101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.223142317460
  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
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.265225271228
  N      -2.949666     -3.733863      2.277260
  C      -2.539314     -4.828750      1.397440
  C      -2.269136     -6.095373      2.200232
  N      -3.404587     -6.414164      3.082697
  C      -4.549346     -7.015237      2.382764
  C      -5.876548     -6.775320      3.141188
  N      -5.924626     -5.495563      3.843920
  Mo     -4.118596     -4.546609      3.847106
  N      -2.934956     -5.031432      5.356014
  C      -2.281367     -6.339249      5.300577
  C      -2.958181     -7.224604      4.235117
  H      -2.349811     -6.864012      6.266044
  H      -1.208915     -6.228079      5.068672
  H      -3.857348     -7.680975      4.666559
  H      -2.277142     -8.030044      3.924216
  H      -6.697572     -6.851950      2.399302
  H      -6.036226     -7.610936      3.850191
  H      -4.623071     -6.538412      1.398757
  H      -4.419041     -8.097361      2.224981
  H      -1.623418     -4.576985      0.838847
  H      -3.326366     -5.032447      0.643897
  H      -1.413063     -5.887200      2.850515
  H      -2.025628     -6.930486      1.527865
  C      -3.759325     -1.020857     -0.321123
  C      -3.299816     -2.394440      0.163573
  C      -3.791328     -2.758103      1.587384
  C      -5.217963     -3.348418      1.701144
  N      -6.265571     -2.483511      2.213730
  C      -6.589078     -1.238846      1.593900
  C      -7.241294     -1.179554      0.355132
  C      -7.607305      0.042079     -0.195980
  C      -7.345539      1.228615      0.475398
  C      -6.710982      1.183861      1.720666
  S      -6.354556      2.633821      2.647196
  C      -6.330997     -0.044410      2.272119
  C      -9.347965     -5.979939      5.716771
  C      -8.126199     -6.374585      4.878594
  C      -7.147207     -5.223189      4.670711
  C      -7.709747     -3.886574      4.236674
  N      -7.524162     -2.969021      5.396362
  C      -7.708928     -1.596273      5.378464
  C      -8.581720     -0.920632      4.511511
  C      -8.846566      0.432287      4.678587
  C      -8.235209      1.164788      5.685111
  C      -7.323922      0.522331      6.531866
  S      -6.467496      1.377464      7.808264
  C      -7.060468     -0.836787      6.373196
  C      -1.224545     -5.367667      8.402139
  C      -1.364039     -4.326080      7.289260
  C      -2.721034     -4.199195      6.539467
  C      -3.922638     -4.318779      7.526887
  N      -5.180366     -4.470898      6.779289
  C      -5.976533     -5.522994      7.357629
  C      -5.657775     -6.874699      7.181472
  C      -6.341891     -7.853220      7.898449
  C      -7.346706     -7.508688      8.789818
  C      -7.692968     -6.160910      8.956542
  S      -8.956147     -5.621555     10.032079
  C      -7.001722     -5.182861      8.235412
  H      -3.341541     -0.817260     -1.308618
  H      -3.427366     -0.239681      0.368919
  H      -4.849117     -0.973421     -0.385810
  H      -2.204279     -2.409918      0.184140
  H      -3.635464     -3.158179     -0.548628
  H      -3.727708     -1.812809      2.163122
  H      -5.560422     -3.813868      0.747063
  H      -5.008242     -4.177247      2.436747
  H      -5.893487     -2.205824      3.123499
  H      -7.446258     -2.116699     -0.157090
  H      -8.101319      0.064379     -1.161106
  H      -7.634024      2.178401      0.038638
  H      -6.823170      3.523761      1.757985
  H      -5.836748     -0.058841      3.247294
  H      -9.951780     -6.858908      5.944638
  H      -9.972880     -5.263705      5.176676
  H      -9.037777     -5.507013      6.654434
  H      -8.487030     -6.756045      3.911153
  H      -7.615198     -7.206752      5.378720
  H      -6.689095     -4.930873      5.600128
  H      -8.712856     -3.838126      3.774841
  H      -6.901243     -3.624602      3.579289
  H      -6.583533     -3.275970      5.614439
  H      -9.064365     -1.488015      3.717308
  H      -9.548715      0.917486      4.009867
  H      -8.461298      2.216616      5.813596
  H      -7.113288      2.548502      7.703200
  H      -6.369087     -1.346731      7.057800
  H      -1.455976     -6.378996      8.064396
  H      -1.865507     -5.123523      9.251072
  H      -0.189284     -5.355982      8.750049
  H      -1.168991     -3.340085      7.725398
  H      -0.596635     -4.489722      6.523890
  H      -2.739458     -3.153225      6.159766
  H      -3.766714     -5.185934      8.181784
  H      -3.962888     -3.421841      8.168936
  H      -4.722030     -4.811302      5.890319
  H      -4.850624     -7.137890      6.500493
  H      -6.072189     -8.896143      7.770873
  H      -7.852912     -8.279038      9.361595
  H      -9.241308     -6.815303     10.578113
  H      -7.234325     -4.125369      8.363776
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.292213492388
  N      -2.939045     -3.752973      2.269876
  C      -2.534513     -4.848289      1.378064
  C      -2.276814     -6.114205      2.178006
  N      -3.422220     -6.429512      3.066048
  C      -4.578831     -7.028103      2.362664
  C      -5.898491     -6.796060      3.122792
  N      -5.930037     -5.516952      3.831764
  Mo     -4.114533     -4.561021      3.831705
  N      -2.925002     -5.059228      5.338430
  C      -2.280704     -6.374889      5.283506
  C      -2.975284     -7.248734      4.225003
  H      -2.346346     -6.903967      6.249705
  H      -1.205289     -6.275367      5.044564
  H      -3.878435     -7.698851      4.659164
  H      -2.303142     -8.061962      3.904132
  H      -6.719849     -6.871368      2.381415
  H      -6.056694     -7.637904      3.827261
  H      -4.644508     -6.546431      1.379176
  H      -4.446824     -8.113689      2.201027
  H      -1.610833     -4.607072      0.819621
  H      -3.318126     -5.046988      0.618950
  H      -1.417832     -5.917492      2.833910
  H      -2.039193     -6.956944      1.507559
  C      -3.675092     -0.999624     -0.320805
  C      -3.247805     -2.386396      0.164008
  C      -3.766395     -2.755252      1.575123
  C      -5.213993     -3.320838      1.661293
  N      -6.266393     -2.437957      2.167488
  C      -6.575750     -1.201728      1.547222
  C      -7.185745     -1.155544      0.283285
  C      -7.546176      0.067006     -0.276388
  C      -7.323550      1.261219      0.410081
  C      -6.733422      1.221333      1.681951
  S      -6.431005      2.675664      2.632970
  C      -6.357196     -0.006504      2.241981
  C      -9.356722     -6.039949      5.696768
  C      -8.137631     -6.413916      4.840867
  C      -7.162650     -5.256916      4.664818
  C      -7.741816     -3.888904      4.266405
  N      -7.574170     -2.996742      5.464911
  C      -7.768472     -1.629503      5.445696
  C      -8.610728     -0.950259      4.547857
  C      -8.867990      0.408437      4.717337
  C      -8.279166      1.134665      5.751047
  C      -7.397197      0.477525      6.626413
  S      -6.565869      1.320267      7.937660
  C      -7.140553     -0.884749      6.470067
  C      -1.179879     -5.356583      8.362595
  C      -1.334352     -4.325577      7.239277
  C      -2.703408     -4.205152      6.517594
  C      -3.881490     -4.299762      7.536297
  N      -5.148254     -4.470201      6.804051
  C      -5.944743     -5.501921      7.406608
  C      -5.636700     -6.863367      7.256385
  C      -6.341215     -7.821018      7.985735
  C      -7.357549     -7.445279      8.861623
  C      -7.686770     -6.086986      8.998134
  S      -8.971529     -5.505250     10.040192
  C      -6.973699     -5.127687      8.270368
  H      -3.234446     -0.791689     -1.304137
  H      -3.341540     -0.223831      0.381762
  H      -4.764995     -0.925375     -0.408294
  H      -2.149365     -2.421326      0.203304
  H      -3.582183     -3.142829     -0.562168
  H      -3.702582     -1.820394      2.164962
  H      -5.557346     -3.770489      0.710776
  H      -5.033155     -4.171195      2.376468
  H      -5.932470     -2.161465      3.098286
  H      -7.363813     -2.094236     -0.243141
  H      -8.008474      0.088398     -1.263110
  H      -7.610403      2.212909     -0.035732
  H      -6.880638      3.561404      1.720828
  H      -5.902610     -0.027758      3.236550
  H      -9.964375     -6.929031      5.903165
  H      -9.988122     -5.305255      5.180102
  H      -9.047796     -5.594740      6.654461
  H      -8.495167     -6.767691      3.859908
  H      -7.622570     -7.260712      5.317156
  H      -6.715571     -5.001517      5.615962
  H      -8.739928     -3.837415      3.811669
  H      -6.954472     -3.582059      3.592283
  H      -6.621712     -3.247896      5.749037
  H      -9.071199     -1.507118      3.731330
  H      -9.544819      0.908976      4.025101
  H      -8.498389      2.193813      5.876624
  H      -7.203114      2.501035      7.808830
  H      -6.470320     -1.409778      7.168052
  H      -1.424128     -6.375839      8.040646
  H      -1.806638     -5.103235      9.225695
  H      -0.134741     -5.352426      8.698827
  H      -1.124116     -3.331506      7.659590
  H      -0.577348     -4.502195      6.461088
  H      -2.728149     -3.171152      6.119201
  H      -3.715773     -5.154978      8.208618
  H      -3.913352     -3.386987      8.158697
  H      -4.702786     -4.827106      5.911591
  H      -4.827990     -7.151380      6.585035
  H      -6.084880     -8.875328      7.879089
  H      -7.887426     -8.200758      9.441305
  H      -9.282931     -6.691937     10.601142
  H      -7.200307     -4.064648      8.372739
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.310852382671
  N      -2.953151     -3.754595      2.276674
  C      -2.550345     -4.844610      1.373472
  C      -2.299282     -6.111831      2.167816
  N      -3.451284     -6.428460      3.056014
  C      -4.609739     -7.027068      2.346537
  C      -5.921756     -6.810708      3.111968
  N      -5.943608     -5.535865      3.830023
  Mo     -4.131423     -4.563813      3.826302
  N      -2.935510     -5.074307      5.328085
  C      -2.297098     -6.392715      5.270186
  C      -3.003968     -7.255996      4.216326
  H      -2.357644     -6.927058      6.234987
  H      -1.221256     -6.299792      5.025198
  H      -3.908934     -7.704043      4.649961
  H      -2.338899     -8.071850      3.883750
  H      -6.745672     -6.886933      2.374075
  H      -6.070847     -7.660647      3.809327
  H      -4.668865     -6.538453      1.365616
  H      -4.467817     -8.111963      2.178164
  H      -1.621782     -4.608037      0.818303
  H      -3.328737     -5.038398      0.607643
  H      -1.441233     -5.926313      2.829921
  H      -2.064184     -6.958643      1.499853
  C      -3.617420     -0.959135     -0.291819
  C      -3.217673     -2.357447      0.183871
  C      -3.763876     -2.736235      1.578631
  C      -5.227264     -3.276632      1.630073
  N      -6.275320     -2.376157      2.123411
  C      -6.556916     -1.148712      1.483853
  C      -7.105759     -1.120472      0.189510
  C      -7.442920      0.097747     -0.395315
  C      -7.261661      1.301150      0.291916
  C      -6.737418      1.275175      1.593471
  S      -6.494683      2.741103      2.552040
  C      -6.382094      0.053738      2.181357
  C      -9.351913     -6.097525      5.709936
  C      -8.146157     -6.453691      4.828433
  C      -7.171200     -5.294825      4.676716
  C      -7.764594     -3.910776      4.324162
  N      -7.602679     -3.058125      5.546752
  C      -7.801595     -1.689140      5.520820
  C      -8.619812     -1.016817      4.594135
  C      -8.869121      0.347233      4.748194
  C      -8.297018      1.081018      5.787864
  C      -7.438493      0.425337      6.689669
  S      -6.623311      1.278218      8.011727
  C      -7.188573     -0.940232      6.554425
  C      -1.130967     -5.352829      8.304786
  C      -1.313550     -4.324098      7.183656
  C      -2.701131     -4.207749      6.502088
  C      -3.851806     -4.290710      7.552464
  N      -5.132756     -4.476399      6.842842
  C      -5.926810     -5.494843      7.465722
  C      -5.628643     -6.861601      7.328479
  C      -6.348257     -7.806147      8.060684
  C      -7.370849     -7.413426      8.925488
  C      -7.685671     -6.050697      9.048521
  S      -8.989032     -5.447252     10.067351
  C      -6.956583     -5.100596      8.322772
  H      -3.156039     -0.741118     -1.265712
  H      -3.286138     -0.193921      0.425863
  H      -4.705090     -0.862385     -0.400766
  H      -2.119331     -2.408686      0.241583
  H      -3.546475     -3.102851     -0.558039
  H      -3.703974     -1.813366      2.186037
  H      -5.569447     -3.709032      0.675205
  H      -5.080061     -4.152861      2.322781
  H      -5.980511     -2.105611      3.069165
  H      -7.255498     -2.061745     -0.342148
  H      -7.857046      0.111749     -1.405133
  H      -7.532356      2.248595     -0.175707
  H      -6.902063      3.613937      1.603237
  H      -5.986029      0.035352      3.200684
  H      -9.963566     -6.990428      5.899345
  H      -9.989068     -5.344864      5.224293
  H      -9.033609     -5.683773      6.679665
  H      -8.511764     -6.778633      3.839974
  H      -7.626500     -7.314954      5.274963
  H      -6.729144     -5.079103      5.644088
  H      -8.766979     -3.856450      3.885304
  H      -7.008478     -3.562759      3.628179
  H      -6.653090     -3.275067      5.879711
  H      -9.064128     -1.573570      3.768862
  H      -9.523933      0.850469      4.034444
  H      -8.508030      2.145188      5.895953
  H      -7.251819      2.463473      7.847389
  H      -6.533909     -1.464111      7.265400
  H      -1.387296     -6.374191      7.992325
  H      -1.734299     -5.100695      9.186834
  H      -0.076797     -5.356190      8.618348
  H      -1.087181     -3.327644      7.593964
  H      -0.575121     -4.504614      6.386940
  H      -2.737476     -3.180721      6.092826
  H      -3.671520     -5.137502      8.232924
  H      -3.873460     -3.369198      8.161280
  H      -4.703547     -4.841022      5.946996
  H      -4.821108     -7.166119      6.662325
  H      -6.104395     -8.865922      7.963288
  H      -7.918228     -8.159556      9.503467
  H      -9.318744     -6.632827     10.627966
  H      -7.179954     -4.035814      8.411565
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.324818607136
  N      -2.972263     -3.758389      2.290839
  C      -2.567350     -4.841481      1.379417
  C      -2.320440     -6.110628      2.169132
  N      -3.478914     -6.428536      3.053326
  C      -4.633409     -7.027766      2.334612
  C      -5.941391     -6.824293      3.101964
  N      -5.956556     -5.552972      3.826505
  Mo     -4.152491     -4.567769      3.825454
  N      -2.953493     -5.085935      5.324262
  C      -2.319560     -6.405376      5.265139
  C      -3.034411     -7.261833      4.214825
  H      -2.376473     -6.942894      6.228905
  H      -1.243542     -6.317725      5.016512
  H      -3.941212     -7.708253      4.646397
  H      -2.375255     -8.079475      3.873236
  H      -6.766232     -6.900914      2.365586
  H      -6.084226     -7.680542      3.793116
  H      -4.684065     -6.532720      1.356241
  H      -4.479624     -8.110780      2.160015
  H      -1.634543     -4.606309      0.829528
  H      -3.339142     -5.031531      0.605931
  H      -1.465158     -5.934539      2.837795
  H      -2.085328     -6.960757      1.504692
  C      -3.539122     -0.922234     -0.255369
  C      -3.177777     -2.331874      0.215027
  C      -3.763061     -2.721265      1.589141
  C      -5.240535     -3.237320      1.601939
  N      -6.283899     -2.327499      2.088671
  C      -6.553968     -1.107752      1.434292
  C      -7.062867     -1.094633      0.122250
  C      -7.393142      0.117823     -0.478367
  C      -7.247485      1.327871      0.206385
  C      -6.765873      1.314616      1.524025
  S      -6.572325      2.789526      2.485562
  C      -6.415355      0.101133      2.130001
  C      -9.354499     -6.120161      5.716254
  C      -8.164703     -6.470607      4.812510
  C      -7.175542     -5.319609      4.681163
  C      -7.770153     -3.921763      4.366674
  N      -7.616107     -3.101715      5.601903
  C      -7.817038     -1.729173      5.570376
  C      -8.617727     -1.064965      4.622177
  C      -8.855747      0.304091      4.756081
  C      -8.291407      1.047916      5.792261
  C      -7.451801      0.396678      6.714968
  S      -6.642416      1.263719      8.036058
  C      -7.212235     -0.972388      6.603736
  C      -1.081260     -5.343145      8.248509
  C      -1.298898     -4.316438      7.132567
  C      -2.705547     -4.209762      6.492149
  C      -3.828025     -4.289200      7.572187
  N      -5.122620     -4.492489      6.888357
  C      -5.909118     -5.504059      7.528833
  C      -5.614600     -6.872547      7.397046
  C      -6.344943     -7.812250      8.124294
  C      -7.375866     -7.414004      8.977504
  C      -7.683451     -6.050157      9.095605
  S      -9.009617     -5.440489     10.089719
  C      -6.941953     -5.101815      8.379890
  H      -3.046571     -0.698585     -1.213593
  H      -3.214291     -0.169628      0.479475
  H      -4.620311     -0.799330     -0.395815
  H      -2.081633     -2.401825      0.300031
  H      -3.495112     -3.065193     -0.544453
  H      -3.710487     -1.811028      2.215524
  H      -5.578717     -3.652207      0.638827
  H      -5.129470     -4.138579      2.270854
  H      -6.022093     -2.068382      3.046641
  H      -7.189534     -2.037518     -0.412386
  H      -7.776571      0.124301     -1.501021
  H      -7.514580      2.269824     -0.275213
  H      -6.957950      3.650380      1.514823
  H      -6.055246      0.087828      3.161952
  H      -9.977976     -7.009255      5.890358
  H      -9.988819     -5.346674      5.259651
  H      -9.022702     -5.739132      6.695094
  H      -8.541421     -6.767176      3.819010
  H      -7.650253     -7.348236      5.232729
  H      -6.740719     -5.144631      5.662135
  H      -8.778759     -3.867064      3.942199
  H      -7.044260     -3.540679      3.648893
  H      -6.675740     -3.299226      5.975877
  H      -9.053300     -1.624037      3.794387
  H      -9.492654      0.806708      4.024803
  H      -8.491033      2.116596      5.880194
  H      -7.258339      2.452402      7.838392
  H      -6.566882     -1.492139      7.324755
  H      -1.344256     -6.366213      7.944686
  H      -1.660574     -5.096237      9.148873
  H      -0.019090     -5.348007      8.536537
  H      -1.061320     -3.318113      7.533875
  H      -0.580575     -4.495268      6.316812
  H      -2.757552     -3.187659      6.074559
  H      -3.628965     -5.128361      8.257399
  H      -3.843637     -3.360511      8.169067
  H      -4.710097     -4.859879      5.988815
  H      -4.806573     -7.184750      6.734396
  H      -6.108281     -8.874446      8.029232
  H      -7.937433     -8.156990      9.546561
  H      -9.352175     -6.628556     10.640668
  H      -7.168051     -4.037354      8.461148
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.335925901955
  N      -3.000548     -3.759683      2.307151
  C      -2.589545     -4.835074      1.390391
  C      -2.342152     -6.105748      2.176592
  N      -3.505734     -6.426486      3.055249
  C      -4.652586     -7.029024      2.327012
  C      -5.957867     -6.838522      3.097668
  N      -5.968950     -5.570007      3.826592
  Mo     -4.179377     -4.569764      3.827206
  N      -2.978409     -5.090251      5.324090
  C      -2.346161     -6.409217      5.264981
  C      -3.064738     -7.262882      4.217429
  H      -2.399843     -6.948108      6.228428
  H      -1.270151     -6.324581      5.014445
  H      -3.972926     -7.708633      4.646352
  H      -2.409641     -8.081323      3.869462
  H      -6.785105     -6.916663      2.364564
  H      -6.092596     -7.699818      3.784132
  H      -4.697698     -6.528235      1.351241
  H      -4.484825     -8.109143      2.146639
  H      -1.654130     -4.597324      0.845793
  H      -3.354704     -5.024175      0.610043
  H      -1.490013     -5.935473      2.850446
  H      -2.104581     -6.958052      1.515764
  C      -3.494663     -0.882486     -0.206152
  C      -3.155977     -2.301469      0.249785
  C      -3.772791     -2.707000      1.603209
  C      -5.258032     -3.201957      1.575288
  N      -6.293343     -2.285727      2.055632
  C      -6.547285     -1.073874      1.383782
  C      -7.007347     -1.073651      0.053372
  C      -7.323560      0.132901     -0.565938
  C      -7.214276      1.348623      0.114753
  C      -6.782653      1.347035      1.448938
  S      -6.638849      2.829749      2.410421
  C      -6.444057      0.141296      2.075434
  C      -9.350449     -6.135676      5.735714
  C      -8.180449     -6.482058      4.807505
  C      -7.173196     -5.341176      4.692593
  C      -7.765579     -3.934582      4.412665
  N      -7.619152     -3.137036      5.651523
  C      -7.822090     -1.761160      5.614375
  C      -8.611547     -1.106640      4.649635
  C      -8.839034      0.266453      4.760532
  C      -8.277245      1.022704      5.787714
  C      -7.451664      0.379205      6.727462
  S      -6.642937      1.263033      8.040224
  C      -7.222291     -0.992966      6.641173
  C      -1.033029     -5.328935      8.190726
  C      -1.290732     -4.301938      7.084524
  C      -2.715974     -4.208311      6.485656
  C      -3.810746     -4.293065      7.592804
  N      -5.119147     -4.511193      6.935836
  C      -5.898721     -5.519709      7.586689
  C      -5.609997     -6.888056      7.446113
  C      -6.349728     -7.829935      8.160449
  C      -7.384612     -7.434024      9.009576
  C      -7.683664     -6.070080      9.138464
  S      -9.023662     -5.464330     10.122129
  C      -6.931849     -5.118084      8.438242
  H      -2.978742     -0.645999     -1.148931
  H      -3.179703     -0.143617      0.546922
  H      -4.571203     -0.744145     -0.370383
  H      -2.062373     -2.382413      0.356357
  H      -3.459580     -3.022109     -0.527291
  H      -3.731746     -1.809202      2.248291
  H      -5.589145     -3.597496      0.601243
  H      -5.184708     -4.126248      2.219516
  H      -6.063426     -2.039201      3.023723
  H      -7.109627     -2.018290     -0.482815
  H      -7.669722      0.131609     -1.601845
  H      -7.471900      2.284901     -0.382602
  H      -6.993312      3.680380      1.418694
  H      -6.123867      0.134759      3.120307
  H      -9.986735     -7.018400      5.896807
  H      -9.980175     -5.341144      5.310458
  H      -8.999586     -5.788206      6.719871
  H      -8.572177     -6.750220      3.811563
  H      -7.672916     -7.376307      5.200461
  H      -6.742906     -5.205645      5.685090
  H      -8.782516     -3.886218      4.004589
  H      -7.071682     -3.527236      3.672201
  H      -6.690183     -3.326267      6.056830
  H      -9.043286     -1.670311      3.823543
  H      -9.462406      0.764578      4.014606
  H      -8.465646      2.094848      5.854304
  H      -7.245626      2.453436      7.812310
  H      -6.582243     -1.504779      7.370798
  H      -1.298121     -6.353196      7.892538
  H      -1.588273     -5.091662      9.108885
  H       0.036280     -5.330322      8.451021
  H      -1.046516     -3.302587      7.479803
  H      -0.593596     -4.473084      6.249036
  H      -2.786762     -3.189032      6.064301
  H      -3.590697     -5.126929      8.278179
  H      -3.821233     -3.360195      8.181848
  H      -4.723761     -4.878474      6.032728
  H      -4.803557     -7.200820      6.781351
  H      -6.121103     -8.892953      8.056032
  H      -7.957599     -8.178932      9.564250
  H      -9.376700     -6.658489     10.653445
  H      -7.158382     -4.054268      8.524008
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.347611297670
  N      -3.026717     -3.765174      2.323037
  C      -2.608528     -4.834206      1.404157
  C      -2.360645     -6.105575      2.189325
  N      -3.529452     -6.426627      3.061809
  C      -4.668049     -7.032173      2.323981
  C      -5.972705     -6.849560      3.095725
  N      -5.980018     -5.581929      3.825379
  Mo     -4.204510     -4.571509      3.829955
  N      -3.005115     -5.091362      5.328056
  C      -2.374989     -6.410717      5.271469
  C      -3.095093     -7.263892      4.225944
  H      -2.428406     -6.948591      6.235642
  H      -1.298448     -6.330131      5.021453
  H      -4.005836     -7.706608      4.652027
  H      -2.444114     -8.084776      3.875834
  H      -6.801636     -6.928034      2.365058
  H      -6.103112     -7.713400      3.779749
  H      -4.708184     -6.527019      1.350268
  H      -4.488821     -8.109663      2.139623
  H      -1.670853     -4.593103      0.864880
  H      -3.367544     -5.023316      0.617596
  H      -1.511317     -5.939003      2.867176
  H      -2.120606     -6.960104      1.532365
  C      -3.430475     -0.852150     -0.160365
  C      -3.122614     -2.280569      0.285220
  C      -3.777525     -2.698875      1.616218
  C      -5.269635     -3.172188      1.546905
  N      -6.298107     -2.251330      2.023558
  C      -6.550409     -1.048065      1.338493
  C      -6.978066     -1.061485     -0.002696
  C      -7.295897      0.137075     -0.636207
  C      -7.221022      1.358308      0.038462
  C      -6.821117      1.369848      1.382086
  S      -6.721755      2.859596      2.339725
  C      -6.479639      0.173454      2.023743
  C      -9.356885     -6.132493      5.740049
  C      -8.202606     -6.477952      4.793637
  C      -7.172242     -5.351359      4.697802
  C      -7.754372     -3.938435      4.443232
  N      -7.619843     -3.157817      5.684556
  C      -7.819843     -1.779929      5.647775
  C      -8.596731     -1.128388      4.670643
  C      -8.810184      0.248217      4.764019
  C      -8.248715      1.010505      5.786261
  C      -7.439593      0.368421      6.740463
  S      -6.630894      1.259121      8.049279
  C      -7.224400     -1.006941      6.671815
  C      -0.986109     -5.309825      8.137834
  C      -1.285434     -4.282907      7.042636
  C      -2.727097     -4.205174      6.482913
  C      -3.794295     -4.299276      7.615291
  N      -5.114506     -4.530682      6.984972
  C      -5.884870     -5.539361      7.643697
  C      -5.598213     -6.906502      7.491406
  C      -6.345989     -7.854559      8.188764
  C      -7.387240     -7.465493      9.032675
  C      -7.681984     -6.102298      9.175710
  S      -9.038083     -5.507079     10.146020
  C      -6.920568     -5.143815      8.494893
  H      -2.885625     -0.608844     -1.084841
  H      -3.126229     -0.127178      0.610372
  H      -4.499339     -0.695469     -0.353001
  H      -2.032965     -2.375991      0.417796
  H      -3.411065     -2.988811     -0.508812
  H      -3.747778     -1.812547      2.277855
  H      -5.591304     -3.547533      0.561077
  H      -5.235841     -4.116049      2.167525
  H      -6.095088     -2.016461      2.999355
  H      -7.056726     -2.008752     -0.537724
  H      -7.618070      0.125615     -1.679619
  H      -7.480882      2.287418     -0.470611
  H      -7.063058      3.699907      1.335097
  H      -6.182505      0.177170      3.075113
  H     -10.008799     -7.006395      5.885796
  H      -9.976677     -5.316493      5.342433
  H      -8.990588     -5.818295      6.729624
  H      -8.605025     -6.717954      3.794621
  H      -7.707177     -7.388808      5.163090
  H      -6.752238     -5.252526      5.701226
  H      -8.777440     -3.897992      4.045621
  H      -7.085181     -3.512907      3.686236
  H      -6.705604     -3.352138      6.119031
  H      -9.026338     -1.692493      3.844066
  H      -9.418944      0.745563      4.005783
  H      -8.423106      2.085723      5.836813
  H      -7.214743      2.453926      7.798425
  H      -6.591595     -1.515280      7.409063
  H      -1.249401     -6.335788      7.844411
  H      -1.518838     -5.083081      9.071913
  H       0.089367     -5.303011      8.370363
  H      -1.038777     -3.282260      7.433116
  H      -0.609194     -4.443529      6.188210
  H      -2.817911     -3.187952      6.060253
  H      -3.552458     -5.129217      8.298195
  H      -3.800403     -3.363780      8.199241
  H      -4.736514     -4.896575      6.077247
  H      -4.791242     -7.214856      6.825097
  H      -6.121980     -8.917127      8.072305
  H      -7.970580     -8.215111      9.569509
  H      -9.400245     -6.708216     10.654113
  H      -7.149997     -4.081217      8.587179
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.345355750188
  N      -3.016615     -3.741940      2.290862
  C      -2.582063     -4.837286      1.358631
  C      -2.320572     -6.122376      2.159168
  N      -3.507006     -6.450095      3.056867
  C      -4.659707     -7.081420      2.310340
  C      -5.976498     -6.892252      3.092491
  N      -5.987401     -5.595609      3.828280
  Mo     -4.202157     -4.551800      3.838258
  N      -2.994879     -5.078811      5.364333
  C      -2.350691     -6.425030      5.307506
  C      -3.063600     -7.294224      4.245931
  H      -2.409385     -6.963382      6.271224
  H      -1.272702     -6.339759      5.065030
  H      -3.974335     -7.738577      4.670872
  H      -2.408153     -8.114007      3.901525
  H      -6.806877     -6.978819      2.364433
  H      -6.102863     -7.750633      3.784218
  H      -4.704924     -6.583683      1.332813
  H      -4.475178     -8.159144      2.132666
  H      -1.646988     -4.593650      0.816003
  H      -3.342337     -5.034107      0.574936
  H      -1.469540     -5.947209      2.833090
  H      -2.077526     -6.978445      1.505259
  C      -3.445680     -0.822097     -0.215847
  C      -3.131109     -2.248920      0.230830
  C      -3.780453     -2.662791      1.565441
  C      -5.283246     -3.137408      1.497307
  N      -6.314398     -2.215768      1.971754
  C      -6.569812     -1.011544      1.292178
  C      -6.992134     -1.016917     -0.050877
  C      -7.312523      0.185278     -0.676515
  C      -7.245537      1.402019      0.008137
  C      -6.850762      1.404894      1.353675
  S      -6.761616      2.887443      2.323315
  C      -6.506537      0.204805      1.987162
  C      -9.368379     -6.149931      5.761605
  C      -8.216233     -6.497009      4.811930
  C      -7.188920     -5.368241      4.707013
  C      -7.769065     -3.955237      4.444282
  N      -7.626314     -3.172059      5.684179
  C      -7.813829     -1.793686      5.648376
  C      -8.586563     -1.131439      4.674692
  C      -8.784509      0.247384      4.772249
  C      -8.211383      1.000906      5.795428
  C      -7.406357      0.347446      6.746013
  S      -6.584151      1.225453      8.054770
  C      -7.206468     -1.030190      6.673097
  C      -0.977895     -5.332580      8.188265
  C      -1.270161     -4.290638      7.105306
  C      -2.710034     -4.199334      6.542941
  C      -3.786523     -4.302323      7.672590
  N      -5.112593     -4.519569      7.040676
  C      -5.891474     -5.531670      7.682989
  C      -5.615222     -6.899126      7.511248
  C      -6.373875     -7.851458      8.191034
  C      -7.416285     -7.465962      9.035645
  C      -7.700413     -6.102379      9.197083
  S      -9.056595     -5.509302     10.167054
  C      -6.927621     -5.140396      8.534918
  H      -2.906119     -0.578805     -1.143419
  H      -3.140052     -0.094823      0.552204
  H      -4.516879     -0.669759     -0.403437
  H      -2.040741     -2.342085      0.358867
  H      -3.421495     -2.959799     -0.560161
  H      -3.749605     -1.773973      2.223961
  H      -5.601946     -3.512226      0.510365
  H      -5.261228     -4.079910      2.111034
  H      -6.115996     -1.980886      2.948452
  H      -7.064591     -1.960588     -0.593084
  H      -7.630576      0.180262     -1.721299
  H      -7.507455      2.333941     -0.494775
  H      -7.102901      3.734491      1.324183
  H      -6.213164      0.201082      3.040086
  H     -10.017153     -7.025130      5.913631
  H      -9.991954     -5.337442      5.362568
  H      -8.999597     -5.829715      6.749718
  H      -8.620939     -6.743369      3.815461
  H      -7.717343     -7.404615      5.184941
  H      -6.767764     -5.264056      5.710441
  H      -8.792230     -3.912563      4.047088
  H      -7.098836     -3.535432      3.685259
  H      -6.712057     -3.373550      6.115848
  H      -9.024712     -1.689012      3.848074
  H      -9.390026      0.753326      4.017063
  H      -8.373813      2.077902      5.849278
  H      -7.155238      2.427548      7.808810
  H      -6.576371     -1.547987      7.407430
  H      -1.244892     -6.353706      7.881337
  H      -1.512015     -5.114967      9.123751
  H       0.097130     -5.333020      8.423170
  H      -1.020238     -3.296035      7.509013
  H      -0.592616     -4.443439      6.250361
  H      -2.794779     -3.175983      6.133828
  H      -3.550546     -5.142145      8.345496
  H      -3.788985     -3.373466      8.267804
  H      -4.738765     -4.879623      6.127493
  H      -4.807982     -7.203930      6.843642
  H      -6.158055     -8.914033      8.059681
  H      -8.008869     -8.218455      9.558265
  H      -9.432582     -6.714219     10.656070
  H      -7.149123     -4.077388      8.641382
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.356091047272
  N      -3.054677     -3.755113      2.316818
  C      -2.622706     -4.833158      1.394276
  C      -2.362276     -6.108285      2.188601
  N      -3.540479     -6.434544      3.068748
  C      -4.675740     -7.058259      2.320139
  C      -5.984546     -6.881072      3.097660
  N      -5.992313     -5.600205      3.827670
  Mo     -4.230063     -4.558054      3.839287
  N      -3.029284     -5.079365      5.357024
  C      -2.394002     -6.410938      5.299693
  C      -3.107474     -7.271507      4.247012
  H      -2.452061     -6.948133      6.263265
  H      -1.317184     -6.328568      5.055484
  H      -4.020699     -7.712613      4.668332
  H      -2.456192     -8.091951      3.898733
  H      -6.816400     -6.964244      2.372793
  H      -6.106384     -7.741692      3.785729
  H      -4.715578     -6.553257      1.346468
  H      -4.480439     -8.132012      2.137903
  H      -1.686160     -4.585840      0.857901
  H      -3.378068     -5.029276      0.606779
  H      -1.514941     -5.937502      2.867136
  H      -2.118604     -6.965510      1.537919
  C      -3.385251     -0.816492     -0.157063
  C      -3.101257     -2.251153      0.282401
  C      -3.790371     -2.673117      1.592740
  C      -5.292612     -3.121401      1.480073
  N      -6.314672     -2.194768      1.949857
  C      -6.563032     -0.998055      1.255265
  C      -6.945774     -1.017301     -0.099243
  C      -7.261997      0.175909     -0.743309
  C      -7.230860      1.398282     -0.068063
  C      -6.875446      1.415554      1.287761
  S      -6.833683      2.905664      2.249282
  C      -6.534195      0.225671      1.940642
  C      -9.359739     -6.142541      5.761991
  C      -8.223561     -6.484267      4.793709
  C      -7.174045     -5.370236      4.711810
  C      -7.744305     -3.951687      4.480681
  N      -7.616384     -3.183060      5.722988
  C      -7.808336     -1.804045      5.690044
  C      -8.571785     -1.150369      4.703557
  C      -8.766216      0.229743      4.782688
  C      -8.199868      0.993469      5.800940
  C      -7.407442      0.348222      6.766419
  S      -6.592946      1.239008      8.070957
  C      -7.211895     -1.030801      6.711525
  C      -0.942072     -5.311757      8.117005
  C      -1.276769     -4.273064      7.043684
  C      -2.731237     -4.199664      6.520763
  C      -3.775866     -4.311271      7.674412
  N      -5.109473     -4.544542      7.069269
  C      -5.876031     -5.557426      7.722417
  C      -5.597888     -6.922643      7.542188
  C      -6.359471     -7.881345      8.209276
  C      -7.406692     -7.503842      9.050320
  C      -7.691300     -6.142022      9.223644
  S      -9.060992     -5.562288     10.183849
  C      -6.914064     -5.173629      8.575357
  H      -2.816117     -0.569331     -1.065471
  H      -3.092237     -0.101364      0.626941
  H      -4.447592     -0.647517     -0.374003
  H      -2.015783     -2.358746      0.438179
  H      -3.375244     -2.951701     -0.523512
  H      -3.770853     -1.795960      2.266434
  H      -5.601041     -3.475507      0.481464
  H      -5.308230     -4.080062      2.070476
  H      -6.144071     -1.973371      2.933912
  H      -6.992965     -1.964411     -0.637778
  H      -7.550179      0.159155     -1.796345
  H      -7.490419      2.322365     -0.585868
  H      -7.154268      3.741930      1.235230
  H      -6.271395      0.234922      3.000835
  H     -10.023798     -7.008948      5.895824
  H      -9.972534     -5.308042      5.393678
  H      -8.975327     -5.859569      6.754350
  H      -8.638818     -6.698234      3.793924
  H      -7.736501     -7.408964      5.139121
  H      -6.760888     -5.306976      5.724119
  H      -8.773918     -3.919606      4.094876
  H      -7.099613     -3.510851      3.706585
  H      -6.717622     -3.389870      6.181500
  H      -9.002654     -1.712327      3.876244
  H      -9.360038      0.729340      4.014439
  H      -8.356120      2.071842      5.838360
  H      -7.152900      2.440726      7.802488
  H      -6.586357     -1.539089      7.454265
  H      -1.206282     -6.335409      7.817329
  H      -1.453334     -5.102371      9.066988
  H       0.138450     -5.301535      8.323316
  H      -1.025456     -3.276066      7.440375
  H      -0.621217     -4.416521      6.170394
  H      -2.836967     -3.180087      6.108217
  H      -3.516482     -5.145598      8.345614
  H      -3.774890     -3.379067      8.262773
  H      -4.751552     -4.902405      6.155287
  H      -4.790448     -7.221461      6.872067
  H      -6.144674     -8.942592      8.068059
  H      -8.004817     -8.261235      9.558793
  H      -9.439803     -6.773171     10.653739
  H      -7.141008     -4.112144      8.686132
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.362676193959
  N      -3.088168     -3.769923      2.338290
  C      -2.650803     -4.833444      1.425533
  C      -2.388368     -6.098455      2.217737
  N      -3.560681     -6.423956      3.083329
  C      -4.681777     -7.043616      2.332497
  C      -5.986135     -6.877133      3.106192
  N      -5.993726     -5.606463      3.828570
  Mo     -4.251127     -4.567209      3.841356
  N      -3.058358     -5.078771      5.354942
  C      -2.426852     -6.397876      5.300380
  C      -3.137979     -7.254419      4.254379
  H      -2.485531     -6.933618      6.265367
  H      -1.348993     -6.317239      5.057704
  H      -4.054066     -7.691752      4.673612
  H      -2.489062     -8.077999      3.907567
  H      -6.819729     -6.959999      2.383247
  H      -6.104089     -7.739842      3.793070
  H      -4.721013     -6.532290      1.362027
  H      -4.477463     -8.115165      2.145467
  H      -1.713283     -4.579202      0.893262
  H      -3.401174     -5.034402      0.633851
  H      -1.543037     -5.926788      2.898602
  H      -2.141515     -6.956914      1.569076
  C      -3.356853     -0.801962     -0.091496
  C      -3.081133     -2.243092      0.331388
  C      -3.800371     -2.684237      1.618706
  C      -5.298123     -3.114711      1.461235
  N      -6.313776     -2.182490      1.927850
  C      -6.564633     -0.995319      1.220479
  C      -6.917176     -1.028759     -0.142140
  C      -7.237103      0.154735     -0.802068
  C      -7.238847      1.382696     -0.136565
  C      -6.909520      1.414993      1.225591
  S      -6.906584      2.912518      2.176453
  C      -6.563365      0.235650      1.894582
  C      -9.362483     -6.133253      5.752540
  C      -8.238437     -6.466504      4.768239
  C      -7.162887     -5.371938      4.717808
  C      -7.716260     -3.946109      4.510055
  N      -7.602954     -3.188418      5.756764
  C      -7.788054     -1.809208      5.725886
  C      -8.535836     -1.156771      4.725984
  C      -8.717321      0.225887      4.789328
  C      -8.156324      0.993374      5.807938
  C      -7.385539      0.348464      6.790899
  S      -6.581474      1.241797      8.099478
  C      -7.202699     -1.033115      6.750530
  C      -0.898520     -5.277947      8.052228
  C      -1.282179     -4.242809      6.991912
  C      -2.750210     -4.196981      6.505048
  C      -3.764528     -4.327229      7.681459
  N      -5.104946     -4.572084      7.098847
  C      -5.866340     -5.585344      7.756052
  C      -5.597857     -6.950427      7.559821
  C      -6.372052     -7.912040      8.208163
  C      -7.421432     -7.536980      9.047579
  C      -7.694965     -6.175148      9.239788
  S      -9.069005     -5.599737     10.196308
  C      -6.905004     -5.204625      8.609805
  H      -2.767617     -0.539456     -0.982627
  H      -3.082037     -0.099315      0.710198
  H      -4.414808     -0.630734     -0.329618
  H      -1.999205     -2.353808      0.508463
  H      -3.335936     -2.931675     -0.490999
  H      -3.796946     -1.817690      2.306539
  H      -5.591221     -3.444882      0.449754
  H      -5.347863     -4.085689      2.031911
  H      -6.164663     -1.968190      2.916408
  H      -6.941009     -1.979687     -0.675099
  H      -7.503871      0.125155     -1.860486
  H      -7.501952      2.298634     -0.666848
  H      -7.219454      3.737660      1.151130
  H      -6.314506      0.260327      2.957498
  H     -10.044644     -6.989194      5.860666
  H      -9.959582     -5.273743      5.417498
  H      -8.966531     -5.893415      6.751535
  H      -8.660203     -6.642194      3.763714
  H      -7.768066     -7.410041      5.084252
  H      -6.762594     -5.348159      5.739146
  H      -8.748921     -3.919531      4.128909
  H      -7.084709     -3.492954      3.729952
  H      -6.724919     -3.413984      6.246090
  H      -8.961202     -1.720097      3.896757
  H      -9.294535      0.724394      4.007765
  H      -8.300119      2.073921      5.832180
  H      -7.119167      2.448241      7.808571
  H      -6.590447     -1.538000      7.505080
  H      -1.149786     -6.305851      7.755908
  H      -1.390143     -5.082608      9.015551
  H       0.186425     -5.246611      8.231258
  H      -1.039701     -3.242410      7.385727
  H      -0.646153     -4.369238      6.101570
  H      -2.884170     -3.179966      6.094026
  H      -3.481583     -5.158588      8.347232
  H      -3.760641     -3.395266      8.269476
  H      -4.761681     -4.930008      6.180901
  H      -4.791431     -7.246600      6.887234
  H      -6.166700     -8.973102      8.052188
  H      -8.031457     -8.296382      9.538686
  H      -9.461684     -6.814795     10.642943
  H      -7.126609     -4.143057      8.730990
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.367257926082
  N      -3.107380     -3.783283      2.354594
  C      -2.660320     -4.840347      1.445782
  C      -2.397175     -6.100872      2.241933
  N      -3.573933     -6.423989      3.097269
  C      -4.688514     -7.039968      2.338028
  C      -5.993699     -6.878470      3.109654
  N      -6.000640     -5.608078      3.827450
  Mo     -4.266256     -4.574645      3.843895
  N      -3.083161     -5.078749      5.361607
  C      -2.454483     -6.396363      5.314754
  C      -3.165723     -7.252481      4.271070
  H      -2.518382     -6.928859      6.282061
  H      -1.374321     -6.321754      5.077404
  H      -4.087197     -7.680581      4.688249
  H      -2.522199     -8.083798      3.931247
  H      -6.827411     -6.961678      2.386621
  H      -6.111270     -7.742376      3.796225
  H      -4.726506     -6.522785      1.370594
  H      -4.480224     -8.110282      2.145548
  H      -1.721610     -4.580617      0.917211
  H      -3.405082     -5.046578      0.649036
  H      -1.554116     -5.927828      2.925209
  H      -2.146587     -6.960925      1.596040
  C      -3.319830     -0.781667     -0.032008
  C      -3.051067     -2.228410      0.375961
  C      -3.800367     -2.689937      1.639800
  C      -5.295207     -3.109507      1.440901
  N      -6.307197     -2.171886      1.903863
  C      -6.573863     -0.997951      1.183529
  C      -6.907619     -1.048188     -0.183677
  C      -7.243877      0.123032     -0.857081
  C      -7.279947      1.356160     -0.202188
  C      -6.965260      1.405870      1.162892
  S      -7.001277      2.910712      2.101342
  C      -6.601787      0.239678      1.845457
  C      -9.382849     -6.110718      5.729325
  C      -8.268967     -6.436025      4.731372
  C      -7.163571     -5.367691      4.720508
  C      -7.694022     -3.932249      4.533399
  N      -7.592169     -3.186707      5.785507
  C      -7.764808     -1.806956      5.760089
  C      -8.495947     -1.148560      4.750762
  C      -8.658428      0.236763      4.804670
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  C      -7.186390     -1.034230      6.790724
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  C      -7.696849     -6.212870      9.252904
  S      -9.077033     -5.642676     10.203188
  C      -6.894399     -5.239535      8.643122
  H      -2.709764     -0.504512     -0.904344
  H      -3.065979     -0.090827      0.786552
  H      -4.372110     -0.609571     -0.293189
  H      -1.973256     -2.340691      0.575779
  H      -3.284388     -2.905539     -0.462219
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  H      -6.906854     -2.003008     -0.709726
  H      -7.497777      0.078686     -1.918049
  H      -7.556404      2.261868     -0.742887
  H      -7.319291      3.722059      1.066683
  H      -6.356729      0.281756      2.908699
  H     -10.088027     -6.951216      5.804988
  H      -9.956937     -5.222586      5.430755
  H      -8.979107     -5.921642      6.736191
  H      -8.693824     -6.565780      3.721263
  H      -7.822125     -7.401084      5.014485
  H      -6.779803     -5.385099      5.749818
  H      -8.728247     -3.905252      4.154034
  H      -7.068504     -3.470060      3.752217
  H      -6.738178     -3.438352      6.303542
  H      -8.919926     -1.708993      3.918973
  H      -9.218347      0.739285      4.013309
  H      -8.224768      2.084262      5.841854
  H      -7.061989      2.451722      7.829741
  H      -6.589875     -1.541222      7.555110
  H      -1.085130     -6.267357      7.703391
  H      -1.326699     -5.056303      8.973868
  H       0.235382     -5.177808      8.153190
  H      -1.057048     -3.200686      7.346404
  H      -0.667277     -4.311045      6.047720
  H      -2.929479     -3.176584      6.092128
  H      -3.447452     -5.175605      8.351593
  H      -3.747148     -3.415801      8.287048
  H      -4.769234     -4.956940      6.205144
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  H      -6.181579     -9.005027      8.034699
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  H      -9.484274     -6.861821     10.624720
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101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.371252406110
  N      -3.122174     -3.794312      2.362320
  C      -2.662573     -4.847437      1.456406
  C      -2.397178     -6.104448      2.258936
  N      -3.578382     -6.426253      3.108784
  C      -4.689288     -7.043357      2.344096
  C      -5.996036     -6.885715      3.114933
  N      -6.005957     -5.610583      3.824770
  Mo     -4.277241     -4.580095      3.844634
  N      -3.104109     -5.076403      5.369504
  C      -2.472978     -6.393211      5.330593
  C      -3.180734     -7.252099      4.287332
  H      -2.542374     -6.922144      6.300151
  H      -1.391022     -6.320377      5.100757
  H      -4.106576     -7.672051      4.702832
  H      -2.540579     -8.089797      3.956578
  H      -6.829755     -6.973747      2.392892
  H      -6.110773     -7.747665      3.804792
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  H      -4.477433     -8.112588      2.148801
  H      -1.723840     -4.580809      0.931358
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  H      -1.556193     -5.927375      2.943344
  H      -2.142761     -6.965675      1.615956
  C      -3.306044     -0.761264      0.015515
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  C      -3.800463     -2.694000      1.652341
  C      -5.290607     -3.105834      1.414899
  N      -6.300023     -2.162191      1.871989
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  C      -7.243533      0.099226     -0.914376
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  C      -7.309593      0.352579      6.856445
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  C      -7.458119     -7.601113      9.034102
  C      -7.708646     -6.240364      9.263619
  S      -9.089253     -5.669099     10.211602
  C      -6.891017     -5.268047      8.672454
  H      -2.682035     -0.465669     -0.840645
  H      -3.076378     -0.079330      0.848468
  H      -4.355454     -0.598205     -0.264233
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  H      -3.240538     -2.878729     -0.441943
  H      -3.831596     -1.845342      2.361915
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  H      -6.180117     -1.948171      2.863215
  H      -6.864803     -2.018254     -0.754288
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  H      -7.605049      2.231422     -0.813471
  H      -7.420311      3.704156      0.993593
  H      -6.403965      0.295182      2.860104
  H     -10.125084     -6.916555      5.755022
  H      -9.945841     -5.176808      5.459826
  H      -8.981806     -5.962389      6.725593
  H      -8.726413     -6.483615      3.682810
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  H      -6.789843     -5.425010      5.758610
  H      -8.704676     -3.891310      4.183888
  H      -7.046889     -3.452884      3.776843
  H      -6.735275     -3.460747      6.352346
  H      -8.877952     -1.700288      3.948704
  H      -9.152174      0.750424      4.031706
  H      -8.156660      2.092552      5.862370
  H      -7.005646      2.454674      7.857879
  H      -6.573357     -1.541245      7.602339
  H      -1.028364     -6.233394      7.650812
  H      -1.276273     -5.040101      8.936939
  H       0.273242     -5.115179      8.086228
  H      -1.081231     -3.163386      7.323478
  H      -0.690841     -4.251812      6.006209
  H      -2.975892     -3.173282      6.101569
  H      -3.420078     -5.201862      8.354416
  H      -3.736326     -3.445682      8.313249
  H      -4.779077     -4.983837      6.229953
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  H      -8.093393     -8.362410      9.488785
  H      -9.514484     -6.889705     10.610645
  H      -7.098823     -4.206240      8.815604
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.374913274360
  N      -3.131824     -3.805083      2.363502
  C      -2.660203     -4.857273      1.461024
  C      -2.392854     -6.111054      2.271962
  N      -3.577928     -6.430398      3.119987
  C      -4.687846     -7.050727      2.352963
  C      -5.996768     -6.893316      3.122724
  N      -6.011147     -5.609871      3.820634
  Mo     -4.283777     -4.582982      3.845147
  N      -3.121779     -5.072088      5.379952
  C      -2.486117     -6.389045      5.348657
  C      -3.188350     -7.252617      4.304745
  H      -2.561321     -6.914107      6.320238
  H      -1.402792     -6.315344      5.126977
  H      -4.118093     -7.664834      4.718906
  H      -2.550536     -8.095877      3.984066
  H      -6.829772     -6.988696      2.401328
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  H      -4.731675     -6.529265      1.388445
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  H      -1.553710     -5.928706      2.956960
  H      -2.135739     -6.974068      1.632646
  C      -3.281797     -0.746921      0.048064
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  C      -3.796826     -2.697940      1.656272
  C      -5.283404     -3.101456      1.383110
  N      -6.292567     -2.152040      1.831855
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  H      -2.641800     -0.438152     -0.791438
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  H      -4.326313     -0.589888     -0.252783
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  H      -7.541596      3.680009      0.916260
  H      -6.449184      0.307355      2.801436
  H     -10.173892     -6.863520      5.688126
  H      -9.937739     -5.118614      5.472708
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  H      -8.757801     -6.388867      3.635554
  H      -7.936612     -7.375055      4.854082
  H      -6.807092     -5.456107      5.760234
  H      -8.676817     -3.864430      4.197989
  H      -7.014420     -3.433551      3.796862
  H      -6.732374     -3.482652      6.391980
  H      -8.818745     -1.670300      3.972010
  H      -9.065325      0.782661      4.063072
  H      -8.076572      2.104705      5.913356
  H      -6.948762      2.442427      7.926303
  H      -6.561382     -1.554745      7.657649
  H      -0.978186     -6.198436      7.609624
  H      -1.237385     -5.023716      8.910938
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  H      -1.109901     -3.127270      7.315297
  H      -0.714687     -4.192505      5.979779
  H      -3.022357     -3.169946      6.120175
  H      -3.395884     -5.231062      8.358780
  H      -3.728221     -3.479027      8.346617
  H      -4.788397     -5.010725      6.257598
  H      -4.788612     -7.328965      6.948864
  H      -6.232556     -9.061649      8.015847
  H      -8.123522     -8.393489      9.471882
  H      -9.548354     -6.922759     10.591151
  H      -7.094051     -4.237814      8.849719
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.378288117646
  N      -3.142111     -3.812679      2.357987
  C      -2.658780     -4.864936      1.460279
  C      -2.386455     -6.114288      2.280273
  N      -3.572153     -6.432826      3.129703
  C      -4.681627     -7.059762      2.364621
  C      -5.991438     -6.903003      3.135172
  N      -6.012937     -5.609743      3.817184
  Mo     -4.287409     -4.583393      3.844925
  N      -3.136051     -5.064163      5.390368
  C      -2.492158     -6.379360      5.364682
  C      -3.185946     -7.249492      4.320117
  H      -2.571056     -6.901453      6.337755
  H      -1.408152     -6.299905      5.150076
  H      -4.117890     -7.657227      4.733585
  H      -2.547706     -8.095638      4.008680
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  H      -6.098780     -7.752064      3.842379
  H      -4.731503     -6.539431      1.399765
  H      -4.465366     -8.128265      2.171869
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  H      -3.389890     -5.093500      0.656589
  H      -1.548674     -5.924141      2.964725
  H      -2.126465     -6.979250      1.645071
  C      -3.280088     -0.734222      0.066158
  C      -2.987980     -2.184975      0.446424
  C      -3.797539     -2.700176      1.652059
  C      -5.279133     -3.096815      1.345839
  N      -6.289188     -2.142440      1.783339
  C      -6.614636     -1.011580      1.033185
  C      -6.893120     -1.094604     -0.346266
  C      -7.284750      0.044655     -1.044483
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  C      -7.608023     -3.888371      4.594511
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  N      -5.092468     -4.683948      7.223203
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  H      -2.630413     -0.410423     -0.760070
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  H      -8.964588      0.816288      4.108761
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  H       0.322541     -4.991664      8.000918
  H      -1.142797     -3.093489      7.320436
  H      -0.739893     -4.131308      5.964741
  H      -3.069909     -3.166241      6.146895
  H      -3.377404     -5.267268      8.360238
  H      -3.723549     -3.519891      8.385902
  H      -4.800315     -5.036709      6.285119
  H      -4.802085     -7.358676      6.969177
  H      -6.272706     -9.086454      8.005933
  H      -8.170957     -8.413574      9.450324
  H      -9.590038     -6.939399     10.573218
  H      -7.092229     -4.262814      8.880168
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.381438481852
  N      -3.156089     -3.818872      2.351227
  C      -2.663347     -4.872335      1.459330
  C      -2.384782     -6.116436      2.288360
  N      -3.568838     -6.434032      3.141496
  C      -4.678975     -7.068154      2.381293
  C      -5.989137     -6.909901      3.152387
  N      -6.017621     -5.605956      3.814994
  Mo     -4.292208     -4.581634      3.847369
  N      -3.151904     -5.054049      5.404064
  C      -2.498433     -6.366538      5.382327
  C      -3.183149     -7.243832      4.337438
  H      -2.579403     -6.886685      6.356377
  H      -1.414206     -6.279245      5.172968
  H      -4.116118     -7.649223      4.750871
  H      -2.543143     -8.091354      4.034006
  H      -6.821932     -7.030653      2.435256
  H      -6.092340     -7.749172      3.872278
  H      -4.734693     -6.550667      1.415100
  H      -4.460775     -8.136809      2.192521
  H      -1.727260     -4.588391      0.940778
  H      -3.391974     -5.110292      0.656136
  H      -1.547596     -5.917812      2.971219
  H      -2.122640     -6.983933      1.657713
  C      -3.274192     -0.727696      0.073802
  C      -2.975205     -2.176994      0.454613
  C      -3.802119     -2.701786      1.644287
  C      -5.279609     -3.090231      1.306870
  N      -6.291070     -2.130809      1.731303
  C      -6.634951     -1.015639      0.969512
  C      -6.898626     -1.111127     -0.412348
  C      -7.307635      0.016337     -1.120039
  C      -7.483631      1.252020     -0.492688
  C      -7.224201      1.350144      0.881799
  S      -7.417573      2.862978      1.787594
  C      -6.786744      0.232516      1.599358
  C      -9.453386     -6.001604      5.626481
  C      -8.379480     -6.283394      4.572056
  C      -7.168348     -5.347175      4.719986
  C      -7.574733     -3.865544      4.607467
  N      -7.469770     -3.161706      5.880123
  C      -7.583880     -1.785035      5.906118
  C      -8.235621     -1.065529      4.879619
  C      -8.342928      0.323093      4.962159
  C      -7.813828      1.036296      6.036908
  C      -7.164864      0.324985      7.060657
  S      -6.435913      1.135990      8.461504
  C      -7.053204     -1.064244      6.998389
  C      -0.748647     -5.084735      7.876554
  C      -1.338886     -4.058175      6.905093
  C      -2.835917     -4.167463      6.537307
  C      -3.738702     -4.449271      7.775340
  N      -5.097158     -4.717918      7.257403
  C      -5.849946     -5.738621      7.911026
  C      -5.616360     -7.101057      7.658457
  C      -6.452003     -8.067186      8.218730
  C      -7.526574     -7.698948      9.028313
  C      -7.760890     -6.340355      9.288431
  S      -9.159157     -5.770045     10.208636
  C      -6.908687     -5.368804      8.746584
  H      -2.613179     -0.394556     -0.739565
  H      -3.116248     -0.058073      0.932974
  H      -4.311445     -0.593830     -0.262637
  H      -1.911866     -2.265449      0.730682
  H      -3.126095     -2.830874     -0.420730
  H      -3.870496     -1.871197      2.372676
  H      -5.466843     -3.307103      0.243865
  H      -5.460706     -4.069539      1.820717
  H      -6.205920     -1.898207      2.721464
  H      -6.794692     -2.068282     -0.924126
  H      -7.509901     -0.070750     -2.189611
  H      -7.817807      2.120620     -1.060971
  H      -7.767394      3.628615      0.728416
  H      -6.557493      0.326785      2.662652
  H     -10.258204     -6.748509      5.565518
  H      -9.910729     -5.009792      5.499970
  H      -9.033279     -6.041078      6.644858
  H      -8.802917     -6.199500      3.556215
  H      -8.047258     -7.325457      4.695250
  H      -6.835254     -5.508029      5.759701
  H      -8.605118     -3.786872      4.221820
  H      -6.922488     -3.400739      3.844839
  H      -6.707999     -3.527250      6.467997
  H      -8.642477     -1.587987      4.014912
  H      -8.838966      0.867238      4.155290
  H      -7.896196      2.122840      6.077376
  H      -6.847069      2.384643      8.143220
  H      -6.542786     -1.609756      7.795510
  H      -0.894202     -6.121389      7.544855
  H      -1.186767     -4.992843      8.880433
  H       0.334445     -4.921129      7.977326
  H      -1.185501     -3.054803      7.334860
  H      -0.771314     -4.064094      5.960214
  H      -3.124707     -3.162461      6.179355
  H      -3.361434     -5.304764      8.362502
  H      -3.727209     -3.563767      8.430682
  H      -4.813950     -5.065101      6.315453
  H      -4.795110     -7.391638      7.001401
  H      -6.276409     -9.124882      8.012224
  H      -8.190584     -8.460671      9.439539
  H      -9.622345     -6.992947     10.555462
  H      -7.102850     -4.306898      8.909060
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.384422624476
  N      -3.172882     -3.824045      2.339404
  C      -2.671009     -4.879285      1.455196
  C      -2.383247     -6.116138      2.293880
  N      -3.563275     -6.434015      3.152204
  C      -4.673427     -7.077499      2.399090
  C      -5.983036     -6.917695      3.171176
  N      -6.019175     -5.602986      3.811437
  Mo     -4.295708     -4.579218      3.847605
  N      -3.165564     -5.041067      5.415386
  C      -2.499809     -6.348564      5.396741
  C      -3.174636     -7.234876      4.353300
  H      -2.579067     -6.867098      6.371823
  H      -1.416142     -6.250653      5.189901
  H      -4.106759     -7.641392      4.767764
  H      -2.530466     -8.081544      4.056736
  H      -6.815904     -7.054841      2.457167
  H      -6.081049     -7.745445      3.905657
  H      -4.735499     -6.564885      1.430523
  H      -4.452102     -8.146349      2.215862
  H      -1.736549     -4.590709      0.936591
  H      -3.397267     -5.128880      0.653384
  H      -1.546257     -5.906985      2.973976
  H      -2.118042     -6.986637      1.668780
  C      -3.276964     -0.726163      0.068395
  C      -2.968453     -2.172011      0.454273
  C      -3.810932     -2.704249      1.629371
  C      -5.283421     -3.085958      1.262190
  N      -6.297323     -2.123246      1.673018
  C      -6.655531     -1.022047      0.900163
  C      -6.897291     -1.126758     -0.485138
  C      -7.319291     -0.009680     -1.201972
  C      -7.529115      1.224314     -0.582236
  C      -7.289896      1.332010      0.795330
  S      -7.522588      2.844755      1.692414
  C      -6.840569      0.226003      1.522627
  C      -9.468687     -5.964834      5.593500
  C      -8.400905     -6.237699      4.530437
  C      -7.168087     -5.338497      4.715352
  C      -7.534843     -3.844249      4.624533
  N      -7.429191     -3.160181      5.905468
  C      -7.523805     -1.783536      5.953704
  C      -8.135297     -1.035344      4.922189
  C      -8.228916      0.352644      5.029406
  C      -7.724919      1.038086      6.133803
  C      -7.116676      0.298442      7.162319
  S      -6.425847      1.071963      8.603349
  C      -7.019421     -1.090373      7.076021
  C      -0.740046     -5.040180      7.863278
  C      -1.362801     -4.016131      6.909555
  C      -2.859714     -4.157721      6.554067
  C      -3.744214     -4.476752      7.795948
  N      -5.104614     -4.747174      7.285039
  C      -5.859262     -5.768580      7.935231
  C      -5.625174     -7.130242      7.680769
  C      -6.467668     -8.096949      8.229886
  C      -7.550053     -7.729542      9.029134
  C      -7.784831     -6.371415      9.291342
  S      -9.190725     -5.801672     10.200378
  C      -6.925468     -5.399657      8.761442
  H      -2.606398     -0.385122     -0.733714
  H      -3.142230     -0.054523      0.929967
  H      -4.309812     -0.604695     -0.286053
  H      -1.909011     -2.251017      0.747613
  H      -3.100507     -2.826864     -0.423347
  H      -3.889214     -1.878186      2.362043
  H      -5.448217     -3.288294      0.192878
  H      -5.480728     -4.062605      1.769871
  H      -6.224268     -1.883486      2.662317
  H      -6.767700     -2.082570     -0.993576
  H      -7.504464     -0.104826     -2.273955
  H      -7.872821      2.084026     -1.158176
  H      -7.875512      3.599258      0.626402
  H      -6.623899      0.328351      2.588098
  H     -10.296595     -6.682829      5.503111
  H      -9.893848     -4.954675      5.505643
  H      -9.051703     -6.056685      6.610140
  H      -8.818497     -6.103268      3.517453
  H      -8.097417     -7.292154      4.614776
  H      -6.849530     -5.530910      5.755426
  H      -8.558763     -3.734478      4.228878
  H      -6.861093     -3.385342      3.874396
  H      -6.694562     -3.554570      6.508948
  H      -8.525315     -1.536067      4.036944
  H      -8.697119      0.917959      4.220320
  H      -7.796978      2.124339      6.194441
  H      -6.807436      2.332474      8.295256
  H      -6.546224     -1.657364      7.880625
  H      -0.862059     -6.075687      7.519024
  H      -1.173564     -4.971832      8.871045
  H       0.339190     -4.850506      7.959282
  H      -1.230598     -3.015204      7.351918
  H      -0.804282     -3.995730      5.959469
  H      -3.179371     -3.157281      6.209776
  H      -3.349663     -5.341276      8.358426
  H      -3.733279     -3.607570      8.472566
  H      -4.829570     -5.090297      6.340893
  H      -4.797012     -7.420609      7.032228
  H      -6.291142     -9.154249      8.022300
  H      -8.219608     -8.491494      9.430787
  H      -9.660639     -7.025048     10.536200
  H      -7.118893     -4.337856      8.925750
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.387259734017
  N      -3.192388     -3.830388      2.326789
  C      -2.682978     -4.888504      1.451380
  C      -2.385534     -6.117180      2.300030
  N      -3.560440     -6.434660      3.164812
  C      -4.671555     -7.087127      2.420398
  C      -5.980452     -6.922667      3.192671
  N      -6.022256     -5.596683      3.807789
  Mo     -4.299580     -4.577190      3.848745
  N      -3.179642     -5.027971      5.427775
  C      -2.501245     -6.329687      5.411566
  C      -3.167111     -7.225651      4.370959
  H      -2.576386     -6.846697      6.387698
  H      -1.418621     -6.221027      5.204838
  H      -4.097237     -7.635110      4.787353
  H      -2.517968     -8.070532      4.080263
  H      -6.813049     -7.076563      2.481755
  H      -6.075211     -7.736946      3.943147
  H      -4.738848     -6.581166      1.448525
  H      -4.448196     -8.156637      2.244134
  H      -1.750034     -4.597053      0.931694
  H      -3.407122     -5.150282      0.651498
  H      -1.548024     -5.897361      2.976284
  H      -2.117637     -6.991266      1.681093
  C      -3.278159     -0.730290      0.056635
  C      -2.962644     -2.172124      0.451006
  C      -3.821656     -2.708563      1.611668
  C      -5.288895     -3.083520      1.215346
  N      -6.305856     -2.118455      1.611647
  C      -6.676487     -1.030476      0.827891
  C      -6.892637     -1.143002     -0.561012
  C      -7.327113     -0.036427     -1.286996
  C      -7.573766      1.194068     -0.674442
  C      -7.359491      1.309627      0.706737
  S      -7.637054      2.819893      1.595639
  C      -6.899180      0.215245      1.443879
  C      -9.490354     -5.909557      5.551506
  C      -8.425166     -6.179954      4.485472
  C      -7.170281     -5.321476      4.707074
  C      -7.491893     -3.814469      4.638154
  N      -7.388040     -3.151853      5.927793
  C      -7.462589     -1.775445      6.000544
  C      -8.029544     -0.995275      4.966734
  C      -8.108024      0.391289      5.103020
  C      -7.631376      1.044685      6.238347
  C      -7.067365      0.273316      7.268635
  S      -6.416832      1.003926      8.750567
  C      -6.986396     -1.114177      7.154136
  C      -0.737585     -4.989061      7.858354
  C      -1.391713     -3.971116      6.919140
  C      -2.886799     -4.147343      6.572318
  C      -3.753347     -4.503964      7.815918
  N      -5.114849     -4.779841      7.311481
  C      -5.866067     -5.805568      7.959627
  C      -5.621320     -7.165455      7.707080
  C      -6.463782     -8.137403      8.247155
  C      -7.557247     -7.776545      9.034152
  C      -7.802634     -6.419992      9.294483
  S      -9.221892     -5.858677     10.188593
  C      -6.942827     -5.443020      8.774897
  H      -2.597410     -0.384047     -0.734558
  H      -3.165670     -0.054885      0.918500
  H      -4.305783     -0.620083     -0.316458
  H      -1.907584     -2.242000      0.761871
  H      -3.076299     -2.829914     -0.426974
  H      -3.909328     -1.886321      2.347666
  H      -5.430773     -3.275834      0.141179
  H      -5.500287     -4.057131      1.717857
  H      -6.244953     -1.872128      2.599862
  H      -6.734652     -2.096101     -1.066360
  H      -7.492154     -0.137915     -2.361683
  H      -7.926332      2.044883     -1.258072
  H      -7.991658      3.563583      0.522743
  H      -6.700179      0.323038      2.512526
  H     -10.341942     -6.594969      5.433122
