217032
  C      -2.683591     -5.391202      1.630168
  C      -2.406283     -6.381353      2.742643
  N      -3.568657     -6.447619      3.659390
  C      -4.690276     -7.227530      3.093785
  C      -5.990795     -6.753088      3.709625
  N      -6.066218     -5.295856      3.671840
  Mo     -4.316710     -4.347698      3.833008
  N      -3.474621     -4.580068      5.615677
  C      -2.594229     -5.730369      5.779911
  C      -3.177635     -6.906462      5.013577
  H      -2.482162     -6.021111      6.836643
  H      -1.573010     -5.515617      5.416588
  H      -4.081990     -7.263877      5.525355
  H      -2.468408     -7.751738      4.943413
  H      -6.821107     -7.219127      3.155590
  H      -6.085686     -7.127021      4.749129
  H      -4.714758     -7.030590      2.011644
  H      -4.534815     -8.312404      3.246541
  H      -1.750399     -5.259497      1.053116
  H      -3.419785     -5.814376      0.912698
  H      -1.547590     -6.026849      3.328655
  H      -2.164376     -7.384527      2.348181
  C      -2.700524     -1.704559     -0.747554
  C      -2.537096     -3.013170      0.022380
  C      -3.440332     -3.056949      1.266371
  C      -4.961564     -3.042618      0.882822
  N      -5.597244     -1.842808      1.369959
  C      -6.576805     -1.101542      0.763771
  C      -6.979166     -1.263132     -0.583669
  C      -7.932964     -0.405282     -1.137957
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  C      -8.166884      0.756169      0.949476
  S      -8.898790      1.981441      1.997323
  C      -7.204441     -0.078893      1.519190
  C      -9.791363     -4.934169      2.768695
  C      -8.283289     -5.036566      2.547261
  C      -7.453158     -4.827463      3.834817
  C      -7.555933     -3.377793      4.277691
  N      -7.113558     -3.182081      5.641129
  C      -7.025685     -1.946754      6.218449
  C      -7.351408     -0.770557      5.500195
  C      -7.183352      0.477064      6.098064
  C      -6.700718      0.605729      7.404868
  C      -6.393512     -0.560354      8.122704
  S      -5.783753     -0.516450      9.784340
  C      -6.566048     -1.818077      7.545000
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  C      -2.590890     -2.783048      7.206154
  C      -3.730574     -3.727368      6.780450
  C      -4.273631     -4.550654      7.958691
  N      -5.409127     -5.331102      7.484644
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  C      -6.591981     -7.272161     10.415930
  S      -6.247090     -7.312727     12.159997
  C      -5.873608     -6.340731      9.654499
  H      -2.058047     -1.685501     -1.641594
  H      -2.430679     -0.842012     -0.114665
  H      -3.739489     -1.555238     -1.080948
  H      -1.485885     -3.121043      0.339172
  H      -2.763175     -3.866842     -0.642938
  H      -3.261362     -2.111083      1.801919
  H      -5.110747     -3.141988     -0.203573
  H      -5.400470     -3.942553      1.371803
  H      -5.425991     -1.714490      2.386099
  H      -6.532095     -2.041112     -1.200563
  H      -8.217968     -0.534203     -2.183680
  H      -9.281830      1.268443     -0.854615
  H      -9.732312      2.497061      1.062283
  H      -6.904987      0.056537      2.557628
  H     -10.338595     -5.294313      1.890887
  H     -10.122906     -3.897783      2.959379
  H     -10.099033     -5.540873      3.634437
  H      -7.954305     -4.308598      1.783077
  H      -8.044581     -6.036112      2.138958
  H      -7.924276     -5.443889      4.637689
  H      -8.606873     -3.053957      4.175607
  H      -6.959726     -2.759169      3.586296
  H      -6.860831     -3.992003      6.195505
  H      -7.731769     -0.839169      4.480041
  H      -7.442121      1.374494      5.524363
  H      -6.573970      1.590359      7.856241
  H      -5.572481      0.820053      9.841206
  H      -6.339677     -2.721315      8.115552
  H      -0.745140     -3.829822      6.677943
  H      -1.350008     -4.233360      8.300056
  H      -0.576735     -2.664470      8.002707
  H      -2.964867     -2.198864      8.063451
  H      -2.445403     -2.062061      6.388616
  H      -4.559294     -3.072883      6.478652
  H      -3.491693     -5.190974      8.411388
  H      -4.594074     -3.846038      8.742411
  H      -5.309067     -5.570964      6.494781
  H      -7.152606     -7.096980      6.578878
  H      -8.413767     -8.728159      7.946034
  H      -8.060084     -8.873361     10.403220
  H      -7.298978     -8.106025     12.479377
  H      -5.177921     -5.664314     10.143929
  N      -4.535931     -2.283144      3.963639
  H      -3.669158     -1.757554      3.784065
  H      -4.975007     -1.865682      4.791881
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.444576837708
  N      -3.140454     -4.140473      2.214239
  C      -2.686455     -5.385961      1.615186
  C      -2.402849     -6.383716      2.719332
  N      -3.560931     -6.456123      3.640104
  C      -4.685127     -7.234453      3.077058
  C      -5.983562     -6.768555      3.703815
  N      -6.065901     -5.307827      3.669622
  Mo     -4.313702     -4.360631      3.827733
  N      -3.458983     -4.599310      5.602749
  C      -2.579036     -5.752223      5.757818
  C      -3.165019     -6.922533      4.988256
  H      -2.463233     -6.049463      6.812389
  H      -1.557766     -5.535396      5.391485
  H      -4.067274     -7.282985      5.501293
  H      -2.456015     -7.766610      4.910549
  H      -6.818314     -7.240032      3.152303
  H      -6.066642     -7.146940      4.744814
  H      -4.718562     -7.029307      1.997824
  H      -4.525567     -8.319296      3.220843
  H      -1.755656     -5.249724      1.035145
  H      -3.427345     -5.803610      0.898152
  H      -1.541333     -6.032922      3.304567
  H      -2.162640     -7.383984      2.316475
  C      -2.687169     -1.668901     -0.715509
  C      -2.535791     -2.990321      0.037356
  C      -3.444743     -3.050541      1.275802
  C      -4.964446     -3.042650      0.887415
  N      -5.606089     -1.849640      1.378241
  C      -6.577811     -1.098475      0.773944
  C      -6.983033     -1.256700     -0.572377
  C      -7.920932     -0.389154     -1.130485
  C      -8.519873      0.630495     -0.387530
  C      -8.146146      0.775121      0.961621
  S      -8.863096      2.010847      2.009201
  C      -7.192043     -0.069487      1.528916
  C      -9.805961     -4.965745      2.770265
  C      -8.294352     -5.071325      2.555047
  C      -7.454420     -4.840033      3.833456
  C      -7.563022     -3.382109      4.256541
  N      -7.145452     -3.175170      5.632716
  C      -7.068506     -1.930489      6.208751
  C      -7.406402     -0.760462      5.484528
  C      -7.251606      0.494660      6.076681
  C      -6.766796      0.640119      7.378748
  C      -6.452956     -0.521829      8.110173
  S      -5.843147     -0.458065      9.772453
  C      -6.615204     -1.788835      7.542898
  C      -1.205381     -3.502902      7.556175
  C      -2.536648     -2.838670      7.193841
  C      -3.693423     -3.752272      6.774132
  C      -4.247287     -4.569346      7.952187
  N      -5.400685     -5.313749      7.482453
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  C      -6.967906     -7.150495      7.667463
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  C      -7.498961     -8.110354      9.841443
  C      -6.593279     -7.225085     10.438171
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  C      -5.873923     -6.299941      9.665925
  H      -2.033654     -1.638568     -1.603449
  H      -2.420353     -0.818681     -0.068258
  H      -3.724458     -1.508899     -1.056336
  H      -1.485694     -3.109535      0.356948
  H      -2.762723     -3.831451     -0.639454
  H      -3.273026     -2.110753      1.822812
  H      -5.106569     -3.138107     -0.200683
  H      -5.398513     -3.944850      1.373994
  H      -5.436216     -1.727140      2.396848
  H      -6.553688     -2.039336     -1.182988
  H      -8.203793     -0.515952     -2.180091
  H      -9.252051      1.298483     -0.843682
  H      -9.697463      2.534707      1.075888
  H      -6.890481      0.064924      2.567533
  H     -10.361556     -5.335439      1.895692
  H     -10.129373     -3.929769      2.943641
  H     -10.115367     -5.559450      3.644021
  H      -7.965251     -4.360824      1.779593
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  H      -7.917333     -5.444866      4.647799
  H      -8.610847     -3.062964      4.128670
  H      -6.953694     -2.765238      3.575858
  H      -6.893789     -3.983347      6.204213
  H      -7.789941     -0.840506      4.467249
  H      -7.523712      1.383813      5.500760
  H      -6.648262      1.632398      7.822446
  H      -5.704349      0.869376      9.851684
  H      -6.377500     -2.685533      8.118518
  H      -0.713270     -3.931718      6.673223
  H      -1.319916     -4.308777      8.301672
  H      -0.519111     -2.762019      7.982054
  H      -2.896158     -2.244653      8.049290
  H      -2.378319     -2.124164      6.369917
  H      -4.505892     -3.081195      6.480855
  H      -3.485819     -5.235609      8.396186
  H      -4.544306     -3.864649      8.745076
  H      -5.309265     -5.558986      6.491428
  H      -7.125529     -7.109328      6.591790
  H      -8.388117     -8.728496      7.978664
  H      -8.051668     -8.835174     10.443387
  H      -7.291356     -8.045764     12.527322
  H      -5.177507     -5.610973     10.156252
  N      -4.545411     -2.299684      3.981011
  H      -3.690406     -1.752917      3.798729
  H      -4.970037     -1.881210      4.810654
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.444211162629
  N      -3.147917     -4.155249      2.209688
  C      -2.702814     -5.403256      1.611434
  C      -2.418456     -6.399886      2.716879
  N      -3.572657     -6.464570      3.642505
  C      -4.701649     -7.241050      3.086627
  C      -5.996102     -6.768285      3.716031
  N      -6.072637     -5.307977      3.678542
  Mo     -4.319858     -4.365823      3.826074
  N      -3.458602     -4.602236      5.596613
  C      -2.578085     -5.754988      5.749471
  C      -3.171066     -6.928086      4.989745
  H      -2.454172     -6.048799      6.804768
  H      -1.558701     -5.539555      5.373880
  H      -4.070471     -7.285816      5.509638
  H      -2.464233     -7.773308      4.910522
  H      -6.836225     -7.237951      3.170800
  H      -6.075135     -7.143105      4.757998
  H      -4.738646     -7.037206      2.008214
  H      -4.544242     -8.324682      3.231881
  H      -1.774816     -5.272366      1.026522
  H      -3.449225     -5.818305      0.898528
  H      -1.552836     -6.052122      3.297602
  H      -2.184544     -7.402290      2.315062
  C      -2.657959     -1.679752     -0.711259
  C      -2.535479     -3.011823      0.035254
  C      -3.445551     -3.063963      1.270931
  C      -4.963609     -3.047402      0.880912
  N      -5.601045     -1.848951      1.372401
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  C      -7.908125     -0.372399     -1.115162
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  S      -8.855321      1.999897      2.056415
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  C      -8.269377     -5.057100      2.530973
  C      -7.456330     -4.837392      3.831404
  C      -7.568027     -3.381002      4.267173
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  C      -3.686992     -3.752415      6.764797
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  N      -5.396698     -5.295399      7.483777
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  C      -6.564711     -7.212565     10.437549
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  C      -5.862414     -6.284225      9.657406
  H      -2.016466     -1.660626     -1.601349
  H      -2.363319     -0.841258     -0.070595
  H      -3.689292     -1.489205     -1.038084
  H      -1.489285     -3.156795      0.351299
  H      -2.779956     -3.842942     -0.641192
  H      -3.269743     -2.124770      1.814556
  H      -5.100741     -3.139060     -0.201659
  H      -5.401799     -3.950454      1.363893
  H      -5.440802     -1.739404      2.394108
  H      -6.528170     -2.021443     -1.202209
  H      -8.189915     -0.489130     -2.164949
  H      -9.241111      1.312495     -0.801936
  H      -9.677913      2.539558      1.134989
  H      -6.888354      0.050898      2.590615
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  H     -10.115715     -3.931055      2.883777
  H     -10.125501     -5.562791      3.574954
  H      -7.918046     -4.333598      1.768882
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  H      -7.933102     -5.452057      4.633150
  H      -8.614591     -3.067273      4.136315
  H      -6.960533     -2.755597      3.593741
  H      -6.912201     -3.982835      6.215864
  H      -7.823631     -0.861524      4.488185
  H      -7.573596      1.358511      5.513268
  H      -6.697643      1.625384      7.822288
  H      -5.668456      0.895040      9.813548
  H      -6.414587     -2.676635      8.144310
  H      -0.703749     -3.916880      6.648606
  H      -1.315349     -4.292966      8.270229
  H      -0.518951     -2.740014      7.965226
  H      -2.892542     -2.240102      8.033294
  H      -2.380874     -2.119034      6.353936
  H      -4.503646     -3.083194      6.472549
  H      -3.476708     -5.245178      8.385864
  H      -4.517855     -3.860975      8.746631
  H      -5.314771     -5.541614      6.495202
  H      -7.130715     -7.094616      6.590768
  H      -8.367424     -8.720564      7.989120
  H      -8.003553     -8.826957     10.455848
  H      -7.279643     -8.002350     12.535034
  H      -5.168210     -5.594808     10.139508
  N      -4.546561     -2.303031      3.984099
  H      -3.710781     -1.753856      3.827210
  H      -5.005895     -1.911488      4.822311
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.445022910225
  N      -3.143185     -4.156735      2.216641
  C      -2.703879     -5.410644      1.622284
  C      -2.425928     -6.407007      2.730013
  N      -3.581321     -6.463862      3.655739
  C      -4.712589     -7.237004      3.099446
  C      -6.007939     -6.752636      3.722398
  N      -6.073979     -5.297247      3.688681
  Mo     -4.319077     -4.360226      3.832789
  N      -3.464208     -4.591415      5.606781
  C      -2.588733     -5.746156      5.766546
  C      -3.183674     -6.922230      5.008729
  H      -2.468269     -6.033955      6.823620
  H      -1.569585     -5.536625      5.392514
  H      -4.085825     -7.274964      5.528103
  H      -2.478080     -7.770525      4.935577
  H      -6.844712     -7.208219      3.173333
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  H      -4.742982     -7.039054      2.017929
  H      -4.561548     -8.321513      3.251525
  H      -1.775171     -5.286996      1.036591
  H      -3.452253     -5.823072      0.910595
  H      -1.558873     -6.063286      3.310048
  H      -2.197083     -7.411563      2.330033
  C      -2.671454     -1.714275     -0.735849
  C      -2.524747     -3.029140      0.031311
  C      -3.435700     -3.067891      1.269533
  C      -4.954918     -3.041448      0.880143
  N      -5.581097     -1.835702      1.372129
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  S      -8.859859      1.999946      2.030308
  C      -7.180789     -0.071354      1.534008
  C      -9.771786     -4.930825      2.704820
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  C      -7.455945     -4.822452      3.835273
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  C      -6.550301     -7.263262     10.430285
  S      -6.201131     -7.303850     12.165944
  C      -5.847755     -6.327240      9.662291
  H      -2.023778     -1.702175     -1.625132
  H      -2.397167     -0.855998     -0.099341
  H      -3.707172     -1.549621     -1.074652
  H      -1.476789     -3.152724      0.353210
  H      -2.754585     -3.877932     -0.638062
  H      -3.255713     -2.125669      1.808163
  H      -5.096505     -3.132763     -0.202468
  H      -5.398213     -3.944444      1.361427
  H      -5.409685     -1.718813      2.388444
  H      -6.531207     -2.044414     -1.197926
  H      -8.238719     -0.533738     -2.149435
  H      -9.280466      1.279423     -0.811628
  H      -9.676872      2.534045      1.099145
  H      -6.875271      0.069272      2.575519
  H     -10.293415     -5.291224      1.806116
  H     -10.102359     -3.896438      2.884191
  H     -10.113136     -5.539591      3.562594
  H      -7.899422     -4.304090      1.777474
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  H      -8.622578     -3.059571      4.163979
  H      -6.973109     -2.745308      3.594301
  H      -6.900573     -3.972479      6.204824
  H      -7.776910     -0.835450      4.472295
  H      -7.511110      1.382486      5.505531
  H      -6.662477      1.616162      7.843398
  H      -5.710844      0.859433      9.864018
  H      -6.395135     -2.687170      8.134194
  H      -0.727183     -3.859843      6.644213
  H      -1.312550     -4.251275      8.269855
  H      -0.534386     -2.697137      7.959633
  H      -2.922578     -2.211931      8.050589
  H      -2.411563     -2.073310      6.367270
  H      -4.531878     -3.075569      6.471988
  H      -3.481034     -5.209538      8.402316
  H      -4.549194     -3.840274      8.737061
  H      -5.321663     -5.545189      6.500450
  H      -7.141619     -7.084599      6.590502
  H      -8.377059     -8.722771      7.967691
  H      -8.015257     -8.869789     10.415928
  H      -7.221243     -8.115300     12.503290
  H      -5.154519     -5.648389     10.147723
  N      -4.550815     -2.296549      3.981324
  H      -3.703015     -1.744410      3.827953
  H      -4.996737     -1.893642      4.804920
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.444547773168
  N      -3.140862     -4.146940      2.226967
  C      -2.699525     -5.398150      1.630275
  C      -2.422534     -6.395570      2.735480
  N      -3.579081     -6.456958      3.658806
  C      -4.708268     -7.233279      3.101469
  C      -6.003545     -6.755119      3.724512
  N      -6.075449     -5.297383      3.683124
  Mo     -4.321090     -4.356970      3.835392
  N      -3.472662     -4.589373      5.611980
  C      -2.593173     -5.740836      5.771679
  C      -3.183237     -6.915363      5.010479
  H      -2.473984     -6.030138      6.827305
  H      -1.573782     -5.527600      5.400390
  H      -4.085832     -7.271149      5.525927
  H      -2.476028     -7.761223      4.937994
  H      -6.840044     -7.220720      3.176591
  H      -6.090791     -7.125960      4.765090
  H      -4.739741     -7.037307      2.021048
  H      -4.555052     -8.316964      3.254129
  H      -1.769454     -5.271989      1.047237
  H      -3.446550     -5.810065      0.917096
  H      -1.556509     -6.051399      3.317243
  H      -2.191512     -7.397974      2.334074
  C      -2.656559     -1.684928     -0.702491
  C      -2.517827     -3.006038      0.050551
  C      -3.431003     -3.055690      1.284166
  C      -4.947895     -3.033782      0.884137
  N      -5.579987     -1.834739      1.376574
  C      -6.581394     -1.109690      0.780982
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  C      -7.971081     -0.437576     -1.108745
  C      -8.569122      0.584075     -0.369864
  C      -8.178786      0.746509      0.975806
  S      -8.902729      1.984026      2.030642
  C      -7.200874     -0.081264      1.535559
  C      -9.770472     -4.916529      2.668856
  C      -8.254603     -5.021329      2.500856
  C      -7.463916     -4.823386      3.813523
  C      -7.578279     -3.376382      4.262296
  N      -7.138236     -3.179722      5.625483
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  C      -7.195615      0.488643      6.082243
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  C      -6.389620     -0.556083      8.094224
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  C      -6.570696     -1.816342      7.520398
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  N      -5.418262     -5.314255      7.492822
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  C      -6.564687     -7.261135     10.434665
  S      -6.199428     -7.302391     12.173523
  C      -5.855079     -6.329554      9.665145
  H      -2.013075     -1.664547     -1.591842
  H      -2.373923     -0.837251     -0.062036
  H      -3.690214     -1.513032     -1.034236
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  H      -5.408151     -1.714972      2.395701
  H      -6.585085     -2.072608     -1.160464
  H      -8.274159     -0.578795     -2.148907
  H      -9.320082      1.239276     -0.820737
  H      -9.734205      2.507053      1.097976
  H      -6.877685      0.069749      2.560879
  H     -10.289460     -5.271467      1.768046
  H     -10.102983     -3.878041      2.852182
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  H      -7.894745     -4.291207      1.756564
  H      -8.004467     -6.016624      2.097623
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  H      -8.631682     -3.063790      4.157018
  H      -6.985086     -2.747740      3.576749
  H      -6.914926     -4.000953      6.199072
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  H      -7.458120      1.389617      5.512997
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  H      -0.733799     -3.835705      6.649127
  H      -1.333008     -4.246070      8.272315
  H      -0.563437     -2.671266      7.981305
  H      -2.943196     -2.209076      8.052704
  H      -2.438083     -2.075827      6.377766
  H      -4.551480     -3.078050      6.479970
  H      -3.497492     -5.218132      8.399114
  H      -4.569920     -3.856421      8.748897
  H      -5.332325     -5.550713      6.500920
  H      -7.160936     -7.079495      6.616484
  H      -8.429117     -8.713182      7.978411
  H      -8.030656     -8.856831     10.443866
  H      -7.226584     -8.115547     12.509556
  H      -5.140447     -5.652310     10.156817
  N      -4.556657     -2.297937      3.980383
  H      -3.699139     -1.748732      3.837379
  H      -5.028785     -1.900960      4.795385
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.445356172583
  N      -3.140523     -4.155063      2.218417
  C      -2.703365     -5.406249      1.618487
  C      -2.422020     -6.404907      2.723293
  N      -3.574745     -6.465916      3.651099
  C      -4.705865     -7.243869      3.100055
  C      -5.999508     -6.766377      3.727521
  N      -6.074838     -5.303346      3.680744
  Mo     -4.318293     -4.365773      3.827037
  N      -3.461514     -4.594849      5.600189
  C      -2.583023     -5.748485      5.759500
  C      -3.175757     -6.923367      5.001934
  H      -2.461185     -6.037236      6.816096
  H      -1.563343     -5.536269      5.384770
  H      -4.077240     -7.278038      5.520425
  H      -2.469239     -7.770028      4.928439
  H      -6.839351     -7.239809      3.180976
  H      -6.079907     -7.135615      4.773954
  H      -4.742613     -7.049565      2.018872
  H      -4.550420     -8.328032      3.254518
  H      -1.775553     -5.280522      1.031636
  H      -3.454413     -5.816923      0.907853
  H      -1.553635     -6.061152      3.302739
  H      -2.193000     -7.408030      2.320100
  C      -2.643623     -1.672847     -0.693902
  C      -2.515924     -3.002187      0.050113
  C      -3.432873     -3.060395      1.281699
  C      -4.948792     -3.042439      0.878845
  N      -5.585428     -1.848619      1.373960
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  C      -7.005010     -1.285021     -0.553526
  C      -7.957872     -0.425394     -1.098153
  C      -8.551215      0.595468     -0.350162
  C      -8.159932      0.748057      0.992896
  S      -8.862091      1.985938      2.046611
  C      -7.195610     -0.089115      1.549530
  C      -9.776978     -4.913745      2.660695
  C      -8.260551     -5.030544      2.498760
  C      -7.462649     -4.826248      3.809043
  C      -7.574866     -3.373675      4.249777
  N      -7.150521     -3.175245      5.623108
  C      -7.075813     -1.935186      6.205518
  C      -7.418455     -0.763067      5.492903
  C      -7.261460      0.487510      6.091781
  C      -6.772223      0.625971      7.390259
  C      -6.456389     -0.539602      8.112572
  S      -5.847922     -0.493780      9.783674
  C      -6.618212     -1.801548      7.536237
  C      -1.201174     -3.471205      7.524809
  C      -2.541213     -2.819084      7.178075
  C      -3.696304     -3.741794      6.767345
  C      -4.247588     -4.557471      7.951434
  N      -5.408800     -5.296400      7.488884
  C      -6.051267     -6.240787      8.273707
  C      -6.988258     -7.123734      7.683751
  C      -7.687516     -8.029464      8.475109
  C      -7.483141     -8.104658      9.855031
  C      -6.553347     -7.234874     10.443805
  S      -6.187540     -7.269585     12.181008
  C      -5.842293     -6.305927      9.667811
  H      -1.993287     -1.646711     -1.580504
  H      -2.360603     -0.832926     -0.045588
  H      -3.675624     -1.492774     -1.029336
  H      -1.469471     -3.139109      0.372007
  H      -2.752262     -3.833896     -0.632285
  H      -3.259548     -2.124730      1.834592
  H      -5.075751     -3.125513     -0.212285
  H      -5.391380     -3.948563      1.351490
  H      -5.417278     -1.737647      2.396800
  H      -6.574512     -2.068770     -1.172420
  H      -8.255776     -0.559234     -2.141320
  H      -9.291846      1.257970     -0.797868
  H      -9.692266      2.517903      1.121691
  H      -6.877996      0.054080      2.582027
  H     -10.302141     -5.271569      1.765092
  H     -10.101602     -3.876920      2.829620
  H     -10.120292     -5.511669      3.516945
  H      -7.898004     -4.310909      1.748311
  H      -8.018603     -6.029275      2.109723
  H      -7.957164     -5.442280      4.597181
  H      -8.625580     -3.059618      4.128007
  H      -6.971906     -2.747227      3.573316
  H      -6.923259     -3.987645      6.194657
  H      -7.809929     -0.838451      4.483691
  H      -7.539972      1.375874      5.528517
  H      -6.655840      1.613216      7.842841
  H      -5.681019      0.850519      9.848829
  H      -6.379476     -2.702469      8.107174
  H      -0.710991     -3.888296      6.634323
  H      -1.301707     -4.282808      8.263662
  H      -0.519767     -2.724232      7.951790
  H      -2.896427     -2.229049      8.036972
  H      -2.396193     -2.102792      6.356029
  H      -4.515015     -3.072682      6.473216
  H      -3.486356     -5.231663      8.393709
  H      -4.539599     -3.848367      8.747313
  H      -5.329075     -5.538467      6.495820
  H      -7.170775     -7.069699      6.607906
  H      -8.409179     -8.693127      8.011203
  H      -8.029123     -8.830331     10.462287
  H      -7.211597     -8.077411     12.536262
  H      -5.139681     -5.629871     10.142344
  N      -4.559435     -2.300633      3.976567
  H      -3.709087     -1.739062      3.820427
  H      -5.011285     -1.892259      4.799440
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.444840308470
  N      -3.139899     -4.168470      2.214310
  C      -2.710345     -5.427065      1.620833
  C      -2.437857     -6.424182      2.730251
  N      -3.592682     -6.472253      3.657137
  C      -4.728689     -7.240425      3.104434
  C      -6.022695     -6.746660      3.724668
  N      -6.079077     -5.291181      3.691756
  Mo     -4.320627     -4.364041      3.827289
  N      -3.461657     -4.593757      5.598899
  C      -2.595832     -5.754509      5.763299
  C      -3.198622     -6.928551      5.011106
  H      -2.477152     -6.037802      6.821789
  H      -1.575543     -5.554928      5.386865
  H      -4.103238     -7.274294      5.531450
  H      -2.498059     -7.781391      4.940867
  H      -6.861368     -7.195053      3.173014
  H      -6.119622     -7.121486      4.761378
  H      -4.756757     -7.048437      2.021830
  H      -4.583511     -8.324775      3.262686
  H      -1.781437     -5.311575      1.033350
  H      -3.463498     -5.834348      0.910891
  H      -1.567809     -6.086283      3.309350
  H      -2.215578     -7.430672      2.330071
  C      -2.636177     -1.726113     -0.735587
  C      -2.506313     -3.044204      0.033125
  C      -3.424592     -3.077011      1.266893
  C      -4.941165     -3.043318      0.869536
  N      -5.565104     -1.837399      1.364278
  C      -6.556570     -1.109634      0.778468
  C      -6.990672     -1.280843     -0.556877
  C      -7.964127     -0.427244     -1.083335
  C      -8.553770      0.589126     -0.332906
  C      -8.141209      0.744495      0.995671
  S      -8.861289      1.976264      2.068314
  C      -7.166488     -0.087153      1.544032
  C      -9.747918     -4.892318      2.616119
  C      -8.224284     -5.000106      2.486744
  C      -7.458413     -4.809581      3.815057
  C      -7.573960     -3.361146      4.272609
  N      -7.148747     -3.171445      5.645955
  C      -7.091896     -1.934610      6.239920
  C      -7.431999     -0.766792      5.521529
  C      -7.289193      0.479173      6.124489
  C      -6.821510      0.616405      7.436129
  C      -6.513020     -0.544436      8.166529
  S      -5.930381     -0.496785      9.852516
  C      -6.659621     -1.802206      7.586920
  C      -1.198848     -3.459046      7.505239
  C      -2.540702     -2.811746      7.172538
  C      -3.691912     -3.736713      6.760909
  C      -4.244588     -4.533456      7.945730
  N      -5.405642     -5.277626      7.485837
  C      -6.037793     -6.226705      8.269636
  C      -6.970508     -7.107390      7.680514
  C      -7.659308     -8.020212      8.465771
  C      -7.440503     -8.103372      9.845073
  C      -6.515053     -7.235507     10.433112
  S      -6.138902     -7.281879     12.162160
  C      -5.827658     -6.300959      9.650110
  H      -1.981070     -1.721195     -1.622567
  H      -2.357777     -0.869850     -0.095461
  H      -3.670051     -1.550478     -1.081722
  H      -1.460887     -3.178608      0.360029
  H      -2.739539     -3.890533     -0.638896
  H      -3.242730     -2.136105      1.807586
  H      -5.071681     -3.128566     -0.212993
  H      -5.390432     -3.947415      1.341491
  H      -5.395633     -1.731387      2.383129
  H      -6.547290     -2.062039     -1.190402
  H      -8.273002     -0.561290     -2.121637
  H      -9.311689      1.247170     -0.766285
  H      -9.703198      2.508967      1.150171
  H      -6.854008      0.058115      2.587080
  H     -10.242750     -5.245928      1.699855
  H     -10.076415     -3.861229      2.787763
  H     -10.124233     -5.501918      3.459656
  H      -7.837713     -4.267590      1.751491
  H      -7.970069     -5.995790      2.085935
  H      -7.963778     -5.433955      4.586867
  H      -8.625628     -3.051041      4.154243
  H      -6.976180     -2.724499      3.600931
  H      -6.922423     -3.973832      6.206459
  H      -7.798180     -0.837013      4.489410
  H      -7.550954      1.371123      5.542750
  H      -6.711863      1.601259      7.886730
  H      -5.783083      0.841059      9.915459
  H      -6.420858     -2.695592      8.157174
  H      -0.709802     -3.864712      6.608368
  H      -1.295033     -4.274276      8.232379
  H      -0.522321     -2.709392      7.941758
  H      -2.899523     -2.232038      8.043804
  H      -2.402893     -2.082026      6.355937
  H      -4.504482     -3.071022      6.460395
  H      -3.485492     -5.195664      8.401539
  H      -4.532679     -3.816591      8.724943
  H      -5.329056     -5.516324      6.495638
  H      -7.166053     -7.046034      6.601937
  H      -8.389940     -8.684534      7.992147
  H      -7.975517     -8.833985     10.448335
  H      -7.153348     -8.091403     12.522892
  H      -5.111345     -5.624361     10.135470
  N      -4.553298     -2.296932      3.975697
  H      -3.712030     -1.738087      3.841006
  H      -5.023181     -1.905945      4.800774
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.445693182954
  N      -3.145289     -4.160486      2.226837
  C      -2.714456     -5.414798      1.627510
  C      -2.438936     -6.415472      2.731424
  N      -3.591719     -6.469258      3.659573
  C      -4.727420     -7.240156      3.107191
  C      -6.021435     -6.752618      3.729873
  N      -6.083326     -5.296078      3.697314
  Mo     -4.325582     -4.365798      3.835890
  N      -3.465721     -4.594258      5.605500
  C      -2.591715     -5.750570      5.764657
  C      -3.192424     -6.926072      5.011387
  H      -2.467927     -6.036528      6.821380
  H      -1.572770     -5.543576      5.386343
  H      -4.094370     -7.275704      5.532497
  H      -2.489774     -7.775868      4.938461
  H      -6.860250     -7.205734      3.178621
  H      -6.114116     -7.128133      4.766658
  H      -4.758987     -7.045573      2.026411
  H      -4.579569     -8.323811      3.261648
  H      -1.786307     -5.294741      1.040391
  H      -3.468159     -5.820431      0.917038
  H      -1.568041     -6.078150      3.310039
  H      -2.216436     -7.419277      2.327209
  C      -2.633692     -1.697185     -0.698356
  C      -2.508981     -3.021868      0.055620
  C      -3.429992     -3.066613      1.285332
  C      -4.944618     -3.036492      0.880916
  N      -5.570183     -1.833361      1.377060
  C      -6.571469     -1.111608      0.787920
  C      -7.011215     -1.292803     -0.545731
  C      -7.977666     -0.441433     -1.084759
  C      -8.563422      0.582454     -0.341253
  C      -8.153903      0.746795      0.992982
  S      -8.854024      1.989278      2.049601
  C      -7.180919     -0.082364      1.547970
  C      -9.755125     -4.895955      2.607834
  C      -8.232517     -5.007775      2.484517
  C      -7.466824     -4.815106      3.814352
  C      -7.586762     -3.367235      4.266723
  N      -7.157698     -3.169346      5.634417
  C      -7.082601     -1.930263      6.214280
  C      -7.417825     -0.757606      5.494637
  C      -7.257400      0.491458      6.087873
  C      -6.772293      0.628419      7.386036
  C      -6.462104     -0.535254      8.110993
  S      -5.848200     -0.485217      9.769152
  C      -6.629645     -1.796708      7.544591
  C      -1.202955     -3.444632      7.511693
  C      -2.549270     -2.799336      7.177469
  C      -3.702459     -3.736616      6.769021
  C      -4.252056     -4.550955      7.954059
  N      -5.415627     -5.295190      7.496330
  C      -6.043829     -6.247930      8.279328
  C      -6.974899     -7.129768      7.688492
  C      -7.663211     -8.046130      8.471851
  C      -7.446560     -8.131745      9.851189
  C      -6.518497     -7.263090     10.445262
  S      -6.145254     -7.309000     12.174182
  C      -5.824136     -6.324891      9.670851
  H      -1.981708     -1.683530     -1.583553
  H      -2.350564     -0.851053     -0.053641
  H      -3.665243     -1.515124     -1.039288
  H      -1.464317     -3.161033      0.382835
  H      -2.743894     -3.859129     -0.623448
  H      -3.252403     -2.129719      1.833021
  H      -5.069809     -3.115324     -0.205988
  H      -5.394393     -3.943492      1.347975
  H      -5.399877     -1.724195      2.397300
  H      -6.582862     -2.079318     -1.163573
  H      -8.289573     -0.583426     -2.122015
  H      -9.315010      1.238821     -0.784077
  H      -9.679414      2.524138      1.122717
  H      -6.856002      0.071603      2.580352
  H     -10.254312     -5.248953      1.689096
  H     -10.078542     -3.859294      2.777387
  H     -10.130932     -5.504115      3.451875
  H      -7.845184     -4.277932      1.749415
  H      -7.980558     -6.003882      2.088626
  H      -7.975225     -5.437511      4.587222
  H      -8.640169     -3.061588      4.151117
  H      -6.990586     -2.731426      3.590505
  H      -6.944139     -3.983244      6.208235
  H      -7.797245     -0.827846      4.473354
  H      -7.517210      1.387882      5.507116
  H      -6.647722      1.615865      7.828028
  H      -5.683362      0.860815      9.830663
  H      -6.395605     -2.695894      8.118318
  H      -0.720570     -3.855127      6.619102
  H      -1.293996     -4.254989      8.245581
  H      -0.522875     -2.697584      7.936714
  H      -2.911564     -2.214714      8.045145
  H      -2.411025     -2.071309      6.359155
  H      -4.530358     -3.071127      6.471537
  H      -3.487315     -5.220134      8.397939
  H      -4.542965     -3.840269      8.743159
  H      -5.340058     -5.529141      6.504419
  H      -7.161496     -7.067417      6.618249
  H      -8.386716     -8.710400      8.001459
  H      -7.984356     -8.864625     10.450947
  H      -7.168618     -8.124850     12.520620
  H      -5.120542     -5.648586     10.149506
  N      -4.567600     -2.305433      3.992021
  H      -3.726085     -1.744155      3.866729
  H      -5.045937     -1.919182      4.809401
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.444141355290
  N      -3.138060     -4.163840      2.222758
  C      -2.709571     -5.419653      1.627363
  C      -2.436097     -6.416524      2.735876
  N      -3.588707     -6.468141      3.663864
  C      -4.723346     -7.243900      3.117467
  C      -6.013823     -6.757044      3.741553
  N      -6.080363     -5.291920      3.683443
  Mo     -4.320889     -4.364055      3.826912
  N      -3.468134     -4.587342      5.602141
  C      -2.595413     -5.742906      5.769174
  C      -3.193779     -6.918695      5.018047
  H      -2.475405     -6.024841      6.827428
  H      -1.575348     -5.538270      5.393724
  H      -4.097979     -7.264555      5.537506
  H      -2.492547     -7.770556      4.951314
  H      -6.855077     -7.231028      3.195795
  H      -6.097264     -7.118992      4.792018
  H      -4.758200     -7.058874      2.034917
  H      -4.573907     -8.327806      3.280810
  H      -1.780762     -5.302250      1.040853
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  H      -1.565488     -6.076751      3.313959
  H      -2.213199     -7.422210      2.335646
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  C      -8.006894     -0.482275     -1.081657
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  C      -6.534393     -7.241540     10.436904
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  H      -1.958969     -1.662308     -1.564456
  H      -2.305536     -0.851395     -0.033488
  H      -3.628907     -1.488533     -1.007366
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  H      -2.737046     -3.840890     -0.622924
  H      -3.241481     -2.133318      1.838241
  H      -5.040982     -3.110832     -0.227349
  H      -5.384321     -3.944850      1.324313
  H      -5.393138     -1.734222      2.384764
  H      -6.604366     -2.108642     -1.154436
  H      -8.319234     -0.629867     -2.116059
  H      -9.363779      1.186979     -0.779692
  H      -9.730387      2.477717      1.136304
  H      -6.885624      0.045072      2.574268
  H     -10.242944     -5.177468      1.675396
  H     -10.073010     -3.795282      2.770108
  H     -10.096033     -5.453037      3.423365
  H      -7.851412     -4.235503      1.721826
  H      -7.979329     -5.968647      2.037296
  H      -7.991581     -5.431979      4.540101
  H      -8.630852     -3.045649      4.131598
  H      -6.983013     -2.727527      3.565169
  H      -6.939175     -3.994999      6.178267
  H      -7.792170     -0.822497      4.492724
  H      -7.507208      1.380768      5.562251
  H      -6.626645      1.584181      7.887492
  H      -5.721528      0.776836      9.921012
  H      -6.370373     -2.739942      8.092788
  H      -0.720696     -3.839693      6.593573
  H      -1.304359     -4.278382      8.227054
  H      -0.543311     -2.695060      7.944141
  H      -2.901622     -2.226486      8.036910
  H      -2.426883     -2.091645      6.359346
  H      -4.523812     -3.065329      6.469925
  H      -3.489405     -5.206625      8.393628
  H      -4.547515     -3.832549      8.741550
  H      -5.342672     -5.525714      6.500139
  H      -7.216940     -7.036169      6.623481
  H      -8.447216     -8.663306      8.033108
  H      -8.020761     -8.821136     10.473546
  H      -7.110966     -8.127230     12.538239
  H      -5.098936     -5.645099     10.136531
  N      -4.560631     -2.296420      3.964803
  H      -3.700126     -1.735225      3.825773
  H      -5.030572     -1.884936      4.771933
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.446028413358
  N      -3.138098     -4.166697      2.224886
  C      -2.711614     -5.424549      1.628772
  C      -2.441053     -6.423534      2.736560
  N      -3.595080     -6.472219      3.663726
  C      -4.731455     -7.243450      3.114183
  C      -6.024715     -6.751157      3.733809
  N      -6.084551     -5.289599      3.689742
  Mo     -4.323566     -4.365938      3.829311
  N      -3.467356     -4.590989      5.602378
  C      -2.599826     -5.750797      5.769537
  C      -3.202213     -6.925123      5.018405
  H      -2.481608     -6.032879      6.828063
  H      -1.578789     -5.550800      5.393965
  H      -4.107901     -7.268742      5.537568
  H      -2.502788     -7.778724      4.951303
  H      -6.864628     -7.211244      3.181102
  H      -6.117991     -7.120576      4.777533
  H      -4.761314     -7.057523      2.030820
  H      -4.585900     -8.327844      3.277539
  H      -1.781930     -5.309795      1.042261
  H      -3.466018     -5.829301      0.918589
  H      -1.570008     -6.087260      3.315821
  H      -2.220373     -7.429357      2.334736
  C      -2.613238     -1.698755     -0.695560
  C      -2.490832     -3.023136      0.057414
  C      -3.417311     -3.070260      1.283828
  C      -4.930003     -3.039051      0.869551
  N      -5.559038     -1.840957      1.366850
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  C      -8.001304     -0.472774     -1.070783
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  C      -7.584087     -3.356004      4.250624
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  C      -5.812758     -6.316577      9.663477
  H      -1.954532     -1.682218     -1.579083
  H      -2.334781     -0.852525     -0.045792
  H      -3.644827     -1.519811     -1.042400
  H      -1.446615     -3.160083      0.388723
  H      -2.722463     -3.860186     -0.625064
  H      -3.240350     -2.134861      1.836491
  H      -5.045558     -3.113105     -0.222843
  H      -5.384730     -3.946448      1.329690
  H      -5.389839     -1.736883      2.389988
  H      -6.589724     -2.101208     -1.161565
  H      -8.316931     -0.618521     -2.106587
  H      -9.353693      1.197292     -0.760905
  H      -9.727925      2.483612      1.153300
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  H     -10.067641     -3.814385      2.721855
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  H      -8.637979     -3.044552      4.138705
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  H      -6.940598     -3.983393      6.187176
  H      -7.805616     -0.822614      4.493818
  H      -7.532683      1.383257      5.555318
  H      -6.658556      1.598378      7.879720
  H      -5.701122      0.824645      9.882606
  H      -6.380535     -2.714694      8.107528
  H      -0.709664     -3.848785      6.605884
  H      -1.290292     -4.268163      8.231913
  H      -0.524263     -2.694668      7.939024
  H      -2.900829     -2.222493      8.037794
  H      -2.413980     -2.081309      6.355753
  H      -4.519726     -3.064028      6.465139
  H      -3.494171     -5.206074      8.400579
  H      -4.548505     -3.824557      8.739578
  H      -5.344759     -5.517517      6.497630
  H      -7.189657     -7.033352      6.630001
  H      -8.420501     -8.671181      8.020021
  H      -7.986237     -8.838076     10.470543
  H      -7.122147     -8.130982     12.529550
  H      -5.091559     -5.648182     10.139844
  N      -4.564460     -2.298814      3.974621
  H      -3.714036     -1.734569      3.838503
  H      -5.033116     -1.896498      4.791715
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.444831908623
  N      -3.149606     -4.168440      2.228163
  C      -2.725859     -5.424606      1.628101
  C      -2.454091     -6.427128      2.731432
  N      -3.605717     -6.474929      3.660902
  C      -4.745812     -7.239979      3.109237
  C      -6.039588     -6.745245      3.728402
  N      -6.090849     -5.290993      3.706341
  Mo     -4.330591     -4.369416      3.836633
  N      -3.463104     -4.595306      5.601037
  C      -2.595806     -5.756157      5.760451
  C      -3.206138     -6.930732      5.012751
  H      -2.470290     -6.039927      6.817575
  H      -1.576754     -5.555820      5.378247
  H      -4.108717     -7.273563      5.536981
  H      -2.509041     -7.784761      4.940449
  H      -6.878036     -7.184921      3.170859
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  H      -4.604144     -8.323491      3.264341
  H      -1.797765     -5.309182      1.040286
  H      -3.482736     -5.825647      0.918244
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  H      -2.237670     -7.431772      2.325828
  C      -2.593344     -1.699346     -0.684096
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  C      -3.426897     -3.072686      1.287630
  C      -4.938264     -3.033076      0.876684
  N      -5.557824     -1.825595      1.375958
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  C      -9.730280     -4.862384      2.553648
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  C      -6.491150     -7.260920     10.443033
  S      -6.088015     -7.307616     12.176240
  C      -5.802162     -6.319640      9.667781
  H      -1.946517     -1.693352     -1.568273
  H      -2.288448     -0.866881     -0.041127
  H      -3.616915     -1.488996     -1.018157
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  H      -2.749961     -3.859579     -0.618947
  H      -3.246595     -2.137426      1.836208
  H      -5.055408     -3.104792     -0.208238
  H      -5.395777     -3.941042      1.332811
  H      -5.387858     -1.721431      2.397249
  H      -6.608173     -2.102622     -1.146097
  H      -8.328389     -0.622559     -2.099926
  H      -9.342295      1.205032     -0.764598
  H      -9.677299      2.515924      1.129514
  H      -6.841588      0.078393      2.585791
  H     -10.207035     -5.207373      1.619360
  H     -10.050857     -3.825136      2.722200
  H     -10.133011     -5.474467      3.384616
  H      -7.795503     -4.244647      1.741313
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  H      -7.994035     -5.428988      4.563398
  H      -8.645463     -3.057479      4.149661
  H      -6.996062     -2.716170      3.601819
  H      -6.978218     -3.984953      6.222088
  H      -7.790510     -0.820328      4.462564
  H      -7.519741      1.390709      5.501485
  H      -6.672278      1.615198      7.833797
  H      -5.767638      0.855279      9.862507
  H      -6.427638     -2.692346      8.137530
  H      -0.720104     -3.856770      6.587950
  H      -1.279235     -4.265142      8.215132
  H      -0.509907     -2.713352      7.914292
  H      -2.897710     -2.223818      8.051258
  H      -2.400841     -2.061145      6.356299
  H      -4.518080     -3.065477      6.467053
  H      -3.482645     -5.213213      8.396784
  H      -4.528382     -3.828491      8.736387
  H      -5.347603     -5.512054      6.507794
  H      -7.191101     -7.058536      6.613429
  H      -8.373501     -8.706790      8.030243
  H      -7.952888     -8.863363     10.464069
  H      -7.090986     -8.134929     12.541479
  H      -5.095227     -5.643432     10.137599
  N      -4.575976     -2.310233      3.998255
  H      -3.738794     -1.746537      3.897004
  H      -5.083134     -1.938355      4.807542
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.446312519030
  N      -3.143608     -4.171929      2.227401
  C      -2.720178     -5.431440      1.633242
  C      -2.453149     -6.430184      2.741937
  N      -3.606991     -6.473902      3.668918
  C      -4.746147     -7.240914      3.119202
  C      -6.038901     -6.743356      3.736212
  N      -6.090068     -5.284579      3.699153
  Mo     -4.328714     -4.366019      3.832861
  N      -3.468418     -4.588226      5.602925
  C      -2.604574     -5.750367      5.770901
  C      -3.213591     -6.925134      5.024076
  H      -2.484746     -6.030127      6.829785
  H      -1.583743     -5.554619      5.392647
  H      -4.119509     -7.263610      5.545992
  H      -2.518051     -7.781903      4.958076
  H      -6.878527     -7.192713      3.180624
  H      -6.138672     -7.116253      4.774909
  H      -4.773780     -7.054723      2.036722
  H      -4.605222     -8.324728      3.282052
  H      -1.790097     -5.319938      1.047530
  H      -3.475261     -5.834304      0.922603
  H      -1.580841     -6.096666      3.320708
  H      -2.236045     -7.436932      2.340748
  C      -2.593423     -1.715761     -0.695901
  C      -2.485907     -3.040977      0.060784
  C      -3.416187     -3.076936      1.283316
  C      -4.925897     -3.036240      0.865281
  N      -5.547421     -1.831895      1.363341
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  C      -8.606747      0.531110     -0.313971
  C      -8.181534      0.707297      1.013443
  S      -8.877292      1.946850      2.073266
  C      -7.189356     -0.106984      1.556397
  C      -9.721576     -4.819457      2.521755
  C      -8.201218     -4.952637      2.434425
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  C      -7.588835     -3.350098      4.258185
  N      -7.155410     -3.166884      5.626711
  C      -7.086577     -1.933137      6.219998
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  C      -7.263761      0.487737      6.117234
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  C      -6.477864     -0.555575      8.138422
  S      -5.881970     -0.525471      9.816744
  C      -6.639730     -1.811246      7.555425
  C      -1.201936     -3.440971      7.485726
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  N      -5.415655     -5.277688      7.497750
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  C      -7.664803     -8.023173      8.489847
  C      -7.421831     -8.120035      9.866218
  C      -6.481016     -7.261895     10.446882
  S      -6.074917     -7.322931     12.169011
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  H      -1.937291     -1.709953     -1.578223
  H      -2.305114     -0.871752     -0.050898
  H      -3.620916     -1.523459     -1.041752
  H      -1.445337     -3.189223      0.395350
  H      -2.722724     -3.876806     -0.619145
  H      -3.236783     -2.140690      1.831578
  H      -5.037287     -3.106274     -0.223068
  H      -5.388166     -3.943097      1.318810
  H      -5.378666     -1.730068      2.385186
  H      -6.604913     -2.113437     -1.152758
  H      -8.343648     -0.642304     -2.091682
  H      -9.372757      1.176006     -0.748506
  H      -9.704430      2.483929      1.152043
  H      -6.852779      0.057689      2.583941
  H     -10.197670     -5.155029      1.587558
  H     -10.042109     -3.777874      2.694780
  H     -10.121734     -5.432819      3.348253
  H      -7.788955     -4.214511      1.722085
  H      -7.947246     -5.949120      2.028967
  H      -8.005619     -5.423463      4.533541
  H      -8.642720     -3.043677      4.146513
  H      -6.995003     -2.706202      3.589360
  H      -6.963422     -3.983877      6.197817
  H      -7.800834     -0.819407      4.491427
  H      -7.526040      1.385492      5.548495
  H      -6.664945      1.596378      7.876233
  H      -5.744201      0.818040      9.898533
  H      -6.410632     -2.716647      8.125893
  H      -0.720525     -3.833534      6.578902
  H      -1.285298     -4.265941      8.208276
  H      -0.526026     -2.694694      7.921153
  H      -2.900902     -2.221982      8.045109
  H      -2.420331     -2.065771      6.357278
  H      -4.521310     -3.059171      6.464001
  H      -3.489303     -5.194465      8.399404
  H      -4.542992     -3.815012      8.734379
  H      -5.351223     -5.507594      6.503938
  H      -7.190972     -7.032057      6.636801
  H      -8.402690     -8.680865      8.026139
  H      -7.952986     -8.853527     10.471235
  H      -7.074772     -8.155632     12.527541
  H      -5.076988     -5.652265     10.140368
  N      -4.569869     -2.301304      3.981004
  H      -3.724563     -1.737958      3.861587
  H      -5.053891     -1.908683      4.791479
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.445186539181
  N      -3.135815     -4.173703      2.233816
  C      -2.718538     -5.433288      1.635077
  C      -2.454726     -6.436005      2.741063
  N      -3.608356     -6.479081      3.669175
  C      -4.748869     -7.246506      3.121622
  C      -6.041764     -6.746145      3.736970
  N      -6.093760     -5.281387      3.692234
  Mo     -4.326772     -4.370922      3.831623
  N      -3.469533     -4.594394      5.603605
  C      -2.608563     -5.758710      5.773092
  C      -3.218378     -6.930857      5.024783
  H      -2.491933     -6.039673      6.831932
  H      -1.586018     -5.565269      5.397152
  H      -4.126534     -7.267189      5.544137
  H      -2.524719     -7.788948      4.960056
  H      -6.882941     -7.202958      3.178061
  H      -6.141481     -7.115770      4.782507
  H      -4.775869     -7.065669      2.036857
  H      -4.609328     -8.331715      3.290228
  H      -1.787769     -5.324361      1.048631
  H      -3.476243     -5.831297      0.925095
  H      -1.580998     -6.106541      3.320090
  H      -2.241026     -7.442138      2.337024
  C      -2.584041     -1.681316     -0.658250
  C      -2.469265     -3.010998      0.080159
  C      -3.405911     -3.070091      1.299030
  C      -4.915166     -3.035748      0.868960
  N      -5.546939     -1.843425      1.370245
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  C      -7.052909     -1.354331     -0.514341
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  C      -8.632094      0.498650     -0.304220
  C      -8.204459      0.683713      1.024703
  S      -8.917486      1.926122      2.089864
  C      -7.200929     -0.123629      1.566325
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  C      -8.210493     -4.948233      2.410342
  C      -7.479298     -4.782184      3.765791
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  N      -7.150448     -3.154871      5.602361
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  C      -6.452118     -0.550183      8.121335
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  C      -2.539533     -2.808048      7.167541
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  N      -5.419701     -5.279302      7.500452
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  C      -6.483980     -7.261280     10.451996
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  C      -5.796349     -6.322864      9.666163
  H      -1.915750     -1.655238     -1.536558
  H      -2.310019     -0.842436      0.005137
  H      -3.614679     -1.500642     -1.012964
  H      -1.426541     -3.150302      0.418497
  H      -2.697479     -3.840525     -0.613957
  H      -3.230906     -2.140617      1.863577
  H      -5.016850     -3.098088     -0.230646
  H      -5.376820     -3.946160      1.316497
  H      -5.380030     -1.745621      2.397613
  H      -6.614119     -2.142531     -1.139470
  H      -8.366617     -0.682898     -2.080773
  H      -9.402130      1.138006     -0.741897
  H      -9.765908      2.452332      1.169220
  H      -6.846840      0.047280      2.575594
  H     -10.212138     -5.145771      1.543426
  H     -10.046573     -3.763214      2.617321
  H     -10.155328     -5.391690      3.299337
  H      -7.780441     -4.234453      1.695477
  H      -7.970454     -5.942178      2.033275
  H      -8.021625     -5.411376      4.513909
  H      -8.649683     -3.025639      4.124738
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  H      -6.958598     -3.971584      6.167822
  H      -7.812610     -0.797627      4.491347
  H      -7.533159      1.404983      5.563094
  H      -6.651685      1.606725      7.884862
  H      -5.697232      0.824909      9.876213
  H      -6.366378     -2.710867      8.077807
  H      -0.696524     -3.851407      6.596300
  H      -1.268315     -4.275926      8.221415
  H      -0.504795     -2.698446      7.924303
  H      -2.884441     -2.224008      8.028723
  H      -2.408739     -2.086044      6.349388
  H      -4.519090     -3.059778      6.463472
  H      -3.498624     -5.210643      8.404909
  H      -4.550797     -3.822772      8.746674
  H      -5.358528     -5.509653      6.501390
  H      -7.214653     -7.027878      6.635931
  H      -8.413578     -8.673968      8.053118
  H      -7.967858     -8.848030     10.487740
  H      -7.056108     -8.161125     12.549183
  H      -5.065522     -5.654417     10.140101
  N      -4.568604     -2.302256      3.978586
  H      -3.713992     -1.736559      3.853202
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104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.446549493795
  N      -3.141425     -4.176272      2.229370
  C      -2.722239     -5.436946      1.634766
  C      -2.459473     -6.436812      2.743650
  N      -3.614087     -6.477190      3.669940
  C      -4.754795     -7.241728      3.120175
  C      -6.047438     -6.740404      3.734048
  N      -6.094616     -5.279663      3.696527
  Mo     -4.329881     -4.368236      3.831031
  N      -3.469256     -4.590208      5.600878
  C      -2.611349     -5.755832      5.771409
  C      -3.224826     -6.928083      5.025890
  H      -2.494341     -6.034732      6.830757
  H      -1.589168     -5.565576      5.394107
  H      -4.133286     -7.261100      5.546749
  H      -2.533527     -7.788226      4.962191
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  H      -6.151506     -7.113703      4.773962
  H      -4.779931     -7.058826      2.036748
  H      -4.617328     -8.326146      3.286454
  H      -1.791036     -5.328721      1.049769
  H      -3.478273     -5.837018      0.923814
  H      -1.586445     -6.106355      3.323151
  H      -2.245295     -7.444100      2.342065
  C      -2.565002     -1.702424     -0.674737
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  C      -3.408523     -3.077044      1.288803
  C      -4.916330     -3.034161      0.861877
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  C      -9.714909     -4.795485      2.479310
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  C      -6.465412     -7.257093     10.450872
  S      -6.041633     -7.322727     12.169698
  C      -5.782233     -6.318438      9.665315
  H      -1.910515     -1.692436     -1.556508
  H      -2.266297     -0.869693     -0.025391
  H      -3.588560     -1.497251     -1.015714
  H      -1.435777     -3.194411      0.404379
  H      -2.717847     -3.861127     -0.616393
  H      -3.228757     -2.144004      1.843637
  H      -5.019034     -3.097305     -0.230899
  H      -5.383346     -3.942648      1.307204
  H      -5.372520     -1.734882      2.386938
  H      -6.618178     -2.135792     -1.140796
  H      -8.371407     -0.679436     -2.076541
  H      -9.404753      1.138114     -0.733293
  H      -9.746797      2.456488      1.172359
  H      -6.845101      0.051705      2.580062
  H     -10.179077     -5.130790      1.543284
  H     -10.032879     -3.755655      2.644228
  H     -10.132459     -5.402737      3.300247
  H      -7.763013     -4.206112      1.706687
  H      -7.939908     -5.931306      2.014076
  H      -8.021489     -5.415181      4.509279
  H      -8.647046     -3.033368      4.138170
  H      -6.999298     -2.696966      3.581437
  H      -6.974251     -3.983771      6.189669
  H      -7.799352     -0.808335      4.488546
  H      -7.528575      1.391698      5.560477
  H      -6.669109      1.594145      7.894246
  H      -5.752924      0.810993      9.908334
  H      -6.399345     -2.718850      8.111113
  H      -0.708648     -3.836268      6.573760
  H      -1.276241     -4.272458      8.199102
  H      -0.516406     -2.695797      7.918930
  H      -2.889639     -2.226015      8.038672
  H      -2.414419     -2.071019      6.353192
  H      -4.516091     -3.056948      6.461215
  H      -3.491834     -5.196679      8.399203
  H      -4.540584     -3.814405      8.736235
  H      -5.357199     -5.499370      6.501956
  H      -7.214613     -7.016674      6.644284
  H      -8.416881     -8.662431      8.048617
  H      -7.949110     -8.841648     10.487434
  H      -7.035660     -8.159612     12.539266
  H      -5.058014     -5.653914     10.129926
  N      -4.571006     -2.301890      3.977941
  H      -3.720673     -1.737390      3.863814
  H      -5.063902     -1.908976      4.786016
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.445308646706
  N      -3.148123     -4.179247      2.233979
  C      -2.730686     -5.443204      1.644012
  C      -2.471194     -6.441263      2.755648
  N      -3.625888     -6.475947      3.681772
  C      -4.768591     -7.239399      3.132890
  C      -6.062693     -6.731107      3.742109
  N      -6.101199     -5.272218      3.710103
  Mo     -4.336372     -4.364588      3.837745
  N      -3.473152     -4.577422      5.606674
  C      -2.616159     -5.745229      5.780698
  C      -3.233893     -6.921704      5.040161
  H      -2.497006     -6.020638      6.841043
  H      -1.593774     -5.557697      5.401037
  H      -4.141807     -7.251054      5.564923
  H      -2.543963     -7.784075      4.979246
  H      -6.901962     -7.169441      3.178812
  H      -6.173989     -7.106377      4.778187
  H      -4.791177     -7.057950      2.049131
  H      -4.634527     -8.323357      3.300735
  H      -1.798700     -5.338850      1.060078
  H      -3.487122     -5.842991      0.932356
  H      -1.597419     -6.111646      3.334625
  H      -2.259778     -7.450269      2.356457
  C      -2.577697     -1.750131     -0.707815
  C      -2.467645     -3.065226      0.067684
  C      -3.410508     -3.086757      1.284477
  C      -4.915910     -3.036032      0.857904
  N      -5.529376     -1.827699      1.359303
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  C      -8.638354      0.490688     -0.291380
  C      -8.190901      0.682162      1.024782
  S      -8.853820      1.926735      2.067534
  C      -7.189695     -0.119589      1.563940
  C      -9.694989     -4.738620      2.437474
  C      -8.177282     -4.901670      2.398828
  C      -7.477200     -4.766031      3.774209
  C      -7.595671     -3.328413      4.258604
  N      -7.159744     -3.155202      5.628149
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  C      -7.268749      0.493366      6.130304
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  S      -5.904204     -0.536429      9.831813
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  C      -4.263947     -4.507673      7.953326
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  S      -6.020318     -7.372424     12.173566
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  H      -1.901690     -1.756034     -1.582418
  H      -2.308983     -0.891501     -0.060174
  H      -3.606800     -1.568798     -1.079558
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  H      -6.627711     -2.146450     -1.141030
  H      -8.394287     -0.697297     -2.063479
  H      -9.412860      1.125935     -0.721485
  H      -9.674694      2.465582      1.144144
  H      -6.843059      0.058709      2.592322
  H     -10.154486     -5.058299      1.482189
  H      -9.996246     -3.689147      2.603697
  H     -10.127371     -5.349363      3.248313
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  H      -7.001743     -2.675243      3.596928
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  H      -7.805488     -0.807604      4.506737
  H      -7.526488      1.392936      5.562873
  H      -6.666670      1.597481      7.880854
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  H      -2.907232     -2.212871      8.061087
  H      -2.430243     -2.035641      6.364698
  H      -4.529770     -3.040540      6.461465
  H      -3.492883     -5.166280      8.410468