  H      -9.879402     -4.882674      5.496374
  H      -9.081908     -6.049680      6.566006
  H      -8.831916     -5.998650      3.475292
  H      -8.151865     -7.244664      4.535118
  H      -6.869804     -5.543596      5.747498
  H      -8.505821     -3.667396      4.228621
  H      -6.791054     -3.365287      3.903461
  H      -6.680279     -3.572870      6.545402
  H      -8.402156     -1.470137      4.059860
  H      -8.545845      0.980683      4.293987
  H      -7.692019      2.130006      6.322315
  H      -6.766964      2.277047      8.457454
  H      -6.553084     -1.705693      7.963276
  H      -0.833953     -6.023516      7.503208
  H      -1.168145     -4.943185      8.868706
  H       0.336677     -4.772213      7.952358
  H      -1.282558     -2.972390      7.372661
  H      -0.840433     -3.925690      5.965713
  H      -3.236935     -3.153163      6.239814
  H      -3.340408     -5.376455      8.352623
  H      -3.745413     -3.651699      8.513463
  H      -4.845888     -5.116979      6.364442
  H      -4.783848     -7.451179      7.068337
  H      -6.278690     -9.193570      8.041418
  H      -8.227007     -8.542486      9.427729
  H      -9.689900     -7.085109     10.515658
  H      -7.143764     -4.382471      8.938169
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.389932272697
  N      -3.213425     -3.837516      2.312698
  C      -2.696137     -4.898648      1.446960
  C      -2.387393     -6.117743      2.306104
  N      -3.556134     -6.435690      3.178179
  C      -4.667723     -7.098721      2.443632
  C      -5.975493     -6.929098      3.216107
  N      -6.023012     -5.591552      3.803444
  Mo     -4.302453     -4.576419      3.848925
  N      -3.191657     -5.014326      5.438934
  C      -2.498895     -6.308658      5.425127
  C      -3.155685     -7.215749      4.388967
  H      -2.566899     -6.823778      6.402737
  H      -1.417903     -6.188159      5.216212
  H      -4.082276     -7.630938      4.807971
  H      -2.499742     -8.057190      4.103419
  H      -6.808044     -7.101805      2.509547
  H      -6.065705     -7.728055      3.983980
  H      -4.740411     -6.601469      1.467529
  H      -4.441531     -8.168953      2.275941
  H      -1.764992     -4.604524      0.925414
  H      -3.417787     -5.173923      0.649257
  H      -1.549143     -5.886001      2.977601
  H      -2.115778     -6.995539      1.693968
  C      -3.281149     -0.737801      0.040589
  C      -2.958522     -2.174948      0.445543
  C      -3.834206     -2.714889      1.591514
  C      -5.295312     -3.084859      1.166990
  N      -6.316095     -2.119344      1.550495
  C      -6.699063     -1.042137      0.759576
  C      -6.887671     -1.156991     -0.633138
  C      -7.336269     -0.059406     -1.364537
  C      -7.623185      1.163613     -0.754916
  C      -7.436292      1.281419      0.630231
  S      -7.764120      2.783448      1.516240
  C      -6.963637      0.197024      1.373520
  C      -9.512201     -5.847170      5.504137
  C      -8.447250     -6.116738      4.437786
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  C      -7.977106      0.423746      5.176817
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  C      -7.015221      0.244456      7.374086
  S      -6.407842      0.933612      8.893912
  C      -6.952755     -1.141355      7.233832
  C      -0.739623     -4.935437      7.858003
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  N      -5.126946     -4.808962      7.331097
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  C      -6.462939     -8.172457      8.262512
  C      -7.568009     -7.816483      9.035434
  C      -7.824619     -6.461002      9.289869
  S      -9.256793     -5.906309     10.168057
  C      -6.964840     -5.479744      8.778406
  H      -2.590074     -0.387039     -0.739617
  H      -3.191187     -0.057709      0.901466
  H      -4.302923     -0.639354     -0.351612
  H      -1.908278     -2.234462      0.774347
  H      -3.052671     -2.836962     -0.431607
  H      -3.932267     -1.896120      2.330107
  H      -5.414231     -3.270759      0.089234
  H      -5.518192     -4.056061      1.664885
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  H      -6.698253     -2.104331     -1.138245
  H      -7.479679     -0.162511     -2.442185
  H      -7.985715      2.006870     -1.343331
  H      -8.121109      3.519771      0.439154
  H      -6.785293      0.305663      2.445921
  H     -10.387733     -6.495478      5.355676
  H      -9.861312     -4.804751      5.482343
  H      -9.117254     -6.037663      6.515929
  H      -8.838470     -5.887542      3.431191
  H      -8.206083     -7.190152      4.451649
  H      -6.888817     -5.556562      5.737775
  H      -8.443074     -3.597849      4.228010
  H      -6.711865     -3.346849      3.938130
  H      -6.662963     -3.593349      6.583760
  H      -8.269208     -1.410660      4.086968
  H      -8.380346      1.036254      4.366787
  H      -7.577464      2.130204      6.446165
  H      -6.723837      2.218612      8.614167
  H      -6.562180     -1.756339      8.047041
  H      -0.809451     -5.968477      7.492483
  H      -1.168721     -4.911465      8.869804
  H       0.328816     -4.691641      7.952509
  H      -1.337330     -2.928936      7.394915
  H      -0.876792     -3.856271      5.976071
  H      -3.292723     -3.149054      6.266858
  H      -3.336178     -5.408940      8.343462
  H      -3.760898     -3.693599      8.549391
  H      -4.863138     -5.141671      6.382117
  H      -4.772987     -7.478461      7.102654
  H      -6.268799     -9.227969      8.061791
  H      -8.237570     -8.585642      9.423031
  H      -9.722461     -7.135114     10.489469
  H      -7.173792     -4.420183      8.938013
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.392370528814
  N      -3.235943     -3.847033      2.297709
  C      -2.711886     -4.911995      1.441759
  C      -2.391140     -6.120843      2.311833
  N      -3.552728     -6.438752      3.193069
  C      -4.665782     -7.113089      2.470482
  C      -5.972018     -6.935840      3.243537
  N      -6.023944     -5.585825      3.799517
  Mo     -4.304912     -4.577373      3.849144
  N      -3.201789     -5.001559      5.449514
  C      -2.493974     -6.287903      5.438209
  C      -3.142810     -7.207204      4.408216
  H      -2.552273     -6.800261      6.417896
  H      -1.415177     -6.155628      5.224599
  H      -4.064654     -7.629372      4.830916
  H      -2.479442     -8.044403      4.127108
  H      -6.804900     -7.128610      2.542706
  H      -6.057523     -7.716602      4.030826
  H      -4.744146     -6.626893      1.489165
  H      -4.437347     -8.184373      2.313379
  H      -1.783022     -4.616141      0.916971
  H      -3.431601     -5.201023      0.647025
  H      -1.551325     -5.876831      2.977123
  H      -2.116179     -7.002667      1.706885
  C      -3.287763     -0.748387      0.022657
  C      -2.956934     -2.180297      0.438977
  C      -3.848104     -2.723785      1.570664
  C      -5.302703     -3.089697      1.119828
  N      -6.326527     -2.124535      1.493205
  C      -6.721075     -1.056361      0.697843
  C      -6.878785     -1.169101     -0.698895
  C      -7.340659     -0.079327     -1.433985
  C      -7.669793      1.133264     -0.825209
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  S      -7.894284      2.738963      1.449343
  C      -7.030382      0.172838      1.311997
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  C      -8.468589     -6.045457      4.388456
  C      -7.169629     -5.281435      4.686900
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  C      -7.847290      0.458171      5.249197
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  C      -5.613196     -7.228276      7.753292
  C      -6.453023     -8.210025      8.279673
  C      -7.571314     -7.861000      9.036793
  C      -7.843611     -6.507075      9.282296
  S      -9.290760     -5.961852     10.142374
  C      -6.986681     -5.519829      8.777393
  H      -2.587297     -0.392995     -0.747051
  H      -3.219912     -0.063439      0.881740
  H      -4.303667     -0.662412     -0.387726
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  H      -3.031094     -2.847049     -0.436571
  H      -3.956743     -1.908266      2.311387
  H      -5.399425     -3.271326      0.039419
  H      -5.535536     -4.058815      1.613326
  H      -6.286245     -1.873984      2.480933
  H      -6.655246     -2.108315     -1.204919
  H      -7.459782     -0.180379     -2.514790
  H      -8.041080      1.970233     -1.417094
  H      -8.250438      3.470784      0.368969
  H      -6.877264      0.278499      2.388760
  H     -10.435170     -6.380015      5.270058
  H      -9.845182     -4.715612      5.456836
  H      -9.162828     -6.008993      6.459073
  H      -8.837791     -5.771788      3.384671
  H      -8.261369     -7.125980      4.370739
  H      -6.910486     -5.562520      5.725981
  H      -8.375059     -3.525890      4.220025
  H      -6.629462     -3.327396      3.970111
  H      -6.645558     -3.608058      6.614372
  H      -8.136499     -1.347602      4.112886
  H      -8.214808      1.093861      4.440008
  H      -7.463128      2.131141      6.567042
  H      -6.681823      2.160513      8.763116
  H      -6.574575     -1.804950      8.121785
  H      -0.785010     -5.909607      7.486190
  H      -1.172317     -4.875966      8.873616
  H       0.317823     -4.606545      7.957912
  H      -1.394717     -2.884587      7.417315
  H      -0.913304     -3.787102      5.989064
  H      -3.347064     -3.146157      6.291355
  H      -3.334696     -5.438364      8.333694
  H      -3.779586     -3.732828      8.580668
  H      -4.879751     -5.166752      6.395756
  H      -4.754552     -7.504953      7.138848
  H      -6.246541     -9.264577      8.086331
  H      -8.238358     -8.634757      9.419561
  H      -9.750718     -7.193770     10.460118
  H      -7.207369     -4.461748      8.930800
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.394592164606
  N      -3.258431     -3.856200      2.283395
  C      -2.727918     -4.924196      1.435993
  C      -2.394619     -6.123134      2.315953
  N      -3.548235     -6.441979      3.207293
  C      -4.662727     -7.128381      2.497679
  C      -5.967012     -6.943603      3.272020
  N      -6.024254     -5.580965      3.794707
  Mo     -4.306769     -4.579206      3.848858
  N      -3.210337     -4.990259      5.458868
  C      -2.485822     -6.267480      5.448937
  C      -3.126573     -7.199263      4.425587
  H      -2.531978     -6.777275      6.430669
  H      -1.409844     -6.122248      5.228949
  H      -4.042538     -7.630244      4.852280
  H      -2.454641     -8.030738      4.147565
  H      -6.800475     -7.158080      2.578427
  H      -6.045831     -7.704215      4.079649
  H      -4.747622     -6.654446      1.510870
  H      -4.431596     -8.200614      2.352100
  H      -1.801769     -4.626150      0.907499
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  H      -1.552879     -5.866968      2.974325
  H      -2.116201     -7.008423      1.717550
  C      -3.291966     -0.755410      0.010412
  C      -2.954144     -2.182639      0.436894
  C      -3.861561     -2.731566      1.552521
  C      -5.309308     -3.093978      1.075745
  N      -6.336244     -2.130362      1.442350
  C      -6.743283     -1.069106      0.646218
  C      -6.869300     -1.174503     -0.754488
  C      -7.345692     -0.091461     -1.490465
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  C      -7.100080      0.146297      1.263222
  C      -9.558653     -5.696530      5.399452
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  C      -7.341487     -3.725094      4.679465
  N      -7.262775     -3.130259      5.996915
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  C      -7.331092      1.051421      6.514862
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  S      -6.375220      0.815629      9.126262
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  N      -5.153779     -4.868796      7.357429
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  C      -7.864833     -6.551052      9.272407
  S      -9.323622     -6.013236     10.117854
  C      -7.011312     -5.559153      8.770590
  H      -2.581159     -0.394575     -0.747261
  H      -3.246871     -0.067196      0.868428
  H      -4.300965     -0.680844     -0.418971
  H      -1.914904     -2.219709      0.801989
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  H      -5.384186     -3.270665     -0.006808
  H      -5.551315     -4.062345      1.563456
  H      -6.304490     -1.883259      2.431111
  H      -6.609439     -2.102714     -1.263132
  H      -7.439772     -0.186584     -2.574300
  H      -8.099617      1.939031     -1.472908
  H      -8.385080      3.419320      0.319443
  H      -6.974550      0.245688      2.344209
  H     -10.474931     -6.267270      5.191379
  H      -9.828849     -4.631035      5.434549
  H      -9.205655     -5.977200      6.405954
  H      -8.832731     -5.661916      3.343860
  H      -8.310972     -7.061162      4.297461
  H      -6.929679     -5.569501      5.713416
  H      -8.305309     -3.459749      4.213649
  H      -6.549402     -3.311432      4.003264
  H      -6.623481     -3.619665      6.640817
  H      -8.021527     -1.301703      4.139340
  H      -8.064023      1.136209      4.496088
  H      -7.348367      2.132517      6.655079
  H      -6.622869      2.120031      8.868717
  H      -6.573401     -1.839094      8.180760
  H      -0.763886     -5.854038      7.480271
  H      -1.181378     -4.847705      8.879079
  H       0.301852     -4.526798      7.968746
  H      -1.454623     -2.845701      7.444131
  H      -0.950761     -3.721229      6.006511
  H      -3.400530     -3.146732      6.316498
  H      -3.338634     -5.470630      8.322769
  H      -3.801855     -3.775500      8.608777
  H      -4.898025     -5.193754      6.404229
  H      -4.741381     -7.533694      7.171700
  H      -6.229661     -9.301320      8.111502
  H      -8.241846     -8.681270      9.418477
  H      -9.778191     -7.247414     10.434772
  H      -7.242618     -4.502282      8.916660
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.396636936820
  N      -3.281519     -3.867219      2.267517
  C      -2.744718     -4.938790      1.428795
  C      -2.398528     -6.127477      2.319005
  N      -3.543796     -6.446868      3.221427
  C      -4.659995     -7.146001      2.525300
  C      -5.963255     -6.952725      3.299953
  N      -6.025655     -5.577658      3.788505
  Mo     -4.309382     -4.582186      3.846971
  N      -3.218706     -4.978758      5.466320
  C      -2.476550     -6.246445      5.458613
  C      -3.109021     -7.192203      4.443012
  H      -2.509303     -6.752358      6.442847
  H      -1.403910     -6.087764      5.231236
  H      -4.018409     -7.632277      4.874495
  H      -2.427986     -8.017263      4.167971
  H      -6.796814     -7.188773      2.613696
  H      -6.035923     -7.691762      4.127933
  H      -4.750856     -6.685587      1.532607
  H      -4.426357     -8.219231      2.392712
  H      -1.821743     -4.638743      0.895871
  H      -3.461523     -5.253800      0.640927
  H      -1.554718     -5.858822      2.969789
  H      -2.116784     -7.016318      1.727423
  C      -3.299959     -0.763594     -0.002877
  C      -2.953743     -2.185703      0.433675
  C      -3.876052     -2.741389      1.533136
  C      -5.316436     -3.101795      1.031466
  N      -6.346609     -2.140536      1.392560
  C      -6.765346     -1.084286      0.598447
  C      -6.859477     -1.176721     -0.805942
  C      -7.349105     -0.098098     -1.539842
  C      -7.765213      1.083825     -0.924590
  C      -7.672962      1.179533      0.472383
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  C      -7.168212      0.114428      1.220746
  C      -9.582582     -5.613901      5.340913
  C      -8.502939     -5.903199      4.295435
  C      -7.168529     -5.237148      4.662463
  C      -7.289024     -3.697380      4.686340
  N      -7.229526     -3.123256      6.011987
  C      -7.223820     -1.752947      6.170555
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  C      -7.602025      0.509554      5.361093
  C      -7.227153      1.051178      6.589026
  C      -6.851438      0.174615      7.622005
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  C      -6.853746     -1.204633      7.418926
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  C      -3.811519     -4.600005      7.862017
  N      -5.169785     -4.898384      7.364292
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  C      -7.037478     -5.597398      8.759510
  H      -2.579693     -0.396387     -0.748451
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  H      -4.301935     -0.701358     -0.450590
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  H      -5.370309     -3.273233     -0.052837
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  H      -7.418050     -0.183186     -2.626395
  H      -8.154249      1.912597     -1.516591
  H      -8.513514      3.365232      0.285224
  H      -7.070643      0.204101      2.305646
  H     -10.514517     -6.147028      5.104598
  H      -9.816456     -4.540824      5.398594
  H      -9.255753     -5.931003      6.345303
  H      -8.824061     -5.555672      3.297745
  H      -8.360857     -6.992285      4.225787
  H      -6.955599     -5.573341      5.696778
  H      -8.227299     -3.392330      4.193889
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  H      -6.611782     -3.634739      6.661035
  H      -7.905353     -1.252633      4.163086
  H      -7.903875      1.180441      4.553053
  H      -7.225536      2.130244      6.744952
  H      -6.560292      2.071539      8.974571
  H      -6.580341     -1.878916      8.233245
  H      -0.746145     -5.793121      7.476589
  H      -1.195845     -4.814441      8.885040
  H       0.280490     -4.442205      7.982844
  H      -1.518353     -2.804425      7.468619
  H      -0.990725     -3.654300      6.023913
  H      -3.455752     -3.147212      6.336981
  H      -3.345085     -5.495907      8.312394
  H      -3.828194     -3.812005      8.630777
  H      -4.917170     -5.220923      6.409417
  H      -4.719018     -7.560817      7.217629
  H      -6.197467     -9.336570      8.158577
  H      -8.234859     -8.727343      9.430837
  H      -9.804882     -7.301209     10.407730
  H      -7.284255     -4.541998      8.890318
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.398520605164
  N      -3.304576     -3.879548      2.252284
  C      -2.762727     -4.954515      1.421517
  C      -2.404280     -6.133479      2.320984
  N      -3.540514     -6.452760      3.235310
  C      -4.658554     -7.164332      2.553517
  C      -5.960972     -6.962167      3.327990
  N      -6.028307     -5.575866      3.782419
  Mo     -4.312984     -4.586137      3.844276
  N      -3.227706     -4.967963      5.472183
  C      -2.467634     -6.225383      5.466800
  C      -3.091809     -7.185580      4.459825
  H      -2.486437     -6.726640      6.453719
  H      -1.398708     -6.052913      5.231527
  H      -3.994222     -7.634381      4.897082
  H      -2.401606     -8.003881      4.187428
  H      -6.794512     -7.218960      2.649371
  H      -6.027868     -7.679160      4.175532
  H      -4.754914     -6.718077      1.554915
  H      -4.422739     -8.238558      2.434822
  H      -1.843114     -4.652854      0.883641
  H      -3.479067     -5.281307      0.637796
  H      -1.557868     -5.853169      2.963509
  H      -2.120174     -7.025770      1.735695
  C      -3.305372     -0.771790     -0.013243
  C      -2.952299     -2.189112      0.433081
  C      -3.889844     -2.752211      1.515425
  C      -5.322692     -3.110504      0.989290
  N      -6.355982     -2.151951      1.346778
  C      -6.785066     -1.098002      0.557851
  C      -6.847854     -1.171905     -0.849652
  C      -7.348923     -0.094980     -1.578386
  C      -7.805567      1.067988     -0.955995
  C      -7.745209      1.145242      0.444043
  S      -8.289072      2.571822      1.347426
  C      -7.232164      0.081321      1.187962
  C      -9.605208     -5.530217      5.282804
  C      -8.517979     -5.831146      4.248583
  C      -7.169328     -5.215687      4.649158
  C      -7.236273     -3.673205      4.695181
  N      -7.198868     -3.115812      6.026974
  C      -7.173875     -1.746993      6.199729
  C      -7.512409     -0.845205      5.165725
  C      -7.494152      0.529456      5.404424
  C      -7.133342      1.052441      6.644556
  C      -6.795066      0.159693      7.676665
  S      -6.316681      0.720135      9.291826
  C      -6.819557     -1.217458      7.460605
  C      -0.779547     -4.714792      7.880708
  C      -1.567257     -3.747695      6.991969
  C      -3.030065     -4.100673      6.644839
  C      -3.831000     -4.622313      7.866682
  N      -5.187062     -4.930271      7.368443
  C      -5.919404     -5.973850      8.015230
  C      -5.587783     -7.326524      7.834565
  C      -6.410043     -8.321686      8.363263
  C      -7.569632     -7.990739      9.065219
  C      -7.901931     -6.641272      9.253246
  S      -9.393872     -6.121484     10.051123
  C      -7.063669     -5.639353      8.745039
  H      -2.574987     -0.398092     -0.745645
  H      -3.307180     -0.079004      0.842316
  H      -4.299374     -0.721027     -0.479918
  H      -1.927205     -2.202742      0.837828
  H      -2.956320     -2.864539     -0.439337
  H      -4.034353     -1.949714      2.264288
  H      -5.356976     -3.274814     -0.096622
  H      -5.581096     -4.079167      1.463019
  H      -6.342830     -1.921765      2.339116
  H      -6.518599     -2.071432     -1.369111
  H      -7.392907     -0.165965     -2.667268
  H      -8.201591      1.895959     -1.544484
  H      -8.631283      3.313954      0.269647
  H      -7.162962      0.157249      2.276216
  H     -10.550394     -6.025462      5.018236
  H      -9.803684     -4.451421      5.362457
  H      -9.306889     -5.881266      6.284736
  H      -8.811954     -5.453231      3.253615
  H      -8.407810     -6.922437      4.157518
  H      -6.982834     -5.578015      5.680271
  H      -8.145384     -3.329045      4.174840
  H      -6.376794     -3.292706      4.071211
  H      -6.598551     -3.644955      6.679347
  H      -7.809810     -1.216161      4.186014
  H      -7.767923      1.213206      4.597221
  H      -7.114638      2.129779      6.810977
  H      -6.491344      2.039155      9.049735
  H      -6.575763     -1.904380      8.273549
  H      -0.731961     -5.731989      7.469770
  H      -1.213280     -4.783860      8.888760
  H       0.255116     -4.359427      7.996141
  H      -1.584508     -2.765263      7.492182
  H      -1.034205     -3.588598      6.040297
  H      -3.512940     -3.149845      6.355251
  H      -3.352268     -5.519532      8.301694
  H      -3.856984     -3.848237      8.649182
  H      -4.937424     -5.249987      6.412199
  H      -4.692786     -7.589762      7.267337
  H      -6.157022     -9.373532      8.215767
  H      -8.220158     -8.776724      9.451684
  H      -9.826777     -7.359314     10.383985
  H      -7.327787     -4.585953      8.857256
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.400276181860
  N      -3.327751     -3.893841      2.236005
  C      -2.781120     -4.973008      1.413725
  C      -2.410149     -6.141550      2.322886
  N      -3.537163     -6.459782      3.249703
  C      -4.656532     -7.184857      2.582559
  C      -5.958788     -6.974174      3.356061
  N      -6.031526     -5.577574      3.775962
  Mo     -4.318265     -4.590605      3.840157
  N      -3.237721     -4.955182      5.476222
  C      -2.459027     -6.201796      5.474909
  C      -3.074149     -7.178263      4.477947
  H      -2.463827     -6.696779      6.465104
  H      -1.394197     -6.015168      5.231521
  H      -3.969172     -7.635184      4.922101
  H      -2.374382     -7.989525      4.208991
  H      -6.791933     -7.251966      2.685327
  H      -6.020116     -7.668893      4.222282
  H      -4.757581     -6.753916      1.577710
  H      -4.418026     -8.259919      2.479226
  H      -1.865138     -4.670349      0.870181
  H      -3.497443     -5.311944      0.634904
  H      -1.561064     -5.849227      2.956562
  H      -2.123802     -7.037596      1.744433
  C      -3.313096     -0.783494     -0.027358
  C      -2.952849     -2.195351      0.430057
  C      -3.904367     -2.765762      1.496050
  C      -5.329717     -3.123296      0.947537
  N      -6.365728     -2.167991      1.304021
  C      -6.805327     -1.115059      0.522102
  C      -6.841921     -1.168434     -0.887442
  C      -7.354489     -0.091847     -1.608698
  C      -7.846751      1.051700     -0.977751
  C      -7.813134      1.108416      0.424298
  S      -8.404503      2.508660      1.338956
  C      -7.291403      0.044256      1.161325
  C      -9.628202     -5.437910      5.215373
  C      -8.530872     -5.756725      4.197491
  C      -7.170027     -5.195138      4.633161
  C      -7.179911     -3.652416      4.698195
  N      -7.173559     -3.112073      6.035326
  C      -7.124845     -1.745430      6.225478
  C      -7.415324     -0.823329      5.194941
  C      -7.372148      0.547367      5.451480
  C      -7.031905      1.046118      6.707345
  C      -6.741743      0.133260      7.736379
  S      -6.293558      0.662731      9.370463
  C      -6.792387     -1.240263      7.501863
  C      -0.798554     -4.649285      7.885504
  C      -1.611460     -3.697230      7.003164
  C      -3.063659     -4.087999      6.651901
  C      -3.852356     -4.637381      7.868328
  N      -5.205402     -4.958104      7.370130
  C      -5.929500     -6.004987      8.021665
  C      -5.571894     -7.354654      7.870709
  C      -6.384819     -8.353934      8.406098
  C      -7.560895     -8.030580      9.084026
  C      -7.919865     -6.684110      9.241168
  S      -9.431606     -6.174597     10.007739
  C      -7.090959     -5.677453      8.726932
  H      -2.573131     -0.403445     -0.746719
  H      -3.339232     -0.088490      0.826002
  H      -4.298647     -0.745088     -0.512830
  H      -1.935920     -2.196781      0.855242
  H      -2.931355     -2.873266     -0.440295
  H      -4.061415     -1.967300      2.246665
  H      -5.346637     -3.279468     -0.139823
  H      -5.595204     -4.093191      1.412680
  H      -6.361093     -1.949954      2.299097
  H      -6.483328     -2.052201     -1.414449
  H      -7.377609     -0.147339     -2.699125
  H      -8.250147      1.879877     -1.560882
  H      -8.740097      3.260996      0.266264
  H      -7.246229      0.104824      2.251979
  H     -10.584718     -5.892648      4.920650
  H      -9.789272     -4.354469      5.314357
  H      -9.364395     -5.820244      6.215419
  H      -8.791605     -5.351602      3.204199
  H      -8.454378     -6.849328      4.087949
  H      -7.012766     -5.579189      5.661820
  H      -8.052886     -3.268445      4.145373
  H      -6.284271     -3.292691      4.105489
  H      -6.595384     -3.660845      6.692724
  H      -7.697635     -1.175600      4.204143
  H      -7.608552      1.247180      4.646305
  H      -6.992689      2.120541      6.888308
  H      -6.426543      1.988500      9.139019
  H      -6.586180     -1.943098      8.311883
  H      -0.719979     -5.659983      7.463682
  H      -1.234154     -4.741753      8.890895
  H       0.224794     -4.265034      8.008671
  H      -1.655533     -2.718799      7.509618
  H      -1.082256     -3.518062      6.052869
  H      -3.573362     -3.149943      6.366513
  H      -3.359549     -5.532980      8.290845
  H      -3.889259     -3.875112      8.662073
  H      -4.958839     -5.276767      6.412932
  H      -4.662817     -7.612944      7.323638
  H      -6.111385     -9.403735      8.282555
  H      -8.203095     -8.820738      9.475878
  H      -9.851173     -7.413301     10.354176
  H      -7.374230     -4.626854      8.816335
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.401927062575
  N      -3.353059     -3.907776      2.222599
  C      -2.801546     -4.991020      1.408746
  C      -2.418021     -6.149349      2.326990
  N      -3.535750     -6.466508      3.266217
  C      -4.655970     -7.205134      2.613482
  C      -5.959164     -6.986516      3.384788
  N      -6.037341     -5.581217      3.771216
  Mo     -4.327354     -4.595248      3.837627
  N      -3.251891     -4.941016      5.481705
  C      -2.453871     -6.175840      5.485389
  C      -3.058695     -7.169367      4.498635
  H      -2.445237     -6.663823      6.479004
  H      -1.393376     -5.974454      5.234540
  H      -3.946133     -7.634084      4.950067
  H      -2.348925     -7.973217      4.233764
  H      -6.791361     -7.284670      2.721556
  H      -6.015910     -7.659812      4.268014
  H      -4.760511     -6.789834      1.602431
  H      -4.414277     -8.280722      2.526095
  H      -1.889224     -4.687459      0.859443
  H      -3.517954     -5.341842      0.634995
  H      -1.566354     -5.845267      2.951715
  H      -2.129324     -7.048891      1.755112
  C      -3.324149     -0.795129     -0.039383
  C      -2.956823     -2.201390      0.429112
  C      -3.921296     -2.779466      1.479063
  C      -5.338815     -3.137400      0.909072
  N      -6.379169     -2.186991      1.265516
  C      -6.829608     -1.135011      0.491078
  C      -6.842964     -1.167738     -0.919573
  C      -7.366663     -0.091152     -1.632874
  C      -7.891524      1.033008     -0.993580
  C      -7.881598      1.068951      0.409644
  S      -8.516502      2.442990      1.335023
  C      -7.351150      0.004275      1.139196
  C      -9.650932     -5.332819      5.145315
  C      -8.542715     -5.675232      4.147191
  C      -7.170866     -5.173313      4.618641
  C      -7.118389     -3.632094      4.702715
  N      -7.147733     -3.104379      6.041869
  C      -7.069457     -1.739886      6.245729
  C      -7.301523     -0.800952      5.215916
  C      -7.228124      0.565531      5.486579
  C      -6.913389      1.042883      6.757391
  C      -6.681114      0.113290      7.785946
  S      -6.269383      0.615185      9.438169
  C      -6.762890     -1.256209      7.536339
  C      -0.827055     -4.578477      7.894189
  C      -1.664088     -3.643076      7.016634
  C      -3.103716     -4.072748      6.659615
  C      -3.880126     -4.649273      7.870518
  N      -5.228363     -4.988549      7.371816
  C      -5.939576     -6.042437      8.027051
  C      -5.548041     -7.385777      7.907643
  C      -6.347165     -8.393385      8.448334
  C      -7.542944     -8.085280      9.098646
  C      -7.936355     -6.745127      9.222956
  S      -9.472402     -6.255183      9.953125
  C      -7.121165     -5.729377      8.704730
  H      -2.575009     -0.408305     -0.745469
  H      -3.375133     -0.098315      0.811378
  H      -4.300703     -0.769246     -0.543562
  H      -1.948545     -2.190565      0.874426
  H      -2.909838     -2.881391     -0.438703
  H      -4.091246     -1.985101      2.231027
  H      -5.339668     -3.283503     -0.179709
  H      -5.610277     -4.109751      1.363791
  H      -6.384156     -1.981760      2.263097
  H      -6.457831     -2.035753     -1.454023
  H      -7.371192     -0.130968     -2.724228
  H      -8.302228      1.861594     -1.570944
  H      -8.844474      3.206329      0.267846
  H      -7.326881      0.049139      2.231509
  H     -10.616983     -5.743340      4.818724
  H      -9.771863     -4.246001      5.263014
  H      -9.427114     -5.745256      6.143070
  H      -8.764163     -5.243655      3.155784
  H      -8.503056     -6.767984      4.019188
  H      -7.044433     -5.576354      5.644877
  H      -7.948103     -3.206964      4.114702
  H      -6.185170     -3.297566      4.144518
  H      -6.594933     -3.671034      6.707071
  H      -7.562925     -1.136393      4.213839
  H      -7.418318      1.278692      4.680916
  H      -6.849610      2.114082      6.950060
  H      -6.353099      1.946294      9.214450
  H      -6.601194     -1.972061      8.345089
  H      -0.716320     -5.581722      7.461995
  H      -1.265162     -4.694468      8.896076
  H       0.183620     -4.165038      8.026742
  H      -1.736200     -2.669165      7.528587
  H      -1.138403     -3.444413      6.068215
  H      -3.640298     -3.149275      6.376019
  H      -3.370004     -5.540094      8.282379
  H      -3.931170     -3.897875      8.673894
  H      -4.983581     -5.304835      6.413940
  H      -4.622731     -7.633355      7.383043
  H      -6.047276     -9.438620      8.350149
  H      -8.173216     -8.882987      9.494570
  H      -9.872461     -7.496324     10.313608
  H      -7.429394     -4.684079      8.770122
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.403328767558
  N      -3.375663     -3.925332      2.205031
  C      -2.823331     -5.013974      1.398867
  C      -2.427974     -6.162514      2.325311
  N      -3.535150     -6.475545      3.278841
  C      -4.657297     -7.226727      2.643478
  C      -5.959775     -6.998569      3.414353
  N      -6.043086     -5.585266      3.764351
  Mo     -4.335737     -4.600672      3.831189
  N      -3.264025     -4.927655      5.481921
  C      -2.447587     -6.150605      5.489871
  C      -3.043866     -7.161383      4.515226
  H      -2.424415     -6.630387      6.487139
  H      -1.391989     -5.935284      5.229822
  H      -3.923578     -7.631955      4.976013
  H      -2.325289     -7.958733      4.254576
  H      -6.792182     -7.318466      2.761186
  H      -6.010366     -7.648676      4.315139
  H      -4.766187     -6.828657      1.625981
  H      -4.413375     -8.302882      2.573560
  H      -1.915048     -4.711813      0.841966
  H      -3.542220     -5.375157      0.631875
  H      -1.572016     -5.848349      2.939188
  H      -2.139731     -7.066132      1.759554
  C      -3.330516     -0.811353     -0.057265
  C      -2.957998     -2.212478      0.422093
  C      -3.933972     -2.795888      1.458347
  C      -5.345254     -3.151695      0.870205
  N      -6.387850     -2.205051      1.230066
  C      -6.845224     -1.151158      0.464037
  C      -6.836489     -1.162589     -0.947004
  C      -7.365840     -0.083412     -1.652256
  C      -7.917174      1.023240     -1.005083
  C      -7.930094      1.037762      0.398541
  S      -8.601320      2.387943      1.333660
  C      -7.396063     -0.030039      1.120452
  C      -9.665152     -5.236915      5.083311
  C      -8.548787     -5.601062      4.102293
  C      -7.169606     -5.151753      4.602896
  C      -7.064930     -3.612957      4.706118
  N      -7.130220     -3.098637      6.046102
  C      -7.033000     -1.736084      6.267201
  C      -7.223513     -0.780904      5.244688
  C      -7.130927      0.580547      5.533449
  C      -6.835667      1.036102      6.816816
  C      -6.643561      0.090247      7.838411
  S      -6.258658      0.563541      9.505307
  C      -6.745861     -1.274421      7.569657
  C      -0.851672     -4.515565      7.895402
  C      -1.710318     -3.594982      7.023149
  C      -3.137903     -4.058912      6.661429
  C      -3.901915     -4.659375      7.867713
  N      -5.246395     -5.014470      7.370713
  C      -5.946446     -6.072897      8.031569
  C      -5.523750     -7.409342      7.947608
  C      -6.310566     -8.422156      8.496821
  C      -7.523980     -8.126680      9.120076
  C      -7.948666     -6.793310      9.208129
  S      -9.505095     -6.318998      9.904752
  C      -7.146399     -5.771709      8.681413
  H      -2.573213     -0.419036     -0.751421
  H      -3.403932     -0.112792      0.790403
  H      -4.298460     -0.796586     -0.578193
  H      -1.957890     -2.191203      0.885171
  H      -2.889019     -2.894670     -0.442561
  H      -4.113718     -2.005094      2.211478
  H      -5.333556     -3.285253     -0.220100
  H      -5.622725     -4.127163      1.313402
  H      -6.401402     -2.013714      2.229777
  H      -6.429897     -2.016247     -1.488625
  H      -7.352483     -0.107119     -2.743990
  H      -8.331150      1.854235     -1.576504
  H      -8.915868      3.164904      0.272392
  H      -7.392370     -0.001834      2.213724
  H     -10.637342     -5.609293      4.730527
  H      -9.751988     -4.148680      5.216833
  H      -9.475925     -5.673124      6.078118
  H      -8.735102     -5.148665      3.113084
  H      -8.540036     -6.692754      3.958267
  H      -7.068542     -5.568990      5.626592
  H      -7.853602     -3.153910      4.087956
  H      -6.101241     -3.293846      4.179690
  H      -6.592489     -3.678152      6.713863
  H      -7.469661     -1.098877      4.233563
  H      -7.288396      1.306475      4.732243
  H      -6.756173      2.103469      7.024179
  H      -6.306327      1.898702      9.295755
  H      -6.613805     -2.003017      8.372320
  H      -0.711394     -5.510649      7.452990
  H      -1.291279     -4.654103      8.893755
  H       0.146557     -4.075944      8.037185
  H      -1.807285     -2.626271      7.540762
  H      -1.188971     -3.378536      6.076221
  H      -3.697557     -3.149158      6.378888
  H      -3.374993     -5.545239      8.268770
  H      -3.964594     -3.918260      8.679733
  H      -5.005895     -5.329650      6.411504
  H      -4.583949     -7.648318      7.445295
  H      -5.986615     -9.462435      8.426713
  H      -8.142953     -8.929488      9.523432
  H      -9.886977     -7.559792     10.285422
  H      -7.476873     -4.731970      8.720692
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.404466701681
  N      -3.395004     -3.942778      2.187063
  C      -2.845999     -5.036722      1.386165
  C      -2.440062     -6.176964      2.318559
  N      -3.536332     -6.484266      3.286596
  C      -4.660366     -7.247187      2.669239
  C      -5.960538     -7.009689      3.440765
  N      -6.050615     -5.589129      3.752286
  Mo     -4.345244     -4.605326      3.822474
  N      -3.277076     -4.915751      5.478647
  C      -2.442032     -6.126108      5.488073
  C      -3.031048     -7.153246      4.526204
  H      -2.401944     -6.597739      6.488456
  H      -1.392235     -5.896526      5.216620
  H      -3.902613     -7.629325      4.997312
  H      -2.304245     -7.944199      4.268897
  H      -6.793712     -7.353656      2.800412
  H      -6.001976     -7.635025      4.359377
  H      -4.774264     -6.867058      1.645447
  H      -4.414347     -8.323793      2.617252
  H      -1.942013     -4.737425      0.820579
  H      -3.569509     -5.405549      0.626881
  H      -1.578448     -5.855462      2.920762
  H      -2.154895     -7.084535      1.757420
  C      -3.323372     -0.825108     -0.071703
  C      -2.951425     -2.223472      0.416029
  C      -3.940146     -2.809669      1.438496
  C      -5.346286     -3.158936      0.832783
  N      -6.389881     -2.214785      1.197922
  C      -6.852631     -1.158304      0.439942
  C      -6.828316     -1.151751     -0.971060
  C      -7.361938     -0.069672     -1.668780
  C      -7.932378      1.022947     -1.014520
  C      -7.961967      1.019141      0.388983
  S      -8.660540      2.349657      1.332674
  C      -7.425594     -0.052196      1.103550
  C      -9.673702     -5.158711      5.037477
  C      -8.554956     -5.542296      4.067093
  C      -7.169185     -5.133726      4.583958
  C      -7.024525     -3.597884      4.702774
  N      -7.116171     -3.096969      6.043485
  C      -7.008098     -1.735938      6.281381
  C      -7.173316     -0.766872      5.268787
  C      -7.070530      0.589860      5.575820
  C      -6.787756      1.025625      6.868908
  C      -6.618625      0.065250      7.880709
  S      -6.248797      0.511964      9.558124
  C      -6.732220     -1.294830      7.592667
  C      -0.875907     -4.462326      7.893209
  C      -1.754547     -3.554671      7.027332
  C      -3.170611     -4.048603      6.660453
  C      -3.923465     -4.671059      7.861367
  N      -5.264966     -5.038695      7.366895
  C      -5.954875     -6.099562      8.035784
  C      -5.502550     -7.428019      7.990248
  C      -6.275494     -8.443570      8.554155
  C      -7.502735     -8.159229      9.155487
  C      -7.957015     -6.833699      9.205055
  S      -9.527627     -6.373040      9.879158
  C      -7.170281     -5.808796      8.661112
  H      -2.556974     -0.429222     -0.753742
  H      -3.415711     -0.126024      0.773738
  H      -4.282640     -0.816415     -0.608498
  H      -1.959273     -2.196428      0.895750
  H      -2.864460     -2.906921     -0.446033
  H      -4.126763     -2.022687      2.193616
  H      -5.323549     -3.276078     -0.259003
  H      -5.630157     -4.138509      1.261219
  H      -6.411167     -2.036431      2.199763
  H      -6.406941     -1.993935     -1.519235
  H      -7.335864     -0.079884     -2.760531
  H      -8.348784      1.856635     -1.580227
  H      -8.962084      3.139747      0.277357
  H      -7.438367     -0.038828      2.196960
  H     -10.650815     -5.502096      4.669083
  H      -9.733348     -4.070031      5.181012
  H      -9.507836     -5.609893      6.029564
  H      -8.717387     -5.078203      3.079060
  H      -8.570137     -6.632769      3.913514
  H      -7.084682     -5.561332      5.605196
  H      -7.781637     -3.114170      4.064575
  H      -6.042125     -3.283592      4.198337
  H      -6.580983     -3.683526      6.708729
  H      -7.407461     -1.068856      4.249785
  H      -7.207215      1.327016      4.781153
  H      -6.699524      2.089427      7.090766
  H      -6.270196      1.850223      9.364352
  H      -6.615563     -2.035228      8.387025
  H      -0.706089     -5.447819      7.439599
  H      -1.316771     -4.624719      8.887451
  H       0.109406     -3.997829      8.045856
  H      -1.874460     -2.592445      7.552137
  H      -1.237714     -3.320027      6.082234
  H      -3.749545     -3.150871      6.379177
  H      -3.381044     -5.552475      8.251263
  H      -3.996028     -3.940051      8.681703
  H      -5.030418     -5.353329      6.405713
  H      -4.551215     -7.659655      7.506650
  H      -5.928773     -9.478123      8.513974
  H      -8.108494     -8.965121      9.572626
  H      -9.888818     -7.611180     10.287704
  H      -7.521215     -4.775130      8.673947
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.405407640515
  N      -3.415243     -3.958235      2.170372
  C      -2.869158     -5.056766      1.373978
  C      -2.451228     -6.188158      2.311944
  N      -3.536825     -6.490516      3.293555
  C      -4.660807     -7.268154      2.693395
  C      -5.959309     -7.023790      3.465219
  N      -6.059303     -5.596880      3.738552
  Mo     -4.358207     -4.608783      3.814500
  N      -3.292715     -4.900759      5.475256
  C      -2.436476     -6.096625      5.485129
  C      -3.016860     -7.141288      4.536717
  H      -2.376977     -6.559138      6.488426
  H      -1.393770     -5.850686      5.200721
  H      -3.878965     -7.624282      5.018510
  H      -2.280706     -7.924635      4.282799
  H      -6.792994     -7.394232      2.840021
  H      -5.988412     -7.623102      4.401393
  H      -4.780225     -6.906841      1.663434
  H      -4.410235     -8.344393      2.659710
  H      -1.970429     -4.759243      0.799127
  H      -3.597502     -5.433743      0.623165
  H      -1.584343     -5.858892      2.902335
  H      -2.168674     -7.099369      1.755344
  C      -3.320672     -0.839278     -0.088196
  C      -2.948404     -2.234806      0.407391
  C      -3.947710     -2.821722      1.418764
  C      -5.348677     -3.163884      0.797032
  N      -6.392937     -2.222463      1.168325
  C      -6.860291     -1.163480      0.417965
  C      -6.830392     -1.143350     -0.992970
  C      -7.366888     -0.057482     -1.682666
  C      -7.945147      1.026336     -1.020727
  C      -7.980098      1.009201      0.382636
  S      -8.689572      2.327715      1.335410
  C      -7.441985     -0.066308      1.089335
  C      -9.683848     -5.090684      4.989561
  C      -8.563104     -5.493542      4.029841
  C      -7.172428     -5.122811      4.562231
  C      -6.989897     -3.591626      4.694508
  N      -7.104190     -3.103507      6.036540
  C      -6.979261     -1.745328      6.291610
  C      -7.109835     -0.761658      5.288868
  C      -6.993611      0.589343      5.616615
  C      -6.729965      1.003171      6.921007
  C      -6.592598      0.027183      7.922565
  S      -6.246723      0.444544      9.612363
  C      -6.720370     -1.327136      7.613234
  C      -0.903797     -4.402306      7.891951
  C      -1.802780     -3.510120      7.030922
  C      -3.206580     -4.034195      6.658605
  C      -3.948726     -4.676351      7.854423
  N      -5.286371     -5.057976      7.362612
  C      -5.965750     -6.119921      8.041640
  C      -5.483554     -7.438476      8.036192
  C      -6.241279     -8.455928      8.616985
  C      -7.481633     -8.183672      9.196747
  C      -7.966052     -6.868037      9.205692
  S      -9.551076     -6.423121      9.856712
  C      -7.196252     -5.840660      8.641936
  H      -2.547731     -0.440656     -0.761125
  H      -3.428113     -0.139179      0.754637
  H      -4.273179     -0.836374     -0.637102
  H      -1.962771     -2.202442      0.900106
  H      -2.847693     -2.920160     -0.451596
  H      -4.139660     -2.037187      2.174860
  H      -5.316262     -3.262526     -0.296167
  H      -5.636763     -4.148096      1.208950
  H      -6.420934     -2.055714      2.171997
  H      -6.403712     -1.978266     -1.547971
  H      -7.336577     -0.057755     -2.774358
  H      -8.363231      1.863351     -1.580216
  H      -8.982644      3.129122      0.286245
  H      -7.459812     -0.063142      2.182931
  H     -10.664616     -5.406551      4.606551
  H      -9.717421     -4.002220      5.141625
  H      -9.540826     -5.554342      5.979241
  H      -8.703237     -5.020588      3.042455
  H      -8.600802     -6.582540      3.868499
  H      -7.105320     -5.560588      5.580885
  H      -7.717788     -3.085509      4.039802
  H      -5.992375     -3.283097      4.211312
  H      -6.578716     -3.700673      6.702081
  H      -7.324177     -1.045741      4.260067
  H      -7.102321      1.338719      4.829286
  H      -6.631201      2.062576      7.159001
  H      -6.235738      1.785396      9.436119
  H      -6.626401     -2.080524      8.398681
  H      -0.701919     -5.377294      7.428781
  H      -1.345549     -4.588391      8.881674
  H       0.066764     -3.911384      8.056242
  H      -1.946579     -2.554846      7.562349
  H      -1.290640     -3.257280      6.087990
  H      -3.803595     -3.148320      6.377211
  H      -3.390943     -5.552031      8.235395
  H      -4.031812     -3.953625      8.681343
  H      -5.058081     -5.374049      6.400686
  H      -4.521655     -7.661999      7.570031
  H      -5.871536     -9.483228      8.607903
  H      -8.073425     -8.991811      9.629282
  H      -9.890218     -7.657768     10.293852
  H      -7.568737     -4.814613      8.625756
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.406198912239
  N      -3.435184     -3.975597      2.153523
  C      -2.897803     -5.080331      1.359846
  C      -2.469241     -6.204776      2.301557
  N      -3.542552     -6.498471      3.299067
  C      -4.669170     -7.288901      2.720488
  C      -5.963447     -7.033126      3.495582
  N      -6.071907     -5.599722      3.727604
  Mo     -4.371084     -4.612365      3.807391
  N      -3.306279     -4.887392      5.470587
  C      -2.431213     -6.069960      5.478479
  C      -3.006728     -7.130791      4.545056
  H      -2.350782     -6.522942      6.484335
  H      -1.396320     -5.809776      5.178339
  H      -3.859044     -7.618613      5.039482
  H      -2.263562     -7.908213      4.293262
  H      -6.799909     -7.430549      2.890622
  H      -5.977396     -7.602307      4.450573
  H      -4.795971     -6.947771      1.684521
  H      -4.416114     -8.364880      2.705901
  H      -2.005152     -4.787106      0.773481
  H      -3.634148     -5.462618      0.619374
  H      -1.594494     -5.871004      2.877649
  H      -2.194003     -7.120573      1.748751
  C      -3.309366     -0.858137     -0.107641
  C      -2.941609     -2.252167      0.395617
  C      -3.951687     -2.834029      1.399030
  C      -5.349735     -3.163233      0.763933
  N      -6.391340     -2.221882      1.142719
  C      -6.856025     -1.158495      0.397240
  C      -6.821291     -1.131193     -1.013622
  C      -7.352696     -0.040732     -1.699979
  C      -7.930712      1.041262     -1.035087
  C      -7.970251      1.017480      0.368042
  S      -8.680155      2.333587      1.324125
  C      -7.437249     -0.062589      1.071544
  C      -9.696988     -5.040226      4.953842
  C      -8.573663     -5.455584      4.002767
  C      -7.181070     -5.110082      4.547055
  C      -6.979333     -3.580777      4.690293
  N      -7.101116     -3.104480      6.035531
  C      -6.970615     -1.747907      6.305279
  C      -7.090950     -0.752802      5.313645
  C      -6.972673      0.593939      5.658801
  C      -6.716024      0.991071      6.969569
  C      -6.584763      0.002854      7.959694
  S      -6.244607      0.397422      9.655837
  C      -6.714960     -1.347170      7.632664
  C      -0.923414     -4.351578      7.883031
  C      -1.843412     -3.472529      7.030888
  C      -3.236419     -4.023093      6.656146
  C      -3.966072     -4.684076      7.848448
  N      -5.300975     -5.080286      7.361546
  C      -5.967203     -6.145612      8.049346
  C      -5.454559     -7.452192      8.078509
  C      -6.194258     -8.473191      8.675892
  C      -7.445654     -8.216374      9.238892
  C      -7.960715     -6.912776      9.212144
  S      -9.558163     -6.487791      9.846096
  C      -7.210337     -5.881491      8.629453
  H      -2.530659     -0.461025     -0.774697
  H      -3.425052     -0.155751      0.732187
  H      -4.257084     -0.856887     -0.664945
  H      -1.960706     -2.218569      0.897584
  H      -2.833789     -2.940570     -0.459974
  H      -4.143549     -2.050227      2.155618
  H      -5.310330     -3.241515     -0.330660
  H      -5.643031     -4.152405      1.157898
  H      -6.425685     -2.065851      2.147661
  H      -6.395867     -1.964583     -1.571819
  H      -7.318726     -0.036177     -2.791528
  H      -8.344865      1.881960     -1.591894
  H      -8.959848      3.143696      0.278010
  H      -7.458181     -0.063770      2.164817
  H     -10.679097     -5.336318      4.558857
  H      -9.712224     -3.952480      5.112839
  H      -9.571806     -5.513084      5.941631
  H      -8.697530     -4.976958      3.015941
  H      -8.625337     -6.543369      3.835392
  H      -7.125642     -5.556067      5.563400
  H      -7.695517     -3.062389      4.031908
  H      -5.979377     -3.264749      4.214921
  H      -6.571586     -3.705694      6.695953
  H      -7.294911     -1.022576      4.278966
  H      -7.073726      1.352920      4.879888
  H      -6.616722      2.047354      7.220867
  H      -6.220678      1.740168      9.495898
  H      -6.623241     -2.110521      8.408240
  H      -0.692229     -5.314396      7.408123
  H      -1.362796     -4.562664      8.868815
  H       0.032655     -3.836308      8.057596
  H      -2.007710     -2.525495      7.571084
  H      -1.338689     -3.200668      6.089324
  H      -3.849561     -3.147345      6.376978
  H      -3.392994     -5.554046      8.219673
  H      -4.057147     -3.969834      8.681670
  H      -5.080470     -5.395307      6.398664
  H      -4.483471     -7.664410      7.626297
  H      -5.800945     -9.491550      8.694169
  H      -8.021426     -9.027599      9.686916
  H      -9.873570     -7.719947     10.307420
  H      -7.605080     -4.864535      8.588111
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.406848000819
  N      -3.455622     -3.988751      2.139925
  C      -2.918577     -5.097119      1.351555
  C      -2.479387     -6.211752      2.299245
  N      -3.545207     -6.500214      3.305820
  C      -4.668174     -7.307601      2.740647
  C      -5.962743     -7.048389      3.513562
  N      -6.083750     -5.610854      3.711383
  Mo     -4.390421     -4.613811      3.799617
  N      -3.328191     -4.866939      5.466427
  C      -2.433746     -6.035341      5.477596
  C      -2.998726     -7.113100      4.557044
  H      -2.337399     -6.477924      6.486539
  H      -1.405738     -5.760889      5.166538
  H      -3.843096     -7.606564      5.059496
  H      -2.246510     -7.883673      4.311039
  H      -6.798509     -7.471232      2.925055
  H      -5.962908     -7.591429      4.483623
  H      -4.798693     -6.983852      1.699487
  H      -4.407640     -8.381755      2.742961
  H      -2.031050     -4.804241      0.757463
  H      -3.657857     -5.488126      0.618433
  H      -1.601212     -5.870257      2.865501
  H      -2.205440     -7.131367      1.752240
  C      -3.296373     -0.873839     -0.124034
  C      -2.935617     -2.267421      0.385814
  C      -3.958212     -2.844267      1.379607
  C      -5.351166     -3.164198      0.728738
  N      -6.394173     -2.227121      1.114171
  C      -6.862048     -1.159549      0.378008
  C      -6.834805     -1.121409     -1.032884
  C      -7.369425     -0.025505     -1.707882
  C      -7.944063      1.051316     -1.031544
  C      -7.975850      1.016808      0.371617
  S      -8.681177      2.325558      1.341200
  C      -7.438856     -0.068440      1.064028
  C      -9.711543     -4.992175      4.901112
  C      -8.584812     -5.421384      3.960685
  C      -7.191374     -5.109526      4.523409
  C      -6.958605     -3.586792      4.682607
  N      -7.089274     -3.123551      6.031269
  C      -6.935611     -1.772184      6.315118
  C      -7.019507     -0.766047      5.330774
  C      -6.882589      0.574782      5.692696
  C      -6.643419      0.953703      7.012149
  C      -6.547363     -0.046578      7.994538
  S      -6.231338      0.324113      9.700439
  C      -6.696212     -1.390555      7.650955
  C      -0.958209     -4.282551      7.876723
  C      -1.898618     -3.420754      7.029372
  C      -3.278783     -4.000399      6.650697
  C      -3.996794     -4.675854      7.840694
  N      -5.326242     -5.091144      7.358508
  C      -5.979027     -6.156662      8.059850
  C      -5.434260     -7.448453      8.131007
  C      -6.156425     -8.471460      8.745895
  C      -7.421314     -8.231284      9.285715
  C      -7.968985     -6.942764      9.215868
  S      -9.583370     -6.541249      9.821933
  C      -7.237089     -5.908817      8.614063
  H      -2.510814     -0.478927     -0.784285
  H      -3.419239     -0.169677      0.713289
  H      -4.238745     -0.872018     -0.690304
  H      -1.959773     -2.233984      0.897527
  H      -2.820789     -2.958163     -0.466919
  H      -4.153043     -2.059943      2.134741
  H      -5.302866     -3.221801     -0.366575
  H      -5.647930     -4.159247      1.102921
  H      -6.434042     -2.082348      2.120448
  H      -6.414198     -1.950971     -1.600226
  H      -7.341622     -0.012728     -2.799529
  H      -8.361493      1.896161     -1.579529
  H      -8.958718      3.147201      0.303531
  H      -7.451784     -0.077212      2.158033
  H     -10.694264     -5.262397      4.489601
  H      -9.704768     -3.906142      5.071785
  H      -9.610202     -5.478151      5.885035
  H      -8.686833     -4.932392      2.976525
  H      -8.655564     -6.506578      3.782629
  H      -7.156146     -5.568335      5.535138
  H      -7.657074     -3.049007      4.020324
  H      -5.949882     -3.277111      4.222792
  H      -6.577549     -3.740194      6.692263
  H      -7.204952     -1.021058      4.288832
  H      -6.955074      1.343485      4.920242
  H      -6.530864      2.005571      7.276162
  H      -6.171655      1.667329      9.554271
  H      -6.632070     -2.164334      8.419562
  H      -0.696035     -5.232877      7.392870
  H      -1.395979     -4.516961      8.857975
  H      -0.018480     -3.741597      8.062237
  H      -2.085406     -2.481183      7.575433
  H      -1.400243     -3.131564      6.089655
  H      -3.907727     -3.136451      6.369089
  H      -3.408820     -5.537565      8.208139
  H      -4.098180     -3.965780      8.676699
  H      -5.111527     -5.410610      6.395971
  H      -4.452013     -7.648056      7.697503
  H      -5.738052     -9.478618      8.797261
  H      -7.981743     -9.044287      9.749658
  H      -9.874323     -7.769356     10.309461
  H      -7.656158     -4.903478      8.540208
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.407434849688
  N      -3.476885     -4.007674      2.125497
  C      -2.951242     -5.123051      1.339397
  C      -2.504169     -6.231382      2.290176
  N      -3.559228     -6.507800      3.310864
  C      -4.684984     -7.326097      2.766332
  C      -5.974457     -7.055913      3.543132
  N      -6.102302     -5.613655      3.704021
  Mo     -4.408385     -4.617023      3.794349
  N      -3.342654     -4.852609      5.460109
  C      -2.436179     -6.012260      5.470599
  C      -3.000246     -7.103201      4.565210
  H      -2.323353     -6.445523      6.481870
  H      -1.414985     -5.730114      5.144369
  H      -3.837816     -7.596712      5.078927
  H      -2.244737     -7.871595      4.322314
  H      -6.813213     -7.500469      2.975347
  H      -5.960350     -7.570821      4.528391
  H      -4.822841     -7.018863      1.720978
  H      -4.422497     -8.399465      2.784039
  H      -2.069931     -4.835968      0.733556
  H      -3.699456     -5.517471      0.617050
  H      -1.617675     -5.888241      2.842318
  H      -2.240267     -7.156542      1.747679
  C      -3.274293     -0.898440     -0.144799
  C      -2.925822     -2.292692      0.372000
  C      -3.960062     -2.856456      1.361384
  C      -5.352216     -3.156213      0.699945
  N      -6.389659     -2.217095      1.094356
  C      -6.846385     -1.141158      0.362547
  C      -6.815078     -1.098474     -1.048229
  C      -7.336942      0.004583     -1.721356
  C      -7.903607      1.084467     -1.043332
  C      -7.939001      1.046057      0.359512
  S      -8.635291      2.358194      1.331004
  C      -7.413319     -0.045918      1.050146
  C      -9.735794     -4.967503      4.858923
  C      -8.600908     -5.402544      3.931191
  C      -7.211314     -5.103219      4.510527
  C      -6.974070     -3.581701      4.677461
  N      -7.100488     -3.130230      6.031620
  C      -6.945996     -1.781489      6.327750
  C      -7.031725     -0.766137      5.353630
  C      -6.895912      0.571250      5.729284
  C      -6.656029      0.937398      7.051905
  C      -6.555692     -0.072572      8.023970
  S      -6.236212      0.281038      9.732658
  C      -6.703576     -1.413023      7.666918
  C      -0.968641     -4.234417      7.852356
  C      -1.931618     -3.383841      7.019180
  C      -3.303208     -3.986151      6.644062
  C      -4.005118     -4.674196      7.835708
  N      -5.331774     -5.109219      7.363987
  C      -5.966548     -6.177792      8.077889
  C      -5.388927     -7.452646      8.184060
  C      -6.089704     -8.479251      8.817271
  C      -7.365008     -8.259078      9.341124
  C      -7.945784     -6.987760      9.234641
  S      -9.573498     -6.613498      9.822178
  C      -7.236084     -5.949861      8.613363
  H      -2.483549     -0.511643     -0.803636
  H      -3.394942     -0.190133      0.689334
  H      -4.214729     -0.891612     -0.714470
  H      -1.952307     -2.264254      0.888310
  H      -2.812660     -2.987549     -0.477541
  H      -4.148443     -2.069584      2.115299
  H      -5.298815     -3.191669     -0.396080
  H      -5.655400     -4.156102      1.053083
  H      -6.434081     -2.081779      2.101870
  H      -6.402066     -1.930659     -1.617334
  H      -7.306267      0.020325     -2.812874
  H      -8.312356      1.934545     -1.589736
  H      -8.894885      3.189122      0.296131
  H      -7.427166     -0.056714      2.143478
  H     -10.715391     -5.225095      4.432337
  H      -9.720030     -3.882536      5.036027
  H      -9.653277     -5.460116      5.841363
  H      -8.686741     -4.909401      2.947771
  H      -8.677197     -6.486570      3.747917
  H      -7.188268     -5.567190      5.520363
  H      -7.676275     -3.038536      4.023405
  H      -5.969233     -3.263172      4.217669
  H      -6.586733     -3.751759      6.687296
  H      -7.215339     -1.010327      4.308622
  H      -6.971221      1.347813      4.964973
  H      -6.545964      1.986884      7.326274
  H      -6.171503      1.625335      9.599398
  H      -6.634582     -2.194967      8.426653
  H      -0.683465     -5.170218      7.353609
  H      -1.398415     -4.494549      8.830663
  H      -0.042587     -3.672699      8.044859
  H      -2.132892     -2.452881      7.574984
  H      -1.445373     -3.076748      6.078846
  H      -3.945370     -3.130995      6.364921
  H      -3.401787     -5.527463      8.198062
  H      -4.111921     -3.967596      8.673856
  H      -5.127177     -5.429279      6.400164
  H      -4.397888     -7.636281      7.763691
  H      -5.645744     -9.473505      8.896833
  H      -7.907284     -9.074587      9.821911
  H      -9.837376     -7.838435     10.332500
  H      -7.679906     -4.957569      8.512399
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.407943196137
  N      -3.498060     -4.023923      2.116447
  C      -2.976403     -5.143812      1.334881
  C      -2.524261     -6.244400      2.290953
  N      -3.574688     -6.511503      3.318346
  C      -4.698309     -7.340505      2.784216
  C      -5.988363     -7.065887      3.557118
  N      -6.123252     -5.621383      3.693988
  Mo     -4.432840     -4.619739      3.789010
  N      -3.366543     -4.834918      5.455391
  C      -2.450383     -5.986854      5.470806
  C      -3.010694     -7.090158      4.578406
  H      -2.327483     -6.410698      6.484887
  H      -1.433901     -5.699453      5.134675
  H      -3.845313     -7.582057      5.098479
  H      -2.251701     -7.857476      4.342702
  H      -6.825945     -7.523980      2.998649
  H      -5.969543     -7.564590      4.550750
  H      -4.837340     -7.044184      1.735804
  H      -4.431418     -8.412429      2.812998
  H      -2.098842     -4.859899      0.722243
  H      -3.728235     -5.543566      0.618997
  H      -1.633949     -5.897991      2.834909
  H      -2.264794     -7.174482      1.754744
  C      -3.241916     -0.916779     -0.152112
  C      -2.911346     -2.314366      0.367695
  C      -3.960918     -2.866646      1.347731
  C      -5.349176     -3.147974      0.670571
  N      -6.385189     -2.210552      1.072759
  C      -6.835369     -1.125795      0.349965
  C      -6.802927     -1.071457     -1.060447
  C      -7.319463      0.039411     -1.724641
  C      -7.882762      1.115693     -1.037831
  C      -7.919324      1.065639      0.364584
  S      -8.612987      2.371266      1.346614
  C      -7.397680     -0.033879      1.046473
  C      -9.762057     -4.952305      4.815642
  C      -8.619751     -5.390782      3.898929
  C      -7.233741     -5.105256      4.494863
  C      -6.989301     -3.585813      4.671065
  N      -7.101455     -3.143069      6.029671
  C      -6.936352     -1.797420      6.331098
  C      -7.018348     -0.777527      5.360913
  C      -6.870787      0.557216      5.741818
  C      -6.622983      0.916225      7.064898
  C      -6.525913     -0.098505      8.032640
  S      -6.197011      0.246189      9.741360
  C      -6.685509     -1.436220      7.670930
  C      -0.995194     -4.172066      7.831002
  C      -1.981130     -3.336341      7.009572
  C      -3.341465     -3.965183      6.636350
  C      -4.028638     -4.662552      7.830454
  N      -5.348301     -5.126197      7.367404
  C      -5.961414     -6.198263      8.095955
  C      -5.348737     -7.453158      8.238082
  C      -6.026295     -8.484151      8.889126
  C      -7.312330     -8.287994      9.396228
  C      -7.928262     -7.037069      9.253248
  S      -9.569728     -6.695262      9.822289
  C      -7.242754     -5.994461      8.612752
  H      -2.442992     -0.538272     -0.806005
  H      -3.360326     -0.206777      0.680958
  H      -4.178580     -0.900110     -0.727813
  H      -1.941791     -2.294931      0.891805
  H      -2.798038     -3.010314     -0.480985
  H      -4.146753     -2.077724      2.099918
  H      -5.286421     -3.161212     -0.425340
  H      -5.659698     -4.153711      0.999311
  H      -6.433967     -2.086259      2.081637
  H      -6.394206     -1.901091     -1.636364
  H      -7.288172      0.064261     -2.816019
  H      -8.288780      1.971511     -1.577361
  H      -8.860356      3.215976      0.319879
  H      -7.411179     -0.053467      2.139755
  H     -10.738467     -5.196032      4.373746
  H      -9.738334     -3.869004      5.002730
  H      -9.698207     -5.454405      5.794573
  H      -8.689340     -4.890307      2.918109
  H      -8.702124     -6.472945      3.707564
  H      -7.223718     -5.575757      5.502032
  H      -7.698201     -3.035915      4.030383
  H      -5.988383     -3.265247      4.205324
  H      -6.590403     -3.771605      6.680567
  H      -7.206326     -1.016216      4.315365
  H      -6.943506      1.337847      4.981298
  H      -6.504554      1.963845      7.343057
  H      -6.117467      1.590113      9.612026
  H      -6.619188     -2.222480      8.426554
  H      -0.685754     -5.092339      7.318112
  H      -1.417169     -4.458034      8.805522
  H      -0.084544     -3.588314      8.031384
  H      -2.199330     -2.413584      7.572907
  H      -1.506466     -3.012114      6.069025
  H      -3.997735     -3.121439      6.355619
  H      -3.407852     -5.501820      8.196008
  H      -4.147221     -3.954732      8.666093
  H      -5.149946     -5.448714      6.403337
  H      -4.349064     -7.618199      7.830954
  H      -5.555052     -9.463108      8.996933
  H      -7.835189     -9.106392      9.893452
  H      -9.803220     -7.916452     10.355949
  H      -7.712970     -5.017430      8.485516
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.408443204342
  N      -3.523543     -4.043223      2.103429
  C      -3.005529     -5.168136      1.327157
  C      -2.547576     -6.259480      2.289623
  N      -3.593492     -6.515777      3.324058
  C      -4.715217     -7.355204      2.800052
  C      -6.005997     -7.078401      3.569993
  N      -6.145963     -5.632638      3.689597
  Mo     -4.459724     -4.622983      3.782434
  N      -3.386832     -4.815402      5.446106
  C      -2.463543     -5.961838      5.466363
  C      -3.024277     -7.077486      4.589645
  H      -2.329718     -6.375294      6.483289
  H      -1.451984     -5.672253      5.117811
  H      -3.857004     -7.564317      5.117480
  H      -2.264171     -7.846099      4.361504
  H      -6.842075     -7.544541      3.016040
  H      -5.986927     -7.568031      4.568238
  H      -4.856212     -7.066595      1.749713
  H      -4.443595     -8.425538      2.836390
  H      -2.132047     -4.887708      0.707354
  H      -3.760852     -5.574494      0.618510
  H      -1.653829     -5.908979      2.825242
  H      -2.292327     -7.195179      1.761271
  C      -3.207861     -0.941685     -0.165239
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  N      -6.381873     -2.200726      1.053851
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  C      -7.286405      0.084408     -1.725085
  C      -7.836548      1.162271     -1.030156
  C      -7.873790      1.102161      0.371684
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  C      -9.797504     -4.964456      4.760988
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  C      -7.022150     -3.594155      4.656330
  N      -7.122917     -3.160268      6.019720
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  C      -7.019761     -0.789232      5.374225
  C      -6.860725      0.540049      5.769038
  C      -6.611782      0.883508      7.095988
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  S      -6.196662      0.183261      9.766135
  C      -6.696957     -1.474224      7.678141
  C      -1.009491     -4.107422      7.791613
  C      -2.021423     -3.285440      6.987917
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  N      -5.351536     -5.138067      7.373657
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  C      -5.298346     -7.440961      8.308861
  C      -5.955024     -8.471029      8.982350
  C      -7.251443     -8.295751      9.470163
  C      -7.899275     -7.066876      9.284679
  S      -9.554562     -6.754325      9.830106
  C      -7.235209     -6.024573      8.621381
  H      -2.401658     -0.575708     -0.817386
  H      -3.317035     -0.229391      0.667140
  H      -4.142756     -0.910732     -0.743265
  H      -1.933203     -2.338129      0.885031
  H      -2.792532     -3.040831     -0.492539
  H      -4.143044     -2.086950      2.079439
  H      -5.279912     -3.129248     -0.455027
  H      -5.669396     -4.149693      0.943615
  H      -6.430341     -2.087214      2.064266
  H      -6.386602     -1.868575     -1.651233
  H      -7.254367      0.117490     -2.816219
  H      -8.232407      2.026835     -1.563264
  H      -8.779834      3.267978      0.345094
  H      -7.377254     -0.035267      2.137996
  H     -10.766768     -5.202113      4.300380
  H      -9.775566     -3.882437      4.956634