  H      -4.560153     -3.784462      8.731852
  H      -5.367017     -5.493832      6.511144
  H      -7.179532     -7.033145      6.646101
  H      -8.359545     -8.712662      8.030237
  H      -7.894080     -8.903131     10.468546
  H      -7.001739     -8.228149     12.523771
  H      -5.046555     -5.668726     10.158674
  N      -4.580751     -2.297978      3.985410
  H      -3.738847     -1.734091      3.867096
  H      -5.054341     -1.899455      4.794881
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.446857677330
  N      -3.143287     -4.181258      2.234412
  C      -2.727440     -5.444161      1.641969
  C      -2.470730     -6.444258      2.752033
  N      -3.626531     -6.479141      3.676880
  C      -4.769710     -7.239626      3.126287
  C      -6.062640     -6.731768      3.735583
  N      -6.101084     -5.271596      3.701928
  Mo     -4.333939     -4.368135      3.834486
  N      -3.472107     -4.587446      5.603526
  C      -2.619875     -5.757017      5.776859
  C      -3.239692     -6.928525      5.034116
  H      -2.504190     -6.034136      6.836734
  H      -1.596567     -5.572686      5.399356
  H      -4.150041     -7.255214      5.555792
  H      -2.553077     -7.792689      4.972956
  H      -6.902126     -7.171925      3.170542
  H      -6.174317     -7.106999      4.772940
  H      -4.791228     -7.058379      2.042771
  H      -4.637488     -8.324008      3.294236
  H      -1.794570     -5.340236      1.059010
  H      -3.483553     -5.841685      0.929578
  H      -1.597036     -6.117195      3.332305
  H      -2.260220     -7.452522      2.351274
  C      -2.553956     -1.718419     -0.673964
  C      -2.460616     -3.046090      0.077757
  C      -3.402776     -3.082079      1.291734
  C      -4.907417     -3.032525      0.857217
  N      -5.527406     -1.829431      1.358927
  C      -6.578751     -1.152174      0.800067
  C      -7.059234     -1.368590     -0.512560
  C      -8.063472     -0.549648     -1.033617
  C      -8.652257      0.471609     -0.288081
  C      -8.208699      0.666311      1.031614
  S      -8.910683      1.906691      2.097232
  C      -7.195146     -0.129460      1.565385
  C      -9.696503     -4.746392      2.425271
  C      -8.175035     -4.903961      2.387704
  C      -7.479363     -4.765472      3.761838
  C      -7.597188     -3.328346      4.246195
  N      -7.157575     -3.154870      5.614175
  C      -7.091109     -1.924153      6.215928
  C      -7.424206     -0.741784      5.513988
  C      -7.265689      0.498915      6.128480
  C      -6.788416      0.616602      7.432630
  C      -6.482847     -0.558377      8.143033
  S      -5.882585     -0.538090      9.816642
  C      -6.644948     -1.810822      7.551584
  C      -1.191591     -3.442085      7.467810
  C      -2.543508     -2.796550      7.164359
  C      -3.702454     -3.722316      6.760732
  C      -4.255371     -4.521554      7.952340
  N      -5.417586     -5.268591      7.505194
  C      -6.031623     -6.226014      8.292809
  C      -6.986254     -7.096188      7.719465
  C      -7.650384     -8.022803      8.512132
  C      -7.390736     -8.127377      9.882129
  C      -6.441883     -7.271921     10.454197
  S      -6.008686     -7.341030     12.172361
  C      -5.766653     -6.326199      9.671096
  H      -1.889016     -1.713245     -1.551092
  H      -2.266370     -0.878321     -0.021397
  H      -3.578565     -1.519748     -1.028863
  H      -1.423488     -3.200554      0.421846
  H      -2.695775     -3.878110     -0.608649
  H      -3.222982     -2.149099      1.846035
  H      -5.003791     -3.090461     -0.235390
  H      -5.381392     -3.940620      1.295658
  H      -5.360954     -1.734799      2.383671
  H      -6.631945     -2.156508     -1.130727
  H      -8.403207     -0.715904     -2.058662
  H      -9.433792      1.102246     -0.716901
  H      -9.747185      2.440963      1.178841
  H      -6.840398      0.050976      2.581543
  H     -10.148788     -5.071561      1.475758
  H     -10.004152     -3.701812      2.588237
  H     -10.134143     -5.354186      3.235627
  H      -7.727783     -4.169720      1.694283
  H      -7.925419     -5.900514      1.987086
  H      -8.038910     -5.401953      4.485607
  H      -8.652344     -3.022038      4.138427
  H      -7.004926     -2.677923      3.582677
  H      -6.988903     -3.975844      6.185001
  H      -7.802852     -0.797876      4.494609
  H      -7.526469      1.400752      5.565740
  H      -6.667358      1.596699      7.894414
  H      -5.768709      0.805871      9.917731
  H      -6.414909     -2.719963      8.115075
  H      -0.714524     -3.826134      6.556165
  H      -1.269000     -4.273529      8.183821
  H      -0.514096     -2.697045      7.904983
  H      -2.887802     -2.224803      8.042836
  H      -2.419883     -2.060881      6.354679
  H      -4.519369     -3.050634      6.460654
  H      -3.492454     -5.186076      8.402733
  H      -4.543925     -3.804180      8.736217
  H      -5.365893     -5.491124      6.507833
  H      -7.209913     -7.018756      6.653426
  H      -8.393181     -8.679379      8.056139
  H      -7.913619     -8.864524     10.490870
  H      -6.990759     -8.191277     12.539852
  H      -5.042721     -5.658620     10.136729
  N      -4.573457     -2.301815      3.981812
  H      -3.724748     -1.739471      3.874484
  H      -5.066574     -1.909828      4.788748
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.446788534270
  N      -3.143962     -4.185830      2.232644
  C      -2.731435     -5.450520      1.641666
  C      -2.477623     -6.449837      2.753798
  N      -3.634036     -6.480778      3.678145
  C      -4.777849     -7.240390      3.127795
  C      -6.071141     -6.728796      3.733491
  N      -6.105835     -5.266903      3.699717
  Mo     -4.336226     -4.368293      3.831519
  N      -3.473392     -4.584185      5.600768
  C      -2.626902     -5.757441      5.778182
  C      -3.250337     -6.928032      5.037260
  H      -2.514026     -6.032712      6.839063
  H      -1.602272     -5.578588      5.401814
  H      -4.162781     -7.249472      5.558559
  H      -2.567034     -7.795411      4.979403
  H      -6.910223     -7.167650      3.163927
  H      -6.187324     -7.104484      4.771976
  H      -4.797079     -7.062779      2.042803
  H      -4.647915     -8.325458      3.299700
  H      -1.797917     -5.349770      1.059024
  H      -3.488199     -5.847045      0.929404
  H      -1.603598     -6.123952      3.334425
  H      -2.269210     -7.459473      2.354283
  C      -2.518671     -1.712097     -0.662459
  C      -2.455436     -3.050044      0.078076
  C      -3.399150     -3.085049      1.290632
  C      -4.902505     -3.032296      0.851994
  N      -5.522713     -1.830351      1.356070
  C      -6.583583     -1.162016      0.804628
  C      -7.068366     -1.386024     -0.507535
  C      -8.081493     -0.573910     -1.022986
  C      -8.672983      0.447536     -0.274436
  C      -8.219097      0.649093      1.039419
  S      -8.903922      1.890977      2.092888
  C      -7.201260     -0.140414      1.571788
  C      -9.689374     -4.724200      2.400100
  C      -8.167608     -4.889730      2.373198
  C      -7.482977     -4.757037      3.751295
  C      -7.598833     -3.321176      4.242168
  N      -7.159190     -3.154776      5.613225
  C      -7.095014     -1.925131      6.220571
  C      -7.425588     -0.740584      5.518488
  C      -7.272590      0.497999      6.140182
  C      -6.804471      0.610526      7.453336
  C      -6.495381     -0.564106      8.157848
  S      -5.884493     -0.539751      9.818200
  C      -6.651780     -1.814542      7.559030
  C      -1.188683     -3.445083      7.462502
  C      -2.538296     -2.796339      7.161524
  C      -3.700679     -3.716547      6.757174
  C      -4.256630     -4.509501      7.950111
  N      -5.419010     -5.260109      7.502883
  C      -6.029317     -6.219630      8.291176
  C      -6.987573     -7.084971      7.724587
  C      -7.650574     -8.013385      8.517635
  C      -7.380700     -8.124025      9.886520
  C      -6.423458     -7.273841     10.454894
  S      -5.978924     -7.350906     12.168588
  C      -5.753302     -6.327002      9.667460
  H      -1.862880     -1.708170     -1.541524
  H      -2.206838     -0.889352     -0.011992
  H      -3.535248     -1.486933     -1.003525
  H      -1.422622     -3.226852      0.417723
  H      -2.707941     -3.868285     -0.611227
  H      -3.216850     -2.153148      1.847144
  H      -4.994575     -3.086677     -0.242031
  H      -5.379837     -3.940665      1.284487
  H      -5.356186     -1.738325      2.382548
  H      -6.637729     -2.174902     -1.129562
  H      -8.428429     -0.746453     -2.042704
  H      -9.459578      1.072848     -0.700895
  H      -9.743730      2.423472      1.176050
  H      -6.840933      0.045208      2.586250
  H     -10.132402     -5.048109      1.450382
  H      -9.995725     -3.680031      2.559809
  H     -10.138433     -5.328496      3.206310
  H      -7.709483     -4.161881      1.685449
  H      -7.919829     -5.885127      1.976622
  H      -8.050658     -5.395301      4.467756
  H      -8.653175     -3.011744      4.132772
  H      -7.004742     -2.669501      3.583397
  H      -7.000587     -3.979278      6.185157
  H      -7.798648     -0.793195      4.493732
  H      -7.533178      1.400095      5.579203
  H      -6.685650      1.589845      7.919796
  H      -5.780412      0.804338      9.927857
  H      -6.412802     -2.720512      8.112355
  H      -0.711696     -3.826556      6.548479
  H      -1.268549     -4.278767      8.175001
  H      -0.510164     -2.701337      7.904258
  H      -2.878911     -2.225290      8.041452
  H      -2.413519     -2.060145      6.353536
  H      -4.512478     -3.041911      6.455170
  H      -3.493469     -5.172130      8.406663
  H      -4.546522     -3.786833      8.730352
  H      -5.370645     -5.479917      6.504163
  H      -7.217615     -7.003051      6.661166
  H      -8.399738     -8.666385      8.064448
  H      -7.902842     -8.861907     10.496931
  H      -6.957010     -8.207099     12.538624
  H      -5.020662     -5.662880     10.132750
  N      -4.578884     -2.299653      3.975828
  H      -3.726952     -1.734673      3.866999
  H      -5.071806     -1.903208      4.780245
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.447204023605
  N      -3.144842     -4.190169      2.236394
  C      -2.734764     -5.457096      1.648684
  C      -2.487690     -6.455818      2.762827
  N      -3.646099     -6.481158      3.684659
  C      -4.791777     -7.236931      3.132876
  C      -6.085181     -6.719370      3.733447
  N      -6.111996     -5.257141      3.701163
  Mo     -4.339708     -4.366852      3.833073
  N      -3.476885     -4.580491      5.602243
  C      -2.636683     -5.757668      5.783070
  C      -3.266519     -6.926836      5.045143
  H      -2.525873     -6.031143      6.844606
  H      -1.610674     -5.585283      5.407068
  H      -4.181486     -7.240940      5.566550
  H      -2.588769     -7.798687      4.990605
  H      -6.923997     -7.152994      3.159039
  H      -6.208386     -7.095726      4.770901
  H      -4.807008     -7.061391      2.047835
  H      -4.667125     -8.321978      3.306896
  H      -1.799038     -5.360525      1.068855
  H      -3.490676     -5.851944      0.934541
  H      -1.613676     -6.132574      3.344866
  H      -2.282228     -7.466686      2.365014
  C      -2.507110     -1.730584     -0.666710
  C      -2.439590     -3.061888      0.084571
  C      -3.391821     -3.089890      1.292031
  C      -4.891602     -3.030612      0.845214
  N      -5.508272     -1.826387      1.351023
  C      -6.581620     -1.171992      0.807040
  C      -7.079722     -1.406404     -0.497310
  C      -8.101884     -0.605067     -1.009286
  C      -8.695461      0.413681     -0.258615
  C      -8.231654      0.624592      1.050975
  S      -8.930397      1.863133      2.117351
  C      -7.198130     -0.152979      1.573290
  C      -9.669315     -4.673996      2.348251
  C      -8.149480     -4.855487      2.347569
  C      -7.486289     -4.739495      3.737815
  C      -7.601637     -3.307441      4.238700
  N      -7.157269     -3.148026      5.608375
  C      -7.092971     -1.920724      6.219735
  C      -7.421531     -0.733889      5.521952
  C      -7.267610      0.502564      6.146781
  C      -6.800782      0.610702      7.459101
  C      -6.496017     -0.567460      8.162040
  S      -5.894389     -0.553430      9.831119
  C      -6.652676     -1.815518      7.558964
  C      -1.190442     -3.439060      7.451707
  C      -2.541677     -2.789953      7.160478
  C      -3.704881     -3.711146      6.757339
  C      -4.259409     -4.504734      7.952254
  N      -5.420068     -5.256419      7.508890
  C      -6.023948     -6.219147      8.296938
  C      -6.985527     -7.086130      7.730160
  C      -7.637895     -8.020483      8.524485
  C      -7.359762     -8.134603      9.891227
  C      -6.403290     -7.282839     10.456573
  S      -5.947450     -7.363191     12.168979
  C      -5.739588     -6.330934      9.669886
  H      -1.838375     -1.732654     -1.540664
  H      -2.209482     -0.897573     -0.013354
  H      -3.525404     -1.514780     -1.024889
  H      -1.407549     -3.231378      0.435512
  H      -2.681160     -3.888666     -0.603891
  H      -3.209551     -2.157604      1.847539
  H      -4.976613     -3.079190     -0.249659
  H      -5.376352     -3.938228      1.270230
  H      -5.341563     -1.737477      2.377614
  H      -6.654319     -2.194653     -1.114912
  H      -8.456998     -0.784493     -2.026113
  H      -9.493522      1.030014     -0.678468
  H      -9.777001      2.394039      1.203067
  H      -6.827394      0.040905      2.580344
  H     -10.098746     -4.988572      1.388055
  H      -9.967085     -3.626623      2.506580
  H     -10.138563     -5.277639      3.143301
  H      -7.672692     -4.125885      1.672768
  H      -7.903673     -5.851910      1.948023
  H      -8.067585     -5.380751      4.439401
  H      -8.656860     -2.998132      4.133561
  H      -7.009197     -2.651220      3.582404
  H      -7.013837     -3.976497      6.179816
  H      -7.795142     -0.783677      4.499856
  H      -7.528330      1.405297      5.590941
  H      -6.682543      1.587716      7.929659
  H      -5.799349      0.790348      9.947569
  H      -6.417994     -2.724467      8.111738
  H      -0.717426     -3.813563      6.533353
  H      -1.266354     -4.276344      8.158928
  H      -0.511904     -2.697725      7.895742
  H      -2.881069     -2.223572      8.046178
  H      -2.420529     -2.047873      6.355763
  H      -4.518534     -3.035925      6.455478
  H      -3.494788     -5.166514      8.406717
  H      -4.549245     -3.783205      8.734025
  H      -5.379294     -5.471285      6.508730
  H      -7.222734     -7.001379      6.668284
  H      -8.385097     -8.674834      8.074792
  H      -7.874894     -8.876210     10.502670
  H      -6.913068     -8.229611     12.542729
  H      -5.009381     -5.665892     10.131317
  N      -4.578297     -2.297178      3.976149
  H      -3.724274     -1.735672      3.872605
  H      -5.074485     -1.899949      4.778807
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.447463950150
  N      -3.144570     -4.197834      2.244910
  C      -2.739652     -5.466977      1.658369
  C      -2.505210     -6.468144      2.772648
  N      -3.667442     -6.485459      3.689729
  C      -4.816749     -7.231186      3.132379
  C      -6.110696     -6.703909      3.724335
  N      -6.122775     -5.243223      3.702213
  Mo     -4.344465     -4.368599      3.836619
  N      -3.480599     -4.584161      5.604495
  C      -2.655337     -5.770376      5.789039
  C      -3.297059     -6.933075      5.051401
  H      -2.551144     -6.043565      6.850793
  H      -1.626350     -5.610906      5.416256
  H      -4.217536     -7.235028      5.570233
  H      -2.629806     -7.812881      5.000478
  H      -6.947096     -7.121783      3.138326
  H      -6.249712     -7.086041      4.755621
  H      -4.823719     -7.056381      2.047720
  H      -4.702309     -8.316571      3.307021
  H      -1.800026     -5.376893      1.083848
  H      -3.494343     -5.855866      0.940047
  H      -1.631054     -6.152517      3.358275
  H      -2.305702     -7.479650      2.374562
  C      -2.473552     -1.732186     -0.640167
  C      -2.414623     -3.064508      0.104444
  C      -3.377559     -3.093002      1.302045
  C      -4.871692     -3.023924      0.838247
  N      -5.487853     -1.820785      1.346513
  C      -6.585345     -1.191027      0.815110
  C      -7.104679     -1.448901     -0.474441
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  H      -1.798784     -1.733748     -1.508386
  H      -2.178636     -0.901614      0.020000
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  H      -9.551224      0.951493     -0.654180
  H      -9.813445      2.352499      1.215760
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  H      -7.889428     -5.806441      1.908062
  H      -8.094507     -5.354823      4.397212
  H      -8.665455     -2.977105      4.123987
  H      -7.018270     -2.622183      3.573317
  H      -7.038505     -3.958880      6.162153
  H      -7.800291     -0.758749      4.499022
  H      -7.524795      1.427520      5.595735
  H      -6.679115      1.595673      7.929105
  H      -5.841533      0.776704      9.967748
  H      -6.441154     -2.727626      8.106527
  H      -0.710805     -3.819559      6.513376
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  H      -0.496295     -2.713113      7.880347
  H      -2.862524     -2.232111      8.043627
  H      -2.414041     -2.051568      6.353905
  H      -4.512280     -3.032475      6.453361
  H      -3.496623     -5.158099      8.409752
  H      -4.544230     -3.775482      8.732758
  H      -5.391745     -5.456001      6.516463
  H      -7.222747     -7.002842      6.688994
  H      -8.356843     -8.689607      8.101606
  H      -7.822166     -8.892232     10.522906
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  H      -4.983175     -5.662970     10.132885
  N      -4.577674     -2.299732      3.981660
  H      -3.721909     -1.744396      3.899245
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104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.435103842783
  N      -3.148400     -4.206535      2.250383
  C      -2.746498     -5.478657      1.668730
  C      -2.525424     -6.479606      2.786418
  N      -3.692647     -6.487332      3.696820
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  N      -6.137280     -5.226785      3.699166
  Mo     -4.353370     -4.367849      3.836630
  N      -3.488215     -4.578908      5.604476
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  C      -3.333353     -6.933217      5.061951
  H      -2.582601     -6.046333      6.860078
  H      -1.646035     -5.630788      5.428199
  H      -4.260227     -7.219494      5.578398
  H      -2.678165     -7.822735      5.018541
  H      -6.973158     -7.095118      3.114240
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  H      -4.841648     -7.052182      2.048532
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  H      -1.802067     -5.395162      1.101230
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  H      -1.652393     -6.169334      3.376626
  H      -2.330614     -7.493155      2.390725
  C      -2.427514     -1.747110     -0.626016
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  C      -4.850624     -3.019754      0.822208
  N      -5.464834     -1.815284      1.333556
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  H      -1.737967     -1.755048     -1.484420
  H      -2.139520     -0.915922      0.039743
  H      -3.437866     -1.523157     -1.009166
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  H      -4.903841     -3.044604     -0.275306
  H      -5.362418     -3.927202      1.215715
  H      -5.304037     -1.739041      2.363052
  H      -6.693316     -2.283518     -1.072894
  H      -8.567068     -0.947149     -1.955089
  H      -9.614465      0.861485     -0.613462
  H      -9.844653      2.299611      1.247231
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  H     -10.140830     -5.097489      2.950983
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  H      -7.073766     -3.953185      6.154538
  H      -7.797141     -0.740691      4.503402
  H      -7.525563      1.439818      5.614627
  H      -6.694319      1.593097      7.954591
  H      -5.877728      0.768492      9.990894
  H      -6.462032     -2.731364      8.108504
  H      -0.714537     -3.824586      6.484306
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  H      -2.843198     -2.234163      8.041818
  H      -2.406384     -2.047760      6.350454
  H      -4.508453     -3.014495      6.448733
  H      -3.499476     -5.138517      8.414111
  H      -4.546270     -3.751007      8.731334
  H      -5.409783     -5.430643      6.522483
  H      -7.224235     -6.998386      6.704203
  H      -8.322464     -8.704849      8.120904
  H      -7.761296     -8.913477     10.534902
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  H      -4.957365     -5.657801     10.130690
  N      -4.584746     -2.296711      3.979757
  H      -3.726275     -1.744959      3.906933
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104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.448068740081
  N      -3.150292     -4.214732      2.254986
  C      -2.753211     -5.490187      1.677707
  C      -2.546954     -6.491562      2.798451
  N      -3.719381     -6.488673      3.702082
  C      -4.872641     -7.217501      3.131438
  C      -6.169286     -6.670627      3.699790
  N      -6.152365     -5.207689      3.695129
  Mo     -4.360892     -4.366379      3.835935
  N      -3.493660     -4.573777      5.602913
  C      -2.704507     -5.782001      5.803798
  C      -3.373091     -6.933249      5.070956
  H      -2.617631     -6.050859      6.868573
  H      -1.667254     -5.654803      5.440460
  H      -4.307232     -7.201895      5.583880
  H      -2.731960     -7.833480      5.035515
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  H      -1.803953     -5.414299      1.117134
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  H      -1.674993     -6.187806      3.393526
  H      -2.358187     -7.507294      2.404653
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  C      -4.828063     -3.013025      0.807601
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  H      -1.671762     -1.769855     -1.458649
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  H      -6.713093     -2.335708     -1.047947
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  H      -9.685195      0.758851     -0.571823
  H      -9.879026      2.241582      1.260845
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  H      -9.817929     -3.347587      2.272110
  H     -10.150173     -4.994849      2.868243
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  H      -8.676377     -2.919279      4.112920
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  H      -7.107507     -3.944883      6.148185
  H      -7.786093     -0.722435      4.505367
  H      -7.523971      1.450735      5.628464
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  H      -5.943128      0.756146     10.025242
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  H      -0.711072     -3.839187      6.466637
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  H      -0.466817     -2.760336      7.849270
  H      -2.817793     -2.235216      8.039883
  H      -2.384685     -2.046164      6.347653
  H      -4.497785     -2.994029      6.440833
  H      -3.503213     -5.113305      8.420116
  H      -4.548353     -3.722200      8.724728
  H      -5.427178     -5.402142      6.525725
  H      -7.225192     -6.986535      6.717977
  H      -8.293698     -8.712195      8.134734
  H      -7.704210     -8.933492     10.540819
  H      -6.648580     -8.338473     12.546680
  H      -4.921905     -5.658537     10.125923
  N      -4.591245     -2.290484      3.977141
  H      -3.726242     -1.744598      3.923221
  H      -5.118293     -1.897221      4.763296
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.448435911932
  N      -3.152101     -4.219329      2.259587
  C      -2.754389     -5.495941      1.687033
  C      -2.565917     -6.498393      2.810487
  N      -3.747060     -6.486688      3.702246
  C      -4.898958     -7.207001      3.118556
  C      -6.198700     -6.654491      3.672181
  N      -6.170264     -5.188201      3.680515
  Mo     -4.370097     -4.363635      3.832026
  N      -3.500677     -4.567745      5.599053
  C      -2.737221     -5.791266      5.810306
  C      -3.420325     -6.932136      5.075014
  H      -2.666613     -6.060796      6.876351
  H      -1.693179     -5.685006      5.458617
  H      -4.364657     -7.180500      5.579100
  H      -2.796533     -7.844715      5.049460
  H      -7.021322     -7.037281      3.035886
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  H      -1.797934     -5.424649      1.138412
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  H      -1.697785     -6.200856      3.414214
  H      -2.381058     -7.515631      2.418474
  C      -2.310029     -1.757191     -0.581617
  C      -2.315776     -3.093788      0.160742
  C      -3.332567     -3.106759      1.316113
  C      -4.799372     -3.002973      0.789400
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  H      -1.589905     -1.771553     -1.414557
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  H      -6.719020     -2.392691     -1.026391
  H      -8.685552     -1.164185     -1.862363
  H      -9.758291      0.633866     -0.524039
  H      -9.918071      2.169278      1.273029
  H      -6.793332      0.018170      2.559704
  H      -9.942243     -4.580809      1.079313
  H      -9.780750     -3.248783      2.229923
  H     -10.169350     -4.886632      2.817540
  H      -7.496262     -3.954695      1.590172
  H      -7.901058     -5.663857      1.805062
  H      -8.180802     -5.268291      4.264965
  H      -8.684335     -2.889029      4.097105
  H      -7.029928     -2.533864      3.568313
  H      -7.152836     -3.935581      6.132398
  H      -7.779850     -0.700071      4.500540
  H      -7.528080      1.466421      5.643671
  H      -6.739737      1.596070      8.001744
  H      -6.005793      0.751604     10.051547
  H      -6.503535     -2.728049      8.100141
  H      -0.708340     -3.897662      6.458487
  H      -1.257947     -4.381259      8.078483
  H      -0.439388     -2.831077      7.848878
  H      -2.772645     -2.244101      8.038853
  H      -2.331418     -2.060337      6.344051
  H      -4.470978     -2.961788      6.430618
  H      -3.511034     -5.082991      8.427831
  H      -4.548198     -3.681370      8.716857
  H      -5.448528     -5.358370      6.527748
  H      -7.214835     -6.973512      6.726100
  H      -8.245544     -8.722822      8.141358
  H      -7.633941     -8.948391     10.541969
  H      -6.543301     -8.376565     12.534605
  H      -4.894048     -5.638982     10.122129
  N      -4.599995     -2.284266      3.974939
  H      -3.726618     -1.745869      3.940146
  H      -5.136292     -1.889445      4.750707
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.448780946090
  N      -3.154946     -4.226005      2.261146
  C      -2.757060     -5.505491      1.696365
  C      -2.586378     -6.506203      2.824557
  N      -3.776272     -6.483037      3.704566
  C      -4.927266     -7.194136      3.108237
  C      -6.229132     -6.631665      3.646510
  N      -6.187183     -5.165888      3.665310
  Mo     -4.379859     -4.357628      3.827299
  N      -3.512603     -4.560001      5.596203
  C      -2.773378     -5.796319      5.818414
  C      -3.469238     -6.928129      5.081695
  H      -2.718248     -6.064615      6.885727
  H      -1.724060     -5.710540      5.477632
  H      -4.423061     -7.157168      5.577124
  H      -2.861568     -7.851859      5.066471
  H      -7.044835     -7.000867      2.994783
  H      -6.443448     -7.040780      4.659342
  H      -4.886991     -7.023676      2.023125
  H      -4.852755     -8.283340      3.288329
  H      -1.793767     -5.440450      1.158918
  H      -3.491249     -5.880552      0.950434
  H      -1.721959     -6.213685      3.435646
  H      -2.405711     -7.525774      2.436775
  C      -2.246823     -1.763250     -0.559384
  C      -2.279327     -3.102400      0.176629
  C      -3.314302     -3.110792      1.316988
  C      -4.771519     -2.993610      0.768019
  N      -5.381670     -1.784807      1.293701
  C      -6.573576     -1.282134      0.830865
  C      -7.162237     -1.651911     -0.401297
  C      -8.308503     -0.991728     -0.851896
  C      -8.935910      0.006915     -0.102401
  C      -8.382213      0.344133      1.143719
  S      -9.108390      1.565013      2.210970
  C      -7.227644     -0.289726      1.602559
  C      -9.562599     -4.229201      2.032905
  C      -8.085133     -4.600998      2.176981
  C      -7.539257     -4.589309      3.620518
  C      -7.637470     -3.183185      4.188857
  N      -7.186263     -3.086745      5.562174
  C      -7.137222     -1.874731      6.214328
  C      -7.428297     -0.666753      5.538509
  C      -7.287645      0.552160      6.201485
  C      -6.869442      0.620999      7.529832
  C      -6.598186     -0.579596      8.211181
  S      -6.040904     -0.613306      9.894953
  C      -6.744357     -1.810824      7.570453
  C      -1.145337     -3.557909      7.377274
  C      -2.458219     -2.815090      7.126731
  C      -3.689227     -3.656540      6.734561
  C      -4.272103     -4.392915      7.951732
  N      -5.433109     -5.159084      7.540879
  C      -5.962027     -6.162547      8.325590
  C      -6.911026     -7.059204      7.785083
  C      -7.467522     -8.051474      8.581820
  C      -7.117404     -8.186250      9.929605
  C      -6.171339     -7.307147     10.469366
  S      -5.632440     -7.396980     12.156113
  C      -5.591984     -6.308185      9.674433
  H      -1.515205     -1.780291     -1.380610
  H      -1.972440     -0.947618      0.125161
  H      -3.227569     -1.508760     -0.989535
  H      -1.282244     -3.313008      0.598523
  H      -2.500258     -3.913544     -0.537037
  H      -3.137269     -2.191169      1.894901
  H      -4.771096     -2.977009     -0.332411
  H      -5.330523     -3.896824      1.098650
  H      -5.215918     -1.723097      2.326579
  H      -6.719650     -2.438927     -1.008725
  H      -8.733868     -1.272045     -1.817306
  H      -9.830796      0.511042     -0.472998
  H      -9.953949      2.091889      1.291837
  H      -6.787726      0.008956      2.554774
  H      -9.921705     -4.475811      1.024106
  H      -9.737779     -3.152452      2.179154
  H     -10.188138     -4.777129      2.756247
  H      -7.467506     -3.922903      1.571334
  H      -7.925410     -5.616013      1.777944
  H      -8.206224     -5.240119      4.227293
  H      -8.688549     -2.857464      4.091534
  H      -7.031899     -2.504810      3.568463
  H      -7.192344     -3.932523      6.122161
  H      -7.764906     -0.684586      4.503028
  H      -7.519600      1.473041      5.661741
  H      -6.755214      1.585058      8.028606
  H      -6.066726      0.726297     10.086051
  H      -6.530983     -2.738419      8.103242
  H      -0.707462     -3.927575      6.440803
  H      -1.264716     -4.412133      8.057616
  H      -0.419023     -2.873477      7.835427
  H      -2.741059     -2.244396      8.028565
  H      -2.303046     -2.065156      6.334062
  H      -4.456324     -2.935086      6.416226
  H      -3.514774     -5.041940      8.436743
  H      -4.552837     -3.637143      8.703570
  H      -5.467185     -5.323757      6.530856
  H      -7.206153     -6.963302      6.736801
  H      -8.202515     -8.733842      8.150844
  H      -7.569773     -8.963984     10.545601
  H      -6.452880     -8.403932     12.528269
  H      -4.868264     -5.621896     10.119224
  N      -4.597390     -2.273894      3.968099
  H      -3.714666     -1.750009      3.952076
  H      -5.135350     -1.878435      4.741607
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.451072133365
  N      -3.133236     -4.152236      2.246247
  C      -2.734255     -5.424406      1.654491
  C      -2.589516     -6.461053      2.756159
  N      -3.789489     -6.440312      3.632902
  C      -4.954942     -7.111401      3.011562
  C      -6.246604     -6.536119      3.567438
  N      -6.173626     -5.069891      3.633135
  Mo     -4.350415     -4.296108      3.824079
  N      -3.484167     -4.577630      5.587512
  C      -2.777351     -5.845535      5.774707
  C      -3.496348     -6.938700      4.998236
  H      -2.730311     -6.147669      6.833510
  H      -1.725435     -5.776403      5.438004
  H      -4.457041     -7.162465      5.482934
  H      -2.909502     -7.874769      4.954998
  H      -7.069417     -6.868161      2.906735
  H      -6.469791     -6.970033      4.566393
  H      -4.909207     -6.908050      1.932405
  H      -4.903253     -8.206818      3.157800
  H      -1.766653     -5.353124      1.125899
  H      -3.464465     -5.775481      0.893490
  H      -1.724900     -6.200769      3.381554
  H      -2.422991     -7.472086      2.341832
  C      -2.177603     -1.600546     -0.487556
  C      -2.191567     -2.951008      0.227951
  C      -3.284188     -3.023390      1.308610
  C      -4.711415     -2.975406      0.670683
  N      -5.450693     -1.837398      1.185493
  C      -6.669022     -1.452548      0.684831
  C      -7.169306     -1.863966     -0.572472
  C      -8.383939     -1.357006     -1.036279
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  C      -8.682340     -0.090373      0.985447
  S      -9.596978      0.983568      2.061083
  C      -7.463937     -0.569944      1.459998
  C      -9.520908     -3.985707      2.025924
  C      -8.055153     -4.402624      2.157632
  C      -7.513669     -4.461923      3.601930
  C      -7.571205     -3.075779      4.224554
  N      -7.133093     -3.058047      5.604642
  C      -7.039520     -1.887167      6.324253
  C      -7.246255     -0.623921      5.720550
  C      -7.057819      0.539981      6.467417
  C      -6.672998      0.500729      7.808062
  C      -6.485265     -0.753429      8.413654
  S      -5.977785     -0.924437     10.103340
  C      -6.677429     -1.930573      7.689851
  C      -1.071513     -3.725872      7.380377
  C      -2.338264     -2.905864      7.129239
  C      -3.614473     -3.679167      6.742842
  C      -4.228036     -4.381471      7.966830
  N      -5.437317     -5.078448      7.572231
  C      -6.027185     -6.042729      8.365196
  C      -7.027651     -6.882386      7.828120
  C      -7.646384     -7.835263      8.627795
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  C      -6.314673     -7.157792     10.516377
  S      -5.793716     -7.267773     12.206577
  C      -5.675845     -6.198316      9.718244
  H      -1.402466     -1.572160     -1.265458
  H      -1.978101     -0.784451      0.220241
  H      -3.141634     -1.383956     -0.968203
  H      -1.211742     -3.123347      0.701903
  H      -2.336495     -3.760132     -0.506184
  H      -3.175581     -2.107003      1.908749
  H      -4.649754     -2.926817     -0.427016
  H      -5.224109     -3.924059      0.932350
  H      -5.344568     -1.792161      2.226834
  H      -6.613343     -2.575218     -1.181927
  H      -8.747756     -1.673639     -2.015445
  H     -10.107644     -0.094455     -0.657570
  H     -10.497876      1.391720      1.138231
  H      -7.094141     -0.246570      2.437314
  H      -9.882750     -4.175598      1.006272
  H      -9.665085     -2.914083      2.222789
  H     -10.164565     -4.548558      2.720079
  H      -7.418378     -3.716199      1.583136
  H      -7.922392     -5.400782      1.713755
  H      -8.199492     -5.117598      4.182939
  H      -8.609016     -2.709552      4.132985
  H      -6.935200     -2.393852      3.638386
  H      -7.179294     -3.929768      6.125416
  H      -7.550599     -0.553277      4.675172
  H      -7.222779      1.505261      5.984630
  H      -6.521132      1.422961      8.372918
  H      -5.936779      0.399112     10.383041
  H      -6.528857     -2.900792      8.164989
  H      -0.664027     -4.133730      6.445390
  H      -1.242756     -4.564719      8.070592
  H      -0.296932     -3.086895      7.827339
  H      -2.582591     -2.315132      8.029615
  H      -2.142059     -2.171387      6.331307
  H      -4.344483     -2.918769      6.433546
  H      -3.504553     -5.072972      8.444991
  H      -4.457158     -3.607683      8.720725
  H      -5.484666     -5.245210      6.565281
  H      -7.315509     -6.772563      6.778945
  H      -8.419322     -8.475568      8.197734
  H      -7.806118     -8.732920     10.594592
  H      -6.665820     -8.232937     12.576508
  H      -4.914898     -5.552821     10.163494
  N      -4.515253     -2.214982      4.030029
  H      -3.619337     -1.713906      4.025064
  H      -5.038129     -1.833878      4.819585
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.453647086951
  N      -3.174831     -4.153765      2.229620
  C      -2.788104     -5.432466      1.632110
  C      -2.631665     -6.469691      2.734083
  N      -3.813446     -6.443750      3.640166
  C      -4.990470     -7.127347      3.050619
  C      -6.270961     -6.548061      3.629626
  N      -6.202707     -5.079871      3.669661
  Mo     -4.380210     -4.281783      3.833254
  N      -3.491030     -4.568369      5.592451
  C      -2.769502     -5.835848      5.771246
  C      -3.488583     -6.938422      5.002611
  H      -2.707791     -6.135655      6.830445
  H      -1.722746     -5.757328      5.421401
  H      -4.439016     -7.170885      5.504216
  H      -2.894124     -7.869069      4.950414
  H      -7.107197     -6.892939      2.995530
  H      -6.468903     -6.963108      4.639592
  H      -4.970100     -6.935077      1.968949
  H      -4.930974     -8.220165      3.207593
  H      -1.825251     -5.365101      1.094906
  H      -3.527816     -5.779510      0.878300
  H      -1.754828     -6.209350      3.342644
  H      -2.475046     -7.482501      2.321441
  C      -2.068426     -1.649152     -0.491921
  C      -2.152966     -2.995777      0.225950
  C      -3.271288     -3.021718      1.279612
  C      -4.678423     -2.913353      0.613642
  N      -5.387003     -1.760677      1.137812
  C      -6.608778     -1.356794      0.657893
  C      -7.141357     -1.774203     -0.582625
  C      -8.375108     -1.287681     -1.008358
  C      -9.133746     -0.412324     -0.227382
  C      -8.617397     -0.010583      1.016491
  S      -9.516564      1.047656      2.125329
  C      -7.376566     -0.469960      1.448142
  C      -9.589777     -4.109617      2.083433
  C      -8.116015     -4.493750      2.204641
  C      -7.553722     -4.492813      3.642201
  C      -7.623503     -3.085088      4.221503
  N      -7.164090     -3.020631      5.591438
  C      -7.067101     -1.839766      6.290150
  C      -7.275830     -0.581678      5.679773
  C      -7.087419      0.584539      6.421192
  C      -6.700104      0.551658      7.761394
  C      -6.505686     -0.697285      8.370288
  S      -5.994102     -0.862500     10.061894
  C      -6.694811     -1.875258      7.651321
  C      -1.072961     -3.673327      7.383762
  C      -2.354658     -2.877257      7.129281
  C      -3.618868     -3.677505      6.757837
  C      -4.212129     -4.394433      7.984187
  N      -5.392401     -5.131840      7.578827
  C      -5.981586     -6.103282      8.365678
  C      -6.935452     -6.977867      7.796798
  C      -7.561471     -7.938327      8.582147
  C      -7.273398     -8.064255      9.945309
  C      -6.333272     -7.197088     10.515711
  S      -5.887958     -7.268985     12.230468
  C      -5.688965     -6.226247      9.735992
  H      -1.271163     -1.654924     -1.249997
  H      -1.855030     -0.837603      0.221417
  H      -3.011625     -1.397079     -1.000453
  H      -1.193289     -3.204631      0.726104
  H      -2.309424     -3.801913     -0.511279
  H      -3.140629     -2.110313      1.882391
  H      -4.602615     -2.846563     -0.481687
  H      -5.223306     -3.849533      0.843191
  H      -5.261073     -1.705440      2.170593
  H      -6.601446     -2.486634     -1.202432
  H      -8.770575     -1.618276     -1.971454
  H     -10.104506     -0.056928     -0.569084
  H     -10.473766      1.409894      1.243702
  H      -6.977840     -0.146329      2.413460
  H      -9.963338     -4.333539      1.074794
  H      -9.750286     -3.037169      2.255543
  H     -10.210636     -4.667345      2.802569
  H      -7.501087     -3.814188      1.599947
  H      -7.969538     -5.501480      1.787048
  H      -8.218051     -5.140164      4.257655
  H      -8.668349     -2.734056      4.136548
  H      -7.007831     -2.414350      3.602919
  H      -7.186424     -3.878532      6.138105
  H      -7.580368     -0.514555      4.636346
  H      -7.254201      1.547689      5.936117
  H      -6.552844      1.474191      8.322862
  H      -5.947644      0.462227     10.334831
  H      -6.538675     -2.843819      8.128139
  H      -0.669449     -4.094800      6.452728
  H      -1.228086     -4.502196      8.092048
  H      -0.298871     -3.019591      7.811236
  H      -2.600774     -2.279592      8.024416
  H      -2.176226     -2.151368      6.320581
  H      -4.368363     -2.932594      6.458491
  H      -3.471547     -5.063826      8.465570
  H      -4.472564     -3.624841      8.733768
  H      -5.400679     -5.312874      6.575561
  H      -7.181638     -6.887437      6.735125
  H      -8.295181     -8.606963      8.128771
  H      -7.774648     -8.819948     10.550855
  H      -6.739206     -8.264315     12.569090
  H      -4.970707     -5.551924     10.203828
  N      -4.558464     -2.202581      4.020981
  H      -3.674067     -1.686288      3.973714
  H      -5.066269     -1.815394      4.822196
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.454513203311
  N      -3.158172     -4.159537      2.176599
  C      -2.774661     -5.449868      1.600213
  C      -2.628982     -6.471263      2.720519
  N      -3.813497     -6.428512      3.620925
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  C      -6.267702     -6.535217      3.587707
  N      -6.199741     -5.067322      3.602099
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  N      -3.505046     -4.522524      5.546856
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  C      -3.500076     -6.902276      4.993017
  H      -2.741282     -6.070924      6.818810
  H      -1.738243     -5.716921      5.414809
  H      -4.456028     -7.126771      5.488116
  H      -2.905494     -7.833218      4.960558
  H      -7.099645     -6.891524      2.955771
  H      -6.472013     -6.928526      4.604346
  H      -4.952090     -6.950491      1.946744
  H      -4.923864     -8.213939      3.208347
  H      -1.805867     -5.393791      1.074177
  H      -3.509035     -5.802868      0.844038
  H      -1.754444     -6.203673      3.329570
  H      -2.474768     -7.491394      2.326474
  C      -1.966092     -1.664082     -0.516693
  C      -2.082054     -3.013655      0.190659
  C      -3.219790     -3.032582      1.223171
  C      -4.618277     -2.909808      0.561171
  N      -5.321660     -1.780044      1.145025
  C      -6.582747     -1.408622      0.739327
  C      -7.173004     -1.847013     -0.466137
  C      -8.454253     -1.419674     -0.808045
  C      -9.196830     -0.578713      0.023136
  C      -8.614613     -0.144614      1.226474
  S      -9.483925      0.877214      2.391085
  C      -7.326877     -0.544684      1.572524
  C      -9.564244     -4.075439      1.974557
  C      -8.092004     -4.462438      2.112728
  C      -7.551777     -4.484633      3.558382
  C      -7.622091     -3.090762      4.169133
  N      -7.191442     -3.089082      5.549599
  C      -7.078929     -1.950522      6.309828
  C      -7.226785     -0.656444      5.764348
  C      -7.008857      0.459628      6.571024
  C      -6.651727      0.339855      7.914326
  C      -6.525996     -0.946187      8.461346
  S      -6.062971     -1.222483     10.153938
  C      -6.745578     -2.074463      7.676007
  C      -1.080325     -3.617834      7.337394
  C      -2.347163     -2.811407      7.044359
  C      -3.620289     -3.604988      6.691454
  C      -4.220717     -4.292249      7.929843
  N      -5.411381     -5.017977      7.534364
  C      -6.026531     -5.958213      8.336977
  C      -6.987816     -6.830408      7.776219
  C      -7.642394     -7.758300      8.577217
  C      -7.374992     -7.854097      9.946972
  C      -6.429451     -6.986776     10.508296
  S      -6.015048     -7.018219     12.232292
  C      -5.757440     -6.046677      9.714665
  H      -1.152879     -1.675309     -1.257543
  H      -1.757333     -0.859383      0.205803
  H      -2.894853     -1.398209     -1.044208
  H      -1.135205     -3.236612      0.709425
  H      -2.231490     -3.813118     -0.555229
  H      -3.092885     -2.126132      1.834318
  H      -4.551269     -2.796781     -0.531435
  H      -5.160559     -3.858160      0.751146
  H      -5.148191     -1.727908      2.165358
  H      -6.643561     -2.536608     -1.120330
  H      -8.898612     -1.770832     -1.742242
  H     -10.206243     -0.273178     -0.250573
  H     -10.527965      1.169453      1.584584
  H      -6.874408     -0.199315      2.504911
  H      -9.920686     -4.275803      0.954457
  H      -9.727349     -3.007678      2.170052
  H     -10.197533     -4.650105      2.669393
  H      -7.466229     -3.772257      1.529387
  H      -7.939757     -5.461829      1.677328
  H      -8.223633     -5.140538      4.156272
  H      -8.659865     -2.721721      4.072467
  H      -6.982167     -2.410537      3.586324
  H      -7.241842     -3.967224      6.059190
  H      -7.504063     -0.522265      4.721217
  H      -7.124232      1.453813      6.136091
  H      -6.477758      1.223638      8.525501
  H      -5.955470      0.081969     10.495795
  H      -6.641647     -3.074333      8.101681
  H      -0.681275     -4.085925      6.427358
  H      -1.255325     -4.413573      8.077963
  H      -0.293811     -2.963885      7.741617
  H      -2.588416     -2.179601      7.916762
  H      -2.152266     -2.118219      6.211343
  H      -4.362788     -2.859751      6.375264
  H      -3.490573     -4.965132      8.421669
  H      -4.469384     -3.505319      8.663804
  H      -5.413959     -5.219571      6.533514
  H      -7.218769     -6.760778      6.710151
  H      -8.381495     -8.425984      8.130790
  H      -7.897567     -8.585221     10.564403
  H      -6.881866     -7.997496     12.579466
  H      -5.034183     -5.372314     10.174167
  N      -4.575360     -2.174839      3.909665
  H      -3.699849     -1.647896      3.834355
  H      -5.086510     -1.768516      4.700719
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.456029469340
  N      -3.186411     -4.143724      2.190785
  C      -2.831685     -5.434147      1.601069
  C      -2.695014     -6.469021      2.708092
  N      -3.867340     -6.411434      3.619005
  C      -5.055420     -7.078007      3.036835
  C      -6.320489     -6.470302      3.615209
  N      -6.226408     -5.004381      3.636545
  Mo     -4.390998     -4.223586      3.801232
  N      -3.505130     -4.541306      5.564150
  C      -2.806792     -5.818687      5.744851
  C      -3.545247     -6.907199      4.978209
  H      -2.757410     -6.114680      6.805512
  H      -1.758904     -5.757494      5.397310
  H      -4.498678     -7.123989      5.481244
  H      -2.965604     -7.846183      4.925660
  H      -7.169091     -6.807974      2.994166
  H      -6.515371     -6.864776      4.633969
  H      -5.034338     -6.892520      1.953720
  H      -5.013794     -8.169982      3.202660
  H      -1.865903     -5.389222      1.069692
  H      -3.578583     -5.765329      0.847549
  H      -1.808566     -6.226348      3.310611
  H      -2.567711     -7.488250      2.302375
  C      -1.893181     -1.597733     -0.399971
  C      -2.033593     -2.960540      0.276716
  C      -3.217367     -3.004561      1.254910
  C      -4.585039     -2.889187      0.533118
  N      -5.348187     -1.798826      1.122063
  C      -6.612901     -1.475785      0.683656
  C      -7.148006     -1.935542     -0.539188
  C      -8.439244     -1.566232     -0.915249
  C      -9.239668     -0.759563     -0.105775
  C      -8.708279     -0.295597      1.109565
  S      -9.650486      0.696363      2.242524
  C      -7.412317     -0.635509      1.490474
  C      -9.606576     -3.983662      2.071458
  C      -8.134500     -4.381676      2.181224
  C      -7.570592     -4.401092      3.616030
  C      -7.619165     -3.000333      4.213825
  N      -7.168922     -2.972619      5.587646
  C      -7.051954     -1.814490      6.317579
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  C      -6.619150      0.530757      7.842363
  C      -6.484154     -0.737513      8.430868
  S      -6.003166     -0.955595     10.125932
  C      -6.707738     -1.892681      7.685209
  C      -1.062514     -3.692641      7.374799
  C      -2.324156     -2.875494      7.093178
  C      -3.601359     -3.656533      6.732267
  C      -4.186012     -4.388487      7.951904
  N      -5.369366     -5.116553      7.537965
  C      -5.979641     -6.074606      8.319293
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  C      -7.321476     -8.001939      9.894363
  C      -6.382634     -7.138350     10.472203
  S      -5.975697     -7.192813     12.197714
  C      -5.713818     -6.181791      9.696285
  H      -1.045972     -1.590773     -1.100615
  H      -1.724297     -0.805500      0.344738
  H      -2.796681     -1.328361     -0.966533
  H      -1.110564     -3.187164      0.835745
  H      -2.141278     -3.746492     -0.489603
  H      -3.124671     -2.106406      1.884871
  H      -4.463630     -2.724987     -0.549206
  H      -5.115273     -3.859018      0.647501
  H      -5.215120     -1.753277      2.150044
  H      -6.567751     -2.597478     -1.181262
  H      -8.841611     -1.933973     -1.861611
  H     -10.255370     -0.500186     -0.406743
  H     -10.700550      0.911557      1.417982
  H      -6.995693     -0.260681      2.427937
  H      -9.983589     -4.177928      1.057458
  H      -9.759542     -2.914809      2.274742
  H     -10.229203     -4.557651      2.776638
  H      -7.513326     -3.698324      1.582431
  H      -7.998187     -5.384861      1.746506
  H      -8.237601     -5.044382      4.231504
  H      -8.654911     -2.624388      4.127852
  H      -6.983025     -2.334452      3.610661
  H      -7.207802     -3.837241      6.117030
  H      -7.507861     -0.442434      4.689230
  H      -7.118001      1.583837      6.035060
  H      -6.442728      1.436213      8.422265
  H      -5.875604      0.358952     10.419348
  H      -6.590286     -2.877845      8.138750
  H      -0.671546     -4.159113      6.460782
  H      -1.241114     -4.490424      8.110735
  H      -0.268989     -3.048315      7.779490
  H      -2.561235     -2.255174      7.975160
  H      -2.126492     -2.172243      6.268749
  H      -4.348511     -2.902160      6.447817
  H      -3.445404     -5.067191      8.419948
  H      -4.441736     -3.627850      8.708735
  H      -5.370992     -5.294457      6.530283
  H      -7.165175     -6.853607      6.676280
  H      -8.321120     -8.549779      8.066560
  H      -7.841511     -8.745438     10.498682
  H      -6.830771     -8.189052     12.523811
  H      -4.994028     -5.510616     10.167171
  N      -4.542948     -2.145867      3.949894
  H      -3.660353     -1.631978      3.860470
  H      -5.037380     -1.730959      4.745086
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.456268550106
  N      -3.242317     -4.131850      2.176514
  C      -2.875522     -5.400147      1.553700
  C      -2.707198     -6.456731      2.633024
  N      -3.867202     -6.441107      3.557396
  C      -5.048173     -7.118958      2.977043
  C      -6.314608     -6.549066      3.587336
  N      -6.250459     -5.083981      3.629767
  Mo     -4.431723     -4.266764      3.794025
  N      -3.531610     -4.610286      5.543312
  C      -2.800022     -5.871687      5.686358
  C      -3.517820     -6.959423      4.900435
  H      -2.730972     -6.189877      6.738566
  H      -1.758521     -5.774952      5.327627
  H      -4.458470     -7.216089      5.407962
  H      -2.913104     -7.880484      4.818202
  H      -7.168981     -6.894431      2.978193
  H      -6.480220     -6.962958      4.603579
  H      -5.046747     -6.910368      1.897949
  H      -4.981517     -8.213041      3.119884
  H      -1.914898     -5.325263      1.015564
  H      -3.624702     -5.724401      0.799741
  H      -1.816477     -6.213176      3.228887
  H      -2.568747     -7.464291      2.201702
  C      -1.829452     -1.520483     -0.271926
  C      -2.020904     -2.904019      0.347661
  C      -3.241282     -2.960497      1.278013
  C      -4.573813     -2.790101      0.494952
  N      -5.361535     -1.723179      1.094653
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  C      -8.311412     -1.310729     -1.119729
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  C      -7.419360     -0.522287      1.390008
  C      -9.695829     -4.145087      2.162119
  C      -8.210069     -4.502850      2.228497
  C      -7.604927     -4.507419      3.645557
  C      -7.659347     -3.107015      4.242080
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  C      -7.247750     -0.632040      5.717797
  C      -7.050936      0.527510      6.470161
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  C      -6.498917     -0.778181      8.414619
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  C      -6.698139     -1.948990      7.684893
  C      -1.060161     -3.749169      7.320754
  C      -2.325113     -2.938376      7.037311
  C      -3.607537     -3.725123      6.714184
  C      -4.163693     -4.440581      7.959733
  N      -5.374422     -5.155152      7.606669
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  C      -6.969660     -6.938882      7.935944
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  C      -7.288694     -7.910734     10.141533
  C      -6.307688     -7.049579     10.648040
  S      -5.829480     -7.052481     12.356202
  C      -5.651555     -6.136773      9.811240
  H      -0.956297     -1.504670     -0.939400
  H      -1.674049     -0.759545      0.507003
  H      -2.705165     -1.213141     -0.861822
  H      -1.124722     -3.169191      0.932795
  H      -2.113002     -3.658793     -0.451049
  H      -3.155444     -2.083713      1.938374
  H      -4.382975     -2.555988     -0.565528
  H      -5.118758     -3.758850      0.511022
  H      -5.286727     -1.715706      2.135167
  H      -6.448825     -2.377791     -1.316794
  H      -8.658960     -1.617690     -2.108663
  H     -10.128022     -0.216929     -0.680156
  H     -10.669527      1.100062      1.184030
  H      -7.056483     -0.201701      2.370355
  H     -10.096223     -4.342872      1.157706
  H      -9.873227     -3.082513      2.377303
  H     -10.281417     -4.740915      2.880516
  H      -7.624335     -3.804922      1.611220
  H      -8.059855     -5.503021      1.790349
  H      -8.239254     -5.162491      4.282380
  H      -8.701788     -2.745594      4.182264
  H      -7.049084     -2.435115      3.620196
  H      -7.173343     -3.925745      6.138576
  H      -7.552268     -0.556974      4.673211
  H      -7.204960      1.498097      5.993984
  H      -6.523374      1.399637      8.383484
  H      -5.906454      0.355755     10.387002
  H      -6.555631     -2.926276      8.151035
  H      -0.686387     -4.245427      6.415189
  H      -1.226807     -4.522865      8.083821
  H      -0.258821     -3.093865      7.690988
  H      -2.550536     -2.297756      7.907814
  H      -2.139356     -2.255097      6.193352
  H      -4.362110     -2.970990      6.444571
  H      -3.416629     -5.120350      8.413644
  H      -4.385016     -3.667450      8.713700
  H      -5.420095     -5.359390      6.604663
  H      -7.242964     -6.881667      6.880716
  H      -8.376053     -8.500177      8.377647
  H      -7.798537     -8.620145     10.793607
  H      -6.690086     -8.018081     12.751551
  H      -4.896976     -5.467053     10.225234
  N      -4.616842     -2.199975      3.980900
  H      -3.747074     -1.664175      3.890971
  H      -5.113688     -1.808080      4.784681
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.457921808161
  N      -3.246455     -4.125255      2.150544
  C      -2.896011     -5.401411      1.532635
  C      -2.730757     -6.453382      2.617164
  N      -3.885405     -6.419408      3.549337
  C      -5.076658     -7.090317      2.979748
  C      -6.333840     -6.501992      3.592212
  N      -6.254378     -5.037148      3.618833
  Mo     -4.428131     -4.232440      3.777323
  N      -3.527401     -4.581151      5.526598
  C      -2.802991     -5.847583      5.672506
  C      -3.532624     -6.933776      4.893950
  H      -2.733285     -6.161491      6.726328
  H      -1.761824     -5.760444      5.309659
  H      -4.472532     -7.181389      5.407848
  H      -2.934549     -7.859575      4.813170
  H      -7.196341     -6.845311      2.993999
  H      -6.495856     -6.902182      4.614745
  H      -5.078903     -6.889259      1.899400
  H      -5.020131     -8.183954      3.129807
  H      -1.937962     -5.338196      0.988126
  H      -3.653109     -5.723064      0.785591
  H      -1.832706     -6.215975      3.204481
  H      -2.606750     -7.465096      2.190982
  C      -1.742587     -1.537447     -0.268960
  C      -1.974517     -2.919869      0.339713
  C      -3.212730     -2.958385      1.247411
  C      -4.530034     -2.784689      0.445691
  N      -5.341724     -1.753532      1.072137
  C      -6.599681     -1.433544      0.610790
  C      -7.091425     -1.855951     -0.643311
  C      -8.378320     -1.493549     -1.043083
  C      -9.213672     -0.730415     -0.228602
  C      -8.725670     -0.302812      1.018048
  S      -9.716880      0.632473      2.157904
  C      -7.434158     -0.631425      1.423098
  C      -9.684095     -4.051877      2.143393
  C      -8.201569     -4.420311      2.213161
  C      -7.603309     -4.446004      3.633033
  C      -7.642691     -3.051968      4.244866
  N      -7.177697     -3.043308      5.614419
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  C      -2.315158     -2.902566      7.016934
  C      -3.597666     -3.689226      6.693222
  C      -4.161110     -4.402230      7.935600
  N      -5.360109     -5.124747      7.560527
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  C      -7.608646     -7.814064      8.688755
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  C      -6.381297     -6.994193     10.590358
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  C      -5.704280     -6.084955      9.766669
  H      -0.856324     -1.537046     -0.919316
  H      -1.585938     -0.783106      0.516915
  H      -2.599751     -1.208868     -0.874851
  H      -1.096054     -3.205420      0.941740
  H      -2.064917     -3.669291     -0.464527
  H      -3.130798     -2.079108      1.904173
  H      -4.328017     -2.508830     -0.602392
  H      -5.058726     -3.760446      0.416457
  H      -5.241657     -1.742186      2.108370
  H      -6.477505     -2.477572     -1.294714
  H      -8.746463     -1.828160     -2.015472
  H     -10.225201     -0.478719     -0.548278
  H     -10.767139      0.821765      1.327260
  H      -7.049271     -0.279737      2.384214
  H     -10.077744     -4.225278      1.131857
  H      -9.856475     -2.993016      2.380777
  H     -10.278267     -4.659932      2.844093
  H      -7.608085     -3.718633      1.607698
  H      -8.055974     -5.415354      1.762100
  H      -8.247911     -5.099199      4.262123
  H      -8.676651     -2.669008      4.174207
  H      -7.008515     -2.383995      3.642829
  H      -7.207670     -3.914782      6.133821
  H      -7.466364     -0.501447      4.736223
  H      -7.069547      1.509273      6.110762
  H      -6.437060      1.330378      8.507176
  H      -5.887531      0.221654     10.494483
  H      -6.630972     -2.983160      8.176573
  H      -0.678204     -4.242084      6.458852
  H      -1.241042     -4.459134      8.129736
  H      -0.256718     -3.051660      7.699731
  H      -2.549923     -2.238992      7.867414
  H      -2.112593     -2.242637      6.158703
  H      -4.350803     -2.935262      6.420266
  H      -3.416332     -5.078597      8.398544
  H      -4.396393     -3.628308      8.686115
  H      -5.378941     -5.334626      6.560514
  H      -7.184408     -6.877295      6.789768
  H      -8.355349     -8.489283      8.265662
  H      -7.862557     -8.576601     10.701412
  H      -6.822660     -7.949658     12.688752
  H      -4.969026     -5.405544     10.198463
  N      -4.594984     -2.164777      3.940209
  H      -3.724573     -1.633283      3.838623
  H      -5.088578     -1.756779      4.738938
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.458528306154
  N      -3.250519     -4.098330      2.134612
  C      -2.911431     -5.376404      1.513547
  C      -2.752171     -6.432395      2.594538
  N      -3.905963     -6.390406      3.527039
  C      -5.103558     -7.049619      2.955770
  C      -6.355870     -6.449720      3.567488
  N      -6.263201     -4.986161      3.592953
  Mo     -4.430934     -4.197189      3.762090
  N      -3.538727     -4.562733      5.510963
  C      -2.818706     -5.830842      5.652373
  C      -3.555589     -6.910719      4.870852
  H      -2.750521     -6.147875      6.706115
  H      -1.776964     -5.747909      5.289207
  H      -4.496029     -7.155359      5.385635
  H      -2.961929     -7.839227      4.786676
  H      -7.222483     -6.785492      2.971134
  H      -6.520399     -6.847397      4.590938
  H      -5.103147     -6.846922      1.875804
  H      -5.057102     -8.144050      3.103715
  H      -1.954625     -5.319564      0.966517
  H      -3.672650     -5.690914      0.767980
  H      -1.850640     -6.205093      3.180322
  H      -2.638618     -7.443992      2.164727
  C      -1.645662     -1.520905     -0.232044
  C      -1.919982     -2.905386      0.353417
  C      -3.178159     -2.930824      1.235758
  C      -4.476179     -2.752024      0.410346
  N      -5.321831     -1.767728      1.062735
  C      -6.606465     -1.519745      0.633258
  C      -7.113906     -1.998760     -0.593911
  C      -8.432873     -1.721473     -0.955468
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  C      -7.456874     -0.746923      1.456346
  C      -9.688672     -3.969635      2.124301
  C      -8.205768     -4.338376      2.192124
  C      -7.607008     -4.381423      3.611539
  C      -7.630971     -2.993730      4.238147
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  C      -6.528102      0.402732      7.972435
  C      -6.453778     -0.886769      8.526290
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  C      -2.312027     -2.895226      7.000087
  C      -3.600708     -3.671737      6.677412
  C      -4.165476     -4.389604      7.915984
  N      -5.367719     -5.102698      7.533092
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  C      -7.395301     -7.824250     10.017215
  C      -6.437753     -6.955960     10.556423
  S      -6.040700     -6.934487     12.284885
  C      -5.743227     -6.055613      9.737556
  H      -0.746543     -1.531584     -0.864951
  H      -1.487714     -0.780146      0.566799
  H      -2.483185     -1.165628     -0.850676
  H      -1.061321     -3.216969      0.970793
  H      -2.008922     -3.642318     -0.462361
  H      -3.102534     -2.050982      1.892203
  H      -4.256804     -2.425570     -0.620361
  H      -4.982414     -3.735530      0.326420
  H      -5.196764     -1.745214      2.095165
  H      -6.486750     -2.599526     -1.250979
  H      -8.814194     -2.099876     -1.906560
  H     -10.318368     -0.804187     -0.416062