  H      -9.752732     -5.474171      5.736800
  H      -8.693921     -4.893819      2.881975
  H      -8.719713     -6.480597      3.664028
  H      -7.266024     -5.581650      5.486509
  H      -7.739326     -3.041242      4.028088
  H      -6.024392     -3.275532      4.182771
  H      -6.623814     -3.800200      6.668147
  H      -7.208032     -1.016292      4.326147
  H      -6.925478      1.329400      5.016756
  H      -6.484390      1.927071      7.385076
  H      -6.100134      1.527141      9.648695
  H      -6.639733     -2.269690      8.425140
  H      -0.681591     -5.011126      7.261189
  H      -1.417999     -4.419675      8.763756
  H      -0.112755     -3.503880      7.995517
  H      -2.253070     -2.371240      7.559989
  H      -1.563093     -2.944404      6.045203
  H      -4.042320     -3.108556      6.341137
  H      -3.399634     -5.467314      8.192500
  H      -4.167246     -3.932494      8.653418
  H      -5.163615     -5.467281      6.409476
  H      -4.290313     -7.590473      7.917119
  H      -5.458730     -9.433235      9.123349
  H      -7.757375     -9.113013      9.986411
  H      -9.760770     -7.968054     10.391263
  H      -7.729565     -5.064059      8.462985
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.408912259788
  N      -3.548096     -4.060986      2.093697
  C      -3.027139     -5.188470      1.324381
  C      -2.567477     -6.270930      2.294953
  N      -3.614468     -6.518810      3.330430
  C      -4.730984     -7.366911      2.809767
  C      -6.025464     -7.091335      3.572975
  N      -6.171447     -5.646119      3.683469
  Mo     -4.490449     -4.627361      3.773659
  N      -3.415082     -4.796976      5.436770
  C      -2.486904     -5.938662      5.465958
  C      -3.046727     -7.065160      4.603052
  H      -2.347122     -6.341565      6.486217
  H      -1.478004     -5.649105      5.109765
  H      -3.880859     -7.544711      5.135514
  H      -2.286149     -7.836564      4.385486
  H      -6.857502     -7.562223      3.016673
  H      -6.010833     -7.578353      4.572499
  H      -4.870335     -7.084004      1.757675
  H      -4.453303     -8.435398      2.852339
  H      -2.154332     -4.909559      0.703082
  H      -3.780690     -5.601912      0.617722
  H      -1.674181     -5.915503      2.828031
  H      -2.311530     -7.211360      1.775306
  C      -3.167715     -0.957364     -0.161513
  C      -2.884964     -2.366632      0.354971
  C      -3.965865     -2.891767      1.316518
  C      -5.346084     -3.130574      0.609802
  N      -6.376997     -2.196498      1.032881
  C      -6.801691     -1.084141      0.335539
  C      -6.758590     -0.996008     -1.073016
  C      -7.248925      0.140428     -1.713198
  C      -7.796501      1.210269     -1.003650
  C      -7.842986      1.127131      0.396702
  S      -8.519644      2.420129      1.406777
  C      -7.345995      0.001742      1.054856
  C      -9.832106     -4.986746      4.723635
  C      -8.665620     -5.414388      3.833554
  C      -7.294274     -5.126915      4.464467
  C      -7.058151     -3.606707      4.645633
  N      -7.131604     -3.178410      6.012157
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  C      -7.015484     -0.808393      5.370152
  C      -6.838943      0.518705      5.764210
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  C      -6.489187     -0.168901      8.044890
  S      -6.141713      0.152399      9.755021
  C      -6.677662     -1.498833      7.670501
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  C      -4.063476     -4.625149      7.812327
  N      -5.365544     -5.153710      7.374734
  C      -5.932385     -6.221470      8.146845
  C      -5.252913     -7.428508      8.375486
  C      -5.886390     -8.458824      9.070508
  C      -7.193585     -8.310295      9.537899
  C      -7.875923     -7.107520      9.310372
  S      -9.545307     -6.830359      9.831949
  C      -7.235790     -6.064543      8.624708
  H      -2.352250     -0.600658     -0.807383
  H      -3.270699     -0.247252      0.673577
  H      -4.098731     -0.909318     -0.744776
  H      -1.922628     -2.377015      0.892641
  H      -2.778453     -3.059834     -0.496913
  H      -4.142573     -2.097323      2.064722
  H      -5.263708     -3.099432     -0.484357
  H      -5.674017     -4.147699      0.884268
  H      -6.427306     -2.097831      2.044950
  H      -6.362947     -1.819853     -1.666141
  H      -7.209781      0.191665     -2.803449
  H      -8.184057      2.085865     -1.524836
  H      -8.727872      3.301894      0.402650
  H      -7.363819     -0.042174      2.146997
  H     -10.796339     -5.219419      4.249782
  H      -9.813399     -3.906433      4.929684
  H      -9.799415     -5.505922      5.694603
  H      -8.708304     -4.902512      2.857248
  H      -8.740122     -6.494511      3.629814
  H      -7.303274     -5.593715      5.473239
  H      -7.791113     -3.052583      4.037237
  H      -6.070850     -3.286224      4.149599
  H      -6.633740     -3.824588      6.654027
  H      -7.215834     -1.034012      4.323880
  H      -6.902082      1.309471      5.013225
  H      -6.431625      1.900299      7.377789
  H      -6.031693      1.495178      9.636301
  H      -6.623512     -2.295603      8.415951
  H      -0.692734     -4.923321      7.210178
  H      -1.432786     -4.369808      8.725471
  H      -0.156392     -3.411097      7.960180
  H      -2.324443     -2.324888      7.544366
  H      -1.634247     -2.874879      6.021235
  H      -4.100892     -3.098243      6.322931
  H      -3.404696     -5.428699      8.190664
  H      -4.205820     -3.908573      8.636967
  H      -5.182874     -5.489408      6.411995
  H      -4.235682     -7.558657      8.001217
  H      -5.362547     -9.400817      9.244896
  H      -7.680899     -9.127579     10.071844
  H      -9.721121     -8.034981     10.422380
  H      -7.756425     -5.123619      8.435797
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.409359037716
  N      -3.577803     -4.079296      2.080115
  C      -3.048565     -5.208499      1.319534
  C      -2.586722     -6.281249      2.299864
  N      -3.636119     -6.522501      3.335204
  C      -4.746404     -7.380474      2.817755
  C      -6.044526     -7.108854      3.576590
  N      -6.197402     -5.665066      3.681978
  Mo     -4.523357     -4.633348      3.762337
  N      -3.442913     -4.778268      5.423677
  C      -2.510175     -5.915649      5.462576
  C      -3.070324     -7.053511      4.614827
  H      -2.363997     -6.306441      6.486537
  H      -1.503871     -5.627120      5.098340
  H      -3.906213     -7.523611      5.153248
  H      -2.310369     -7.828814      4.408675
  H      -6.871876     -7.584687      3.016960
  H      -6.033465     -7.595121      4.576338
  H      -4.885964     -7.103774      1.764061
  H      -4.461124     -8.446694      2.866150
  H      -2.175178     -4.929052      0.699573
  H      -3.796980     -5.631060      0.612688
  H      -1.696103     -5.918198      2.832144
  H      -2.326640     -7.225861      1.789993
  C      -3.129883     -0.973547     -0.157605
  C      -2.874454     -2.391179      0.350239
  C      -3.971878     -2.905502      1.299204
  C      -5.345652     -3.125290      0.575975
  N      -6.376529     -2.196094      1.010593
  C      -6.784927     -1.065447      0.332803
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  C      -7.202927      0.204480     -1.694544
  C      -7.744327      1.266035     -0.967992
  C      -7.802603      1.155623      0.429983
  S      -8.473211      2.435272      1.461052
  C      -7.323159      0.011838      1.069223
  C      -9.870855     -5.018776      4.677377
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  C      -7.328964     -5.146127      4.449084
  C      -7.096901     -3.624857      4.629713
  N      -7.148758     -3.201163      5.998143
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  C      -7.003816     -0.830747      5.366518
  C      -6.807450      0.492128      5.764596
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  C      -6.465058     -0.209064      8.042300
  S      -6.111956      0.101495      9.753645
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  C      -1.064309     -3.954374      7.703564
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  C      -4.083555     -4.604304      7.799387
  N      -5.374397     -5.168116      7.375281
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  C      -5.816721     -8.429707      9.177036
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  C      -7.851031     -7.135672      9.340276
  S      -9.534847     -6.892211      9.831815
  C      -7.233181     -6.097639      8.627205
  H      -2.305240     -0.626564     -0.797045
  H      -3.224870     -0.267584      0.681923
  H      -4.057150     -0.905253     -0.745089
  H      -1.917258     -2.420978      0.896519
  H      -2.770441     -3.078848     -0.506420
  H      -4.146932     -2.109303      2.045846
  H      -5.252030     -3.071377     -0.516427
  H      -5.681872     -4.147097      0.820452
  H      -6.427432     -2.115576      2.024509
  H      -6.338392     -1.766044     -1.679530
  H      -7.154490      0.277084     -2.783197
  H      -8.118402      2.155879     -1.474673
  H      -8.655362      3.342830      0.474948
  H      -7.349314     -0.052509      2.160019
  H     -10.828390     -5.246751      4.187803
  H      -9.856534     -3.940466      4.894343
  H      -9.852073     -5.548067      5.642990
  H      -8.722225     -4.920359      2.826695
  H      -8.759328     -6.516818      3.590769
  H      -7.346982     -5.606959      5.460562
  H      -7.839369     -3.068335      4.034783
  H      -6.118109     -3.307700      4.111062
  H      -6.658934     -3.856410      6.636247
  H      -7.208750     -1.051339      4.319990
  H      -6.859471      1.286318      5.016420
  H      -6.376469      1.861396      7.382853
  H      -5.983634      1.442972      9.638795
  H      -6.632789     -2.334702      8.406319
  H      -0.703188     -4.827435      7.144196
  H      -1.437268     -4.309758      8.675188
  H      -0.196277     -3.309523      7.904204
  H      -2.396969     -2.274880      7.520207
  H      -1.711515     -2.799912      5.985977
  H      -4.161805     -3.089172      6.300817
  H      -3.404026     -5.387259      8.183778
  H      -4.239329     -3.883365      8.617807
  H      -5.197870     -5.513799      6.415392
  H      -4.177711     -7.516268      8.103097
  H      -5.265845     -9.347559      9.392187
  H      -7.605024     -9.121076     10.174619
  H      -9.682348     -8.080858     10.460989
  H      -7.779289     -5.179997      8.399650
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.409757510442
  N      -3.604992     -4.095342      2.065363
  C      -3.062948     -5.224631      1.314466
  C      -2.600007     -6.288316      2.304724
  N      -3.653613     -6.526064      3.337223
  C      -4.755933     -7.394213      2.821415
  C      -6.058338     -7.128201      3.575625
  N      -6.219932     -5.686138      3.678755
  Mo     -4.553678     -4.640233      3.747708
  N      -3.471530     -4.762023      5.409332
  C      -2.533569     -5.894279      5.458520
  C      -3.091577     -7.042747      4.623823
  H      -2.382279     -6.273035      6.486247
  H      -1.529342     -5.605686      5.088716
  H      -3.929316     -7.504092      5.167071
  H      -2.331735     -7.821326      4.429559
  H      -6.879947     -7.610298      3.012471
  H      -6.049211     -7.613688      4.575646
  H      -4.895493     -7.124813      1.765844
  H      -4.462469     -8.457972      2.876447
  H      -2.187262     -4.942346      0.699365
  H      -3.803016     -5.656612      0.604474
  H      -1.714112     -5.916466      2.838650
  H      -2.332901     -7.235746      1.803925
  C      -3.093494     -0.984846     -0.149670
  C      -2.862729     -2.410519      0.347496
  C      -3.976611     -2.917506      1.281481
  C      -5.342585     -3.122358      0.540305
  N      -6.377412     -2.201902      0.985826
  C      -6.770146     -1.051665      0.332235
  C      -6.697528     -0.900751     -1.069853
  C      -7.155330      0.272100     -1.667064
  C      -7.698235      1.318765     -0.920320
  C      -7.773906      1.173449      0.473657
  S      -8.448865      2.430893      1.529185
  C      -7.310080      0.010444      1.089213
  C      -9.903836     -5.052910      4.637439
  C      -8.714505     -5.460979      3.769868
  C      -7.359619     -5.169410      4.433844
  C      -7.130405     -3.647204      4.618289
  N      -7.158151     -3.228343      5.987972
  C      -6.941116     -1.898160      6.312510
  C      -6.993131     -0.859064      5.360313
  C      -6.778469      0.461016      5.757942
  C      -6.491972      0.786692      7.082319
  C      -6.428582     -0.247245      8.032503
  S      -6.059873      0.057043      9.741901
  C      -6.655745     -1.569864      7.654385
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  C      -2.190574     -3.116718      6.902088
  C      -3.497321     -3.865808      6.565562
  C      -4.106016     -4.585715      7.785734
  N      -5.385914     -5.180886      7.373026
  C      -5.912037     -6.231401      8.195671
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  C      -5.764515     -8.391185      9.280205
  C      -7.092327     -8.291917      9.699530
  C      -7.836655     -7.151719      9.367830
  S      -9.532149     -6.936366      9.831790
  C      -7.237550     -6.123225      8.625453
  H      -2.259649     -0.644779     -0.780738
  H      -3.184026     -0.284879      0.695296
  H      -4.015856     -0.897737     -0.742617
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  H      -2.758323     -3.091485     -0.514407
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  H      -5.237826     -3.044993     -0.549795
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  H      -6.432208     -2.143822      2.001365
  H      -6.304265     -1.704374     -1.691609
  H      -7.093303      0.371765     -2.752861
  H      -8.060163      2.223661     -1.408782
  H      -8.606356      3.367259      0.565987
  H      -7.349985     -0.080635      2.177769
  H     -10.855953     -5.273495      4.134178
  H      -9.891501     -3.977521      4.868806
  H      -9.896297     -5.595360      5.595641
  H      -8.736056     -4.936123      2.799686
  H      -8.776530     -6.538670      3.550578
  H      -7.385942     -5.628659      5.445987
  H      -7.883450     -3.088467      4.038149
  H      -6.164003     -3.327567      4.074068
  H      -6.669806     -3.889936      6.620579
  H      -7.207156     -1.077443      4.315121
  H      -6.825964      1.256338      5.010725
  H      -6.318961      1.822678      7.374818
  H      -5.919424      1.397351      9.627935
  H      -6.620414     -2.370756      8.396388
  H      -0.717175     -4.736223      7.077105
  H      -1.442113     -4.251378      8.623397
  H      -0.238020     -3.212942      7.844327
  H      -2.470543     -2.230659      7.496683
  H      -1.791724     -2.729241      5.950205
  H      -4.223110     -3.083670      6.278485
  H      -3.407391     -5.349272      8.174811
  H      -4.275252     -3.861253      8.598249
  H      -5.212943     -5.537913      6.416832
  H      -4.135427     -7.471779      8.198900
  H      -5.190811     -9.284320      9.535840
  H      -7.547032     -9.098289     10.277008
  H      -9.656534     -8.105567     10.500964
  H      -7.804653     -5.229118      8.358801
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.410125612648
  N      -3.634764     -4.110965      2.050934
  C      -3.079338     -5.240006      1.309374
  C      -2.614497     -6.295567      2.308203
  N      -3.670348     -6.531878      3.339115
  C      -4.765557     -7.411209      2.828190
  C      -6.070755     -7.150187      3.580690
  N      -6.241247     -5.709562      3.679668
  Mo     -4.583424     -4.649306      3.734507
  N      -3.500639     -4.749140      5.396869
  C      -2.555287     -5.874948      5.454111
  C      -3.109011     -7.034429      4.631249
  H      -2.396949     -6.242090      6.484954
  H      -1.554247     -5.583632      5.077977
  H      -3.946335     -7.490164      5.179864
  H      -2.347800     -7.814129      4.446871
  H      -6.887716     -7.640827      3.017943
  H      -6.059433     -7.631470      4.582758
  H      -4.907369     -7.151321      1.770511
  H      -4.464495     -8.472507      2.891155
  H      -2.201334     -4.953953      0.699667
  H      -3.810879     -5.680910      0.596058
  H      -1.732873     -5.914730      2.842730
  H      -2.340616     -7.244855      1.814796
  C      -3.061032     -0.996014     -0.140530
  C      -2.853470     -2.428959      0.345952
  C      -3.983620     -2.928447      1.264466
  C      -5.341121     -3.119285      0.505082
  N      -6.383316     -2.211342      0.961048
  C      -6.759364     -1.039649      0.336117
  C      -6.662536     -0.846819     -1.059302
  C      -7.105703      0.345450     -1.628463
  C      -7.657528      1.371326     -0.859802
  C      -7.757512      1.184268      0.527718
  S      -8.446973      2.411670      1.609120
  C      -7.308600      0.001320      1.115536
  C      -9.935056     -5.077297      4.593444
  C      -8.735627     -5.478642      3.736874
  C      -7.389554     -5.191274      4.419043
  C      -7.155722     -3.668994      4.604712
  N      -7.168584     -3.248780      5.973564
  C      -6.931213     -1.921219      6.295475
  C      -6.965506     -0.884212      5.340418
  C      -6.728437      0.433239      5.734436
  C      -6.435831      0.756850      7.057976
  C      -6.389562     -0.275625      8.010747
  S      -6.013374      0.025893      9.719008
  C      -6.640075     -1.595197      7.636473
  C      -1.123581     -3.802061      7.601600
  C      -2.251102     -3.065319      6.873142
  C      -3.541218     -3.846392      6.547675
  C      -4.129513     -4.570808      7.775448
  N      -5.397570     -5.198268      7.373808
  C      -5.907169     -6.238715      8.219138
  C      -5.136358     -7.344235      8.611415
  C      -5.711981     -8.350023      9.387768
  C      -7.050005     -8.278763      9.779306
  C      -7.824303     -7.177355      9.389777
  S      -9.533072     -6.997293      9.818507
  C      -7.244188     -6.159179      8.618785
  H      -2.218374     -0.662205     -0.763113
  H      -3.148340     -0.302191      0.709769
  H      -3.978198     -0.891260     -0.738896
  H      -1.909559     -2.494274      0.912212
  H      -2.748628     -3.103735     -0.520698
  H      -4.162958     -2.131266      2.008874
  H      -5.225709     -3.015715     -0.581834
  H      -5.685733     -4.149780      0.688815
  H      -6.446442     -2.179900      1.977675
  H      -6.261726     -1.633092     -1.698186
  H      -7.024772      0.477338     -2.709572
  H      -8.007607      2.292036     -1.326851
  H      -8.579547      3.379544      0.673692
  H      -7.368868     -0.122715      2.199898
  H     -10.881555     -5.287523      4.075546
  H      -9.920668     -4.004910      4.838547
  H      -9.941299     -5.632025      5.544603
  H      -8.746049     -4.947432      2.769979
  H      -8.794064     -6.554764      3.508575
  H      -7.428335     -5.648773      5.431683
  H      -7.911515     -3.106578      4.030872
  H      -6.197269     -3.351246      4.042009
  H      -6.686976     -3.915092      6.607255
  H      -7.182382     -1.102350      4.295747
  H      -6.762895      1.227099      4.984960
  H      -6.244867      1.790435      7.347855
  H      -5.852111      1.363620      9.602661
  H      -6.617522     -2.394331      8.381037
  H      -0.732039     -4.645399      7.017748
  H      -1.450706     -4.191825      8.576691
  H      -0.285268     -3.115707      7.790620
  H      -2.547996     -2.191141      7.477172
  H      -1.874951     -2.661835      5.918722
  H      -4.285858     -3.082910      6.259002
  H      -3.411045     -5.313834      8.167939
  H      -4.314062     -3.843722      8.582164
  H      -5.226018     -5.566572      6.422489
  H      -4.092705     -7.421253      8.301643
  H      -5.114580     -9.213427      9.687443
  H      -7.488765     -9.076983     10.379917
  H      -9.634525     -8.145113     10.527277
  H      -7.832980     -5.293445      8.308939
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.410490458412
  N      -3.663629     -4.125118      2.030370
  C      -3.093966     -5.254093      1.299134
  C      -2.627038     -6.301182      2.306490
  N      -3.684717     -6.536735      3.335324
  C      -4.772583     -7.427098      2.829816
  C      -6.079774     -7.171101      3.581520
  N      -6.259378     -5.731563      3.677219
  Mo     -4.610913     -4.656338      3.715493
  N      -3.530524     -4.737791      5.380854
  C      -2.578213     -5.857285      5.447047
  C      -3.124429     -7.026103      4.632738
  H      -2.415907     -6.214233      6.480857
  H      -1.579487     -5.562452      5.067638
  H      -3.961135     -7.479023      5.184409
  H      -2.360708     -7.805467      4.457778
  H      -6.892652     -7.670031      3.020204
  H      -6.064699     -7.648009      4.585793
  H      -4.917333     -7.176644      1.770210
  H      -4.464681     -8.486034      2.900403
  H      -2.213481     -4.963946      0.695361
  H      -3.816613     -5.704233      0.582611
  H      -1.749722     -5.911318      2.841407
  H      -2.346347     -7.251784      1.819634
  C      -3.023296     -1.010627     -0.140267
  C      -2.841072     -2.449830      0.337689
  C      -3.988807     -2.938758      1.240281
  C      -5.338467     -3.116773      0.462650
  N      -6.390035     -2.224276      0.929420
  C      -6.746430     -1.028522      0.338124
  C      -6.620172     -0.787605     -1.047336
  C      -7.047031      0.425562     -1.583782
  C      -7.610847      1.426500     -0.791615
  C      -7.739867      1.191984      0.586214
  S      -8.447078      2.384174      1.695118
  C      -7.307752     -0.012521      1.141665
  C      -9.961205     -5.111298      4.556347
  C      -8.753698     -5.501753      3.706228
  C      -7.416143     -5.215787      4.403645
  C      -7.182832     -3.693586      4.593718
  N      -7.180666     -3.276706      5.963151
  C      -6.927741     -1.951890      6.285464
  C      -6.953211     -0.914722      5.330637
  C      -6.698515      0.399918      5.723738
  C      -6.396119      0.719153      7.045875
  C      -6.358239     -0.313964      7.998319
  S      -5.968200     -0.018525      9.704247
  C      -6.627588     -1.630295      7.625382
  C      -1.152693     -3.738582      7.549254
  C      -2.303824     -3.021556      6.838757
  C      -3.581403     -3.827128      6.525725
  C      -4.150041     -4.550083      7.763048
  N      -5.408383     -5.204214      7.374614
  C      -5.905792     -6.230638      8.244129
  C      -5.108266     -7.292992      8.697017
  C      -5.667642     -8.285087      9.502153
  C      -7.015169     -8.242764      9.863419
  C      -7.816962     -7.185483      9.412078
  S      -9.538241     -7.044046      9.802965
  C      -7.253881     -6.180784      8.611077
  H      -2.170861     -0.685119     -0.753708
  H      -3.107886     -0.321759      0.714180
  H      -3.933920     -0.888419     -0.745116
  H      -1.904860     -2.532600      0.914253
  H      -2.736292     -3.120170     -0.532296
  H      -4.170283     -2.140040      1.982402
  H      -5.213523     -2.986529     -0.620518
  H      -5.683993     -4.152904      0.617520
  H      -6.463974     -2.223269      1.946055
  H      -6.208835     -1.552810     -1.704709
  H      -6.943144      0.594185     -2.657726
  H      -7.947317      2.364443     -1.233524
  H      -8.556449      3.384943      0.791922
  H      -7.392912     -0.174307      2.219267
  H     -10.903174     -5.314025      4.027761
  H      -9.946756     -4.042089      4.815159
  H      -9.974954     -5.677595      5.500230
  H      -8.758794     -4.963146      2.743429
  H      -8.805700     -6.576110      3.467653
  H      -7.464386     -5.674455      5.415385
  H      -7.947093     -3.130416      4.030962
  H      -6.236001     -3.368836      4.012463
  H      -6.701954     -3.948054      6.593596
  H      -7.175909     -1.130128      4.286705
  H      -6.727511      1.193997      4.974327
  H      -6.191219      1.750210      7.335087
  H      -5.789431      1.316908      9.588270
  H      -6.610553     -2.429172      8.370425
  H      -0.749282     -4.570641      6.957458
  H      -1.459116     -4.139055      8.526766
  H      -0.326626     -3.035740      7.731716
  H      -2.612001     -2.157702      7.451964
  H      -1.948518     -2.605390      5.881942
  H      -4.340482     -3.078992      6.235279
  H      -3.414192     -5.274208      8.158011
  H      -4.345912     -3.818914      8.563079
  H      -5.236722     -5.586258      6.429339
  H      -4.056440     -7.348924      8.411663
  H      -5.048665     -9.114634      9.849537
  H      -7.439208     -9.029355     10.489239
  H      -9.617576     -8.167016     10.553033
  H      -7.862104     -5.347004      8.254615
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.410880810102
  N      -3.692574     -4.141355      2.011331
  C      -3.114351     -5.271826      1.288201
  C      -2.644289     -6.311717      2.301545
  N      -3.699671     -6.545703      3.332127
  C      -4.783224     -7.446300      2.836395
  C      -6.090185     -7.192140      3.589727
  N      -6.276444     -5.753021      3.678283
  Mo     -4.636157     -4.666052      3.700015
  N      -3.557450     -4.730720      5.367259
  C      -2.596405     -5.842854      5.438375
  C      -3.135324     -7.021629      4.632896
  H      -2.427492     -6.190774      6.474148
  H      -1.601479     -5.542780      5.053019
  H      -3.968493     -7.475650      5.188866
  H      -2.367464     -7.798116      4.463714
  H      -6.901646     -7.699236      3.033975
  H      -6.068896     -7.661548      4.597579
  H      -4.932298     -7.206181      1.774916
  H      -4.470616     -8.503326      2.915211
  H      -2.232902     -4.980026      0.686996
  H      -3.832203     -5.728850      0.571360
  H      -1.768077     -5.915242      2.833402
  H      -2.360698     -7.263697      1.819021
  C      -2.986521     -1.027982     -0.140256
  C      -2.829071     -2.472433      0.330457
  C      -3.993404     -2.949177      1.218330
  C      -5.334880     -3.113027      0.423457
  N      -6.398546     -2.239515      0.900379
  C      -6.734833     -1.018474      0.348215
  C      -6.571070     -0.722055     -1.022328
  C      -6.982310      0.512446     -1.521005
  C      -7.566607      1.481756     -0.704786
  C      -7.733292      1.192066      0.658357
  S      -8.469679      2.339752      1.794741
  C      -7.317489     -0.034673      1.176190
  C      -9.987093     -5.133607      4.515200
  C      -8.770372     -5.519094      3.675437
  C      -7.441740     -5.234977      4.389132
  C      -7.206011     -3.713273      4.579487
  N      -7.198032     -3.293132      5.948385
  C      -6.929177     -1.969746      6.264881
  C      -6.941623     -0.937252      5.305274
  C      -6.669509      0.376051      5.692213
  C      -6.361391      0.696995      7.012313
  C      -6.334941     -0.332299      7.969451
  S      -5.934727     -0.035669      9.672419
  C      -6.623066     -1.646567      7.603028
  C      -1.177474     -3.685004      7.504004
  C      -2.347960     -2.986396      6.807272
  C      -3.615170     -3.812734      6.506274
  C      -4.164374     -4.533427      7.753760
  N      -5.414354     -5.214037      7.381054
  C      -5.899552     -6.227675      8.272483
  C      -5.076291     -7.239668      8.790184
  C      -5.621599     -8.218975      9.620248
  C      -6.979628     -8.213547      9.942254
  C      -7.807164     -7.207875      9.424517
  S      -9.542175     -7.115913      9.765428
  C      -7.259140     -6.215538      8.598197
  H      -2.124826     -0.711265     -0.745354
  H      -3.068090     -0.343171      0.717690
  H      -3.890706     -0.889300     -0.751000
  H      -1.900080     -2.571720      0.915894
  H      -2.725689     -3.139481     -0.542191
  H      -4.175595     -2.149144      1.958642
  H      -5.201455     -2.954368     -0.654836
  H      -5.676782     -4.151286      0.550195
  H      -6.488742     -2.272876      1.915569
  H      -6.142038     -1.460409     -1.698747
  H      -6.849008      0.723701     -2.584124
  H      -7.889742      2.437565     -1.117466
  H      -8.555940      3.375772      0.929622
  H      -7.436294     -0.241500      2.242573
  H     -10.923661     -5.330001      3.975015
  H      -9.971586     -4.066356      4.782399
  H     -10.011227     -5.706569      5.454827
  H      -8.767838     -4.977059      2.714604
  H      -8.817290     -6.592378      3.430677
  H      -7.502520     -5.692883      5.400499
  H      -7.973815     -3.150116      4.020885
  H      -6.265596     -3.385237      3.989159
  H      -6.723644     -3.965348      6.581119
  H      -7.166253     -1.154053      4.262138
  H      -6.690165      1.166833      4.938962
  H      -6.142982      1.726701      7.296597
  H      -5.735234      1.296305      9.550868
  H      -6.612100     -2.442294      8.351515
  H      -0.762555     -4.507851      6.907283
  H      -1.466710     -4.092967      8.483724
  H      -0.362732     -2.967507      7.681229
  H      -2.665023     -2.130970      7.427896
  H      -2.010460     -2.560417      5.848418
  H      -4.385501     -3.077540      6.214323
  H      -3.411142     -5.238371      8.149783
  H      -4.370051     -3.797945      8.547243
  H      -5.242673     -5.609420      6.441704
  H      -4.015535     -7.267157      8.536198
  H      -4.982376     -9.008934     10.019425
  H      -7.391038     -8.988638     10.590504
  H      -9.600308     -8.211535     10.556750
  H      -7.886153     -5.419577      8.191337
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.411339330204
  N      -3.722081     -4.156495      1.984679
  C      -3.138394     -5.290269      1.269410
  C      -2.663485     -6.322481      2.287678
  N      -3.713632     -6.554473      3.321872
  C      -4.795242     -7.463563      2.837933
  C      -6.099539     -7.209558      3.595688
  N      -6.289244     -5.770059      3.678265
  Mo     -4.657577     -4.673141      3.679394
  N      -3.580750     -4.727298      5.349157
  C      -2.611633     -5.832517      5.423307
  C      -3.142978     -7.018784      4.624499
  H      -2.437964     -6.174332      6.460247
  H      -1.620100     -5.527185      5.033232
  H      -3.971599     -7.477611      5.183056
  H      -2.370110     -7.790717      4.458078
  H      -6.912803     -7.721261      3.047482
  H      -6.070308     -7.672572      4.606430
  H      -4.950182     -7.231948      1.775319
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  H      -2.257421     -4.998793      0.667773
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  H      -2.379149     -7.275772      1.807914
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  C      -2.816812     -2.502931      0.310354
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  C      -7.713867      1.190469      0.726285
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  C      -7.323336     -0.061151      1.202451
  C     -10.007710     -5.158234      4.481787
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  C      -6.376095      0.673010      7.011652
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  C      -1.186897     -3.645964      7.452829
  C      -2.370807     -2.961496      6.765050
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  C      -4.163507     -4.510238      7.743730
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  C      -6.951229     -8.165956     10.017942
  C      -7.796443     -7.213796      9.432610
  S      -9.543301     -7.173430      9.717578
  C      -7.257391     -6.234638      8.585130
  H      -2.074945     -0.751849     -0.756682
  H      -3.024001     -0.371042      0.699475
  H      -3.843410     -0.901604     -0.776387
  H      -1.894984     -2.617703      0.903949
  H      -2.716959     -3.170665     -0.562171
  H      -4.179251     -2.156864      1.920987
  H      -5.192541     -2.927768     -0.698099
  H      -5.668635     -4.154533      0.480210
  H      -6.522035     -2.332622      1.872194
  H      -6.062685     -1.367310     -1.692129
  H      -6.729229      0.856361     -2.503490
  H      -7.804364      2.513855     -0.996939
  H      -8.533820      3.365335      1.065793
  H      -7.482027     -0.314731      2.252618
  H     -10.939129     -5.351314      3.931903
  H      -9.993835     -4.092713      4.756250
  H     -10.038937     -5.736478      5.417859
  H      -8.776082     -4.990082      2.691601
  H      -8.823107     -6.608282      3.398491
  H      -7.533821     -5.712659      5.387569
  H      -8.003262     -3.171706      4.020416
  H      -6.293310     -3.394544      3.979471
  H      -6.740927     -3.986506      6.572780
  H      -7.193824     -1.171468      4.262188
  H      -6.718002      1.147014      4.941272
  H      -6.156730      1.702252      7.296979
  H      -5.725232      1.264656      9.546592
  H      -6.616033     -2.469444      8.344962
  H      -0.767179     -4.467654      6.857971
  H      -1.462380     -4.050972      8.437690
  H      -0.377935     -2.919212      7.619524
  H      -2.688888     -2.108360      7.388504
  H      -2.047751     -2.533647      5.802160
  H      -4.411135     -3.072127      6.189397
  H      -3.394826     -5.197835      8.139445
  H      -4.371599     -3.766924      8.529238
  H      -5.238694     -5.619939      6.460307
  H      -3.976984     -7.163956      8.674238
  H      -4.930484     -8.881378     10.195180
  H      -7.355722     -8.928260     10.685527
  H      -9.585566     -8.240323     10.548188
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101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.411851837440
  N      -3.748324     -4.173135      1.959922
  C      -3.164128     -5.312131      1.251858
  C      -2.683352     -6.335621      2.275042
  N      -3.726876     -6.563405      3.314919
  C      -4.807231     -7.480743      2.842917
  C      -6.109313     -7.224930      3.602903
  N      -6.300926     -5.785080      3.674884
  Mo     -4.677416     -4.680342      3.660692
  N      -3.603906     -4.722958      5.333338
  C      -2.624984     -5.819293      5.409771
  C      -3.148931     -7.014123      4.619771
  H      -2.445214     -6.154968      6.447628
  H      -1.637589     -5.508278      5.013543
  H      -3.972367     -7.478740      5.181218
  H      -2.369673     -7.780090      4.455533
  H      -6.925048     -7.740604      3.062587
  H      -6.074254     -7.680523      4.616761
  H      -4.965488     -7.257645      1.778911
  H      -4.488774     -8.534897      2.935363
  H      -2.285277     -5.024217      0.645692
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  H      -1.803437     -5.929734      2.793824
  H      -2.399909     -7.291328      1.798953
  C      -2.907040     -1.082630     -0.173908
  C      -2.804220     -2.532890      0.293036
  C      -4.001235     -2.975235      1.154645
  C      -5.327259     -3.116593      0.328447
  N      -6.419559     -2.288714      0.823204
  C      -6.708571     -1.015590      0.362969
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  C      -6.826726      0.679517     -1.373396
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  S      -8.488472      2.229198      2.000332
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  C     -10.027078     -5.170085      4.443337
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  C      -7.246607     -3.744418      4.558440
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  N      -5.405724     -5.205432      7.403963
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  C      -6.927911     -8.122479     10.082963
  C      -7.785813     -7.229831      9.426904
  S      -9.542775     -7.250017      9.645929
  C      -7.253041     -6.262574      8.562438
  H      -2.025390     -0.790890     -0.762926
  H      -2.981377     -0.399201      0.685796
  H      -3.795936     -0.913589     -0.798254
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  H      -2.705678     -3.200178     -0.580097
  H      -4.183042     -2.166894      1.885528
  H      -5.182171     -2.907575     -0.739254
  H      -5.654029     -4.163140      0.413513
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  H      -5.996448     -1.280458     -1.677116
  H      -6.626689      0.981571     -2.403695
  H      -7.731781      2.577778     -0.852657
  H      -8.519655      3.336673      1.224704
  H      -7.529714     -0.403528      2.267179
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  H     -10.015639     -4.104552      4.718481
  H     -10.068627     -5.748186      5.379089
  H      -8.779622     -5.001983      2.665036
  H      -8.830493     -6.619867      3.371226
  H      -7.562044     -5.723955      5.372461
  H      -8.027614     -3.186405      4.013422
  H      -6.315086     -3.399866      3.969569
  H      -6.753437     -3.998005      6.559028
  H      -7.213217     -1.181616      4.253421
  H      -6.730931      1.133928      4.932677
  H      -6.156300      1.685565      7.286527
  H      -5.706517      1.242923      9.531407
  H      -6.617311     -2.487498      8.330357
  H      -0.775942     -4.427917      6.814192
  H      -1.462468     -4.007238      8.396523
  H      -0.395353     -2.870866      7.562863
  H      -2.713677     -2.082556      7.347696
  H      -2.083863     -2.510097      5.757617
  H      -4.437058     -3.065628      6.165589
  H      -3.380966     -5.159183      8.128644
  H      -4.373960     -3.737762      8.511867
  H      -5.236466     -5.629142      6.477100
  H      -3.943804     -7.047663      8.819420
  H      -4.889072     -8.744292     10.370387
  H      -7.328657     -8.873252     10.765951
  H      -9.573684     -8.287699     10.513370
  H      -7.904776     -5.550188      8.052436
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.412473813459
  N      -3.769334     -4.191548      1.932520
  C      -3.192321     -5.340012      1.231992
  C      -2.705830     -6.352897      2.261245
  N      -3.741876     -6.571072      3.308738
  C      -4.823815     -7.493773      2.847058
  C      -6.123911     -7.231602      3.606079
  N      -6.311035     -5.790818      3.664806
  Mo     -4.693447     -4.683877      3.640950
  N      -3.622562     -4.714806      5.315695
  C      -2.635792     -5.803749      5.394305
  C      -3.156561     -7.007390      4.616503
  H      -2.450479     -6.133860      6.432989
  H      -1.652044     -5.490866      4.990589
  H      -3.975285     -7.477122      5.180879
  H      -2.371084     -7.767446      4.453533
  H      -6.944783     -7.745637      3.072250
  H      -6.088156     -7.681915      4.621915
  H      -4.981090     -7.276555      1.781713
  H      -4.503715     -8.546691      2.946309
  H      -2.317492     -5.062000      0.615627
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  H      -2.426356     -7.313310      1.791332
  C      -2.863348     -1.120908     -0.202235
  C      -2.789985     -2.571963      0.267034
  C      -4.001629     -2.994543      1.117453
  C      -5.319163     -3.128792      0.278342
  N      -6.425227     -2.325548      0.781523
  C      -6.695934     -1.031312      0.369416
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  C      -6.762682      0.737681     -1.294398
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  C      -7.334076     -0.150090      1.266763
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  C      -7.264133     -3.744815      4.545223
  N      -7.257401     -3.339345      5.924946
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  C      -6.365804     -0.406046      7.976122
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  C      -4.153993     -4.458752      7.719833
  N      -5.393045     -5.188642      7.415639
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  C      -6.906409     -8.071616     10.136068
  C      -7.768103     -7.244526      9.403624
  S      -9.531987     -7.334700      9.542991
  C      -7.236496     -6.287717      8.527778
  H      -1.971460     -0.844799     -0.783632
  H      -2.932410     -0.435251      0.656278
  H      -3.743943     -0.937077     -0.833652
  H      -1.882412     -2.713748      0.876763
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  H      -5.169896     -2.903220     -0.785008
  H      -5.633751     -4.180157      0.351803
  H      -6.582628     -2.477045      1.778592
  H      -5.948400     -1.215934     -1.667853
  H      -6.539432      1.081803     -2.306675
  H      -7.655335      2.623351     -0.708777
  H      -8.487499      3.296105      1.381571
  H      -7.559937     -0.497829      2.276755
  H     -10.962525     -5.358548      3.825493
  H     -10.038811     -4.096948      4.667297
  H     -10.100411     -5.737039      5.335460
  H      -8.775749     -5.004264      2.634766
  H      -8.838918     -6.620311      3.346299
  H      -7.585925     -5.723061      5.354098
  H      -8.049034     -3.187193      4.007422
  H      -6.329265     -3.394074      3.973384
  H      -6.766239     -4.008997      6.543164
  H      -7.250985     -1.171034      4.270633
  H      -6.773976      1.137220      4.973858
  H      -6.189400      1.664093      7.331632
  H      -5.723034      1.197456      9.565148
  H      -6.629507     -2.524490      8.325547
  H      -0.781331     -4.395438      6.768073
  H      -1.452208     -3.957521      8.352176
  H      -0.396551     -2.827482      7.494820
  H      -2.718647     -2.048517      7.290564
  H      -2.102630     -2.494822      5.701489
  H      -4.449705     -3.050101      6.138629
  H      -3.359025     -5.116183      8.113869
  H      -4.359232     -3.699741      8.491687
  H      -5.229015     -5.624397      6.493111
  H      -3.912828     -6.904426      8.979851
  H      -4.859476     -8.584407     10.549866
  H      -7.308979     -8.812499     10.828883
  H      -9.558310     -8.340089     10.448017
  H      -7.895593     -5.624997      7.963175
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.413181949958
  N      -3.788577     -4.209675      1.907192
  C      -3.216321     -5.366189      1.214984
  C      -2.726449     -6.369596      2.251239
  N      -3.758443     -6.578146      3.304202
  C      -4.841032     -7.505462      2.850463
  C      -6.140135     -7.237006      3.607762
  N      -6.323107     -5.795872      3.654819
  Mo     -4.709904     -4.687688      3.621877
  N      -3.641773     -4.707481      5.298877
  C      -2.650044     -5.791211      5.381423
  C      -3.169355     -7.001967      4.615088
  H      -2.460675     -6.115633      6.421263
  H      -1.668647     -5.478868      4.971928
  H      -3.985690     -7.472580      5.182257
  H      -2.380034     -7.758862      4.455065
  H      -6.964588     -7.749974      3.078350
  H      -6.105395     -7.683015      4.625277
  H      -4.996764     -7.294673      1.783679
  H      -4.518418     -8.556827      2.956915
  H      -2.344072     -5.096681      0.591371
  H      -3.943920     -5.846951      0.524657
  H      -1.837735     -5.960512      2.752726
  H      -2.449406     -7.334643      1.788765
  C      -2.820552     -1.156197     -0.224118
  C      -2.774050     -2.608051      0.245692
  C      -3.999425     -3.013512      1.084147
  C      -5.308050     -3.140638      0.231650
  N      -6.426561     -2.362018      0.745118
  C      -6.684174     -1.049301      0.385807
  C      -6.375307     -0.523966     -0.887480
  C      -6.707773      0.793677     -1.196479
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  C      -7.669360      1.109422      0.983571
  S      -8.490947      2.064674      2.234193
  C      -7.340204     -0.207599      1.307150
  C     -10.061150     -5.151817      4.351873
  C      -8.810888     -5.542229      3.564563
  C      -7.504916     -5.261388      4.327210
  C      -7.278579     -3.743293      4.530722
  N      -7.272529     -3.345249      5.913929
  C      -6.999254     -2.026566      6.251313
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  C      -6.748283      0.331187      5.724798
  C      -6.415360      0.625321      7.045083
  C      -6.371281     -0.424693      7.980105
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  C      -1.205234     -3.525770      7.302711
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  C      -3.681075     -3.751868      6.407184
  C      -4.150094     -4.432614      7.706340
  N      -5.382657     -5.178399      7.423472
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  C      -7.748065     -7.274295      9.371692
  S      -9.511650     -7.446442      9.422849
  C      -7.216505     -6.329730      8.483829
  H      -1.919428     -0.893956     -0.797760
  H      -2.885609     -0.469302      0.633813
  H      -3.693129     -0.958576     -0.862456
  H      -1.874040     -2.762267      0.863853
  H      -2.676097     -3.277687     -0.626045
  H      -4.180845     -2.193168      1.801453
  H      -5.155536     -2.898896     -0.827457
  H      -5.611918     -4.198192      0.289290
  H      -6.600955     -2.554207      1.732477
  H      -5.894897     -1.144557     -1.642678
  H      -6.461762      1.182812     -2.186994
  H      -7.602362      2.656450     -0.543520
  H      -8.486214      3.233995      1.554290
  H      -7.593580     -0.602038      2.293658
  H     -10.972604     -5.345285      3.768369
  H     -10.059098     -4.084190      4.619327
  H     -10.131934     -5.722886      5.289960
  H      -8.771011     -4.999527      2.604569
  H      -8.850922     -6.614787      3.318651
  H      -7.610741     -5.719760      5.335199
  H      -8.063828     -3.182890      3.997711
  H      -6.339686     -3.392513      3.970679
  H      -6.777286     -4.014886      6.527240
  H      -7.266310     -1.166414      4.272763
  H      -6.782815      1.136613      4.987359
  H      -6.191536      1.648874      7.347607
  H      -5.719395      1.169043      9.574131
  H      -6.638926     -2.545894      8.315594
  H      -0.792352     -4.357659      6.716800
  H      -1.444981     -3.908899      8.305434
  H      -0.405332     -2.780525      7.425423
  H      -2.734875     -2.015756      7.237938
  H      -2.132805     -2.475848      5.648407
  H      -4.470697     -3.039363      6.114121
  H      -3.342495     -5.074319      8.100644
  H      -4.355070     -3.666255      8.471295
  H      -5.223001     -5.624302      6.505176
  H      -3.897638     -6.745031      9.149402
  H      -4.846707     -8.404660     10.737993
  H      -7.294374     -8.753249     10.890601
  H      -9.538796     -8.411676     10.370620
  H      -7.878025     -5.725458      7.859707
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.413921577322
  N      -3.804335     -4.227286      1.883293
  C      -3.238878     -5.392450      1.199244
  C      -2.746199     -6.386513      2.242597
  N      -3.774694     -6.584224      3.301042
  C      -4.858634     -7.514870      2.853923
  C      -6.156944     -7.238883      3.608542
  N      -6.333872     -5.797498      3.643672
  Mo     -4.723832     -4.690141      3.604000
  N      -3.658430     -4.700160      5.283172
  C      -2.663221     -5.779724      5.369770
  C      -3.182748     -6.996525      4.615009
  H      -2.470647     -6.099279      6.410676
  H      -1.683510     -5.469579      4.955060
  H      -3.997511     -7.467066      5.184576
  H      -2.390203     -7.750869      4.457623
  H      -6.985461     -7.749118      3.082582
  H      -6.125108     -7.681668      4.627243
  H      -5.011391     -7.309649      1.785750
  H      -4.533665     -8.564691      2.967287
  H      -2.369578     -5.132958      0.567396
  H      -3.970944     -5.878234      0.517292
  H      -1.853683     -5.976801      2.736913
  H      -2.472140     -7.356617      1.788275
  C      -2.779330     -1.192256     -0.246866
  C      -2.757935     -2.644049      0.224583
  C      -3.995490     -3.033227      1.052108
  C      -5.295429     -3.155201      0.187756
  N      -6.425455     -2.401671      0.712205
  C      -6.673954     -1.073711      0.407081
  C      -6.339830     -0.492706     -0.835206
  C      -6.662474      0.839069     -1.089482
  C      -7.318511      1.634511     -0.147515
  C      -7.665584      1.058966      1.084239
  S      -8.508355      1.957920      2.362641
  C      -7.347221     -0.273507      1.351983
  C     -10.074932     -5.130190      4.307010
  C      -8.818496     -5.530547      3.535906
  C      -7.515397     -5.254645      4.308569
  C      -7.289719     -3.736630      4.515897
  N      -7.285067     -3.346220      5.902389
  C      -7.009187     -2.029083      6.246278
  C      -7.039899     -0.970594      5.318063
  C      -6.755686      0.331341      5.731956
  C      -6.418798      0.617931      7.053461
  C      -6.375230     -0.437444      7.982633
  S      -5.938239     -0.182864      9.684281
  C      -6.674386     -1.739295      7.586155
  C      -1.208804     -3.487322      7.251212
  C      -2.436534     -2.857746      6.585790
  C      -3.693236     -3.735337      6.383262
  C      -4.144526     -4.405938      7.693245
  N      -5.370149     -5.166008      7.430672
  C      -5.811901     -6.110267      8.408027
  C      -4.971618     -6.775800      9.315946
  C      -5.512654     -7.697720     10.213643
  C      -6.880454     -7.977153     10.227369
  C      -7.723807     -7.309323      9.328911
  S      -9.478235     -7.568545      9.286178
  C      -7.188109     -6.375589      8.433734
  H      -1.869755     -0.943609     -0.813273
  H      -2.840559     -0.503385      0.609881
  H      -3.644215     -0.982361     -0.891882
  H      -1.865161     -2.809029      0.850807
  H      -2.658363     -3.314475     -0.646515
  H      -4.177015     -2.207220      1.762887
  H      -5.140973     -2.900349     -0.867776
  H      -5.587594     -4.219932      0.231841
  H      -6.614270     -2.634307      1.688254
  H      -5.847926     -1.079270     -1.609945
  H      -6.397223      1.272643     -2.056347
  H      -7.561607      2.674464     -0.367983
  H      -8.494103      3.155393      1.733447
  H      -7.624302     -0.713748      2.313232
  H     -10.979984     -5.323116      3.712792
  H     -10.076211     -4.061413      4.569683
  H     -10.161123     -5.697378      5.246198
  H      -8.762989     -4.990198      2.575119
  H      -8.863956     -6.603550      3.294361
  H      -7.632266     -5.710795      5.316451
  H      -8.073489     -3.172341      3.986490
  H      -6.344486     -3.388621      3.970619
  H      -6.785551     -4.015372      6.510967
  H      -7.279489     -1.157769      4.273808
  H      -6.788972      1.140556      4.998650
  H      -6.191699      1.639148      7.361390
  H      -5.716373      1.147816      9.580843
  H      -6.647247     -2.561430      8.304709
  H      -0.803764     -4.324685      6.667478
  H      -1.435914     -3.861492      8.260222
  H      -0.410133     -2.738334      7.355792
  H      -2.746189     -1.982822      7.183255
  H      -2.157978     -2.461487      5.595223
  H      -4.487998     -3.027791      6.090872
  H      -3.325526     -5.032609      8.088506
  H      -4.348666     -3.632032      8.451176
  H      -5.215276     -5.620410      6.516007
  H      -3.901073     -6.574947      9.319137
  H      -4.859272     -8.217851     10.917365
  H      -7.291026     -8.697745     10.936680
  H      -9.515285     -8.492321     10.274127
  H      -7.844500     -5.832364      7.750958
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.414484369709
  N      -3.822699     -4.245992      1.860472
  C      -3.265334     -5.421259      1.186615
  C      -2.770227     -6.404112      2.239135
  N      -3.795893     -6.587472      3.303179
  C      -4.881118     -7.522241      2.863822
  C      -6.178878     -7.236674      3.614558
  N      -6.349602     -5.794917      3.634359
  Mo     -4.742070     -4.689232      3.587417
  N      -3.682232     -4.685686      5.269817
  C      -2.683273     -5.760777      5.363616
  C      -3.203015     -6.984888      4.622344
  H      -2.488494     -6.073815      6.406213
  H      -1.704843     -5.453830      4.944067
  H      -4.017668     -7.452800      5.194310
  H      -2.407821     -7.737908      4.470649
  H      -7.011475     -7.744764      3.092728
  H      -6.150672     -7.674387      4.635255
  H      -5.030302     -7.324326      1.793903
  H      -4.553797     -8.570233      2.985902
  H      -2.399352     -5.173492      0.545671
  H      -4.002393     -5.912982      0.514407
  H      -1.873423     -5.993903      2.725295
  H      -2.500222     -7.380590      1.795483
  C      -2.734975     -1.232940     -0.270321
  C      -2.741337     -2.684057      0.203533
  C      -3.992059     -3.054156      1.019303
  C      -5.282245     -3.168718      0.141906
  N      -6.421135     -2.436874      0.676260
  C      -6.658611     -1.097078      0.418440
  C      -6.307393     -0.473789     -0.798395
  C      -6.616713      0.869212     -1.005722
  C      -7.275846      1.634885     -0.041007
  C      -7.642452      1.016792      1.164196
  S      -8.493192      1.872797      2.466959
  C      -7.337684     -0.327869      1.384201
  C     -10.090386     -5.105719      4.276118
  C      -8.831132     -5.513603      3.514978
  C      -7.529211     -5.243610      4.294762
  C      -7.304950     -3.725657      4.506531
  N      -7.296238     -3.346273      5.897147
  C      -7.015943     -2.032430      6.251134
  C      -7.049180     -0.964805      5.333302
  C      -6.757307      0.331908      5.756616
  C      -6.411688      0.605689      7.079126
  C      -6.368453     -0.458197      7.998686
  S      -5.924209     -0.218190      9.701498
  C      -6.673735     -1.754942      7.591905
  C      -1.227794     -3.426347      7.201340
  C      -2.467955     -2.816534      6.539607
  C      -3.718110     -3.708623      6.358264
  C      -4.154316     -4.366708      7.680227
  N      -5.365285     -5.153794      7.436676
  C      -5.790788     -6.089773      8.425154
  C      -4.970213     -6.669792      9.406584
  C      -5.510549     -7.591172     10.306018
  C      -6.857807     -7.954672     10.251692
  C      -7.682385     -7.370024      9.280202
  S      -9.415672     -7.730217      9.146333
  C      -7.148863     -6.438822      8.383206
  H      -1.816212     -0.999689     -0.828431
  H      -2.792204     -0.541539      0.584772
  H      -3.590759     -1.009842     -0.923277
  H      -1.856759     -2.860666      0.838532
  H      -2.640332     -3.355994     -0.666368
  H      -4.172720     -2.221328      1.722374
  H      -5.125742     -2.902005     -0.910207
  H      -5.564163     -4.238904      0.171770
  H      -6.622280     -2.705007      1.640812
  H      -5.814380     -1.035216     -1.590921
  H      -6.338847      1.336731     -1.953048
  H      -7.507097      2.684655     -0.224968
  H      -8.468619      3.091496      1.879985
  H      -7.630188     -0.802358      2.325010
  H     -10.991464     -5.297328      3.674843
  H     -10.094763     -4.036392      4.536340
  H     -10.187411     -5.671290      5.215604
  H      -8.763013     -4.972979      2.554881
  H      -8.882712     -6.586407      3.275301
  H      -7.655864     -5.698276      5.302467
  H      -8.091055     -3.158010      3.986025
  H      -6.355940     -3.379157      3.972493
  H      -6.793476     -4.017705      6.498921
  H      -7.295414     -1.142303      4.288997
  H      -6.790019      1.147595      5.030578
  H      -6.178171      1.622930      7.395219
  H      -5.694634      1.111811      9.604154
  H      -6.648877     -2.585425      8.300944
  H      -0.826406     -4.268336      6.621676
  H      -1.441889     -3.790999      8.216630
  H      -0.434088     -2.670164      7.287559
  H      -2.779499     -1.934107      7.124890
  H      -2.200536     -2.432539      5.540943
  H      -4.519974     -3.010073      6.062243
  H      -3.322158     -4.970057      8.084446
  H      -4.367662     -3.582907      8.425786
  H      -5.209845     -5.615288      6.526620
  H      -3.915819     -6.403851      9.466400
  H      -4.871602     -8.045312     11.066435
  H      -7.268837     -8.673890     10.962096
  H      -9.460440     -8.619910     10.164767
  H      -7.797278     -5.961773      7.645581
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.415155561166
  N      -3.785077     -4.255865      1.824264
  C      -3.225903     -5.429767      1.154098
  C      -2.743181     -6.422149      2.208224
  N      -3.781412     -6.602748      3.263882
  C      -4.864769     -7.533365      2.825285
  C      -6.165555     -7.238564      3.572236
  N      -6.353031     -5.792355      3.597596
  Mo     -4.718041     -4.692013      3.549431
  N      -3.649743     -4.698045      5.228248
  C      -2.662820     -5.790623      5.322297
  C      -3.192079     -7.016078      4.575388
  H      -2.462263     -6.089221      6.369174
  H      -1.684135     -5.488774      4.898793
  H      -4.002597     -7.471364      5.160082
  H      -2.408763     -7.779032      4.423236
  H      -6.979389     -7.768524      3.044321
  H      -6.137688     -7.657705      4.603636
  H      -5.026528     -7.351532      1.753700
  H      -4.545331     -8.582633      2.957614
  H      -2.354056     -5.177903      0.524504
  H      -3.957818     -5.918144      0.474888
  H      -1.853550     -6.009886      2.703901
  H      -2.475505     -7.395986      1.763604
  C      -2.711477     -1.229303     -0.294669
  C      -2.700001     -2.682097      0.170850
  C      -3.947456     -3.056518      0.992944
  C      -5.247790     -3.174649      0.120664
  N      -6.388069     -2.446481      0.661945
  C      -6.648990     -1.100992      0.445182
  C      -6.291009     -0.410149     -0.731814
  C      -6.631008      0.932518     -0.890655
  C      -7.326305      1.636530      0.088934
  C      -7.692841      0.957067      1.258319
  S      -8.579220      1.754064      2.572994
  C      -7.362457     -0.386073      1.434559
  C     -10.084983     -5.113787      4.253841
  C      -8.838226     -5.512171      3.465135
  C      -7.546314     -5.270963      4.250942
  C      -7.305964     -3.759806      4.499535
  N      -7.304254     -3.422180      5.894643
  C      -7.025870     -2.112948      6.274793
  C      -7.054194     -1.046655      5.358863
  C      -6.773696      0.251294      5.791541
  C      -6.442476      0.515799      7.115864
  C      -6.399222     -0.550295      8.030679
  S      -5.967630     -0.325793      9.735507
  C      -6.696471     -1.850005      7.618880
  C      -1.184278     -3.456153      7.149263
  C      -2.414746     -2.836673      6.483404
  C      -3.672626     -3.712572      6.313246
  C      -4.123853     -4.359807      7.642317
  N      -5.359761     -5.126607      7.401492
  C      -5.839190     -6.005233      8.415547
  C      -5.044041     -6.496940      9.461535
  C      -5.598584     -7.356118     10.410779
  C      -6.932980     -7.743775     10.347356
  C      -7.740783     -7.241928      9.315337
  S      -9.463124     -7.627077      9.175539
  C      -7.195019     -6.371696      8.366372
  H      -1.802443     -0.988929     -0.863184
  H      -2.767172     -0.542495      0.562701
  H      -3.575953     -1.014208     -0.936529
  H      -1.813228     -2.862048      0.799372
  H      -2.608829     -3.351358     -0.700455
  H      -4.124790     -2.226275      1.699443
  H      -5.097518     -2.901012     -0.934366
  H      -5.532726     -4.218125      0.130509
  H      -6.582185     -2.740028      1.622653
  H      -5.759952     -0.919045     -1.533596
  H      -6.344098      1.444719     -1.810840
  H      -7.583339      2.685192     -0.048435
  H      -8.577820      2.992635      2.028757
  H      -7.659884     -0.898270      2.349220
  H     -10.997442     -5.279043      3.666726
  H     -10.055692     -4.051371      4.538074
  H     -10.166301     -5.702294      5.180127
  H      -8.782254     -4.952263      2.517245
  H      -8.893299     -6.579447      3.192571
  H      -7.668585     -5.755830      5.241675
  H      -8.081263     -3.169381      3.976493
  H      -6.361588     -3.389657      3.944154
  H      -6.816843     -4.117678      6.485696
  H      -7.287153     -1.224401      4.313796
  H      -6.808845      1.068385      5.067362
  H      -6.218040      1.532935      7.437233
  H      -5.739658      1.004114      9.663700
  H      -6.665618     -2.674567      8.336537
  H      -0.775284     -4.304834      6.587856
  H      -1.403869     -3.805784      8.168330
  H      -0.384256     -2.705593      7.230608
  H      -2.720607     -1.951812      7.067577
  H      -2.150247     -2.463296      5.481492
  H      -4.471900     -3.014082      6.021139
  H      -3.299462     -4.978474      8.044891
  H      -4.331729     -3.567832      8.379690
  H      -5.215071     -5.602611      6.495297
  H      -3.998571     -6.209374      9.553868
  H      -4.971758     -7.732993     11.220374
  H      -7.347161     -8.410652     11.103254
  H      -9.529587     -8.436762     10.257019
  H      -7.823598     -5.937897      7.586460
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.416683634407
  N      -3.787702     -4.268184      1.798776
  C      -3.240135     -5.451458      1.136635
  C      -2.760158     -6.438268      2.197647
  N      -3.799420     -6.603814      3.256292
  C      -4.887668     -7.532041      2.820948
  C      -6.188100     -7.222845      3.562555
  N      -6.365700     -5.774990      3.577475
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  N      -3.657613     -4.692521      5.210452
  C      -2.674149     -5.787624      5.308060
  C      -3.211245     -7.014217      4.569193
  H      -2.472086     -6.082614      6.356018
  H      -1.695045     -5.492886      4.881194
  H      -4.022791     -7.463304      5.156867
  H      -2.430429     -7.779990      4.418756
  H      -7.004596     -7.749136      3.034748
  H      -6.168126     -7.637442      4.595970
  H      -5.046286     -7.355980      1.748060
  H      -4.570295     -8.580826      2.960533
  H      -2.370408     -5.211985      0.499609
  H      -3.977864     -5.941667      0.465311
  H      -1.867106     -6.028847      2.689219
  H      -2.498727     -7.417584      1.761900
  C      -2.665508     -1.263595     -0.324129
  C      -2.675209     -2.715291      0.144713
  C      -3.931939     -3.073173      0.959708
  C      -5.225460     -3.188812      0.078706
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  C      -6.270642     -0.404525     -0.707842
  C      -6.611537      0.941606     -0.830858
  C      -7.314017      1.616323      0.163552
  C      -7.686928      0.903662      1.310776
  S      -8.587084      1.662922      2.638488
  C      -7.354064     -0.443093      1.452353
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  C      -8.848520     -5.479489      3.439565
  C      -7.556293     -5.248986      4.228309
  C      -7.310039     -3.739320      4.486928
  N      -7.317646     -3.424060      5.887163
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  C      -7.054723     -1.038204      5.401843
  C      -6.774058      0.249536      5.862992
  C      -6.460082      0.486530      7.196814
  C      -6.436660     -0.596693      8.091385
  S      -6.034084     -0.405962      9.808146
  C      -6.731960     -1.886983      7.650343
  C      -1.179843     -3.433121      7.097629
  C      -2.416733     -2.820193      6.437386
  C      -3.675088     -3.697765      6.288583
  C      -4.116668     -4.331132      7.627661
  N      -5.344191     -5.110312      7.401129
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  C      -5.060822     -6.361674      9.539350
  C      -5.620555     -7.206073     10.499296
  C      -6.922599     -7.679603     10.384206
  C      -7.696386     -7.278005      9.283270
  S      -9.387448     -7.761373      9.072511
  C      -7.146058     -6.427033      8.321540
  H      -1.749896     -1.036680     -0.887127
  H      -2.717569     -0.573566      0.530749
  H      -3.523092     -1.039204     -0.972255
  H      -1.794810     -2.904988      0.779386
  H      -2.584067     -3.386164     -0.725201
  H      -4.107306     -2.236250      1.658955
  H      -5.072746     -2.910237     -0.975087
  H      -5.503451     -4.238155      0.077815
  H      -6.576186     -2.803108      1.575220
  H      -5.737035     -0.890529     -1.521950
  H      -6.321127      1.479898     -1.734723
  H      -7.572474      2.667692      0.054476
  H      -8.592529      2.913777      2.122941
  H      -7.653745     -0.980560      2.351936
  H     -11.005680     -5.235779      3.640481
  H     -10.061387     -4.005084      4.501642
  H     -10.175149     -5.651520      5.155480
  H      -8.782445     -4.919653      2.492243
  H      -8.914358     -6.546565      3.168646
  H      -7.684486     -5.734523      5.217770
  H      -8.074026     -3.135195      3.963358
  H      -6.351043     -3.378500      3.951775
  H      -6.835827     -4.128657      6.470317
  H      -7.275052     -1.196228      4.350975
  H      -6.794491      1.080019      5.154106
  H      -6.234956      1.495847      7.541060
  H      -5.797296      0.923417      9.763791
  H      -6.720639     -2.725166      8.352812
  H      -0.783357     -4.290560      6.540827
  H      -1.388706     -3.770150      8.123056
  H      -0.376831     -2.684347      7.158492
  H      -2.716670     -1.925580      7.009325
  H      -2.161376     -2.462689      5.427321
  H      -4.478309     -3.002779      5.997634
  H      -3.286153     -4.938247      8.037189
  H      -4.326504     -3.530355      8.355044
  H      -5.203037     -5.587629      6.496375
  H      -4.043451     -6.002925      9.682494
  H      -5.021113     -7.500209     11.361952
  H      -7.341130     -8.331504     11.150215
  H      -9.474356     -8.519558     10.189114
  H      -7.755827     -6.069054      7.489969
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.418114311803
  N      -3.793522     -4.280974      1.773817
  C      -3.256603     -5.473242      1.120332
  C      -2.777905     -6.453643      2.188057
  N      -3.816507     -6.604717      3.250564
  C      -4.908764     -7.532486      2.821756
  C      -6.207971     -7.209855      3.559543
  N      -6.378299     -5.760787      3.562350
  Mo     -4.730829     -4.678204      3.509696
  N      -3.667343     -4.685710      5.193555
  C      -2.685173     -5.781190      5.294915
  C      -3.227916     -7.009929      4.564825
  H      -2.480299     -6.071349      6.343952
  H      -1.706644     -5.491537      4.863747
  H      -4.039405     -7.453748      5.156275
  H      -2.448669     -7.777631      4.416517
  H      -7.026972     -7.734940      3.034227
  H      -6.192828     -7.617554      4.595799
  H      -5.066218     -7.364499      1.747487
  H      -4.592846     -8.580384      2.969983
  H      -2.389425     -5.245352      0.475883
  H      -4.000033     -5.966030      0.457425
  H      -1.881131     -6.046170      2.674237
  H      -2.522838     -7.438213      1.760796
  C      -2.620107     -1.297603     -0.350576
  C      -2.651201     -2.748315      0.120290
  C      -3.917724     -3.089079      0.927119
  C      -5.204104     -3.200855      0.036804
  N      -6.360989     -2.512617      0.591748
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  C      -6.248352     -0.394937     -0.669858
  C      -6.588818      0.954437     -0.750968
  C      -7.299271      1.595368      0.259558
  C      -7.680747      0.845080      1.379530
  S      -8.595425      1.560810      2.721499
  C      -7.346971     -0.505209      1.480317
  C     -10.099858     -5.032048      4.202565
  C      -8.859867     -5.451964      3.417190
  C      -7.567977     -5.230505      4.208684
  C      -7.317085     -3.722189      4.475676
  N      -7.329764     -3.424430      5.879665
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  C      -7.054588     -1.032522      5.430360
  C      -6.770402      0.247015      5.911325
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  C      -6.457478     -0.631557      8.130701
  S      -6.072451     -0.466032      9.854591
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  C      -1.179797     -3.404051      7.045808
  C      -2.424397     -2.799734      6.392054
  C      -3.681429     -3.681261      6.264022
  C      -4.112584     -4.300409      7.613543
  N      -5.330366     -5.095198      7.401966
  C      -5.798824     -5.944325      8.433235
  C      -5.093813     -6.227698      9.610715
  C      -5.662365     -7.059706     10.577120
  C      -6.923258     -7.620315     10.411462
  C      -7.649451     -7.319774      9.246565
  S      -9.297722     -7.905395      8.962318
  C      -7.090352     -6.486084      8.277221
  H      -1.698161     -1.083765     -0.908023
  H      -2.668409     -0.605215      0.502516
  H      -3.470753     -1.063464     -1.004560
  H      -1.777609     -2.948310      0.761245
  H      -2.560617     -3.420552     -0.748528
  H      -4.090953     -2.245672      1.619098
  H      -5.051144     -2.913972     -1.015043
  H      -5.472754     -4.255313      0.021439
  H      -6.570882     -2.869513      1.528217
  H      -5.711101     -0.854193     -1.496937
  H      -6.292915      1.522268     -1.634633
  H      -7.557992      2.649421      0.183589
  H      -8.602875      2.826244      2.242714
  H      -7.651650     -1.071656      2.360561
  H     -11.015376     -5.199942      3.620934
  H     -10.067386     -3.966162      4.471363
  H     -10.182291     -5.608610      5.136390
  H      -8.786249     -4.892411      2.470237
  H      -8.934593     -6.518733      3.147292
  H      -7.702515     -5.717019      5.196663
  H      -8.073480     -3.107592      3.953720
  H      -6.348195     -3.367863      3.955447
  H      -6.851859     -4.135745      6.456165
  H      -7.267914     -1.175952      4.376049
  H      -6.779968      1.086758      5.213561
  H      -6.237674      1.466509      7.610934
  H      -5.825607      0.861889      9.829640
  H      -6.757343     -2.761800      8.360859
  H      -0.791876     -4.267985      6.493188
  H      -1.377250     -3.730493      8.076826
  H      -0.376266     -2.654905      7.088206
  H      -2.720425     -1.897473      6.953751
  H      -2.179358     -2.455613      5.374781
  H      -4.489221     -2.991345      5.973080
  H      -3.274665     -4.893009      8.030750
  H      -4.327627     -3.490643      8.329529
  H      -5.191583     -5.575870      6.500137
  H      -4.112835     -5.797037      9.801359
  H      -5.101130     -7.271659     11.488104
  H      -7.349420     -8.258806     11.184183
  H      -9.412946     -8.615713     10.107350
  H      -7.670252     -6.205579      7.396008
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.419583183850
  N      -3.798276     -4.290554      1.750305
  C      -3.270592     -5.490337      1.104728
  C      -2.793672     -6.464720      2.178506
  N      -3.832835     -6.602575      3.243190
  C      -4.928336     -7.529462      2.818501
  C      -6.226604     -7.195089      3.551952
  N      -6.390208     -5.745313      3.544647
  Mo     -4.737612     -4.670052      3.490288
  N      -3.675514     -4.677408      5.175696
  C      -2.695846     -5.773973      5.280739
  C      -3.245073     -7.003883      4.558773
  H      -2.488865     -6.059862      6.330688
  H      -1.717436     -5.490226      4.845837
  H      -4.057490     -7.441567      5.153454
  H      -2.468169     -7.774423      4.412685
  H      -7.047944     -7.718665      3.028399
  H      -6.216392     -7.597282      4.590258
  H      -5.083439     -7.368057      1.742995
  H      -4.613670     -8.576499      2.974236
  H      -2.405619     -5.272638      0.453906
  H      -4.018633     -5.985647      0.448930
  H      -1.894140     -6.058963      2.660864
  H      -2.543878     -7.454218      1.759638
  C      -2.581594     -1.328118     -0.378428
  C      -2.630688     -2.777207      0.096171
  C      -3.905299     -3.102239      0.896339
  C      -5.184842     -3.211063     -0.001285
  N      -6.348802     -2.543866      0.562701
  C      -6.603296     -1.184765      0.467027
  C      -6.223128     -0.394826     -0.637899
  C      -6.561782      0.956444     -0.687778
  C      -7.280934      1.571739      0.332233
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  S      -8.600229      1.477847      2.779208
  C      -7.336622     -0.558219      1.501651
  C     -10.106686     -5.003055      4.191834
  C      -8.872027     -5.427026      3.401160
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  C      -7.325146     -3.706124      4.469204
  N      -7.339601     -3.428800      5.876967
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  C      -6.770878      0.240327      5.977254
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  C      -6.475001     -0.678815      8.182488
  S      -6.102937     -0.545042      9.912604
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  C      -2.430134     -2.779639      6.348452
  C      -3.685422     -3.665388      6.239920
  C      -4.105343     -4.273576      7.597946
  N      -5.313991     -5.080391      7.399733
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  C      -6.934294     -7.552129     10.434044
  C      -7.600294     -7.354045      9.211520
  S      -9.197489     -8.038853      8.859773
  C      -7.026562     -6.542464      8.234465
  H      -1.654561     -1.126115     -0.931689
  H      -2.626475     -0.632467      0.472175
  H      -3.426401     -1.086697     -1.037705
  H      -1.763003     -2.984973      0.742856
  H      -2.540145     -3.451593     -0.770991
  H      -4.076651     -2.252547      1.581076
  H      -5.032962     -2.916679     -1.051444
  H      -5.443530     -4.271005     -0.032297
  H      -6.564128     -2.930226      1.486468
  H      -5.680789     -0.834002     -1.472664
  H      -6.258866      1.546192     -1.554497
  H      -7.539532      2.627274      0.280700
  H      -8.612437      2.752127      2.324477
  H      -7.643847     -1.144816      2.368233
  H     -11.026214     -5.175601      3.617676
  H     -10.076001     -3.935770      4.454446
  H     -10.181686     -5.575231      5.129306
  H      -8.795636     -4.865563      2.455467
  H      -8.953979     -6.492967      3.130465
  H      -7.714638     -5.703056      5.177235
  H      -8.076026     -3.081862      3.952085
  H      -6.348573     -3.356206      3.962143
  H      -6.863950     -4.147468      6.444045
  H      -7.266108     -1.153641      4.414133
  H      -6.773278      1.092060      5.294560
  H      -6.242230      1.426717      7.701691
  H      -5.850200      0.781967      9.912060
  H      -6.786200     -2.811652      8.372863
  H      -0.797982     -4.244908      6.442929
  H      -1.362466     -3.694580      8.029518
  H      -0.373777     -2.626431      7.019143
  H      -2.722404     -1.870958      6.901549
  H      -2.196030     -2.447037      5.324665
  H      -4.498443     -2.980062      5.950929
  H      -3.262161     -4.855592      8.020743
  H      -4.323544     -3.456925      8.305275
  H      -5.181297     -5.563718      6.499798
  H      -4.201365     -5.590169      9.902203
  H      -5.207564     -7.036923     11.596844
  H      -7.372581     -8.174319     11.213046
  H      -9.350932     -8.695334     10.032033
  H      -7.567118     -6.342166      7.307418
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.420956960324
  N      -3.809110     -4.295177      1.731087
  C      -3.286634     -5.498863      1.090006
  C      -2.809401     -6.469641      2.166162
  N      -3.847123     -6.599998      3.233426
  C      -4.944640     -7.527034      2.813868
  C      -6.240870     -7.186798      3.547097
  N      -6.400828     -5.737167      3.535033
  Mo     -4.746726     -4.664474      3.474587
  N      -3.684293     -4.675536      5.160372
  C      -2.704276     -5.770026      5.265055
  C      -3.257906     -6.998970      4.548807
  H      -2.493076     -6.054150      6.314537
  H      -1.727381     -5.488218      4.825717
  H      -4.070493     -7.432766      5.146427
  H      -2.482853     -7.771606      4.403003
  H      -7.064680     -7.709091      3.025745
  H      -6.231761     -7.586465      4.586128
  H      -5.100154     -7.370176      1.737843
  H      -4.630074     -8.573391      2.973979
  H      -2.423640     -5.286461      0.434776
  H      -4.037613     -5.996255      0.439060
  H      -1.907412     -6.065231      2.645106
  H      -2.563616     -7.462131      1.751540
  C      -2.538899     -1.348263     -0.387066
  C      -2.613196     -2.798189      0.082353
  C      -3.897341     -3.106990      0.873430
  C      -5.170433     -3.208670     -0.032260
  N      -6.343147     -2.565740      0.541143
  C      -6.590602     -1.203425      0.486565
  C      -6.197337     -0.386636     -0.593746
  C      -6.530390      0.966721     -0.611608
  C      -7.258410      1.557461      0.416866
  C      -7.662444      0.752640      1.490563
  S      -8.607742      1.404158      2.844453
  C      -7.331246     -0.601985      1.530784
  C     -10.118862     -5.003668      4.178681
  C      -8.883297     -5.420424      3.385885
  C      -7.590091     -5.205877      4.178626
  C      -7.341111     -3.698763      4.462013
  N      -7.353548     -3.427200      5.871256
  C      -7.071500     -2.143085      6.334515
  C      -7.058600     -1.025685      5.481706
  C      -6.766573      0.238590      5.996310
  C      -6.472993      0.419593      7.344134
  C      -6.486873     -0.695742      8.197447
  S      -6.122567     -0.574860      9.930622
  C      -6.790465     -1.963944      7.702451
  C      -1.177336     -3.357919      6.947174
  C      -2.441009     -2.768051      6.316824
  C      -3.692407     -3.660735      6.222967
  C      -4.097677     -4.263324      7.586753
  N      -5.296895     -5.080965      7.399789
  C      -5.761651     -5.897220      8.445018
  C      -5.178899     -5.984161      9.715527
  C      -5.774114     -6.780726     10.697702
  C      -6.945667     -7.490461     10.463194
  C      -7.553925     -7.384557      9.199088
  S      -9.104449     -8.150112      8.803762
  C      -6.963702     -6.600387      8.211021
  H      -1.605513     -1.158820     -0.934281
  H      -2.577938     -0.654542      0.465510
  H      -3.375869     -1.091538     -1.050821
  H      -1.752812     -3.020840      0.734144
  H      -2.525441     -3.470501     -0.786887
  H      -4.065604     -2.253052      1.553550
  H      -5.021325     -2.900547     -1.078696
  H      -5.417393     -4.276548     -0.086621
  H      -6.564313     -2.982328      1.450645
  H      -5.650145     -0.807017     -1.435224
  H      -6.217169      1.577797     -1.459797
  H      -7.513806      2.614975      0.390024
  H      -8.615303      2.688590      2.419205
  H      -7.647516     -1.209622      2.379808
  H     -11.039200     -5.185045      3.608052
  H     -10.097275     -3.935652      4.439023
  H     -10.185562     -5.574455      5.117732
  H      -8.806805     -4.855289      2.442145
  H      -8.962733     -6.485611      3.112312
  H      -7.729904     -5.696955      5.163936
  H      -8.091366     -3.071824      3.948771
  H      -6.362436     -3.352790      3.958896
  H      -6.879672     -4.146818      6.436292
  H      -7.263746     -1.142960      4.422230
  H      -6.761141      1.094322      5.318812
  H      -6.237540      1.411031      7.730799
  H      -5.855276      0.749440      9.937547
  H      -6.813379     -2.827500      8.372812
  H      -0.802824     -4.225451      6.390624
  H      -1.347847     -3.677689      7.985072
  H      -0.376794     -2.604957      6.961803
  H      -2.731391     -1.859261      6.870803
  H      -2.220435     -2.436681      5.289433
  H      -4.512081     -2.980708      5.938704
  H      -3.248895     -4.835928      8.011239
  H      -4.319396     -3.443557      8.289258
  H      -5.171260     -5.567316      6.502306
  H      -4.278743     -5.427356      9.969940
  H      -5.305219     -6.838174     11.681013
  H      -7.396765     -8.093142     11.250263
  H      -9.298679     -8.744999     10.002571
  H      -7.463292     -6.474648      7.248304
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.422234456864
  N      -3.814578     -4.299704      1.711430
  C      -3.297988     -5.509270      1.077146
  C      -2.822689     -6.474411      2.158582
  N      -3.861360     -6.594600      3.226670
  C      -4.961764     -7.520849      2.810307
  C      -6.256375     -7.171222      3.540879
  N      -6.409705     -5.721541      3.521463
  Mo     -4.752145     -4.655959      3.457774
  N      -3.689484     -4.663589      5.143546
  C      -2.712581     -5.759743      5.251901
  C      -3.273008     -6.989722      4.543728
  H      -2.499945     -6.039856      6.301991
  H      -1.735611     -5.484361      4.808907
  H      -4.087487     -7.416537      5.144219
  H      -2.501299     -7.766457      4.400588
  H      -7.083998     -7.691242      3.022785
  H      -6.249765     -7.566701      4.581190
  H      -5.114438     -7.369108      1.733280
  H      -4.649189     -8.566761      2.976505
  H      -2.436247     -5.304573      0.417754
  H      -4.051647     -6.009371      0.431109
  H      -1.919267     -6.070380      2.635208
  H      -2.580201     -7.471186      1.751697
  C      -2.504291     -1.375041     -0.412505
  C      -2.598034     -2.822715      0.061279
  C      -3.889216     -3.115566      0.846507
  C      -5.155237     -3.215210     -0.065180
  N      -6.335008     -2.592945      0.514306
  C      -6.579253     -1.230254      0.483656
  C      -6.178281     -0.401868     -0.584723
  C      -6.511674      0.951342     -0.590164
  C      -7.248652      1.529898      0.439322
  C      -7.657578      0.713609      1.503045
  S      -8.616815      1.349846      2.854734
  C      -7.321872     -0.640577      1.532771
  C     -10.122114     -4.987041      4.193800
  C      -8.893121     -5.395521      3.386859
  C      -7.593676     -5.189914      4.173755
  C      -7.341163     -3.685531      4.470633
  N      -7.350984     -3.433458      5.882933
  C      -7.071313     -2.158586      6.372522
  C      -7.055037     -1.021874      5.544873
  C      -6.763932      0.229762      6.089390
  C      -6.476157      0.380446      7.442776
  C      -6.496267     -0.753563      8.270766
  S      -6.143015     -0.671339     10.009179
  C      -6.798279     -2.009769      7.745814
  C      -1.170279     -3.328544      6.898280
  C      -2.442697     -2.746183      6.278221
  C      -3.691525     -3.644252      6.201631
  C      -4.082644     -4.241196      7.571498
  N      -5.274959     -5.065751      7.396235
  C      -5.746594     -5.864585      8.443697
  C      -5.239230     -5.866835      9.748864
  C      -5.857962     -6.648793     10.729670
  C      -6.980995     -7.423073     10.461174
  C      -7.513674     -7.401687      9.158356
  S      -9.003207     -8.252481      8.702870
  C      -6.896917     -6.638958      8.172150
  H      -1.565658     -1.198224     -0.955179
  H      -2.539653     -0.677751      0.437457
  H      -3.334267     -1.110561     -1.082460
  H      -1.743543     -3.052872      0.718560
  H      -2.511279     -3.497845     -0.806083
  H      -4.055978     -2.255578      1.519454
  H      -5.007414     -2.900244     -1.109563
  H      -5.391849     -4.287546     -0.136831
  H      -6.560780     -3.031016      1.412536
  H      -5.626569     -0.814154     -1.427565
  H      -6.193513      1.571882     -1.429689
  H      -7.506628      2.587277      0.421184
  H      -8.631937      2.636104      2.435481
  H      -7.635197     -1.256176      2.378186
  H     -11.048118     -5.172313      3.633008
  H     -10.106168     -3.919931      4.457734
  H     -10.174627     -5.561787      5.132000
  H      -8.820654     -4.821115      2.448114
  H      -8.976691     -6.457780      3.104612
  H      -7.732316     -5.688313      5.156235
  H      -8.087892     -3.049392      3.965640
  H      -6.357346     -3.345396      3.977025
  H      -6.876826     -4.159644      6.436966
  H      -7.256338     -1.115072      4.481806
  H      -6.755092      1.100438      5.431566
  H      -6.241301      1.362623      7.852896
  H      -5.877925      0.653112     10.046596
  H      -6.828279     -2.888243      8.396062
  H      -0.802535     -4.198330      6.340390
  H      -1.328083     -3.644328      7.939438
  H      -0.371324     -2.573979      6.899409
  H      -2.730021     -1.833732      6.827699
  H      -2.233527     -2.421769      5.245963
  H      -4.517639     -2.968500      5.922461
  H      -3.231634     -4.809311      7.997866
  H      -4.303795     -3.417405      8.269673
  H      -5.161988     -5.555934      6.500686
  H      -4.382864     -5.256248     10.030780
  H      -5.446822     -6.640898     11.740250
  H      -7.452057     -8.012513     11.246652
  H      -9.250481     -8.800421      9.914207
  H      -7.340730     -6.583955      7.175678
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.424298581595
  N      -3.820283     -4.304954      1.727499
  C      -3.314427     -5.519319      1.090880
  C      -2.848455     -6.488501      2.171233
  N      -3.885462     -6.601252      3.240798
  C      -4.999237     -7.516407      2.834796
  C      -6.285291     -7.151881      3.573288
  N      -6.422942     -5.702442      3.547321
  Mo     -4.754053     -4.661371      3.471714
  N      -3.686862     -4.667831      5.153120
  C      -2.719278     -5.770773      5.260532
  C      -3.294653     -6.996561      4.558144
  H      -2.506801     -6.051484      6.309117
  H      -1.741492     -5.505422      4.813019
  H      -4.113356     -7.411698      5.163242
  H      -2.532756     -7.783862      4.415515
  H      -7.125392     -7.664513      3.067006
  H      -6.273466     -7.541542      4.614298
  H      -5.152711     -7.367177      1.757726
  H      -4.700873     -8.565962      3.004336
  H      -2.450311     -5.322160      0.431379
  H      -4.073510     -6.012430      0.444837
  H      -1.941913     -6.089929      2.647535
  H      -2.614363     -7.488792      1.764854
  C      -2.505742     -1.387709     -0.403793
  C      -2.606171     -2.834145      0.075298
  C      -3.896714     -3.122023      0.862171
  C      -5.157604     -3.222590     -0.047824
  N      -6.345600     -2.619721      0.532065
  C      -6.581892     -1.258110      0.510304
  C      -6.137578     -0.430915     -0.541220
  C      -6.460359      0.924665     -0.549745
  C      -7.228365      1.503535      0.460282
  C      -7.678236      0.684473      1.508052
  S      -8.675539      1.315419      2.835261
  C      -7.351061     -0.672076      1.538469
  C     -10.133499     -4.976937      4.267504
  C      -8.908120     -5.375444      3.447255
  C      -7.595924     -5.151232      4.214041
  C      -7.346969     -3.638025      4.479625
  N      -7.332059     -3.334788      5.881997
  C      -7.063817     -2.047384      6.342476
  C      -7.070277     -0.915633      5.504659
  C      -6.790609      0.343601      6.037042
  C      -6.488118      0.511098      7.386885
  C      -6.481766     -0.616989      8.223732
  S      -6.103518     -0.516195      9.956453
  C      -6.775228     -1.880104      7.711535
  C      -1.155350     -3.336700      6.903481
  C      -2.432439     -2.753216      6.293073
  C      -3.679755     -3.656067      6.215401
  C      -4.056867     -4.267055      7.580823
  N      -5.235661     -5.100397      7.395012
  C      -5.725564     -5.906994      8.419632
  C      -5.299853     -5.859701      9.754252
  C      -5.935717     -6.665219     10.707067
  C      -6.988402     -7.515587     10.375848
  C      -7.427345     -7.550320      9.038393
  S      -8.802201     -8.528229      8.485864
  C      -6.798068     -6.760901      8.083556
  H      -1.565640     -1.215783     -0.947364
  H      -2.538299     -0.687252      0.444498
  H      -3.333622     -1.121016     -1.076728
  H      -1.751596     -3.064832      0.733382
  H      -2.522573     -3.512234     -0.791108
  H      -4.064283     -2.261273      1.533947
  H      -5.011311     -2.896922     -1.087688
  H      -5.387082     -4.300709     -0.136920
  H      -6.584599     -3.070955      1.419539
  H      -5.558226     -0.847535     -1.364421
  H      -6.107887      1.547989     -1.374170
  H      -7.477674      2.564635      0.437885
  H      -8.667208      2.604346      2.425584
  H      -7.695530     -1.295780      2.367647
  H     -11.065068     -5.179604      3.719791
  H     -10.130692     -3.907938      4.525264
  H     -10.165730     -5.545928      5.211837
  H      -8.853799     -4.809803      2.500986
  H      -8.985083     -6.440103      3.176140
  H      -7.723059     -5.636817      5.207163
  H      -8.105545     -3.022434      3.972691
  H      -6.378147     -3.310031      3.961587
  H      -6.837057     -4.034275      6.448438
  H      -7.283942     -1.015882      4.442921
  H      -6.803856      1.209830      5.373232
  H      -6.261684      1.500119      7.786593
  H      -5.856928      0.813255      9.978354
  H      -6.782028     -2.754267      8.366237
  H      -0.787741     -4.200439      6.334118
  H      -1.306771     -3.662423      7.942907
  H      -0.358413     -2.579511      6.908982
  H      -2.718378     -1.846998      6.853941
  H      -2.228539     -2.417813      5.262493
  H      -4.512637     -2.981842      5.946116
  H      -3.209569     -4.841314      8.002365
  H      -4.280898     -3.452145      8.288171
  H      -5.136606     -5.579412      6.494776
  H      -4.495608     -5.196186     10.071075
  H      -5.592518     -6.621943     11.742745
  H      -7.470721     -8.129791     11.136662
  H      -9.090160     -9.084235      9.684612
  H      -7.163185     -6.763061      7.053164
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.425866973567
  N      -3.819909     -4.292536      1.731375
  C      -3.302174     -5.505237      1.099171
  C      -2.842215     -6.471659      2.182490
  N      -3.884457     -6.591158      3.243107
  C      -4.993980     -7.508049      2.835140
  C      -6.280957     -7.152532      3.573728
  N      -6.421799     -5.704196      3.554619
  Mo     -4.758680     -4.656784      3.467145
  N      -3.694308     -4.656937      5.149316
  C      -2.728127     -5.758965      5.265416
  C      -3.299415     -6.983329      4.564504
  H      -2.520186     -6.037420      6.314703
  H      -1.748760     -5.494233      4.820469
  H      -4.122699     -7.395324      5.166627
  H      -2.539102     -7.773612      4.428918
  H      -7.120845     -7.666479      3.068578
  H      -6.264360     -7.544694      4.613206
  H      -5.143833     -7.358529      1.757481
  H      -4.699601     -8.558911      3.005485
  H      -2.431048     -5.303835      0.449552
  H      -4.054301     -6.000496      0.446621
  H      -1.942061     -6.066604      2.666024
  H      -2.600628     -7.470460      1.775432
  C      -2.510110     -1.376722     -0.403538
  C      -2.611452     -2.821832      0.080357
  C      -3.903953     -3.113231      0.862991
  C      -5.162771     -3.229393     -0.048190
  N      -6.366186     -2.650963      0.529516
  C      -6.616682     -1.290700      0.526474
  C      -6.154943     -0.443598     -0.501950
  C      -6.492938      0.908106     -0.495913
  C      -7.293074      1.462092      0.505328
  C      -7.762824      0.620945      1.527970
  S      -8.801919      1.213865      2.840482
  C      -7.421760     -0.732686      1.541013
  C     -10.138511     -4.985179      4.272196
  C      -8.904533     -5.361000      3.452138
  C      -7.593229     -5.151114      4.227605
  C      -7.320595     -3.649524      4.506403
  N      -7.301159     -3.330435      5.907079
  C      -6.994388     -2.047922      6.350996
  C      -6.941094     -0.927417      5.499205
  C      -6.624921      0.326774      6.023512
  C      -6.340699      0.501132      7.377280
  C      -6.390655     -0.616585      8.227694
  S      -6.036740     -0.509356      9.964682
  C      -6.723647     -1.872946      7.723549
  C      -1.164800     -3.349719      6.916775
  C      -2.430411     -2.751055      6.297177
  C      -3.685879     -3.642843      6.207868
  C      -4.074598     -4.247795      7.569948
  N      -5.253249     -5.073337      7.366350
  C      -5.777271     -5.869628      8.381104
  C      -5.413283     -5.763371      9.732605
  C      -6.062634     -6.561774     10.682004
  C      -7.063591     -7.465371     10.327281
  C      -7.430005     -7.567356      8.972572
  S      -8.720777     -8.637261      8.391012
  C      -6.790761     -6.780945      8.019297
  H      -1.566282     -1.204500     -0.941804
  H      -2.550348     -0.673414      0.442465
  H      -3.332490     -1.113708     -1.084082
  H      -1.759071     -3.046854      0.743552
  H      -2.523860     -3.503910     -0.783086
  H      -4.080006     -2.252416      1.532260
  H      -5.021966     -2.890968     -1.083611
  H      -5.374383     -4.317197     -0.148997
  H      -6.609961     -3.116038      1.408197
  H      -5.551058     -0.843795     -1.315096
  H      -6.126003      1.549231     -1.300700
  H      -7.552141      2.521990      0.492093
  H      -8.796901      2.510330      2.456118
  H      -7.787339     -1.379995      2.343786
  H     -11.065205     -5.174351      3.710767
  H     -10.136882     -3.922995      4.558900
  H     -10.178280     -5.577671      5.201127
  H      -8.850068     -4.778005      2.516075
  H      -8.976269     -6.419898      3.159077
  H      -7.724653     -5.645834      5.215884
  H      -8.069559     -3.023235      3.999855
  H      -6.353134     -3.340222      3.982337
  H      -6.831789     -4.038366      6.485226
  H      -7.137022     -1.028509      4.433551
  H      -6.595466      1.185387      5.349800
  H      -6.085498      1.486550      7.769459
  H      -5.737255      0.810074      9.975172
  H      -6.776317     -2.738021      8.386931
  H      -0.796278     -4.214340      6.347666
  H      -1.327987     -3.676761      7.954222
  H      -0.360959     -2.599170      6.934500
  H      -2.711481     -1.846801      6.864256
  H      -2.214568     -2.410706      5.270506
  H      -4.511158     -2.963458      5.929326
  H      -3.239522     -4.832620      7.998360
  H      -4.297505     -3.433117      8.276795
  H      -5.154724     -5.555232      6.467727
  H      -4.643276     -5.061556     10.053024
  H      -5.772685     -6.474098     11.731579
  H      -7.557781     -8.075229     11.084993
  H      -9.040399     -9.161628      9.596234
  H      -7.092746     -6.841005      6.970132
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.427132376190
  N      -3.802843     -4.285474      1.729741
  C      -3.289110     -5.500311      1.095710
  C      -2.840169     -6.473031      2.177525
  N      -3.886272     -6.591762      3.232688
  C      -4.999756     -7.499537      2.820226
  C      -6.283715     -7.141001      3.561239
  N      -6.416889     -5.691004      3.550370
  Mo     -4.747235     -4.652978      3.459299
  N      -3.678754     -4.660832      5.138744
  C      -2.723462     -5.773925      5.255306
  C      -3.305546     -6.992612      4.553722
  H      -2.517784     -6.054788      6.304681
  H      -1.741563     -5.518009      4.810307
  H      -4.133298     -7.397071      5.154250
  H      -2.554667     -7.791499      4.417597
  H      -7.126821     -7.649059      3.056034
  H      -6.266273     -7.538394      4.599294
  H      -5.146782     -7.345015      1.742658
  H      -4.716664     -8.554408      2.987362
  H      -2.412604     -5.302124      0.452702
  H      -4.041541     -5.987302      0.437769
  H      -1.940981     -6.072940      2.666553
  H      -2.601761     -7.470485      1.766162
  C      -2.500249     -1.374870     -0.417654
  C      -2.601196     -2.816769      0.074945
  C      -3.892970     -3.107929      0.859059
  C      -5.151191     -3.231937     -0.050655
  N      -6.363743     -2.679219      0.534134
  C      -6.631656     -1.320204      0.566037
  C      -6.150421     -0.432925     -0.419745
  C      -6.506287      0.913400     -0.377286
  C      -7.340776      1.423370      0.618833
  C      -7.828927      0.543880      1.598846
  S      -8.909807      1.079561      2.901124
  C      -7.472000     -0.805931      1.575125
  C     -10.134277     -4.996462      4.279618
  C      -8.897847     -5.350711      3.454453
  C      -7.586965     -5.135241      4.226639
  C      -7.319411     -3.637101      4.504671
  N      -7.288398     -3.319858      5.903630
  C      -6.973477     -2.037276      6.335797
  C      -6.911594     -0.925555      5.474184
  C      -6.587156      0.330346      5.989536
  C      -6.299767      0.514679      7.341040
  C      -6.354073     -0.596221      8.200731
  S      -5.995049     -0.478193      9.935471
  C      -6.697880     -1.853221      7.706483
  C      -1.133622     -3.392129      6.917436
  C      -2.388075     -2.774950      6.293259
  C      -3.656312     -3.648482      6.198817
  C      -4.058853     -4.249746      7.561210
  N      -5.247046     -5.060417      7.350143
  C      -5.806710     -5.838488      8.357256
  C      -5.520645     -5.655353      9.721097
  C      -6.193047     -6.429683     10.672275
  C      -7.142018     -7.383748     10.308057
  C      -7.426255     -7.566299      8.943249
  S      -8.636172     -8.720591      8.351465
  C      -6.761958     -6.805493      7.984351
  H      -1.554474     -1.204764     -0.952588
  H      -2.545944     -0.666399      0.423433
  H      -3.318429     -1.117684     -1.104814
  H      -1.749181     -3.036164      0.739844
  H      -2.513578     -3.503983     -0.784020
  H      -4.071983     -2.246279      1.526709
  H      -5.016229     -2.878126     -1.082254
  H      -5.347916     -4.316314     -0.165549
  H      -6.608882     -3.168009      1.399495
  H      -5.516964     -0.798708     -1.225150
  H      -6.124591      1.586538     -1.148056
  H      -7.610982      2.479875      0.632711
  H      -8.921891      2.385931      2.551835
  H      -7.855863     -1.486800      2.340518
  H     -11.058719     -5.185844      3.715625
  H     -10.139322     -3.938101      4.580847
  H     -10.168905     -5.601163      5.200214
  H      -8.854034     -4.759910      2.523174
  H      -8.957508     -6.408060      3.151939
  H      -7.714706     -5.631193      5.213519
  H      -8.080138     -3.014126      4.008144
  H      -6.361995     -3.317387      3.967686
  H      -6.817263     -4.031484      6.478485
  H      -7.106859     -1.030822      4.408630
  H      -6.554849      1.183986      5.309848
  H      -6.038730      1.501696      7.724528
  H      -5.690571      0.840115      9.936650
  H      -6.755773     -2.713899      8.376653
  H      -0.770771     -4.259109      6.349331
  H      -1.305776     -3.718298      7.953481
  H      -0.320625     -2.651582      6.941945
  H      -2.658412     -1.870013      6.864331
  H      -2.163191     -2.433344      5.269382
  H      -4.469158     -2.956613      5.918015
  H      -3.237113     -4.850749      7.995374
  H      -4.271864     -3.432345      8.267621
  H      -5.157382     -5.541296      6.447880
  H      -4.790958     -4.911424     10.039547
  H      -5.966871     -6.282279     11.730424
  H      -7.657377     -7.973380     11.067145
  H      -8.999137     -9.197110      9.564262
  H      -6.994529     -6.934240      6.924195
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.427980125412
  N      -3.787219     -4.262213      1.751726
  C      -3.271008     -5.470099      1.103943
  C      -2.830011     -6.458364      2.175127
  N      -3.880191     -6.590449      3.224085
  C      -4.994573     -7.489137      2.798202
  C      -6.278598     -7.139609      3.544669
  N      -6.410195     -5.688411      3.556190
  Mo     -4.737113     -4.652739      3.471302
  N      -3.662639     -4.676280      5.146120
  C      -2.713002     -5.796972      5.253682
  C      -3.301183     -7.007981      4.541034
  H      -2.509078     -6.086835      6.301205
  H      -1.729654     -5.541203      4.811691
  H      -4.130817     -7.413284      5.137616
  H      -2.556716     -7.811134      4.397089
  H      -7.121343     -7.641144      3.033114
  H      -6.259460     -7.552749      4.576982
  H      -5.140613     -7.319378      1.722641
  H      -4.718425     -8.548432      2.950877
  H      -2.388800     -5.264381      0.471428
  H      -4.020232     -5.944572      0.433901
  H      -1.933359     -6.064701      2.673326
  H      -2.589971     -7.448776      1.749020
  C      -2.523477     -1.332928     -0.394799
  C      -2.608419     -2.774332      0.100823
  C      -3.895521     -3.080182      0.887116
  C      -5.152406     -3.213416     -0.023396
  N      -6.374993     -2.682042      0.559649
  C      -6.663429     -1.325670      0.600981
  C      -6.143045     -0.414153     -0.342253
  C      -6.524080      0.925152     -0.299418
  C      -7.420999      1.405200      0.654735
  C      -7.948451      0.503739      1.592089
  S      -9.111598      1.001792      2.835580
  C      -7.567417     -0.840005      1.569487
  C     -10.129519     -5.009969      4.292855
  C      -8.890998     -5.354348      3.467526
  C      -7.579941     -5.131921      4.235325
  C      -7.312519     -3.633668      4.496257
  N      -7.265836     -3.302373      5.890328
  C      -6.921552     -2.018774      6.293060
  C      -6.830823     -0.932329      5.403547
  C      -6.476208      0.327845      5.888806
  C      -6.183540      0.539438      7.234179
  C      -6.263408     -0.548247      8.121806
  S      -5.896584     -0.397216      9.851640
  C      -6.639669     -1.807494      7.658903
  C      -1.119972     -3.449316      6.967532
  C      -2.362993     -2.815995      6.336732
  C      -3.637656     -3.677144      6.218677
  C      -4.059745     -4.290180      7.572867
  N      -5.254281     -5.090597      7.346228
  C      -5.840333     -5.861038      8.344932
  C      -5.589265     -5.632536      9.711435
  C      -6.272939     -6.381349     10.670697
  C      -7.203704     -7.355070     10.313487
  C      -7.451592     -7.586795      8.950916
  S      -8.628549     -8.783710      8.380378
  C      -6.771256     -6.852557      7.978192
  H      -1.577114     -1.152804     -0.924672
  H      -2.583328     -0.622957      0.443816
  H      -3.339637     -1.088313     -1.088811
  H      -1.753886     -2.983010      0.765359
  H      -2.516027     -3.462647     -0.756332
  H      -4.082634     -2.223538      1.559199
  H      -5.018134     -2.837173     -1.048403
  H      -5.333475     -4.291573     -0.154110
  H      -6.628447     -3.183086      1.415615
  H      -5.456987     -0.756747     -1.113607
  H      -6.111689      1.617174     -1.036617
  H      -7.709126      2.456390      0.667271
  H      -9.146768      2.308154      2.487012
  H      -7.988613     -1.539849      2.295243
  H     -11.051301     -5.194184      3.723874
  H     -10.132760     -3.954262      4.603482
  H     -10.167722     -5.621430      5.207433
  H      -8.856596     -4.760961      2.537804
  H      -8.941028     -6.411461      3.161223
  H      -7.701744     -5.622398      5.225314
  H      -8.082620     -3.016596      4.002975
  H      -6.364948     -3.312068      3.937827
  H      -6.803250     -4.016725      6.469560
  H      -7.025128     -1.056582      4.340137
  H      -6.424438      1.164049      5.189025
  H      -5.899039      1.529255      7.592292
  H      -5.558456      0.912164      9.821372
  H      -6.718065     -2.650233      8.350714
  H      -0.750597     -4.309431      6.394475
  H      -1.307294     -3.787300      7.996977
  H      -0.304144     -2.712819      7.013710
  H      -2.633433     -1.919269      6.920428
  H      -2.124522     -2.459770      5.321449
  H      -4.439958     -2.973485      5.938151
  H      -3.249104     -4.904822      8.009837
  H      -4.270820     -3.476489      8.283701
  H      -5.167011     -5.558860      6.436057
  H      -4.872309     -4.870973     10.015390
  H      -6.075569     -6.198577     11.728753
  H      -7.731854     -7.924234     11.078896
  H      -9.008627     -9.219129      9.603174
  H      -6.970639     -7.024590      6.917693
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.428639857443
  N      -3.777387     -4.256062      1.750516
  C      -3.260540     -5.464603      1.103609
  C      -2.824517     -6.455299      2.175642
  N      -3.878140     -6.587148      3.222478
  C      -4.993303     -7.482049      2.791813
  C      -6.278263     -7.131297      3.537733
  N      -6.407296     -5.679847      3.555994
  Mo     -4.730453     -4.646710      3.468777
  N      -3.652152     -4.671563      5.141139
  C      -2.708973     -5.797653      5.252423
  C      -3.302819     -7.007277      4.540230
  H      -2.508709     -6.085614      6.301195
  H      -1.723443     -5.547530      4.812413
  H      -4.135129     -7.407314      5.136461
  H      -2.563173     -7.814936      4.397165
  H      -7.120446     -7.629359      3.022116
  H      -6.261912     -7.550165      4.567963
  H      -5.138127     -7.308747      1.716709
  H      -4.719419     -8.542362      2.941190
  H      -2.375319     -5.259445      0.475183
  H      -4.007298     -5.936872      0.429491
  H      -1.928370     -6.063910      2.676312
  H      -2.584365     -7.445114      1.748484
  C      -2.519599     -1.334920     -0.413278
  C      -2.603930     -2.772184      0.094055
  C      -3.891826     -3.076952      0.880582
  C      -5.146289     -3.221161     -0.030799
  N      -6.377221     -2.721409      0.559761
  C      -6.682987     -1.371058      0.638172
  C      -6.147234     -0.418426     -0.253890
  C      -6.541190      0.915300     -0.168343
  C      -7.462511      1.350705      0.783129
  C      -8.004560      0.408728      1.670598
  S      -9.191924      0.851008      2.911791
  C      -7.615578     -0.930879      1.601724
  C     -10.126018     -4.990401      4.282906
  C      -8.888326     -5.342113      3.459855
  C      -7.579233     -5.123315      4.231391
  C      -7.309780     -3.623651      4.487889
  N      -7.261302     -3.288499      5.881539
  C      -6.897034     -2.006426      6.275301
  C      -6.787903     -0.931182      5.374055
  C      -6.412726      0.328224      5.846933
  C      -6.117492      0.548589      7.189655
  C      -6.217101     -0.528068      8.088901
  S      -5.847575     -0.365476      9.816996
  C      -6.615117     -1.785423      7.639508
  C      -1.108667     -3.463073      6.971526
  C      -2.345015     -2.820795      6.336880
  C      -3.624964     -3.672162      6.212813
  C      -4.061179     -4.278477      7.565639
  N      -5.255746     -5.078586      7.334791
  C      -5.861580     -5.834517      8.327554
  C      -5.669616     -5.564317      9.697075
  C      -6.373831     -6.301647     10.648990
  C      -7.268866     -7.305921     10.282629
  C      -7.454432     -7.581116      8.918416
  S      -8.574060     -8.826559      8.335906
  C      -6.751552     -6.859572      7.952902
  H      -1.567741     -1.156448     -0.933753
  H      -2.591767     -0.617213      0.417700
  H      -3.327558     -1.100152     -1.120174
  H      -1.750745     -2.974064      0.762436
  H      -2.507446     -3.466997     -0.757301
  H      -4.082932     -2.217681      1.547990
  H      -5.016712     -2.828904     -1.050858
  H      -5.306324     -4.298910     -0.177777
  H      -6.628127     -3.248203      1.400815
  H      -5.435339     -0.723257     -1.017463
  H      -6.115538      1.639808     -0.865770
  H      -7.756832      2.399077      0.832942
  H      -9.240235      2.167565      2.605371
  H      -8.050943     -1.661129      2.287192
  H     -11.047606     -5.163720      3.710209
  H     -10.119917     -3.935717      4.596769
  H     -10.172836     -5.604790      5.195939
  H      -8.850428     -4.747850      2.530752
  H      -8.941581     -6.398498      3.151623
  H      -7.704529     -5.611795      5.222343
  H      -8.079191     -3.006340      3.993981
  H      -6.362062     -3.304840      3.925261
  H      -6.813661     -4.007531      6.464381
  H      -6.984320     -1.062043      4.311692
  H      -6.345617      1.156571      5.138975
  H      -5.816475      1.537190      7.537544
  H      -5.484866      0.936603      9.773254
  H      -6.708691     -2.619104      8.340209
  H      -0.741559     -4.324366      6.398723
  H      -1.303229     -3.802052      7.999333
  H      -0.288717     -2.731549      7.022844
  H      -2.612219     -1.923266      6.920906
  H      -2.100566     -2.464562      5.323078
  H      -4.420458     -2.962214      5.927866
  H      -3.256887     -4.892108      8.015611
  H      -4.276338     -3.457743      8.267161
  H      -5.171135     -5.543031      6.423813
  H      -4.979908     -4.780099     10.006356
  H      -6.222396     -6.086487     11.708563
  H      -7.814330     -7.866707     11.041988
  H      -8.988415     -9.241532      9.554470
  H      -6.900068     -7.071497      6.890972
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.429227825484
  N      -3.768475     -4.249732      1.753739
  C      -3.251547     -5.457616      1.105729
  C      -2.820936     -6.452366      2.176465
  N      -3.877465     -6.584410      3.220960
  C      -4.994979     -7.472759      2.783420
  C      -6.280863     -7.121963      3.529110
  N      -6.405323     -5.670970      3.557581
  Mo     -4.724102     -4.642181      3.471077
  N      -3.640505     -4.671911      5.139335
  C      -2.705606     -5.804120      5.252507
  C      -3.306527     -7.009598      4.538559
  H      -2.510702     -6.092514      6.301978
  H      -1.717202     -5.560528      4.815543
  H      -4.142230     -7.404119      5.134008
  H      -2.572105     -7.822088      4.395279
  H      -7.122965     -7.613813      3.007124
  H      -6.268784     -7.549827      4.555564
  H      -5.138468     -7.291738      1.709458
  H      -4.723642     -8.534580      2.925889
  H      -2.363102     -5.252590      0.481609
  H      -3.995770     -5.926821      0.426637
  H      -1.924542     -6.065302      2.680087
  H      -2.581993     -7.441615      1.747091
  C      -2.515893     -1.335642     -0.424949
  C      -2.599994     -2.768946      0.093882
  C      -3.888203     -3.072789      0.881182
  C      -5.140686     -3.223391     -0.031301
  N      -6.377913     -2.747115      0.562848
  C      -6.694107     -1.402042      0.666842
  C      -6.131640     -0.420202     -0.174801
  C      -6.535799      0.908984     -0.063935
  C      -7.492779      1.311502      0.866594
  C      -8.061855      0.339482      1.704116
  S      -9.293915      0.737769      2.916501
  C      -7.665008     -0.995618      1.607263
  C     -10.126367     -4.972900      4.268384
  C      -8.886048     -5.332661      3.452526
  C      -7.579335     -5.114155      4.229553
  C      -7.312920     -3.611267      4.481905
  N      -7.261389     -3.269809      5.874726
  C      -6.886509     -1.987630      6.261479
  C      -6.776949     -0.918197      5.352924
  C      -6.387734      0.340967      5.815709
  C      -6.080421      0.566089      7.154801
  C      -6.183054     -0.504297      8.061082
  S      -5.798785     -0.334645      9.785396
  C      -6.595189     -1.760972      7.622467
  C      -1.096107     -3.486645      6.978932
  C      -2.326655     -2.833082      6.344685
  C      -3.611741     -3.674801      6.212254
  C      -4.058253     -4.278204      7.561914
  N      -5.253435     -5.075333      7.327867
  C      -5.869767     -5.821580      8.318978
  C      -5.701352     -5.535390      9.688940
  C      -6.414585     -6.266485     10.638340
  C      -7.296954     -7.282296     10.270134
  C      -7.457020     -7.575484      8.906559
  S      -8.554162     -8.840868      8.322435
  C      -6.744833     -6.859464      7.943587
  H      -1.557526     -1.158016     -0.933995
  H      -2.602240     -0.610315      0.398122
  H      -3.314131     -1.111157     -1.146417
  H      -1.747813     -2.964689      0.765576
  H      -2.499741     -3.469791     -0.752197
  H      -4.081184     -2.212211      1.546061
  H      -5.010965     -2.814156     -1.044649
  H      -5.284805     -4.302617     -0.195052
  H      -6.633147     -3.294407      1.389200
  H      -5.387387     -0.696853     -0.917854
  H      -6.088345      1.656287     -0.722731
  H      -7.794065      2.356824      0.938839
  H      -9.357873      2.058717      2.632925
  H      -8.124970     -1.747686      2.251788
  H     -11.045687     -5.135754      3.688620
  H     -10.112818     -3.918996      4.584626
  H     -10.186029     -5.588544      5.179432
  H      -8.842546     -4.739167      2.522850
  H      -8.941248     -6.388885      3.144712
  H      -7.707826     -5.599187      5.222014
  H      -8.084586     -2.997905      3.988812
  H      -6.369236     -3.291839      3.913035
  H      -6.820484     -3.989558      6.460312
  H      -6.986265     -1.052569      4.293220
  H      -6.318607      1.165271      5.103110
  H      -5.768805      1.554205      7.495015
  H      -5.422699      0.963122      9.730423
  H      -6.689525     -2.589671      8.328444
  H      -0.732814     -4.346855      6.401564
  H      -1.296576     -3.831344      8.003774
  H      -0.271949     -2.760448      7.037305
  H      -2.590022     -1.936638      6.932254
  H      -2.077607     -2.473153      5.333175
  H      -4.401123     -2.958396      5.925411
  H      -3.258947     -4.892847      8.018361
  H      -4.274267     -3.453326      8.258422
  H      -5.174164     -5.533659      6.413891
  H      -5.021435     -4.743226     10.000402
  H      -6.281211     -6.037674     11.697610
  H      -7.850434     -7.838407     11.027261
  H      -8.981076     -9.246644      9.539693
  H      -6.872394     -7.089743      6.882626
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.429782202074
  N      -3.761344     -4.242412      1.762607
  C      -3.242663     -5.448772      1.113691
  C      -2.817541     -6.447087      2.183018
  N      -3.877182     -6.580354      3.224067
  C      -4.995803     -7.463644      2.779287
  C      -6.283600     -7.114795      3.523328
  N      -6.404878     -5.664696      3.560137
  Mo     -4.720751     -4.638170      3.478263
  N      -3.633875     -4.671088      5.143214
  C      -2.706159     -5.808220      5.259127
  C      -3.311472     -7.009826      4.541883
  H      -2.518185     -6.097722      6.309387
  H      -1.714456     -5.569998      4.826771
  H      -4.150648     -7.400293      5.135415
  H      -2.580485     -7.825667      4.399256
  H      -7.124258     -7.601683      2.994076
  H      -6.276656     -7.551108      4.546217
  H      -5.137315     -7.274651      1.706450
  H      -4.725312     -8.526538      2.914989
  H      -2.350563     -5.243238      0.494790
  H      -3.983019     -5.915871      0.428802
  H      -1.921615     -6.063812      2.690464
  H      -2.578859     -7.435796      1.751976
  C      -2.515293     -1.333066     -0.429526
  C      -2.598845     -2.762368      0.100884
  C      -3.886526     -3.066868      0.889730
  C      -5.137719     -3.220845     -0.023432
  N      -6.381279     -2.770263      0.575623
  C      -6.709954     -1.431717      0.710679
  C      -6.117757     -0.416994     -0.068279
  C      -6.535145      0.905767      0.072135
  C      -7.534534      1.269934      0.973663
  C      -8.134137      0.263898      1.748578
  S      -9.420527      0.609606      2.920467
  C      -7.725203     -1.064343      1.620475
  C     -10.128385     -4.951018      4.248922
  C      -8.884694     -5.323505      3.443543
  C      -7.580247     -5.106746      4.226798
  C      -7.309443     -3.602720      4.469132
  N      -7.254556     -3.244593      5.857916
  C      -6.860253     -1.962357      6.224513
  C      -6.741606     -0.909939      5.296816
  C      -6.330917      0.350817      5.735799
  C      -6.012473      0.593353      7.069634
  C      -6.126414     -0.459694      7.994429
  S      -5.730952     -0.265722      9.713905
  C      -6.559205     -1.717795      7.579772
  C      -1.095370     -3.499162      6.998286
  C      -2.321730     -2.839405      6.362424
  C      -3.608604     -3.676986      6.218347
  C      -4.064689     -4.281715      7.563454
  N      -5.259154     -5.076937      7.323274
  C      -5.881557     -5.820190      8.311659
  C      -5.721428     -5.535087      9.682865
  C      -6.437957     -6.267787     10.628550
  C      -7.316175     -7.286408     10.256347
  C      -7.467731     -7.579573      8.891783
  S      -8.555635     -8.851500      8.302633
  C      -6.753192     -6.860442      7.932772
  H      -1.549579     -1.155225     -0.924725
  H      -2.618282     -0.600204      0.384985
  H      -3.301723     -1.119937     -1.167703
  H      -1.747237     -2.951831      0.775237
  H      -2.494729     -3.468639     -0.740309
  H      -4.080455     -2.206232      1.554145
  H      -5.005912     -2.791351     -1.028062
  H      -5.266491     -4.299949     -0.207104
  H      -6.643722     -3.343048      1.381842
  H      -5.335720     -0.660574     -0.783274
  H      -6.063028      1.678426     -0.538476
  H      -7.845651      2.310367      1.071669
  H      -9.494973      1.936949      2.671976
  H      -8.211732     -1.840728      2.215336
  H     -11.044447     -5.103191      3.660840
  H     -10.106511     -3.897159      4.564929
  H     -10.204036     -5.565334      5.159152
  H      -8.832297     -4.733859      2.511594
  H      -8.944717     -6.380332      3.139580
  H      -7.713414     -5.584909      5.221945
  H      -8.078939     -2.992077      3.971342
  H      -6.366651     -3.293750      3.895115
  H      -6.824892     -3.962311      6.453385
  H      -6.962900     -1.059057      4.241242
  H      -6.252559      1.162281      5.009466
  H      -5.684290      1.582235      7.391815
  H      -5.334000      1.024537      9.633440
  H      -6.661952     -2.532775      8.300162
  H      -0.731235     -4.355919      6.416137
  H      -1.302055     -3.851500      8.019309
  H      -0.270453     -2.774733      7.065916
  H      -2.586014     -1.945328      6.953298
  H      -2.067512     -2.474087      5.353960
  H      -4.394183     -2.957003      5.929099
  H      -3.268848     -4.897462      8.023868
  H      -4.282370     -3.455549      8.258063
  H      -5.184422     -5.526889      6.404621
  H      -5.045162     -4.741793     10.000087
  H      -6.310310     -6.038219     11.688425
  H      -7.872128     -7.844163     11.010504
  H      -8.984160     -9.260443      9.518286
  H      -6.874146     -7.093617      6.871653
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.430296203092
  N      -3.756929     -4.241821      1.763807
  C      -3.237684     -5.449092      1.117883
  C      -2.817726     -6.447344      2.188768
  N      -3.879765     -6.577474      3.227192
  C      -5.000111     -7.456922      2.778812
  C      -6.288925     -7.106692      3.520516
  N      -6.406549     -5.656780      3.560559
  Mo     -4.719352     -4.634145      3.479970
  N      -3.631008     -4.666733      5.142918
  C      -2.709777     -5.808229      5.263887
  C      -3.318985     -7.007706      4.546369
  H      -2.527891     -6.097101      6.315337
  H      -1.715106     -5.575999      4.835018
  H      -4.161258     -7.393272      5.138780
  H      -2.590780     -7.826649      4.406700
  H      -7.128901     -7.590029      2.986747
  H      -6.286545     -7.547223      4.541605
  H      -5.139570     -7.263717      1.706438
  H      -4.731136     -8.520584      2.911679
  H      -2.342568     -5.245852      0.502494
  H      -3.975168     -5.916223      0.429769
  H      -1.921785     -6.066660      2.698225
  H      -2.580432     -7.437209      1.759446
  C      -2.508381     -1.340755     -0.440111
  C      -2.594199     -2.766277      0.100178
  C      -3.882350     -3.068282      0.889323
  C      -5.131635     -3.221194     -0.026753
  N      -6.380730     -2.790919      0.573657
  C      -6.715799     -1.458010      0.740099
  C      -6.091849     -0.416154      0.025125
  C      -6.513316      0.901789      0.198736
  C      -7.546983      1.234724      1.073456
  C      -8.179330      0.200476      1.783453
  S      -9.510193      0.502191      2.917421
  C      -7.768030     -1.122634      1.619877
  C     -10.131507     -4.932783      4.234301
  C      -8.885219     -5.315210      3.437593
  C      -7.582606     -5.097138      4.224431
  C      -7.311731     -3.592246      4.461947
  N      -7.253107     -3.223667      5.848418
  C      -6.850964     -1.940054      6.201243
  C      -6.737056     -0.897073      5.261925
  C      -6.316557      0.365777      5.684032
  C      -5.984314      0.619687      7.012828
  C      -6.095006     -0.423290      7.948896
  S      -5.682534     -0.213197      9.662756
  C      -6.536803     -1.683980      7.550959
  C      -1.097586     -3.501460      7.005250
  C      -2.321349     -2.837439      6.368968
  C      -3.609316     -3.672668      6.218164
  C      -4.071855     -4.276330      7.561575
  N      -5.266045     -5.070238      7.318283
  C      -5.888526     -5.815007      8.305174
  C      -5.724397     -5.540084      9.677453
  C      -6.437316     -6.280275     10.620544
  C      -7.315031     -7.298089     10.245300
  C      -7.471023     -7.581532      8.878933
  S      -8.556820     -8.853519      8.284756
  C      -6.762193     -6.853184      7.923009
  H      -1.535460     -1.163642     -0.921328
  H      -2.626279     -0.601522      0.366575
  H      -3.282659     -1.136730     -1.194119
  H      -1.743819     -2.951732      0.777202
  H      -2.487684     -3.477294     -0.736771
  H      -4.075312     -2.206507      1.552686
  H      -4.994745     -2.772317     -1.022382
  H      -5.249235     -4.298728     -0.229005
  H      -6.655473     -3.388511      1.356958
  H      -5.278282     -0.632898     -0.662875
  H      -6.014986      1.695358     -0.362160
  H      -7.860284      2.271344      1.200236
  H      -9.577993      1.837824      2.716531
  H      -8.280530     -1.918947      2.164086
  H     -11.044759     -5.079327      3.640369
  H     -10.105042     -3.878293      4.548137
  H     -10.218290     -5.544608      5.144948
  H      -8.826379     -4.731126      2.502482
  H      -8.948502     -6.373454      3.139588
  H      -7.718611     -5.570677      5.221359
  H      -8.082364     -2.984442      3.963218
  H      -6.371331     -3.287117      3.883294
  H      -6.825843     -3.938120      6.449394
  H      -6.972094     -1.056145      4.210804
  H      -6.239879      1.169622      4.949025
  H      -5.648035      1.609898      7.322381
  H      -5.274363      1.072260      9.562792
  H      -6.635644     -2.491474      8.280067
  H      -0.733765     -4.355852      6.419362
  H      -1.307652     -3.859087      8.023736
  H      -0.272016     -2.778425      7.078527
  H      -2.585962     -1.944524      6.961484
  H      -2.064139     -2.469148      5.362267
  H      -4.392052     -2.951116      5.925711
  H      -3.277605     -4.892208      8.024627
  H      -4.289875     -3.449137      8.254903
  H      -5.195980     -5.513627      6.396257
  H      -5.048393     -4.748970     10.000797
  H      -6.305627     -6.057290     11.681321
  H      -7.866858     -7.862251     10.997670
  H      -8.979095     -9.272098      9.499366
  H      -6.887258     -7.079648      6.860919
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.430837131149
  N      -3.751988     -4.241480      1.767662
  C      -3.233191     -5.450160      1.124815
  C      -2.819495     -6.448752      2.197593
  N      -3.884063     -6.574786      3.233283
  C      -5.006880     -7.450438      2.782727
  C      -6.296240     -7.096698      3.521542
  N      -6.408711     -5.646218      3.561539
  Mo     -4.717829     -4.629758      3.483533
  N      -3.630792     -4.662912      5.146330
  C      -2.715923     -5.808936      5.272386
  C      -3.328516     -7.006099      4.554138
  H      -2.539813     -6.098122      6.324744
  H      -1.718387     -5.582396      4.847025
  H      -4.173943     -7.387333      5.144793
  H      -2.602899     -7.827954      4.417730
  H      -7.136168     -7.576808      2.984777
  H      -6.298515     -7.538534      4.542051
  H      -5.143413     -7.255022      1.710334
  H      -4.741169     -8.515062      2.914995
  H      -2.335070     -5.250004      0.512704
  H      -3.968594     -5.916606      0.433843
  H      -1.923494     -6.071035      2.709235
  H      -2.584451     -7.439993      1.770100
  C      -2.501159     -1.341147     -0.436715
  C      -2.587045     -2.765038      0.107866
  C      -3.876386     -3.068461      0.894038
  C      -5.121468     -3.219366     -0.028349
  N      -6.378723     -2.813482      0.570489
  C      -6.726121     -1.488224      0.768892
  C      -6.079697     -0.419801      0.115899
  C      -6.512145      0.890104      0.322578
  C      -7.577863      1.188957      1.170885
  C      -8.233357      0.127484      1.817393
  S      -9.606925      0.381387      2.911210
  C      -7.812340     -1.187585      1.619383
  C     -10.133992     -4.901745      4.215769
  C      -8.884939     -5.296629      3.429671
  C      -7.584578     -5.080001      4.220710
  C      -7.307188     -3.576281      4.451507
  N      -7.248311     -3.194272      5.834438
  C      -6.834495     -1.910107      6.169511
  C      -6.717174     -0.880431      5.215477
  C      -6.283946      0.383929      5.617974
  C      -5.942344      0.652917      6.941943
  C      -6.056342     -0.376350      7.892258
  S      -5.632776     -0.145677      9.601017
  C      -6.510144     -1.639001      7.513651
  C      -1.103019     -3.505511      7.016232
  C      -2.324117     -2.836342      6.380365
  C      -3.612812     -3.669595      6.222650
  C      -4.080891     -4.274668      7.563869
  N      -5.275184     -5.065892      7.315411
  C      -5.894242     -5.819258      8.298398
  C      -5.717880     -5.562557      9.671948
  C      -6.424753     -6.313736     10.611666
  C      -7.307124     -7.324997     10.231817
  C      -7.476244     -7.590093      8.862978
  S      -8.569095     -8.853038      8.262239
  C      -6.775206     -6.849869      7.910787
  H      -1.521552     -1.160692     -0.902857
  H      -2.635550     -0.599296      0.364931
  H      -3.263245     -1.144754     -1.205522
  H      -1.738431     -2.947129      0.787946
  H      -2.476213     -3.477743     -0.727149
  H      -4.070883     -2.207252      1.558006
  H      -4.977883     -2.749051     -1.013345
  H      -5.226534     -4.294172     -0.251133
  H      -6.666884     -3.437777      1.326924
  H      -5.239379     -0.608550     -0.547883
  H      -5.995677      1.704315     -0.190238
  H      -7.899330      2.219329      1.324688
  H      -9.672895      1.723643      2.760763
  H      -8.341869     -2.004441      2.114456
  H     -11.043883     -5.044188      3.615746
  H     -10.103010     -3.846044      4.525418
  H     -10.232217     -5.509251      5.127948
  H      -8.817234     -4.720321      2.490384
  H      -8.953458     -6.356837      3.139914
  H      -7.726274     -5.547937      5.219428
  H      -8.073365     -2.967520      3.946992
  H      -6.364179     -3.281762      3.872768
  H      -6.828114     -3.905425      6.444931
  H      -6.961054     -1.052202      4.168474
  H      -6.203465      1.176923      4.871621
  H      -5.595844      1.644150      7.236507
  H      -5.210140      1.133245      9.478730
  H      -6.609929     -2.436379      8.253724
  H      -0.739460     -4.356784      6.425675
  H      -1.315930     -3.869275      8.031930
  H      -0.276672     -2.784082      7.095891
  H      -2.589000     -1.945407      6.975741
  H      -2.063841     -2.464107      5.375918
  H      -4.392923     -2.946773      5.927493
  H      -3.288267     -4.892754      8.027183
  H      -4.298668     -3.449284      8.259507
  H      -5.210053     -5.501313      6.389125
  H      -5.038284     -4.777425     10.002158
  H      -6.282935     -6.103924     11.673800
  H      -7.852845     -7.897989     10.981904
  H      -8.981696     -9.285394      9.475411
  H      -6.911130     -7.061074      6.846916
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.431411825442
  N      -3.748130     -4.243222      1.771631
  C      -3.229775     -5.453998      1.133275
  C      -2.822657     -6.451602      2.209545
  N      -3.890061     -6.572300      3.242229
  C      -5.015280     -7.445236      2.791202
  C      -6.304649     -7.086285      3.526747
  N      -6.411506     -5.634515      3.563184
  Mo     -4.717418     -4.625058      3.486743
  N      -3.634478     -4.657372      5.151448
  C      -2.725460     -5.807868      5.283851
  C      -3.340162     -7.003638      4.565596
  H      -2.554633     -6.097194      6.337112
  H      -1.725268     -5.586701      4.861787
  H      -4.188717     -7.381032      5.154020
  H      -2.616572     -7.828014      4.433640
  H      -7.145168     -7.564257      2.989177
  H      -6.310726     -7.526029      4.548100
  H      -5.148187     -7.250479      1.718164
  H      -4.754136     -8.510803      2.925821
  H      -2.328770     -5.257456      0.524047
  H      -3.963482     -5.920419      0.440356
  H      -1.927048     -6.075725      2.723264
  H      -2.589757     -7.444603      1.784986
  C      -2.498570     -1.337944     -0.425668
  C      -2.580139     -2.762270      0.118727
  C      -3.870377     -3.070417      0.900409
  C      -5.109006     -3.218195     -0.031077
  N      -6.375790     -2.836270      0.562013
  C      -6.736681     -1.519725      0.792948
  C      -6.069519     -0.426605      0.204133
  C      -6.513742      0.873485      0.446122
  C      -7.609994      1.138184      1.266565
  C      -8.286608      0.051875      1.846309
  S      -9.700170      0.257697      2.897636
  C      -7.854621     -1.253701      1.612699
  C     -10.135270     -4.865446      4.201095
  C      -8.884705     -5.274122      3.424902
  C      -7.586166     -5.058905      4.218029
  C      -7.299691     -3.557777      4.440734
  N      -7.237871     -3.162212      5.819592
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  C      -6.692268     -0.861987      5.164632
  C      -6.247858      0.404272      5.546424
  C      -5.898309      0.690609      6.865138
  C      -6.014498     -0.323875      7.830621
  S      -5.580836     -0.070430      9.533787
  C      -6.478494     -1.588937      7.472316
  C      -1.112486     -3.507718      7.028615
  C      -2.330331     -2.833102      6.392360
  C      -3.619807     -3.664241      6.228547
  C      -4.093764     -4.270875      7.567936
  N      -5.289527     -5.057860      7.313562
  C      -5.901804     -5.826654      8.290205
  C      -5.705943     -5.596272      9.664941
  C      -6.403148     -6.363887     10.599628
  C      -7.292467     -7.365011     10.212800
  C      -7.481737     -7.603189      8.841206
  S      -8.585397     -8.851744      8.231297
  C      -6.792383     -6.845967      7.894397
  H      -1.514251     -1.149740     -0.878470
  H      -2.649278     -0.597036      0.373875
  H      -3.250972     -1.148222     -1.206043
  H      -1.732753     -2.940764      0.801114
  H      -2.464266     -3.474348     -0.716195
  H      -4.068349     -2.210859      1.565931
  H      -4.956546     -2.725859     -1.004238
  H      -5.202419     -4.288462     -0.274762
  H      -6.681123     -3.487342      1.287455
  H      -5.204732     -0.588120     -0.435228
  H      -5.980847      1.707242     -0.015936
  H      -7.939804      2.161240      1.448176
  H      -9.758364      1.605827      2.810123
  H      -8.396918     -2.090671      2.057360
  H     -11.042477     -5.006743      3.596938
  H     -10.100250     -3.807793      4.503975
  H     -10.242086     -5.466726      5.116537
  H      -8.808668     -4.708281      2.479983
  H      -8.959299     -6.337070      3.146377
  H      -7.733182     -5.521074      5.218580
  H      -8.061013     -2.946298      3.931570
  H      -6.354130     -3.274583      3.860947
  H      -6.822925     -3.869386      6.439380
  H      -6.942174     -1.047922      4.121662
  H      -6.163745      1.185005      4.787563
  H      -5.542943      1.683322      7.143477
  H      -5.146484      1.202195      9.388276
  H      -6.578216     -2.375607      8.224029
  H      -0.748971     -4.356223      6.434245
  H      -1.328270     -3.876562      8.041834
  H      -0.284996     -2.788284      7.114596
  H      -2.595243     -1.943944      6.990360
  H      -2.066308     -2.457656      5.390210
  H      -4.396772     -2.940264      5.929873
  H      -3.303240     -4.892796      8.030476
  H      -4.310380     -3.448990      8.268106
  H      -5.229273     -5.485492      6.382965
  H      -5.020386     -4.819909     10.002905
  H      -6.246083     -6.174209     11.663362
  H      -7.828842     -7.951215     10.959347
  H      -8.983673     -9.304856      9.441739
  H      -6.943965     -7.033561      6.828298
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.431982190944
  N      -3.747794     -4.251982      1.765738
  C      -3.232197     -5.466627      1.133685
  C      -2.829831     -6.460343      2.215584
  N      -3.898825     -6.572315      3.247046
  C      -5.026813     -7.443648      2.798817
  C      -6.314542     -7.076727      3.531906
  N      -6.414882     -5.623182      3.561396
  Mo     -4.718013     -4.621204      3.481989
  N      -3.638495     -4.651016      5.148656
  C      -2.735083     -5.805953      5.288016
  C      -3.352892     -7.001709      4.573117
  H      -2.566911     -6.093653      6.342242
  H      -1.733252     -5.590832      4.866719
  H      -4.203688     -7.374568      5.160914
  H      -2.631663     -7.828843      4.445864
  H      -7.157171     -7.553278      2.996690
  H      -6.322678     -7.511011      4.555484
  H      -5.156835     -7.253237      1.724597
  H      -4.771094     -8.509903      2.939047
  H      -2.329758     -5.275309      0.524659
  H      -3.966281     -5.934247      0.441933
  H      -1.933875     -6.084857      2.728942
  H      -2.600102     -7.456171      1.796069
  C      -2.486064     -1.348692     -0.424097
  C      -2.569523     -2.773588      0.119132
  C      -3.862597     -3.079789      0.896146
  C      -5.094547     -3.219171     -0.045381
  N      -6.369390     -2.853962      0.540048
  C      -6.736089     -1.545170      0.804945
  C      -6.044640     -0.434398      0.279256
  C      -6.491212      0.857235      0.558920
  C      -7.611826      1.096198      1.353830
  C      -8.312749     -0.006990      1.867763
  S      -9.758410      0.163377      2.879622
  C      -7.879119     -1.305053      1.596735
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  C      -8.884999     -5.254018      3.418305
  C      -7.588537     -5.038823      4.213016
  C      -7.296020     -3.540653      4.431843
  N      -7.236279     -3.140495      5.809724
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  C      -6.696986     -0.841388      5.143193
  C      -6.255882      0.427337      5.519047
  C      -5.904746      0.720921      6.835956
  C      -6.014334     -0.290356      7.805396
  S      -5.577698     -0.028112      9.506554
  C      -6.474289     -1.558454      7.452655
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  C      -2.331830     -2.826866      6.387634
  C      -3.622900     -3.655455      6.224051
  C      -4.100271     -4.259117      7.564307
  N      -5.299274     -5.041323      7.309587
  C      -5.899798     -5.825233      8.282974
  C      -5.682505     -5.614597      9.656942
  C      -6.368064     -6.395365     10.590384
  C      -7.264593     -7.387893     10.202028
  C      -7.476175     -7.605023      8.829715
  S      -8.593488     -8.839502      8.217810
  C      -6.799270     -6.835489      7.884409
  H      -1.497792     -1.157026     -0.866497
  H      -2.646778     -0.609143      0.374650
  H      -3.230624     -1.160854     -1.212563
  H      -1.723876     -2.952772      0.803291
  H      -2.452657     -3.485532     -0.715805
  H      -4.060777     -2.220370      1.562195
  H      -4.932123     -2.705566     -1.006265
  H      -5.180851     -4.283686     -0.310196
  H      -6.696616     -3.529109      1.231970
  H      -5.160336     -0.576109     -0.337669
  H      -5.939343      1.705139      0.147665
  H      -7.942351      2.113314      1.564389
  H      -9.794029      1.515101      2.866059
  H      -8.435532     -2.157095      1.992142
  H     -11.042091     -4.979867      3.580180
  H     -10.101320     -3.776301      4.482799
  H     -10.247596     -5.431540      5.105476
  H      -8.802727     -4.697774      2.468299
  H      -8.963390     -6.319572      3.150224
  H      -7.740099     -5.497753      5.214333
  H      -8.052336     -2.925217      3.919628
  H      -6.346790     -3.263592      3.854655
  H      -6.823011     -3.845136      6.434511
  H      -6.948586     -1.032633      4.101794
  H      -6.175633      1.204538      4.756074
  H      -5.552210      1.715936      7.109321
  H      -5.146386      1.244687      9.353497
  H      -6.566861     -2.343615      8.207228
  H      -0.754213     -4.353352      6.428300
  H      -1.332454     -3.875108      8.036692
  H      -0.286851     -2.788062      7.111764
  H      -2.594757     -1.937223      6.985781
  H      -2.065989     -2.452178      5.385852
  H      -4.396636     -2.930383      5.921395
  H      -3.311709     -4.884499      8.026347
  H      -4.313766     -3.439095      8.267666
  H      -5.246223     -5.464661      6.376112
  H      -4.991424     -4.844519      9.997344
  H      -6.194581     -6.221287     11.654201
  H      -7.790763     -7.984126     10.947842
  H      -8.976714     -9.308194      9.427214
  H      -6.967860     -7.002820      6.817587
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.432556778959
  N      -3.746332     -4.257030      1.760875
  C      -3.233661     -5.474493      1.132569
  C      -2.835963     -6.466695      2.218270
  N      -3.906463     -6.571891      3.249308
  C      -5.037322     -7.440513      2.802609
  C      -6.323896     -7.066134      3.533932
  N      -6.418208     -5.611632      3.559021
  Mo     -4.717699     -4.616734      3.477765
  N      -3.640699     -4.647148      5.146083
  C      -2.742420     -5.805668      5.290316
  C      -3.363552     -7.000683      4.577101
  H      -2.576822     -6.091893      6.345342
  H      -1.739115     -5.595401      4.870149
  H      -4.216300     -7.369655      5.164475
  H      -2.645043     -7.830535      4.452390
  H      -7.168414     -7.540560      2.999939
  H      -6.334154     -7.496977      4.558868
  H      -5.165474     -7.253226      1.727634
  H      -4.786297     -8.507390      2.946593
  H      -2.329814     -5.287136      0.524345
  H      -3.968013     -5.941776      0.440915
  H      -1.939288     -6.092726      2.731415
  H      -2.609369     -7.464450      1.801643
  C      -2.467491     -1.351448     -0.415760
  C      -2.556194     -2.777795      0.123560
  C      -3.854236     -3.083723      0.893263
  C      -5.078780     -3.216836     -0.059174
  N      -6.361549     -2.872433      0.520645
  C      -6.737689     -1.573748      0.819193
  C      -6.030968     -0.445652      0.353575
  C      -6.485164      0.835298      0.667591
  C      -7.628193      1.046746      1.437745
  C      -8.344756     -0.073006      1.889947
  S      -9.819922      0.061317      2.863015
  C      -7.903907     -1.361048      1.584359
  C     -10.138397     -4.806498      4.176801
  C      -8.887488     -5.235755      3.412891
  C      -7.590967     -5.020691      4.207284
  C      -7.293502     -3.522992      4.420271
  N      -7.231757     -3.118619      5.797145