  H     -10.875978      0.492460      1.456013
  H      -7.059841     -0.350164      2.393467
  H     -10.077032     -4.120599      1.107140
  H      -9.864071     -2.917025      2.384400
  H     -10.285736     -4.593956      2.808285
  H      -7.611739     -3.630714      1.594813
  H      -8.060482     -5.328030      1.730310
  H      -8.256979     -5.033845      4.236433
  H      -8.659412     -2.594772      4.173563
  H      -6.987274     -2.328134      3.644142
  H      -7.206676     -3.893063      6.111880
  H      -7.391350     -0.447661      4.776534
  H      -6.948884      1.525895      6.188778
  H      -6.335336      1.284320      8.583492
  H      -5.833574      0.125257     10.554781
  H      -6.644984     -3.013139      8.172803
  H      -0.690097     -4.270970      6.482275
  H      -1.263642     -4.438740      8.155572
  H      -0.258564     -3.055234      7.694815
  H      -2.547738     -2.215845      7.837259
  H      -2.094993     -2.251855      6.132918
  H      -4.350051     -2.912325      6.410064
  H      -3.423855     -5.074422      8.371834
  H      -4.394516     -3.620584      8.673377
  H      -5.386328     -5.305971      6.532133
  H      -7.193525     -6.845956      6.745170
  H      -8.396416     -8.442418      8.213033
  H      -7.934744     -8.524762     10.654942
  H      -6.908625     -7.905013     12.651189
  H      -5.006363     -5.381874     10.175479
  N      -4.583178     -2.130054      3.921588
  H      -3.712020     -1.600619      3.818310
  H      -5.073459     -1.716895      4.721182
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.459144905775
  N      -3.278285     -4.105355      2.112700
  C      -2.950912     -5.384422      1.487080
  C      -2.778140     -6.439516      2.566777
  N      -3.919482     -6.396127      3.513283
  C      -5.122579     -7.059053      2.959117
  C      -6.366542     -6.458267      3.585096
  N      -6.278276     -4.994721      3.595676
  Mo     -4.446307     -4.200726      3.748717
  N      -3.548048     -4.565751      5.492512
  C      -2.814867     -5.825788      5.628026
  C      -3.551834     -6.912076      4.854632
  H      -2.733731     -6.140421      6.681866
  H      -1.777442     -5.734807      5.253913
  H      -4.484332     -7.163688      5.380340
  H      -2.951591     -7.835814      4.764717
  H      -7.242897     -6.802904      3.007574
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  H      -5.136502     -6.860145      1.878655
  H      -5.072430     -8.152902      3.110209
  H      -2.001255     -5.329933      0.928061
  H      -3.722364     -5.697898      0.751778
  H      -1.868480     -6.212307      3.139964
  H      -2.671143     -7.451796      2.136447
  C      -1.573422     -1.527473     -0.178822
  C      -1.894639     -2.917752      0.367987
  C      -3.169769     -2.931017      1.227044
  C      -4.447109     -2.722570      0.378553
  N      -5.319288     -1.780973      1.054663
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  C      -7.456437     -0.764559      1.437554
  C      -9.747588     -4.028292      2.202557
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  C      -7.624951     -4.396052      3.639798
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  C      -6.458570     -0.909698      8.556919
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  C      -2.322016     -2.879745      6.963584
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  C      -4.158100     -4.389726      7.896582
  N      -5.353065     -5.115711      7.516180
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  C      -6.438265     -6.911504     10.567977
  S      -6.059760     -6.847636     12.299957
  C      -5.743102     -6.023338      9.736804
  H      -0.664218     -1.547572     -0.797254
  H      -1.408900     -0.810427      0.640561
  H      -2.390547     -1.134428     -0.802547
  H      -1.056347     -3.266631      0.993531
  H      -1.987546     -3.632270     -0.467092
  H      -3.092378     -2.057154      1.891290
  H      -4.199225     -2.338358     -0.625595
  H      -4.940555     -3.703994      0.225956
  H      -5.210803     -1.785172      2.088138
  H      -6.430232     -2.515117     -1.316614
  H      -8.739040     -1.972428     -2.008803
  H     -10.268713     -0.721247     -0.507886
  H     -10.876366      0.476806      1.411559
  H      -7.080858     -0.409073      2.399661
  H     -10.151901     -4.169420      1.190373
  H      -9.947669     -2.986198      2.488169
  H     -10.312707     -4.682867      2.885140
  H      -7.692355     -3.630185      1.628395
  H      -8.093691     -5.340227      1.760970
  H      -8.257270     -5.052763      4.277933
  H      -8.676564     -2.611328      4.210137
  H      -7.007229     -2.342499      3.671726
  H      -7.198214     -3.914058      6.135474
  H      -7.413425     -0.465824      4.812275
  H      -6.966452      1.506564      6.226234
  H      -6.340596      1.261436      8.616810
  H      -5.826371      0.099054     10.583448
  H      -6.650621     -3.035565      8.201290
  H      -0.694724     -4.266526      6.492843
  H      -1.268309     -4.378708      8.170877
  H      -0.269558     -3.007816      7.663048
  H      -2.566957     -2.180847      7.782447
  H      -2.104608     -2.257183      6.081263
  H      -4.363352     -2.916772      6.391056
  H      -3.409071     -5.067351      8.350877
  H      -4.393001     -3.622211      8.654056
  H      -5.362743     -5.335706      6.518569
  H      -7.146841     -6.901262      6.746320
  H      -8.352446     -8.473618      8.237614
  H      -7.920002     -8.492703     10.686303
  H      -6.919505     -7.820684     12.677670
  H      -5.017126     -5.333157     10.166264
  N      -4.593030     -2.135219      3.890694
  H      -3.725064     -1.601936      3.778783
  H      -5.083226     -1.712426      4.685660
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.459521578060
  N      -3.303517     -4.090574      2.099512
  C      -2.983730     -5.363415      1.456806
  C      -2.799616     -6.430315      2.522249
  N      -3.932899     -6.397870      3.477681
  C      -5.139160     -7.057246      2.926420
  C      -6.379160     -6.463458      3.565609
  N      -6.293250     -5.000446      3.587033
  Mo     -4.460726     -4.207048      3.740689
  N      -3.554233     -4.586467      5.474413
  C      -2.816345     -5.845317      5.591748
  C      -3.555331     -6.926003      4.811848
  H      -2.726762     -6.171587      6.641211
  H      -1.781593     -5.748896      5.211692
  H      -4.483473     -7.185187      5.341044
  H      -2.953386     -7.847319      4.708726
  H      -7.258452     -6.804295      2.990873
  H      -6.517473     -6.862191      4.593102
  H      -5.160719     -6.849398      1.847701
  H      -5.086889     -8.152407      3.067369
  H      -2.040237     -5.303784      0.888130
  H      -3.762596     -5.668852      0.726451
  H      -1.884798     -6.209203      3.089385
  H      -2.696324     -7.437488      2.078935
  C      -1.472546     -1.538296     -0.114694
  C      -1.864490     -2.927642      0.385341
  C      -3.150693     -2.907638      1.229400
  C      -4.405155     -2.650431      0.359213
  N      -5.293883     -1.734213      1.047445
  C      -6.570077     -1.483198      0.601720
  C      -7.048478     -1.923630     -0.651791
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  S      -9.792684      0.357564      2.211996
  C      -7.445067     -0.746676      1.434493
  C      -9.774329     -4.048379      2.216722
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  N      -7.190348     -3.037983      5.633627
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  C      -7.191905     -0.609704      5.853623
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  C      -6.497454     -0.902882      8.551175
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  C      -6.734452     -2.031507      7.770163
  C      -1.061298     -3.721223      7.322162
  C      -2.300549     -2.911881      6.934642
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  N      -5.346471     -5.121462      7.530844
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  C      -7.366690     -7.763122     10.106919
  C      -6.408868     -6.876415     10.615405
  S      -6.010183     -6.795590     12.341289
  C      -5.717300     -6.003932      9.764824
  H      -0.559357     -1.581448     -0.725111
  H      -1.283073     -0.855530      0.727390
  H      -2.263608     -1.088939     -0.732646
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  H      -4.898469     -3.619580      0.142565
  H      -5.178336     -1.732436      2.082062
  H      -6.399906     -2.492116     -1.316914
  H      -8.721236     -1.990890     -2.001348
  H     -10.264927     -0.756223     -0.499638
  H     -10.892698      0.410152      1.428167
  H      -7.072939     -0.382795      2.394939
  H     -10.181356     -4.180381      1.204295
  H      -9.973402     -3.008996      2.511935
  H     -10.337615     -4.709170      2.894888
  H      -7.724641     -3.649932      1.626537
  H      -8.122050     -5.359169      1.769758
  H      -8.268089     -5.068482      4.282883
  H      -8.701029     -2.629976      4.214919
  H      -7.036914     -2.351026      3.667801
  H      -7.205704     -3.922227      6.133395
  H      -7.479289     -0.478677      4.811113
  H      -7.065181      1.502567      6.222719
  H      -6.423806      1.270174      8.611172
  H      -5.882590      0.119600     10.574947
  H      -6.648013     -3.032202      8.197043
  H      -0.691444     -4.328193      6.484897
  H      -1.255103     -4.396947      8.168866
  H      -0.245634     -3.048034      7.622845
  H      -2.536921     -2.197974      7.742272
  H      -2.078780     -2.305139      6.042534
  H      -4.346951     -2.931394      6.383558
  H      -3.391089     -5.083943      8.338987
  H      -4.359712     -3.630779      8.647599
  H      -5.378685     -5.343020      6.534741
  H      -7.163938     -6.902349      6.802212
  H      -8.365033     -8.446906      8.325087
  H      -7.904821     -8.441909     10.768771
  H      -6.864018     -7.766037     12.739343
  H      -4.979011     -5.316267     10.178540
  N      -4.607099     -2.142529      3.896407
  H      -3.738995     -1.607085      3.796470
  H      -5.101521     -1.725474      4.691710
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.459857929472
  N      -3.322605     -4.069065      2.088967
  C      -3.014638     -5.341047      1.435870
  C      -2.819809     -6.414751      2.492689
  N      -3.944587     -6.386170      3.457606
  C      -5.155845     -7.043179      2.914096
  C      -6.389965     -6.449939      3.564891
  N      -6.304271     -4.986831      3.584419
  Mo     -4.470542     -4.195572      3.734888
  N      -3.562596     -4.586083      5.462486
  C      -2.815803     -5.840036      5.567121
  C      -3.555442     -6.920194      4.786460
  H      -2.715895     -6.171609      6.614100
  H      -1.784695     -5.735772      5.179351
  H      -4.478305     -7.186654      5.321021
  H      -2.949671     -7.837541      4.673326
  H      -7.274798     -6.792298      2.999565
  H      -6.517678     -6.848583      4.593924
  H      -5.186051     -6.831917      1.836126
  H      -5.103372     -8.138840      3.050879
  H      -2.080415     -5.282134      0.853504
  H      -3.804581     -5.641400      0.715843
  H      -1.899499     -6.197930      3.052645
  H      -2.722186     -7.419292      2.042221
  C      -1.411404     -1.503022     -0.039274
  C      -1.837341     -2.898890      0.412363
  C      -3.138646     -2.879117      1.234378
  C      -4.372618     -2.610015      0.342282
  N      -5.306051     -1.754170      1.046997
  C      -6.580962     -1.522934      0.591862
  C      -7.036740     -1.951719     -0.674669
  C      -8.355761     -1.703025     -1.057615
  C      -9.254515     -1.044541     -0.218741
  C      -8.800336     -0.606230      1.037457
  S      -9.862997      0.209357      2.201611
  C      -7.481892     -0.822067      1.428261
  C      -9.806134     -4.048424      2.263162
  C      -8.309310     -4.360073      2.262398
  C      -7.651453     -4.392945      3.655779
  C      -7.661529     -3.005974      4.281589
  N      -7.172817     -3.025462      5.643842
  C      -7.022315     -1.895795      6.409355
  C      -7.144788     -0.597716      5.862947
  C      -6.897260      0.515553      6.666483
  C      -6.531586      0.390491      8.006581
  C      -6.434521     -0.899290      8.556080
  S      -5.983119     -1.184196     10.249897
  C      -6.688671     -2.024971      7.775979
  C      -1.069547     -3.722534      7.329168
  C      -2.306709     -2.917856      6.926447
  C      -3.599968     -3.698392      6.631896
  C      -4.139583     -4.422526      7.879477
  N      -5.349323     -5.134341      7.519389
  C      -5.994482     -6.004006      8.371812
  C      -6.968640     -6.894066      7.864642
  C      -7.656190     -7.740828      8.725152
  C      -7.408598     -7.739067     10.101619
  C      -6.443491     -6.859658     10.609051
  S      -6.052871     -6.771618     12.336429
  C      -5.738002     -6.000381      9.756481
  H      -0.489782     -1.545012     -0.636692
  H      -1.222348     -0.849887      0.825681
  H      -2.183733     -1.020327     -0.655466
  H      -1.042747     -3.337648      1.037549
  H      -1.951384     -3.554106     -0.466909
  H      -3.047850     -2.016765      1.912981
  H      -4.071228     -2.122362     -0.602217
  H      -4.831300     -3.580586      0.063836
  H      -5.191263     -1.753968      2.081283
  H      -6.366069     -2.488348     -1.344907
  H      -8.697331     -2.042849     -2.037855
  H     -10.285905     -0.875870     -0.529324
  H     -10.971455      0.201524      1.426795
  H      -7.127245     -0.463997      2.397581
  H     -10.223199     -4.165838      1.252968
  H     -10.012069     -3.016827      2.579510
  H     -10.355455     -4.726653      2.935423
  H      -7.769107     -3.627375      1.644257
  H      -8.147812     -5.340705      1.787783
  H      -8.269596     -5.049380      4.308595
  H      -8.689021     -2.603266      4.236112
  H      -7.026402     -2.342332      3.676010
  H      -7.179539     -3.911112      6.140733
  H      -7.441479     -0.463703      4.823228
  H      -6.994407      1.512683      6.232289
  H      -6.337637      1.273029      8.616852
  H      -5.796554      0.114735     10.576958
  H      -6.612532     -3.026386      8.203023
  H      -0.702660     -4.348937      6.505171
  H      -1.262503     -4.377794      8.191384
  H      -0.251635     -3.044111      7.612679
  H      -2.547307     -2.194018      7.724148
  H      -2.080884     -2.321689      6.028026
  H      -4.355938     -2.938390      6.386743
  H      -3.389283     -5.110093      8.316412
  H      -4.352920     -3.658973      8.646693
  H      -5.382809     -5.356829      6.523072
  H      -7.178656     -6.903291      6.792404
  H      -8.405642     -8.423374      8.319024
  H      -7.958060     -8.407083     10.765250
  H      -6.918846     -7.731304     12.735448
  H      -4.994072     -5.318236     10.169475
  N      -4.612732     -2.131735      3.891897
  H      -3.746009     -1.592868      3.797169
  H      -5.112677     -1.715770      4.683903
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.460048318839
  N      -3.343809     -4.054574      2.079069
  C      -3.050937     -5.327131      1.417650
  C      -2.841476     -6.404238      2.468285
  N      -3.955226     -6.378692      3.445259
  C      -5.171405     -7.036052      2.913824
  C      -6.398493     -6.443950      3.577791
  N      -6.315003     -4.980473      3.594938
  Mo     -4.479433     -4.189984      3.731373
  N      -3.560747     -4.581764      5.449400
  C      -2.807631     -5.832232      5.544036
  C      -3.551927     -6.913780      4.769570
  H      -2.694023     -6.165434      6.589100
  H      -1.781408     -5.723036      5.144643
  H      -4.469019     -7.182825      5.312719
  H      -2.944696     -7.828941      4.648813
  H      -7.288914     -6.788903      3.022284
  H      -6.514095     -6.842701      4.608421
  H      -5.213001     -6.824160      1.836311
  H      -5.117083     -8.131752      3.049168
  H      -2.128765     -5.270883      0.817005
  H      -3.855192     -5.624312      0.712822
  H      -1.915177     -6.188314      3.018741
  H      -2.748821     -7.407181      2.013275
  C      -1.357362     -1.486696      0.029049
  C      -1.817869     -2.886067      0.434455
  C      -3.131517     -2.861328      1.237452
  C      -4.345161     -2.579454      0.326063
  N      -5.317174     -1.778620      1.040864
  C      -6.587643     -1.557542      0.575115
  C      -7.027150     -1.978211     -0.700567
  C      -8.345650     -1.741817     -1.092809
  C      -9.259020     -1.098042     -0.258583
  C      -8.819750     -0.662631      1.003911
  S      -9.896824      0.150810      2.157228
  C      -7.503601     -0.870708      1.406524
  C      -9.833923     -4.068405      2.305351
  C      -8.332845     -4.357249      2.289095
  C      -7.662650     -4.389130      3.677205
  C      -7.668248     -3.002776      4.303292
  N      -7.179034     -3.025978      5.665429
  C      -7.017502     -1.899125      6.431730
  C      -7.137585     -0.599188      5.889099
  C      -6.879702      0.511230      6.693463
  C      -6.505484      0.381599      8.031047
  C      -6.409697     -0.910019      8.576920
  S      -5.946311     -1.201120     10.266716
  C      -6.673477     -2.032868      7.795395
  C      -1.061154     -3.726562      7.324191
  C      -2.294125     -2.921512      6.911922
  C      -3.590678     -3.698294      6.621502
  C      -4.125504     -4.429619      7.866265
  N      -5.342145     -5.129192      7.507299
  C      -5.997313     -5.990583      8.359711
  C      -6.983956     -6.867256      7.852807
  C      -7.681812     -7.704597      8.714182
  C      -7.433067     -7.706857     10.090102
  C      -6.455348     -6.841332     10.596661
  S      -6.060708     -6.759674     12.323718
  C      -5.738691     -5.991352      9.744161
  H      -0.427735     -1.530464     -0.556128
  H      -1.168508     -0.862934      0.915650
  H      -2.110290     -0.970212     -0.584556
  H      -1.040885     -3.357780      1.057819
  H      -1.932020     -3.513489     -0.465030
  H      -3.044833     -2.002803      1.922066
  H      -4.025548     -2.045077     -0.587209
  H      -4.771008     -3.547938     -0.006782
  H      -5.200184     -1.771582      2.074852
  H      -6.343169     -2.499014     -1.370471
  H      -8.674391     -2.076928     -2.079164
  H     -10.287816     -0.932221     -0.580132
  H     -11.001649      0.127678      1.375976
  H      -7.161353     -0.515229      2.380882
  H     -10.255050     -4.169384      1.294901
  H     -10.053540     -3.047023      2.645813
  H     -10.369365     -4.769176      2.965419
  H      -7.809815     -3.611931      1.670761
  H      -8.160262     -5.333114      1.807258
  H      -8.274683     -5.045442      4.335290
  H      -8.694263     -2.595675      4.258548
  H      -7.031550     -2.341622      3.697591
  H      -7.179342     -3.913578      6.157313
  H      -7.440601     -0.461641      4.851996
  H      -6.976058      1.509505      6.262260
  H      -6.303371      1.261930      8.642081
  H      -5.761876      0.096845     10.598562
  H      -6.598122     -3.035478      8.220105
  H      -0.703449     -4.372750      6.511583
  H      -1.252023     -4.360917      8.201665
  H      -0.237526     -3.046879      7.587904
  H      -2.533231     -2.188180      7.701813
  H      -2.064631     -2.334966      6.007855
  H      -4.346760     -2.935568      6.383835
  H      -3.377131     -5.126417      8.291249
  H      -4.329050     -3.672524      8.641961
  H      -5.381442     -5.349464      6.510181
  H      -7.194638     -6.873634      6.781031
  H      -8.441428     -8.376317      8.308114
  H      -7.991299     -8.367148     10.754123
  H      -6.939780     -7.707313     12.722899
  H      -4.984736     -5.320602     10.156826
  N      -4.618732     -2.124633      3.887544
  H      -3.753231     -1.583698      3.792444
  H      -5.118161     -1.708857      4.680380
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.460145859895
  N      -3.372988     -4.047950      2.074916
  C      -3.093827     -5.319370      1.403470
  C      -2.874981     -6.401131      2.448273
  N      -3.981252     -6.379686      3.434825
  C      -5.199725     -7.039543      2.911317
  C      -6.423785     -6.449649      3.582485
  N      -6.342317     -4.985473      3.601100
  Mo     -4.505648     -4.193851      3.727029
  N      -3.576460     -4.581600      5.438052
  C      -2.820405     -5.831894      5.526235
  C      -3.568281     -6.914573      4.756561
  H      -2.696836     -6.166638      6.569439
  H      -1.797762     -5.719842      5.118352
  H      -4.482246     -7.183270      5.305253
  H      -2.961355     -7.829410      4.631954
  H      -7.315748     -6.795051      3.029424
  H      -6.534551     -6.850998      4.612552
  H      -5.248489     -6.828284      1.834018
  H      -5.142602     -8.135083      3.046748
  H      -2.180413     -5.264707      0.789263
  H      -3.909099     -5.611276      0.709573
  H      -1.945011     -6.185845      2.992782
  H      -2.784945     -7.402262      1.988775
  C      -1.294220     -1.481451      0.127504
  C      -1.795757     -2.881577      0.479090
  C      -3.125739     -2.848254      1.254558
  C      -4.312224     -2.533742      0.320884
  N      -5.318293     -1.788785      1.047573
  C      -6.581343     -1.564964      0.569513
  C      -7.001332     -1.957229     -0.722116
  C      -8.316242     -1.721964     -1.125211
  C      -9.245670     -1.103637     -0.288641
  C      -8.824770     -0.691471      0.987807
  S      -9.918763      0.100695      2.141185
  C      -7.513392     -0.902629      1.403434
  C      -9.866284     -4.093761      2.313057
  C      -8.363639     -4.372936      2.294529
  C      -7.690717     -4.396599      3.681641
  C      -7.692654     -3.006291      4.299315
  N      -7.201460     -3.023656      5.660777
  C      -7.021338     -1.893758      6.418241
  C      -7.132079     -0.595743      5.869159
  C      -6.859218      0.516571      6.666276
  C      -6.477893      0.390886      8.002366
  C      -6.387664     -0.898722      8.553662
  S      -5.909921     -1.184768     10.239817
  C      -6.666090     -2.023328      7.779622
  C      -1.068205     -3.715960      7.307597
  C      -2.304253     -2.917532      6.892254
  C      -3.600820     -3.698777      6.612045
  C      -4.122834     -4.429923      7.861897
  N      -5.339053     -5.136085      7.516314
  C      -5.983980     -5.997430      8.376114
  C      -6.976463     -6.873971      7.880186
  C      -7.663074     -7.712967      8.748967
  C      -7.397494     -7.716750     10.121818
  C      -6.414327     -6.851065     10.617336
  S      -5.998365     -6.770564     12.339502
  C      -5.708556     -5.999744      9.757043
  H      -0.352470     -1.529041     -0.438013
  H      -1.112302     -0.890394      1.037881
  H      -2.020665     -0.928305     -0.486626
  H      -1.042808     -3.390388      1.102719
  H      -1.904939     -3.478069     -0.442051
  H      -3.041276     -2.001146      1.953577
  H      -3.967804     -1.946953     -0.550479
  H      -4.710973     -3.487704     -0.078642
  H      -5.205319     -1.791202      2.081785
  H      -6.304964     -2.456146     -1.395636
  H      -8.629731     -2.037732     -2.122836
  H     -10.270607     -0.935548     -0.620468
  H     -11.010067      0.098986      1.341328
  H      -7.186122     -0.566970      2.390040
  H     -10.285694     -4.184689      1.300982
  H     -10.092316     -3.077673      2.665641
  H     -10.398467     -4.805473      2.963939
  H      -7.847436     -3.625312      1.674267
  H      -8.185101     -5.349062      1.814974
  H      -8.301887     -5.049269      4.344014
  H      -8.717293     -2.595575      4.252072
  H      -7.054257     -2.351230      3.688944
  H      -7.207949     -3.908495      6.157483
  H      -7.437277     -0.460409      4.832170
  H      -6.949141      1.513369      6.230048
  H      -6.264050      1.272736      8.607487
  H      -5.726026      0.114577     10.567779
  H      -6.593877     -3.024332      8.208832
  H      -0.718439     -4.377045      6.503703
  H      -1.250391     -4.333733      8.198867
  H      -0.242089     -3.031860      7.550862
  H      -2.541180     -2.177440      7.676459
  H      -2.078954     -2.338119      5.982499
  H      -4.360756     -2.938421      6.378341
  H      -3.367382     -5.122423      8.281631
  H      -4.323481     -3.671974      8.638121
  H      -5.389519     -5.356979      6.520226
  H      -7.201162     -6.878824      6.811110
  H      -8.427072     -8.384528      8.351384
  H      -7.947230     -8.378046     10.791837
  H      -6.867087     -7.723346     12.748431
  H      -4.949542     -5.329886     10.161966
  N      -4.647941     -2.125934      3.886924
  H      -3.779850     -1.585586      3.815687
  H      -5.164752     -1.714256      4.670776
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.460195024274
  N      -3.388675     -4.036610      2.076070
  C      -3.123199     -5.307102      1.396588
  C      -2.888858     -6.390479      2.435926
  N      -3.983931     -6.373712      3.435899
  C      -5.205771     -7.038849      2.926935
  C      -6.424102     -6.452605      3.611918
  N      -6.348666     -4.988114      3.627532
  Mo     -4.512381     -4.189202      3.734429
  N      -3.566366     -4.573835      5.436218
  C      -2.803114     -5.821195      5.514274
  C      -3.553282     -6.907325      4.752352
  H      -2.664556     -6.156068      6.555404
  H      -1.786633     -5.701797      5.093313
  H      -4.460110     -7.180920      5.310499
  H      -2.942850     -7.818706      4.620397
  H      -7.320711     -6.802413      3.069843
  H      -6.521104     -6.852668      4.643505
  H      -5.267685     -6.828669      1.850154
  H      -5.142683     -8.133896      3.063152
  H      -2.221416     -5.252397      0.765143
  H      -3.951857     -5.596698      0.718063
  H      -1.953752     -6.172529      2.970554
  H      -2.801120     -7.390537      1.973847
  C      -1.279105     -1.471294      0.168626
  C      -1.792112     -2.871809      0.501648
  C      -3.129523     -2.836294      1.263560
  C      -4.305502     -2.517412      0.317596
  N      -5.334772     -1.801057      1.036922
  C      -6.589530     -1.572604      0.544245
  C      -6.999802     -1.973739     -0.747940
  C      -8.311425     -1.742002     -1.162781
  C      -9.247621     -1.116588     -0.339067
  C      -8.834936     -0.689631      0.935259
  S      -9.935509      0.119741      2.071273
  C      -7.527434     -0.899385      1.363233
  C      -9.883388     -4.138684      2.347641
  C      -8.376353     -4.392307      2.323348
  C      -7.699719     -4.405804      3.709025
  C      -7.705842     -3.011501      4.318463
  N      -7.217858     -3.022047      5.680728
  C      -7.023783     -1.891483      6.432608
  C      -7.137125     -0.594320      5.883039
  C      -6.848017      0.518120      6.673787
  C      -6.447897      0.393486      8.003771
  C      -6.356555     -0.895338      8.556848
  S      -5.854427     -1.180250     10.236113
  C      -6.651020     -2.019985      7.789383
  C      -1.056186     -3.720850      7.316998
  C      -2.289820     -2.920352      6.898168
  C      -3.587093     -3.699146      6.616318
  C      -4.107512     -4.439090      7.860249
  N      -5.331584     -5.129869      7.511122
  C      -5.987397     -5.990048      8.363592
  C      -6.999008     -6.840763      7.860992
  C      -7.696368     -7.678835      8.722004
  C      -7.422719     -7.706841     10.093226
  C      -6.421451     -6.865728     10.594974
  S      -5.993907     -6.817332     12.315471
  C      -5.705051     -6.015254      9.742596
  H      -0.331422     -1.518228     -0.386631
  H      -1.105242     -0.890258      1.086880
  H      -1.995757     -0.909216     -0.448373
  H      -1.047842     -3.391037      1.127005
  H      -1.894743     -3.458475     -0.426621
  H      -3.051161     -1.992543      1.967169
  H      -3.951724     -1.912320     -0.537381
  H      -4.682902     -3.469759     -0.105888
  H      -5.219277     -1.773937      2.069938
  H      -6.298472     -2.477719     -1.412753
  H      -8.617395     -2.067716     -2.159572
  H     -10.270130     -0.952274     -0.679961
  H     -11.025405      0.094598      1.270720
  H      -7.206024     -0.552742      2.347589
  H     -10.304230     -4.222971      1.335480
  H     -10.125991     -3.131567      2.714860
  H     -10.401269     -4.868136      2.990498
  H      -7.873780     -3.634674      1.703135
  H      -8.182822     -5.364219      1.841650
  H      -8.305895     -5.057247      4.377382
  H      -8.730641     -2.601714      4.266300
  H      -7.067255     -2.359231      3.704835
  H      -7.213256     -3.906254      6.178473
  H      -7.453791     -0.458842      4.849826
  H      -6.938615      1.514639      6.236314
  H      -6.220711      1.275318      8.602765
  H      -5.647606      0.117814     10.555340
  H      -6.575336     -3.020512      8.219069
  H      -0.713407     -4.392898      6.519240
  H      -1.238303     -4.328219      8.215763
  H      -0.224917     -3.039440      7.549790
  H      -2.525241     -2.178981      7.681230
  H      -2.061841     -2.342502      5.988159
  H      -4.347175     -2.937368      6.388313
  H      -3.355297     -5.142088      8.268400
  H      -4.298859     -3.687918      8.645308
  H      -5.385864     -5.342005      6.513331
  H      -7.231501     -6.824640      6.793432
  H      -8.475104     -8.330199      8.319793
  H      -7.980100     -8.367789     10.757145
  H      -6.882686     -7.754160     12.717753
  H      -4.931315     -5.365397     10.152415
  N      -4.657213     -2.119735      3.896534
  H      -3.789886     -1.578801      3.824716
  H      -5.172922     -1.711135      4.683118
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.460222008050
  N      -3.394653     -4.041109      2.066712
  C      -3.142144     -5.310876      1.381628
  C      -2.909276     -6.397970      2.417388
  N      -3.999804     -6.376465      3.423218
  C      -5.226704     -7.036433      2.920029
  C      -6.439058     -6.445826      3.612274
  N      -6.357244     -4.981607      3.631749
  Mo     -4.516378     -4.189722      3.726378
  N      -3.560061     -4.577581      5.421937
  C      -2.804670     -5.830580      5.495631
  C      -3.565086     -6.912138      4.737593
  H      -2.662206     -6.166397      6.535912
  H      -1.790066     -5.716422      5.068583
  H      -4.470774     -7.180313      5.300289
  H      -2.960743     -7.827335      4.603043
  H      -7.339680     -6.789442      3.073028
  H      -6.533362     -6.848153      4.643246
  H      -5.293315     -6.825370      1.843704
  H      -5.166908     -8.131781      3.055712
  H      -2.243442     -5.259618      0.745086
  H      -3.976826     -5.592919      0.707372
  H      -1.970434     -6.185934      2.947720
  H      -2.829558     -7.397897      1.953446
  C      -1.243141     -1.480337      0.202385
  C      -1.770489     -2.878601      0.522235
  C      -3.117662     -2.837462      1.266195
  C      -4.279088     -2.498659      0.308478
  N      -5.322228     -1.811965      1.036107
  C      -6.575993     -1.583494      0.541485
  C      -6.976067     -1.961045     -0.761176
  C      -8.288826     -1.737324     -1.176459
  C      -9.237585     -1.146031     -0.341274
  C      -8.835719     -0.743397      0.944410
  S      -9.953952      0.014967      2.097991
  C      -7.526205     -0.941950      1.371722
  C      -9.886140     -4.119324      2.344592
  C      -8.379827     -4.378432      2.325052
  C      -7.707459     -4.396677      3.712469
  C      -7.719510     -3.003554      4.327064
  N      -7.235837     -3.013710      5.690931
  C      -7.050447     -1.883256      6.445660
  C      -7.180534     -0.585640      5.900591
  C      -6.903599      0.527683      6.694681
  C      -6.500481      0.403570      8.023870
  C      -6.391732     -0.886117      8.572160