  C      -6.806947     -1.830732      6.097658
  C      -6.695244     -0.822617      5.119213
  C      -6.253104      0.447827      5.488050
  C      -5.896607      0.747408      6.802092
  C      -6.000663     -0.260198      7.776060
  S      -5.556311      0.009324      9.474089
  C      -6.461078     -1.530003      7.430430
  C      -1.119220     -3.505222      7.022935
  C      -2.333338     -2.824276      6.386307
  C      -3.625338     -3.650680      6.220806
  C      -4.106492     -4.251819      7.560337
  N      -5.308680     -5.029187      7.305948
  C      -5.901212     -5.822441      8.277259
  C      -5.670388     -5.625114      9.650960
  C      -6.348155     -6.414487     10.583143
  C      -7.249679     -7.401640     10.193408
  C      -7.475076     -7.604927      8.821025
  S      -8.601022     -8.830536      8.207847
  C      -6.805796     -6.827333      7.876996
  H      -1.474712     -1.157812     -0.847060
  H      -2.636798     -0.614243      0.383367
  H      -3.203711     -1.162285     -1.211687
  H      -1.713922     -2.960030      0.811003
  H      -2.436863     -3.488182     -0.712375
  H      -4.054490     -2.225488      1.560161
  H      -4.910652     -2.679642     -1.006368
  H      -5.153966     -4.276753     -0.346867
  H      -6.704597     -3.570838      1.180184
  H      -5.128846     -0.566183     -0.241241
  H      -5.920938      1.696885      0.304252
  H      -7.964294      2.056087      1.675167
  H      -9.841423      1.412247      2.920500
  H      -8.470509     -2.226560      1.932622
  H     -11.043492     -4.950806      3.570392
  H     -10.098588     -3.745296      4.466335
  H     -10.251977     -5.396147      5.099226
  H      -8.801825     -4.688003      2.458298
  H      -8.970580     -6.303176      3.153679
  H      -7.744908     -5.475928      5.209937
  H      -8.046993     -2.905700      3.906618
  H      -6.343350     -3.250444      3.842272
  H      -6.820417     -3.821659      6.424713
  H      -6.951719     -1.018431      4.079930
  H      -6.176402      1.221470      4.721024
  H      -5.543589      1.743833      7.069641
  H      -5.122244      1.280116      9.312820
  H      -6.547797     -2.312749      8.188277
  H      -0.757000     -4.352113      6.425813
  H      -1.337012     -3.877144      8.034590
  H      -0.289309     -2.789022      7.113732
  H      -2.595677     -1.935018      6.985306
  H      -2.065769     -2.448939      5.385259
  H      -4.396794     -2.924281      5.915087
  H      -3.320593     -4.880126      8.022968
  H      -4.317533     -3.431720      8.264568
  H      -5.261492     -5.448022      6.370022
  H      -4.975710     -4.858957      9.992722
  H      -6.164257     -6.250835     11.646889
  H      -7.769664     -8.004580     10.938207
  H      -8.975122     -9.309476      9.416092
  H      -6.984596     -6.982361      6.810011
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.433080992143
  N      -3.749089     -4.275085      1.742850
  C      -3.243685     -5.498736      1.120022
  C      -2.848314     -6.485827      2.214160
  N      -3.919266     -6.578047      3.248429
  C      -5.054191     -7.445253      2.810818
  C      -6.336099     -7.053836      3.542450
  N      -6.421423     -5.597656      3.553204
  Mo     -4.716382     -4.613160      3.459760
  N      -3.644331     -4.642036      5.133532
  C      -2.750979     -5.804356      5.284769
  C      -3.376318     -7.002309      4.579006
  H      -2.583317     -6.084017      6.341136
  H      -1.747881     -5.599338      4.861944
  H      -4.229671     -7.366546      5.168480
  H      -2.662195     -7.835994      4.456524
  H      -7.186916     -7.528090      3.018874
  H      -6.343183     -7.470606      4.573058
  H      -5.182426     -7.272733      1.733523
  H      -4.812403     -8.512273      2.968089
  H      -2.340777     -5.316862      0.508742
  H      -3.982618     -5.965747      0.433678
  H      -1.949966     -6.110041      2.722620
  H      -2.626279     -7.486642      1.802757
  C      -2.429502     -1.367881     -0.402772
  C      -2.531181     -2.799695      0.121982
  C      -3.841795     -3.099507      0.876771
  C      -5.052912     -3.219767     -0.094584
  N      -6.344932     -2.882158      0.469033
  C      -6.728119     -1.591215      0.788652
  C      -6.020591     -0.453088      0.346595
  C      -6.478860      0.820052      0.681475
  C      -7.627663      1.014199      1.446603
  C      -8.344665     -0.112982      1.875228
  S      -9.824409      0.003548      2.841416
  C      -7.899263     -1.395511      1.550025
  C     -10.135367     -4.773183      4.185534
  C      -8.893325     -5.216011      3.414424
  C      -7.591947     -4.997712      4.199224
  C      -7.291354     -3.497778      4.404906
  N      -7.229646     -3.108720      5.787161
  C      -6.821696     -1.820215      6.110732
  C      -6.719751     -0.792662      5.152688
  C      -6.298745      0.478195      5.549632
  C      -5.954193      0.759015      6.869353
  C      -6.045192     -0.269858      7.823549
  S      -5.612186     -0.028917      9.528082
  C      -6.484116     -1.538591      7.450773
  C      -1.114320     -3.503804      7.004525
  C      -2.326548     -2.822110      6.364876
  C      -3.621483     -3.642635      6.204281
  C      -4.105968     -4.235090      7.543720
  N      -5.319309     -5.001553      7.298711
  C      -5.894760     -5.807950      8.270767
  C      -5.640484     -5.620463      9.643747
  C      -6.302748     -6.416669     10.579826
  C      -7.212483     -7.398980     10.193214
  C      -7.459621     -7.591394      8.823707
  S      -8.598127     -8.807934      8.218851
  C      -6.802792     -6.808673      7.874264
  H      -1.435198     -1.174497     -0.830680
  H      -2.594922     -0.639860      0.405670
  H      -3.166365     -1.164638     -1.193360
  H      -1.695306     -2.993652      0.813919
  H      -2.412807     -3.506080     -0.717388
  H      -4.045054     -2.241957      1.542571
  H      -4.871036     -2.662491     -1.027758
  H      -5.122936     -4.273026     -0.404405
  H      -6.711297     -3.593196      1.100751
  H      -5.116481     -0.563421     -0.245693
  H      -5.914712      1.690642      0.339749
  H      -7.965711      2.019546      1.698524
  H      -9.823498      1.351138      2.959151
  H      -8.460174     -2.270016      1.883454
  H     -11.047474     -4.924857      3.591430
  H     -10.088787     -3.708890      4.461072
  H     -10.236797     -5.351373      5.117142
  H      -8.815191     -4.681134      2.452023
  H      -8.980509     -6.286315      3.168396
  H      -7.741937     -5.451218      5.203376
  H      -8.043066     -2.876318      3.895098
  H      -6.341542     -3.217693      3.826375
  H      -6.815928     -3.817374      6.404660
  H      -6.964867     -0.970770      4.107575
  H      -6.231921      1.266769      4.796890
  H      -5.619331      1.756224      7.156806
  H      -5.194873      1.250611      9.397586
  H      -6.559510     -2.337634      8.192741
  H      -0.750866     -4.353742      6.412424
  H      -1.333699     -3.870266      8.017958
  H      -0.282685     -2.789150      7.094075
  H      -2.585461     -1.930641      6.962137
  H      -2.057526     -2.451598      5.362491
  H      -4.389575     -2.912645      5.894412
  H      -3.326977     -4.870383      8.007437
  H      -4.309532     -3.411684      8.246733
  H      -5.279665     -5.422660      6.362869
  H      -4.939369     -4.855438      9.974422
  H      -6.102961     -6.263485     11.642384
  H      -7.722706     -8.007976     10.940134
  H      -8.958480     -9.295193      9.427782
  H      -6.995270     -6.952961      6.808229
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.433701516798
  N      -3.747371     -4.271996      1.743348
  C      -3.242426     -5.495665      1.120756
  C      -2.850937     -6.484172      2.215062
  N      -3.922546     -6.574980      3.249518
  C      -5.060171     -7.438125      2.810857
  C      -6.342873     -7.044021      3.541719
  N      -6.425258     -5.588811      3.554639
  Mo     -4.716062     -4.608663      3.461267
  N      -3.643349     -4.640680      5.134515
  C      -2.752835     -5.803895      5.286426
  C      -3.380497     -6.999935      4.579669
  H      -2.588070     -6.082779      6.343293
  H      -1.748468     -5.601052      4.865386
  H      -4.234823     -7.361791      5.169474
  H      -2.668147     -7.835148      4.456478
  H      -7.193637     -7.515807      3.015393
  H      -6.352509     -7.463803      4.571106
  H      -5.188817     -7.263522      1.733955
  H      -4.819197     -8.505596      2.966152
  H      -2.337684     -5.315023      0.511797
  H      -3.979891     -5.961865      0.432342
  H      -1.951831     -6.111212      2.724394
  H      -2.630700     -7.485477      1.803656
  C      -2.424050     -1.351327     -0.385083
  C      -2.524259     -2.785203      0.134254
  C      -3.838351     -3.094237      0.879278
  C      -5.040624     -3.216154     -0.102201
  N      -6.338742     -2.906650      0.460178
  C      -6.736368     -1.628515      0.806615
  C      -6.024715     -0.473386      0.420748
  C      -6.497136      0.786868      0.785379
  C      -7.665534      0.950645      1.528573
  C      -8.387548     -0.194731      1.900074
  S      -9.891536     -0.118946      2.833797
  C      -7.928534     -1.462842      1.542424
  C     -10.136010     -4.739502      4.179855
  C      -8.897045     -5.198165      3.412353
  C      -7.594102     -4.985804      4.198381
  C      -7.286263     -3.484531      4.398380
  N      -7.225180     -3.081798      5.777030
  C      -6.801288     -1.795294      6.087033
  C      -6.686305     -0.782624      5.114405
  C      -6.246842      0.487541      5.493604
  C      -5.897893      0.780696      6.809748
  C      -6.003645     -0.233533      7.777913
  S      -5.566799      0.024754      9.479070
  C      -6.460315     -1.501350      7.423051
  C      -1.118463     -3.506578      7.011656
  C      -2.329799     -2.822564      6.373021
  C      -3.624603     -3.642365      6.206238
  C      -4.112534     -4.234869      7.543329
  N      -5.325497     -5.000321      7.296267
  C      -5.902196     -5.806494      8.266625
  C      -5.653179     -5.625665      9.641521
  C      -6.317125     -6.426204     10.572330
  C      -7.224909     -7.409240     10.179515
  C      -7.467301     -7.595509      8.808602
  S      -8.601615     -8.812443      8.194163
  C      -6.809160     -6.806840      7.864960
  H      -1.425761     -1.152283     -0.801015
  H      -2.601627     -0.626194      0.423572
  H      -3.152957     -1.149041     -1.183993
  H      -1.692930     -2.979106      0.831704
  H      -2.396798     -3.487904     -0.706979
  H      -4.049555     -2.240220      1.547105
  H      -4.863176     -2.633999     -1.020713
  H      -5.093092     -4.266265     -0.433531
  H      -6.707009     -3.637881      1.067153
  H      -5.103318     -0.559841     -0.149620
  H      -5.928904      1.670668      0.487271
  H      -8.015020      1.945239      1.806705
  H      -9.887373      1.220361      3.022589
  H      -8.496582     -2.348793      1.830880
  H     -11.048854     -4.882562      3.584549
  H     -10.077858     -3.674546      4.450721
  H     -10.246685     -5.312143      5.113461
  H      -8.813855     -4.667316      2.447959
  H      -8.993400     -6.268227      3.169619
  H      -7.747036     -5.434389      5.204261
  H      -8.032777     -2.863433      3.881822
  H      -6.334431     -3.216079      3.820053
  H      -6.824130     -3.788644      6.404596
  H      -6.936219     -0.971766      4.072082
  H      -6.167524      1.264974      4.730522
  H      -5.548501      1.776715      7.084004
  H      -5.126664      1.294638      9.329929
  H      -6.546212     -2.288855      8.175662
  H      -0.754253     -4.353883      6.415850
  H      -1.340572     -3.878531      8.022556
  H      -0.287419     -2.792046      7.106011
  H      -2.589770     -1.932976      6.972712
  H      -2.059780     -2.448285      5.372099
  H      -4.392081     -2.911879      5.895700
  H      -3.335306     -4.870121      8.009506
  H      -4.316827     -3.408683      8.243193
  H      -5.287829     -5.414711      6.357962
  H      -4.953926     -4.861241      9.978225
  H      -6.120557     -6.277323     11.636074
  H      -7.736494     -8.022268     10.922192
  H      -8.963759     -9.306975      9.399618
  H      -6.999375     -6.949175      6.798201
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.434294518738
  N      -3.750656     -4.273082      1.738637
  C      -3.247433     -5.497601      1.117576
  C      -2.858557     -6.484916      2.213463
  N      -3.929760     -6.572343      3.248370
  C      -5.070002     -7.433277      2.811626
  C      -6.352199     -7.035238      3.541533
  N      -6.431513     -5.580313      3.551844
  Mo     -4.719426     -4.604415      3.457725
  N      -3.649116     -4.638924      5.132676
  C      -2.759063     -5.801961      5.284347
  C      -3.387427     -6.997104      4.578111
  H      -2.594443     -6.080601      6.341286
  H      -1.754519     -5.599969      4.863016
  H      -4.241715     -7.358044      5.168576
  H      -2.675510     -7.832654      4.454303
  H      -7.203852     -7.506447      3.015829
  H      -6.362414     -7.454095      4.571326
  H      -5.198721     -7.260243      1.734422
  H      -4.830585     -8.500918      2.968786
  H      -2.341914     -5.319172      0.508791
  H      -3.985141     -5.964303      0.429819
  H      -1.958812     -6.113163      2.722670
  H      -2.640506     -7.487618      1.804154
  C      -2.408589     -1.334868     -0.349647
  C      -2.511169     -2.774760      0.151959
  C      -3.831874     -3.092134      0.879814
  C      -5.019586     -3.209025     -0.118846
  N      -6.327167     -2.926211      0.434413
  C      -6.740233     -1.660556      0.804633
  C      -6.030403     -0.490741      0.462530
  C      -6.516002      0.755959      0.856686
  C      -7.696490      0.891051      1.587662
  C      -8.416520     -0.269734      1.914667
  S      -9.933945     -0.232294      2.830093
  C      -7.945031     -1.523327      1.525495
  C     -10.137538     -4.707709      4.177992
  C      -8.902805     -5.183246      3.413862
  C      -7.596693     -4.972312      4.195661
  C      -7.280725     -3.471876      4.389062
  N      -7.215529     -3.060105      5.764639
  C      -6.783531     -1.775154      6.067463
  C      -6.663574     -0.768240      5.089143
  C      -6.214645      0.500525      5.460788
  C      -5.862182      0.798090      6.775528
  C      -5.974350     -0.209935      7.749096
  S      -5.535165      0.055087      9.448766
  C      -6.439759     -1.476850      7.401497
  C      -1.124412     -3.506677      7.007715
  C      -2.335914     -2.820753      6.371559
  C      -3.631208     -3.640471      6.204733
  C      -4.118355     -4.232488      7.542715
  N      -5.333522     -4.994346      7.296611
  C      -5.905761     -5.804758      8.265542
  C      -5.655376     -5.630045      9.640445
  C      -6.318236     -6.434112     10.569076
  C      -7.227574     -7.415166     10.174646
  C      -7.472384     -7.595341      8.803405
  S      -8.610908     -8.806995      8.184772
  C      -6.814595     -6.803569      7.862256
  H      -1.408815     -1.131021     -0.759396
  H      -2.588551     -0.619729      0.467427
  H      -3.135350     -1.122116     -1.148407
  H      -1.686999     -2.976428      0.855597
  H      -2.375259     -3.467830     -0.696049
  H      -4.052934     -2.243030      1.551116
  H      -4.840798     -2.600337     -1.019588
  H      -5.056083     -4.252078     -0.474944
  H      -6.701575     -3.675977      1.013741
  H      -5.099348     -0.555270     -0.096471
  H      -5.949314      1.651485      0.592982
  H      -8.056343      1.874730      1.890122
  H      -9.915299      1.091917      3.104107
  H      -8.512468     -2.420453      1.779670
  H     -11.052538     -4.852801      3.586548
  H     -10.072624     -3.639436      4.434245
  H     -10.250184     -5.267071      5.119147
  H      -8.817315     -4.662572      2.444232
  H      -9.007475     -6.254879      3.181613
  H      -7.749575     -5.414945      5.204180
  H      -8.022896     -2.848891      3.868447
  H      -6.327083     -3.216001      3.810279
  H      -6.819954     -3.765659      6.397697
  H      -6.917573     -0.961370      4.048484
  H      -6.130140      1.273359      4.693665
  H      -5.505616      1.792985      7.044529
  H      -5.085156      1.320735      9.291663
  H      -6.530777     -2.259663      8.158308
  H      -0.761967     -4.352828      6.409182
  H      -1.346201     -3.881331      8.017693
  H      -0.292997     -2.792832      7.102885
  H      -2.594547     -1.931461      6.972277
  H      -2.067147     -2.445528      5.370594
  H      -4.398563     -2.910194      5.894769
  H      -3.342696     -4.870344      8.008171
  H      -4.318806     -3.405096      8.242237
  H      -5.300451     -5.404335      6.356256
  H      -4.955823     -4.866645      9.979249
  H      -6.120020     -6.289696     11.633048
  H      -7.738514     -8.030418     10.915825
  H      -8.970842     -9.307411      9.388532
  H      -7.008106     -6.942236      6.795579
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.434903887224
  N      -3.753603     -4.270066      1.735192
  C      -3.251520     -5.494257      1.113281
  C      -2.864997     -6.482343      2.208749
  N      -3.935383     -6.568421      3.244141
  C      -5.078904     -7.425189      2.808468
  C      -6.360114     -7.025075      3.539846
  N      -6.437398     -5.570989      3.551224
  Mo     -4.721508     -4.598998      3.454749
  N      -3.652097     -4.638418      5.130566
  C      -2.763052     -5.801966      5.279910
  C      -3.392501     -6.995190      4.572521
  H      -2.598769     -6.081118      6.336758
  H      -1.758241     -5.600642      4.858585
  H      -4.246698     -7.355497      5.163574
  H      -2.681715     -7.831380      4.446348
  H      -7.212620     -7.495604      3.014567
  H      -6.369121     -7.446011      4.568978
  H      -5.209250     -7.251190      1.731535
  H      -4.841273     -8.493479      2.964648
  H      -2.345039     -5.316430      0.505215
  H      -3.989398     -5.960314      0.425453
  H      -1.964585     -6.112573      2.718342
  H      -2.648978     -7.485623      1.799572
  C      -2.389143     -1.312657     -0.304610
  C      -2.494968     -2.758832      0.176708
  C      -3.824456     -3.085061      0.882444
  C      -4.994668     -3.198259     -0.135434
  N      -6.313355     -2.946482      0.406902
  C      -6.748850     -1.694939      0.796192
  C      -6.054236     -0.506726      0.489015
  C      -6.561734      0.723281      0.909106
  C      -7.750424      0.822865      1.633779
  C      -8.454321     -0.357361      1.927009
  S      -9.977601     -0.366967      2.835882
  C      -7.962221     -1.592728      1.509087
  C     -10.136541     -4.673137      4.187656
  C      -8.908745     -5.168702      3.425118
  C      -7.597071     -4.958189      4.198156
  C      -7.273759     -3.457678      4.383932
  N      -7.204668     -3.035967      5.755533
  C      -6.759835     -1.754304      6.050339
  C      -6.626022     -0.756642      5.064063
  C      -6.161002      0.508738      5.426619
  C      -5.807000      0.811324      6.740330
  C      -5.934632     -0.187223      7.721376
  S      -5.495703      0.085306      9.419936
  C      -6.415793     -1.451038      7.382795
  C      -1.127453     -3.513806      7.009739
  C      -2.336402     -2.823952      6.373043
  C      -3.633642     -3.640978      6.203291
  C      -4.123658     -4.232814      7.541168
  N      -5.341852     -4.990263      7.292990
  C      -5.916950     -5.800285      8.259647
  C      -5.672363     -5.626828      9.635603
  C      -6.337491     -6.430645     10.561995
  C      -7.245452     -7.412604     10.165242
  C      -7.484678     -7.592772      8.793429
  S      -8.619927     -8.806164      8.170059
  C      -6.823972     -6.800519      7.854371
  H      -1.388361     -1.104531     -0.709507
  H      -2.569742     -0.608764      0.522129
  H      -3.115110     -1.087155     -1.100885
  H      -1.680734     -2.969523      0.889163
  H      -2.348000     -3.441467     -0.678033
  H      -4.058945     -2.241971      1.557154
  H      -4.816468     -2.563422     -1.017744
  H      -5.012010     -4.231880     -0.516060
  H      -6.687273     -3.713470      0.962961
  H      -5.116769     -0.543593     -0.063185
  H      -6.007255      1.633641      0.672045
  H      -8.127414      1.793000      1.958058
  H      -9.954782      0.938612      3.187205
  H      -8.519869     -2.503118      1.737474
  H     -11.055341     -4.820514      3.602761
  H     -10.062046     -3.600972      4.424703
  H     -10.250195     -5.215051      5.138625
  H      -8.824385     -4.659662      2.449429
  H      -9.022281     -6.241998      3.204771
  H      -7.746680     -5.393914      5.210279
  H      -8.012134     -2.833962      3.858313
  H      -6.319214     -3.213670      3.802856
  H      -6.818624     -3.741365      6.395040
  H      -6.881638     -0.954423      4.024563
  H      -6.064046      1.274998      4.654506
  H      -5.437763      1.803300      7.002933
  H      -5.028531      1.343799      9.254151
  H      -6.518754     -2.226779      8.145283
  H      -0.766389     -4.359677      6.410035
  H      -1.352670     -3.890372      8.018236
  H      -0.294861     -2.801854      7.107664
  H      -2.593327     -1.934670      6.974539
  H      -2.066399     -2.447856      5.372678
  H      -4.398873     -2.909126      5.893920
  H      -3.351940     -4.874443      8.007815
  H      -4.320340     -3.402557      8.238287
  H      -5.310819     -5.395816      6.350533
  H      -4.973693     -4.862697      9.975176
  H      -6.143402     -6.286991     11.626766
  H      -7.758534     -8.027713     10.904940
  H      -8.982184     -9.307852      9.372644
  H      -7.014611     -6.942927      6.787600
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.435477724441
  N      -3.759289     -4.270505      1.728468
  C      -3.260501     -5.495768      1.106435
  C      -2.876245     -6.484156      2.202215
  N      -3.945443     -6.566098      3.238696
  C      -5.092915     -7.418712      2.805714
  C      -6.371165     -7.014821      3.539960
  N      -6.445217     -5.560844      3.550304
  Mo     -4.725681     -4.593955      3.449273
  N      -3.657214     -4.638393      5.125893
  C      -2.770388     -5.803804      5.273866
  C      -3.402396     -6.995058      4.566320
  H      -2.605969     -6.083741      6.330568
  H      -1.765378     -5.604494      4.851901
  H      -4.256757     -7.353870      5.157946
  H      -2.693517     -7.832603      4.438737
  H      -7.225837     -7.484544      3.017428
  H      -6.377859     -7.435789      4.569270
  H      -5.225002     -7.244873      1.728926
  H      -4.858773     -8.487845      2.962130
  H      -2.353885     -5.320167      0.497758
  H      -4.000018     -5.960676      0.419756
  H      -1.974364     -6.116847      2.711045
  H      -2.663915     -7.488664      1.793993
  C      -2.363647     -1.296171     -0.259141
  C      -2.474913     -2.748889      0.199980
  C      -3.814524     -3.081227      0.882255
  C      -4.965963     -3.185919     -0.156249
  N      -6.295325     -2.959902      0.372279
  C      -6.748424     -1.721401      0.781830
  C      -6.062890     -0.519367      0.509691
  C      -6.588402      0.695455      0.951849
  C      -7.786663      0.766382      1.664390
  C      -8.480505     -0.427735      1.923119
  S     -10.013159     -0.474217      2.816392
  C      -7.971110     -1.647672      1.482347
  C     -10.137658     -4.647440      4.206044
  C      -8.917019     -5.159287      3.443331
  C      -7.598855     -4.943231      4.202977
  C      -7.271957     -3.442682      4.380017
  N      -7.196466     -3.015699      5.749016
  C      -6.746033     -1.735462      6.039704
  C      -6.607782     -0.740400      5.051049
  C      -6.136023      0.523047      5.410586
  C      -5.779600      0.826613      6.723756
  C      -5.911701     -0.168965      7.706887
  S      -5.471085      0.105097      9.404744
  C      -6.399545     -1.431225      7.371272
  C      -1.128806     -3.521013      7.003592
  C      -2.335840     -2.827271      6.367456
  C      -3.635493     -3.641075      6.198520
  C      -4.126728     -4.231071      7.537796
  N      -5.348375     -4.983949      7.289836
  C      -5.923290     -5.795525      8.254909
  C      -5.680307     -5.622007      9.630998
  C      -6.343977     -6.427084     10.557007
  C      -7.249372     -7.411181     10.160092
  C      -7.486956     -7.591875      8.788114
  S      -8.618325     -8.808533      8.163304
  C      -6.827606     -6.798184      7.849333
  H      -1.361868     -1.084118     -0.659359
  H      -2.543966     -0.604830      0.578203
  H      -3.088805     -1.056308     -1.051894
  H      -1.671143     -2.970474      0.920841
  H      -2.317646     -3.420289     -0.661818
  H      -4.060935     -2.243434      1.559636
  H      -4.786872     -2.524937     -1.018849
  H      -4.966886     -4.208803     -0.562313
  H      -6.673177     -3.742735      0.902163
  H      -5.118337     -0.533699     -0.032122
  H      -6.041392      1.616877      0.741986
  H      -8.177467      1.724752      2.006402
  H      -9.981267      0.809260      3.240704
  H      -8.520992     -2.568810      1.685829
  H     -11.061143     -4.804036      3.631076
  H     -10.059187     -3.570882      4.420719
  H     -10.245707     -5.170158      5.168431
  H      -8.838089     -4.665173      2.459847
  H      -9.035789     -6.235334      3.239247
  H      -7.741319     -5.372387      5.219089
  H      -8.009874     -2.818881      3.853341
  H      -6.318447     -3.205177      3.794350
  H      -6.813640     -3.721147      6.390798
  H      -6.865220     -0.939117      4.012218
  H      -6.035254      1.287517      4.637245
  H      -5.405009      1.817098      6.984247
  H      -4.999035      1.361537      9.236445
  H      -6.506295     -2.204899      8.135440
  H      -0.770516     -4.367522      6.403249
  H      -1.355343     -3.897743      8.011700
  H      -0.294262     -2.811443      7.101951
  H      -2.589674     -1.937167      6.969044
  H      -2.065714     -2.451931      5.366881
  H      -4.398657     -2.907403      5.889727
  H      -3.358070     -4.876275      8.004606
  H      -4.318802     -3.399003      8.233893
  H      -5.320804     -5.386994      6.346110
  H      -4.983190     -4.856007      9.969594
  H      -6.151241     -6.283636     11.622031
  H      -7.761194     -8.027214     10.899803
  H      -8.977821     -9.312953      9.365601
  H      -7.017661     -6.943016      6.782782
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.436011737116
  N      -3.769224     -4.270877      1.716909
  C      -3.274479     -5.496791      1.092371
  C      -2.890333     -6.487004      2.186519
  N      -3.957244     -6.564820      3.225219
  C      -5.108866     -7.412691      2.795102
  C      -6.382566     -7.007103      3.535740
  N      -6.455182     -5.553511      3.547522
  Mo     -4.732315     -4.589822      3.438946
  N      -3.661292     -4.640134      5.113877
  C      -2.777039     -5.808023      5.259230
  C      -3.413079     -6.997243      4.551559
  H      -2.611544     -6.088800      6.315629
  H      -1.772283     -5.610911      4.835765
  H      -4.267152     -7.354486      5.144421
  H      -2.706770     -7.836470      4.421565
  H      -7.239697     -7.476550      3.017048
  H      -6.384566     -7.429877      4.564534
  H      -5.244716     -7.236835      1.719131
  H      -4.878081     -8.482960      2.949128
  H      -2.368919     -5.322252      0.481752
  H      -4.016778     -5.959256      0.407279
  H      -1.985993     -6.122975      2.693346
  H      -2.682403     -7.492344      1.777948
  C      -2.324206     -1.285085     -0.210964
  C      -2.447692     -2.743667      0.225163
  C      -3.802477     -3.076777      0.877099
  C      -4.931636     -3.169993     -0.184133
  N      -6.272139     -2.966656      0.328400
  C      -6.739777     -1.739340      0.754491
  C      -6.065518     -0.525947      0.504959
  C      -6.606627      0.676451      0.961757
  C      -7.809161      0.724501      1.668142
  C      -8.489252     -0.480908      1.908267
  S     -10.024105     -0.553895      2.797736
  C      -7.965778     -1.688953      1.451799
  C     -10.141718     -4.638855      4.238028
  C      -8.929015     -5.163195      3.471996
  C      -7.602059     -4.934381      4.211318
  C      -7.279083     -3.431705      4.378851
  N      -7.197908     -3.006170      5.747596
  C      -6.746992     -1.727224      6.043879
  C      -6.607864     -0.726102      5.061300
  C      -6.134509      0.534511      5.428172
  C      -5.776813      0.829770      6.742882
  C      -5.909757     -0.171283      7.720066
  S      -5.468189      0.091547      9.419313
  C      -6.399524     -1.430936      7.377171
  C      -1.124723     -3.529187      6.986777
  C      -2.330129     -2.832675      6.350428
  C      -3.632799     -3.642359      6.184833
  C      -4.125138     -4.228489      7.526283
  N      -5.350564     -4.977509      7.280607
  C      -5.929712     -5.782029      8.248621
  C      -5.692115     -5.594237      9.624266
  C      -6.354365     -6.392498     10.556291
  C      -7.253427     -7.385127     10.166451
  C      -7.484850     -7.581016      8.795607
  S      -8.604974     -8.813032      8.180188
  C      -6.827176     -6.793303      7.850165
  H      -1.320272     -1.072693     -0.605603
  H      -2.503141     -0.605889      0.636568
  H      -3.046762     -1.028311     -1.000200
  H      -1.659172     -2.978817      0.958442
  H      -2.277319     -3.404442     -0.642292
  H      -4.061827     -2.243011      1.554653
  H      -4.750154     -2.483968     -1.026284
  H      -4.915162     -4.179710     -0.616094
  H      -6.650703     -3.761614      0.838996
  H      -5.117319     -0.521199     -0.030440
  H      -6.068872      1.606865      0.768074
  H      -8.211772      1.673399      2.022370
  H      -9.979835      0.709747      3.277295
  H      -8.505110     -2.619316      1.643532
  H     -11.071162     -4.811500      3.677332
  H     -10.064349     -3.557275      4.425222
  H     -10.238002     -5.138572      5.213871
  H      -8.862372     -4.685701      2.479673
  H      -9.047928     -6.242719      3.286998
  H      -7.730369     -5.357361      5.232300
  H      -8.021105     -2.810680      3.853891
  H      -6.329050     -3.192778      3.785694
  H      -6.816141     -3.714472      6.386421
  H      -6.866190     -0.918352      4.021370
  H      -6.033190      1.304274      4.660217
  H      -5.400571      1.818091      7.009097
  H      -4.996567      1.349219      9.259575
  H      -6.507311     -2.208971      8.136814
  H      -0.769462     -4.377895      6.387867
  H      -1.352214     -3.903438      7.995549
  H      -0.287992     -2.821936      7.083481
  H      -2.580242     -1.940549      6.950568
  H      -2.060477     -2.460029      5.348757
  H      -4.393888     -2.906108      5.877006
  H      -3.359647     -4.876350      7.994159
  H      -4.312243     -3.392899      8.219230
  H      -5.325647     -5.382041      6.337227
  H      -4.998666     -4.821592      9.955191
  H      -6.166247     -6.238293     11.620711
  H      -7.763963     -7.996157     10.911163
  H      -8.962401     -9.308329      9.386844
  H      -7.012652     -6.953329      6.784966
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.436424268670
  N      -3.775727     -4.276563      1.704161
  C      -3.286799     -5.505531      1.081489
  C      -2.905646     -6.495533      2.178081
  N      -3.972442     -6.564871      3.218595
  C      -5.127761     -7.410063      2.791198
  C      -6.398514     -6.997129      3.531995
  N      -6.464782     -5.542402      3.539489
  Mo     -4.738902     -4.585826      3.428967
  N      -3.669101     -4.639033      5.104040
  C      -2.788769     -5.809689      5.251970
  C      -3.429488     -6.997612      4.546064
  H      -2.623398     -6.090475      6.308382
  H      -1.783711     -5.616526      4.827627
  H      -4.284540     -7.351832      5.139179
  H      -2.725522     -7.838988      4.417591
  H      -7.258481     -7.463936      3.015800
  H      -6.402058     -7.415734      4.562307
  H      -5.262795     -7.236327      1.714863
  H      -4.901867     -8.480979      2.947744
  H      -2.382109     -5.335481      0.468659
  H      -4.031857     -5.966237      0.398224
  H      -1.998757     -6.134782      2.682652
  H      -2.703449     -7.502999      1.771976
  C      -2.294101     -1.277905     -0.179617
  C      -2.425057     -2.741603      0.239181
  C      -3.789394     -3.078242      0.871422
  C      -4.903146     -3.160640     -0.207166
  N      -6.250720     -2.980883      0.295181
  C      -6.727408     -1.768588      0.753456
  C      -6.047881     -0.548884      0.550523
  C      -6.594029      0.638747      1.037439
  C      -7.806294      0.666855      1.726863
  C      -8.491133     -0.543767      1.920487
  S     -10.040200     -0.639340      2.781202
  C      -7.962078     -1.738936      1.435587
  C     -10.148212     -4.615710      4.237278
  C      -8.938761     -5.147247      3.471070
  C      -7.609118     -4.918924      4.205504
  C      -7.281725     -3.417721      4.369697
  N      -7.203498     -2.993223      5.739891
  C      -6.754495     -1.714131      6.037671
  C      -6.618049     -0.711080      5.056958
  C      -6.148609      0.550512      5.425209
  C      -5.791976      0.846031      6.739970
  C      -5.921192     -0.157016      7.715875
  S      -5.479979      0.105029      9.415448
  C      -6.406403     -1.417671      7.371158
  C      -1.125929     -3.527216      6.966646
  C      -2.332021     -2.830382      6.331962
  C      -3.636088     -3.638108      6.172545
  C      -4.126096     -4.218700      7.516062
  N      -5.353875     -4.963875      7.276600
  C      -5.923798     -5.772658      8.247841
  C      -5.672632     -5.588482      9.621431
  C      -6.328185     -6.389914     10.556713
  C      -7.232323     -7.378944     10.171420
  C      -7.477814     -7.569526      8.801708
  S      -8.608353     -8.794459      8.192836
  C      -6.826852     -6.780293      7.853367
  H      -1.287938     -1.063148     -0.567243
  H      -2.474941     -0.608484      0.675222
  H      -3.012389     -1.010380     -0.969263
  H      -1.645064     -2.985761      0.978554
  H      -2.245249     -3.392790     -0.633564
  H      -4.055623     -2.247669      1.550028
  H      -4.725977     -2.447868     -1.028130
  H      -4.869386     -4.161418     -0.666504
  H      -6.633935     -3.792240      0.775086
  H      -5.091762     -0.528500      0.030578
  H      -6.051555      1.573489      0.880627
  H      -8.213514      1.605172      2.103440
  H      -9.979174      0.592726      3.335841
  H      -8.500346     -2.675979      1.594078
  H     -11.079954     -4.795868      3.682627
  H     -10.072942     -3.532444      4.414410
  H     -10.238186     -5.107266      5.217940
  H      -8.872111     -4.677941      2.474586
  H      -9.061975     -6.227895      3.295967
  H      -7.735446     -5.341748      5.226835
  H      -8.019378     -2.793691      3.842570
  H      -6.328127     -3.181977      3.780414
  H      -6.824501     -3.701664      6.379745
  H      -6.875974     -0.904469      4.017121
  H      -6.049953      1.320849      4.657324
  H      -5.418811      1.835356      7.006800
  H      -5.013973      1.364817      9.256984
  H      -6.510108     -2.197442      8.129605
  H      -0.773564     -4.377416      6.368073
  H      -1.350337     -3.899190      7.976983
  H      -0.287617     -2.821274      7.059887
  H      -2.579301     -1.936077      6.929994
  H      -2.063851     -2.461474      5.328508
  H      -4.396774     -2.901045      5.863395
  H      -3.360051     -4.867326      7.982217
  H      -4.309693     -3.383520      8.210650
  H      -5.335726     -5.369699      6.333777
  H      -4.976578     -4.817808      9.950970
  H      -6.129754     -6.238574     11.619718
  H      -7.737288     -7.991616     10.918670
  H      -8.954701     -9.294749      9.400646
  H      -7.022336     -6.932747      6.788917
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7040.862951858553
  N      -3.794817     -4.272621      1.696752
  C      -3.310348     -5.500192      1.065799
  C      -2.926227     -6.497205      2.155791
  N      -3.989561     -6.565134      3.200142
  C      -5.148293     -7.406230      2.774133
  C      -6.413503     -6.995838      3.524874
  N      -6.480002     -5.540973      3.539421
  Mo     -4.752971     -4.584667      3.422537
  N      -3.677439     -4.646634      5.091853
  C      -2.798491     -5.819280      5.234306
  C      -3.443956     -7.003951      4.525437
  H      -2.630816     -6.104177      6.289293
  H      -1.794498     -5.625999      4.807875
  H      -4.298116     -7.358932      5.119177
  H      -2.741769     -7.846107      4.393144
  H      -7.276357     -7.461025      3.012235
  H      -6.411662     -7.418046      4.553836
  H      -5.288395     -7.225649      1.699665
  H      -4.924942     -8.478741      2.922911
  H      -2.408911     -5.327863      0.449193
  H      -4.059511     -5.955030      0.383309
  H      -2.015377     -6.141883      2.657020
  H      -2.729545     -7.503793      1.744968
  C      -2.234438     -1.266412     -0.109150
  C      -2.391069     -2.735163      0.283600
  C      -3.776363     -3.065797      0.876024
  C      -4.865019     -3.129273     -0.228619
  N      -6.225488     -2.969287      0.250559
  C      -6.716630     -1.764026      0.715959
  C      -6.046581     -0.537031      0.521525
  C      -6.608707      0.644690      1.003190
  C      -7.828302      0.661804      1.677476
  C      -8.501825     -0.555118      1.866309
  S     -10.059835     -0.658411      2.710029
  C      -7.956753     -1.746541      1.388413
  C     -10.156183     -4.630988      4.302731
  C      -8.957822     -5.161227      3.518924
  C      -7.616014     -4.922686      4.226560
  C      -7.294982     -3.419579      4.385545
  N      -7.209497     -2.997760      5.756520
  C      -6.760113     -1.718858      6.052590
  C      -6.627480     -0.716822      5.070925
  C      -6.157180      0.545552      5.435367
  C      -5.794606      0.843047      6.747658
  C      -5.918516     -0.159407      7.725393
  S      -5.467340      0.103363      9.422090
  C      -6.405166     -1.420227      7.384296
  C      -1.124817     -3.536380      6.947089
  C      -2.330699     -2.839877      6.311633
  C      -3.636759     -3.644581      6.158489
  C      -4.125147     -4.221700      7.504150
  N      -5.353423     -4.968841      7.270047
  C      -5.927525     -5.767371      8.248411
  C      -5.680354     -5.563237      9.620625
  C      -6.332320     -6.358184     10.564139
  C      -7.225609     -7.360132     10.187563
  C      -7.464338     -7.571141      8.819485
  S      -8.573929     -8.820984      8.224836
  C      -6.819565     -6.786819      7.862769
  H      -1.223867     -1.059623     -0.489776
  H      -2.409707     -0.608939      0.755935
  H      -2.945166     -0.975651     -0.896692
  H      -1.633169     -2.998284      1.039287
  H      -2.193929     -3.374413     -0.594104
  H      -4.053789     -2.238353      1.553577
  H      -4.677160     -2.393932     -1.026999
  H      -4.812381     -4.114675     -0.714390
  H      -6.604867     -3.787085      0.723330
  H      -5.085220     -0.505051      0.014099
  H      -6.072279      1.584003      0.851682
  H      -8.249439      1.596133      2.048672
  H      -9.994995      0.563020      3.288274
  H      -8.484945     -2.689425      1.542625
  H     -11.096522     -4.828942      3.768806
  H     -10.089717     -3.544936      4.463155
  H     -10.221564     -5.110153      5.291817
  H      -8.910842     -4.699552      2.517771
  H      -9.078307     -6.243989      3.355425
  H      -7.719806     -5.348751      5.249245
  H      -8.040079     -2.799470      3.864123
  H      -6.347659     -3.174787      3.786978
  H      -6.826898     -3.707296      6.392091
  H      -6.888291     -0.913906      4.032262
  H      -6.062320      1.315256      4.666170
  H      -5.420091      1.832843      7.010897
  H      -5.006871      1.364625      9.261282
  H      -6.503914     -2.199519      8.143980
  H      -0.774216     -4.389710      6.351873
  H      -1.347813     -3.903285      7.959589
  H      -0.284878     -2.831675      7.036386
  H      -2.575520     -1.943134      6.906940
  H      -2.063250     -2.475200      5.306446
  H      -4.397149     -2.905756      5.850515
  H      -3.356840     -4.867998      7.969680
  H      -4.308609     -3.385719      8.197843
  H      -5.335118     -5.382511      6.330987
  H      -4.990789     -4.784162      9.943197
  H      -6.138223     -6.191445     11.625745
  H      -7.726313     -7.968653     10.941176
  H      -8.914335     -9.310924      9.438450
  H      -7.007014     -6.955790      6.799382
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.436770804902
  N      -3.796072     -4.272319      1.700059
  C      -3.311360     -5.499706      1.069351
  C      -2.926404     -6.496408      2.159423
  N      -3.989447     -6.564389      3.204095
  C      -5.148102     -7.405974      2.778533
  C      -6.413396     -6.995671      3.529383
  N      -6.480149     -5.540817      3.543514
  Mo     -4.753545     -4.584244      3.426319
  N      -3.677577     -4.645130      5.095627
  C      -2.798020     -5.817400      5.237809
  C      -3.443244     -7.002576      4.529279
  H      -2.629925     -6.102112      6.292747
  H      -1.794255     -5.623654      4.811062
  H      -4.297034     -7.357782      5.123450
  H      -2.740751     -7.844468      4.396901
  H      -7.276240     -7.461191      3.017033
  H      -6.411340     -7.417519      4.558506
  H      -5.288507     -7.225670      1.704066
  H      -4.924389     -8.478373      2.927491
  H      -2.410220     -5.327111      0.452360
  H      -4.060597     -5.954991      0.387225
  H      -2.015509     -6.140628      2.660240
  H      -2.729466     -7.503011      1.748767
  C      -2.236217     -1.266825     -0.107302
  C      -2.392960     -2.735317      0.286337
  C      -3.778239     -3.065880      0.878845
  C      -4.867067     -3.130142     -0.225629
  N      -6.228046     -2.970543      0.252703
  C      -6.720569     -1.765251      0.716877
  C      -6.051345     -0.537842      0.522121
  C      -6.614881      0.643932      1.002000
  C      -7.835223      0.660739      1.674812
  C      -8.507988     -0.556526      1.864012
  S     -10.066917     -0.659970      2.705974
  C      -7.961464     -1.748001      1.387901
  C     -10.156102     -4.625437      4.305987
  C      -8.958033     -5.158480      3.523443
  C      -7.615530     -4.920911      4.230504
  C      -7.292702     -3.417741      4.387177
  N      -7.205613     -2.992968      5.757162
  C      -6.754503     -1.713683      6.049026
  C      -6.622404     -0.715045      5.063895
  C      -6.150422      0.548150      5.423309
  C      -5.785596      0.849709      6.733942
  C      -5.908896     -0.149419      7.715253
  S      -5.454774      0.118785      9.410286
  C      -6.397217     -1.410966      7.379209
  C      -1.123878     -3.533737      6.949756
  C      -2.330828     -2.837885      6.315649
  C      -3.636568     -3.643222      6.162990
  C      -4.123879     -4.221989      7.508872
  N      -5.352117     -4.969686      7.274690
  C      -5.927137     -5.772236      8.250364
  C      -5.682616     -5.576436      9.624974
  C      -6.336790     -6.377287     10.561932
  C      -7.229150     -7.377278     10.177159
  C      -7.465777     -7.581002      8.807177
  S      -8.574125     -8.829360      8.206843
  C      -6.819922     -6.791059      7.854524
  H      -1.225597     -1.060376     -0.488006
  H      -2.411502     -0.608780      0.757333
  H      -2.946812     -0.976553     -0.895091
  H      -1.635108     -2.997963      1.042256
  H      -2.195665     -3.374998     -0.591042
  H      -4.055897     -2.238212      1.555991
  H      -4.679489     -2.394759     -1.024002
  H      -4.814027     -4.115281     -0.710855
  H      -6.607302     -3.788338      0.725666
  H      -5.089539     -0.505480      0.015763
  H      -6.078946      1.583474      0.850148
  H      -8.257595      1.595059      2.044639
  H     -10.003644      0.562071      3.283143
  H      -8.489115     -2.691056      1.542248
  H     -11.096409     -4.822991      3.771841
  H     -10.088233     -3.539254      4.464681
  H     -10.222967     -5.102543      5.295647
  H      -8.910487     -4.698094      2.521796
  H      -9.079827     -6.241306      3.361326
  H      -7.719347     -5.345676      5.253736
  H      -8.037493     -2.797931      3.865098
  H      -6.345482     -3.174817      3.787688
  H      -6.823180     -3.701289      6.393968
  H      -6.884970     -0.915386      4.026299
  H      -6.056077      1.315134      4.651320
  H      -5.409787      1.840067      6.993225
  H      -4.993476      1.379077      9.244366
  H      -6.495391     -2.187622      8.141679
  H      -0.772999     -4.386485      6.353851
  H      -1.345748     -3.901324      7.962251
  H      -0.284434     -2.828382      7.038734
  H      -2.575822     -1.941658      6.911667
  H      -2.064388     -2.472477      5.310437
  H      -4.397438     -2.904452      5.855975
  H      -3.354563     -4.868288      7.972710
  H      -4.307427     -3.387119      8.203977
  H      -5.333698     -5.381675      6.335151
  H      -4.993709     -4.799310      9.953773
  H      -6.144943     -6.217074     11.624978
  H      -7.731033     -7.990438     10.926276
  H      -8.914567     -9.324476      9.418376
  H      -7.004584     -6.953251      6.789526
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.437054803153
  N      -3.805368     -4.269912      1.692288
  C      -3.322833     -5.496457      1.058330
  C      -2.938629     -6.495996      2.146123
  N      -4.000516     -6.562351      3.192628
  C      -5.161569     -7.400773      2.767050
  C      -6.426031     -6.989780      3.519564
  N      -6.491438     -5.535660      3.535038
  Mo     -4.762307     -4.581747      3.420191
  N      -3.683502     -4.646190      5.086348
  C      -2.805475     -5.819520      5.225931
  C      -3.453274     -7.002868      4.516333
  H      -2.636971     -6.105141      6.280514
  H      -1.801944     -5.626650      4.798265
  H      -4.306831     -7.357459      5.111361
  H      -2.751929     -7.845454      4.381700
  H      -7.289683     -7.454259      3.007293
  H      -6.423799     -7.412745      4.548231
  H      -5.303493     -7.217440      1.693289
  H      -4.938592     -8.473690      2.912800
  H      -2.422439     -5.323397      0.439991
  H      -4.073469     -5.949718      0.376554
  H      -2.025859     -6.143541      2.645933
  H      -2.745265     -7.502838      1.734262
  C      -2.204553     -1.252140     -0.057029
  C      -2.370021     -2.724296      0.318889
  C      -3.766649     -3.057791      0.881370
  C      -4.833346     -3.111031     -0.243887
  N      -6.201862     -2.982490      0.221478
  C      -6.711519     -1.794018      0.708484
  C      -6.058656     -0.553693      0.543331
  C      -6.639654      0.610368      1.046152
  C      -7.861934      0.595732      1.716159
  C      -8.515357     -0.635947      1.881438
  S     -10.073176     -0.778283      2.721585
  C      -7.951714     -1.808991      1.381365
  C     -10.159104     -4.604963      4.322568
  C      -8.970520     -5.152552      3.535509
  C      -7.620792     -4.914933      4.229810
  C      -7.295523     -3.410392      4.378243
  N      -7.207400     -2.980302      5.746585
  C      -6.751706     -1.702310      6.038272
  C      -6.616401     -0.703396      5.053169
  C      -6.139387      0.557945      5.412823
  C      -5.773079      0.857259      6.723633
  C      -5.900089     -0.141808      7.704447
  S      -5.444445      0.124009      9.399511
  C      -6.393164     -1.401460      7.368309
  C      -1.121791     -3.540822      6.933685
  C      -2.327151     -2.842038      6.299848
  C      -3.636156     -3.642740      6.150914
  C      -4.122481     -4.219020      7.497624
  N      -5.355596     -4.960276      7.267343
  C      -5.931955     -5.756634      8.246337
  C      -5.677993     -5.564308      9.619088
  C      -6.332258     -6.360735     10.559509
  C      -7.233031     -7.355176     10.179598
  C      -7.478145     -7.556511      8.811169
  S      -8.594940     -8.800828      8.217041
  C      -6.833843     -6.768798      7.855791
  H      -1.190626     -1.045855     -0.429003
  H      -2.382837     -0.602834      0.813659
  H      -2.908716     -0.950056     -0.846364
  H      -1.628029     -2.995890      1.087353
  H      -2.155519     -3.355153     -0.560999
  H      -4.056535     -2.235025      1.559508
  H      -4.651757     -2.348491     -1.017245
  H      -4.757150     -4.080377     -0.756234
  H      -6.570949     -3.813531      0.678956
  H      -5.094452     -0.496380      0.042755
  H      -6.116234      1.560057      0.915401
  H      -8.299379      1.515583      2.104408
  H     -10.017525      0.423990      3.339557
  H      -8.464026     -2.763342      1.520564
  H     -11.105319     -4.808774      3.801208
  H     -10.087600     -3.516547      4.462863
  H     -10.217160     -5.065919      5.320214
  H      -8.928155     -4.700866      2.529863
  H      -9.099481     -6.236129      3.384371
  H      -7.715153     -5.336657      5.255221
  H      -8.038936     -2.792416      3.852276
  H      -6.348297     -3.172186      3.777806
  H      -6.829967     -3.689363      6.385460
  H      -6.880045     -0.902832      4.015565
  H      -6.041875      1.324982      4.641413
  H      -5.393293      1.845996      6.983352
  H      -4.984032      1.384895      9.235283
  H      -6.493660     -2.177989      8.130504
  H      -0.775627     -4.396587      6.339157
  H      -1.343733     -3.905228      7.947323
  H      -0.279471     -2.838615      7.019362
  H      -2.567862     -1.943099      6.893587
  H      -2.061137     -2.480421      5.293064
  H      -4.395389     -2.901961      5.844876
  H      -3.355505     -4.869363      7.959386
  H      -4.299112     -3.381978      8.191806
  H      -5.341588     -5.373955      6.327902
  H      -4.981857     -4.792234      9.945109
  H      -6.132857     -6.202184     11.621398
  H      -7.734189     -7.966130     10.930999
  H      -8.932896     -9.292350      9.430704
  H      -7.025227     -6.930019      6.791990
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.437211941929
  N      -3.820546     -4.268395      1.688490
  C      -3.344542     -5.494739      1.048159
  C      -2.959893     -6.500472      2.130394
  N      -4.018589     -6.563472      3.180563
  C      -5.183612     -7.397145      2.756208
  C      -6.444150     -6.984985      3.514077
  N      -6.505940     -5.530474      3.533541
  Mo     -4.774247     -4.581295      3.418820
  N      -3.689175     -4.653253      5.078144
  C      -2.814253     -5.829693      5.212705
  C      -3.468892     -7.008982      4.501909
  H      -2.643566     -6.119035      6.265932
  H      -1.811658     -5.638777      4.782137
  H      -4.321991     -7.362049      5.098437
  H      -2.770530     -7.853559      4.364149
  H      -7.310775     -7.445732      3.003500
  H      -6.440635     -7.409268      4.542229
  H      -5.328351     -7.208566      1.683749
  H      -4.963826     -8.471374      2.896406
  H      -2.446801     -5.322075      0.426051
  H      -4.099915     -5.942167      0.367805
  H      -2.042920     -6.154429      2.626963
  H      -2.773975     -7.507127      1.714832
  C      -2.150337     -1.249887      0.003172
  C      -2.339415     -2.724017      0.361413
  C      -3.751832     -3.049408      0.889428
  C      -4.795976     -3.083628     -0.257956
  N      -6.174366     -2.975398      0.185272
  C      -6.700241     -1.794374      0.675930
  C      -6.057893     -0.546834      0.521373
  C      -6.658232      0.611012      1.015332
  C      -7.890352      0.583546      1.665593
  C      -8.532404     -0.655060      1.822330
  S     -10.102029     -0.809696      2.637553
  C      -7.948496     -1.822871      1.332561
  C     -10.164825     -4.604631      4.367747
  C      -8.985683     -5.151899      3.566454
  C      -7.627774     -4.911724      4.243639
  C      -7.304742     -3.406309      4.390050
  N      -7.214724     -2.976775      5.759282
  C      -6.761453     -1.698104      6.051177
  C      -6.634716     -0.696529      5.067755
  C      -6.161362      0.566295      5.427046
  C      -5.789549      0.865000      6.736225
  C      -5.906835     -0.136869      7.715703
  S      -5.441506      0.127189      9.408400
  C      -6.396327     -1.397745      7.379747
  C      -1.116443     -3.551957      6.915244
  C      -2.322051     -2.851840      6.283455
  C      -3.633795     -3.648765      6.141684
  C      -4.115878     -4.222815      7.490684
  N      -5.352784     -4.960426      7.267798
  C      -5.925910     -5.754102      8.251912
  C      -5.654812     -5.565714      9.621515
  C      -6.301812     -6.362652     10.567244
  C      -7.207353     -7.354628     10.193864
  C      -7.467662     -7.552488      8.827662
  S      -8.586536     -8.799392      8.244499
  C      -6.834849     -6.761405      7.867849
  H      -1.129229     -1.052882     -0.354009
  H      -2.331571     -0.607071      0.877933
  H      -2.839142     -0.931117     -0.792969
  H      -1.618214     -3.009193      1.144662
  H      -2.108284     -3.347746     -0.519376
  H      -4.048409     -2.228569      1.566961
  H      -4.609930     -2.297689     -1.006197
  H      -4.700905     -4.036377     -0.795302
  H      -6.537622     -3.811555      0.638637
  H      -5.087323     -0.477654      0.035878
  H      -6.141466      1.565401      0.892177
  H      -8.344634      1.498412      2.046174
  H     -10.059551      0.387315      3.267101
  H      -8.450056     -2.783577      1.464123
  H     -11.117393     -4.818586      3.862198
  H     -10.098535     -3.515031      4.499212
  H     -10.204217     -5.059283      5.369391
  H      -8.954821     -4.702811      2.559429
  H      -9.115741     -6.236186      3.421068
  H      -7.707119     -5.337703      5.268283
  H      -8.051874     -2.790926      3.866231
  H      -6.360706     -3.161709      3.786733
  H      -6.833603     -3.685991      6.395688
  H      -6.901789     -0.896646      4.031128
  H      -6.071004      1.334715      4.656021
  H      -5.412411      1.854900      6.995310
  H      -4.988860      1.390769      9.244075
  H      -6.488312     -2.176287      8.140995
  H      -0.774291     -4.410499      6.322343
  H      -1.335178     -3.912304      7.931029
  H      -0.271698     -2.851982      6.995866
  H      -2.558563     -1.950730      6.875520
  H      -2.057901     -2.493922      5.274869
  H      -4.392534     -2.906278      5.837803
  H      -3.347193     -4.874752      7.947605
  H      -4.287247     -3.386672      8.187223
  H      -5.342816     -5.378643      6.330490
  H      -4.952975     -4.797598      9.944103
  H      -6.089652     -6.206400     11.626997
  H      -7.700479     -7.967909     10.948749
  H      -8.911020     -9.291924      9.461357
  H      -7.035753     -6.917542      6.805210
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.437268922719
  N      -3.824616     -4.269633      1.692557
  C      -3.349559     -5.495145      1.051783
  C      -2.971928     -6.501485      2.131987
  N      -4.033549     -6.564790      3.177307
  C      -5.196638     -7.397696      2.744964
  C      -6.465747     -6.981791      3.486506
  N      -6.520009     -5.526747      3.503789
  Mo     -4.787031     -4.585561      3.419450
  N      -3.700181     -4.655922      5.075309
  C      -2.826835     -5.833919      5.206511
  C      -3.484943     -7.010250      4.497002
  H      -2.655781     -6.125408      6.259066
  H      -1.824337     -5.645277      4.773919
  H      -4.339116     -7.360169      5.094273
  H      -2.788403     -7.856743      4.359167
  H      -7.330365     -7.435655      2.966026
  H      -6.475939     -7.403649      4.515435
  H      -5.332043     -7.209190      1.670973
  H      -4.975812     -8.471351      2.887102
  H      -2.449307     -5.325692      0.432297
  H      -4.105328     -5.940514      0.370041
  H      -2.056296     -6.158095      2.632930
  H      -2.788889     -7.508168      1.715397
  C      -2.122631     -1.255720      0.024705
  C      -2.328013     -2.726672      0.387493
  C      -3.742022     -3.044670      0.902524
  C      -4.775180     -3.063948     -0.251747
  N      -6.155615     -2.973860      0.178642
  C      -6.692098     -1.798697      0.672354
  C      -6.060001     -0.545670      0.528487
  C      -6.675534      0.606165      1.020875
  C      -7.914861      0.561540      1.661421
  C      -8.549373     -0.684882      1.802751
  S     -10.126779     -0.865132      2.595383
  C      -7.945174     -1.843193      1.317043
  C     -10.174777     -4.588050      4.316977
  C      -8.994749     -5.119718      3.505500
  C      -7.643069     -4.905353      4.206296
  C      -7.307446     -3.404482      4.371517
  N      -7.229569     -2.975537      5.742303
  C      -6.776013     -1.699092      6.043366
  C      -6.660372     -0.683502      5.071646
  C      -6.189211      0.575931      5.445796
  C      -5.810202      0.857767      6.757384
  C      -5.917504     -0.157866      7.723158
  S      -5.441363      0.086544      9.416203
  C      -6.403453     -1.416200      7.372855
  C      -1.117834     -3.556651      6.900293
  C      -2.327094     -2.854774      6.277776
  C      -3.640392     -3.652155      6.143608
  C      -4.103727     -4.228130      7.496090
  N      -5.343259     -4.957730      7.289538
  C      -5.886128     -5.760718      8.280968
  C      -5.569318     -5.593241      9.639371
  C      -6.205519     -6.384951     10.598084
  C      -7.147243     -7.348846     10.245723
  C      -7.458106     -7.522963      8.887662
  S      -8.642068     -8.720491      8.328710
  C      -6.833217     -6.739060      7.919359
  H      -1.087232     -1.070936     -0.295641
  H      -2.327679     -0.604931      0.888146
  H      -2.775785     -0.935315     -0.802155
  H      -1.618324     -3.010928      1.181628
  H      -2.086652     -3.353838     -0.488466
  H      -4.032982     -2.224025      1.584143
  H      -4.581574     -2.262484     -0.980229
  H      -4.664177     -4.011486     -0.807276
  H      -6.504935     -3.810805      0.641788
  H      -5.086956     -0.467841      0.044960
  H      -6.166436      1.565244      0.907762
  H      -8.383402      1.469640      2.040457
  H     -10.138954      0.346865      3.195045
  H      -8.436535     -2.810960      1.437477
  H     -11.127399     -4.782953      3.804744
  H     -10.102007     -3.502909      4.481514
  H     -10.215295     -5.072857      5.303941
  H      -8.948791     -4.640805      2.513591
  H      -9.133904     -6.198427      3.328448
  H      -7.738153     -5.343549      5.222748
  H      -8.045348     -2.782822      3.841254
  H      -6.354683     -3.164051      3.788692
  H      -6.847377     -3.686444      6.379087
  H      -6.933681     -0.866775      4.034283
  H      -6.107155      1.353245      4.683164
  H      -5.436138      1.845460      7.028451
  H      -4.987824      1.351803      9.262976
  H      -6.487092     -2.205375      8.124181
  H      -0.782334     -4.415367      6.304139
  H      -1.328423     -3.917318      7.917674
  H      -0.271450     -2.858186      6.973644
  H      -2.558225     -1.953774      6.872083
  H      -2.068996     -2.496888      5.267726
  H      -4.401085     -2.911533      5.845906
  H      -3.331189     -4.885780      7.939752
  H      -4.262022     -3.396130      8.200466
  H      -5.347012     -5.374606      6.351374
  H      -4.842365     -4.843846      9.950623
  H      -5.954578     -6.242670     11.650866
  H      -7.634740     -7.957015     11.008060
  H      -8.952924     -9.207555      9.551396
  H      -7.076383     -6.866403      6.862227
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.437590603534
  N      -3.842822     -4.260383      1.686187
  C      -3.368726     -5.483001      1.037235
  C      -2.984200     -6.494038      2.112428
  N      -4.041377     -6.561293      3.162863
  C      -5.204712     -7.395177      2.735445
  C      -6.469109     -6.984388      3.487551
  N      -6.531081     -5.530043      3.504925
  Mo     -4.798882     -4.582996      3.412642
  N      -3.709937     -4.656777      5.066850
  C      -2.832913     -5.833027      5.193233
  C      -3.488547     -7.009487      4.480942
  H      -2.658613     -6.125857      6.244917
  H      -1.831980     -5.639753      4.759333
  H      -4.340621     -7.363080      5.078980
  H      -2.790921     -7.854247      4.339241
  H      -7.334876     -7.444423      2.974814
  H      -6.467844     -7.406322      4.516838
  H      -5.347624     -7.206064      1.662617
  H      -4.982159     -8.468867      2.874902
  H      -2.472012     -5.308472      0.414343
  H      -4.127507     -5.925933      0.357704
  H      -2.066445     -6.151206      2.609824
  H      -2.801946     -7.499220      1.691684
  C      -2.103460     -1.226586      0.105144
  C      -2.310999     -2.704799      0.434572
  C      -3.737947     -3.029753      0.910761
  C      -4.743703     -3.036257     -0.267645
  N      -6.133644     -2.970914      0.142696
  C      -6.684232     -1.809684      0.655994
  C      -6.067647     -0.546539      0.532448
  C      -6.691750      0.588071      1.052161
  C      -7.925268      0.517836      1.699506
  C      -8.542177     -0.738197      1.825900
  S     -10.112592     -0.945494      2.627622
  C      -7.930712     -1.880920      1.312875
  C     -10.173222     -4.605516      4.399369
  C      -9.011082     -5.145067      3.567687
  C      -7.642883     -4.912861      4.228404
  C      -7.311725     -3.409373      4.372487
  N      -7.216242     -2.970873      5.738061
  C      -6.755456     -1.693832      6.021190
  C      -6.641564     -0.692346      5.035544
  C      -6.158328      0.568505      5.389453
  C      -5.766368      0.864821      6.693812
  C      -5.872910     -0.137043      7.674154
  S      -5.382284      0.125257      9.360024
  C      -6.370968     -1.396261      7.344421
  C      -1.122973     -3.558888      6.891489
  C      -2.329589     -2.857600      6.263088
  C      -3.644996     -3.652080      6.131696
  C      -4.113672     -4.226310      7.484620
  N      -5.358023     -4.954233      7.275131
  C      -5.916187     -5.749775      8.265432
  C      -5.622399     -5.567471      9.629546
  C      -6.265206     -6.356516     10.585026
  C      -7.191646     -7.333736     10.225525
  C      -7.477419     -7.524626      8.863847
  S      -8.631673     -8.747322      8.297090
  C      -6.846123     -6.743011      7.896463
  H      -1.068964     -1.034126     -0.214096
  H      -2.307174     -0.595799      0.983685
  H      -2.760661     -0.887153     -0.709832
  H      -1.619580     -3.003340      1.239498
  H      -2.050273     -3.315681     -0.447049
  H      -4.048366     -2.217200      1.593134
  H      -4.546044     -2.215404     -0.972807
  H      -4.611579     -3.963665     -0.844160
  H      -6.472210     -3.817010      0.598202
  H      -5.097361     -0.448072      0.048104
  H      -6.194984      1.555377      0.953784
  H      -8.401067      1.413814      2.098067
  H     -10.112108      0.244032      3.271261
  H      -8.409694     -2.856633      1.422902
  H     -11.137684     -4.821871      3.918624
  H     -10.106128     -3.516062      4.532886
  H     -10.182430     -5.064533      5.399636
  H      -8.995267     -4.682366      2.567087
  H      -9.146737     -6.227188      3.411022
  H      -7.708720     -5.342342      5.251943
  H      -8.059493     -2.795732      3.846080
  H      -6.367774     -3.170001      3.770898
  H      -6.830914     -3.677854      6.375761
  H      -6.924074     -0.887661      4.002214
  H      -6.078136      1.336489      4.617188
  H      -5.383505      1.853530      6.948666
  H      -4.926968      1.387506      9.189765
  H      -6.455601     -2.174536      8.106942
  H      -0.787681     -4.422322      6.301982
  H      -1.336807     -3.912280      7.910698
  H      -0.275163     -2.861683      6.962227
  H      -2.559300     -1.953559      6.853271
  H      -2.069794     -2.504718      5.251690
  H      -4.404772     -2.909448      5.834092
  H      -3.345598     -4.886173      7.931731
  H      -4.270467     -3.390494      8.184885
  H      -5.358352     -5.375618      6.338733
  H      -4.905702     -4.808645      9.941668
  H      -6.033570     -6.203991     11.641017
  H      -7.684089     -7.940406     10.986043
  H      -8.954482     -9.227193      9.519473
  H      -7.068562     -6.888734      6.836552
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.437768721770
  N      -3.856768     -4.257932      1.680843
  C      -3.385931     -5.478766      1.024326
  C      -2.999849     -6.496030      2.093980
  N      -4.054319     -6.563983      3.147895
  C      -5.219986     -7.394918      2.721880
  C      -6.481249     -6.984978      3.479838
  N      -6.544225     -5.530797      3.498983
  Mo     -4.809621     -4.585056      3.407082
  N      -3.713155     -4.663966      5.055387
  C      -2.838522     -5.842754      5.177117
  C      -3.499356     -7.016386      4.464119
  H      -2.662068     -6.137088      6.227988
  H      -1.838456     -5.650625      4.740910
  H      -4.351053     -7.367973      5.063915
  H      -2.805024     -7.863300      4.319412
  H      -7.348386     -7.445599      2.970080
  H      -6.475514     -7.408058      4.508724
  H      -5.366615     -7.203156      1.650097
  H      -4.998605     -8.469284      2.857743
  H      -2.490703     -5.302422      0.400042
  H      -4.147430     -5.916302      0.344696
  H      -2.079335     -6.157549      2.589236
  H      -2.821598     -7.500134      1.668805
  C      -2.066854     -1.217911      0.170108
  C      -2.287381     -2.698934      0.477464
  C      -3.726935     -3.021038      0.919168
  C      -4.708776     -3.009714     -0.279231
  N      -6.106246     -2.961128      0.110352
  C      -6.671296     -1.807593      0.628732
  C      -6.072330     -0.535450      0.511649
  C      -6.713464      0.588676      1.032864
  C      -7.946883      0.499481      1.676467
  C      -8.545358     -0.765401      1.799319
  S     -10.113073     -0.994241      2.600804
  C      -7.917257     -1.898412      1.284737
  C     -10.176106     -4.620501      4.452117
  C      -9.025556     -5.152455      3.599480
  C      -7.647626     -4.915405      4.237798
  C      -7.319147     -3.410378      4.375922
  N      -7.227240     -2.969537      5.741608
  C      -6.765781     -1.692353      6.024960
  C      -6.649468     -0.692446      5.038611
  C      -6.164638      0.568275      5.391295
  C      -5.773897      0.865933      6.695408
  C      -5.883858     -0.134116      7.677267
  S      -5.396228      0.129630      9.363585
  C      -6.383406     -1.393162      7.348660
  C      -1.111225     -3.578249      6.868581
  C      -2.315221     -2.871948      6.240779
  C      -3.636211     -3.658149      6.116971
  C      -4.104052     -4.227466      7.472423
  N      -5.356207     -4.947260      7.269227
  C      -5.918690     -5.734751      8.265068
  C      -5.620312     -5.548509      9.629155
  C      -6.260532     -6.333177     10.589382
  C      -7.188550     -7.311727     10.235615
  C      -7.478420     -7.507742      8.875207
  S      -8.630066     -8.737051      8.317296
  C      -6.851004     -6.729093      7.901849
  H      -1.025517     -1.025699     -0.126701
  H      -2.285376     -0.597022      1.052199
  H      -2.707204     -0.865476     -0.652367
  H      -1.615174     -3.009182      1.294165
  H      -2.010129     -3.301175     -0.404897
  H      -4.047391     -2.213597      1.602849
  H      -4.506223     -2.168983     -0.958559
  H      -4.558702     -3.919411     -0.876137
  H      -6.431453     -3.809325      0.572436
  H      -5.102309     -0.421142      0.031397
  H      -6.230367      1.563444      0.938749
  H      -8.435729      1.387629      2.077042
  H     -10.125221      0.194167      3.246645
  H      -8.380890     -2.881477      1.394801
  H     -11.147801     -4.842269      3.988482
  H     -10.112225     -3.530800      4.583415
  H     -10.165251     -5.078977      5.452579
  H      -9.029863     -4.685802      2.600352
  H      -9.157734     -6.234591      3.440936
  H      -7.697142     -5.343615      5.263488
  H      -8.068873     -2.801374      3.846942
  H      -6.376193     -3.168186      3.771402
  H      -6.846323     -3.676029      6.381610
  H      -6.932027     -0.888059      4.005199
  H      -6.082181      1.335467      4.618295
  H      -5.389732      1.854473      6.949215
  H      -4.938467      1.390808      9.192969
  H      -6.471055     -2.169713      8.112347
  H      -0.783561     -4.447595      6.283253
  H      -1.324380     -3.924144      7.890490
  H      -0.258450     -2.886366      6.932480
  H      -2.537297     -1.964268      6.828281
  H      -2.056717     -2.524569      5.227114
  H      -4.393101     -2.910776      5.821941
  H      -3.339652     -4.892232      7.917745
  H      -4.251485     -3.388031      8.170302
  H      -5.361032     -5.373029      6.334734
  H      -4.900725     -4.789789      9.934943
  H      -6.025753     -6.177968     11.644413
  H      -7.677998     -7.916222     10.999913
  H      -8.949736     -9.209989      9.543169
  H      -7.076260     -6.880930      6.843130
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.437923142016
  N      -3.870497     -4.253326      1.678794
  C      -3.400541     -5.471619      1.015401
  C      -3.014631     -6.494614      2.080038
  N      -4.068353     -6.565119      3.134888
  C      -5.234788     -7.394539      2.707968
  C      -6.495485     -6.985362      3.467573
  N      -6.560172     -5.531127      3.486503
  Mo     -4.823457     -4.586676      3.401626
  N      -3.724090     -4.669845      5.047704
  C      -2.849839     -5.849611      5.165165
  C      -3.512973     -7.020832      4.450107
  H      -2.672252     -6.146108      6.215199
  H      -1.850272     -5.656833      4.728152
  H      -4.365006     -7.371425      5.050002
  H      -2.820615     -7.869040      4.303578
  H      -7.362829     -7.447315      2.959374
  H      -6.487299     -7.408046      4.496613
  H      -5.382003     -7.201971      1.636429
  H      -5.013954     -8.469164      2.842567
  H      -2.505259     -5.293116      0.392002
  H      -4.162893     -5.904167      0.333932
  H      -2.093033     -6.159485      2.575537
  H      -2.838390     -7.497283      1.650552
  C      -2.030519     -1.208467      0.242277
  C      -2.265263     -2.691808      0.526130
  C      -3.716201     -3.008925      0.933964
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  N      -6.078194     -2.945682      0.080342
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  C      -6.744531      0.589655      1.026941
  C      -7.978556      0.475738      1.664723
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  C     -10.178054     -4.635612      4.504948
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  C      -6.165535      0.567391      5.370075
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  C      -5.856863     -0.129401      7.654118
  S      -5.349697      0.138255      9.333918
  C      -6.360262     -1.389453      7.334531
  C      -1.114051     -3.585845      6.856155
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  C      -5.619586     -5.540272      9.631910
  C      -6.256426     -6.322966     10.595608
  C      -7.185749     -7.302352     10.246657
  C      -7.479909     -7.501120      8.887338
  S      -8.634086     -8.730589      8.334788
  C      -6.854913     -6.725277      7.909796
  H      -0.981369     -1.017123     -0.026375
  H      -2.267990     -0.597717      1.126654
  H      -2.649947     -0.842460     -0.590176
  H      -1.611601     -3.015254      1.352668
  H      -1.974175     -3.285369     -0.357513
  H      -4.044989     -2.207236      1.620630
  H      -4.458512     -2.117218     -0.935422
  H      -4.503541     -3.869953     -0.901189
  H      -6.388527     -3.797282      0.547498
  H      -5.113594     -0.386142      0.023971
  H      -6.278406      1.573498      0.941294
  H      -8.483037      1.353322      2.069357
  H     -10.151376      0.121695      3.230664
  H      -8.353037     -2.909932      1.362738
  H     -11.158113     -4.855650      4.058403
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  H     -10.146405     -5.103212      5.500803
  H      -9.068680     -4.678306      2.631437
  H      -9.172110     -6.236243      3.458081
  H      -7.688116     -5.345904      5.267409
  H      -8.081287     -2.805316      3.852059
  H      -6.388660     -3.167182      3.761439
  H      -6.836454     -3.673730      6.378354
  H      -6.951205     -0.890813      3.997100
  H      -6.092741      1.332946      4.594378
  H      -5.371368      1.857255      6.915328
  H      -4.895966      1.399811      9.155681
  H      -6.438625     -2.164143      8.101005
  H      -0.789583     -4.459969      6.276233
  H      -1.326552     -3.924386      7.880654
  H      -0.259429     -2.895662      6.913974
  H      -2.536354     -1.969412      6.810450
  H      -2.060105     -2.537594      5.210785
  H      -4.397301     -2.914587      5.816114
  H      -3.342903     -4.896937      7.910089
  H      -4.246319     -3.387465      8.162847
  H      -5.370498     -5.371513      6.335730
  H      -4.898973     -4.780254      9.932231
  H      -6.019095     -6.166153     11.649859
  H      -7.672803     -7.905179     11.013805
  H      -8.949789     -9.201538      9.562481
  H      -7.084231     -6.880471      6.852348
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438100039325
  N      -3.884505     -4.256575      1.677621
  C      -3.415527     -5.474080      1.011167
  C      -3.031680     -6.499299      2.074052
  N      -4.084992     -6.569598      3.129085
  C      -5.252251     -7.399146      2.703609
  C      -6.512874     -6.987493      3.462029
  N      -6.578370     -5.533025      3.473758
  Mo     -4.839463     -4.590837      3.396462
  N      -3.736708     -4.673407      5.041700
  C      -2.863140     -5.854212      5.157195
  C      -3.529066     -7.025020      4.444127
  H      -2.683608     -6.150609      6.206973
  H      -1.864336     -5.662356      4.718010
  H      -4.381198     -7.372977      5.045283
  H      -2.838486     -7.874759      4.298010
  H      -7.380266     -7.452492      2.956549
  H      -6.503333     -7.405290      4.493055
  H      -5.398261     -7.210175      1.631246
  H      -5.032516     -8.473532      2.841949
  H      -2.519038     -5.296242      0.389316
  H      -4.178014     -5.903013      0.327971
  H      -2.109602     -6.166076      2.569895
  H      -2.856930     -7.501708      1.643411
  C      -2.000419     -1.213738      0.296981
  C      -2.248458     -2.697706      0.565420
  C      -3.707921     -3.005679      0.948807
  C      -4.642436     -2.947653     -0.283593
  N      -6.054275     -2.924701      0.056375
  C      -6.647441     -1.791123      0.596460
  C      -6.080623     -0.502635      0.511490
  C      -6.757020      0.592528      1.049534
  C      -7.994319      0.458208      1.676898
  C      -8.561572     -0.823220      1.766921
  S     -10.130248     -1.111447      2.546431
  C      -7.897218     -1.928237      1.236366
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  C      -9.058015     -5.150027      3.630405
  C      -7.665501     -4.915743      4.234609
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  N      -7.232961     -2.964311      5.731082
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  C      -5.863618     -0.118678      7.635452
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  N      -5.359187     -4.933076      7.274685
  C      -5.909227     -5.723039      8.275918
  C      -5.599929     -5.537330      9.638110
  C      -6.229962     -6.324206     10.602829
  C      -7.160871     -7.302998     10.256803
  C      -7.463373     -7.497089      8.898492
  S      -8.623955     -8.720189      8.345438
  C      -6.843636     -6.718900      7.919971
  H      -0.943793     -1.023456      0.059107
  H      -2.260668     -0.608091      1.178597
  H      -2.597337     -0.840656     -0.548757
  H      -1.607742     -3.031947      1.397656
  H      -1.951828     -3.287194     -0.318985
  H      -4.038925     -2.208679      1.640189
  H      -4.410959     -2.072183     -0.906856
  H      -4.461791     -3.828951     -0.918565
  H      -6.355217     -3.780136      0.524056
  H      -5.110379     -0.353418      0.041314
  H      -6.300969      1.582477      0.981544
  H      -8.508664      1.325844      2.090371
  H     -10.177472      0.061250      3.218748
  H      -8.333415     -2.925355      1.325268
  H     -11.169638     -4.850450      4.087040
  H     -10.112986     -3.557828      4.688046
  H     -10.146573     -5.130497      5.515598
  H      -9.098244     -4.659937      2.643367
  H      -9.187321     -6.229091      3.449428
  H      -7.695381     -5.343360      5.261871
  H      -8.084306     -2.804300      3.840230
  H      -6.392244     -3.171177      3.755118
  H      -6.851057     -3.665893      6.375992
  H      -6.954487     -0.892216      3.980336
  H      -6.091025      1.330486      4.568918
  H      -5.372088      1.863307      6.889176
  H      -4.901282      1.414457      9.131677
  H      -6.448841     -2.151132      8.089647
  H      -0.795420     -4.472712      6.259911
  H      -1.320662     -3.921107      7.862683
  H      -0.253907     -2.905607      6.881535
  H      -2.528012     -1.970450      6.785250
  H      -2.062318     -2.550225      5.186689
  H      -4.398219     -2.914060      5.810692
  H      -3.336698     -4.895112      7.902695
  H      -4.230260     -3.380295      8.157634
  H      -5.376396     -5.360819      6.341524
  H      -4.878863     -4.776387      9.934901
  H      -5.987197     -6.171256     11.656373
  H      -7.642806     -7.908168     11.025226
  H      -8.930554     -9.200662      9.571823
  H      -7.081174     -6.871346      6.864000
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438192304983
  N      -3.894839     -4.255150      1.676354
  C      -3.426737     -5.470710      1.005618
  C      -3.045975     -6.500979      2.064979
  N      -4.099653     -6.571399      3.120049
  C      -5.268289     -7.398090      2.691801
  C      -6.529189     -6.986008      3.450022
  N      -6.594180     -5.531682      3.462270
  Mo     -4.852734     -4.592579      3.392844
  N      -3.745650     -4.679136      5.034937
  C      -2.874512     -5.861679      5.148163
  C      -3.544501     -7.029607      4.434213
  H      -2.695054     -6.159884      6.197446
  H      -1.875648     -5.671568      4.708464
  H      -4.397569     -7.375187      5.035492
  H      -2.856334     -7.881226      4.287193
  H      -7.396712     -7.450575      2.943997
  H      -6.520448     -7.404017      4.480895
  H      -5.412808     -7.206024      1.619805
  H      -5.050200     -8.473069      2.827569
  H      -2.529320     -5.291975      0.385383
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  H      -2.122676     -6.172369      2.561596
  H      -2.874073     -7.502487      1.631144
  C      -1.967206     -1.210810      0.350468
  C      -2.230007     -2.695020      0.606169
  C      -3.697801     -2.996937      0.963381
  C      -4.610984     -2.918533     -0.283462
  N      -6.028165     -2.914537      0.034711
  C      -6.636584     -1.794295      0.586704
  C      -6.082804     -0.499493      0.522727
  C      -6.777093      0.581875      1.066121
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  C      -7.889301     -1.953848      1.214918
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  C      -7.674151     -4.914551      4.232743
  C      -7.339963     -3.409231      4.363776
  N      -7.231337     -2.962452      5.726734
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  C      -6.668477     -0.687436      5.004721
  C      -6.177161      0.574825      5.341883
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  C      -5.847846     -0.118239      7.623923
  S      -5.325521      0.151781      9.298746
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  C      -4.095518     -4.220667      7.456176
  N      -5.358066     -4.925554      7.275827
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  C      -7.149698     -7.289762     10.267509
  C      -7.459249     -7.483830      8.911079
  S      -8.627801     -8.702347      8.364635
  C      -6.841730     -6.708022      7.929093
  H      -0.903864     -1.024232      0.141919
  H      -2.248274     -0.607430      1.227316
  H      -2.540019     -0.832281     -0.509373
  H      -1.604305     -3.038750      1.445913
  H      -1.923679     -3.281279     -0.277154
  H      -4.033749     -2.204922      1.658070
  H      -4.378027     -2.024516     -0.879202
  H      -4.411026     -3.784275     -0.936444
  H      -6.317670     -3.776443      0.498871
  H      -5.109679     -0.334023      0.063847
  H      -6.331792      1.577670      1.013996
  H      -8.546306      1.283484      2.098820
  H     -10.223471     -0.001524      3.178200
  H      -8.314089     -2.957180      1.289291
  H     -11.179164     -4.844244      4.113018
  H     -10.112420     -3.567684      4.729976
  H     -10.150049     -5.153783      5.530636
  H      -9.122680     -4.645882      2.657681
  H      -9.200721     -6.223930      3.448190
  H      -7.695786     -5.343452      5.259609
  H      -8.097414     -2.802759      3.842185
  H      -6.406512     -3.165842      3.743422
  H      -6.843850     -3.663408      6.368387
  H      -6.974915     -0.884609      3.978793
  H      -6.110402      1.338758      4.564080
  H      -5.368900      1.867095      6.878262
  H      -4.873345      1.412990      9.114057
  H      -6.421860     -2.153623      8.078579
  H      -0.799699     -4.483181      6.247304
  H      -1.316253     -3.916542      7.847642
  H      -0.250163     -2.912792      6.853722
  H      -2.522994     -1.971858      6.760211
  H      -2.063993     -2.563816      5.164209
  H      -4.399598     -2.915568      5.802341
  H      -3.333098     -4.891725      7.895109
  H      -4.221785     -3.374003      8.149477
  H      -5.381921     -5.351295      6.342275
  H      -4.862731     -4.769162      9.933201
  H      -5.966110     -6.160250     11.660283
  H      -7.629842     -7.892598     11.038869
  H      -8.926839     -9.185047      9.592022
  H      -7.085023     -6.860808      6.874569
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438268887676
  N      -3.907902     -4.253420      1.676614
  C      -3.441236     -5.465365      0.998820
  C      -3.062213     -6.502739      2.052312
  N      -4.114032     -6.574741      3.109024
  C      -5.285154     -7.398082      2.679969
  C      -6.544693     -6.987181      3.440985
  N      -6.609950     -5.533197      3.454349
  Mo     -4.866292     -4.596608      3.390335
  N      -3.755915     -4.690174      5.030016
  C      -2.885473     -5.873295      5.137769
  C      -3.557871     -7.037619      4.420917
  H      -2.704563     -6.175757      6.185699
  H      -1.887214     -5.682835      4.696818
  H      -4.410708     -7.383911      5.022095
  H      -2.870341     -7.889277      4.270828
  H      -7.412851     -7.452151      2.936087
  H      -6.534254     -7.406020      4.471525
  H      -5.430164     -7.201410      1.608862
  H      -5.068687     -8.473892      2.811656
  H      -2.544015     -5.284195      0.378882
  H      -4.204563     -5.884518      0.310594
  H      -2.136731     -6.180081      2.548856
  H      -2.894156     -7.502773      1.613578
  C      -1.937534     -1.206273      0.421868
  C      -2.214035     -2.691761      0.657309
  C      -3.689578     -2.987644      0.985784
  C      -4.579180     -2.883446     -0.276206
  N      -6.003263     -2.898164      0.014574
  C      -6.630496     -1.793532      0.578226
  C      -6.092085     -0.491454      0.536466
  C      -6.807997      0.574299      1.083073
  C      -8.055528      0.395684      1.678965
  C      -8.590595     -0.901793      1.731954
  S     -10.164402     -1.248801      2.477003
  C      -7.886488     -1.977865      1.192479
  C     -10.197410     -4.646147      4.567168
  C      -9.083480     -5.137303      3.644900
  C      -7.682176     -4.913463      4.232960
  C      -7.341448     -3.409606      4.363983
  N      -7.230080     -2.959546      5.725019
  C      -6.758929     -1.681144      5.989137
  C      -6.658021     -0.690754      4.991484
  C      -6.163920      0.571802      5.322116
  C      -5.748256      0.881225      6.616085
  C      -5.842041     -0.109152      7.609074
  S      -5.322179      0.168868      9.283529
  C      -6.349830     -1.370680      7.301995
  C      -1.105875     -3.604727      6.791054
  C      -2.310772     -2.901492      6.161278
  C      -3.643579     -3.674234      6.079534
  C      -4.086505     -4.219976      7.452402
  N      -5.351576     -4.921587      7.281162
  C      -5.892168     -5.710146      8.287533
  C      -5.568512     -5.524135      9.645012
  C      -6.194840     -6.305662     10.616670
  C      -7.135875     -7.278109     10.282209
  C      -7.452303     -7.472510      8.927597
  S      -8.630740     -8.684417      8.387779
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  H      -0.870147     -1.023018      0.232850
  H      -2.230300     -0.610585      1.300196
  H      -2.495232     -0.816933     -0.443020
  H      -1.603997     -3.050311      1.502307
  H      -1.898742     -3.270381     -0.228022
  H      -4.032461     -2.203479      1.686077
  H      -4.334989     -1.974350     -0.843611
  H      -4.362045     -3.732184     -0.945002
  H      -6.287829     -3.770056      0.463623
  H      -5.115078     -0.307364      0.092532
  H      -6.375273      1.576352      1.047659
  H      -8.599698      1.240992      2.100323
  H     -10.284352     -0.068111      3.126181
  H      -8.298001     -2.988041      1.251965
  H     -11.187410     -4.823642      4.123681
  H     -10.110182     -3.567557      4.762599
  H     -10.163209     -5.166000      5.536780
  H      -9.137894     -4.627536      2.668446
  H      -9.215605     -6.212945      3.445955
  H      -7.700517     -5.344200      5.259055
  H      -8.096454     -2.800291      3.841736
  H      -6.407861     -3.170336      3.742015
  H      -6.845000     -3.658675      6.370122
  H      -6.960907     -0.894880      3.965769
  H      -6.092578      1.331073      4.540263
  H      -5.355661      1.870481      6.853519
  H      -4.868767      1.428804      9.092835
  H      -6.422383     -2.140487      8.074004
  H      -0.803465     -4.499482      6.231169
  H      -1.305784     -3.911004      7.828128
  H      -0.241745     -2.924610      6.814940
  H      -2.512842     -1.975147      6.726198
  H      -2.064600     -2.585551      5.134192
  H      -4.398904     -2.921306      5.795204
  H      -3.322239     -4.891320      7.888165
  H      -4.205635     -3.371005      8.144115
  H      -5.383151     -5.344836      6.346788
  H      -4.841527     -4.766171      9.935132
  H      -5.941271     -6.152091     11.667592
  H      -7.614947     -7.877150     11.057143
  H      -8.920332     -9.171140      9.615876
  H      -7.084420     -6.854409      6.889148
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438326576779
  N      -3.913261     -4.253727      1.685917
  C      -3.441524     -5.461024      1.004665
  C      -3.071209     -6.503831      2.055118
  N      -4.125992     -6.577791      3.108876
  C      -5.298007     -7.398395      2.675677
  C      -6.558260     -6.989653      3.437900
  N      -6.624883     -5.536581      3.453036
  Mo     -4.880749     -4.600743      3.393206
  N      -3.765067     -4.694583      5.031108
  C      -2.897273     -5.878962      5.138278
  C      -3.571302     -7.042547      4.419990
  H      -2.718345     -6.182208      6.186404
  H      -1.898124     -5.690169      4.698487
  H      -4.424764     -7.388665      5.020480
  H      -2.884324     -7.894638      4.269400
  H      -7.426128     -7.455394      2.932812
  H      -6.546828     -7.410273      4.467777
  H      -5.441949     -7.196307      1.605425
  H      -5.082910     -8.475035      2.802770
  H      -2.539488     -5.276580      0.392541
  H      -4.199550     -5.875584      0.307660
  H      -2.146545     -6.185991      2.556308
  H      -2.903485     -7.502161      1.612446
  C      -1.920736     -1.202045      0.465940
  C      -2.207957     -2.686703      0.697278
  C      -3.687487     -2.979857      1.011281
  C      -4.563045     -2.856941     -0.255760
  N      -5.990179     -2.883400      0.018096
  C      -6.632315     -1.791771      0.589461
  C      -6.096481     -0.487911      0.582228
  C      -6.828664      0.567166      1.128233
  C      -8.089098      0.375245      1.692422
  C      -8.620688     -0.924746      1.712374
  S     -10.206441     -1.292000      2.420429
  C      -7.900826     -1.990057      1.172107
  C     -10.206484     -4.649240      4.580808
  C      -9.096530     -5.133617      3.650425
  C      -7.692349     -4.914902      4.234924
  C      -7.345547     -3.411475      4.358578
  N      -7.221424     -2.956277      5.716661
  C      -6.744889     -1.678057      5.971803
  C      -6.645749     -0.693128      4.968093
  C      -6.147034      0.570062      5.289941
  C      -5.724939      0.885120      6.580386
  C      -5.816526     -0.100067      7.578930
  S      -5.288035      0.185386      9.249554
  C      -6.329206     -1.361533      7.281056
  C      -1.100030     -3.611962      6.776706
  C      -2.304662     -2.908150      6.147239
  C      -3.640848     -3.675740      6.075679
  C      -4.075032     -4.217271      7.452178
  N      -5.338981     -4.917522      7.288412
  C      -5.880122     -5.706815      8.291872
  C      -5.557698     -5.523706      9.650064
  C      -6.185860     -6.307132     10.618884
  C      -7.127966     -7.278040     10.280485
  C      -7.441161     -7.469526      8.925198
  S      -8.619055     -8.679011      8.379209
  C      -6.821513     -6.696101      7.943049
  H      -0.848821     -1.022629      0.301220
  H      -2.231618     -0.603818      1.336340
  H      -2.457598     -0.814164     -0.412632
  H      -1.606651     -3.051584      1.545782
  H      -1.889261     -3.265671     -0.186746
  H      -4.033101     -2.203603      1.718884
  H      -4.321236     -1.935335     -0.803266
  H      -4.333720     -3.695872     -0.934680
  H      -6.278610     -3.765843      0.442711
  H      -5.109078     -0.293850      0.166550
  H      -6.398010      1.570705      1.119398
  H      -8.644878      1.211964      2.115881
  H     -10.397877     -0.083222      2.996832
  H      -8.312528     -3.001510      1.202924
  H     -11.196865     -4.799664      4.127996
  H     -10.104583     -3.577400      4.804696
  H     -10.185819     -5.194031      5.537424
  H      -9.154316     -4.614782      2.678969
  H      -9.230191     -6.207363      3.442752
  H      -7.707559     -5.343911      5.261622
  H      -8.102219     -2.801618      3.839812
  H      -6.417729     -3.176125      3.726122
  H      -6.835690     -3.653985      6.362534
  H      -6.953548     -0.902707      3.944777
  H      -6.077439      1.325463      4.504247
  H      -5.329642      1.874903      6.811076
  H      -4.831337      1.442757      9.050085
  H      -6.400161     -2.127136      8.057536
  H      -0.805724     -4.513481      6.223248
  H      -1.295938     -3.907780      7.817612
  H      -0.232060     -2.936519      6.789839
  H      -2.501019     -1.977188      6.706535
  H      -2.061338     -2.600315      5.116933
  H      -4.394903     -2.920543      5.793581
  H      -3.308884     -4.888930      7.884283
  H      -4.188178     -3.366659      8.143259
  H      -5.380334     -5.331142      6.349657
  H      -4.830680     -4.766908      9.943224
  H      -5.933713     -6.156133     11.670544
  H      -7.609474     -7.877565     11.053553
  H      -8.905764     -9.175914      9.603852
  H      -7.066142     -6.850513      6.889089
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438370238840
  N      -3.916937     -4.252818      1.680002
  C      -3.447147     -5.458752      0.995171
  C      -3.076095     -6.505245      2.042783
  N      -4.128418     -6.578304      3.099366
  C      -5.302119     -7.396936      2.668144
  C      -6.560364     -6.989239      3.434082
  N      -6.627210     -5.536308      3.450792
  Mo     -4.882551     -4.601294      3.388152
  N      -3.766793     -4.698777      5.024288
  C      -2.898405     -5.882660      5.129648
  C      -3.572309     -7.044831      4.409556
  H      -2.719086     -6.187498      6.177318
  H      -1.899442     -5.693094      4.689645
  H      -4.425109     -7.392249      5.010171
  H      -2.884986     -7.896329      4.257446
  H      -7.428979     -7.455038      2.930378
  H      -6.546600     -7.410857      4.463702
  H      -5.449339     -7.191710      1.598893
  H      -5.087389     -8.474082      2.791705
  H      -2.546569     -5.273014      0.381543
  H      -4.206898     -5.871544      0.298861
  H      -2.148999     -6.191282      2.542010
  H      -2.912643     -7.503220      1.597716
  C      -1.913283     -1.194538      0.498151
  C      -2.201858     -2.680750      0.715760
  C      -3.683854     -2.976370      1.014037
  C      -4.550833     -2.847261     -0.260299
  N      -5.979139     -2.883855      0.006591
  C      -6.628876     -1.801207      0.585048
  C      -6.101893     -0.493235      0.586265
  C      -6.839941      0.553693      1.139672
  C      -8.097985      0.349740      1.704710
  C      -8.620739     -0.953812      1.716408
  S     -10.201986     -1.335165      2.426654
  C      -7.895398     -2.011360      1.168426
  C     -10.207702     -4.641945      4.579427
  C      -9.098399     -5.132368      3.651552
  C      -7.693345     -4.913699      4.234534
  C      -7.345811     -3.410331      4.357385
  N      -7.223933     -2.954554      5.715539
  C      -6.743734     -1.678373      5.972771
  C      -6.632824     -0.694699      4.969095
  C      -6.128865      0.565759      5.293302
  C      -5.712568      0.879045      6.586029
  C      -5.815651     -0.104946      7.584564
  S      -5.294809      0.178356      9.257925
  C      -6.333891     -1.363574      7.284347
  C      -1.100484     -3.608814      6.766423
  C      -2.304803     -2.908934      6.132073
  C      -3.641459     -3.676276      6.065778
  C      -4.076011     -4.213695      7.444801
  N      -5.341120     -4.916233      7.283335
  C      -5.884290     -5.699768      8.290830
  C      -5.555129     -5.514440      9.647489
  C      -6.182262     -6.292377     10.621438
  C      -7.129418     -7.260588     10.289669
  C      -7.449388     -7.455105      8.936185
  S      -8.633424     -8.663479      8.401109
  C      -6.831504     -6.686555      7.948680
  H      -0.841352     -1.015805      0.332303
  H      -2.220955     -0.604143      1.374907
  H      -2.451106     -0.797255     -0.375562
  H      -1.609835     -3.052041      1.568024
  H      -1.873213     -3.252919     -0.169025
  H      -4.036656     -2.204213      1.722841
  H      -4.313133     -1.920217     -0.799722
  H      -4.312986     -3.677189     -0.944054
  H      -6.268874     -3.772204      0.416468
  H      -5.115989     -0.289148      0.172045
  H      -6.415192      1.559743      1.136378
  H      -8.658772      1.179454      2.135244
  H     -10.411626     -0.122776      2.988877
  H      -8.300982     -3.025694      1.192606
  H     -11.198038     -4.794943      4.127377
  H     -10.106089     -3.568724      4.796582
  H     -10.187102     -5.180528      5.539319
  H      -9.154087     -4.618286      2.677623
  H      -9.233633     -6.207103      3.450082
  H      -7.706601     -5.342202      5.261436
  H      -8.101338     -2.800641      3.836383
  H      -6.417258     -3.175011      3.725159
  H      -6.843840     -3.654077      6.362870
  H      -6.934901     -0.903959      3.944046
  H      -6.050810      1.320505      4.507774
  H      -5.313362      1.866860      6.818407
  H      -4.832448      1.434116      9.061352
  H      -6.413911     -2.128228      8.060831
  H      -0.807428     -4.515282      6.220483
  H      -1.295702     -3.895604      7.809959
  H      -0.231715     -2.934244      6.773189
  H      -2.500712     -1.974089      6.684943
  H      -2.061352     -2.608301      5.099690
  H      -4.395854     -2.922114      5.782199
  H      -3.308370     -4.882585      7.878485
  H      -4.190063     -3.360899      8.132928
  H      -5.381341     -5.332023      6.345510
  H      -4.823272     -4.760652      9.936288
  H      -5.924451     -6.139209     11.671402
  H      -7.610024     -7.855787     11.066653
  H      -8.913850     -9.155220      9.629266
  H      -7.080540     -6.842761      6.895920
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438395752131
  N      -3.914853     -4.253741      1.680999
  C      -3.443325     -5.458428      0.995345
  C      -3.070902     -6.504947      2.042657
  N      -4.122846     -6.578785      3.099437
  C      -5.295339     -7.399493      2.669515
  C      -6.553648     -6.993941      3.436437
  N      -6.622850     -5.541033      3.452411
  Mo     -4.880611     -4.602955      3.387333
  N      -3.767212     -4.697871      5.024920
  C      -2.895736     -5.879580      5.130649
  C      -3.565966     -7.043647      4.410123
  H      -2.716352     -6.183986      6.178442
  H      -1.896933     -5.687433      4.691301
  H      -4.417915     -7.393555      5.010442
  H      -2.876305     -7.893279      4.258436
  H      -7.421769     -7.461538      2.933686
  H      -6.538054     -7.415089      4.466243
  H      -5.444344     -7.194726      1.600393
  H      -5.078665     -8.476309      2.792933
  H      -2.542964     -5.271031      0.382059
  H      -4.202411     -5.872140      0.298786
  H      -2.143911     -6.190567      2.541833
  H      -2.907206     -7.502770      1.597332
  C      -1.923606     -1.191447      0.495539
  C      -2.207330     -2.678159      0.712815
  C      -3.687865     -2.977524      1.013788
  C      -4.559248     -2.851502     -0.258016
  N      -5.986657     -2.881708      0.012065
  C      -6.632810     -1.796061      0.586988
  C      -6.101045     -0.489683      0.583114
  C      -6.833401      0.561985      1.134297
  C      -8.090781      0.364914      1.702926
  C      -8.619629     -0.935978      1.718037
  S     -10.200327     -1.307847      2.433534
  C      -7.900210     -1.998717      1.171925
  C     -10.206209     -4.647700      4.574566
  C      -9.095600     -5.141822      3.650211
  C      -7.691465     -4.918795      4.233470
  C      -7.346060     -3.415088      4.354670
  N      -7.224904     -2.958731      5.712506
  C      -6.743662     -1.683135      5.969548
  C      -6.629392     -0.700642      4.965394
  C      -6.122713      0.558713      5.289658
  C      -5.706842      0.871754      6.582537
  C      -5.813706     -0.111111      7.581788
  S      -5.294120      0.172106      9.255466
  C      -6.334846     -1.368640      7.281702
  C      -1.104297     -3.604491      6.771433
  C      -2.308420     -2.906361      6.134768
  C      -3.643859     -3.675621      6.066586
  C      -4.079089     -4.215000      7.444778
  N      -5.342642     -4.920811      7.281621
  C      -5.887193     -5.702222      8.290201
  C      -5.555434     -5.516932      9.646744
  C      -6.182685     -6.292626     10.622396
  C      -7.132632     -7.258814     10.292583
  C      -7.456034     -7.453188      8.939615
  S      -8.644437     -8.658968      8.408320
  C      -6.838336     -6.686766      7.950203
  H      -0.853334     -1.011461      0.319803
  H      -2.223499     -0.603232      1.376383
  H      -2.469588     -0.792364     -0.372251
  H      -1.614072     -3.047699      1.565036
  H      -1.877235     -3.249204     -0.172076
  H      -4.041483     -2.205955      1.723000
  H      -4.316445     -1.930262     -0.805232
  H      -4.325829     -3.686014     -0.937281
  H      -6.285268     -3.769892      0.414598
  H      -5.115585     -0.290702      0.165452
  H      -6.404471      1.566227      1.126427
  H      -8.646781      1.197946      2.133283
  H     -10.391653     -0.100144      3.011870
  H      -8.310776     -3.011146      1.198850
  H     -11.196351     -4.808454      4.124841
  H     -10.108563     -3.572323      4.782537
  H     -10.181931     -5.178206      5.538726
  H      -9.150023     -4.633998      2.672953
  H      -9.229392     -6.217947      3.455422
  H      -7.704789     -5.345275      5.261365
  H      -8.102219     -2.806979      3.832522
  H      -6.417597     -3.178990      3.722165
  H      -6.846028     -3.658721      6.360038
  H      -6.931358     -0.909256      3.940220
  H      -6.042337      1.312789      4.503693
  H      -5.305424      1.858777      6.814504
  H      -4.830326      1.427382      9.059179
  H      -6.417989     -2.132568      8.058577
  H      -0.810101     -4.511870      6.227586
  H      -1.300116     -3.889333      7.815371
  H      -0.235899     -2.929378      6.777596
  H      -2.506189     -1.971580      6.687050
  H      -2.063778     -2.605829      5.102678
  H      -4.399041     -2.922460      5.782361
  H      -3.310559     -4.882455      7.878856
  H      -4.196089     -3.362632      8.132974
  H      -5.380441     -5.338368      6.344258
  H      -4.820870     -4.765048      9.933651
  H      -5.922485     -6.139521     11.671760
  H      -7.613474     -7.852492     11.070605
  H      -8.922672     -9.148468      9.637872
  H      -7.090097     -6.841618      6.897846
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438411120618
  N      -3.916051     -4.255025      1.682018
  C      -3.443113     -5.457691      0.994020
  C      -3.072269     -6.506439      2.039773
  N      -4.124239     -6.580645      3.096613
  C      -5.296509     -7.401888      2.667261
  C      -6.554777     -6.997763      3.435322
  N      -6.625732     -5.544930      3.450392
  Mo     -4.884602     -4.605657      3.385266
  N      -3.770290     -4.699362      5.022343
  C      -2.897278     -5.880015      5.127375
  C      -3.566630     -7.044869      4.407209
  H      -2.717353     -6.184265      6.175160
  H      -1.898814     -5.686751      4.687691
  H      -4.417990     -7.395490      5.007892
  H      -2.876196     -7.893876      4.255568
  H      -7.422661     -7.466886      2.933567
  H      -6.537444     -7.418404      4.465314
  H      -5.446917     -7.196393      1.598438
  H      -5.078842     -8.478652      2.789570
  H      -2.541655     -5.268835      0.382788
  H      -4.200891     -5.869937      0.295195
  H      -2.144880     -6.194252      2.539563
  H      -2.910072     -7.503776      1.592903
  C      -1.922071     -1.188009      0.511631
  C      -2.206334     -2.674940      0.725544
  C      -3.687786     -2.975644      1.020389
  C      -4.555009     -2.843651     -0.253224
  N      -5.982727     -2.873555      0.011723
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  C      -6.836283      0.564118      1.145374
  C      -8.096571      0.364207      1.706569
  C      -8.624935     -0.936871      1.713456
  S     -10.207840     -1.313255      2.420765
  C      -7.902716     -1.997118      1.165900
  C     -10.207517     -4.653985      4.577530
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  C      -7.694008     -4.922918      4.231895
  C      -7.348934     -3.419017      4.352263
  N      -7.226599     -2.962275      5.709877
  C      -6.742298     -1.687669      5.966100
  C      -6.626173     -0.706515      4.961145
  C      -6.115444      0.551554      5.284208
  C      -5.697338      0.864231      6.576377
  C      -5.806800     -0.117331      7.576666
  S      -5.284863      0.165587      9.249601
  C      -6.332154     -1.373478      7.277975
  C      -1.104624     -3.602590      6.766290
  C      -2.308899     -2.906847      6.127235
  C      -3.644664     -3.675942      6.062927
  C      -4.076823     -4.213272      7.442742
  N      -5.339277     -4.920651      7.282181
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  C      -5.551859     -5.512604      9.648558
  C      -6.180462     -6.285573     10.625466
  C      -7.132863     -7.249978     10.297261
  C      -7.457621     -7.445011      8.944586
  S      -8.649982     -8.647834      8.415231
  C      -6.838877     -6.681337      7.953937
  H      -0.851218     -1.008511      0.338651
  H      -2.223436     -0.601203      1.392900
  H      -2.465590     -0.786694     -0.356689
  H      -1.617019     -3.045376      1.580120
  H      -1.872034     -3.244833     -0.158455
  H      -4.043452     -2.207320      1.732222
  H      -4.309053     -1.921042     -0.797000
  H      -4.319170     -3.676103     -0.934355
  H      -6.286956     -3.765167      0.401721
  H      -5.113629     -0.283814      0.181205
  H      -6.407853      1.568594      1.143485
  H      -8.654639      1.194976      2.138591
  H     -10.414318     -0.100154      2.982217
  H      -8.313905     -3.009398      1.185239
  H     -11.198647     -4.813410      4.129572
  H     -10.108828     -3.579019      4.787200
  H     -10.181095     -5.186454      5.540634
  H      -9.154673     -4.639297      2.673353
  H      -9.231846     -6.223306      3.455978
  H      -7.706077     -5.348584      5.260229
  H      -8.106097     -2.811766      3.830310
  H      -6.421716     -3.181991      3.718008
  H      -6.849205     -3.662644      6.357499
  H      -6.930473     -0.914275      3.936517
  H      -6.033517      1.304670      4.497468
  H      -5.292426      1.850130      6.807071
  H      -4.817679      1.419401      9.052058
  H      -6.417259     -2.136502      8.055490
  H      -0.813209     -4.514498      6.228589
  H      -1.298718     -3.879414      7.812690
  H      -0.235036     -2.928972      6.765595
  H      -2.505884     -1.969648      6.675639
  H      -2.064928     -2.610815      5.093668
  H      -4.400356     -2.923104      5.779325
  H      -3.306855     -4.879088      7.876772
  H      -4.193898     -3.359685      8.129415
  H      -5.378537     -5.337835      6.345028
  H      -4.815307     -4.762110      9.934003
  H      -5.919279     -6.131856     11.674474
  H      -7.614927     -7.841615     11.076069
  H      -8.927471     -9.136044      9.645468
  H      -7.091872     -6.836134      6.901866
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438421051031
  N      -3.917995     -4.256579      1.680738
  C      -3.444645     -5.457962      0.990960
  C      -3.074579     -6.508013      2.035811
  N      -4.126181     -6.582078      3.093272
  C      -5.298070     -7.404639      2.665291
  C      -6.556283     -7.001331      3.434083
  N      -6.628754     -5.548420      3.447243
  Mo     -4.888828     -4.607948      3.382050
  N      -3.773156     -4.699395      5.018117
  C      -2.898365     -5.878982      5.122506
  C      -3.567233     -7.044969      4.403818
  H      -2.716955     -6.182581      6.170248
  H      -1.900689     -5.684495      4.681563
  H      -4.417855     -7.395718      5.005437
  H      -2.876257     -7.893595      4.252384
  H      -7.424078     -7.472049      2.933680
  H      -6.537348     -7.420513      4.464588
  H      -5.449739     -7.199702      1.596507
  H      -5.079193     -8.481158      2.787682
  H      -2.542544     -5.268347      0.380779
  H      -4.201916     -5.869172      0.291064
  H      -2.146624     -6.197347      2.535430
  H      -2.914069     -7.505235      1.588182
  C      -1.918122     -1.186054      0.526295
  C      -2.204211     -2.673333      0.735502
  C      -3.686811     -2.974582      1.024156
  C      -4.549484     -2.836475     -0.251723
  N      -5.977421     -2.865917      0.008789
  C      -6.628744     -1.788378      0.590635
  C      -6.097246     -0.481880      0.606889
  C      -6.834606      0.563464      1.162813
  C      -8.097180      0.359912      1.717729
  C      -8.625765     -0.941103      1.713974
  S     -10.210489     -1.322882      2.413986
  C      -7.901613     -1.997623      1.161610
  C     -10.208843     -4.660822      4.580745
  C      -9.101618     -5.153194      3.651195
  C      -7.696400     -4.926912      4.229756
  C      -7.352184     -3.422688      4.348965
  N      -7.230606     -2.964725      5.706376
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  C      -6.625627     -0.710759      4.956247
  C      -6.111890      0.546369      5.278418
  C      -5.692910      0.859064      6.570242
  C      -5.804962     -0.121356      7.571395
  S      -5.282528      0.161694      9.244091
  C      -6.333302     -1.376522      7.273661
  C      -1.105361     -3.599689      6.759998
  C      -2.309840     -2.906111      6.118881
  C      -3.645781     -3.675310      6.058001
  C      -4.074929     -4.211397      7.439083
  N      -5.336899     -4.919357      7.281032
  C      -5.882938     -5.693829      8.292633
  C      -5.548875     -5.507206      9.648594
  C      -6.178991     -6.277258     10.626860
  C      -7.134163     -7.239431     10.300618
  C      -7.460516     -7.434972      8.948323
  S      -8.657220     -8.634520      8.420984
  C      -6.840563     -6.674391      7.956408
  H      -0.846706     -1.007539      0.355653
  H      -2.219911     -0.601359      1.408825
  H      -2.459273     -0.780836     -0.341708
  H      -1.618796     -3.045298      1.592100
  H      -1.866103     -3.241690     -0.148013
  H      -4.043996     -2.209093      1.738322
  H      -4.302880     -1.910930     -0.790466
  H      -4.311694     -3.665649     -0.936676
  H      -6.286035     -3.760824      0.387249
  H      -5.108786     -0.278500      0.198324
  H      -6.406204      1.567926      1.169368
  H      -8.656399      1.187655      2.154016
  H     -10.413703     -0.117391      2.992697
  H      -8.312664     -3.010029      1.173171
  H     -11.201329     -4.823723      4.137146
  H     -10.111740     -3.585209      4.787797
  H     -10.176850     -5.191618      5.544709
  H      -9.160316     -4.646536      2.673513
  H      -9.234071     -6.229755      3.457696
  H      -7.706620     -5.351710      5.258541
  H      -8.109842     -2.816736      3.826109
  H      -6.425207     -3.185031      3.714788
  H      -6.854788     -3.664960      6.354864
  H      -6.931153     -0.917644      3.931836
  H      -6.028174      1.298395      4.490821
  H      -5.285258      1.844044      6.800030
  H      -4.813834      1.414830      9.045804
  H      -6.420474     -2.138652      8.051794
  H      -0.816983     -4.516024      6.228247
  H      -1.297613     -3.868603      7.808797
  H      -0.234549     -2.927703      6.752409
  H      -2.506181     -1.966871      6.663993
  H      -2.066521     -2.613892      5.084064
  H      -4.402224     -2.922926      5.775348
  H      -3.304027     -4.876448      7.872735
  H      -4.191513     -3.357034      8.124854
  H      -5.377905     -5.337334      6.344488
  H      -4.810222     -4.758102      9.932268
  H      -5.916724     -6.122890     11.675501
  H      -7.617396     -7.829102     11.080180
  H      -8.936348     -9.119333      9.652203
  H      -7.095112     -6.828859      6.904704
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438426388986
  N      -3.919671     -4.256624      1.680564
  C      -3.446316     -5.456589      0.988539
  C      -3.076297     -6.508556      2.031599
  N      -4.127431     -6.583384      3.089658
  C      -5.299117     -7.406532      2.661925
  C      -6.557405     -7.004313      3.431327
  N      -6.630964     -5.551305      3.444493
  Mo     -4.891589     -4.610011      3.380511
  N      -3.774001     -4.701635      5.014991
  C      -2.898099     -5.880581      5.117867
  C      -3.567341     -7.046521      4.399670
  H      -2.715073     -6.184519      6.165235
  H      -1.901237     -5.684957      4.675638
  H      -4.417503     -7.397341      5.001906
  H      -2.876382     -7.895068      4.247608
  H      -7.425018     -7.475688      2.931231
  H      -6.537797     -7.423230      4.461884
  H      -5.451272     -7.201154      1.593290
  H      -5.079544     -8.482970      2.783656
  H      -2.544174     -5.265870      0.378707
  H      -4.203657     -5.866356      0.287922
  H      -2.147751     -6.199446      2.531021
  H      -2.916976     -7.505264      1.582459
  C      -1.912772     -1.184960      0.538866
  C      -2.201850     -2.672240      0.744921
  C      -3.685801     -2.972356      1.028379
  C      -4.544662     -2.829477     -0.249460
  N      -5.973594     -2.859568      0.005973
  C      -6.627335     -1.784916      0.590244
  C      -6.097347     -0.477946      0.611854
  C      -6.837782      0.564751      1.168679
  C      -8.101628      0.357952      1.719528
  C      -8.627792     -0.944046      1.712323
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  C      -7.900577     -1.997900      1.158872
  C     -10.210432     -4.665108      4.580809
  C      -9.103451     -5.156417      3.650343
  C      -7.697979     -4.930444      4.228275
  C      -7.354284     -3.426023      4.348122
  N      -7.232199     -2.968556      5.705755
  C      -6.744230     -1.694756      5.961284
  C      -6.627037     -0.714402      4.955884
  C      -6.112660      0.542584      5.277787
  C      -5.692291      0.854823      6.569224
  C      -5.803568     -0.125915      7.570194
  S      -5.279088      0.156372      9.242358
  C      -6.332547     -1.380869      7.272689
  C      -1.104213     -3.599733      6.754014
  C      -2.309139     -2.907891      6.111793
  C      -3.645307     -3.677024      6.054478
  C      -4.071905     -4.211789      7.436799
  N      -5.333966     -4.919571      7.280961
  C      -5.881206     -5.690390      8.294466
  C      -5.546137     -5.501533      9.649717
  C      -6.177896     -6.267629     10.630026
  C      -7.135510     -7.228098     10.306648
  C      -7.462835     -7.426024      8.954923
  S      -8.662864     -8.623952      8.431240
  C      -6.841480     -6.669514      7.960853
  H      -0.840672     -1.007758      0.371256
  H      -2.215843     -0.601155      1.421551
  H      -2.450951     -0.777232     -0.329771
  H      -1.619566     -3.045829      1.602965
  H      -1.861599     -3.239995     -0.138150
  H      -4.043994     -2.208768      1.743976
  H      -4.295518     -1.902262     -0.784233
  H      -4.305043     -3.655640     -0.936799
  H      -6.283089     -3.756290      0.379424
  H      -5.108105     -0.272534      0.206218
  H      -6.410957      1.569863      1.179206
  H      -8.663375      1.183864      2.156031
  H     -10.420184     -0.126671      2.989115
  H      -8.309464     -3.011152      1.168074
  H     -11.203266     -4.829739      4.138657
  H     -10.114396     -3.589264      4.787135
  H     -10.176491     -5.195437      5.544954
  H      -9.163014     -4.648751      2.673164
  H      -9.235761     -6.232793      3.455606
  H      -7.707534     -5.355890      5.256817
  H      -8.112786     -2.820471      3.826046
  H      -6.427892     -3.186885      3.713726
  H      -6.855467     -3.668853      6.353506
  H      -6.933626     -0.920587      3.931652
  H      -6.029475      1.294623      4.490147
  H      -5.283843      1.839512      6.798848
  H      -4.812069      1.410156      9.044266
  H      -6.418972     -2.143209      8.050685
  H      -0.818799     -4.519790      6.227115
  H      -1.294431     -3.861928      7.804890
  H      -0.232305     -2.929277      6.740225
  H      -2.504702     -1.966933      6.654216
  H      -2.066789     -2.618855      5.075855
  H      -4.402554     -2.925042      5.772956
  H      -3.300152     -4.876256      7.869946
  H      -4.187691     -3.356856      8.121981
  H      -5.376045     -5.338626      6.345123
  H      -4.805566     -4.753445      9.931104
  H      -5.914843     -6.111351     11.678215
  H      -7.619798     -7.814938     11.087687
  H      -8.944357     -9.103357      9.664035
  H      -7.096777     -6.825816      6.909624
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438431850441
  N      -3.921253     -4.256508      1.679958
  C      -3.448428     -5.455327      0.985888
  C      -3.077636     -6.508741      2.027284
  N      -4.127845     -6.584658      3.086386
  C      -5.299251     -7.408680      2.659212
  C      -6.557516     -7.007570      3.429313
  N      -6.632243     -5.554547      3.442667
  Mo     -4.893491     -4.612219      3.379482
  N      -3.773680     -4.703634      5.012250
  C      -2.896717     -5.881984      5.113490
  C      -3.566166     -7.047975      4.395685
  H      -2.711769     -6.186245      6.160406
  H      -1.900790     -5.685047      4.669745
  H      -4.415719     -7.399082      4.998650
  H      -2.875149     -7.896327      4.242700
  H      -7.425052     -7.479540      2.929657
  H      -6.537116     -7.426207      4.459944
  H      -5.451889     -7.203267      1.590652
  H      -5.078857     -8.484957      2.780700
  H      -2.546832     -5.263655      0.375564
  H      -4.206462     -5.864006      0.285370
  H      -2.148463     -6.200533      2.526057
  H      -2.919110     -7.504958      1.576798
  C      -1.909304     -1.183756      0.549079
  C      -2.200519     -2.671192      0.751781
  C      -3.685337     -2.970602      1.031443
  C      -4.541406     -2.823952     -0.247647
  N      -5.971244     -2.854871      0.004439
  C      -6.626066     -1.782374      0.591556
  C      -6.097251     -0.475002      0.615789
  C      -6.839568      0.565869      1.173642
  C      -8.103857      0.356757      1.722629
  C      -8.628135     -0.946047      1.713913
  S     -10.215361     -1.334654      2.405550
  C      -7.898771     -1.998183      1.160156
  C     -10.211371     -4.668526      4.580745
  C      -9.104342     -5.159918      3.650377
  C      -7.698579     -4.934374      4.227830
  C      -7.355193     -3.429783      4.348007
  N      -7.232949     -2.972295      5.705753
  C      -6.744994     -1.698238      5.960800
  C      -6.628387     -0.718039      4.955119
  C      -6.114518      0.539343      5.276420
  C      -5.694044      0.852154      6.567689
  C      -5.804457     -0.128501      7.568863
  S      -5.279154      0.154192      9.240717
  C      -6.332902     -1.383768      7.271845
  C      -1.102281     -3.600266      6.749574
  C      -2.307293     -2.909692      6.106102
  C      -3.643631     -3.678769      6.051238
  C      -4.068450     -4.213139      7.434227
  N      -5.330931     -4.920297      7.279867
  C      -5.880334     -5.687518      8.294910
  C      -5.545650     -5.495789      9.649696
  C      -6.179964     -6.257712     10.631645
  C      -7.139633     -7.216686     10.310333
  C      -7.466374     -7.417509      8.958893
  S      -8.668571     -8.614469      8.437824
  C      -6.842518     -6.665333      7.963165
  H      -0.836790     -1.007156      0.383635
  H      -2.213308     -0.601352      1.432376
  H      -2.445590     -0.773668     -0.319627
  H      -1.620202     -3.046678      1.610322
  H      -1.859089     -3.237818     -0.131558
  H      -4.044376     -2.208725      1.748320
  H      -4.291574     -1.895065     -0.779164
  H      -4.300969     -3.647533     -0.937679
  H      -6.280579     -3.752889      0.374955
  H      -5.107684     -0.268431      0.211508
  H      -6.413993      1.571495      1.186565
  H      -8.667491      1.181618      2.158700
  H     -10.420330     -0.134700      2.995379
  H      -8.305541     -3.012375      1.169241
  H     -11.204317     -4.836789      4.140218
  H     -10.117426     -3.591908      4.783923
  H     -10.175349     -5.196076      5.546366
  H      -9.164313     -4.651950      2.673337
  H      -9.236842     -6.236201      3.455174
  H      -7.707433     -5.360543      5.256050
  H      -8.114168     -2.824479      3.826443
  H      -6.428978     -3.189697      3.713822
  H      -6.854398     -3.672162      6.352947
  H      -6.934452     -0.924676      3.930803
  H      -6.031871      1.291078      4.488446
  H      -5.285888      1.837032      6.797038
  H      -4.813797      1.408556      9.042376
  H      -6.418557     -2.145973      8.050078
  H      -0.819557     -4.523612      6.227017
  H      -1.291033     -3.856470      7.802203
  H      -0.229249     -2.931408      6.730588
  H      -2.502323     -1.967391      6.646401
  H      -2.065341     -2.623128      5.069404
  H      -4.401491     -2.927060      5.770698
  H      -3.296318     -4.877658      7.866718
  H      -4.183192     -3.358045      8.119419
  H      -5.373718     -5.341028      6.344745
  H      -4.803388     -4.748707      9.929313
  H      -5.917215     -6.099213     11.679600
  H      -7.625722     -7.800480     11.092527
  H      -8.953874     -9.088188      9.671929
  H      -7.097265     -6.824134      6.912174
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438435384773
  N      -3.921463     -4.256409      1.679538
  C      -3.449054     -5.454619      0.984368
  C      -3.077280     -6.508712      2.024724
  N      -4.126756     -6.585652      3.084576
  C      -5.297884     -7.410414      2.657838
  C      -6.556260     -7.010102      3.428282
  N      -6.631995     -5.557110      3.441953
  Mo     -4.893661     -4.613869      3.379144
  N      -3.772255     -4.705096      5.010830
  C      -2.894527     -5.882923      5.111068
  C      -3.563922     -7.048993      4.393367
  H      -2.708363     -6.187345      6.157703
  H      -1.899173     -5.684961      4.666430
  H      -4.413064     -7.400376      4.996785
  H      -2.872829     -7.897159      4.239731
  H      -7.423615     -7.482510      2.928728
  H      -6.535441     -7.428669      4.458945
  H      -5.450773     -7.205280      1.589269
  H      -5.076834     -8.486523      2.779489
  H      -2.548093     -5.262374      0.373329
  H      -4.207734     -5.862895      0.284272
  H      -2.147760     -6.200702      2.522978
  H      -2.918830     -7.504540      1.573353
  C      -1.909566     -1.182649      0.551255
  C      -2.200829     -2.670166      0.753287
  C      -3.685718     -2.969714      1.032369
  C      -4.541394     -2.822052     -0.246605
  N      -5.971738     -2.852745      0.004772
  C      -6.626203     -1.780576      0.593260
  C      -6.097878     -0.472980      0.616898
  C      -6.840350      0.567503      1.175358
  C      -8.104123      0.357796      1.725207
  C      -8.627685     -0.945311      1.717137
  S     -10.214506     -1.334385      2.409833
  C      -7.898080     -1.997139      1.163305
  C     -10.211849     -4.669970      4.577628
  C      -9.103899     -5.162024      3.648751
  C      -7.698425     -4.937255      4.227254
  C      -7.354914     -3.432596      4.348133
  N      -7.232575     -2.975608      5.706170
  C      -6.745012     -1.701300      5.961131
  C      -6.628682     -0.721086      4.955413
  C      -6.115640      0.536681      5.276568
  C      -5.695513      0.849811      6.567881
  C      -5.805186     -0.130970      7.569005
  S      -5.279899      0.151936      9.240856
  C      -6.332903     -1.386546      7.272047
  C      -1.101277     -3.600554      6.749026
  C      -2.305894     -2.910856      6.103844
  C      -3.642188     -3.680028      6.049577
  C      -4.066694     -4.214218      7.432769
  N      -5.329213     -4.921476      7.278799
  C      -5.880788     -5.685820      8.295045
  C      -5.547200     -5.491256      9.649710
  C      -6.183520     -6.250031     10.632788
  C      -7.144099     -7.208555     10.312707
  C      -7.469514     -7.412252      8.961370
  S      -8.672400     -8.609218      8.441960
  C      -6.843631     -6.663229      7.964472
  H      -0.836903     -1.005524      0.387456
  H      -2.215187     -0.600557      1.434210
  H      -2.444851     -0.772689     -0.318134
  H      -1.620435     -3.046128      1.611547
  H      -1.859606     -3.236453     -0.130349
  H      -4.045106     -2.208668      1.749908
  H      -4.291434     -1.893179     -0.778052
  H      -4.301806     -3.645247     -0.937299
  H      -6.280479     -3.750953      0.375471
  H      -5.108565     -0.266361      0.212105
  H      -6.415321      1.573370      1.188297
  H      -8.668146      1.182598      2.160890
  H     -10.416866     -0.136493      3.004812
  H      -8.303957     -3.011671      1.173640
  H     -11.204317     -4.840933      4.137043
  H     -10.119551     -3.592697      4.778048
  H     -10.175810     -5.194862      5.544707
  H      -9.162968     -4.653837      2.671760
  H      -9.236687     -6.238195      3.453080
  H      -7.707781     -5.364022      5.255163
  H      -8.113988     -2.826903      3.827232
  H      -6.428745     -3.191801      3.714075
  H      -6.851924     -3.675211      6.352536
  H      -6.933922     -0.928176      3.930950
  H      -6.033494      1.288408      4.488543
  H      -5.288143      1.834983      6.797373
  H      -4.814894      1.406421      9.042482
  H      -6.417980     -2.148753      8.050356
  H      -0.820131     -4.526280      6.229847
  H      -1.289732     -3.852389      7.802769
  H      -0.227382     -2.932918      6.726910
  H      -2.501072     -1.967749      6.642672
  H      -2.063443     -2.625806      5.066857
  H      -4.400362     -2.928560      5.769186
  H      -3.294208     -4.878325      7.865277
  H      -4.181448     -3.359025      8.117856
  H      -5.371160     -5.344041      6.344483
  H      -4.804060     -4.744639      9.928210
  H      -5.921677     -6.089427     11.680656
  H      -7.631729     -7.789886     11.095766
  H      -8.960578     -9.078920      9.676919
  H      -7.097367     -6.824623      6.913618
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438439018689
  N      -3.921533     -4.256021      1.678968
  C      -3.449740     -5.453647      0.982482
  C      -3.076712     -6.508445      2.021646
  N      -4.125283     -6.586723      3.082307
  C      -5.296215     -7.412041      2.656018
  C      -6.554502     -7.012713      3.427136
  N      -6.631304     -5.559821      3.441344
  Mo     -4.893400     -4.615736      3.378831
  N      -3.770348     -4.707030      5.009431
  C      -2.891916     -5.884371      5.108360
  C      -3.561165     -7.050392      4.390400
  H      -2.704706     -6.189237      6.154671
  H      -1.897031     -5.685428      4.663006
  H      -4.409783     -7.402369      4.994238
  H      -2.869895     -7.898241      4.235835
  H      -7.421800     -7.485529      2.927850
  H      -6.532914     -7.431488      4.457720
  H      -5.449626     -7.206994      1.587511
  H      -5.074496     -8.488015      2.777611
  H      -2.549591     -5.260861      0.370434
  H      -4.209250     -5.861613      0.283048
  H      -2.146894     -6.200455      2.519382
  H      -2.918144     -7.503800      1.569266
  C      -1.911140     -1.180648      0.553237
  C      -2.201552     -2.668408      0.754313
  C      -3.686252     -2.968769      1.033107
  C      -4.541850     -2.820399     -0.245571
  N      -5.972453     -2.851191      0.005920
  C      -6.626195     -1.778819      0.595213
  C      -6.097933     -0.471139      0.617600
  C      -6.839925      0.569556      1.176329
  C      -8.103160      0.359979      1.727424
  C      -8.626579     -0.943179      1.720454
  S     -10.212915     -1.331720      2.414588
  C      -7.897355     -1.995317      1.166825
  C     -10.211067     -4.673285      4.578210
  C      -9.103098     -5.165109      3.649298
  C      -7.697442     -4.940467      4.227458
  C      -7.353967     -3.435799      4.348443
  N      -7.231454     -2.978944      5.706572
  C      -6.745233     -1.704045      5.961156
  C      -6.629375     -0.723942      4.955254
  C      -6.117919      0.534486      5.276298
  C      -5.698759      0.848387      6.567761
  C      -5.807659     -0.132319      7.569018
  S      -5.283450      0.151533      9.241084
  C      -6.333888     -1.388528      7.272132
  C      -1.099637     -3.603227      6.749458
  C      -2.303144     -2.913405      6.102302
  C      -3.639844     -3.681845      6.047899
  C      -4.064764     -4.215949      7.431041
  N      -5.327441     -4.922964      7.276913
  C      -5.881604     -5.684148      8.294270
  C      -5.549849     -5.485965      9.648942
  C      -6.188646     -6.241071     10.633210
  C      -7.149962     -7.199349     10.314256
  C      -7.473434     -7.406626      8.963013
  S      -8.676844     -8.603690      8.445236
  C      -6.844961     -6.661239      7.964899
  H      -0.838340     -1.002494      0.391528
  H      -2.219011     -0.599189      1.435835
  H      -2.445285     -0.771051     -0.317032
  H      -1.620886     -3.044985      1.612097
  H      -1.860381     -3.233882     -0.129882
  H      -4.046206     -2.208627      1.751362
  H      -4.292388     -1.891756     -0.777605
  H      -4.303303     -3.643516     -0.936859
  H      -6.280428     -3.749190      0.377832
  H      -5.108969     -0.264816      0.211785
  H      -6.415073      1.575506      1.188461
  H      -8.667094      1.185072      2.162650
  H     -10.414256     -0.134011      3.010241
  H      -8.302980     -3.009944      1.178331
  H     -11.203460     -4.847372      4.138651
  H     -10.120899     -3.595377      4.776105
  H     -10.173495     -5.195736      5.546536
  H      -9.162376     -4.656552      2.672523
  H      -9.235796     -6.241236      3.453298
  H      -7.706203     -5.367607      5.255151
  H      -8.113276     -2.829861      3.828169
  H      -6.428065     -3.194487      3.714021
  H      -6.848202     -3.678000      6.352209
  H      -6.933373     -0.931879      3.930598
  H      -6.036375      1.286133      4.488145
  H      -5.292923      1.834164      6.797369
  H      -4.818361      1.405946      9.042429
  H      -6.418501     -2.150564      8.050679
  H      -0.820436     -4.531295      6.233425
  H      -1.288336     -3.850983      7.804119
  H      -0.224419     -2.937409      6.724826
  H      -2.498060     -1.969513      6.639823
  H      -2.059581     -2.629798      5.065191
  H      -4.397697     -2.930121      5.767323
  H      -3.292351     -4.880082      7.863665
  H      -4.179443     -3.360754      8.116136
  H      -5.368130     -5.347747      6.343494
  H      -4.805989     -4.739705      9.926436
  H      -5.928255     -6.077811     11.681014
  H      -7.639630     -7.777673     11.098265
  H      -8.967247     -9.069852      9.681006
  H      -7.097282     -6.825601      6.914151
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438443283128
  N      -3.920894     -4.256013      1.678226
  C      -3.449491     -5.453293      0.980877
  C      -3.075135     -6.508399      2.019221
  N      -4.122987     -6.588019      3.080445
  C      -5.293733     -7.413898      2.654666
  C      -6.552054     -7.015365      3.426243
  N      -6.629954     -5.562596      3.440581
  Mo     -4.892461     -4.617752      3.378291
  N      -3.768286     -4.708864      5.008336
  C      -2.889058     -5.885544      5.106363
  C      -3.557810     -7.051724      4.388039
  H      -2.701344     -6.190752      6.152496
  H      -1.894394     -5.685734      4.660801
  H      -4.405928     -7.404453      4.992158
  H      -2.866117     -7.899106      4.232843
  H      -7.419175     -7.488785      2.927185
  H      -6.529791     -7.434259      4.456791
  H      -5.447649     -7.209205      1.586171
  H      -5.071374     -8.489723      2.776461
  H      -2.550109     -5.260134      0.367800
  H      -4.209642     -5.861387      0.282179
  H      -2.145253     -6.200019      2.516630
  H      -2.915987     -7.503328      1.566094
  C      -1.914674     -1.178770      0.550534
  C      -2.203110     -2.666737      0.752390
  C      -3.687255     -2.968448      1.032637
  C      -4.544176     -2.820593     -0.244946
  N      -5.974667     -2.850574      0.008367
  C      -6.627035     -1.777122      0.597562
  C      -6.098276     -0.469592      0.618040
  C      -6.838915      0.571910      1.177022
  C      -8.101345      0.363282      1.730329
  C      -8.625501     -0.939537      1.724624
  S     -10.210423     -1.327058      2.422229
  C      -7.897770     -1.992458      1.170542
  C     -10.209839     -4.675280      4.576519
  C      -9.101718     -5.167310      3.647954
  C      -7.696201     -4.943253      4.226628
  C      -7.352039     -3.438769      4.348162
  N      -7.229624     -2.982656      5.706558
  C      -6.744752     -1.707326      5.961622
  C      -6.628453     -0.726906      4.956127
  C      -6.118557      0.531892      5.278086
  C      -5.701201      0.845834      6.570129
  C      -5.810294     -0.135221      7.570993
  S      -5.288692      0.148817      9.243872
  C      -6.335067     -1.391829      7.273175
  C      -1.098862     -3.604942      6.751675
  C      -2.300959     -2.915454      6.101486
  C      -3.638019     -3.683256      6.046444
  C      -4.063900     -4.216765      7.429616
  N      -5.326226     -4.924385      7.275055
  C      -5.882858     -5.682223      8.293724
  C      -5.553899     -5.479612      9.648576
  C      -6.195025     -6.231263     10.633931
  C      -7.156062     -7.190302     10.315883
  C      -7.476703     -7.401966      8.964680
  S      -8.679684     -8.599805      8.448056
  C      -6.845698     -6.660006      7.965475
  H      -0.841736     -0.999009      0.391579
  H      -2.225969     -0.597047      1.431765
  H      -2.447350     -0.771222     -0.321580
  H      -1.621197     -3.042987      1.609455
  H      -1.862583     -3.232034     -0.132186
  H      -4.047403     -2.208883      1.751462
  H      -4.295401     -1.893332     -0.779702
  H      -4.307704     -3.645084     -0.935463
  H      -6.282100     -3.747803      0.382701
  H      -5.109875     -0.263948      0.210526
  H      -6.413685      1.577712      1.187690
  H      -8.664109      1.188920      2.166023
  H     -10.410623     -0.128742      3.016931
  H      -8.304222     -3.006682      1.182569
  H     -11.202043     -4.850909      4.137090
  H     -10.120774     -3.597005      4.772961
  H     -10.171947     -5.196222      5.545649
  H      -9.160364     -4.658364      2.671358
  H      -9.234619     -6.243352      3.451625
  H      -7.705257     -5.370592      5.254179
  H      -8.110963     -2.831855      3.828430
  H      -6.426187     -3.197321      3.713380
  H      -6.844056     -3.681496      6.351253
  H      -6.930876     -0.935107      3.931072
  H      -6.036827      1.283827      4.490225
  H      -5.296906      1.832048      6.800590
  H      -4.822419      1.402873      9.045745
  H      -6.419984     -2.154041      8.051514
  H      -0.821220     -4.535591      6.239481
  H      -1.288331     -3.848069      7.807265
  H      -0.222357     -2.940906      6.724637
  H      -2.496020     -1.970543      6.637111
  H      -2.055677     -2.633762      5.064258
  H      -4.395402     -2.931365      5.764970
  H      -3.291350     -4.880241      7.862999
  H      -4.179408     -3.361310      8.114206
  H      -5.364248     -5.352161      6.342924
  H      -4.810225     -4.732928      9.925354
  H      -5.936862     -6.064724     11.681751
  H      -7.647784     -7.765578     11.100853
  H      -8.971580     -9.063383      9.684446
  H      -7.096010     -6.827933      6.914805
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438448613727
  N      -3.920309     -4.255475      1.677324
  C      -3.449246     -5.452255      0.978696
  C      -3.073642     -6.507969      2.015942
  N      -4.120926     -6.589223      3.077500
  C      -5.291622     -7.415191      2.651803
  C      -6.549834     -7.017619      3.424120
  N      -6.628616     -5.564977      3.438869
  Mo     -4.891468     -4.619729      3.377301
  N      -3.766580     -4.711547      5.006958
  C      -2.886634     -5.887650      5.103690
  C      -3.554876     -7.053643      4.384440
  H      -2.698781     -6.193765      6.149572
  H      -1.892013     -5.687065      4.658305
  H      -4.402477     -7.407520      4.988605
  H      -2.862631     -7.900407      4.228310
  H      -7.416900     -7.491503      2.925354
  H      -6.526718     -7.436997      4.454466
  H      -5.446150     -7.210161      1.583463
  H      -5.068846     -8.491003      2.773089
  H      -2.550563     -5.258578      0.364707
  H      -4.209971     -5.860305      0.280600
  H      -2.143834     -6.199257      2.513309
  H      -2.913830     -7.502355      1.561843
  C      -1.917487     -1.176252      0.549192
  C      -2.204030     -2.664510      0.751246
  C      -3.687698     -2.967589      1.032424
  C      -4.545771     -2.820025     -0.244292
  N      -5.975902     -2.850048      0.011084
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  C      -6.098336     -0.468369      0.619176
  C      -6.837943      0.573723      1.178358
  C      -8.099953      0.365798      1.733013
  C      -8.624843     -0.936685      1.727774
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  C      -7.898242     -1.990132      1.173083
  C     -10.207182     -4.678802      4.579424
  C      -9.100301     -5.170034      3.648983
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  C      -7.349655     -3.441561      4.347693
  N      -7.227029     -2.985999      5.706112
  C      -6.744357     -1.709970      5.961696
  C      -6.628141     -0.729063      4.956713
  C      -6.120452      0.530293      5.279870
  C      -5.705233      0.844380      6.572570
  C      -5.814321     -0.137119      7.572998
  S      -5.296008      0.147358      9.246835
  C      -6.336892     -1.394371      7.274009
  C      -1.097414     -3.609864      6.753433
  C      -2.297510     -2.919640      6.100276
  C      -3.635655     -3.685586      6.044661
  C      -4.062862     -4.218130      7.427843
  N      -5.325177     -4.925650      7.272626
  C      -5.884306     -5.679729      8.292749
  C      -5.558897     -5.471476      9.647700
  C      -6.202589     -6.218995     10.634481
  C      -7.162949     -7.179245     10.317779
  C      -7.480167     -7.396526      8.966736
  S      -8.682450     -8.595620      8.451760
  C      -6.846268     -6.658771      7.966115
  H      -0.844375     -0.995081      0.393030
  H      -2.232009     -0.594532      1.429278
  H      -2.448541     -0.770267     -0.324622
  H      -1.621365     -3.040656      1.607842
  H      -1.863587     -3.229328     -0.133687
  H      -4.048080     -2.208651      1.751853
  H      -4.298191     -1.893876     -0.781529
  H      -4.310665     -3.645567     -0.934203
  H      -6.282558     -3.746445      0.388110
  H      -5.110337     -0.262939      0.210485
  H      -6.412316      1.579353      1.187972
  H      -8.661665      1.191697      2.169558
  H     -10.410045     -0.123763      3.018435
  H      -8.305631     -3.003987      1.184466
  H     -11.199944     -4.855163      4.141521
  H     -10.118753     -3.600460      4.775789
  H     -10.167259     -5.199650      5.548494
  H      -9.159991     -4.660603      2.672721
  H      -9.233090     -6.246065      3.452544
  H      -7.701960     -5.373277      5.253585
  H      -8.108520     -2.834043      3.828499
  H      -6.424275     -3.199969      3.711872