  S      -5.885025     -1.170415     10.250583
  C      -6.673593     -2.011645      7.801619
  C      -1.036943     -3.741465      7.293263
  C      -2.265973     -2.931868      6.877251
  C      -3.570164     -3.701640      6.601861
  C      -4.091351     -4.434377      7.849608
  N      -5.322782     -5.116246      7.508891
  C      -5.977646     -5.973362      8.365136
  C      -7.003439     -6.811879      7.870289
  C      -7.698750     -7.647756      8.735145
  C      -7.409592     -7.684839     10.103230
  C      -6.394610     -6.855825     10.597259
  S      -5.947030     -6.819422     12.312984
  C      -5.679607     -6.008262      9.740554
  H      -0.287570     -1.530989     -0.339304
  H      -1.079341     -0.904069      1.125704
  H      -1.947710     -0.911863     -0.422684
  H      -1.038964     -3.406692      1.155109
  H      -1.863825     -3.460131     -0.410390
  H      -3.042125     -2.001312      1.978831
  H      -3.915163     -1.866617     -0.522798
  H      -4.644563     -3.438994     -0.150005
  H      -5.208008     -1.793148      2.069666
  H      -6.265959     -2.439982     -1.434387
  H      -8.586415     -2.044382     -2.181711
  H     -10.262068     -0.991895     -0.680918
  H     -11.038585      0.000522      1.289979
  H      -7.213276     -0.613772      2.365249
  H     -10.303483     -4.196895      1.330661
  H     -10.126188     -3.113323      2.715595
  H     -10.409182     -4.850046      2.981917
  H      -7.871979     -3.621720      1.708708
  H      -8.188271     -5.349577      1.841925
  H      -8.315759     -5.050813      4.376520
  H      -8.746045     -2.598012      4.272479
  H      -7.082414     -2.346847      3.716721
  H      -7.228336     -3.899122      6.187457
  H      -7.501982     -0.450066      4.868868
  H      -7.008131      1.524210      6.261132
  H      -6.284762      1.286322      8.626177
  H      -5.693218      0.129038     10.573009
  H      -6.582677     -3.012670      8.227205
  H      -0.703563     -4.419681      6.496656
  H      -1.221305     -4.344278      8.194735
  H      -0.198332     -3.067096      7.520501
  H      -2.492193     -2.187972      7.660563
  H      -2.036593     -2.356868      5.965853
  H      -4.325357     -2.934789      6.374318
  H      -3.342485     -5.141825      8.255984
  H      -4.272985     -3.679217      8.633471
  H      -5.387753     -5.324783      6.511250
  H      -7.248467     -6.788151      6.805752
  H      -8.488124     -8.289965      8.339197
  H      -7.965672     -8.343768     10.770419
  H      -6.839166     -7.750388     12.721540
  H      -4.895091     -5.367783     10.144559
  N      -4.652349     -2.118914      3.893166
  H      -3.782283     -1.583976      3.809644
  H      -5.151359     -1.711176      4.690695
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.460285805925
  N      -3.392863     -4.044360      2.073564
  C      -3.130748     -5.314741      1.394485
  C      -2.903739     -6.398434      2.434722
  N      -4.000559     -6.375292      3.433015
  C      -5.223690     -7.037783      2.923759
  C      -6.441237     -6.448284      3.608093
  N      -6.361202     -4.984042      3.625915
  Mo     -4.522798     -4.188514      3.728184
  N      -3.572585     -4.571859      5.429491
  C      -2.816932     -5.823695      5.510090
  C      -3.572888     -6.907227      4.750892
  H      -2.680893     -6.156696      6.552180
  H      -1.799833     -5.710261      5.088800
  H      -4.481148     -7.175020      5.309567
  H      -2.967183     -7.822363      4.622007
  H      -7.338619     -6.793729      3.064561
  H      -6.540334     -6.849227      4.639235
  H      -5.284321     -6.828330      1.846746
  H      -5.162862     -8.132806      3.061427
  H      -2.225860     -5.262070      0.767074
  H      -3.958044     -5.600591      0.712621
  H      -1.968328     -6.184174      2.970104
  H      -2.820306     -7.399713      1.974457
  C      -1.260180     -1.484415      0.182672
  C      -1.778439     -2.882008      0.519866
  C      -3.123885     -2.842455      1.266839
  C      -4.289448     -2.511300      0.311121
  N      -5.323224     -1.805659      1.034548
  C      -6.577744     -1.575306      0.540545
  C      -6.979582     -1.958016     -0.759789
  C      -8.290948     -1.727761     -1.176665
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  S      -9.946320      0.050437      2.088392
  C      -7.524552     -0.924294      1.367973
  C      -9.882023     -4.102029      2.325541
  C      -8.378189     -4.374934      2.312122
  C      -7.710502     -4.397160      3.701653
  C      -7.717579     -3.005465      4.317776
  N      -7.235767     -3.021305      5.682097
  C      -7.041888     -1.892751      6.437620
  C      -7.156044     -0.594391      5.890871
  C      -6.869263      0.516676      6.684694
  C      -6.471386      0.389444      8.014946
  C      -6.378147     -0.900794      8.564697
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  C      -2.289674     -2.916371      6.882924
  C      -3.589014     -3.693771      6.607265
  C      -4.106002     -4.427899      7.856244
  N      -5.329724     -5.123346      7.515201
  C      -5.974240     -5.987021      8.372934
  C      -6.987523     -6.841208      7.879914
  C      -7.672586     -7.683458      8.746609
  C      -7.385200     -7.711584     10.115252
  C      -6.382111     -6.867313     10.607957
  S      -5.938164     -6.818336     12.324097
  C      -5.677752     -6.013387      9.748921
  H      -0.305960     -1.535552     -0.360664
  H      -1.097139     -0.896040      1.098190
  H      -1.969936     -0.927938     -0.446824
  H      -1.043020     -3.398842      1.157567
  H      -1.870002     -3.474775     -0.405636
  H      -3.049691     -2.002758      1.975258
  H      -3.927722     -1.893332     -0.531564
  H      -4.665440     -3.455586     -0.131034
  H      -5.209682     -1.782589      2.068024
  H      -6.271839     -2.444459     -1.430669
  H      -8.589550     -2.036473     -2.180983
  H     -10.258503     -0.964547     -0.686773
  H     -11.024414      0.059532      1.272312
  H      -7.210215     -0.592481      2.359755
  H     -10.297143     -4.184010      1.310942
  H     -10.114083     -3.090661      2.687851
  H     -10.413037     -4.823108      2.967132
  H      -7.861190     -3.623989      1.696013
  H      -8.194132     -5.348794      1.830831
  H      -8.322678     -5.050033      4.363333
  H      -8.741740     -2.595087      4.262336
  H      -7.075620     -2.350824      3.710079
  H      -7.237750     -3.906478      6.178167
  H      -7.472961     -0.456524      4.857658
  H      -6.961111      1.514196      6.249676
  H      -6.247687      1.270573      8.616752
  H      -5.675170      0.110009     10.566170
  H      -6.592383     -3.026032      8.220880
  H      -0.714984     -4.389411      6.494182
  H      -1.237287     -4.330915      8.191453
  H      -0.222241     -3.041051      7.529322
  H      -2.520104     -2.176696      7.669021
  H      -2.064843     -2.337120      5.973115
  H      -4.348419     -2.931702      6.378173
  H      -3.351145     -5.127102      8.266085
  H      -4.295509     -3.672207      8.637830
  H      -5.391190     -5.334459      6.517744
  H      -7.230798     -6.825129      6.814756
  H      -8.452475     -8.337883      8.351909
  H      -7.933289     -8.375512     10.783932
  H      -6.816448     -7.761264     12.734912
  H      -4.902895     -5.360302     10.151754
  N      -4.665171     -2.118899      3.893856
  H      -3.792935     -1.584500      3.832019
  H      -5.182822     -1.711718      4.679191
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.460297804234
  N      -3.390085     -4.043239      2.077322
  C      -3.128062     -5.311769      1.394612
  C      -2.898710     -6.397366      2.432249
  N      -3.993982     -6.376808      3.432349
  C      -5.216964     -7.041008      2.924931
  C      -6.434285     -6.454564      3.612629
  N      -6.357753     -4.990441      3.629803
  Mo     -4.521235     -4.190380      3.731397
  N      -3.570127     -4.575634      5.432012
  C      -2.809465     -5.824545      5.508710
  C      -3.562473     -6.909660      4.748750
  H      -2.669993     -6.158394      6.550048
  H      -1.793845     -5.706186      5.085284
  H      -4.468349     -7.182854      5.308670
  H      -2.953072     -7.821932      4.616968
  H      -7.332391     -6.802236      3.072070
  H      -6.529263     -6.855373      4.644071
  H      -5.280231     -6.830170      1.848307
  H      -5.153677     -8.136074      3.061130
  H      -2.224225     -5.256793      0.766069
  H      -3.956185     -5.596724      0.713462
  H      -1.962526     -6.183399      2.966380
  H      -2.815433     -7.397865      1.970303
  C      -1.269042     -1.473752      0.183353
  C      -1.782771     -2.872954      0.520866
  C      -3.125941     -2.839018      1.272231
  C      -4.296687     -2.511563      0.321191
  N      -5.332730     -1.813059      1.046625
  C      -6.585309     -1.575453      0.552203
  C      -6.987220     -1.950544     -0.750501
  C      -8.296703     -1.711320     -1.168632
  C      -9.238756     -1.104878     -0.337250
  C      -8.835108     -0.706980      0.949283
  S      -9.945068      0.068552      2.098508
  C      -7.529477     -0.922083      1.380356
  C      -9.880962     -4.132939      2.322835
  C      -8.374772     -4.393179      2.311898
  C      -7.708125     -4.405749      3.702165
  C      -7.718196     -3.010784      4.311306
  N      -7.237537     -3.019793      5.675953
  C      -7.038631     -1.888844      6.425840
  C      -7.152205     -0.592185      5.874922
  C      -6.859458      0.521010      6.663273
  C      -6.456507      0.397571      7.992352
  C      -6.364672     -0.890857      8.546704
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  C      -3.588511     -3.700027      6.611519
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  C      -6.997382     -6.838594      7.879232
  C      -7.687762     -7.676992      8.745475
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  C      -6.395510     -6.866730     10.608016
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  C      -5.685788     -6.016389      9.749785
  H      -0.316191     -1.521785     -0.362680
  H      -1.104826     -0.885457      1.098724
  H      -1.982328     -0.919073     -0.443649
  H      -1.044499     -3.388569      1.156266
  H      -1.874970     -3.464963     -0.405018
  H      -3.053021     -1.999892      1.981660
  H      -3.940485     -1.891070     -0.522052
  H      -4.668909     -3.457532     -0.120508
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  H      -6.280914     -2.437429     -1.422498
  H      -8.595362     -2.013855     -2.174908
  H     -10.260109     -0.936933     -0.679906
  H     -11.023261      0.083801      1.281975
  H      -7.214569     -0.595750      2.373536
  H     -10.295105     -4.223572      1.308528
  H     -10.122178     -3.122284      2.680012
  H     -10.405735     -4.855551      2.967862
  H      -7.862296     -3.640807      1.693316
  H      -8.182781     -5.367170      1.834433
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  H      -8.743111     -2.602436      4.253382
  H      -7.076998     -2.357878      3.700527
  H      -7.229711     -3.903873      6.174133
  H      -7.473317     -0.457341      4.843161
  H      -6.950552      1.516987      6.225028
  H      -6.228491      1.280174      8.590060
  H      -5.644454      0.124070     10.539828
  H      -6.585009     -3.016769      8.211338
  H      -0.713164     -4.390434      6.498596
  H      -1.235984     -4.334323      8.195558
  H      -0.222771     -3.041974      7.534959
  H      -2.522966     -2.182362      7.675524
  H      -2.066829     -2.339720      5.979502
  H      -4.349224     -2.938662      6.384301
  H      -3.352348     -5.139201      8.266018
  H      -4.293018     -3.683827      8.642823
  H      -5.390980     -5.340133      6.518367
  H      -7.238871     -6.821732      6.813841
  H      -8.470681     -8.327526      8.350084
  H      -7.954187     -8.367436     10.782566
  H      -6.839099     -7.756147     12.734698
  H      -4.908526     -5.366731     10.153071
  N      -4.666705     -2.121939      3.901093
  H      -3.795429     -1.586465      3.835080
  H      -5.179883     -1.717597      4.691213
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.460316113991
  N      -3.397787     -4.043320      2.077019
  C      -3.140100     -5.311628      1.392275
  C      -2.910240     -6.398104      2.428911
  N      -4.003076     -6.375271      3.431702
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  C      -6.442875     -6.452567      3.619306
  N      -6.366135     -4.988401      3.635866
  Mo     -4.529068     -4.188478      3.730699
  N      -3.572720     -4.571726      5.428774
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  C      -3.568524     -6.906570      4.747736
  H      -2.670280     -6.154051      6.545440
  H      -1.798240     -5.703555      5.077607
  H      -4.472983     -7.178602      5.310503
  H      -2.960063     -7.819480      4.615658
  H      -7.342644     -6.800049      3.081286
  H      -6.534732     -6.853432      4.651084
  H      -5.294017     -6.828918      1.851644
  H      -5.164074     -8.134405      3.064736
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  H      -3.970460     -5.594619      0.713154
  H      -1.972239     -6.186053      2.960564
  H      -2.830331     -7.398849      1.966898
  C      -1.254042     -1.477419      0.205137
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  C      -3.125278     -2.837981      1.276515
  C      -4.288369     -2.503390      0.318913
  N      -5.333501     -1.818209      1.043430
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  C      -8.286178     -1.717272     -1.185488
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  C      -7.726613     -3.009354      4.319255
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  C      -3.590213     -3.696336      6.608538
  C      -4.105396     -4.433979      7.856406
  N      -5.330028     -5.127313      7.514578
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  H      -0.297433     -1.528386     -0.334073
  H      -1.093475     -0.893295      1.123905
  H      -1.960065     -0.916827     -0.424968
  H      -1.046810     -3.397718      1.171890
  H      -1.866385     -3.462779     -0.395591
  H      -3.053788     -2.000804      1.988475
  H      -3.925581     -1.871158     -0.512919
  H      -4.653461     -3.444466     -0.138481
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  H      -6.267570     -2.437931     -1.431631
  H      -8.579492     -2.019059     -2.193534
  H     -10.254206     -0.949876     -0.703681
  H     -11.027989      0.068165      1.256169
  H      -7.222832     -0.603741      2.363048
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  H     -10.126077     -3.113154      2.683588
  H     -10.414161     -4.846451      2.968272
  H      -7.865784     -3.636666      1.699522
  H      -8.190761     -5.362354      1.838847
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  H      -8.751674     -2.601294      4.261378
  H      -7.085544     -2.355459      3.709694
  H      -7.235854     -3.904512      6.180648
  H      -7.482928     -0.457391      4.851884
  H      -6.952884      1.516688      6.231477
  H      -6.220328      1.279709      8.593339
  H      -5.623737      0.123698     10.538549
  H      -6.578512     -3.017514      8.215556
  H      -0.714571     -4.384894      6.491602
  H      -1.235106     -4.329179      8.189298
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  H      -2.524214     -2.178480      7.671887
  H      -2.070196     -2.334385      5.975113
  H      -4.351763     -2.935422      6.382455
  H      -3.350434     -5.134787      8.262975
  H      -4.292934     -3.680784      8.640715
  H      -5.391489     -5.337483      6.516948
  H      -7.235020     -6.824371      6.814218
  H      -8.460053     -8.334990      8.351254
  H      -7.938406     -8.376868     10.782437
  H      -6.818716     -7.766893     12.733212
  H      -4.901035     -5.368483     10.150536
  N      -4.674204     -2.119673      3.902122
  H      -3.800450     -1.587283      3.842574
  H      -5.189059     -1.716128      4.691490
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.460327810856
  N      -3.398654     -4.047035      2.076067
  C      -3.143250     -5.315051      1.390258
  C      -2.914660     -6.401978      2.426752
  N      -4.006183     -6.375867      3.430827
  C      -5.232036     -7.039296      2.929629
  C      -6.445620     -6.452289      3.623516
  N      -6.368893     -4.988149      3.639733
  Mo     -4.531786     -4.187892      3.728740
  N      -3.571995     -4.569939      5.425480
  C      -2.812381     -5.819408      5.500639
  C      -3.570133     -6.905603      4.746994
  H      -2.667865     -6.151052      6.542002
  H      -1.798865     -5.702740      5.071582
  H      -4.473480     -7.177113      5.311768
  H      -2.962058     -7.818831      4.615155
  H      -7.346859     -6.799715      3.087900
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  H      -5.300432     -6.828223      1.853329
  H      -5.168653     -8.134439      3.065639
  H      -2.240975     -5.261732      0.759334
  H      -3.974279     -5.596628      0.711410
  H      -1.975262     -6.192328      2.956852
  H      -2.838264     -7.403213      1.965289
  C      -1.249861     -1.481946      0.208735
  C      -1.775827     -2.878956      0.535665
  C      -3.124496     -2.841314      1.276668
  C      -4.285632     -2.504708      0.317899
  N      -5.335795     -1.829268      1.043584
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  C      -9.882185     -4.113890      2.315851
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  C      -6.373738     -6.866130     10.610898
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  C      -5.670236     -6.013829      9.749604
  H      -0.292070     -1.534201     -0.328150
  H      -1.090562     -0.897649      1.127626
  H      -1.953940     -0.920784     -0.423068
  H      -1.047546     -3.403036      1.175855
  H      -1.863180     -3.466146     -0.393794
  H      -3.053550     -2.004659      1.989305
  H      -3.921748     -1.865380     -0.508224
  H      -4.646389     -3.443622     -0.147063
  H      -5.219210     -1.786298      2.075368
  H      -6.261670     -2.434105     -1.437662
  H      -8.570376     -2.008370     -2.204890
  H     -10.248398     -0.943302     -0.715703
  H     -11.025491      0.072185      1.244910
  H      -7.226195     -0.613049      2.361447
  H     -10.290473     -4.202658      1.299016
  H     -10.119619     -3.101203      2.670763
  H     -10.414950     -4.833094      2.958109
  H      -7.856821     -3.634456      1.699115
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  H      -8.333400     -5.054059      4.367430
  H      -8.756301     -2.601553      4.259271
  H      -7.087332     -2.353912      3.717314
  H      -7.243151     -3.909539      6.182068
  H      -7.494770     -0.458597      4.862966
  H      -6.964545      1.512272      6.247151
  H      -6.232212      1.269847      8.608440
  H      -5.627060      0.109275     10.547893
  H      -6.588208     -3.026844      8.219920
  H      -0.712361     -4.380642      6.477372
  H      -1.230322     -4.331747      8.176145
  H      -0.220359     -3.035702      7.517481
  H      -2.520095     -2.178422      7.668394
  H      -2.070423     -2.330408      5.969953
  H      -4.350230     -2.933214      6.379939
  H      -3.346577     -5.132801      8.258998
  H      -4.286773     -3.677772      8.638387
  H      -5.391525     -5.334185      6.517386
  H      -7.234965     -6.820992      6.820572
  H      -8.456389     -8.330120      8.362111
  H      -7.928414     -8.370169     10.791773
  H      -6.803565     -7.758472     12.739500
  H      -4.892529     -5.362553     10.149640
  N      -4.675915     -2.119249      3.901807
  H      -3.799164     -1.590912      3.848805
  H      -5.192543     -1.715717      4.690048
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.460333817767
  N      -3.399424     -4.047466      2.078100
  C      -3.143827     -5.314660      1.390917
  C      -2.915153     -6.402463      2.426645
  N      -4.005874     -6.375991      3.431513
  C      -5.232154     -7.039402      2.931364
  C      -6.445175     -6.453667      3.627377
  N      -6.369623     -4.989491      3.643932
  Mo     -4.533163     -4.188053      3.730226
  N      -3.571723     -4.569649      5.426148
  C      -2.811320     -5.818544      5.500550
  C      -3.568835     -6.905348      4.747485
  H      -2.665565     -6.150150      6.541751
  H      -1.798241     -5.701383      5.070614
  H      -4.471490     -7.177738      5.312897
  H      -2.960119     -7.818104      4.615273
  H      -7.346930     -6.801609      3.092969
  H      -6.532028     -6.855465      4.659198
  H      -5.302021     -6.827121      1.855365
  H      -5.168221     -8.134717      3.066023
  H      -2.241520     -5.260463      0.760077
  H      -3.974764     -5.595832      0.711826
  H      -1.975061     -6.194055      2.955994
  H      -2.840098     -7.403537      1.964611
  C      -1.251549     -1.479837      0.213601
  C      -1.777569     -2.877261      0.538332
  C      -3.126432     -2.840987      1.279219
  C      -4.287170     -2.504887      0.320166
  N      -5.340742     -1.836136      1.046908
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  C      -8.279701     -1.708168     -1.197380
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  S      -9.957617      0.049811      2.066865
  C      -7.536598     -0.937597      1.364427
  C      -9.880567     -4.113039      2.314260
  C      -8.376829     -4.386669      2.315449
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  N      -7.261188     -3.022352      5.691027
  C      -7.052104     -1.892892      6.439709
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  C      -6.661957     -2.021392      7.791941
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  C      -2.291390     -2.913823      6.880598
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  N      -5.328128     -5.125395      7.514200
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  C      -6.376464     -6.868278     10.609409
  S      -5.928026     -6.820312     12.324314
  C      -5.672628     -6.015516      9.748837
  H      -0.293450     -1.531503     -0.322920
  H      -1.092529     -0.896653      1.133268
  H      -1.955279     -0.917771     -0.417853
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  H      -5.222860     -1.788797      2.078482
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  H      -8.568726     -2.003267     -2.208639
  H     -10.247911     -0.937547     -0.721106
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  H      -7.231317     -0.617531      2.362724
  H     -10.287414     -4.205086      1.297162
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  H      -7.237405     -3.909341      6.183051
  H      -7.501175     -0.459723      4.862009
  H      -6.966772      1.513409      6.241328
  H      -6.225041      1.274758      8.600294
  H      -5.608928      0.116976     10.537923
  H      -6.578047     -3.022672      8.218310
  H      -0.711093     -4.376242      6.474139
  H      -1.229561     -4.335379      8.172998
  H      -0.221557     -3.034861      7.520094
  H      -2.521515     -2.180444      7.672713
  H      -2.072503     -2.327825      5.973682
  H      -4.351237     -2.933890      6.381745
  H      -3.347352     -5.134180      8.259627
  H      -4.288316     -3.679798      8.639213
  H      -5.390785     -5.336099      6.516769
  H      -7.232146     -6.825529      6.817852
  H      -8.454270     -8.335376      8.358189
  H      -7.929907     -8.373861     10.788608
  H      -6.808749     -7.760024     12.737623
  H      -4.896261     -5.363237     10.149748
  N      -4.678775     -2.119593      3.905275
  H      -3.801328     -1.592343      3.851412
  H      -5.193222     -1.716719      4.695376
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.460339355167
  N      -3.399402     -4.047764      2.079331
  C      -3.143251     -5.314109      1.390656
  C      -2.914087     -6.403044      2.425354
  N      -4.003977     -6.377092      3.431022
  C      -5.230643     -7.040113      2.931238
  C      -6.443172     -6.455944      3.629405
  N      -6.368904     -4.991709      3.646742
  Mo     -4.533197     -4.189232      3.731264
  N      -3.571350     -4.571522      5.426637
  C      -2.809546     -5.819544      5.499906
  C      -3.566148     -6.906859      4.746557
  H      -2.662404     -6.151637      6.540760
  H      -1.796890     -5.701267      5.069264
  H      -4.468289     -7.180657      5.312071
  H      -2.956421     -7.818793      4.613524
  H      -7.345303     -6.804489      3.096069
  H      -6.528056     -6.858771      4.660935
  H      -5.301758     -6.825805      1.855707
  H      -5.166375     -8.135701      3.063639
  H      -2.241108     -5.258779      0.759734
  H      -3.974117     -5.595079      0.711414
  H      -1.973427     -6.195783      2.954165
  H      -2.839942     -7.403661      1.962210
  C      -1.255516     -1.475515      0.217473
  C      -1.780343     -2.874220      0.538439
  C      -3.128792     -2.840572      1.280624
  C      -4.290314     -2.506151      0.322522
  N      -5.347301     -1.845117      1.051155
  C      -6.589061     -1.589459      0.543036
  C      -6.977090     -1.950025     -0.768414
  C      -8.280507     -1.701629     -1.199185
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  C      -8.839184     -0.712590      0.920548
  S      -9.958057      0.060245      2.063139
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  C      -9.876729     -4.114214      2.308472
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  C      -7.719418     -4.406166      3.709693
  C      -7.734388     -3.013010      4.322675
  N      -7.265701     -3.023557      5.691208
  C      -7.053764     -1.893988      6.438401
  C      -7.173346     -0.596803      5.889322
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  C      -6.355483     -0.896608      8.551979
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  C      -1.050815     -3.716565      7.279855
  C      -2.291529     -2.915711      6.881726
  C      -3.588724     -3.697248      6.606757
  C      -4.101394     -4.436075      7.855119
  N      -5.327336     -5.128544      7.515621
  C      -5.972174     -5.989876      8.375882
  C      -6.987174     -6.843774      7.886019
  C      -7.672839     -7.682678      8.755511
  C      -7.384271     -7.707933     10.123806
  C      -6.379453     -6.864024     10.613590
  S      -5.933111     -6.811938     12.328952
  C      -5.674638     -6.013287      9.751847
  H      -0.297853     -1.525236     -0.320069
  H      -1.095878     -0.895048      1.138743
  H      -1.959752     -0.911627     -0.411796
  H      -1.051299     -3.400364      1.176023
  H      -1.868151     -3.457428     -0.393509
  H      -3.058954     -2.004111      1.993741
  H      -3.928877     -1.857335     -0.497414
  H      -4.642638     -3.444181     -0.150581
  H      -5.227372     -1.793164      2.082205
  H      -6.265298     -2.434835     -1.436083
  H      -8.568605     -1.994419     -2.211391
  H     -10.246661     -0.923647     -0.726179
  H     -11.028900      0.081444      1.237243
  H      -7.235612     -0.619960      2.364652
  H     -10.281384     -4.209753      1.290801
  H     -10.111277     -3.097750      2.654015
  H     -10.415188     -4.825861      2.954410
  H      -7.847230     -3.645582      1.697989
  H      -8.186714     -5.368365      1.841615
  H      -8.335962     -5.057876      4.368176
  H      -8.759829     -2.607139      4.257576
  H      -7.090300     -2.356982      3.718361
  H      -7.231781     -3.911376      6.180974
  H      -7.505662     -0.461599      4.860867
  H      -6.967991      1.512214      6.238131
  H      -6.221332      1.274631      8.595785
  H      -5.596600      0.117127     10.531116
  H      -6.575913     -3.022816      8.216661
  H      -0.708961     -4.373482      6.469108
  H      -1.226665     -4.340430      8.168529
  H      -0.221582     -3.035430      7.520293
  H      -2.521656     -2.183994      7.675356
  H      -2.074362     -2.327756      5.975635
  H      -4.351530     -2.936730      6.383673
  H      -3.346130     -5.137701      8.259952
  H      -4.286976     -3.683360      8.640255
  H      -5.389119     -5.341584      6.518605
  H      -7.230730     -6.830341      6.820995
  H      -8.454418     -8.336699      8.363374
  H      -7.932919     -8.369381     10.794553
  H      -6.814660     -7.750428     12.743246
  H      -4.898683     -5.360124     10.152097
  N      -4.679922     -2.120970      3.907883
  H      -3.802118     -1.594300      3.854210
  H      -5.194575     -1.717860      4.697711
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.460342275656
  N      -3.398433     -4.048169      2.079927
  C      -3.141090     -5.314239      1.391207
  C      -2.911234     -6.403287      2.425709
  N      -4.000769     -6.378128      3.431752
  C      -5.227636     -7.041046      2.932207
  C      -6.439991     -6.457774      3.631534
  N      -6.366565     -4.993478      3.649096
  Mo     -4.531335     -4.190520      3.732408
  N      -3.569623     -4.572830      5.427680
  C      -2.806826     -5.820250      5.500756
  C      -3.562513     -6.908002      4.747093
  H      -2.659158     -6.152522      6.541490
  H      -1.794262     -5.701236      5.070049
  H      -4.464556     -7.182517      5.312411
  H      -2.952095     -7.819421      4.613821
  H      -7.342215     -6.806855      3.098769
  H      -6.523873     -6.860954      4.662982
  H      -5.299505     -6.825647      1.856947
  H      -5.163098     -8.136774      3.063341
  H      -2.238890     -5.258018      0.760393
  H      -3.971593     -5.595876      0.711782
  H      -1.970499     -6.195946      2.954367
  H      -2.836806     -7.403647      1.962050
  C      -1.261306     -1.473469      0.214438
  C      -1.783591     -2.873144      0.535489
  C      -3.131006     -2.841106      1.279933
  C      -4.294232     -2.508987      0.323202
  N      -5.352228     -1.851827      1.053790
  C      -6.592544     -1.590837      0.545074
  C      -6.980901     -1.948510     -0.767086
  C      -8.283208     -1.695676     -1.198373
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  S      -9.957772      0.066978      2.065182
  C      -7.542007     -0.937453      1.367625
  C      -9.871772     -4.114116      2.304054
  C      -8.369018     -4.393245      2.312656
  C      -7.717429     -4.408309      3.709730
  C      -7.733578     -3.014939      4.322211
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  C      -7.054605     -1.895135      6.438056
  C      -7.176187     -0.598066      5.889043
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  C      -6.354029     -0.896812      8.550454
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  C      -1.049046     -3.718679      7.280013
  C      -2.290097     -2.917455      6.883744
  C      -3.587269     -3.698758      6.607916
  C      -4.100559     -4.437561      7.855931
  N      -5.326616     -5.129674      7.515771
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  C      -6.987498     -6.844064      7.885740
  C      -7.675004     -7.681417      8.755304
  C      -7.388964     -7.704558     10.124176
  C      -6.384946     -6.860002     10.614496
  S      -5.941956     -6.805287     12.330679
  C      -5.678341     -6.010786      9.752725
  H      -0.304626     -1.521593     -0.325078
  H      -1.100624     -0.893612      1.135944
  H      -1.967236     -0.909752     -0.413127
  H      -1.052302     -3.398390      1.171174
  H      -1.872597     -3.455988     -0.396604
  H      -3.061100     -2.004181      1.992413
  H      -3.935404     -1.858181     -0.496290
  H      -4.644150     -3.447514     -0.150612
  H      -5.230001     -1.797504      2.084422
  H      -6.270048     -2.434556     -1.434848
  H      -8.571522     -1.986184     -2.211185
  H     -10.247234     -0.912037     -0.725712