  H      -6.839239     -3.684563      6.349990
  H      -6.929018     -0.937489      3.931241
  H      -6.038678      1.282616      4.492379
  H      -5.302888      1.831182      6.803916
  H      -4.829535      1.401461      9.049441
  H      -6.422056     -2.156873      8.052042
  H      -0.821900     -4.543030      6.244680
  H      -1.287902     -3.848756      7.809794
  H      -0.219182     -2.948195      6.724403
  H      -2.491818     -1.973494      6.633939
  H      -2.050287     -2.640194      5.062898
  H      -4.391862     -2.932896      5.762179
  H      -3.290751     -4.881560      7.862097
  H      -4.178831     -3.362299      8.111807
  H      -5.360329     -5.356903      6.341967
  H      -4.815876     -4.723810      9.923540
  H      -5.947151     -6.048194     11.682260
  H      -7.656948     -7.750886     11.103985
  H      -8.975320     -9.056377      9.688983
  H      -7.094037     -6.831040      6.915540
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438454274617
  N      -3.919429     -4.254960      1.676469
  C      -3.448211     -5.451243      0.976759
  C      -3.071870     -6.507555      2.013113
  N      -4.119154     -6.590348      3.074476
  C      -5.289835     -7.416054      2.648239
  C      -6.548120     -7.019213      3.420948
  N      -6.627364     -5.566664      3.435958
  Mo     -4.890437     -4.621431      3.375825
  N      -3.765914     -4.714376      5.005822
  C      -2.885385     -5.890012      5.101579
  C      -3.552914     -7.055723      4.380998
  H      -2.698064     -6.197244      6.147284
  H      -1.890525     -5.688839      4.657001
  H      -4.400230     -7.410909      4.984766
  H      -2.859950     -7.901779      4.224157
  H      -7.415063     -7.493448      2.922251
  H      -6.524555     -7.439071      4.451092
  H      -5.444590     -7.210271      1.580078
  H      -5.066993     -8.491962      2.768658
  H      -2.549859     -5.256994      0.362418
  H      -4.209068     -5.859211      0.278809
  H      -2.142416     -6.198484      2.510926
  H      -2.911192     -7.501426      1.558187
  C      -1.919626     -1.174295      0.546019
  C      -2.204517     -2.662725      0.749173
  C      -3.687725     -2.966786      1.031851
  C      -4.547532     -2.819889     -0.243766
  N      -5.977044     -2.849878      0.014280
  C      -6.628430     -1.774789      0.601582
  C      -6.099010     -0.467582      0.620732
  C      -6.838106      0.574847      1.179933
  C      -8.099928      0.367323      1.735312
  C      -8.625410     -0.934892      1.730039
  S     -10.208580     -1.322023      2.430885
  C      -7.899522     -1.988499      1.174526
  C     -10.204009     -4.680361      4.581681
  C      -9.098802     -5.171328      3.649095
  C      -7.691929     -4.947489      4.224446
  C      -7.346615     -3.443428      4.346465
  N      -7.223864     -2.988797      5.704944
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  C      -6.626771     -0.730391      4.957967
  C      -6.121149      0.529264      5.283149
  C      -5.708328      0.842748      6.576749
  C      -5.817876     -0.139707      7.576218
  S      -5.303264      0.144269      9.251267
  C      -6.338330     -1.397357      7.275243
  C      -1.096531     -3.614459      6.755338
  C      -2.294704     -2.923980      6.098859
  C      -3.634059     -3.687969      6.043065
  C      -4.062522     -4.219012      7.426476
  N      -5.324841     -4.926498      7.270844
  C      -5.885811     -5.676960      8.292641
  C      -5.564626     -5.462350      9.647615
  C      -6.210335     -6.206172     10.635856
  C      -7.168900     -7.168705     10.320656
  C      -7.482052     -7.392336      8.969781
  S      -8.682409     -8.593873      8.456269
  C      -6.845705     -6.658506      7.967809
  H      -0.846435     -0.992091      0.391586
  H      -2.236362     -0.592025      1.424943
  H      -2.449688     -0.770049     -0.329175
  H      -1.620958     -3.038154      1.605491
  H      -1.864294     -3.227656     -0.135771
  H      -4.047762     -2.208132      1.751751
  H      -4.301323     -1.894947     -0.783757
  H      -4.313597     -3.646839     -0.932495
  H      -6.282980     -3.745423      0.393987
  H      -5.111249     -0.261995      0.211477
  H      -6.412132      1.580329      1.188959
  H      -8.660700      1.193215      2.173092
  H     -10.411124     -0.120974      3.019051
  H      -8.307777     -3.002037      1.184565
  H     -11.197589     -4.854864      4.144886
  H     -10.114247     -3.602441      4.779814
  H     -10.163005     -5.202968      5.549771
  H      -9.159483     -4.661647      2.673028
  H      -9.231953     -6.247337      3.452789
  H      -7.698569     -5.375057      5.251914
  H      -8.105068     -2.835119      3.827523
  H      -6.421557     -3.201923      3.709655
  H      -6.835012     -3.687526      6.348131
  H      -6.926181     -0.938315      3.931954
  H      -6.038896      1.282366      4.496438
  H      -5.307574      1.829875      6.809464
  H      -4.837324      1.398824      9.055491
  H      -6.424107     -2.160612      8.052460
  H      -0.822465     -4.549855      6.249929
  H      -1.288285     -3.849496      7.812324
  H      -0.216946     -2.954662      6.724798
  H      -2.488235     -1.976304      6.630041
  H      -2.045574     -2.647309      5.061186
  H      -4.388995     -2.934401      5.759508
  H      -3.290970     -4.882307      7.861920
  H      -4.179044     -3.362494      8.109381
  H      -5.356654     -5.361744      6.341925
  H      -4.823297     -4.712672      9.922516
  H      -5.958093     -6.030494     11.683595
  H      -7.664734     -7.737057     11.108107
  H      -8.975987     -9.052053      9.694296
  H      -7.090292     -6.835725      6.917305
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438460818692
  N      -3.918410     -4.253710      1.675800
  C      -3.446603     -5.449213      0.974731
  C      -3.070200     -6.506570      2.009944
  N      -4.118000     -6.590991      3.070627
  C      -5.288637     -7.415922      2.642804
  C      -6.547128     -7.019925      3.415705
  N      -6.626404     -5.567416      3.431565
  Mo     -4.889560     -4.622526      3.373987
  N      -3.766238     -4.717782      5.004691
  C      -2.885374     -5.893228      5.099308
  C      -3.552233     -7.058150      4.376724
  H      -2.698931     -6.202086      6.144749
  H      -1.890134     -5.691460      4.655905
  H      -4.399572     -7.414766      4.979579
  H      -2.858631     -7.903533      4.219009
  H      -7.413944     -7.494095      2.916697
  H      -6.523512     -7.440585      4.445523
  H      -5.443141     -7.208419      1.574933
  H      -5.066078     -8.492083      2.761498
  H      -2.548193     -5.254091      0.360744
  H      -4.207232     -5.856606      0.276262
  H      -2.141238     -6.197534      2.508686
  H      -2.908771     -7.499836      1.553967
  C      -1.919871     -1.172087      0.544428
  C      -2.203924     -2.660655      0.748114
  C      -3.686837     -2.965126      1.031738
  C      -4.548090     -2.818658     -0.243056
  N      -5.976990     -2.849540      0.017151
  C      -6.629130     -1.774455      0.603297
  C      -6.100106     -0.467171      0.623012
  C      -6.839734      0.574890      1.182253
  C      -8.101659      0.366844      1.737265
  C      -8.626919     -0.935472      1.731416
  S     -10.210064     -1.323733      2.431563
  C      -7.900601     -1.988571      1.175351
  C     -10.200149     -4.682010      4.586405
  C      -9.097360     -5.172467      3.650644
  C      -7.689162     -4.948642      4.222742
  C      -7.343624     -3.444630      4.345086
  N      -7.220450     -2.990760      5.703475
  C      -6.742066     -1.713736      5.961691
  C      -6.626163     -0.730813      4.958720
  C      -6.122735      0.529281      5.285631
  C      -5.711733      0.842302      6.579913
  C      -5.821009     -0.141129      7.578506
  S      -5.309048      0.142429      9.254413
  C      -6.339165     -1.399295      7.275841
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  C      -2.291540     -2.929957      6.097138
  C      -3.632536     -3.691249      6.041617
  C      -4.062144     -4.220710      7.425241
  N      -5.325043     -4.927259      7.269339
  C      -5.887623     -5.674051      8.292957
  C      -5.570978     -5.452257      9.647726
  C      -6.218514     -6.192106     10.637756
  C      -7.174861     -7.157389     10.324649
  C      -7.483630     -7.388213      8.974032
  S      -8.681391     -8.593227      8.462623
  C      -6.844972     -6.658704      7.970440
  H      -0.846843     -0.989558      0.389236
  H      -2.236182     -0.589641      1.423379
  H      -2.450622     -0.768262     -0.330532
  H      -1.619867     -3.035456      1.604393
  H      -1.863639     -3.225609     -0.136768
  H      -4.046288     -2.206664      1.752084
  H      -4.303492     -1.894155     -0.784579
  H      -4.314268     -3.646300     -0.931028
  H      -6.281847     -3.744698      0.398708
  H      -5.112321     -0.260805      0.214144
  H      -6.413905      1.580427      1.191545
  H      -8.662442      1.192296      2.175875
  H     -10.414059     -0.122425      3.018746
  H      -8.308766     -3.002241      1.184130
  H     -11.194967     -4.853665      4.151352
  H     -10.108216     -3.604780      4.787268
  H     -10.157593     -5.207444      5.552896
  H      -9.160272     -4.662780      2.674713
  H      -9.230827     -6.248511      3.454719
  H      -7.693400     -5.376718      5.250065
  H      -8.102198     -2.836226      3.826377
  H      -6.419174     -3.202755      3.707094
  H      -6.831200     -3.689707      6.346262
  H      -6.924512     -0.938245      3.932278
  H      -6.040600      1.283181      4.499666
  H      -5.312472      1.829783      6.813681
  H      -4.845461      1.398089      9.060177
  H      -6.425052     -2.163351      8.052258
  H      -0.822617     -4.558367      6.253085
  H      -1.288501     -3.853909      7.813562
  H      -0.214512     -2.963301      6.725167
  H      -2.483578     -1.980739      6.626089
  H      -2.040832     -2.655986      5.059126
  H      -4.385922     -2.936346      5.757526
  H      -3.291688     -4.884531      7.861801
  H      -4.178534     -3.363426      8.107110
  H      -5.353998     -5.366587      6.342219
  H      -4.831696     -4.700059      9.921263
  H      -5.969619     -6.010834     11.685345
  H      -7.672309     -7.722392     11.113493
  H      -8.976170     -9.047685      9.701747
  H      -7.085960     -6.841565      6.920046
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438466124897
  N      -3.916987     -4.252284      1.675438
  C      -3.444091     -5.446941      0.973262
  C      -3.068537     -6.505485      2.007493
  N      -4.117415     -6.591231      3.067033
  C      -5.287868     -7.415178      2.636793
  C      -6.546868     -7.019888      3.409280
  N      -6.625839     -5.567368      3.426220
  Mo     -4.888916     -4.622978      3.372089
  N      -3.767591     -4.720871      5.003979
  C      -2.886729     -5.896452      5.097834
  C      -3.552919     -7.060383      4.372966
  H      -2.701450     -6.206899      6.143048
  H      -1.891008     -5.694152      4.655832
  H      -4.400736     -7.418116      4.974462
  H      -2.858909     -7.905329      4.214659
  H      -7.413435     -7.493658      2.909463
  H      -6.523875     -7.441289      4.438818
  H      -5.441415     -7.205575      1.569188
  H      -5.065824     -8.491644      2.753555
  H      -2.545107     -5.250862      0.360465
  H      -4.204007     -5.853427      0.273536
  H      -2.140146     -6.196873      2.507547
  H      -2.906536     -7.498201      1.550535
  C      -1.919170     -1.170163      0.542747
  C      -2.202893     -2.658800      0.746881
  C      -3.685516     -2.963294      1.031610
  C      -4.548203     -2.817390     -0.242395
  N      -5.976639     -2.849179      0.019425
  C      -6.629853     -1.774526      0.604779
  C      -6.101582     -0.466996      0.625105
  C      -6.842414      0.574410      1.184110
  C      -8.104525      0.365430      1.738257
  C      -8.628937     -0.937278      1.732107
  S     -10.212418     -1.326905      2.430960
  C      -7.901502     -1.989636      1.176108
  C     -10.196640     -4.682168      4.590196
  C      -9.096115     -5.172726      3.651782
  C      -7.686537     -4.949246      4.220597
  C      -7.340869     -3.445164      4.343533
  N      -7.217481     -2.992010      5.701905
  C      -6.740690     -1.714738      5.961428
  C      -6.625406     -0.730837      4.959302
  C      -6.123641      0.529578      5.287605
  C      -5.713806      0.842045      6.582390
  C      -5.822608     -0.142335      7.580139
  S      -5.312037      0.140517      9.256576
  C      -6.339038     -1.400842      7.276091
  C      -1.094796     -3.627365      6.757045
  C      -2.289496     -2.935415      6.095697
  C      -3.631881     -3.694454      6.040731
  C      -4.062252     -4.222607      7.424562
  N      -5.325918     -4.928112      7.268793
  C      -5.889536     -5.671763      8.294235
  C      -5.577021     -5.443069      9.648647
  C      -6.225636     -6.179606     10.640468
  C      -7.179399     -7.148009     10.329597
  C      -7.484057     -7.385702      8.979245
  S      -8.678457     -8.595046      8.470033
  C      -6.843880     -6.659864      7.974119
  H      -0.846656     -0.987760      0.383884
  H      -2.232289     -0.587803      1.422890
  H      -2.452767     -0.765822     -0.330249
  H      -1.618122     -3.032849      1.603025
  H      -1.862808     -3.223861     -0.137974
  H      -4.044105     -2.204871      1.752336
  H      -4.305082     -1.892855     -0.784572
  H      -4.314206     -3.645468     -0.929754
  H      -6.280516     -3.744435      0.401592
  H      -5.113578     -0.259854      0.217176
  H      -6.417093      1.580165      1.194006
  H      -8.666087      1.190398      2.176799
  H     -10.416592     -0.126523      3.020102
  H      -8.308734     -3.003755      1.184701
  H     -11.192578     -4.850287      4.156388
  H     -10.101820     -3.605725      4.793893
  H     -10.153522     -5.210591      5.555062
  H      -9.161260     -4.663344      2.675817
  H      -9.230215     -6.248792      3.456327
  H      -7.688268     -5.378302      5.247579
  H      -8.099626     -2.836957      3.824861
  H      -6.416798     -3.202610      3.704923
  H      -6.828783     -3.691348      6.344617
  H      -6.922965     -0.937678      3.932501
  H      -6.041825      1.284250      4.502344
  H      -5.315544      1.829721      6.817034
  H      -4.851189      1.397391      9.063746
  H      -6.424872     -2.165669      8.051756
  H      -0.822393     -4.565153      6.255189
  H      -1.289420     -3.858617      7.814331
  H      -0.213347     -2.970086      6.726268
  H      -2.480249     -1.984833      6.622664
  H      -2.037656     -2.663788      5.057343
  H      -4.384046     -2.938323      5.756675
  H      -3.292887     -4.887000      7.862125
  H      -4.178219     -3.364582      8.105501
  H      -5.352631     -5.371255      6.343375
  H      -4.839959     -4.688143      9.920666
  H      -5.979766     -5.992916     11.687832
  H      -7.677822     -7.710362     11.119707
  H      -8.974982     -9.045284      9.710280
  H      -7.081424     -6.848265      6.923883
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438470963695
  N      -3.915156     -4.250588      1.675330
  C      -3.440933     -5.444343      0.972257
  C      -3.066949     -6.504224      2.005559
  N      -4.117178     -6.591009      3.063713
  C      -5.287300     -7.413923      2.630591
  C      -6.547013     -7.019394      3.402259
  N      -6.625700     -5.566844      3.420634
  Mo     -4.888543     -4.622840      3.370398
  N      -3.769261     -4.723484      5.003455
  C      -2.888704     -5.899447      5.096774
  C      -3.554419     -7.062197      4.369625
  H      -2.704548     -6.211256      6.141788
  H      -1.892530     -5.696660      4.656054
  H      -4.403066     -7.420514      4.969603
  H      -2.860420     -7.907079      4.210945
  H      -7.413215     -7.492525      2.901228
  H      -6.525048     -7.441560      4.431525
  H      -5.439447     -7.202103      1.563215
  H      -5.065760     -8.490677      2.745450
  H      -2.540999     -5.247303      0.361235
  H      -4.199804     -5.849663      0.270722
  H      -2.139057     -6.196508      2.507091
  H      -2.904674     -7.496425      1.547592
  C      -1.918268     -1.167716      0.542476
  C      -2.201758     -2.656506      0.746107
  C      -3.684068     -2.961207      1.031627
  C      -4.547649     -2.815899     -0.241875
  N      -5.975947     -2.848825      0.020523
  C      -6.630174     -1.775010      0.606025
  C      -6.102851     -0.467105      0.626856
  C      -6.845005      0.573488      1.185773
  C      -8.107176      0.363329      1.739145
  C      -8.630342     -0.939946      1.732929
  S     -10.214204     -1.330771      2.430668
  C      -7.901610     -1.991521      1.177309
  C     -10.193893     -4.682523      4.593842
  C      -9.095297     -5.173166      3.653200
  C      -7.684328     -4.949883      4.218643
  C      -7.339035     -3.445593      4.342214
  N      -7.215625     -2.992909      5.700634
  C      -6.739755     -1.715559      5.960947
  C      -6.625152     -0.731095      4.959212
  C      -6.124393      0.529591      5.288055
  C      -5.714914      0.841834      6.583031
  C      -5.823019     -0.143080      7.580323
  S      -5.312527      0.139359      9.256871
  C      -6.338442     -1.401837      7.275714
  C      -1.094596     -3.633036      6.757255
  C      -2.288166     -2.940293      6.094654
  C      -3.631701     -3.697396      6.040179
  C      -4.062586     -4.224730      7.424069
  N      -5.327059     -4.929159      7.268588
  C      -5.891527     -5.670071      8.295709
  C      -5.582088     -5.435273      9.649661
  C      -6.231326     -6.168793     10.643318
  C      -7.183018     -7.139901     10.334823
  C      -7.484536     -7.383617      8.984815
  S      -8.675876     -8.597162      8.478224
  C      -6.843410     -6.661025      7.978076
  H      -0.846547     -0.985450      0.378203
  H      -2.226557     -0.586253      1.424911
  H      -2.456162     -0.761841     -0.327193
  H      -1.616176     -3.030256      1.601840
  H      -1.861939     -3.221157     -0.139083
  H      -4.042190     -2.202953      1.752693
  H      -4.305621     -1.890899     -0.783761
  H      -4.313128     -3.643935     -0.929079
  H      -6.278946     -3.744697      0.401958
  H      -5.114612     -0.259368      0.219848
  H      -6.420462      1.579577      1.196382
  H      -8.669985      1.187844      2.176948
  H     -10.417787     -0.131800      3.022993
  H      -8.307395     -3.006250      1.186722
  H     -11.190694     -4.848237      4.161134
  H     -10.096946     -3.606623      4.799337
  H     -10.150378     -5.212887      5.557633
  H      -9.162900     -4.664080      2.677228
  H      -9.229878     -6.249243      3.458039
  H      -7.683217     -5.380278      5.245115
  H      -8.098326     -2.837970      3.823658
  H      -6.415282     -3.201818      3.703471
  H      -6.827644     -3.692533      6.343471
  H      -6.922235     -0.937663      3.932214
  H      -6.043179      1.284723      4.503182
  H      -5.317286      1.829667      6.818091
  H      -4.853761      1.397091      9.064739
  H      -6.423990     -2.167055      8.051031
  H      -0.822292     -4.571050      6.255755
  H      -1.290518     -3.864111      7.814339
  H      -0.212764     -2.976237      6.727378
  H      -2.477671     -1.988788      6.620417
  H      -2.035647     -2.670179      5.056072
  H      -4.382930     -2.940153      5.756620
  H      -3.294160     -4.889683      7.862377
  H      -4.177913     -3.366163      8.104403
  H      -5.352515     -5.375307      6.344547
  H      -4.846637     -4.678165      9.919970
  H      -5.987685     -5.977297     11.690350
  H      -7.682033     -7.699970     11.126158
  H      -8.974336     -9.042774      9.719668
  H      -7.078390     -6.854396      6.928118
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438475101001
  N      -3.912853     -4.249309      1.675239
  C      -3.437374     -5.442434      0.971865
  C      -3.065486     -6.503395      2.004689
  N      -4.117192     -6.590641      3.061347
  C      -5.286920     -7.412671      2.625487
  C      -6.547470     -7.018635      3.395922
  N      -6.625967     -5.566044      3.415456
  Mo     -4.888376     -4.622375      3.368932
  N      -3.771051     -4.725042      5.003181
  C      -2.891078     -5.901555      5.096538
  C      -3.556479     -7.063299      4.367552
  H      -2.708051     -6.214140      6.141502
  H      -1.894447     -5.698566      4.656945
  H      -4.406197     -7.421519      4.966092
  H      -2.862857     -7.908513      4.209034
  H      -7.413217     -7.491137      2.893537
  H      -6.526794     -7.441268      4.425046
  H      -5.437415     -7.199186      1.558205
  H      -5.065835     -8.489634      2.739091
  H      -2.536223     -5.244786      0.362886
  H      -4.194980     -5.846705      0.268320
  H      -2.138014     -6.196768      2.507679
  H      -2.903160     -7.495257      1.546010
  C      -1.918201     -1.165319      0.541948
  C      -2.201042     -2.654384      0.744498
  C      -3.682911     -2.959794      1.031079
  C      -4.547180     -2.815455     -0.242052
  N      -5.975539     -2.848920      0.020458
  C      -6.630056     -1.775695      0.606640
  C      -6.103213     -0.467549      0.627437
  C      -6.846028      0.572671      1.186240
  C      -8.108133      0.361942      1.739370
  C      -8.630473     -0.941715      1.733540
  S     -10.214468     -1.332787      2.431180
  C      -7.901105     -1.993007      1.178436
  C     -10.192105     -4.682370      4.596334
  C      -9.095007     -5.173275      3.654107
  C      -7.682885     -4.950315      4.216732
  C      -7.337886     -3.445895      4.341104
  N      -7.215074     -2.993660      5.699773
  C      -6.739353     -1.716484      5.960790
  C      -6.624679     -0.731659      4.959340
  C      -6.124181      0.529036      5.288520
  C      -5.714967      0.840985      6.583687
  C      -5.823019     -0.144255      7.580617
  S      -5.312553      0.137625      9.257309
  C      -6.338226     -1.403000      7.275621
  C      -1.095287     -3.636169      6.757413
  C      -2.288296     -2.943077      6.094120
  C      -3.632404     -3.699216      6.039863
  C      -4.063575     -4.226173      7.423749
  N      -5.328422     -4.930316      7.268736
  C      -5.893223     -5.669247      8.297277
  C      -5.585695     -5.429664      9.650810
  C      -6.234803     -6.161112     10.646070
  C      -7.184681     -7.134673     10.339641
  C      -7.484157     -7.383041      8.990002
  S      -8.672623     -8.600422      8.485806
  C      -6.842969     -6.662567      7.981843
  H      -0.847388     -0.982801      0.372129
  H      -2.221676     -0.585309      1.427001
  H      -2.460721     -0.757721     -0.324066
  H      -1.614238     -3.028239      1.599346
  H      -1.861814     -3.218176     -0.141455
  H      -4.040982     -2.201711      1.752316
  H      -4.305728     -1.890137     -0.783654
  H      -4.312529     -3.643561     -0.929119
  H      -6.278258     -3.745498      0.400418
  H      -5.114830     -0.259893      0.220814
  H      -6.422001      1.578989      1.197143
  H      -8.671846      1.186374      2.176160
  H     -10.416811     -0.134922      3.026202
  H      -8.305834     -3.008117      1.189207
  H     -11.189448     -4.846907      4.164424
  H     -10.093901     -3.606706      4.802420
  H     -10.148428     -5.213421      5.559755
  H      -9.164689     -4.664349      2.678184
  H      -9.230084     -6.249319      3.459019
  H      -7.679263     -5.382201      5.242607
  H      -8.097464     -2.838645      3.822557
  H      -6.414039     -3.200839      3.703004
  H      -6.827933     -3.693576      6.342806
  H      -6.921249     -0.937951      3.932145
  H      -6.043121      1.284452      4.503912
  H      -5.317586      1.828813      6.819193
  H      -4.853960      1.395484      9.065641
  H      -6.423854     -2.168383      8.050769
  H      -0.822597     -4.574046      6.255869
  H      -1.292185     -3.867559      7.814247
  H      -0.213442     -2.979346      6.728548
  H      -2.477171     -1.991103      6.619263
  H      -2.035428     -2.673702      5.055431
  H      -4.383185     -2.941349      5.756780
  H      -3.295527     -4.891134      7.862670
  H      -4.178626     -3.367252      8.103677
  H      -5.353254     -5.378689      6.345741
  H      -4.851504     -4.670808      9.919594
  H      -5.992577     -5.965863     11.692742
  H      -7.683713     -7.693220     11.132022
  H      -8.972558     -9.042160      9.728264
  H      -7.076462     -6.859852      6.932236
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438478941218
  N      -3.910114     -4.248282      1.675017
  C      -3.433513     -5.440872      0.971587
  C      -3.064134     -6.502886      2.004102
  N      -4.117424     -6.590277      3.059106
  C      -5.286757     -7.411443      2.620624
  C      -6.548200     -7.017859      3.389670
  N      -6.626763     -5.565238      3.410214
  Mo     -4.888542     -4.621868      3.367318
  N      -3.772901     -4.726157      5.002605
  C      -2.893686     -5.903262      5.096298
  C      -3.558951     -7.064070      4.365785
  H      -2.711839     -6.216275      6.141321
  H      -1.896565     -5.700348      4.657751
  H      -4.409863     -7.421734      4.962992
  H      -2.865977     -7.909905      4.207782
  H      -7.413401     -7.489862      2.885888
  H      -6.528826     -7.440892      4.418678
  H      -5.435548     -7.196608      1.553370
  H      -5.066086     -8.488578      2.733330
  H      -2.530932     -5.242838      0.364856
  H      -4.189662     -5.844146      0.265843
  H      -2.137048     -6.197580      2.508631
  H      -2.901908     -7.494463      1.544766
  C      -1.918694     -1.162400      0.542648
  C      -2.200442     -2.651940      0.742992
  C      -3.681865     -2.958706      1.030333
  C      -4.546276     -2.815368     -0.242758
  N      -5.974858     -2.849225      0.019253
  C      -6.629253     -1.776586      0.606699
  C      -6.102542     -0.468323      0.627724
  C      -6.845367      0.571636      1.186956
  C      -8.107313      0.360573      1.740254
  C      -8.629307     -0.943238      1.734288
  S     -10.213103     -1.334277      2.432545
  C      -7.899929     -1.994392      1.179093
  C     -10.190984     -4.682866      4.598959
  C      -9.095391     -5.173704      3.654987
  C      -7.682131     -4.950890      4.214710
  C      -7.337485     -3.446434      4.339959
  N      -7.215699     -2.994730      5.699018
  C      -6.739658     -1.717875      5.960761
  C      -6.624072     -0.732808      4.959615
  C      -6.123254      0.527631      5.289222
  C      -5.714533      0.839117      6.584692
  C      -5.823420     -0.146313      7.581277
  S      -5.313610      0.134823      9.258341
  C      -6.339006     -1.404803      7.275800
  C      -1.096529     -3.638246      6.756615
  C      -2.289216     -2.944765      6.093119
  C      -3.633676     -3.700291      6.039038
  C      -4.064989     -4.226762      7.422985
  N      -5.329749     -4.931300      7.268591
  C      -5.894660     -5.668281      8.298583
  C      -5.588244     -5.424258      9.651662
  C      -6.236830     -6.153685     10.648693
  C      -7.185234     -7.129502     10.344540
  C      -7.483530     -7.382164      8.995453
  S      -8.669554     -8.603039      8.494088
  C      -6.842723     -6.663616      7.985611
  H      -0.848697     -0.979130      0.368543
  H      -2.218544     -0.584550      1.430343
  H      -2.465124     -0.752889     -0.320027
  H      -1.612409     -3.026673      1.596599
  H      -1.861787     -3.214137     -0.144202
  H      -4.040583     -2.200983      1.751624
  H      -4.304841     -1.889832     -0.783997
  H      -4.311461     -3.643376     -0.929861
  H      -6.277770     -3.746573      0.397149
  H      -5.114143     -0.260951      0.221047
  H      -6.421597      1.578066      1.198230
  H      -8.671395      1.184924      2.176700
  H     -10.414650     -0.136922      3.028820
  H      -8.304208     -3.009617      1.190580
  H     -11.188808     -4.847509      4.168160
  H     -10.092522     -3.607169      4.804721
  H     -10.146517     -5.213632      5.562486
  H      -9.167298     -4.664598      2.679314
  H      -9.230759     -6.249687      3.459722
  H      -7.675818     -5.384318      5.239962
  H      -8.097219     -2.839345      3.821447
  H      -6.413385     -3.200004      3.702861
  H      -6.829190     -3.694945      6.342128
  H      -6.920009     -0.938732      3.932169
  H      -6.041694      1.283223      4.504843
  H      -5.317101      1.826781      6.820813
  H      -4.853435      1.392179      9.067169
  H      -6.425266     -2.170201      8.050862
  H      -0.823846     -4.576135      6.255080
  H      -1.293887     -3.869682      7.813351
  H      -0.214542     -2.981593      6.728179
  H      -2.477585     -1.992549      6.617999
  H      -2.036250     -2.675777      5.054351
  H      -4.384177     -2.942089      5.756117
  H      -3.296847     -4.891185      7.862543
  H      -4.180152     -3.367467      8.102418
  H      -5.354397     -5.381420      6.346478
  H      -4.854992     -4.663916      9.918747
  H      -5.995437     -5.954989     11.694904
  H      -7.683989     -7.686513     11.138167
  H      -8.970072     -9.041289      9.737629
  H      -7.075591     -6.864533      6.936511
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438482304530
  N      -3.906990     -4.247944      1.674692
  C      -3.429664     -5.440415      0.971779
  C      -3.062867     -6.502989      2.004531
  N      -4.117773     -6.589975      3.057829
  C      -5.286812     -7.410367      2.617251
  C      -6.549080     -7.016840      3.384822
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  Mo     -4.888711     -4.621263      3.365795
  N      -3.774683     -4.726328      5.002144
  C      -2.896385     -5.904034      5.096741
  C      -3.561606     -7.064238      4.365259
  H      -2.715899     -6.217032      6.141995
  H      -1.898670     -5.701686      4.659261
  H      -4.413691     -7.421017      4.961343
  H      -2.869337     -7.910834      4.208248
  H      -7.413752     -7.488552      2.879849
  H      -6.530948     -7.440042      4.413797
  H      -5.433996     -7.194846      1.549910
  H      -5.066638     -8.487640      2.729695
  H      -2.525641     -5.242496      0.367097
  H      -4.184380     -5.843107      0.264109
  H      -2.136210     -6.198779      2.510525
  H      -2.900721     -7.494491      1.544993
  C      -1.920112     -1.160172      0.541694
  C      -2.200231     -2.650267      0.739858
  C      -3.681101     -2.958783      1.028650
  C      -4.545951     -2.817127     -0.244340
  N      -5.974621     -2.850473      0.017675
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  C      -6.100541     -0.469602      0.626561
  C      -6.842215      0.570903      1.186158
  C      -8.103983      0.360677      1.740264
  C      -8.626775     -0.942791      1.734507
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  C      -7.898532     -1.994564      1.179006
  C     -10.190354     -4.682774      4.600965
  C      -9.096152     -5.173612      3.655415
  C      -7.681985     -4.950947      4.212763
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  N      -7.217148     -2.995747      5.698631
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  C      -6.623247     -0.733793      4.961081
  C      -6.121871      0.526114      5.291814
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  C      -5.825111     -0.149166      7.583853
  S      -5.317267      0.130677      9.261758
  C      -6.341289     -1.407157      7.277206
  C      -1.098432     -3.638026      6.755453
  C      -2.291270     -2.944451      6.092324
  C      -3.635650     -3.700128      6.038143
  C      -4.067040     -4.226167      7.422178
  N      -5.331063     -4.932155      7.268399
  C      -5.895464     -5.667876      8.299573
  C      -5.589775     -5.420252      9.652293
  C      -6.237245     -6.148578     10.650791
  C      -7.183901     -7.126805     10.348494
  C      -7.481455     -7.382944      8.999965
  S      -8.664893     -8.607109      8.500831
  C      -6.841650     -6.665327      7.988711
  H      -0.850730     -0.975721      0.365059
  H      -2.218102     -0.584407      1.431362
  H      -2.469248     -0.749405     -0.318680
  H      -1.610606     -3.026106      1.591863
  H      -1.862536     -3.210716     -0.148830
  H      -4.040602     -2.201078      1.749579
  H      -4.304197     -1.892001     -0.786168
  H      -4.311503     -3.645622     -0.931075
  H      -6.278410     -3.748054      0.394210
  H      -5.112281     -0.263178      0.219074
  H      -6.417932      1.577119      1.197107
  H      -8.667325      1.185434      2.176882
  H     -10.411009     -0.134686      3.029529
  H      -8.303554     -3.009419      1.190785
  H     -11.188622     -4.848391      4.171507
  H     -10.092282     -3.606833      4.805649
  H     -10.144562     -5.212513      5.564987
  H      -9.169803     -4.664233      2.680012
  H      -9.231802     -6.249537      3.460036
  H      -7.673470     -5.385753      5.237469
  H      -8.096755     -2.839219      3.820358
  H      -6.412662     -3.199287      3.703355
  H      -6.831142     -3.696386      6.341604
  H      -6.918256     -0.938974      3.933223
  H      -6.038960      1.282018      4.507879
  H      -5.316689      1.823962      6.825141
  H      -4.854175      1.387127      9.071636
  H      -6.428876     -2.172723      8.051945
  H      -0.825665     -4.575753      6.253668
  H      -1.295661     -3.869733      7.812155
  H      -0.216476     -2.981319      6.727144
  H      -2.479635     -1.992397      6.617491
  H      -2.038474     -2.675184      5.053581
  H      -4.386116     -2.942042      5.754821
  H      -3.298273     -4.889414      7.862438
  H      -4.183051     -3.366518      8.101005
  H      -5.355700     -5.383519      6.346924
  H      -4.857756     -4.658274      9.918028
  H      -5.996440     -5.947116     11.696599
  H      -7.681903     -7.682899     11.143243
  H      -8.964992     -9.043293      9.745197
  H      -7.074339     -6.869163      6.940104
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438484765344
  N      -3.904796     -4.248174      1.674123
  C      -3.427372     -5.440538      0.971365
  C      -3.062673     -6.503737      2.004207
  N      -4.118773     -6.590165      3.056238
  C      -5.287791     -7.409811      2.614398
  C      -6.550512     -7.016255      3.381124
  N      -6.629349     -5.563601      3.402304
  Mo     -4.889527     -4.621211      3.364023
  N      -3.776413     -4.726664      5.000842
  C      -2.898902     -5.904793      5.096256
  C      -3.564273     -7.064627      4.364300
  H      -2.719505     -6.217705      6.141740
  H      -1.900683     -5.703224      4.659554
  H      -4.417153     -7.420676      4.959688
  H      -2.872536     -7.911826      4.208160
  H      -7.414836     -7.487959      2.875503
  H      -6.533033     -7.439642      4.410042
  H      -5.434020     -7.193841      1.547012
  H      -5.068159     -8.487236      2.726645
  H      -2.522275     -5.242867      0.368117
  H      -4.181122     -5.842678      0.262318
  H      -2.136278     -6.200569      2.511307
  H      -2.900845     -7.495194      1.544455
  C      -1.919988     -1.158644      0.544194
  C      -2.199215     -2.649264      0.739329
  C      -3.680025     -2.959065      1.027900
  C      -4.544143     -2.817629     -0.245693
  N      -5.972977     -2.850837      0.015347
  C      -6.626042     -1.778283      0.604638
  C      -6.098072     -0.470455      0.626404
  C      -6.838922      0.569909      1.187179
  C      -8.100689      0.359737      1.741491
  C      -8.624214     -0.943378      1.734197
  S     -10.207465     -1.333192      2.434064
  C      -7.896690     -1.995057      1.177434
  C     -10.190604     -4.683212      4.602692
  C      -9.097630     -5.173681      3.655530
  C      -7.682745     -4.951091      4.211004
  C      -7.338097     -3.447028      4.338152
  N      -7.219107     -2.996983      5.698208
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  C      -6.622552     -0.734946      4.962681
  C      -6.120442      0.524296      5.294847
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  S      -5.322196      0.125847      9.265806
  C      -6.344452     -1.409903      7.278822
  C      -1.100185     -3.636923      6.752118
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  C      -3.637680     -3.699539      6.036007
  C      -4.068721     -4.224375      7.420525
  N      -5.331796     -4.932073      7.267725
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  C      -5.589637     -5.415887      9.652392
  C      -6.235818     -6.143073     10.652487
  C      -7.181363     -7.123098     10.352296
  C      -7.479124     -7.382180      9.004462
  S      -8.661117     -8.608669      8.507907
  C      -6.840502     -6.665575      7.991591
  H      -0.850630     -0.973235      0.368388
  H      -2.218775     -0.584896      1.434890
  H      -2.469098     -0.746637     -0.315603
  H      -1.609241     -3.026971      1.590253
  H      -1.861772     -3.207758     -0.150709
  H      -4.040656     -2.201617      1.748547
  H      -4.301550     -1.892417     -0.787040
  H      -4.309350     -3.645603     -0.932767
  H      -6.277778     -3.748678      0.390352
  H      -5.109950     -0.264013      0.218554
  H      -6.414238      1.575939      1.198842
  H      -8.663244      1.184245      2.179587
  H     -10.409005     -0.134809      3.028102
  H      -8.302548     -3.009574      1.187671
  H     -11.189368     -4.850226      4.174888
  H     -10.093359     -3.606985      4.806270
  H     -10.142800     -5.211912      5.567155
  H      -9.172611     -4.663767      2.680506
  H      -9.233376     -6.249544      3.459929
  H      -7.672519     -5.386868      5.235349
  H      -8.096922     -2.839055      3.819301
  H      -6.412817     -3.199195      3.703508
  H      -6.833306     -3.698076      6.340826
  H      -6.916647     -0.939243      3.934379
  H      -6.035747      1.280547      4.511434
  H      -5.316221      1.820524      6.830073
  H      -4.856425      1.381519      9.077051
  H      -6.433751     -2.175715      8.053111
  H      -0.828128     -4.575140      6.250858
  H      -1.296413     -3.867695      7.809211
  H      -0.218016     -2.980554      6.722422
  H      -2.481735     -1.991508      6.614736
  H      -2.041205     -2.674413      5.050635
  H      -4.388225     -2.941855      5.751829
  H      -3.299049     -4.886128      7.861477
  H      -4.185728     -3.364084      8.098342
  H      -5.356839     -5.384127      6.346696
  H      -4.858462     -4.652566      9.916570
  H      -5.994938     -5.939343     11.697828
  H      -7.678389     -7.678179     11.148379
  H      -8.959437     -9.043673      9.753122
  H      -7.073632     -6.871831      6.943534
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438488002445
  N      -3.906001     -4.249812      1.673545
  C      -3.429122     -5.442402      0.970984
  C      -3.064173     -6.505145      2.004235
  N      -4.120153     -6.591081      3.056363
  C      -5.289171     -7.411119      2.615352
  C      -6.551811     -7.017548      3.382261
  N      -6.631174     -5.564951      3.402804
  Mo     -4.891430     -4.622212      3.363260
  N      -3.778091     -4.726244      4.999826
  C      -2.900279     -5.903958      5.095980
  C      -3.565343     -7.064516      4.364733
  H      -2.721013     -6.216345      6.141676
  H      -1.901987     -5.702681      4.659324
  H      -4.417928     -7.420709      4.960426
  H      -2.873164     -7.911454      4.209081
  H      -7.416044     -7.489936      2.877081
  H      -6.533891     -7.440752      4.411244
  H      -5.435829     -7.195809      1.547886
  H      -5.069424     -8.488493      2.728100
  H      -2.524174     -5.245073      0.367334
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  H      -2.137815     -6.201601      2.511154
  H      -2.902327     -7.496804      1.544945
  C      -1.918466     -1.161382      0.546141
  C      -2.198769     -2.651949      0.740109
  C      -3.680081     -2.960895      1.027771
  C      -4.543365     -2.818183     -0.246338
  N      -5.972162     -2.848887      0.014478
  C      -6.623197     -1.774761      0.603197
  C      -6.092591     -0.468025      0.624526
  C      -6.830981      0.574105      1.185203
  C      -8.093120      0.366779      1.739885
  C      -8.619548     -0.935126      1.732842
  S     -10.203493     -1.321716      2.432777
  C      -7.894385     -1.988488      1.175969
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  C      -9.099736     -5.175103      3.653913
  C      -7.685264     -4.952362      4.210413
  C      -7.340541     -3.448483      4.337893
  N      -7.222475     -2.998764      5.698051
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  C      -6.122010      0.522205      5.296691
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  C      -5.832459     -0.155213      7.589056
  S      -5.329471      0.122690      9.268685
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  C      -3.640505     -3.698078      6.034158
  C      -4.070469     -4.222165      7.419264
  N      -5.331862     -4.932853      7.267561
  C      -5.893273     -5.667342      8.300897
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  C      -6.230567     -6.142198     10.654068
  C      -7.174001     -7.124775     10.355780
  C      -7.472311     -7.386044      9.008574
  S      -8.651955     -8.615614      8.514130
  C      -6.836217     -6.669009      7.994420
  H      -0.848441     -0.976413      0.373970
  H      -2.220004     -0.587671      1.435931
  H      -2.464586     -0.749149     -0.315440
  H      -1.609727     -3.031044      1.591056
  H      -1.861387     -3.210065     -0.150197
  H      -4.040691     -2.203236      1.748200
  H      -4.299002     -1.893203     -0.787322
  H      -4.309275     -3.646200     -0.933796
  H      -6.278960     -3.745750      0.390207
  H      -5.104324     -0.263271      0.216082
  H      -6.404107      1.579201      1.196253
  H      -8.653413      1.192463      2.178675
  H     -10.403653     -0.122063      3.024725
  H      -8.302795     -3.001995      1.185677
  H     -11.191905     -4.853300      4.173213
  H     -10.097119     -3.608296      4.803170
  H     -10.144406     -5.212582      5.565535
  H      -9.173850     -4.665042      2.678898
  H      -9.235232     -6.250990      3.458342
  H      -7.675831     -5.387949      5.234871
  H      -8.098603     -2.840083      3.818419
  H      -6.414660     -3.201285      3.703865
  H      -6.836699     -3.700016      6.340524
  H      -6.917560     -0.940696      3.934918
  H      -6.035821      1.278559      4.513531
  H      -5.318955      1.817684      6.833058
  H      -4.863003      1.378247      9.080853
  H      -6.440315     -2.178184      8.054005
  H      -0.830761     -4.570899      6.247944
  H      -1.297401     -3.862347      7.806268
  H      -0.220957     -2.975581      6.717237
  H      -2.486384     -1.988616      6.612268
  H      -2.045909     -2.670979      5.047851
  H      -4.391900     -2.941595      5.749039
  H      -3.299241     -4.881863      7.860603
  H      -4.189239     -3.361363      8.096112
  H      -5.357147     -5.384727      6.346453
  H      -4.857620     -4.649068      9.915329
  H      -5.989326     -5.936804     11.698994
  H      -7.668934     -7.680045     11.153044
  H      -8.947244     -9.050924      9.759972
  H      -7.069758     -6.877036      6.946826
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438488069381
  N      -3.906617     -4.251021      1.672312
  C      -3.430554     -5.444345      0.970566
  C      -3.066252     -6.506415      2.004818
  N      -4.122668     -6.590963      3.056615
  C      -5.291955     -7.411065      2.616460
  C      -6.554671     -7.016594      3.382986
  N      -6.633804     -5.564034      3.402514
  Mo     -4.893774     -4.621763      3.361306
  N      -3.780896     -4.723782      4.997948
  C      -2.903373     -5.901385      5.096005
  C      -3.568244     -7.062866      4.365793
  H      -2.724977     -6.212829      6.142181
  H      -1.904654     -5.701211      4.659844
  H      -4.420856     -7.418755      4.961590
  H      -2.875711     -7.909739      4.211331
  H      -7.418831     -7.489448      2.878066
  H      -6.536911     -7.439447      4.412126
  H      -5.438618     -7.196821      1.548776
  H      -5.072703     -8.488463      2.730208
  H      -2.525535     -5.248025      0.366655
  H      -4.184704     -5.847212      0.262429
  H      -2.140090     -6.202576      2.511891
  H      -2.904570     -7.498557      1.546531
  C      -1.915854     -1.163712      0.547938
  C      -2.196989     -2.654213      0.741170
  C      -3.679005     -2.962617      1.026751
  C      -4.540688     -2.819426     -0.248433
  N      -5.969514     -2.850215      0.011316
  C      -6.620975     -1.776857      0.601004
  C      -6.091293     -0.469821      0.624175
  C      -6.829325      0.570667      1.188422
  C      -8.090323      0.361332      1.745153
  C      -8.616048     -0.940804      1.736117
  S     -10.198073     -1.330835      2.438429
  C      -7.891267     -1.992304      1.175126
  C     -10.197389     -4.677724      4.590874
  C      -9.102456     -5.170314      3.646988
  C      -7.689078     -4.950227      4.207397
  C      -7.342097     -3.447121      4.336774
  N      -7.224711     -2.999467      5.697497
  C      -6.745588     -1.724610      5.964710
  C      -6.620269     -0.737678      4.966872
  C      -6.115675      0.519624      5.302853
  C      -5.713014      0.825854      6.601412
  C      -5.832631     -0.161424      7.595029
  S      -5.332705      0.113191      9.276035
  C      -6.352103     -1.416799      7.283188
  C      -1.106869     -3.625323      6.743960
  C      -2.302475     -2.934594      6.083025
  C      -3.644826     -3.694007      6.030830
  C      -4.074236     -4.216695      7.416519
  N      -5.333302     -4.931449      7.265659
  C      -5.892217     -5.665865      8.300059
  C      -5.586359     -5.409640      9.651152
  C      -6.226719     -6.137721     10.654271
  C      -7.166921     -7.124021     10.358314
  C      -7.465093     -7.388638      9.011821
  S      -8.641026     -8.622741      8.519829
  C      -6.831906     -6.671231      7.996160
  H      -0.844922     -0.978864      0.381372
  H      -2.222086     -0.589533      1.435820
  H      -2.457450     -0.752062     -0.316760
  H      -1.609604     -3.034180      1.592873
  H      -1.858682     -3.212233     -0.148846
  H      -4.040359     -2.204498      1.746308
  H      -4.295330     -1.894324     -0.788774
  H      -4.305376     -3.647319     -0.935934
  H      -6.276508     -3.746948      0.387254
  H      -5.103987     -0.262843      0.214480
  H      -6.402929      1.575939      1.200684
  H      -8.649766      1.185504      2.187873
  H     -10.398291     -0.132766      3.033594
  H      -8.299275     -3.006009      1.182801
  H     -11.195577     -4.846314      4.162390
  H     -10.100977     -3.600912      4.791899
  H     -10.149911     -5.204026      5.556649
  H      -9.172459     -4.660084      2.671733
  H      -9.239538     -6.245972      3.451350
  H      -7.682984     -5.386140      5.231824
  H      -8.098062     -2.836479      3.816816
  H      -6.414836     -3.201655      3.704062
  H      -6.840322     -3.702304      6.339061
  H      -6.912190     -0.939693      3.937496
  H      -6.025894      1.276786      4.520874
  H      -5.312441      1.811092      6.842329
  H      -4.863518      1.368140      9.090919
  H      -6.446449     -2.183558      8.055947
  H      -0.835311     -4.564252      6.243767
  H      -1.299792     -3.854277      7.802058
  H      -0.225341     -2.968274      6.710416
  H      -2.492664     -1.983141      6.608649
  H      -2.052082     -2.664742      5.043856
  H      -4.396928     -2.938908      5.743905
  H      -3.301282     -4.873590      7.859051
  H      -4.195736     -3.354976      8.091693
  H      -5.358613     -5.383167      6.344445
  H      -4.859610     -4.640991      9.912091
  H      -5.985692     -5.929705     11.698724
  H      -7.659367     -7.679439     11.157017
  H      -8.932291     -9.058794      9.766373
  H      -7.065342     -6.881939      6.949069
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438490733852
  N      -3.906873     -4.251151      1.672608
  C      -3.431444     -5.444746      0.970783
  C      -3.067409     -6.506916      2.004959
  N      -4.123785     -6.590923      3.056849
  C      -5.293418     -7.410459      2.616744
  C      -6.555623     -7.015670      3.383879
  N      -6.634225     -5.563103      3.404081
  Mo     -4.893995     -4.621317      3.361635
  N      -3.780805     -4.723913      4.997906
  C      -2.903888     -5.901976      5.095944
  C      -3.569393     -7.063168      4.365882
  H      -2.725536     -6.213548      6.142100
  H      -1.905111     -5.702369      4.659664
  H      -4.422046     -7.418836      4.961756
  H      -2.877127     -7.910215      4.211210
  H      -7.420203     -7.488063      2.879239
  H      -6.537569     -7.438898      4.412878
  H      -5.440323     -7.195779      1.549180
  H      -5.074614     -8.487991      2.730056
  H      -2.526540     -5.248830      0.366627
  H      -4.186024     -5.847206      0.262885
  H      -2.141100     -6.203351      2.511931
  H      -2.906197     -7.499180      1.546766
  C      -1.913097     -1.165595      0.548348
  C      -2.195451     -2.655786      0.742204
  C      -3.677827     -2.962969      1.027033
  C      -4.538922     -2.819491     -0.248560
  N      -5.967911     -2.849276      0.010377
  C      -6.619658     -1.774986      0.598050
  C      -6.089635     -0.468084      0.620293
  C      -6.828616      0.573428      1.181526
  C      -8.090970      0.365383      1.735559
  C      -8.617141     -0.936595      1.727251
  S     -10.201489     -1.324880      2.425450
  C      -7.891188     -1.989174      1.169883
  C     -10.197271     -4.679556      4.595777
  C      -9.102671     -5.170910      3.650852
  C      -7.688974     -4.949989      4.210164
  C      -7.343640     -3.446380      4.339942
  N      -7.224266     -2.999510      5.700678
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  C      -6.624577     -0.736331      4.970507
  C      -6.121585      0.521625      5.306492
  C      -5.717731      0.827813      6.604685
  C      -5.834496     -0.160148      7.597971
  S      -5.332585      0.114359      9.278392
  C      -6.352413     -1.416156      7.286153
  C      -1.105625     -3.626907      6.742511
  C      -2.301506     -2.935368      6.082915
  C      -3.644031     -3.694465      6.030880
  C      -4.073126     -4.217611      7.416419
  N      -5.332119     -4.932619      7.265551
  C      -5.890638     -5.667461      8.299816
  C      -5.584929     -5.411191      9.650942
  C      -6.224875     -6.139718     10.654005
  C      -7.164621     -7.126462     10.358042
  C      -7.462721     -7.390995      9.011484
  S      -8.638118     -8.625612      8.519336
  C      -6.829885     -6.673192      7.995939
  H      -0.841946     -0.981559      0.382302
  H      -2.219428     -0.590662      1.435710
  H      -2.453863     -0.753999     -0.316898
  H      -1.608840     -3.035591      1.594518
  H      -1.856922     -3.214486     -0.147290
  H      -4.038814     -2.204370      1.746273
  H      -4.292759     -1.894640     -0.788945
  H      -4.303722     -3.647888     -0.935535
  H      -6.275625     -3.745492      0.387004
  H      -5.101454     -0.261866      0.212366
  H      -6.401887      1.578570      1.193233
  H      -8.651350      1.190483      2.175369
  H     -10.402446     -0.126164      3.019114
  H      -8.299494     -3.002764      1.178317
  H     -11.195742     -4.848970      4.168310
  H     -10.101617     -3.602732      4.797032
  H     -10.148251     -5.206188      5.561309
  H      -9.173778     -4.660462      2.675791
  H      -9.239093     -6.246608      3.454924
  H      -7.681680     -5.386392      5.234437
  H      -8.101443     -2.836502      3.821832
  H      -6.417976     -3.199119      3.705572
  H      -6.837726     -3.702202      6.341089
  H      -6.917310     -0.938351      3.941373
  H      -6.034062      1.279379      4.524837
  H      -5.318308      1.813539      6.845521
  H      -4.866199      1.370353      9.093333
  H      -6.444756     -2.183456      8.058610
  H      -0.834636     -4.565459      6.241300
  H      -1.297914     -3.856764      7.800524
  H      -0.223989     -2.970004      6.708953
  H      -2.491232     -1.984318      6.609447
  H      -2.051685     -2.664664      5.043831
  H      -4.396011     -2.939081      5.744420
  H      -3.300077     -4.874529      7.858734
  H      -4.194674     -3.355986      8.091692
  H      -5.357853     -5.383951      6.344134
  H      -4.858549     -4.642202      9.911917
  H      -5.983927     -5.931677     11.698480
  H      -7.656710     -7.682267     11.156685
  H      -8.928184     -9.062955      9.765707
  H      -7.063297     -6.883809      6.948771
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438451787822
  N      -3.907688     -4.252220      1.676101
  C      -3.435632     -5.446085      0.972267
  C      -3.072007     -6.509811      2.004749
  N      -4.126950     -6.592792      3.058148
  C      -5.297957     -7.410865      2.619455
  C      -6.558128     -7.015063      3.389186
  N      -6.635235     -5.562481      3.409753
  Mo     -4.894261     -4.622080      3.365470
  N      -3.779545     -4.728328      5.000360
  C      -2.903538     -5.907310      5.095953
  C      -3.571129     -7.067013      4.365725
  H      -2.723973     -6.220227      6.141501
  H      -1.905231     -5.708106      4.658433
  H      -4.423243     -7.422663      4.962400
  H      -2.879787     -7.914414      4.208972
  H      -7.424100     -7.486417      2.885974
  H      -6.538741     -7.438439      4.418143
  H      -5.446465     -7.195237      1.552303
  H      -5.080125     -8.488701      2.731650
  H      -2.531358     -5.251224      0.366947
  H      -4.192228     -5.846087      0.265124
  H      -2.144420     -6.208228      2.510585
  H      -2.913244     -7.502018      1.545574
  C      -1.904766     -1.172552      0.551734
  C      -2.191857     -2.661845      0.745434
  C      -3.674817     -2.964216      1.031589
  C      -4.537083     -2.817040     -0.242734
  N      -5.965795     -2.841807      0.018319
  C      -6.612057     -1.765667      0.608666
  C      -6.076768     -0.460935      0.631093
  C      -6.810733      0.582862      1.194860
  C      -8.073050      0.379414      1.750400
  C      -8.604528     -0.920454      1.741491
  S     -10.190635     -1.302305      2.439571
  C      -7.883303     -1.975455      1.182763
  C     -10.198925     -4.686922      4.604517
  C      -9.103942     -5.178300      3.660088
  C      -7.690022     -4.949180      4.215579
  C      -7.351753     -3.442951      4.336152
  N      -7.230665     -2.987235      5.693724
  C      -6.761568     -1.706753      5.951756
  C      -6.649248     -0.724624      4.947531
  C      -6.154115      0.538988      5.273897
  C      -5.748377      0.856219      6.568852
  C      -5.855123     -0.126141      7.568777
  S      -5.349415      0.162474      9.245702
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  C      -2.298602     -2.942416      6.087904
  C      -3.640972     -3.701725      6.035627
  C      -4.067921     -4.229220      7.420149
  N      -5.326509     -4.945163      7.268843
  C      -5.883265     -5.683665      8.301470
  C      -5.576874     -5.430972      9.653245
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  C      -7.154255     -7.150205     10.356406
  C      -7.453039     -7.410945      9.009163
  S      -8.627548     -8.645353      8.514139
  C      -6.821701     -6.689424      7.995371
  H      -0.833372     -0.991928      0.383536
  H      -2.207321     -0.596942      1.439962
  H      -2.445874     -0.758630     -0.312200
  H      -1.605487     -3.043496      1.597096
  H      -1.855912     -3.221303     -0.144553
  H      -4.032194     -2.204955      1.751982
  H      -4.288557     -1.892451     -0.782447
  H      -4.305381     -3.646234     -0.930130
  H      -6.275901     -3.737334      0.394657
  H      -5.088338     -0.258326      0.222007
  H      -6.379890      1.586255      1.207055
  H      -8.630050      1.206571      2.190659
  H     -10.386021     -0.103371      3.034716
  H      -8.295218     -2.987587      1.191945
  H     -11.197473     -4.862769      4.179875
  H     -10.107439     -3.608766      4.800274
  H     -10.145818     -5.208698      5.572513
  H      -9.178848     -4.672992      2.682652
  H      -9.236459     -6.255450      3.469435
  H      -7.678872     -5.380765      5.241946
  H      -8.114525     -2.840322      3.816918
  H      -6.429433     -3.194234      3.697541
  H      -6.837922     -3.683503      6.337398
  H      -6.943382     -0.935327      3.920529
  H      -6.074536      1.292482      4.487298
  H      -5.355087      1.846226      6.802124
  H      -4.892926      1.420654      9.051148
  H      -6.450216     -2.150587      8.044226
  H      -0.830457     -4.572239      6.236333
  H      -1.291185     -3.870708      7.799541
  H      -0.219891     -2.978433      6.709856
  H      -2.487659     -1.993521      6.618562
  H      -2.051048     -2.667433      5.049398
  H      -4.393412     -2.945514      5.752591
  H      -3.293927     -4.886570      7.860095
  H      -4.189556     -3.369322      8.097600
  H      -5.353647     -5.394017      6.346218
  H      -4.851066     -4.662058      9.916010
  H      -5.973878     -5.957947     11.699485
  H      -7.645156     -7.709020     11.153656
  H      -8.914707     -9.088401      9.759162
  H      -7.055834     -6.896978      6.947644
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438493954445
  N      -3.908715     -4.251274      1.673163
  C      -3.433766     -5.445342      0.971610
  C      -3.069091     -6.506894      2.006025
  N      -4.124908     -6.590314      3.058548
  C      -5.294392     -7.410439      2.619265
  C      -6.556117     -7.015668      3.386990
  N      -6.634606     -5.563127      3.407093
  Mo     -4.895055     -4.620392      3.362692
  N      -3.781074     -4.722687      4.998426
  C      -2.903888     -5.900654      5.096387
  C      -3.569636     -7.062167      4.367267
  H      -2.724714     -6.211804      6.142510
  H      -1.905492     -5.700945      4.659308
  H      -4.421846     -7.417900      4.963742
  H      -2.877245     -7.909036      4.212260
  H      -7.420979     -7.488047      2.882868
  H      -6.537579     -7.438652      4.416097
  H      -5.441893     -7.196014      1.551732
  H      -5.075194     -8.487865      2.732720
  H      -2.529354     -5.249739      0.366713
  H      -4.189035     -5.847860      0.264480
  H      -2.142504     -6.202968      2.512284
  H      -2.908150     -7.499450      1.548386
  C      -1.911330     -1.169047      0.545250
  C      -2.195337     -2.658560      0.741927
  C      -3.677921     -2.963608      1.026982
  C      -4.539177     -2.820402     -0.248434
  N      -5.968069     -2.848862      0.011300
  C      -6.617989     -1.773521      0.599031
  C      -6.086550     -0.467192      0.619130
  C      -6.823998      0.575613      1.180124
  C      -8.085904      0.369489      1.735626
  C      -8.613290     -0.932070      1.729616
  S     -10.197968     -1.317388      2.428936
  C      -7.888793     -1.986047      1.173155
  C     -10.198703     -4.680372      4.595922
  C      -9.103088     -5.171519      3.652115
  C      -7.689806     -4.950178      4.212447
  C      -7.344673     -3.446439      4.340752
  N      -7.225721     -2.997976      5.701016
  C      -6.749404     -1.721862      5.967026
  C      -6.627652     -0.735348      4.968218
  C      -6.125998      0.523552      5.302672
  C      -5.722797      0.831789      6.600598
  C      -5.838783     -0.155007      7.595104
  S      -5.337312      0.122182      9.275237
  C      -6.355480     -1.411880      7.284807
  C      -1.105023     -3.624944      6.741702
  C      -2.302186     -2.933879      6.083911
  C      -3.644103     -3.694045      6.032148
  C      -4.071932     -4.218911      7.417508
  N      -5.330736     -4.934419      7.266564
  C      -5.888645     -5.671078      8.299969
  C      -5.582664     -5.417182      9.651562
  C      -6.222381     -6.147652     10.653370
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  C      -7.460297     -7.396209      9.008734
  S      -8.635770     -8.630100      8.514729
  C      -6.827796     -6.676501      7.994364
  H      -0.840149     -0.986470      0.377806
  H      -2.216078     -0.592166      1.431903
  H      -2.452407     -0.758198     -0.320163
  H      -1.609155     -3.036993      1.595151
  H      -1.857037     -3.219254     -0.146390
  H      -4.037680     -2.204068      1.745892
  H      -4.292761     -1.896010     -0.789458
  H      -4.304667     -3.649860     -0.934351
  H      -6.275745     -3.744580      0.389158
  H      -5.098488     -0.262588      0.210097
  H      -6.396218      1.580336      1.190371
  H      -8.645501      1.195845      2.174077
  H     -10.396713     -0.117967      3.021967
  H      -8.297533     -2.999457      1.184449
  H     -11.196735     -4.849770      4.167453
  H     -10.103247     -3.603621      4.797495
  H     -10.150689     -5.207305      5.561368
  H      -9.173568     -4.661444      2.676824
  H      -9.239162     -6.247272      3.456194
  H      -7.683044     -5.385891      5.236995
  H      -8.102429     -2.837397      3.821588
  H      -6.418585     -3.200305      3.706599
  H      -6.839955     -3.699905      6.342773
  H      -6.919643     -0.938989      3.939189
  H      -6.039163      1.280493      4.520150
  H      -5.324437      1.818231      6.840268
  H      -4.873251      1.378818      9.088758
  H      -6.447631     -2.178251      8.058214
  H      -0.833001     -4.562233      6.238709
  H      -1.296536     -3.856919      7.799390
  H      -0.224352     -2.966718      6.708890
  H      -2.492390     -1.983599      6.611664
  H      -2.053496     -2.661672      5.044945
  H      -4.396828     -2.938796      5.747174
  H      -3.298417     -4.875780      7.859009
  H      -4.193611     -3.357910      8.093554
  H      -5.356701     -5.385091      6.344810
  H      -4.856294     -4.648611      9.913791
  H      -5.981310     -5.941400     11.698180
  H      -7.654015     -7.691431     11.153445
  H      -8.925248     -9.070030      9.760320
  H      -7.061311     -6.885100      6.946786
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438495346521
  N      -3.908161     -4.251216      1.672532
  C      -3.433518     -5.445670      0.971436
  C      -3.069854     -6.507159      2.006277
  N      -4.126239     -6.589761      3.058302
  C      -5.295847     -7.409578      2.618785
  C      -6.557699     -7.014312      3.386062
  N      -6.635840     -5.561724      3.406262
  Mo     -4.895940     -4.619441      3.361501
  N      -3.782476     -4.721389      4.997492
  C      -2.905759     -5.899617      5.096342
  C      -3.571673     -7.061250      4.367491
  H      -2.727094     -6.210305      6.142685
  H      -1.907120     -5.700541      4.659535
  H      -4.424211     -7.416468      4.963796
  H      -2.879523     -7.908431      4.213117
  H      -7.422572     -7.486446      2.881715
  H      -6.539602     -7.437363      4.415143
  H      -5.442950     -7.195305      1.551164
  H      -5.077042     -8.487067      2.732501
  H      -2.528765     -5.250601      0.366873
  H      -4.188651     -5.848016      0.264074
  H      -2.143361     -6.203557      2.512890
  H      -2.909200     -7.499923      1.548994
  C      -1.909307     -1.169271      0.546441
  C      -2.193576     -2.658762      0.742888
  C      -3.676524     -2.963702      1.026330
  C      -4.536369     -2.820682     -0.250111
  N      -5.965531     -2.849857      0.008219
  C      -6.616193     -1.775343      0.596762
  C      -6.085698     -0.468649      0.618062
  C      -6.823566      0.573014      1.180611
  C      -8.085044      0.365372      1.736574
  C      -8.611619     -0.936498      1.729107
  S     -10.195436     -1.323870      2.429162
  C      -7.886715     -1.989319      1.170970
  C     -10.199836     -4.679527      4.596186
  C      -9.104457     -5.170259      3.651888
  C      -7.691047     -4.948928      4.211883
  C      -7.346464     -3.445078      4.341154
  N      -7.224675     -2.998476      5.701727
  C      -6.748652     -1.722410      5.968540
  C      -6.630046     -0.734224      4.971031
  C      -6.128314      0.524433      5.306286
  C      -5.721982      0.830781      6.603680
  C      -5.834867     -0.157687      7.596886
  S      -5.329267      0.117045      9.276175
  C      -6.351589     -1.414369      7.285833
  C      -1.106996     -3.622316      6.739825
  C      -2.304669     -2.931572      6.082662
  C      -3.646210     -3.692364      6.031014
  C      -4.073948     -4.216766      7.416599
  N      -5.331988     -4.933514      7.265860
  C      -5.889283     -5.670198      8.299483
  C      -5.583222     -5.415667      9.650941
  C      -6.222072     -6.146389     10.653093
  C      -7.161012     -7.133645     10.356045
  C      -7.459329     -7.396447      9.009129
  S      -8.633910     -8.631405      8.515735
  C      -6.827657     -6.676487      7.994403
  H      -0.837831     -0.986706      0.380869
  H      -2.215638     -0.592254      1.432460
  H      -2.448878     -0.758622     -0.320004
  H      -1.608397     -3.037287      1.596760
  H      -1.854350     -3.219503     -0.145050
  H      -4.037071     -2.203998      1.744659
  H      -4.289587     -1.896218     -0.790829
  H      -4.300774     -3.650027     -0.935724
  H      -6.273027     -3.745912      0.385453
  H      -5.097985     -0.262812      0.208819
  H      -6.396432      1.578000      1.191837
  H      -8.644840      1.190770      2.176567
  H     -10.393777     -0.125993      3.025416
  H      -8.294800     -3.002990      1.181176
  H     -11.197995     -4.849477      4.168214
  H     -10.104820     -3.602687      4.797589
  H     -10.151088     -5.206281      5.561679
  H      -9.175158     -4.659751      2.676841
  H      -9.240471     -6.245948      3.455593
  H      -7.683919     -5.385133      5.236209
  H      -8.105621     -2.835697      3.824458
  H      -6.421890     -3.197569      3.705395
  H      -6.836628     -3.701046      6.341336
  H      -6.924625     -0.936364      3.942442
  H      -6.043908      1.282712      4.524795
  H      -5.323584      1.817067      6.843933
  H      -4.866585      1.374329      9.090627
  H      -6.441213     -2.182108      8.058192
  H      -0.834863     -4.559422      6.236542
  H      -1.297945     -3.854547      7.797565
  H      -0.226555     -2.963796      6.706729
  H      -2.495207     -1.981562      6.610787
  H      -2.056413     -2.658927      5.043705
  H      -4.399169     -2.937540      5.745593
  H      -3.299884     -4.872635      7.858637
  H      -4.196575     -3.355481      8.092123
  H      -5.357894     -5.384132      6.344110
  H      -4.857429     -4.646419      9.912792
  H      -5.980926     -5.939668     11.697789
  H      -7.652315     -7.691160     11.153966
  H      -8.922302     -9.071584      9.761492
  H      -7.061224     -6.885633      6.946970
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -6484.232703922324
  N      -3.907828     -4.251736      1.671825
  C      -3.434603     -5.447084      0.971227
  C      -3.072118     -6.508529      2.006509
  N      -4.128573     -6.589404      3.058641
  C      -5.298929     -7.408496      2.619770
  C      -6.560295     -7.011921      3.387163
  N      -6.637034     -5.559239      3.407408
  Mo     -4.896481     -4.618054      3.360784
  N      -3.782483     -4.720101      4.996290
  C      -2.906889     -5.899122      5.095759
  C      -3.574191     -7.060621      4.368013
  H      -2.728098     -6.209095      6.142278
  H      -1.908240     -5.701373      4.658382
  H      -4.426887     -7.414648      4.964797
  H      -2.882937     -7.908587      4.213959
  H      -7.425700     -7.483169      2.882912
  H      -6.542576     -7.434978      4.416248
  H      -5.446094     -7.194554      1.552088
  H      -5.080944     -8.486118      2.733880
  H      -2.529753     -5.253234      0.366439
  H      -4.190288     -5.848864      0.264143
  H      -2.145234     -6.205758      2.512891
  H      -2.912670     -7.501722      1.549744
  C      -1.906216     -1.171404      0.545839
  C      -2.191308     -2.660606      0.743304
  C      -3.674727     -2.964674      1.025104
  C      -4.533054     -2.822236     -0.252486
  N      -5.962589     -2.852228      0.004259
  C      -6.614276     -1.778346      0.593021
  C      -6.085321     -0.471030      0.614090
  C      -6.824294      0.569819      1.176708
  C      -8.085512      0.360793      1.732741
  C      -8.610638     -0.941669      1.725287
  S     -10.194090     -1.330635      2.425259
  C      -7.884515     -1.993748      1.167350
  C     -10.202025     -4.673897      4.591975
  C      -9.105563     -5.165005      3.649155
  C      -7.692873     -4.945522      4.211692
  C      -7.347360     -3.441975      4.342663
  N      -7.228007     -2.996714      5.703933