  H     -11.028766      0.089268      1.239644
  H      -7.237869     -0.622974      2.368041
  H     -10.274783     -4.212221      1.285954
  H     -10.104855     -3.096052      2.645851
  H     -10.412954     -4.822522      2.951295
  H      -7.840627     -3.649946      1.696755
  H      -8.183128     -5.372153      1.842257
  H      -8.334948     -5.060068      4.367168
  H      -8.759064     -2.609554      4.255580
  H      -7.089007     -2.358781      3.718430
  H      -7.224411     -3.913377      6.179146
  H      -7.509967     -0.463400      4.861002
  H      -6.972299      1.511157      6.237338
  H      -6.222047      1.274548      8.593964
  H      -5.591939      0.117523     10.528099
  H      -6.573434     -3.023153      8.216066
  H      -0.706207     -4.372297      6.466994
  H      -1.224618     -4.345803      8.166467
  H      -0.220543     -3.037655      7.523248
  H      -2.520184     -2.186926      7.678437
  H      -2.073371     -2.328081      5.978472
  H      -4.349825     -2.938031      6.384638
  H      -3.345784     -5.139410      8.261232
  H      -4.286652     -3.684718      8.640795
  H      -5.386720     -5.344630      6.519089
  H      -7.229360     -6.832071      6.820307
  H      -8.455865     -8.335946      8.362657
  H      -7.938917     -8.364874     10.794954
  H      -6.824788     -7.742665     12.744661
  H      -4.902963     -5.357245     10.153397
  N      -4.679154     -2.122217      3.909017
  H      -3.801626     -1.595265      3.854757
  H      -5.194603     -1.718178      4.697823
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.460345354529
  N      -3.399729     -4.048650      2.080001
  C      -3.142004     -5.314689      1.391325
  C      -2.911499     -6.403774      2.425665
  N      -4.000674     -6.379404      3.432118
  C      -5.227737     -7.042168      2.932819
  C      -6.439878     -6.459340      3.632988
  N      -6.366722     -4.994945      3.650966
  Mo     -4.531575     -4.192110      3.733056
  N      -3.569892     -4.574405      5.428153
  C      -2.806653     -5.821620      5.501141
  C      -3.561989     -6.909455      4.747259
  H      -2.658742     -6.154022      6.541810
  H      -1.794153     -5.702186      5.070388
  H      -4.464056     -7.184158      5.312459
  H      -2.951340     -7.820669      4.613813
  H      -7.342169     -6.808516      3.100426
  H      -6.523270     -6.862846      4.664336
  H      -5.300178     -6.826086      1.857729
  H      -5.163054     -8.137986      3.063204
  H      -2.239897     -5.258069      0.760418
  H      -3.972454     -5.596680      0.711976
  H      -1.970757     -6.196145      2.954215
  H      -2.836671     -7.403920      1.961594
  C      -1.264233     -1.471474      0.216482
  C      -1.785552     -2.871963      0.536017
  C      -3.133229     -2.841348      1.280241
  C      -4.296354     -2.510113      0.323184
  N      -5.356404     -1.857547      1.054809
  C      -6.594693     -1.591377      0.544269
  C      -6.981465     -1.945313     -0.769396
  C      -8.282208     -1.688117     -1.202719
  C      -9.230478     -1.082679     -0.377346
  C      -8.840897     -0.703582      0.919113
  S      -9.958346      0.072698      2.060983
  C      -7.543954     -0.937063      1.366323
  C      -9.868118     -4.111870      2.297323
  C      -8.365941     -4.394184      2.310045
  C      -7.717719     -4.409695      3.708683
  C      -7.734602     -3.016448      4.321357
  N      -7.272832     -3.026737      5.692114
  C      -7.057446     -1.897698      6.438371
  C      -7.179168     -0.600395      5.889801
  C      -6.876594      0.512458      6.674968
  C      -6.455674      0.388743      7.998625
  C      -6.354118     -0.900072      8.550222
  S      -5.829961     -1.182489     10.223320
  C      -6.660585     -2.025323      7.788837
  C      -1.048250     -3.719232      7.278304
  C      -2.289975     -2.918366      6.883406
  C      -3.587125     -3.699964      6.608186
  C      -4.099700     -4.438269      7.856710
  N      -5.325483     -5.131476      7.517590
  C      -5.971825     -5.990170      8.379660
  C      -6.985547     -6.846072      7.890780
  C      -7.672609     -7.682112      8.761979
  C      -7.386607     -7.702425     10.130907
  C      -6.383096     -6.856362     10.619600
  S      -5.940359     -6.798050     12.335762
  C      -5.676854     -6.008486      9.756186
  H      -0.307511     -1.518164     -0.323090
  H      -1.104072     -0.892789      1.138796
  H      -1.970373     -0.907373     -0.410460
  H      -1.053527     -3.397097      1.170870
  H      -1.874230     -3.453930     -0.396653
  H      -3.064291     -2.004582      1.992967
  H      -3.938515     -1.856414     -0.494461
  H      -4.643334     -3.448323     -0.153386
  H      -5.233166     -1.801082      2.085136
  H      -6.270567     -2.431999     -1.436675
  H      -8.569369     -1.975816     -2.216655
  H     -10.245024     -0.900058     -0.732273
  H     -11.028264      0.097112      1.234098
  H      -7.241007     -0.625589      2.368057
  H     -10.268754     -4.211036      1.278395
  H     -10.099745     -3.092656      2.636584
  H     -10.412684     -4.817759      2.944454
  H      -7.834681     -3.652235      1.695007
  H      -8.180926     -5.373787      1.840786
  H      -8.336837     -5.061533      4.364430
  H      -8.759635     -2.610444      4.252371
  H      -7.088283     -2.360599      3.719003
  H      -7.220979     -3.916468      6.176704
  H      -7.513929     -0.465464      4.862099
  H      -6.974130      1.508638      6.238419
  H      -6.221252      1.271287      8.594149
  H      -5.588996      0.113335     10.527247
  H      -6.574948     -3.026172      8.215898
  H      -0.704693     -4.370746      6.463900
  H      -1.223221     -4.348350      8.163434
  H      -0.220379     -3.037964      7.523079
  H      -2.519813     -2.188323      7.678636
  H      -2.074089     -2.328360      5.978334
  H      -4.349738     -2.939351      6.384595
  H      -3.344415     -5.139307      8.262412
  H      -4.286298     -3.684850      8.640876
  H      -5.384883     -5.349068      6.521416
  H      -7.227631     -6.836162      6.825416
  H      -8.453061     -8.337853      8.370495
  H      -7.936197     -8.361753     10.802963
  H      -6.822477     -7.735396     12.751346
  H      -4.901799     -5.353818     10.155654
  N      -4.680305     -2.123616      3.909346
  H      -3.803162     -1.596178      3.854014
  H      -5.196219     -1.718613      4.697256
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.460347549537
  N      -3.401134     -4.048446      2.080143
  C      -3.143282     -5.314569      1.391698
  C      -2.911290     -6.403389      2.425856
  N      -3.999596     -6.380104      3.433300
  C      -5.227009     -7.043078      2.935202
  C      -6.438576     -6.460680      3.636888
  N      -6.365823     -4.996188      3.654894
  Mo     -4.530761     -4.193208      3.734685
  N      -3.568406     -4.575571      5.429272
  C      -2.804275     -5.822362      5.501696
  C      -3.559356     -6.910372      4.747860
  H      -2.655777     -6.154844      6.542263
  H      -1.792045     -5.702056      5.070559
  H      -4.460930     -7.185727      5.313550
  H      -2.948252     -7.821164      4.613696
  H      -7.341286     -6.810047      3.105216
  H      -6.520775     -6.864149      4.668305
  H      -5.300786     -6.826687      1.860277
  H      -5.161794     -8.138896      3.065248
  H      -2.241570     -5.257536      0.760206
  H      -3.974022     -5.597105      0.712924
  H      -1.970377     -6.194945      2.953795
  H      -2.835837     -7.403372      1.961517
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  C      -1.788191     -2.871631      0.535348
  C      -3.135546     -2.841308      1.280085
  C      -4.299204     -2.510888      0.323348
  N      -5.361296     -1.863729      1.056470
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  S      -9.960899      0.073646      2.060288
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  C      -7.717124     -4.411160      3.709347
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  N      -7.278123     -3.027653      5.693863
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  C      -6.881245      0.511653      6.674947
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  C      -6.659310     -2.025767      7.788503
  C      -1.046366     -3.721761      7.278809
  C      -2.288067     -2.920213      6.885023
  C      -3.585431     -3.701194      6.609452
  C      -4.098703     -4.439455      7.857637
  N      -5.324508     -5.132420      7.517893
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  C      -6.985474     -6.846120      7.891655
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  C      -7.388244     -7.700291     10.132296
  C      -6.384840     -6.854077     10.620886
  S      -5.943356     -6.794301     12.337341
  C      -5.677733     -6.007275      9.757121
  H      -0.310848     -1.517260     -0.324644
  H      -1.107169     -0.892311      1.137697
  H      -1.973925     -0.907084     -0.411440
  H      -1.055439     -3.396304      1.169742
  H      -1.877065     -3.453870     -0.397166
  H      -3.067013     -2.004435      1.992619
  H      -3.943018     -1.853908     -0.492422
  H      -4.643257     -3.448657     -0.156146
  H      -5.236757     -1.804745      2.086347
  H      -6.271453     -2.427698     -1.438227
  H      -8.567687     -1.963836     -2.221460
  H     -10.243970     -0.889479     -0.736744
  H     -11.029141      0.102191      1.231582
  H      -7.245392     -0.630867      2.370099
  H     -10.261286     -4.212801      1.271912
  H     -10.094789     -3.091920      2.628410
  H     -10.410476     -4.816148      2.938758
  H      -7.827910     -3.654941      1.694940
  H      -8.176244     -5.376186      1.840950
  H      -8.337532     -5.063258      4.363518
  H      -8.760663     -2.612045      4.250531
  H      -7.088376     -2.362049      3.720413
  H      -7.212787     -3.918446      6.174761
  H      -7.522886     -0.467203      4.864049
  H      -6.980934      1.507732      6.238483
  H      -6.220611      1.271447      8.591858
  H      -5.580413      0.114274     10.522941
  H      -6.571840     -3.026371      8.215730
  H      -0.702030     -4.371058      6.462934
  H      -1.221771     -4.353286      8.162199
  H      -0.218795     -3.041062      7.525970
  H      -2.517596     -2.191021      7.681087
  H      -2.072184     -2.329270      5.980605
  H      -4.347512     -2.940156      6.385429
  H      -3.343662     -5.140605      8.263655
  H      -4.285715     -3.685971      8.641627
  H      -5.382285     -5.351933      6.522080
  H      -7.227017     -6.837122      6.826118
  H      -8.453664     -8.337057      8.371729
  H      -7.938437     -8.358844     10.804593
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  H      -4.902744     -5.352505     10.156503
  N      -4.681077     -2.124658      3.910845
  H      -3.804492     -1.596249      3.856986
  H      -5.199776     -1.718704      4.696483
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.460350767927
  N      -3.404173     -4.049540      2.080181
  C      -3.146573     -5.316011      1.392271
  C      -2.912919     -6.404175      2.426650
  N      -4.000165     -6.381570      3.435347
  C      -5.227937     -7.045155      2.939035
  C      -6.438814     -6.462907      3.642238
  N      -6.366271     -4.998252      3.660101
  Mo     -4.531195     -4.195154      3.736436
  N      -3.567555     -4.576705      5.430391
  C      -2.802805     -5.823233      5.502680
  C      -3.557987     -6.911582      4.749429
  H      -2.653893     -6.155338      6.543317
  H      -1.790854     -5.702363      5.071130
  H      -4.458823     -7.187455      5.316058
  H      -2.946550     -7.822052      4.614641
  H      -7.342041     -6.812289      3.111485
  H      -6.519798     -6.866248      4.673780
  H      -5.303270     -6.829138      1.864139
  H      -5.162022     -8.140892      3.069490
  H      -2.245359     -5.259016      0.760014
  H      -3.977791     -5.599121      0.714339
  H      -1.971742     -6.194582      2.953679
  H      -2.836874     -7.404245      1.962562
  C      -1.270819     -1.471611      0.215046
  C      -1.791511     -2.872220      0.535908
  C      -3.138845     -2.842291      1.280374
  C      -4.302507     -2.512174      0.323461
  N      -5.366925     -1.870315      1.057506
  C      -6.600392     -1.591599      0.543027
  C      -6.982346     -1.933828     -0.775173
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  C      -7.717726     -4.412889      3.709103
  C      -7.738272     -3.019677      4.321741
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  C      -6.350992     -0.903190      8.548144
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  C      -2.287195     -2.920581      6.885536
  C      -3.584546     -3.701633      6.610225
  C      -4.098056     -4.439214      7.858698
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  C      -6.982718     -6.848015      7.896041
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  C      -7.383964     -7.699486     10.137973
  C      -6.381242     -6.851685     10.625087
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  C      -5.675122     -6.005473      9.759889
  H      -0.313952     -1.517860     -0.324302
  H      -1.111379     -0.892379      1.137207
  H      -1.977292     -0.908490     -0.412459
  H      -1.058718     -3.396306      1.170766
  H      -1.879796     -3.455155     -0.396226
  H      -3.071221     -2.005468      1.993072
  H      -3.947214     -1.851898     -0.490150
  H      -4.643887     -3.449188     -0.159330
  H      -5.241628     -1.808547      2.087050
  H      -6.270808     -2.419885     -1.442159
  H      -8.563032     -1.944859     -2.230689
  H     -10.240586     -0.872163     -0.746276
  H     -11.027917      0.115832      1.222912
  H      -7.250607     -0.635733      2.370735
  H     -10.250240     -4.212342      1.259703
  H     -10.087804     -3.089072      2.614609
  H     -10.408509     -4.811993      2.927008
  H      -7.817623     -3.657990      1.693936
  H      -8.170355     -5.378339      1.839473
  H      -8.340855     -5.064970      4.360554
  H      -8.762495     -2.613214      4.245952
  H      -7.087888     -2.364338      3.722850
  H      -7.206383     -3.922281      6.171652
  H      -7.532895     -0.469907      4.867003
  H      -6.987201      1.504890      6.240190
  H      -6.220109      1.268385      8.591405
  H      -5.573509      0.110844     10.520183
  H      -6.572133     -3.029458      8.215754
  H      -0.699497     -4.369109      6.461169
  H      -1.220804     -4.355929      8.159918
  H      -0.218186     -3.041396      7.527915
  H      -2.516596     -2.192157      7.682393
  H      -2.071687     -2.328775      5.981604
  H      -4.346370     -2.940557      6.385328
  H      -3.342611     -5.139460      8.265528
  H      -4.285888     -3.685202      8.641952
  H      -5.379355     -5.355826      6.523951
  H      -7.224625     -6.840841      6.830614
  H      -8.449333     -8.339728      8.378638
  H      -7.933414     -8.357582     10.811351
  H      -6.820305     -7.726665     12.758683
  H      -4.900668     -5.349407     10.158141
  N      -4.683960     -2.126581      3.912160
  H      -3.808246     -1.596749      3.857437
  H      -5.203301     -1.719857      4.697029
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.460364342537
  N      -3.413487     -4.051068      2.081265
  C      -3.157745     -5.317796      1.393011
  C      -2.919231     -6.405353      2.426829
  N      -4.002687     -6.384462      3.439832
  C      -5.231789     -7.049405      2.948900
  C      -6.440130     -6.468159      3.657704
  N      -6.368475     -5.003115      3.675853
  Mo     -4.533529     -4.199173      3.741972
  N      -3.565359     -4.580017      5.433356
  C      -2.798544     -5.825563      5.503616
  C      -3.554268     -6.914615      4.751885
  H      -2.647372     -6.157348      6.544057
  H      -1.787794     -5.702670      5.070045
  H      -4.452337     -7.192994      5.321696
  H      -2.941610     -7.823781      4.614024
  H      -7.345307     -6.817384      3.130303
  H      -6.516477     -6.871966      4.689305
  H      -5.312194     -6.833547      1.874325
  H      -5.163888     -8.145016      3.079505
  H      -2.258593     -5.260717      0.757753
  H      -3.991126     -5.601374      0.718021
  H      -1.976612     -6.193884      2.950565
  H      -2.842978     -7.405405      1.962699
  C      -1.276559     -1.471992      0.221196
  C      -1.799320     -2.872222      0.540677
  C      -3.147159     -2.843015      1.283508
  C      -4.309744     -2.511958      0.325875
  N      -5.382618     -1.888701      1.062595
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  C      -7.560328     -0.940676      1.362506
  C      -9.840543     -4.109480      2.253690
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  C      -7.720540     -4.417298      3.709585
  C      -7.747336     -3.023965      4.321715
  N      -7.317094     -3.034259      5.702326
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  C      -7.215931     -0.609515      5.895018
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  C      -6.343338     -0.905425      8.540407
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  C      -2.284098     -2.924011      6.888101
  C      -3.581679     -3.704655      6.613201
  C      -4.095066     -4.442118      7.861718
  N      -5.320267     -5.137047      7.523064
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  C      -7.374174     -7.698437     10.152477
  C      -6.372086     -6.847852     10.635808
  S      -5.928044     -6.779285     12.351257
  C      -5.668205     -6.003337      9.767057
  H      -0.318276     -1.518804     -0.315520
  H      -1.119176     -0.893094      1.143941
  H      -1.981191     -0.908515     -0.408054
  H      -1.068094     -3.397390      1.176564
  H      -1.886064     -3.454814     -0.391819
  H      -3.081615     -2.007033      1.997489
  H      -3.956221     -1.839509     -0.478754
  H      -4.641854     -3.445743     -0.169431
  H      -5.255973     -1.819260      2.091172
  H      -6.266209     -2.397455     -1.451520
  H      -8.547339     -1.894816     -2.255232
  H     -10.231015     -0.829824     -0.772274
  H     -11.028378      0.141706      1.201166
  H      -7.267677     -0.652505      2.374079
  H     -10.221113     -4.215051      1.227768
  H     -10.071717     -3.085530      2.578767
  H     -10.403100     -4.805647      2.895921
  H      -7.791796     -3.667145      1.692114
  H      -8.153759     -5.385540      1.837333
  H      -8.350732     -5.069062      4.354117
  H      -8.770274     -2.617291      4.233747
  H      -7.090015     -2.369143      3.729220
  H      -7.185539     -3.928770      6.162008
  H      -7.569007     -0.476309      4.873229
  H      -7.010909      1.500246      6.238904
  H      -6.216038      1.266466      8.581330
  H      -5.538622      0.110605     10.500620
  H      -6.564978     -3.032242      8.212199
  H      -0.693324     -4.367213      6.455859
  H      -1.216745     -4.365997      8.153887
  H      -0.215325     -3.045811      7.531812
  H      -2.512555     -2.198240      7.687698
  H      -2.070004     -2.329299      5.985770
  H      -4.342985     -2.943099      6.387942
  H      -3.338866     -5.141636      8.268602
  H      -4.283178     -3.687980      8.644675
  H      -5.372441     -5.366641      6.529189
  H      -7.220741     -6.849245      6.842594
  H      -8.441122     -8.345285      8.396594
  H      -7.922012     -8.355196     10.828497
  H      -6.806272     -7.717701     12.772585
  H      -4.894138     -5.345036     10.162353
  N      -4.692990     -2.130993      3.918815
  H      -3.819112     -1.597817      3.865678
  H      -5.216084     -1.723367      4.700886
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.460447781612
  N      -3.421736     -4.055447      2.083907
  C      -3.167019     -5.321225      1.393477
  C      -2.920218     -6.408969      2.425462
  N      -3.996958     -6.391115      3.445868
  C      -5.228314     -7.058092      2.963431
  C      -6.432221     -6.480372      3.683119
  N      -6.363739     -5.014776      3.702469
  Mo     -4.530091     -4.207710      3.751644
  N      -3.552497     -4.587900      5.437706
  C      -2.782557     -5.831819      5.503687
  C      -3.538805     -6.922049      4.754282
  H      -2.626450     -6.163925      6.543313
  H      -1.773952     -5.706164      5.066127
  H      -4.432233     -7.205206      5.329019
  H      -2.923786     -7.828737      4.610836
  H      -7.340692     -6.830236      3.162164
  H      -6.499177     -6.886235      4.714379
  H      -5.317704     -6.840674      1.889855
  H      -5.156901     -8.153767      3.091920
  H      -2.271235     -5.262204      0.753545
  H      -4.003419     -5.605839      0.722735
  H      -1.974728     -6.195745      2.943322
  H      -2.844688     -7.408618      1.960320
  C      -1.296602     -1.468020      0.221520
  C      -1.815945     -2.869655      0.540282
  C      -3.161521     -2.845402      1.287197
  C      -4.327398     -2.516090      0.333391
  N      -5.407936     -1.913937      1.075931
  C      -6.622959     -1.588589      0.547113
  C      -6.985913     -1.886628     -0.787490
  C      -8.268403     -1.580508     -1.242523
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  C      -8.854166     -0.655994      0.898929
  S      -9.979908      0.107708      2.041300
  C      -7.575263     -0.938538      1.369076
  C      -9.808000     -4.115903      2.215484
  C      -8.311942     -4.419807      2.291493
  C      -7.717459     -4.430322      3.713097
  C      -7.757074     -3.036256      4.323031
  N      -7.356946     -3.044578      5.712929
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  C      -7.266072     -0.618889      5.896758
  C      -6.950168      0.499928      6.667939
  C      -6.476919      0.385575      7.974910
  C      -6.334789     -0.900679      8.523388
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  C      -6.653917     -2.032217      7.776874
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  C      -2.265641     -2.937454      6.895393
  C      -3.565813     -3.713263      6.618169
  C      -4.083324     -4.449768      7.865370
  N      -5.312398     -5.137918      7.525189
  C      -5.962169     -5.988705      8.395312
  C      -6.977503     -6.845637      7.912854
  C      -7.667186     -7.672926      8.790342
  C      -7.382634     -7.681921     10.159652
  C      -6.377933     -6.834095     10.642221
  S      -5.937070     -6.761404     12.358297
  C      -5.668524     -5.995734      9.771882
  H      -0.338874     -1.512677     -0.316445
  H      -1.138933     -0.889625      1.144555
  H      -2.003085     -0.905272     -0.406322
  H      -1.082122     -3.394367      1.173600
  H      -1.903832     -3.451179     -0.392778
  H      -3.096918     -2.010503      2.002662
  H      -3.980166     -1.830579     -0.463124
  H      -4.649694     -3.447386     -0.172758
  H      -5.276372     -1.834694      2.102889
  H      -6.271906     -2.370150     -1.453569
  H      -8.537507     -1.824461     -2.272729
  H     -10.222208     -0.759671     -0.790792
  H     -11.028292      0.188305      1.190621
  H      -7.289726     -0.670222      2.388015
  H     -10.170014     -4.230047      1.183783
  H     -10.037363     -3.086657      2.524525
  H     -10.387712     -4.800695      2.854688
  H      -7.745813     -3.692493      1.690650
  H      -8.122870     -5.407146      1.840132
  H      -8.357336     -5.081753      4.347725
  H      -8.779646     -2.634110      4.217334
  H      -7.092645     -2.379110      3.739989
  H      -7.137440     -3.935741      6.145027
  H      -7.641127     -0.491393      4.882173
  H      -7.077646      1.493511      6.233278
  H      -6.232641      1.272712      8.559759
  H      -5.488619      0.126044     10.460572
  H      -6.539929     -3.030302      8.203249
  H      -0.674118     -4.376253      6.451353
  H      -1.201740     -4.393574      8.148032
  H      -0.198618     -3.066837      7.542875
  H      -2.491656     -2.215554      7.699181
  H      -2.050992     -2.338195      5.996191
  H      -4.323649     -2.948133      6.393101
  H      -3.330803     -5.153424      8.271926
  H      -4.268324     -3.695658      8.648909
  H      -5.358023     -5.376814      6.533182
  H      -7.220123     -6.843445      6.847648
  H      -8.449345     -8.329619      8.404004
  H      -7.934916     -8.333882     10.836742
  H      -6.820581     -7.694241     12.781050
  H      -4.892417     -5.339560     10.166587
  N      -4.701333     -2.140907      3.932305
  H      -3.830627     -1.602430      3.879233
  H      -5.228538     -1.733461      4.711752
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.460462167002
  N      -3.423122     -4.054691      2.084426
  C      -3.168909     -5.319912      1.392784
  C      -2.921685     -6.408388      2.423951
  N      -3.998112     -6.390952      3.444711
  C      -5.229307     -7.058216      2.962234
  C      -6.433193     -6.481212      3.682471
  N      -6.365149     -5.015557      3.702412
  Mo     -4.531510     -4.207702      3.751733
  N      -3.552079     -4.588285      5.436900
  C      -2.782644     -5.832534      5.501926
  C      -3.539540     -6.922346      4.752724
  H      -2.626015     -6.165089      6.541342
  H      -1.774267     -5.707047      5.063732
  H      -4.432721     -7.205522      5.327828
  H      -2.924743     -7.829094      4.608724
  H      -7.341676     -6.831108      3.161624
  H      -6.499688     -6.887663      4.713437
  H      -5.318971     -6.840557      1.888725
  H      -5.157412     -8.153885      3.090445
  H      -2.273537     -5.260468      0.752366
  H      -4.005752     -5.603934      0.722380
  H      -1.975978     -6.195441      2.941532
  H      -2.846451     -7.407822      1.958352
  C      -1.292316     -1.466018      0.230726
  C      -1.813450     -2.867724      0.546019
  C      -3.160545     -2.843603      1.290313
  C      -4.324457     -2.511664      0.335226
  N      -5.404896     -1.908279      1.077309
  C      -6.621856     -1.587761      0.549524
  C      -6.984546     -1.885740     -0.785052
  C      -8.268177     -1.582932     -1.239165
  C      -9.222436     -0.985586     -0.414467
  C      -8.855817     -0.662385      0.903501
  S      -9.983257      0.096424      2.047469
  C      -7.575825     -0.941664      1.372646
  C      -9.809492     -4.118851      2.214842
  C      -8.313336     -4.421936      2.290818
  C      -7.719047     -4.431539      3.712609
  C      -7.759240     -3.037175      4.321298
  N      -7.359106     -3.043460      5.711489
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  C      -7.274228     -0.616881      5.893471
  C      -6.958266      0.503349      6.662559
  C      -6.478935      0.391065      7.967401
  C      -6.330619     -0.894380      8.516088
  S      -5.731299     -1.162472     10.166407
  C      -6.650098     -2.027178      7.771660
  C      -1.020924     -3.749837      7.279198
  C      -2.261189     -2.941284      6.894615
  C      -3.562890     -3.714705      6.618006
  C      -4.080031     -4.451895      7.865022
  N      -5.311570     -5.136030      7.525902
  C      -5.962613     -5.986540      8.395221
  C      -6.982970     -6.837597      7.912919
  C      -7.673827     -7.664584      8.789732
  C      -7.385481     -7.679066     10.158226
  C      -6.375823     -6.837030     10.640639
  S      -5.929795     -6.771599     12.355649
  C      -5.665336     -5.998944      9.770913
  H      -0.333525     -1.510639     -0.305272
  H      -1.136116     -0.889179      1.154943
  H      -1.996995     -0.901725     -0.397675
  H      -1.081483     -3.394260      1.179966
  H      -1.899934     -3.447503     -0.388247
  H      -3.096421     -2.010164      2.007513
  H      -3.975143     -1.826072     -0.460186
  H      -4.647604     -3.442099     -0.172131
  H      -5.275512     -1.833450      2.104853
  H      -6.269334     -2.366079     -1.452180
  H      -8.536967     -1.826679     -2.269490
  H     -10.224168     -0.768173     -0.785816
  H     -11.032111      0.175530      1.197368
  H      -7.290452     -0.673271      2.391636
  H     -10.171584     -4.232332      1.183071
  H     -10.039272     -3.089879      2.524616
  H     -10.388691     -4.804435      2.853663
  H      -7.747289     -3.694635      1.689702
  H      -8.123654     -5.409361      1.839921
  H      -8.358923     -5.082521      4.347707
  H      -8.782077     -2.636076      4.215561
  H      -7.095351     -2.380060      3.737569
  H      -7.135507     -3.933611      6.144348
  H      -7.654055     -0.490938      4.880386
  H      -7.090251      1.496334      6.227759
  H      -6.234577      1.279212      8.550474
  H      -5.478097      0.135951     10.448560
  H      -6.531224     -3.024765      8.197737
  H      -0.673678     -4.385794      6.454146
  H      -1.200027     -4.395880      8.151267
  H      -0.193958     -3.073825      7.540714
  H      -2.485918     -2.217938      7.697425
  H      -2.045127     -2.343607      5.994702
  H      -4.319686     -2.948116      6.394474
  H      -3.328687     -5.158336      8.269033
  H      -4.261451     -3.698680      8.650298
  H      -5.360090     -5.372455      6.533363
  H      -7.228848     -6.830641      6.848459
  H      -8.459964     -8.316609      8.403602
  H      -7.938642     -8.330769     10.834827
  H      -6.815944     -7.702029     12.778122
  H      -4.885227     -5.347352     10.165491
  N      -4.704115     -2.141177      3.933824
  H      -3.833709     -1.601969      3.883783
  H      -5.233953     -1.735280      4.712365
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.460500145973
  N      -3.421513     -4.053662      2.085048
  C      -3.167742     -5.316675      1.389369
  C      -2.918383     -6.407565      2.417592
  N      -3.993027     -6.391354      3.440270
  C      -5.224434     -7.059239      2.958732
  C      -6.427336     -6.484699      3.682544
  N      -6.361263     -5.018888      3.703376
  Mo     -4.527887     -4.208320      3.752335
  N      -3.542121     -4.590770      5.434247
  C      -2.773278     -5.835559      5.495057
  C      -3.531927     -6.924484      4.746543
  H      -2.613800     -6.170057      6.533361
  H      -1.765988     -5.710022      5.054127
  H      -4.423468     -7.208919      5.323481
  H      -2.917097     -7.830806      4.599793
  H      -7.336762     -6.835502      3.164128
  H      -6.490069     -6.892648      4.712874
  H      -5.316214     -6.840248      1.885678
  H      -5.151074     -8.155001      3.085220
  H      -2.273908     -5.254953      0.747124
  H      -4.005941     -5.599368      0.720170
  H      -1.971405     -6.195947      2.933384
  H      -2.844742     -7.406250      1.950255
  C      -1.289761     -1.461390      0.237949
  C      -1.810835     -2.863584      0.550207
  C      -3.158101     -2.840076      1.294799
  C      -4.322255     -2.504311      0.341344
  N      -5.393042     -1.880718      1.081818
  C      -6.619506     -1.580193      0.562028
  C      -6.989776     -1.888877     -0.767616
  C      -8.279508     -1.599587     -1.213425
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  C      -8.859414     -0.674386      0.929292
  S      -9.985021      0.078175      2.079353
  C      -7.573347     -0.940278      1.389591
  C      -9.807085     -4.132218      2.215658
  C      -8.309849     -4.428862      2.290706
  C      -7.715788     -4.436119      3.713145
  C      -7.758695     -3.041121      4.318782
  N      -7.361749     -3.041681      5.710789
  C      -7.114462     -1.902418      6.433700
  C      -7.302831     -0.612367      5.887428
  C      -6.992089      0.513128      6.651005
  C      -6.494459      0.408589      7.949471
  C      -6.320879     -0.873864      8.497654
  S      -5.695470     -1.132042     10.139803
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  C      -1.008104     -3.768263      7.294615
  C      -2.241484     -2.955311      6.897259
  C      -3.547056     -3.721567      6.618252
  C      -4.068245     -4.461007      7.862777
  N      -5.307251     -5.130209      7.521825
  C      -5.969549     -5.976626      8.386404
  C      -7.005401     -6.806643      7.900078
  C      -7.707358     -7.629125      8.772196
  C      -7.414994     -7.659971     10.139568
  C      -6.390185     -6.838713     10.625833
  S      -5.937273     -6.795627     12.339778
  C      -5.668760     -6.004890      9.761005
  H      -0.331237     -1.505554     -0.298598
  H      -1.132839     -0.886094      1.163020
  H      -1.994398     -0.895492     -0.389088
  H      -1.079341     -3.392013      1.183099
  H      -1.897993     -3.441020     -0.385470
  H      -3.091572     -2.009344      2.014798
  H      -3.969556     -1.830466     -0.462087
  H      -4.657289     -3.436742     -0.154766
  H      -5.268651     -1.822926      2.111232
  H      -6.275244     -2.365231     -1.438450
  H      -8.553865     -1.851113     -2.240427
  H     -10.238823     -0.799165     -0.749649
  H     -11.043100      0.138853      1.239393
  H      -7.282659     -0.664775      2.405247
  H     -10.169857     -4.244657      1.183948
  H     -10.040728     -3.104777      2.527817
  H     -10.382349     -4.821745      2.853754
  H      -7.746095     -3.699500      1.689390
  H      -8.115619     -5.415636      1.840239
  H      -8.355444     -5.086217      4.349297
  H      -8.782616     -2.644102      4.211896
  H      -7.096145     -2.382850      3.734740
  H      -7.115644     -3.926739      6.143179
  H      -7.697566     -0.492471      4.879170
  H      -7.142659      1.503776      6.216784
  H      -6.255207      1.300723      8.528407
  H      -5.454202      0.169840     10.416544
  H      -6.497450     -3.007307      8.182946
  H      -0.664327     -4.418255      6.479189
  H      -1.193432     -4.400562      8.175435
  H      -0.176620     -3.094704      7.547976
  H      -2.466130     -2.225474      7.694170
  H      -2.017170     -2.364632      5.994727
  H      -4.299788     -2.949776      6.398596
  H      -3.323689     -5.177727      8.261017
  H      -4.240217     -3.711098      8.653536
  H      -5.358795     -5.361554      6.528056
  H      -7.255504     -6.784937      6.836810
  H      -8.505769     -8.264344      8.383276
  H      -7.976638     -8.308191     10.812460
  H      -6.838207     -7.713745     12.757714
  H      -4.876558     -5.369751     10.158379
  N      -4.705459     -2.143458      3.939006
  H      -3.837618     -1.600044      3.892042
  H      -5.239667     -1.742936      4.717316
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.460518189041
  N      -3.422704     -4.051823      2.084814
  C      -3.170612     -5.313415      1.385838
  C      -2.919535     -6.406314      2.411606
  N      -3.992410     -6.391009      3.436155
  C      -5.224267     -7.059011      2.955813
  C      -6.426204     -6.485500      3.682008
  N      -6.361004     -5.019677      3.703241
  Mo     -4.527384     -4.208294      3.752047
  N      -3.537767     -4.591955      5.431589
  C      -2.768905     -5.836886      5.489174
  C      -3.528952     -6.925223      4.741151
  H      -2.607198     -6.172855      6.526647
  H      -1.762521     -5.710758      5.046206
  H      -4.419273     -7.210294      5.319632
  H      -2.914259     -7.831340      4.592434
  H      -7.336437     -6.836542      3.165156
  H      -6.486602     -6.894336      4.712116
  H      -5.317596     -6.839320      1.883043
  H      -5.150257     -8.154833      3.081377
  H      -2.278388     -5.250564      0.741629
  H      -4.010459     -5.594555      0.718086
  H      -1.971422     -6.195960      2.925803
  H      -2.847409     -7.404360      1.942697
  C      -1.283301     -1.458889      0.247798
  C      -1.807208     -2.860981      0.555169
  C      -3.155313     -2.836308      1.298542
  C      -4.317739     -2.494542      0.345053
  N      -5.380407     -1.853829      1.083139
  C      -6.614003     -1.571196      0.569135
  C      -6.989882     -1.892067     -0.755899
  C      -8.285059     -1.617253     -1.195313
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  C      -8.859781     -0.683578      0.945157
  S      -9.984573      0.066526      2.097615
  C      -7.568327     -0.934757      1.398626
  C      -9.809167     -4.143186      2.217128
  C      -8.310359     -4.431671      2.290933
  C      -7.715928     -4.437858      3.713483
  C      -7.760472     -3.042540      4.317869
  N      -7.366062     -3.040817      5.710699
  C      -7.117792     -1.898723      6.429357
  C      -7.317298     -0.611040      5.882075
  C      -7.007768      0.517546      6.641704
  C      -6.500529      0.417781      7.936860
  C      -6.314946     -0.862678      8.485819
  S      -5.675872     -1.114549     10.123715
  C      -6.627346     -2.003271      7.750151
  C      -1.002789     -3.779173      7.304442
  C      -2.230932     -2.963447      6.896751
  C      -3.539110     -3.725086      6.617056
  C      -4.062073     -4.465820      7.860084
  N      -5.304727     -5.127440      7.518282
  C      -5.972756     -5.971256      8.380946
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  C      -7.724661     -7.609572      8.763297
  C      -7.429626     -7.649034     10.129887
  C      -6.396416     -6.839220     10.617492
  S      -5.939223     -6.807731     12.330553
  C      -5.669298     -6.008171      9.754711
  H      -0.324641     -1.503333     -0.288595
  H      -1.125577     -0.886701      1.174703
  H      -1.986631     -0.889558     -0.377720
  H      -1.077565     -3.393074      1.187143
  H      -1.894964     -3.435037     -0.382544
  H      -3.086437     -2.008011      2.021121
  H      -3.959806     -1.829663     -0.463351
  H      -4.663066     -3.427026     -0.144074
  H      -5.261320     -1.811238      2.114075
  H      -6.275411     -2.366077     -1.428410
  H      -8.563685     -1.878136     -2.218837
  H     -10.248361     -0.831027     -0.724407
  H     -11.048843      0.112126      1.264488
  H      -7.273674     -0.650444      2.410714
  H     -10.171677     -4.252995      1.185056
  H     -10.048376     -3.118401      2.533872
  H     -10.380216     -4.838734      2.852450
  H      -7.750491     -3.698468      1.690537
  H      -8.110684     -5.416820      1.839208
  H      -8.355040     -5.088092      4.349986
  H      -8.784863     -2.647129      4.209667
  H      -7.098087     -2.383670      3.734286
  H      -7.109247     -3.922839      6.142571
  H      -7.719804     -0.494962      4.876503
  H      -7.167133      1.506615      6.207075
  H      -6.262891      1.312324      8.512895
  H      -5.440619      0.189215     10.396659
  H      -6.480791     -2.997796      8.174963
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  H      -1.192432     -4.399373      8.192894
  H      -0.167572     -3.107350      7.550031
  H      -2.455394     -2.227691      7.688244
  H      -2.000601     -2.379345      5.991444
  H      -4.289524     -2.950237      6.399734
  H      -3.320730     -5.187837      8.254695
  H      -4.228964     -3.718052      8.654007
  H      -5.357585     -5.356677      6.524063
  H      -7.270006     -6.760132      6.830786
  H      -8.529862     -8.235583      8.373474
  H      -7.995736     -8.294994     10.801204
  H      -6.847564     -7.719318     12.746719
  H      -4.870373     -5.382144     10.153017
  N      -4.707685     -2.144356      3.941990
  H      -3.841442     -1.598188      3.898271
  H      -5.245019     -1.747736      4.720031
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.460529243426
  N      -3.422068     -4.050924      2.084620
  C      -3.170617     -5.311855      1.384127
  C      -2.919924     -6.405979      2.408717
  N      -3.992497     -6.390616      3.433569
  C      -5.224880     -7.057673      2.953318
  C      -6.426373     -6.484053      3.680242
  N      -6.361263     -5.018263      3.701582
  Mo     -4.527189     -4.207859      3.751020
  N      -3.537742     -4.592137      5.430254
  C      -2.768549     -5.836941      5.486683
  C      -3.528743     -6.925123      4.738376
  H      -2.606235     -6.173677      6.523817
  H      -1.762414     -5.710167      5.043300
  H      -4.418954     -7.210231      5.317016
  H      -2.914094     -7.831226      4.589391
  H      -7.336951     -6.835008      3.163838
  H      -6.486102     -6.893255      4.710377
  H      -5.318404     -6.837019      1.880754
  H      -5.151437     -8.153659      3.077903
  H      -2.278702     -5.248524      0.739609
  H      -4.010853     -5.591943      0.716417
  H      -1.971416     -6.197035      2.922736
  H      -2.848911     -7.403642      1.938805
  C      -1.280342     -1.458610      0.249354
  C      -1.805005     -2.860671      0.555524
  C      -3.152957     -2.834855      1.299320
  C      -4.315138     -2.490164      0.346159
  N      -5.371393     -1.836259      1.082180
  C      -6.609060     -1.564064      0.571697
  C      -6.989145     -1.894343     -0.749858
  C      -8.287730     -1.628830     -1.185032
  C      -9.240292     -1.039653     -0.353029
  C      -8.857762     -0.686102      0.952725
  S      -9.981604      0.064304      2.105835
  C      -7.562876     -0.927391      1.401674
  C      -9.811493     -4.148001      2.217348
  C      -8.311327     -4.429868      2.290100
  C      -7.716444     -4.436920      3.712500
  C      -7.762137     -3.041881      4.317798
  N      -7.369075     -3.040874      5.710730
  C      -7.117921     -1.899232      6.427569
  C      -7.319352     -0.611691      5.879985
  C      -7.008228      0.517447      6.638236
  C      -6.498052      0.418719      7.932403
  C      -6.310638     -0.861350      8.481659
  S      -5.667948     -1.111729     10.118369
  C      -6.623983     -2.002688      7.747449
  C      -1.004778     -3.778970      7.309806
  C      -2.231608     -2.964097      6.896555
  C      -3.539678     -3.725913      6.616217
  C      -4.062800     -4.467513      7.858489
  N      -5.305272     -5.129080      7.515927
  C      -5.974472     -5.971695      8.379038
  C      -7.019407     -6.789423      7.891321
  C      -7.727981     -7.608190      8.761554
  C      -7.433904     -7.646809     10.128374
  C      -6.400326     -6.837535     10.616035
  S      -5.944326     -6.804884     12.329383
  C      -5.671756     -6.007990      9.752987
  H      -0.322447     -1.502961     -0.288449
  H      -1.120993     -0.887796      1.176822
  H      -1.984147     -0.887902     -0.374412
  H      -1.075413     -3.393991      1.186510
  H      -1.893883     -3.433528     -0.382811
  H      -3.082154     -2.007229      2.022501
  H      -3.954157     -1.832897     -0.467069
  H      -4.668135     -3.423156     -0.136515
  H      -5.255223     -1.802776      2.114028
  H      -6.275228     -2.368450     -1.422839
  H      -8.569613     -1.897116     -2.205740
  H     -10.253086     -0.850594     -0.709614
  H     -11.049484      0.100542      1.276799
  H      -7.265379     -0.636433      2.411064
  H     -10.173170     -4.255361      1.184772
  H     -10.055539     -3.125683      2.538384
  H     -10.379574     -4.848705      2.849628
  H      -7.755318     -3.692350      1.691488
  H      -8.107262     -5.412944      1.835838
  H      -8.355061     -5.088326      4.348259
  H      -8.786762     -2.646970      4.208709
  H      -7.099941     -2.382083      3.735060
  H      -7.109038     -3.922370      6.141048
  H      -7.724173     -0.496455      4.875349
  H      -7.169037      1.506187      6.203455
  H      -6.259547      1.313780      8.507505
  H      -5.431868      0.192265     10.389461
  H      -6.475982     -2.996804      8.172694
  H      -0.664099     -4.445917      6.506848
  H      -1.195863     -4.393996      8.201510
  H      -0.169188     -3.106533      7.552499
  H      -2.457445     -2.225489      7.685007
  H      -1.999003     -2.383196      5.989745
  H      -4.290263     -2.951114      6.399215
  H      -3.321294     -5.189819      8.252326
  H      -4.229829     -3.720594      8.653161
  H      -5.356479     -5.359975      6.522059
  H      -7.271515     -6.760395      6.828709
  H      -8.533470     -8.233820      8.371695
  H      -8.001114     -8.291673     10.799836
  H      -6.853338     -7.715783     12.745638
  H      -4.872467     -5.382458     10.151297
  N      -4.707300     -2.144170      3.942551
  H      -3.841134     -1.597774      3.899554
  H      -5.244558     -1.748693      4.721114
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.460535650276
  N      -3.422104     -4.050530      2.084040
  C      -3.171322     -5.311419      1.383086
  C      -2.921282     -6.406072      2.407311
  N      -3.993677     -6.390336      3.432301
  C      -5.226653     -7.056461      2.952470
  C      -6.427781     -6.482569      3.679879
  N      -6.362823     -5.016805      3.701175
  Mo     -4.528628     -4.207440      3.749613
  N      -3.540617     -4.591448      5.429196
  C      -2.770391     -5.835628      5.485663
  C      -3.529939     -6.924304      4.737346
  H      -2.607612     -6.172236      6.522766
  H      -1.764465     -5.707917      5.042127
  H      -4.420292     -7.209382      5.315806
  H      -2.914987     -7.830273      4.588908
  H      -7.338492     -6.833603      3.163743
  H      -6.487181     -6.891711      4.710170
  H      -5.320491     -6.834882      1.880100
  H      -5.153885     -8.152609      3.076180
  H      -2.279377     -5.248105      0.738620
  H      -4.011656     -5.590935      0.715266
  H      -1.972582     -6.198149      2.921366
  H      -2.851096     -7.403569      1.936899
  C      -1.277383     -1.459297      0.251190
  C      -1.803433     -2.861292      0.555600
  C      -3.151687     -2.834639      1.298800
  C      -4.313067     -2.488707      0.344973
  N      -5.369991     -1.836075      1.081047
  C      -6.607202     -1.563426      0.570028
  C      -6.987254     -1.894787     -0.751400
  C      -8.285998     -1.630300     -1.186701
  C      -9.238777     -1.040830     -0.355118
  C      -8.856072     -0.685558      0.950113
  S      -9.980318      0.065692      2.102093
  C      -7.561059     -0.925503      1.399296
  C      -9.814487     -4.148626      2.218637
  C      -8.313722     -4.428180      2.290673
  C      -7.718182     -4.435966      3.712632
  C      -7.763914     -3.041115      4.319014
  N      -7.372217     -3.041768      5.712001
  C      -7.117164     -1.902366      6.429039
  C      -7.310652     -0.613467      5.880654
  C      -6.995768      0.514278      6.639371
  C      -6.490070      0.413761      7.935211
  C      -6.311280     -0.867128      8.485448
  S      -5.675685     -1.119866     10.124585
  C      -6.628160     -2.007332      7.751040
  C      -1.009435     -3.773145      7.305863
  C      -2.238101     -2.960052      6.894587
  C      -3.544816     -3.724443      6.614722
  C      -4.066515     -4.466111      7.857187
  N      -5.307240     -5.131405      7.514915
  C      -5.974104     -5.974095      8.379980
  C      -7.014382     -6.798343      7.893565
  C      -7.720834     -7.617056      8.765629
  C      -7.429151     -7.649092     10.133125
  C      -6.399986     -6.833443     10.619557
  S      -5.947592     -6.791928     12.333618
  C      -5.673456     -6.004135      9.754558
  H      -0.319761     -1.503489     -0.287045
  H      -1.117255     -0.890150      1.179492
  H      -1.980958     -0.887105     -0.371393
  H      -1.074303     -3.395841      1.186035
  H      -1.892543     -3.432990     -0.383394
  H      -3.080716     -2.006936      2.021916
  H      -3.951181     -1.830094     -0.466885
  H      -4.665372     -3.420791     -0.139887
  H      -5.253265     -1.801323      2.112923
  H      -6.273088     -2.369198     -1.423885
  H      -8.567861     -1.899610     -2.207140
  H     -10.251813     -0.852941     -0.711610
  H     -11.047308      0.102996      1.271920
  H      -7.263614     -0.633493      2.408418
  H     -10.175490     -4.254723      1.185716
  H     -10.060404     -3.127475      2.541822
  H     -10.381887     -4.851436      2.849207
  H      -7.759848     -3.688564      1.692831
  H      -8.108391     -5.410188      1.834831
  H      -8.356284     -5.088354      4.347909
  H      -8.788124     -2.645226      4.208446
  H      -7.100933     -2.381342      3.737090
  H      -7.116581     -3.924832      6.141363
  H      -7.711837     -0.496761      4.874778
  H      -7.150323      1.503621      6.203705
  H      -6.248623      1.307830      8.510727
  H      -5.431165      0.182739     10.394743
  H      -6.486336     -3.001806      8.177546
  H      -0.667462     -4.437533      6.501319
  H      -1.198960     -4.390631      8.196189
  H      -0.175184     -3.099507      7.549941
  H      -2.464553     -2.222348      7.683688
  H      -2.007340     -2.378194      5.987906
  H      -4.296944     -2.951479      6.396919
  H      -3.322947     -5.185904      8.251755
  H      -4.235930     -3.718834      8.650902
  H      -5.356837     -5.364979      6.521674
  H      -7.264208     -6.775174      6.830265
  H      -8.522607     -8.247983      8.376620
  H      -7.994792     -8.293879     10.806008
  H      -6.852851     -7.705874     12.751501
  H      -4.877620     -5.373653     10.151984
  N      -4.707118     -2.143392      3.941474
  H      -3.839376     -1.599328      3.899977
  H      -5.244016     -1.746816      4.719677
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.460538158843
  N      -3.420301     -4.049884      2.083814
  C      -3.169135     -5.310859      1.383071
  C      -2.920116     -6.405674      2.407319
  N      -3.993151     -6.389860      3.431560
  C      -5.226207     -7.055139      2.950931
  C      -6.427481     -6.481165      3.678032
  N      -6.362566     -5.015348      3.699825
  Mo     -4.528192     -4.206804      3.748679
  N      -3.541931     -4.591222      5.428997
  C      -2.771476     -5.835255      5.485855
  C      -3.530404     -6.923888      4.736891
  H      -2.609338     -6.171923      6.523041
  H      -1.765328     -5.707189      5.042972
  H      -4.421238     -7.208897      5.314652
  H      -2.915356     -7.829871      4.588993
  H      -7.338003     -6.832093      3.161478
  H      -6.487283     -6.890456      4.708236
  H      -5.319530     -6.832740      1.878668
  H      -5.154067     -8.151412      3.073936
  H      -2.276623     -5.247535      0.739403
  H      -4.008940     -5.590194      0.714498
  H      -1.971731     -6.198162      2.922126
  H      -2.849885     -7.403079      1.936715
  C      -1.277144     -1.458789      0.248669
  C      -1.802295     -2.860886      0.554423
  C      -3.150251     -2.834248      1.297996
  C      -4.312280     -2.488950      0.344588
  N      -5.367365     -1.833176      1.080598
  C      -6.605720     -1.562701      0.570997
  C      -6.987179     -1.895814     -0.749550
  C      -8.286864     -1.633348     -1.183318
  C      -9.239218     -1.044437     -0.350876
  C      -8.855090     -0.687375      0.953449
  S      -9.979209      0.062364      2.106528
  C      -7.559115     -0.924967      1.401012
  C      -9.816006     -4.150511      2.219799
  C      -8.314554     -4.426981      2.290261
  C      -7.718103     -4.434897      3.711742
  C      -7.764009     -3.040096      4.318357
  N      -7.372935     -3.041089      5.711507
  C      -7.116062     -1.902428      6.428688
  C      -7.306459     -0.612902      5.880262
  C      -6.989352      0.514170      6.638960
  C      -6.484394      0.412829      7.935021
  C      -6.309036     -0.868456      8.485413
  S      -5.675080     -1.122399     10.124980
  C      -6.628306     -2.008054      7.751173
  C      -1.012549     -3.769981      7.305636
  C      -2.242312     -2.958168      6.895065
  C      -3.547940     -3.724214      6.614642
  C      -4.069365     -4.466613      7.856673
  N      -5.309668     -5.132746      7.514053
  C      -5.975943     -5.975493      8.379638
  C      -7.014376     -6.802139      7.893427
  C      -7.720513     -7.620564      8.766039
  C      -7.430263     -7.649966     10.133883
  C      -6.402815     -6.832016     10.620114
  S      -5.952374     -6.787105     12.334585
  C      -5.676623     -6.002999      9.754558
  H      -0.320037     -1.502633     -0.290455
  H      -1.116499     -0.889119      1.176538
  H      -1.981699     -0.887384     -0.373496
  H      -1.072514     -3.394446      1.184940
  H      -1.891365     -3.433424     -0.384052
  H      -3.079379     -2.006212      2.020759
  H      -3.950770     -1.832754     -0.469378
  H      -4.666444     -3.421669     -0.137738
  H      -5.250454     -1.799584      2.112561
  H      -6.273280     -2.369922     -1.422544
  H      -8.569802     -1.903898     -2.203123
  H     -10.253151     -0.858674     -0.705911
  H     -11.046499      0.099895      1.276778
  H      -7.260427     -0.631422      2.409321
  H     -10.177308     -4.255709      1.186894
  H     -10.063978     -3.130507      2.545042
  H     -10.381567     -4.855599      2.849499
  H      -7.763047     -3.685361      1.692683
  H      -8.107667     -5.407995      1.833036
  H      -8.355581     -5.087713      4.347210
  H      -8.788042     -2.643948      4.207039
  H      -7.100880     -2.380445      3.736471
  H      -7.117445     -3.924755      6.139880
  H      -7.707120     -0.495523      4.874232
  H      -7.141516      1.503801      6.203064
  H      -6.241034      1.306370      8.510493
  H      -5.425433      0.179417     10.394277
  H      -6.488840     -3.002697      8.177991
  H      -0.669083     -4.432429      6.500148
  H      -1.201595     -4.389347      8.194766
  H      -0.179425     -3.095560      7.551387
  H      -2.469682     -2.221354      7.684728
  H      -2.012334     -2.375360      5.988795
  H      -4.300954     -2.952323      6.396322
  H      -3.325180     -5.185865      8.251075
  H      -4.239594     -3.719692      8.650499
  H      -5.358311     -5.367364      6.521018
  H      -7.262893     -6.781385      6.829756
  H      -8.520834     -8.253405      8.377141
  H      -7.995635     -8.294558     10.807177
  H      -6.856151     -7.702386     12.752768
  H      -4.882107     -5.370758     10.151865
  N      -4.705715     -2.142666      3.940779
  H      -3.837102     -1.599869      3.900438
  H      -5.243077     -1.745088      4.718181
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.460539083449
  N      -3.419481     -4.048675      2.083254
  C      -3.168448     -5.309635      1.382309
  C      -2.919655     -6.404740      2.406296
  N      -3.992768     -6.389172      3.430430
  C      -5.225970     -7.053970      2.949618
  C      -6.427173     -6.480367      3.677105
  N      -6.362686     -5.014448      3.699550
  Mo     -4.528287     -4.206120      3.747699
  N      -3.542543     -4.590744      5.428064
  C      -2.771744     -5.834585      5.484937
  C      -3.530296     -6.923272      4.735779
  H      -2.609527     -6.171248      6.522098
  H      -1.765651     -5.706090      5.042068
  H      -4.421254     -7.208373      5.313293
  H      -2.915093     -7.829174      4.588040
  H      -7.337610     -6.831390      3.160514
  H      -6.486823     -6.889935      4.707163
  H      -5.319434     -6.830818      1.877512
  H      -5.154070     -8.150347      3.071893
  H      -2.275857     -5.246239      0.738751
  H      -4.008210     -5.588736      0.713606
  H      -1.971344     -6.197464      2.921336
  H      -2.849438     -7.401995      1.935372
  C      -1.274972     -1.457401      0.250205
  C      -1.800424     -2.859571      0.555231
  C      -3.148795     -2.832971      1.297863
  C      -4.310425     -2.487369      0.344037
  N      -5.365317     -1.831130      1.080043
  C      -6.604767     -1.563447      0.571524
  C      -6.986908     -1.897928     -0.748434
  C      -8.287522     -1.638049     -1.181050
  C      -9.240113     -1.050493     -0.347932
  C      -8.855292     -0.691947      0.955788
  S      -9.979869      0.055833      2.109645
  C      -7.558416     -0.926796      1.402150
  C      -9.818876     -4.154126      2.223821
  C      -8.316677     -4.427384      2.291706
  C      -7.718476     -4.434692      3.712398
  C      -7.763980     -3.039638      4.318400
  N      -7.374065     -3.040278      5.711981
  C      -7.115212     -1.901879      6.429144
  C      -7.301608     -0.611975      5.880214
  C      -6.982202      0.514503      6.638722
  C      -6.478573      0.412407      7.935237
  C      -6.307238     -0.869211      8.486147
  S      -5.675510     -1.124342     10.126435
  C      -6.629116     -2.008163      7.752134
  C      -1.013972     -3.768990      7.303841
  C      -2.244227     -2.957240      6.894596
  C      -3.549409     -3.723816      6.613884
  C      -4.070853     -4.466620      7.855545
  N      -5.311550     -5.132074      7.512722
  C      -5.978013     -5.974802      8.378221
  C      -7.015838     -6.802050      7.891773
  C      -7.722411     -7.620136      8.764374
  C      -7.433063     -7.648718     10.132416
  C      -6.406042     -6.830316     10.618862
  S      -5.956756     -6.784429     12.333581
  C      -5.679544     -6.001544      9.753339
  H      -0.317814     -1.500976     -0.288783
  H      -1.114466     -0.888269      1.178398
  H      -1.979452     -0.885705     -0.371728
  H      -1.071019     -3.393313      1.186025
  H      -1.888814     -3.431873     -0.383443
  H      -3.078478     -2.005140      2.020924
  H      -3.948678     -1.831515     -0.470092
  H      -4.664910     -3.419968     -0.138303
  H      -5.248395     -1.798164      2.112069
  H      -6.272714     -2.370898     -1.421944
  H      -8.570939     -1.909559     -2.200467
  H     -10.254831     -0.867059     -0.701936
  H     -11.046900      0.094358      1.279621
  H      -7.258890     -0.631543      2.409743
  H     -10.181265     -4.257922      1.191147
  H     -10.068666     -3.135433      2.551716
  H     -10.382048     -4.861793      2.852779
  H      -7.767849     -3.684148      1.693623
  H      -8.108544     -5.407596      1.833442
  H      -8.355014     -5.087437      4.348928
  H      -8.787543     -2.642736      4.205889
  H      -7.100064     -2.380865      3.736404
  H      -7.119759     -3.924520      6.140208
  H      -7.701213     -0.494011      4.873776
  H      -7.131374      1.504348      6.202252
  H      -6.233288      1.305453      8.510583
  H      -5.420225      0.176587     10.394645
  H      -6.492447     -3.003008      8.179404
  H      -0.670164     -4.429897      6.497223
  H      -1.202729     -4.390010      8.191897
  H      -0.181128     -3.094649      7.550795
  H      -2.471616     -2.221360      7.685104
  H      -2.014869     -2.373435      5.988813
  H      -4.302753     -2.952395      6.395231
  H      -3.326820     -5.186264      8.249455
  H      -4.240861     -3.720017      8.649678
  H      -5.360217     -5.366685      6.519689
  H      -7.263562     -6.782174      6.827896
  H      -8.522296     -8.253404      8.375259
  H      -7.998733     -8.293076     10.805685
  H      -6.860457     -7.699895     12.751571
  H      -4.885327     -5.369065     10.150890
  N      -4.705156     -2.141844      3.940162
  H      -3.835454     -1.600645      3.901572
  H      -5.243368     -1.743276      4.716495
104
Coordinates from ORCA-job /scratch/magstr/orcajob__5658518-ir1w/orca E -7130.460540075856
  N      -3.419153     -4.048318      2.083278
  C      -3.168014     -5.309344      1.382497
  C      -2.919730     -6.404472      2.406574
  N      -3.993208     -6.388858      3.430309
  C      -5.226389     -7.053319      2.948966
  C      -6.427717     -6.479788      3.676282
  N      -6.363122     -5.013820      3.699251
  Mo     -4.528601     -4.205799      3.747448
  N      -3.543273     -4.590674      5.427986
  C      -2.772795     -5.834681      5.485185
  C      -3.531338     -6.923185      4.735765
  H      -2.610981     -6.171309      6.522419
  H      -1.766522     -5.706459      5.042638
  H      -4.422526     -7.208160      5.312970
  H      -2.916271     -7.829203      4.588149
  H      -7.338024     -6.830595      3.159325
  H      -6.487738     -6.889629      4.706184
  H      -5.319540     -6.829929      1.876882
  H      -5.154740     -8.149745      3.071014
  H      -2.275139     -5.246137      0.739300
  H      -4.007529     -5.588353      0.713451
  H      -1.971605     -6.197266      2.921988
  H      -2.849390     -7.401717      1.935646
  C      -1.274032     -1.457076      0.250913
  C      -1.799557     -2.859215      0.555938
  C      -3.148246     -2.832661      1.297951
  C      -4.309534     -2.487289      0.343658
  N      -5.364911     -1.831351      1.079341
  C      -6.604504     -1.564303      0.570687
  C      -6.986365     -1.898954     -0.749283
  C      -8.286992     -1.639424     -1.182092
  C      -9.239867     -1.052134     -0.349103
  C      -8.855363     -0.693512      0.954690
  S      -9.980336      0.053783      2.108479
  C      -7.558459     -0.928003      1.401191
  C      -9.820244     -4.153797      2.225490
  C      -8.317929     -4.426758      2.292263
  C      -7.718899     -4.434001      3.712626
  C      -7.763856     -3.038875      4.318422
  N      -7.373765     -3.039437      5.712046
  C      -7.114787     -1.900945      6.429435
  C      -7.301392     -0.611010      5.880921
  C      -6.982006      0.515296      6.639689
  C      -6.478029      0.412830      7.936053
  C      -6.306309     -0.868950      8.486481
  S      -5.673976     -1.124625     10.126496
  C      -6.628267     -2.007660      7.752132
  C      -1.014500     -3.768868      7.302630
  C      -2.245083     -2.957045      6.894510
  C      -3.550166     -3.723719      6.613815
  C      -4.071461     -4.466502      7.855589
  N      -5.312077     -5.132217      7.512976
  C      -5.978120     -5.975283      8.378440
  C      -7.015669     -6.802934      7.892083
  C      -7.721837     -7.621332      8.764724
  C      -7.432298     -7.649896     10.132724
  C      -6.405532     -6.831113     10.619081
  S      -5.955978     -6.785247     12.333731
  C      -5.679506     -6.001965      9.753526
  H      -0.316637     -1.500740     -0.287642
  H      -1.113944     -0.887781      1.179074
  H      -1.978263     -0.885509     -0.371418
  H      -1.070448     -3.392813      1.187200
  H      -1.887420     -3.431706     -0.382670
  H      -3.078383     -2.004808      2.021022
  H      -3.947661     -1.831342     -0.470329
  H      -4.663686     -3.419937     -0.138811
  H      -5.248204     -1.798101      2.111372
  H      -6.271934     -2.371672     -1.422724
  H      -8.570169     -1.910983     -2.201561
  H     -10.254586     -0.868978     -0.703256
  H     -11.047048      0.092729      1.278062
  H      -7.259057     -0.632465      2.408736
  H     -10.183368     -4.256964      1.193014
  H     -10.069974     -3.135354      2.554211
  H     -10.382789     -4.861967      2.854423
  H      -7.769584     -3.683481      1.693777
  H      -8.109980     -5.406903      1.833787
  H      -8.355169     -5.086497      4.349701
  H      -8.787278     -2.641627      4.206117
  H      -7.099790     -2.380467      3.736187
  H      -7.118911     -3.923689      6.139998
  H      -7.701294     -0.492832      4.874605
  H      -7.131409      1.505241      6.203533
  H      -6.232800      1.305711      8.511675
  H      -5.418693      0.176236     10.395019
  H      -6.491267     -3.002644      8.178957
  H      -0.670626     -4.428667      6.495129
  H      -1.202956     -4.391036      8.189949
  H      -0.181816     -3.094592      7.550292
  H      -2.472331     -2.221845      7.685691
  H      -2.016223     -2.372475      5.989096
  H      -4.303588     -2.952384      6.395091
  H      -3.327394     -5.186046      8.249613
  H      -4.241557     -3.719812      8.649629
  H      -5.360981     -5.366749      6.519918
  H      -7.263611     -6.783056      6.828268
  H      -8.521534     -8.254875      8.375665
  H      -7.997618     -8.294523     10.806029
  H      -6.859389     -7.700969     12.751786
  H      -4.885475     -5.369216     10.151044
  N      -4.704947     -2.141436      3.939744
  H      -3.834742     -1.601051      3.900842
  H      -5.242766     -1.742091      4.715938