  C      -6.751989     -1.721195      5.973246
  C      -6.630524     -0.731946      4.977138
  C      -6.128808      0.526028      5.314962
  C      -5.725261      0.830662      6.613631
  C      -5.841052     -0.158826      7.605472
  S      -5.339001      0.113664      9.286191
  C      -6.357802     -1.414851      7.291807
  C      -1.105605     -3.621307      6.735138
  C      -2.304290     -2.930054      6.080410
  C      -3.645721     -3.691022      6.029746
  C      -4.072429     -4.215313      7.415722
  N      -5.330031     -4.932901      7.265844
  C      -5.886243     -5.670045      8.299661
  C      -5.578775     -5.416167      9.650939
  C      -6.216376     -6.147588     10.653352
  C      -7.155423     -7.134897     10.356764
  C      -7.455141     -7.397029      9.010040
  S      -8.630020     -8.631950      8.517298
  C      -6.824734     -6.676370      7.995008
  H      -0.834404     -0.989382      0.381845
  H      -2.213774     -0.593409      1.430797
  H      -2.444219     -0.761423     -0.321891
  H      -1.607380     -3.038604      1.598265
  H      -1.851134     -3.222260     -0.143699
  H      -4.035746     -2.204372      1.742558
  H      -4.285942     -1.897948     -0.793312
  H      -4.296332     -3.651877     -0.937241
  H      -6.269617     -3.748515      0.381355
  H      -5.097976     -0.264039      0.204563
  H      -6.398313      1.575296      1.187794
  H      -8.646279      1.185601      2.172604
  H     -10.393141     -0.133415      3.022573
  H      -8.291399     -3.007889      1.177758
  H     -11.199625     -4.843027      4.162360
  H     -10.106598     -3.597186      4.793948
  H     -10.155188     -5.201017      5.557354
  H      -9.174006     -4.653534      2.674450
  H      -9.242391     -6.240370      3.451667
  H      -7.687926     -5.382340      5.235744
  H      -8.105090     -2.831539      3.825129
  H      -6.421307     -3.194812      3.709016
  H      -6.842092     -3.700214      6.343799
  H      -6.922782     -0.932779      3.947642
  H      -6.042106      1.285149      4.534540
  H      -5.326800      1.816429      6.855907
  H      -4.874856      1.370763      9.103059
  H      -6.449628     -2.183429      8.063076
  H      -0.833965     -4.557763      6.230367
  H      -1.295060     -3.854824      7.792870
  H      -0.225336     -2.962578      6.701615
  H      -2.494341     -1.980635      6.609786
  H      -2.057497     -2.656295      5.041395
  H      -4.398856     -2.936234      5.744800
  H      -3.297678     -4.870465      7.857624
  H      -4.195317     -3.353888      8.091044
  H      -5.356829     -5.383077      6.343926
  H      -4.852820     -4.646944      9.912430
  H      -5.974134     -5.941417     11.697900
  H      -7.645779     -7.692926     11.154907
  H      -8.916298     -9.073411      9.763090
  H      -7.059362     -6.884993      6.947729
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438497131880
  N      -3.907878     -4.251711      1.671877
  C      -3.434629     -5.447097      0.971346
  C      -3.072103     -6.508484      2.006678
  N      -4.128540     -6.589356      3.058847
  C      -5.298880     -7.408526      2.620024
  C      -6.560269     -7.011970      3.387391
  N      -6.637010     -5.559276      3.407577
  Mo     -4.896508     -4.618005      3.360888
  N      -3.782466     -4.719952      4.996399
  C      -2.906828     -5.898956      5.095907
  C      -3.574107     -7.060505      4.368230
  H      -2.727983     -6.208827      6.142441
  H      -1.908207     -5.701159      4.658487
  H      -4.426779     -7.414527      4.965057
  H      -2.882854     -7.908469      4.214173
  H      -7.425664     -7.483220      2.883141
  H      -6.542578     -7.434954      4.416506
  H      -5.446044     -7.194625      1.552334
  H      -5.080826     -8.486127      2.734175
  H      -2.529799     -5.253243      0.366531
  H      -4.190320     -5.848923      0.264291
  H      -2.145208     -6.205669      2.513016
  H      -2.912636     -7.501695      1.549958
  C      -1.906436     -1.171310      0.545762
  C      -2.191469     -2.660519      0.743287
  C      -3.674853     -2.964639      1.025103
  C      -4.533204     -2.822312     -0.252480
  N      -5.962794     -2.852431      0.004306
  C      -6.614543     -1.778564      0.593097
  C      -6.085684     -0.471202      0.613962
  C      -6.824671      0.569648      1.176533
  C      -8.085817      0.360579      1.732705
  C      -8.610826     -0.941938      1.725459
  S     -10.194207     -1.330800      2.425642
  C      -7.884703     -1.994050      1.167593
  C     -10.202089     -4.673621      4.591660
  C      -9.105553     -5.164890      3.649030
  C      -7.692926     -4.945495      4.211757
  C      -7.347154     -3.442025      4.342642
  N      -7.227999     -2.996583      5.703973
  C      -6.751754     -1.721177      5.973246
  C      -6.629877     -0.732024      4.977078
  C      -6.127941      0.525869      5.314843
  C      -5.724540      0.830555      6.613554
  C      -5.840711     -0.158810      7.605455
  S      -5.338843      0.113716      9.286236
  C      -6.357686     -1.414756      7.291845
  C      -1.105532     -3.620992      6.735135
  C      -2.304315     -2.929839      6.080432
  C      -3.645709     -3.690863      6.029839
  C      -4.072395     -4.215169      7.415840
  N      -5.329989     -4.932789      7.265960
  C      -5.886265     -5.670074      8.299697
  C      -5.578858     -5.416466      9.651042
  C      -6.216579     -6.148072     10.653251
  C      -7.155651     -7.135277     10.356366
  C      -7.455294     -7.397129      9.009563
  S      -8.630196     -8.631911      8.516556
  C      -6.824792     -6.676298      7.994697
  H      -0.834636     -0.989252      0.381732
  H      -2.213989     -0.593309      1.430720
  H      -2.444476     -0.761365     -0.321960
  H      -1.607498     -3.038438      1.598254
  H      -1.851271     -3.222193     -0.143695
  H      -4.035892     -2.204349      1.742559
  H      -4.286162     -1.898051     -0.793370
  H      -4.296467     -3.651957     -0.937180
  H      -6.269637     -3.748765      0.381430
  H      -5.098395     -0.264273      0.204276
  H      -6.398797      1.575173      1.187469
  H      -8.646627      1.185393      2.172500
  H     -10.393249     -0.133495      3.022775
  H      -8.291494     -3.008224      1.178176
  H     -11.199613     -4.842684      4.161834
  H     -10.106585     -3.596903      4.793576
  H     -10.155561     -5.200638      5.557107
  H      -9.173854     -4.653455      2.674294
  H      -9.242467     -6.240246      3.451566
  H      -7.688189     -5.382225      5.235826
  H      -8.104683     -2.831468      3.824935
  H      -6.420911     -3.195235      3.709140
  H      -6.842445     -3.700089      6.344102
  H      -6.921982     -0.932879      3.947549
  H      -6.040932      1.284888      4.534354
  H      -5.325900      1.816251      6.855820
  H      -4.874364      1.370687      9.103073
  H      -6.449743     -2.183227      8.063193
  H      -0.833841     -4.557440      6.230361
  H      -1.294946     -3.854515      7.792974
  H      -0.225317     -2.962196      6.701557
  H      -2.494391     -1.980415      6.609800
  H      -2.057599     -2.656097      5.041390
  H      -4.398870     -2.936101      5.744932
  H      -3.297614     -4.870274      7.857755
  H      -4.195346     -3.353753      8.091195
  H      -5.356775     -5.382954      6.344046
  H      -4.852878     -4.647338      9.912745
  H      -5.974395     -5.942125     11.697857
  H      -7.646110     -7.693464     11.154335
  H      -8.916551     -9.073575      9.762257
  H      -7.059338     -6.884680      6.947359
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438453104737
  N      -3.911829     -4.249405      1.675544
  C      -3.432817     -5.441573      0.973687
  C      -3.064678     -6.502036      2.007898
  N      -4.120472     -6.589452      3.059995
  C      -5.287123     -7.412875      2.619423
  C      -6.550303     -7.022084      3.386621
  N      -6.633421     -5.569842      3.406120
  Mo     -4.896716     -4.622302      3.364874
  N      -3.784556     -4.722296      5.002195
  C      -2.903486     -5.897444      5.099776
  C      -3.564552     -7.060474      4.368727
  H      -2.724466     -6.209295      6.145738
  H      -1.905269     -5.693797      4.664099
  H      -4.416136     -7.419582      4.964089
  H      -2.869128     -7.904834      4.213600
  H      -7.413534     -7.497497      2.882564
  H      -6.530422     -7.444562      4.415917
  H      -5.434596     -7.198387      1.551904
  H      -5.064778     -8.489663      2.732572
  H      -2.528775     -5.242901      0.369217
  H      -4.186568     -5.846320      0.266185
  H      -2.139339     -6.195014      2.514594
  H      -2.900110     -7.493853      1.549943
  C      -1.917603     -1.165593      0.546840
  C      -2.200910     -2.655336      0.742904
  C      -3.682830     -2.961077      1.030405
  C      -4.546426     -2.816771     -0.243066
  N      -5.974574     -2.841805      0.019958
  C      -6.620034     -1.764276      0.608178
  C      -6.082674     -0.460394      0.628865
  C      -6.814913      0.585181      1.191529
  C      -8.076986      0.384128      1.748397
  C      -8.610019     -0.915143      1.742300
  S     -10.195885     -1.293836      2.442723
  C      -7.890912     -1.971801      1.183921
  C     -10.194697     -4.699938      4.613085
  C      -9.102532     -5.188618      3.663983
  C      -7.686891     -4.960585      4.215697
  C      -7.345314     -3.455809      4.337693
  N      -7.212366     -3.003925      5.695381
  C      -6.736745     -1.725656      5.952046
  C      -6.631765     -0.741270      4.949178
  C      -6.130628      0.520404      5.273820
  C      -5.711754      0.833558      6.565593
  C      -5.810872     -0.151160      7.564000
  S      -5.288967      0.132469      9.236832
  C      -6.326781     -1.410774      7.263725
  C      -1.114500     -3.619066      6.754203
  C      -2.310921     -2.931260      6.091571
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  C      -4.081107     -4.220910      7.420525
  N      -5.339282     -4.937085      7.266234
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  C      -5.597191     -5.421150      9.650492
  C      -6.239041     -6.152687     10.650236
  C      -7.176502     -7.140243     10.349654
  C      -7.470282     -7.402459      9.001520
  S      -8.642615     -8.637865      8.503668
  C      -6.835678     -6.681710      7.989274
  H      -0.846970     -0.982691      0.376298
  H      -2.219733     -0.589579      1.434948
  H      -2.461330     -0.753913     -0.316522
  H      -1.613029     -3.034006      1.594850
  H      -1.863999     -3.215334     -0.146367
  H      -4.041487     -2.202355      1.750753
  H      -4.299970     -1.892374     -0.784127
  H      -4.314621     -3.646356     -0.930169
  H      -6.283949     -3.736642      0.398444
  H      -5.093838     -0.260133      0.219475
  H      -6.382645      1.587980      1.202278
  H      -8.632518      1.212629      2.187977
  H     -10.390254     -0.092661      3.033734
  H      -8.303865     -2.983540      1.195317
  H     -11.194502     -4.872719      4.190181
  H     -10.101414     -3.622771      4.813157
  H     -10.139837     -5.225961      5.578697
  H      -9.180928     -4.681180      2.687940
  H      -9.235395     -6.265357      3.471286
  H      -7.672354     -5.394001      5.241211
  H      -8.110237     -2.850324      3.824926
  H      -6.426639     -3.208393      3.693318
  H      -6.816112     -3.702925      6.333872
  H      -6.936598     -0.948593      3.924558
  H      -6.057104      1.275671      4.488324
  H      -5.314177      1.822156      6.797550
  H      -4.833567      1.390899      9.041345
  H      -6.406159     -2.175401      8.040271
  H      -0.838711     -4.556293      6.253201
  H      -1.309190     -3.850316      7.811418
  H      -0.235185     -2.958919      6.723750
  H      -2.504451     -1.980638      6.617464
  H      -2.059440     -2.659883      5.053065
  H      -4.405299     -2.940132      5.750794
  H      -3.308055     -4.878000      7.862507
  H      -4.204474     -3.360899      8.097473
  H      -5.361789     -5.388061      6.344455
  H      -4.872745     -4.651575      9.915059
  H      -6.001452     -5.946267     11.695825
  H      -7.670079     -7.698586     11.145586
  H      -8.936532     -9.077428      9.748343
  H      -7.065773     -6.890225      6.940856
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438498057747
  N      -3.911065     -4.251988      1.672180
  C      -3.437773     -5.447820      0.972345
  C      -3.073156     -6.507755      2.008321
  N      -4.128412     -6.588563      3.061690
  C      -5.298147     -7.409527      2.624614
  C      -6.559171     -7.013420      3.392638
  N      -6.636620     -5.560765      3.412034
  Mo     -4.897570     -4.617408      3.362517
  N      -3.782240     -4.717440      4.997425
  C      -2.905305     -5.895612      5.096848
  C      -3.572188     -7.058304      4.370798
  H      -2.724839     -6.204419      6.143393
  H      -1.907457     -5.696941      4.658069
  H      -4.423978     -7.412630      4.968719
  H      -2.880398     -7.905779      4.216527
  H      -7.424711     -7.485251      2.889238
  H      -6.540540     -7.435709      4.422010
  H      -5.446414     -7.196870      1.556832
  H      -5.078703     -8.486725      2.739724
  H      -2.533872     -5.253912      0.366214
  H      -4.194158     -5.850761      0.266673
  H      -2.145974     -6.203602      2.513329
  H      -2.913324     -7.501311      1.552482
  C      -1.906702     -1.174543      0.541947
  C      -2.193036     -2.663042      0.743147
  C      -3.676643     -2.965350      1.024866
  C      -4.534950     -2.823322     -0.252621
  N      -5.964502     -2.851765      0.004989
  C      -6.613750     -1.776652      0.594306
  C      -6.082615     -0.470206      0.613306
  C      -6.819114      0.572314      1.176082
  C      -8.079869      0.365829      1.733944
  C      -8.606944     -0.935902      1.728787
  S     -10.190729     -1.320771      2.430364
  C      -7.883193     -1.989807      1.171277
  C     -10.203052     -4.677933      4.593731
  C      -9.105622     -5.167606      3.651347
  C      -7.693459     -4.947167      4.214891
  C      -7.348041     -3.443580      4.343945
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  C      -6.751727     -1.720714      5.971806
  C      -6.633305     -0.732307      4.974396
  C      -6.132281      0.526573      5.309754
  C      -5.726460      0.833101      6.607298
  C      -5.839006     -0.155494      7.600363
  S      -5.333648      0.119392      9.279746
  C      -6.354959     -1.412447      7.289155
  C      -1.106242     -3.615914      6.737229
  C      -2.306029     -2.926360      6.082572
  C      -3.646425     -3.689116      6.031668
  C      -4.072402     -4.215407      7.417171
  N      -5.329946     -4.932969      7.266237
  C      -5.886048     -5.672927      8.298250
  C      -5.577807     -5.424002      9.650235
  C      -6.216045     -6.158216     10.650273
  C      -7.156249     -7.143452     10.350491
  C      -7.456643     -7.400599      9.002865
  S      -8.633174     -8.632529      8.506481
  C      -6.825796     -6.677218      7.990102
  H      -0.834848     -0.993860      0.376759
  H      -2.213046     -0.594173      1.425779
  H      -2.444884     -0.766014     -0.326348
  H      -1.609741     -3.038900      1.599484
  H      -1.852535     -3.227214     -0.142124
  H      -4.036755     -2.204393      1.742100
  H      -4.287770     -1.899739     -0.794556
  H      -4.299239     -3.654143     -0.936418
  H      -6.271474     -3.747536      0.383355
  H      -5.095429     -0.265594      0.202205
  H      -6.391578      1.577155      1.185669
  H      -8.639193      1.192114      2.172867
  H     -10.387515     -0.121996      3.025311
  H      -8.291205     -3.003466      1.184146
  H     -11.200145     -4.846256      4.162621
  H     -10.107742     -3.601574      4.797521
  H     -10.157586     -5.206620      5.558345
  H      -9.174094     -4.655806      2.676836
  H      -9.241554     -6.242961      3.453193
  H      -7.689209     -5.382747      5.239406
  H      -8.106338     -2.833871      3.826411
  H      -6.422302     -3.197684      3.709535
  H      -6.841547     -3.699345      6.345415
  H      -6.927178     -0.934576      3.945618
  H      -6.048041      1.284967      4.528353
  H      -5.328724      1.819597      6.847773
  H      -4.871009      1.376678      9.094131
  H      -6.444341     -2.180302      8.061432
  H      -0.832235     -4.551103      6.231370
  H      -1.295999     -3.851273      7.794754
  H      -0.227414     -2.955200      6.705178
  H      -2.497425     -1.977334      6.612192
  H      -2.059629     -2.651950      5.043623
  H      -4.400711     -2.934975      5.747939
  H      -3.297447     -4.870856      7.858270
  H      -4.195424     -3.354955      8.093742
  H      -5.356201     -5.382038      6.343698
  H      -4.850868     -4.656514      9.914096
  H      -5.973239     -5.955915     11.695456
  H      -7.647143     -7.703777     11.146685
  H      -8.920364     -9.077065      9.750959
  H      -7.060818     -6.881695      6.942108
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438498234663
  N      -3.914407     -4.252979      1.672156
  C      -3.444118     -5.451339      0.974661
  C      -3.081347     -6.509540      2.012795
  N      -4.136575     -6.585755      3.066517
  C      -5.306926     -7.407162      2.632118
  C      -6.566892     -7.008798      3.400518
  N      -6.642699     -5.556056      3.418748
  Mo     -4.903767     -4.612512      3.362433
  N      -3.787358     -4.709774      4.996457
  C      -2.911405     -5.888508      5.098517
  C      -3.580048     -7.052594      4.376519
  H      -2.730077     -6.194282      6.145785
  H      -1.913877     -5.692074      4.658047
  H      -4.431674     -7.404671      4.976002
  H      -2.889244     -7.901127      4.223788
  H      -7.433386     -7.479970      2.898190
  H      -6.548162     -7.430176      4.430276
  H      -5.455966     -7.196676      1.564007
  H      -5.087887     -8.484236      2.749315
  H      -2.540228     -5.260393      0.367638
  H      -4.201767     -5.854070      0.270254
  H      -2.153427     -6.206022      2.516790
  H      -2.923731     -7.504572      1.559441
  C      -1.897522     -1.183644      0.541552
  C      -2.188193     -2.670707      0.747347
  C      -3.673735     -2.968545      1.023211
  C      -4.526477     -2.828029     -0.258122
  N      -5.957151     -2.854713     -0.005331
  C      -6.605263     -1.779013      0.584663
  C      -6.073450     -0.472881      0.602180
  C      -6.808510      0.570266      1.165731
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  C      -8.596894     -0.936525      1.720501
  S     -10.181626     -1.319078      2.421373
  C      -7.874001     -1.991320      1.163554
  C     -10.211248     -4.670767      4.591919
  C      -9.112011     -5.160195      3.651576
  C      -7.700958     -4.941639      4.218753
  C      -7.354305     -3.438547      4.348224
  N      -7.231412     -2.993322      5.709228
  C      -6.756150     -1.717603      5.977803
  C      -6.640041     -0.727437      4.981825
  C      -6.139363      0.531239      5.318495
  C      -5.731933      0.835942      6.615972
  C      -5.842530     -0.154252      7.607657
  S      -5.335082      0.118326      9.286779
  C      -6.358041     -1.411055      7.295137
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  C      -2.315683     -2.914184      6.080194
  C      -3.653242     -3.681876      6.031005
  C      -4.074889     -4.211246      7.416654
  N      -5.328606     -4.935450      7.266562
  C      -5.879257     -5.680758      8.297397
  C      -5.568343     -5.435613      9.649475
  C      -6.200995     -6.176129     10.648418
  C      -7.138108     -7.163978     10.347477
  C      -7.441222     -7.417137      8.999686
  S      -8.614392     -8.651712      8.501850
  C      -6.816078     -6.687415      7.987995
  H      -0.824404     -1.005992      0.381364
  H      -2.207199     -0.598945      1.421369
  H      -2.430117     -0.777473     -0.331266
  H      -1.609846     -3.044422      1.607967
  H      -1.844615     -3.239083     -0.134041
  H      -4.034784     -2.205060      1.737284
  H      -4.276404     -1.905826     -0.800976
  H      -4.288350     -3.661372     -0.938704
  H      -6.265259     -3.749945      0.373450
  H      -5.086784     -0.268941      0.189495
  H      -6.380321      1.574840      1.174366
  H      -8.627682      1.191840      2.163078
  H     -10.376978     -0.120048      3.016305
  H      -8.282193     -3.004895      1.178188
  H     -11.207498     -4.838688      4.158693
  H     -10.116122     -3.594535      4.796446
  H     -10.167873     -5.199970      5.556364
  H      -9.177494     -4.646823      2.677697
  H      -9.248638     -6.235083      3.451452
  H      -7.699337     -5.377178      5.243345
  H      -8.112580     -2.827697      3.832086
  H      -6.428456     -3.194151      3.713897
  H      -6.845588     -3.696986      6.348789
  H      -6.935114     -0.928346      3.953114
  H      -6.056673      1.291061      4.538307
  H      -5.334512      1.822323      6.857448
  H      -4.873061      1.376007      9.102348
  H      -6.446231     -2.180139      8.066330
  H      -0.834637     -4.533264      6.216232
  H      -1.295767     -3.842859      7.784818
  H      -0.234816     -2.937113      6.695478
  H      -2.508937     -1.967980      6.614230
  H      -2.074186     -2.634828      5.041401
  H      -4.410551     -2.929985      5.749234
  H      -3.296029     -4.862732      7.856784
  H      -4.201694     -3.351710      8.093718
  H      -5.355818     -5.381981      6.342694
  H      -4.843630     -4.666316      9.914212
  H      -5.956119     -5.976871     11.693708
  H      -7.624657     -7.729239     11.142842
  H      -8.894223     -9.104093      9.745180
  H      -7.053245     -6.888621      6.939826
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438490326110
  N      -3.910103     -4.254388      1.670144
  C      -3.442026     -5.452381      0.971038
  C      -3.082373     -6.513386      2.007975
  N      -4.138454     -6.588891      3.060909
  C      -5.310630     -7.407265      2.625792
  C      -6.570447     -7.007142      3.393950
  N      -6.644353     -5.554248      3.413030
  Mo     -4.902472     -4.615026      3.358862
  N      -3.786997     -4.714789      4.992809
  C      -2.913310     -5.894903      5.094777
  C      -3.583780     -7.057316      4.371430
  H      -2.733429     -6.201707      6.142024
  H      -1.914950     -5.700480      4.655242
  H      -4.436530     -7.407929      4.970148
  H      -2.894663     -7.907316      4.219093
  H      -7.437256     -7.476919      2.890749
  H      -6.552901     -7.429671      4.423227
  H      -5.458975     -7.196051      1.557725
  H      -5.094020     -8.484932      2.742497
  H      -2.537074     -5.262393      0.365101
  H      -4.199479     -5.853066      0.265261
  H      -2.154110     -6.212931      2.513124
  H      -2.926697     -7.507975      1.552927
  C      -1.893170     -1.178951      0.557418
  C      -2.183281     -2.667381      0.753624
  C      -3.669675     -2.967886      1.024857
  C      -4.518946     -2.823355     -0.258742
  N      -5.950533     -2.852732     -0.011224
  C      -6.603647     -1.780888      0.580543
  C      -6.076582     -0.472896      0.604747
  C      -6.816241      0.565655      1.170454
  C      -8.077364      0.353616      1.726045
  C      -8.601395     -0.949168      1.714204
  S     -10.184476     -1.341808      2.412817
  C      -7.873902     -1.999104      1.153713
  C     -10.213047     -4.663558      4.581909
  C      -9.113518     -5.155173      3.642895
  C      -7.703022     -4.938320      4.211946
  C      -7.356560     -3.435370      4.345096
  N      -7.234701     -2.993794      5.707421
  C      -6.758941     -1.718905      5.980411
  C      -6.639036     -0.726133      4.987749
  C      -6.136786      0.530593      5.329410
  C      -5.731803      0.830783      6.628643
  C      -5.846684     -0.162089      7.617232
  S      -5.343987      0.104746      9.298622
  C      -6.363600     -1.417092      7.299722
  C      -1.110184     -3.609125      6.719009
  C      -2.313896     -2.919012      6.072457
  C      -3.652947     -3.684175      6.025198
  C      -4.075813     -4.208027      7.412515
  N      -5.329331     -4.932964      7.265189
  C      -5.878369     -5.673675      8.299949
  C      -5.565406     -5.420544      9.650034
  C      -6.194565     -6.156395     10.654545
  C      -7.130388     -7.147526     10.361031
  C      -7.435881     -7.408884      9.015577
  S      -8.607494     -8.648387      8.526815
  C      -6.814121     -6.683460      7.998513
  H      -0.819192     -0.999582      0.405055
  H      -2.209094     -0.599335      1.438357
  H      -2.420819     -0.769067     -0.316642
  H      -1.606973     -3.046955      1.613038
  H      -1.838041     -3.230415     -0.130560
  H      -4.033903     -2.206770      1.739781
  H      -4.267164     -1.899335     -0.797809
  H      -4.279561     -3.652441     -0.942559
  H      -6.259837     -3.749689      0.362411
  H      -5.090105     -0.263203      0.194458
  H      -6.391479      1.571592      1.183928
  H      -8.638414      1.176310      2.169511
  H     -10.383957     -0.147286      3.015321
  H      -8.279987     -3.013607      1.160457
  H     -11.209195     -4.832118      4.148651
  H     -10.117840     -3.586822      4.784148
  H     -10.169891     -5.190354      5.547517
  H      -9.176780     -4.641276      2.669114
  H      -9.251227     -6.229922      3.442950
  H      -7.703079     -5.374991      5.236174
  H      -8.114502     -2.822820      3.830414
  H      -6.430834     -3.188354      3.711626
  H      -6.847302     -3.699052      6.344321
  H      -6.932825     -0.923508      3.958062
  H      -6.050616      1.292375      4.551503
  H      -5.333128      1.815720      6.873904
  H      -4.877909      1.361675      9.119184
  H      -6.454471     -2.188171      8.068542
  H      -0.838710     -4.543080      6.209427
  H      -1.293506     -3.846940      7.777006
  H      -0.231734     -2.948092      6.683235
  H      -2.504450     -1.971886      6.605788
  H      -2.072773     -2.641558      5.033096
  H      -4.408851     -2.932218      5.740111
  H      -3.296613     -4.857905      7.854553
  H      -4.202685     -3.346226      8.086638
  H      -5.357344     -5.380286      6.342115
  H      -4.841727     -4.648349      9.909049
  H      -5.947966     -5.950906     11.698198
  H      -7.614023     -7.708974     11.160904
  H      -8.883494     -9.094573      9.773259
  H      -7.053438     -6.891309      6.952151
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438501161470
  N      -3.913498     -4.253802      1.670554
  C      -3.442715     -5.451241      0.971944
  C      -3.079298     -6.510386      2.009151
  N      -4.134322     -6.588046      3.062985
  C      -5.304739     -7.409004      2.627934
  C      -6.564928     -7.011167      3.396322
  N      -6.641034     -5.558428      3.415154
  Mo     -4.901718     -4.615491      3.360934
  N      -3.785274     -4.713744      4.994838
  C      -2.909219     -5.892436      5.095820
  C      -3.577789     -7.055937      4.372714
  H      -2.727829     -6.199191      6.142789
  H      -1.911688     -5.695569      4.655528
  H      -4.429496     -7.408392      4.971856
  H      -2.887004     -7.904408      4.219476
  H      -7.431196     -7.482336      2.893569
  H      -6.546274     -7.433109      4.425827
  H      -5.453654     -7.197879      1.559934
  H      -5.085770     -8.486160      2.744498
  H      -2.538864     -5.259454      0.365058
  H      -4.200092     -5.853912      0.267199
  H      -2.151413     -6.207056      2.513330
  H      -2.921337     -7.504861      1.554669
  C      -1.898552     -1.180874      0.546113
  C      -2.188609     -2.668571      0.748029
  C      -3.674028     -2.967790      1.023734
  C      -4.527037     -2.824810     -0.257142
  N      -5.957666     -2.851977     -0.004464
  C      -6.606486     -1.777507      0.586846
  C      -6.074822     -0.471336      0.607673
  C      -6.810280      0.570536      1.172938
  C      -8.070839      0.363640      1.731205
  C      -8.598681     -0.937748      1.723832
  S     -10.182630     -1.322828      2.424960
  C      -7.875647     -1.991112      1.164266
  C     -10.209682     -4.674175      4.588620
  C      -9.110274     -5.163221      3.648211
  C      -7.699376     -4.944187      4.215516
  C      -7.353815     -3.440855      4.346421
  N      -7.232544     -2.996357      5.707885
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  C      -6.640404     -0.730051      4.982154
  C      -6.140082      0.528454      5.319978
  C      -5.734181      0.832619      6.618044
  C      -5.845899     -0.158060      7.609141
  S      -5.340697      0.113797      9.289044
  C      -6.361027     -1.414740      7.295462
  C      -1.108353     -3.607855      6.726515
  C      -2.311272     -2.919246      6.076732
  C      -3.650308     -3.684439      6.028337
  C      -4.073546     -4.210380      7.414761
  N      -5.329043     -4.931711      7.265544
  C      -5.881028     -5.673753      8.298129
  C      -5.569592     -5.425570      9.649510
  C      -6.203095     -6.162494     10.650569
  C      -7.141569     -7.149804     10.352370
  C      -7.445265     -7.406181      9.005351
  S      -8.620039     -8.640637      8.511073
  C      -6.819325     -6.679920      7.991580
  H      -0.825467     -1.002459      0.386546
  H      -2.208601     -0.598616      1.427408
  H      -2.431223     -0.772718     -0.325728
  H      -1.609953     -3.044564      1.607446
  H      -1.845272     -3.234580     -0.134975
  H      -4.035480     -2.205861      1.739262
  H      -4.276992     -1.901586     -0.798343
  H      -4.289837     -3.655820     -0.939856
  H      -6.266267     -3.747914      0.372174
  H      -5.087947     -0.266347      0.195971
  H      -6.382240      1.575139      1.184008
  H      -8.629388      1.189369      2.172172
  H     -10.378095     -0.125323      3.022906
  H      -8.284040     -3.004660      1.175731
  H     -11.205873     -4.841710      4.155118
  H     -10.114487     -3.598030      4.793666
  H     -10.166495     -5.203747      5.552806
  H      -9.175995     -4.649692      2.674425
  H      -9.246388     -6.238173      3.448096
  H      -7.697825     -5.380169      5.239904
  H      -8.112212     -2.830162      3.830222
  H      -6.428014     -3.194613      3.712543
  H      -6.846420     -3.700163      6.347214
  H      -6.934412     -0.930505      3.953048
  H      -6.056385      1.288508      4.540125
  H      -5.337016      1.818877      6.860421
  H      -4.878642      1.371660      9.105887
  H      -6.449743     -2.184191      8.066221
  H      -0.834054     -4.541375      6.217726
  H      -1.294530     -3.845956      7.784029
  H      -0.230852     -2.945435      6.693369
  H      -2.502879     -1.971433      6.608466
  H      -2.068425     -2.642835      5.037482
  H      -4.406239     -2.931843      5.744950
  H      -3.296185     -4.863077      7.855750
  H      -4.198367     -3.349641      8.090648
  H      -5.356043     -5.379565      6.342498
  H      -4.843845     -4.656524      9.912112
  H      -5.957793     -5.960787     11.695282
  H      -7.628666     -7.712290     11.149379
  H      -8.901496     -9.088028      9.755844
  H      -7.057036     -6.883601      6.944036
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438501886217
  N      -3.913620     -4.253422      1.671490
  C      -3.442921     -5.450819      0.972849
  C      -3.079897     -6.510157      2.009997
  N      -4.134974     -6.587692      3.063788
  C      -5.305502     -7.408640      2.628877
  C      -6.565730     -7.010599      3.397207
  N      -6.641760     -5.557849      3.415691
  Mo     -4.902322     -4.615118      3.361717
  N      -3.786088     -4.713330      4.995795
  C      -2.909951     -5.891950      5.096727
  C      -3.578481     -7.055468      4.373577
  H      -2.728547     -6.198705      6.143702
  H      -1.912436     -5.694986      4.656438
  H      -4.430231     -7.407865      4.972697
  H      -2.887748     -7.903996      4.220420
  H      -7.432018     -7.481805      2.894521
  H      -6.547127     -7.432299      4.426819
  H      -5.454389     -7.197693      1.560838
  H      -5.086592     -8.485792      2.745621
  H      -2.538895     -5.259115      0.366188
  H      -4.200184     -5.853299      0.267872
  H      -2.151944     -6.207138      2.514231
  H      -2.922156     -7.504623      1.555410
  C      -1.898731     -1.180143      0.548460
  C      -2.188701     -2.667949      0.749654
  C      -3.674204     -2.967497      1.024755
  C      -4.526634     -2.824571     -0.256477
  N      -5.957510     -2.851902     -0.004782
  C      -6.607061     -1.777726      0.586330
  C      -6.076180     -0.471214      0.607013
  C      -6.812659      0.570479      1.171253
  C      -8.073606      0.363102      1.728505
  C      -8.600711     -0.938574      1.721204
  S     -10.185011     -1.324256      2.421228
  C      -7.876565     -1.991800      1.162812
  C     -10.209956     -4.671692      4.589362
  C      -9.110937     -5.161893      3.649088
  C      -7.699841     -4.943136      4.215973
  C      -7.353583     -3.439885      4.345957
  N      -7.231553     -2.994683      5.707135
  C      -6.755736     -1.719149      5.975940
  C      -6.637762     -0.729271      4.979955
  C      -6.136262      0.528993      5.316910
  C      -5.729773      0.833572      6.614699
  C      -5.842138     -0.156426      7.606397
  S      -5.336332      0.115936      9.286042
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  C      -1.109667     -3.606772      6.727806
  C      -2.312984     -2.918477      6.078383
  C      -3.651595     -3.684386      6.029584
  C      -4.074612     -4.211238      7.415723
  N      -5.329596     -4.933388      7.266198
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  C      -6.202583     -6.166346     10.650690
  C      -7.140099     -7.154448     10.352053
  C      -7.443519     -7.410550      9.004931
  S      -8.617022     -8.645937      8.510013
  C      -6.818223     -6.683269      7.991512
  H      -0.825667     -1.001599      0.388891
  H      -2.208743     -0.598357      1.430078
  H      -2.431500     -0.771570     -0.323129
  H      -1.610304     -3.044254      1.609108
  H      -1.845031     -3.233590     -0.133456
  H      -4.036127     -2.205717      1.740184
  H      -4.276310     -1.901331     -0.797545
  H      -4.288882     -3.655676     -0.939224
  H      -6.266397     -3.748061      0.371067
  H      -5.089208     -0.265845      0.195754
  H      -6.385261      1.575356      1.182206
  H      -8.632983      1.188697      2.168671
  H     -10.381399     -0.126801      3.018966
  H      -8.284450     -3.005539      1.174294
  H     -11.206275     -4.838877      4.156009
  H     -10.114106     -3.595477      4.793768
  H     -10.167034     -5.200707      5.553882
  H      -9.176643     -4.648890      2.675017
  H      -9.247592     -6.236896      3.449639
  H      -7.698098     -5.378689      5.240564
  H      -8.111836     -2.829099      3.829649
  H      -6.427806     -3.194411      3.711815
  H      -6.845496     -3.698334      6.346651
  H      -6.932176     -0.930070      3.951055
  H      -6.052088      1.288503      4.536576
  H      -5.331704      1.819626      6.856429
  H      -4.872526      1.373017      9.101937
  H      -6.447550     -2.181748      8.064852
  H      -0.834703     -4.539732      6.218340
  H      -1.295789     -3.845799      7.785220
  H      -0.232592     -2.943759      6.695223
  H      -2.505080     -1.971038      6.610610
  H      -2.070312     -2.641420      5.039258
  H      -4.407918     -2.932085      5.746406
  H      -3.296869     -4.863660      7.856464
  H      -4.199971     -3.350875      8.091996
  H      -5.356295     -5.380902      6.342917
  H      -4.844775     -4.658783      9.912888
  H      -5.957530     -5.964792     11.695488
  H      -7.626675     -7.717736     11.148815
  H      -8.898341     -9.093963      9.754586
  H      -7.055806     -6.886760      6.943894
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438502106108
  N      -3.914634     -4.253941      1.671031
  C      -3.444307     -5.451632      0.972701
  C      -3.081178     -6.510646      2.010151
  N      -4.136037     -6.587620      3.064199
  C      -5.306632     -7.408797      2.629920
  C      -6.566675     -7.010476      3.398390
  N      -6.642619     -5.557718      3.416557
  Mo     -4.903291     -4.614878      3.361476
  N      -3.786621     -4.712412      4.995265
  C      -2.910471     -5.890998      5.096465
  C      -3.579252     -7.054830      4.374081
  H      -2.728684     -6.197261      6.143517
  H      -1.913110     -5.694260      4.655724
  H      -4.430877     -7.406903      4.973570
  H      -2.888619     -7.903476      4.221135
  H      -7.433097     -7.481734      2.895984
  H      -6.547902     -7.431958      4.428085
  H      -5.455784     -7.198339      1.561822
  H      -5.087646     -8.485887      2.747098
  H      -2.540406     -5.260276      0.365740
  H      -4.201798     -5.854271      0.268061
  H      -2.153058     -6.207590      2.514049
  H      -2.923721     -7.505313      1.555902
  C      -1.897246     -1.181650      0.549668
  C      -2.188119     -2.669273      0.750911
  C      -3.674045     -2.968133      1.024550
  C      -4.525215     -2.824802     -0.257427
  N      -5.956334     -2.851649     -0.006910
  C      -6.605638     -1.777633      0.584797
  C      -6.074464     -0.471249      0.605984
  C      -6.810551      0.570332      1.170924
  C      -8.071412      0.362949      1.728387
  C      -8.598789     -0.938608      1.720634
  S     -10.183020     -1.324271      2.420838
  C      -7.875001     -1.991735      1.161568
  C     -10.211295     -4.671430      4.588486
  C      -9.111831     -5.161431      3.648620
  C      -7.701022     -4.942849      4.216282
  C      -7.354811     -3.439615      4.346537
  N      -7.232763     -2.994777      5.707838
  C      -6.757081     -1.719275      5.977042
  C      -6.639160     -0.729092      4.981353
  C      -6.137753      0.529107      5.318692
  C      -5.731338      0.833345      6.616582
  C      -5.843683     -0.156950      7.607989
  S      -5.338012      0.114966      9.287747
  C      -6.359847     -1.413330      7.294792
  C      -1.109965     -3.605136      6.725634
  C      -2.313805     -2.916940      6.077090
  C      -3.652201     -3.683218      6.028795
  C      -4.074771     -4.209976      7.415087
  N      -5.329503     -4.932650      7.265822
  C      -5.879944     -5.676254      8.298091
  C      -5.568185     -5.428619      9.649490
  C      -6.200105     -6.167199     10.650334
  C      -7.137325     -7.155622     10.351855
  C      -7.441419     -7.411337      9.004812
  S      -8.614627     -8.647089      8.510098
  C      -6.817042     -6.683376      7.991321
  H      -0.823918     -1.003663      0.391256
  H      -2.207954     -0.599503      1.430802
  H      -2.428842     -0.773038     -0.322616
  H      -1.610852     -3.045663      1.611088
  H      -1.843765     -3.235303     -0.131684
  H      -4.036281     -2.206215      1.739682
  H      -4.274119     -1.901621     -0.798237
  H      -4.287170     -3.655935     -0.940053
  H      -6.265788     -3.747891      0.368257
  H      -5.087565     -0.265905      0.194526
  H      -6.382947      1.575115      1.182246
  H      -8.630486      1.188447      2.169120
  H     -10.379165     -0.126932      3.018891
  H      -8.283050     -3.005412      1.172786
  H     -11.207410     -4.838222      4.154516
  H     -10.115347     -3.595316      4.793391
  H     -10.168984     -5.200849      5.552807
  H      -9.177016     -4.648112      2.674680
  H      -9.248433     -6.236370      3.448805
  H      -7.699843     -5.378386      5.240888
  H      -8.113097     -2.828728      3.830398
  H      -6.429030     -3.194022      3.712495
  H      -6.846707     -3.698604      6.347157
  H      -6.933529     -0.929620      3.952388
  H      -6.053591      1.288845      4.538578
  H      -5.333347      1.819356      6.858613
  H      -4.874216      1.372107      9.104024
  H      -6.448942     -2.182441      8.065846
  H      -0.834892     -4.537711      6.215510
  H      -1.295526     -3.844830      7.782993
  H      -0.233140     -2.941792      6.693035
  H      -2.505866     -1.969688      6.609666
  H      -2.071770     -2.639581      5.037898
  H      -4.408789     -2.931195      5.745607
  H      -3.296700     -4.862055      7.855770
  H      -4.200309     -3.349570      8.091273
  H      -5.356205     -5.379960      6.342421
  H      -4.843418     -4.658728      9.912314
  H      -5.954559     -5.965918     11.695068
  H      -7.623165     -7.719453     11.148683
  H      -8.895077     -9.095654      9.754673
  H      -7.055205     -6.886490      6.943760
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438502469558
  N      -3.918012     -4.255220      1.670084
  C      -3.448214     -5.453238      0.972093
  C      -3.084186     -6.511673      2.009903
  N      -4.138174     -6.587911      3.064897
  C      -5.308836     -7.409890      2.632294
  C      -6.568467     -7.011220      3.401263
  N      -6.644543     -5.558466      3.418518
  Mo     -4.905683     -4.615147      3.361319
  N      -3.787677     -4.711063      4.994268
  C      -2.911063     -5.889305      5.095509
  C      -3.580232     -7.053895      4.374771
  H      -2.727954     -6.194680      6.142587
  H      -1.914265     -5.692609      4.653475
  H      -4.431365     -7.405531      4.975225
  H      -2.889635     -7.902608      4.222024
  H      -7.435132     -7.482870      2.899649
  H      -6.549038     -7.432072      4.431189
  H      -5.458831     -7.200623      1.564082
  H      -5.089380     -8.486771      2.750456
  H      -2.544805     -5.262260      0.364270
  H      -4.206242     -5.856367      0.268314
  H      -2.155596     -6.208393      2.512786
  H      -2.927237     -7.506639      1.556120
  C      -1.894397     -1.184393      0.555551
  C      -2.187549     -2.671711      0.755643
  C      -3.674563     -2.969167      1.025146
  C      -4.522323     -2.823770     -0.258705
  N      -5.954128     -2.849445     -0.011659
  C      -6.603098     -1.776362      0.582097
  C      -6.071190     -0.470303      0.605700
  C      -6.806702      0.570657      1.172460
  C      -8.067757      0.362923      1.729410
  C      -8.595799     -0.938323      1.719420
  S     -10.180274     -1.324404      2.418870
  C      -7.872481     -1.990897      1.158634
  C     -10.214300     -4.671502      4.586152
  C      -9.113779     -5.161363      3.647424
  C      -7.703639     -4.943018      4.216834
  C      -7.357390     -3.439773      4.347034
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  C      -6.640888     -0.729488      4.982071
  C      -6.139063      0.528525      5.319475
  C      -5.732698      0.832624      6.617410
  C      -5.845518     -0.157665      7.608773
  S      -5.340022      0.114028      9.288623
  C      -6.362097     -1.413863      7.295516
  C      -1.110607     -3.601824      6.721687
  C      -2.315385     -2.914159      6.074328
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  C      -4.075233     -4.207307      7.413889
  N      -5.329853     -4.930476      7.265241
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  C      -5.565076     -5.428509      9.648816
  C      -6.194871     -6.168556     10.649931
  C      -7.131322     -7.157824     10.351896
  C      -7.436949     -7.412798      9.005053
  S      -8.609284     -8.649618      8.510925
  C      -6.814759     -6.683283      7.991335
  H      -0.820446     -1.007710      0.399911
  H      -2.206590     -0.602122      1.436075
  H      -2.423248     -0.774852     -0.317959
  H      -1.613284     -3.048977      1.617445
  H      -1.841319     -3.238031     -0.126033
  H      -4.037754     -2.207474      1.740068
  H      -4.269066     -1.900332     -0.798085
  H      -4.283633     -3.654259     -0.941720
  H      -6.265426     -3.746300      0.360410
  H      -5.084184     -0.264846      0.194514
  H      -6.378632      1.575215      1.185596
  H      -8.626390      1.187931      2.171621
  H     -10.376183     -0.127738      3.018354
  H      -8.280975     -3.004423      1.168306
  H     -11.209903     -4.836797      4.150450
  H     -10.117658     -3.595707      4.792436
  H     -10.173926     -5.202047      5.549920
  H      -9.177780     -4.647662      2.673606
  H      -9.250239     -6.236229      3.447143
  H      -7.703772     -5.378094      5.241636
  H      -8.115726     -2.828872      3.830970
  H      -6.431647     -3.194140      3.713006
  H      -6.849284     -3.699017      6.347627
  H      -6.935191     -0.929903      3.953065
  H      -6.054526      1.288204      4.539345
  H      -5.334390      1.818485      6.859515
  H      -4.875637      1.370970      9.105009
  H      -6.451394     -2.182935      8.066577
  H      -0.834841     -4.533565      6.210412
  H      -1.295461     -3.842862      7.778871
  H      -0.234444     -2.937590      6.689437
  H      -2.507443     -1.967025      6.607111
  H      -2.074429     -2.636688      5.034917
  H      -4.410458     -2.929733      5.743758
  H      -3.296812     -4.859038      7.854473
  H      -4.200694     -3.346712      8.089840
  H      -5.356103     -5.377554      6.341686
  H      -4.840878     -4.657963      9.911294
  H      -5.948205     -5.967776     11.694499
  H      -7.615389     -7.722921     11.148909
  H      -8.888411     -9.098678      9.755619
  H      -7.054273     -6.885615      6.943931
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438503444773
  N      -3.920646     -4.255925      1.669754
  C      -3.450941     -5.454026      0.971936
  C      -3.086028     -6.512023      2.009930
  N      -4.139319     -6.587999      3.065654
  C      -5.309970     -7.410682      2.634251
  C      -6.569385     -7.011892      3.403558
  N      -6.645792     -5.559156      3.419964
  Mo     -4.907348     -4.615381      3.361631
  N      -3.788401     -4.710075      4.994056
  C      -2.911234     -5.887911      5.095203
  C      -3.580419     -7.053096      4.375453
  H      -2.727229     -6.192779      6.142275
  H      -1.914833     -5.690978      4.652371
  H      -4.431120     -7.404666      4.976564
  H      -2.889649     -7.901681      4.222772
  H      -7.436148     -7.484045      2.902585
  H      -6.549396     -7.432142      4.433712
  H      -5.460584     -7.202278      1.565960
  H      -5.090076     -8.487395      2.753109
  H      -2.547943     -5.263078      0.363492
  H      -4.209292     -5.857603      0.268764
  H      -2.157144     -6.208408      2.512065
  H      -2.929252     -7.507148      1.556430
  C      -1.893198     -1.185904      0.560039
  C      -2.187776     -2.673073      0.759036
  C      -3.675459     -2.969748      1.025888
  C      -4.521041     -2.822887     -0.259129
  N      -5.953300     -2.847735     -0.014432
  C      -6.602154     -1.775308      0.580610
  C      -6.069796     -0.469444      0.605835
  C      -6.805155      0.571152      1.173413
  C      -8.066501      0.363230      1.729654
  C      -8.594925     -0.937836      1.718206
  S     -10.179711     -1.324176      2.416814
  C      -7.871711     -1.990095      1.156655
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  C      -9.114993     -5.161441      3.647327
  C      -7.705148     -4.943187      4.217494
  C      -7.358678     -3.439917      4.347162
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  C      -6.640525     -0.729885      4.981136
  C      -6.137900      0.527950      5.318009
  C      -5.731476      0.832383      6.615846
  C      -5.845084     -0.157381      7.607646
  S      -5.339558      0.114704      9.287427
  C      -6.362487     -1.413374      7.294924
  C      -1.111308     -3.599700      6.720424
  C      -2.316556     -2.912409      6.073515
  C      -3.654243     -3.679892      6.026660
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  N      -5.330406     -4.929387      7.264979
  C      -5.877550     -5.675572      8.297246
  C      -5.563881     -5.429129      9.648402
  C      -6.192387     -6.170432     10.649402
  C      -7.127980     -7.160484     10.351250
  C      -7.434107     -7.414901      9.004414
  S      -8.605347     -8.652676      8.510085
  C      -6.813216     -6.684080      7.990844
  H      -0.818867     -1.009993      0.406146
  H      -2.206299     -0.603775      1.440334
  H      -2.420338     -0.775543     -0.314117
  H      -1.615389     -3.051085      1.621762
  H      -1.840368     -3.239367     -0.122193
  H      -4.039289     -2.208289      1.740752
  H      -4.266250     -1.899212     -0.797394
  H      -4.281840     -3.653007     -0.942533
  H      -6.266010     -3.745085      0.355156
  H      -5.082612     -0.263938      0.195087
  H      -6.376809      1.575574      1.187764
  H      -8.625020      1.187965      2.172522
  H     -10.375432     -0.128090      3.017515
  H      -8.280493     -3.003518      1.165327
  H     -11.211331     -4.835585      4.148756
  H     -10.118708     -3.595599      4.792191
  H     -10.176745     -5.202233      5.548926
  H      -9.178357     -4.647879      2.673395
  H      -9.251489     -6.236325      3.447167
  H      -7.705907     -5.377737      5.242519
  H      -8.116980     -2.829103      3.830923
  H      -6.432990     -3.194506      3.712969
  H      -6.850489     -3.698661      6.347784
  H      -6.934804     -0.930581      3.952179
  H      -6.052766      1.287182      4.537508
  H      -5.332526      1.818083      6.857552
  H      -4.874363      1.371279      9.103343
  H      -6.452294     -2.182024      8.066347
  H      -0.834845     -4.530818      6.208382
  H      -1.296040     -3.841753      7.777445
  H      -0.235627     -2.934803      6.688758
  H      -2.508818     -1.965405      6.606457
  H      -2.076011     -2.634748      5.034058
  H      -4.411605     -2.928803      5.743110
  H      -3.297311     -4.857657      7.853959
  H      -4.201271     -3.345371      8.089434
  H      -5.356143     -5.376390      6.341310
  H      -4.840357     -4.657986      9.910983
  H      -5.945379     -5.970026     11.693960
  H      -7.610985     -7.726627     11.148166
  H      -8.883869     -9.102373      9.754686
  H      -7.053211     -6.885887      6.943446
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438503596312
  N      -3.923010     -4.256350      1.669616
  C      -3.453287     -5.454426      0.971773
  C      -3.087459     -6.512129      2.009784
  N      -4.140105     -6.588093      3.066175
  C      -5.310757     -7.411334      2.635730
  C      -6.569994     -7.012545      3.405375
  N      -6.646756     -5.559834      3.421093
  Mo     -4.908667     -4.615649      3.362051
  N      -3.788858     -4.709496      4.993992
  C      -2.911202     -5.886984      5.094935
  C      -3.580322     -7.052600      4.375807
  H      -2.726542     -6.191591      6.141971
  H      -1.915098     -5.689767      4.651557
  H      -4.430602     -7.404302      4.977441
  H      -2.889307     -7.900971      4.223030
  H      -7.436816     -7.485186      2.904956
  H      -6.549483     -7.432308      4.435712
  H      -5.461923     -7.203538      1.567400
  H      -5.090502     -8.487921      2.755047
  H      -2.550732     -5.263320      0.362737
  H      -4.211961     -5.858343      0.269153
  H      -2.158351     -6.208149      2.511285
  H      -2.930727     -7.507335      1.556446
  C      -1.892456     -1.186800      0.564292
  C      -2.188164     -2.673889      0.762100
  C      -3.676373     -2.969973      1.026806
  C      -4.520255     -2.821648     -0.259143
  N      -5.952849     -2.846079     -0.016349
  C      -6.601840     -1.774356      0.579776
  C      -6.069285     -0.468589      0.606637
  C      -6.804838      0.571554      1.174767
  C      -8.066584      0.363294      1.729975
  C      -8.595147     -0.937695      1.717027
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  C      -7.871696     -1.989559      1.155011
  C     -10.217189     -4.670892      4.584759
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  C      -7.706254     -4.943375      4.218012
  C      -7.359452     -3.440099      4.346979
  N      -7.236843     -2.994368      5.707996
  C      -6.759389     -1.719279      5.976167
  C      -6.639406     -0.730286      4.979548
  C      -6.135848      0.527360      5.315758
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  C      -5.843694     -0.156944      7.605788
  S      -5.337922      0.115623      9.285416
  C      -6.362080     -1.412696      7.293734
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  C      -3.654799     -3.679203      6.026479
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  N      -5.330885     -4.928693      7.264996
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  C      -5.563355     -5.429586      9.648329
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  C      -7.432074     -7.416689      9.004003
  S      -8.602328     -8.655284      8.509412
  C      -6.812041     -6.684918      7.990580
  H      -0.817774     -1.011418      0.412249
  H      -2.206667     -0.604914      1.444350
  H      -2.417888     -0.775692     -0.310541
  H      -1.617240     -3.052686      1.625452
  H      -1.839830     -3.239950     -0.118917
  H      -4.040670     -2.208786      1.741739
  H      -4.264217     -1.897584     -0.796145
  H      -4.280513     -3.651267     -0.943006
  H      -6.266643     -3.743954      0.350946
  H      -5.081871     -0.262827      0.196572
  H      -6.376374      1.575910      1.190333
  H      -8.625288      1.187711      2.173195
  H     -10.376632     -0.128780      3.015557
  H      -8.280626     -3.002935      1.162604
  H     -11.212393     -4.834839      4.147645
  H     -10.119601     -3.595288      4.791629
  H     -10.178663     -5.201892      5.548355
  H      -9.178715     -4.648300      2.673205
  H      -9.252491     -6.236486      3.447455
  H      -7.707471     -5.377388      5.243254
  H      -8.117670     -2.829366      3.830492
  H      -6.433840     -3.195069      3.712499
  H      -6.851028     -3.698138      6.347585
  H      -6.933748     -0.931314      3.950675
  H      -6.050102      1.286081      4.534830
  H      -5.329522      1.817695      6.854626
  H      -4.872026      1.371852      9.100747
  H      -6.452520     -2.180858      8.065569
  H      -0.834766     -4.529059      6.207777
  H      -1.296549     -3.840854      7.777105
  H      -0.236450     -2.932918      6.688853
  H      -2.509866     -1.964469      6.606291
  H      -2.076880     -2.633583      5.033848
  H      -4.412281     -2.928265      5.742838
  H      -3.297769     -4.856921      7.853830
  H      -4.201686     -3.344566      8.089280
  H      -5.356255     -5.375755      6.341315
  H      -4.840433     -4.657926      9.911055
  H      -5.943908     -5.971617     11.693759
  H      -7.608142     -7.729427     11.147677
  H      -8.880194     -9.105756      9.753879
  H      -7.052124     -6.886500      6.943161
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438503832695
  N      -3.924866     -4.256588      1.669433
  C      -3.455013     -5.454575      0.971486
  C      -3.088413     -6.512079      2.009448
  N      -4.140585     -6.588168      3.066317
  C      -5.311234     -7.411776      2.636487
  C      -6.570366     -7.013070      3.406381
  N      -6.647493     -5.560389      3.421607
  Mo     -4.909644     -4.615871      3.362275
  N      -3.789125     -4.709192      4.993810
  C      -2.911138     -5.886439      5.094594
  C      -3.580155     -7.052329      4.375779
  H      -2.726138     -6.190928      6.141609
  H      -1.915194     -5.688996      4.650953
  H      -4.430105     -7.404235      4.977762
  H      -2.888899     -7.900483      4.222868
  H      -7.437196     -7.486144      2.906375
  H      -6.549442     -7.432476      4.436854
  H      -5.462790     -7.204325      1.568147
  H      -5.090731     -8.488285      2.756040
  H      -2.552834     -5.263195      0.361999
  H      -4.213928     -5.858736      0.269278
  H      -2.159184     -6.207740      2.510509
  H      -2.931603     -7.507317      1.556209
  C      -1.891877     -1.187356      0.567796
  C      -2.188470     -2.674418      0.764426
  C      -3.677074     -2.970040      1.027517
  C      -4.519682     -2.820425     -0.259156
  N      -5.952503     -2.844706     -0.017805
  C      -6.601726     -1.773630      0.579187
  C      -6.069122     -0.467903      0.607494
  C      -6.804949      0.571779      1.176093
  C      -8.067005      0.363115      1.730438
  C      -8.595581     -0.937857      1.716134
  S     -10.181166     -1.325196      2.412310
  C      -7.871850     -1.989297      1.153666
  C     -10.217923     -4.670801      4.584704
  C      -9.116587     -5.161820      3.647562
  C      -7.706954     -4.943637      4.218328
  C      -7.359944     -3.440344      4.346777
  N      -7.237185     -2.994183      5.707644
  C      -6.759097     -1.719192      5.975297
  C      -6.638435     -0.730715      4.978269
  C      -6.134155      0.526780      5.313990
  C      -5.727446      0.831878      6.611573
  C      -5.842601     -0.156738      7.604345
  S      -5.336657      0.116192      9.283857
  C      -6.361780     -1.412282      7.292785
  C      -1.111955     -3.597716      6.720059
  C      -2.317533     -2.910998      6.073086
  C      -3.655008     -3.678860      6.026198
  C      -4.076460     -4.204728      7.413168
  N      -5.331148     -4.928170      7.264913
  C      -5.876964     -5.675630      8.297062
  C      -5.563318     -5.429316      9.648262
  C      -6.190527     -6.171956     10.649062
  C      -7.124813     -7.163220     10.350697
  C      -7.430884     -7.417493      9.003836
  S      -8.600449     -8.656683      8.509130
  C      -6.811238     -6.685326      7.990443
  H      -0.816866     -1.012313      0.417684
  H      -2.207366     -0.605749      1.447582
  H      -2.415603     -0.775614     -0.307759
  H      -1.618598     -3.054002      1.628128
  H      -1.839490     -3.240114     -0.116574
  H      -4.041692     -2.209090      1.742548
  H      -4.262654     -1.895892     -0.794861
  H      -4.279358     -3.649540     -0.943480
  H      -6.267092     -3.743067      0.347528
  H      -5.081520     -0.261787      0.198063
  H      -6.376432      1.576098      1.192747
  H      -8.625912      1.187186      2.174045
  H     -10.377488     -0.130145      3.014873
  H      -8.280830     -3.002664      1.160305
  H     -11.213096     -4.834996      4.147609
  H     -10.120404     -3.595109      4.791149
  H     -10.179416     -5.201416      5.548517
  H      -9.179118     -4.648873      2.673253
  H      -9.253219     -6.236803      3.447973
  H      -7.708281     -5.377318      5.243706
  H      -8.118114     -2.829699      3.830091
  H      -6.434436     -3.195503      3.712017
  H      -6.851256     -3.697823      6.347330
  H      -6.932801     -0.931989      3.949452
  H      -6.047901      1.285114      4.532743
  H      -5.327103      1.817243      6.852353
  H      -4.870500      1.372268      9.098811
  H      -6.452824     -2.180070      8.064921
  H      -0.834807     -4.528490      6.207762
  H      -1.296768     -3.840238      7.777063
  H      -0.236707     -2.932239      6.688760
  H      -2.510262     -1.964101      6.606059
  H      -2.077039     -2.633140      5.033662
  H      -4.412434     -2.927886      5.742497
  H      -3.298037     -4.856481      7.853672
  H      -4.201848     -3.343976      8.088926
  H      -5.356402     -5.375492      6.341333
  H      -4.840852     -4.657241      9.911032
  H      -5.943578     -5.971671     11.693657
  H      -7.606835     -7.730351     11.147504
  H      -8.877552     -9.107914      9.753495
  H      -7.051130     -6.887071      6.943012
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438503853154
  N      -3.926251     -4.256741      1.669121
  C      -3.456391     -5.454670      0.971002
  C      -3.089246     -6.512095      2.008867
  N      -4.141075     -6.588286      3.066087
  C      -5.311762     -7.412061      2.636658
  C      -6.570786     -7.013410      3.406768
  N      -6.648121     -5.560748      3.421739
  Mo     -4.910386     -4.616033      3.362215
  N      -3.789290     -4.709139      4.993362
  C      -2.911164     -5.886289      5.094034
  C      -3.580190     -7.052300      4.375394
  H      -2.725985     -6.190713      6.141037
  H      -1.915305     -5.688761      4.650239
  H      -4.429907     -7.404347      4.977626
  H      -2.888808     -7.900325      4.222323
  H      -7.437644     -7.486734      2.907038
  H      -6.549579     -7.432626      4.437314
  H      -5.463606     -7.204768      1.568329
  H      -5.091138     -8.488537      2.756292
  H      -2.554523     -5.263068      0.361149
  H      -4.215554     -5.858910      0.269120
  H      -2.159923     -6.207528      2.509619
  H      -2.932400     -7.507350      1.555676
  C      -1.890944     -1.187829      0.570736
  C      -2.188369     -2.674853      0.766410
  C      -3.677326     -2.969979      1.028059
  C      -4.518825     -2.819165     -0.259276
  N      -5.951823     -2.843566     -0.019116
  C      -6.601390     -1.773139      0.578642
  C      -6.068962     -0.467367      0.608212
  C      -6.805156      0.571775      1.177318
  C      -8.067407      0.362535      1.730990
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  S     -10.181549     -1.326579      2.410821
  C      -7.871651     -1.989452      1.152592
  C     -10.218535     -4.670770      4.584539
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  C      -7.707533     -4.943847      4.218404
  C      -7.360388     -3.440555      4.346650
  N      -7.237526     -2.994259      5.707466
  C      -6.759096     -1.719326      5.974926
  C      -6.638113     -0.731041      4.977766
  C      -6.133446      0.526350      5.313327
  C      -5.726640      0.831473      6.610868
  C      -5.842149     -0.156952      7.603795
  S      -5.336017      0.116018      9.283237
  C      -6.361762     -1.412353      7.292396
  C      -1.111945     -3.597420      6.719497
  C      -2.317579     -2.910883      6.072425
  C      -3.655080     -3.678744      6.025660
  C      -4.076413     -4.204365      7.412774
  N      -5.331133     -4.927825      7.264801
  C      -5.876715     -5.675242      8.297135
  C      -5.563084     -5.428550      9.648272
  C      -6.190035     -6.171167     10.649239
  C      -7.124073     -7.162745     10.351116
  C      -7.430101     -7.417412      9.004329
  S      -8.599432     -8.656941      8.509934
  C      -6.810673     -6.685303      7.990739
  H      -0.815590     -1.013093      0.422735
  H      -2.207910     -0.606357      1.450083
  H      -2.412824     -0.775652     -0.305714
  H      -1.619423     -3.055098      1.630433
  H      -1.838812     -3.240261     -0.114550
  H      -4.042183     -2.209235      1.743192
  H      -4.261061     -1.894106     -0.793688
  H      -4.277926     -3.647689     -0.944038
  H      -6.266847     -3.742368      0.344695
  H      -5.081269     -0.260737      0.199262
  H      -6.376760      1.576132      1.194876
  H      -8.626627      1.186201      2.174950
  H     -10.378521     -0.131839      3.013789
  H      -8.280487     -3.002887      1.158408
  H     -11.213699     -4.835523      4.147627
  H     -10.121337     -3.594945      4.790434
  H     -10.179783     -5.200886      5.548615
  H      -9.179469     -4.649114      2.673181
  H      -9.253837     -6.236952      3.448051
  H      -7.708930     -5.377402      5.243833
  H      -8.118537     -2.829919      3.829905
  H      -6.434963     -3.195772      3.711703
  H      -6.851435     -3.697856      6.347112
  H      -6.932511     -0.932353      3.948967
  H      -6.046942      1.284554      4.531983
  H      -5.325944      1.816731      6.851501
  H      -4.869906      1.372099      9.098112
  H      -6.453163     -2.180019      8.064609
  H      -0.834960     -4.528443      6.207565
  H      -1.296610     -3.839458      7.776657
  H      -0.236658     -2.932017      6.687746
  H      -2.510377     -1.963935      6.605291
  H      -2.077090     -2.633104      5.032978
  H      -4.412470     -2.927726      5.741978
  H      -3.297970     -4.856014      7.853383
  H      -4.201808     -3.343442      8.088309
  H      -5.356512     -5.375457      6.341393
  H      -4.840823     -4.656214      9.910842
  H      -5.943105     -5.970621     11.693789
  H      -7.605958     -7.729773     11.148079
  H      -8.875478     -9.108808      9.754306
  H      -7.050437     -6.887431      6.943354
101
Coordinates from ORCA-job /scratch/magstr/orcajob__5658512-21Mw/orca E -7074.438504196017
  N      -3.926665     -4.256632      1.668915
  C      -3.456735     -5.454494      0.970671
  C      -3.089424     -6.511927      2.008448
  N      -4.141198     -6.588271      3.065707
  C      -5.311881     -7.412032      2.636248
  C      -6.570907     -7.013468      3.406400
  N      -6.648353     -5.560815      3.421366
  Mo     -4.910618     -4.616017      3.362030
  N      -3.789346     -4.709229      4.993042
  C      -2.911222     -5.886384      5.093658
  C      -3.580234     -7.052358      4.374930
  H      -2.726114     -6.190848      6.140660
  H      -1.915341     -5.688821      4.649926
  H      -4.429894     -7.404508      4.977181
  H      -2.888813     -7.900333      4.221747
  H      -7.437749     -7.486868      2.906710
  H      -6.549635     -7.432665      4.436956
  H      -5.463761     -7.204661      1.567940
  H      -5.091237     -8.488515      2.755790
  H      -2.554965     -5.262722      0.360741
  H      -4.215963     -5.858710      0.268853
  H      -2.160122     -6.207253      2.509177
  H      -2.932469     -7.507159      1.555239
  C      -1.890449     -1.187894      0.571673
  C      -2.188182     -2.674900      0.767083
  C      -3.677264     -2.969813      1.028197
  C      -4.518347     -2.818540     -0.259394
  N      -5.951391     -2.843166     -0.019616
  C      -6.601213     -1.773001      0.578316
  C      -6.069011     -0.467147      0.608239
  C      -6.805434      0.571746      1.177502
  C      -8.067684      0.362169      1.731039
  C      -8.595779     -0.938996      1.715297
  S     -10.181501     -1.327457      2.410516
  C      -7.871466     -1.989676      1.152154
  C     -10.218523     -4.670972      4.585039
  C      -9.117345     -5.162147      3.647837
  C      -7.707589     -4.944013      4.218343
  C      -7.360475     -3.440717      4.346639
  N      -7.237590     -2.994488      5.707475
  C      -6.759190     -1.719537      5.974956
  C      -6.638338     -0.731203      4.977837
  C      -6.133714      0.526200      5.313426
  C      -5.726824      0.831269      6.610952
  C      -5.842199     -0.157209      7.603845
  S      -5.335918      0.115704      9.283249
  C      -6.361778     -1.412614      7.292417
  C      -1.111825     -3.597700      6.719238
  C      -2.317381     -2.911159      6.072027
  C      -3.654967     -3.678916      6.025341
  C      -4.076148     -4.204557      7.412491
  N      -5.330858     -4.928013      7.264710
  C      -5.876625     -5.675028      8.297240
  C      -5.563052     -5.427966      9.648319
  C      -6.190184     -6.170191     10.649462
  C      -7.124368     -7.161697     10.351565
  C      -7.430311     -7.416745      9.004834
  S      -8.599925     -8.656130      8.510745
  C      -6.810672     -6.685074      7.991057
  H      -0.814908     -1.013236      0.424944
  H      -2.208405     -0.606361      1.450625
  H      -2.411243     -0.775712     -0.305417
  H      -1.619555     -3.055321      1.631240
  H      -1.838388     -3.240231     -0.113833
  H      -4.042204     -2.209147      1.743366
  H      -4.260402     -1.893155     -0.793133
  H      -4.277020     -3.646803     -0.944380
  H      -6.266395     -3.742141      0.343773
  H      -5.081320     -0.260228      0.199430
  H      -6.377185      1.576160      1.195316
  H      -8.627082      1.185631      2.175151
  H     -10.378448     -0.133040      3.014125
  H      -8.280092     -3.003195      1.157804
  H     -11.213799     -4.836440      4.148646
  H     -10.121746     -3.594997      4.790340
  H     -10.179130     -5.200577      5.549376
  H      -9.179857     -4.649308      2.673464
  H      -9.254040     -6.237144      3.448341
  H      -7.708722     -5.377669      5.243734
  H      -8.118674     -2.830094      3.829951
  H      -6.435114     -3.195802      3.711624
  H      -6.851341     -3.698082      6.347034
  H      -6.932792     -0.932472      3.949045
  H      -6.047312      1.284460      4.532125
  H      -5.326149      1.816534      6.851600
  H      -4.870128      1.371913      9.098187
  H      -6.453143     -2.180340      8.064577
  H      -0.835246     -4.529124      6.207815
  H      -1.296349     -3.839034      7.776578
  H      -0.236341     -2.932585      6.686892
  H      -2.510117     -1.964124      6.604761
  H      -2.076842     -2.633530      5.032552
  H      -4.412319     -2.927802      5.741824
  H      -3.297645     -4.856148      7.853080
  H      -4.201519     -3.343591      8.087980
  H      -5.356547     -5.375926      6.341447
  H      -4.840679     -4.655666      9.910686
  H      -5.943298     -5.969387     11.693974
  H      -7.606463     -7.728349     11.148668
  H      -8.875346     -9.108290      9.755150
  H      -7.050293     -6.887567      6.943710
