93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.164157207569
  N      -2.803650      1.032255      5.633869
  Mo     -3.949111      2.563545      4.625113
  N      -5.346031      2.759240      6.322002
  C      -5.044464      3.653011      7.415921
  C      -4.076353      2.974597      8.409719
  N      -2.790551      2.710763      7.811609
  C      -2.200798      1.404197      7.963465
  C      -1.751389      0.835314      6.594758
  C      -1.873026      3.823762      7.772907
  C      -1.455783      4.170681      6.321193
  N      -2.585069      4.036195      5.440093
  H      -0.851838      1.353595      6.249288
  H      -1.519669     -0.232036      6.703628
  H      -1.330656      1.426049      8.634807
  H      -2.944413      0.723713      8.383275
  H      -1.061665      5.194560      6.292426
  H      -0.674070      3.486596      5.977629
  H      -2.360841      4.700687      8.205876
  H      -0.965971      3.611947      8.353353
  H      -5.959566      3.930595      7.961153
  H      -4.587780      4.566001      7.021194
  H      -4.532478      2.032278      8.721170
  H      -3.987097      3.620337      9.296127
  C      -4.259795     -4.151200      7.696958
  C      -5.671384     -3.743874      7.263021
  C      -5.692153     -3.389314      5.804099
  C      -5.847570     -4.377685      4.837068
  C      -5.827595     -4.063876      3.489247
  C      -5.625715     -2.757716      3.084222
  C      -5.442089     -1.758381      4.036072
  C      -5.217885     -0.364292      3.586284
  O      -5.735176      0.063603      2.538182
  N      -4.405782      0.435148      4.310653
  C      -3.450300      0.029241      5.132928
  C      -5.499873     -2.079160      5.390635
  C      -0.606876      8.337296      0.419430
  C      -0.739390      8.372124      1.944799
  C      -2.180652      8.254808      2.347616
  C      -2.994298      9.381681      2.412973
  C      -4.338408      9.271171      2.723428
  C      -4.893817      8.030043      2.980522
  C      -4.088958      6.895919      2.945634
  C      -4.701145      5.558334      3.188417
  O      -5.671696      5.188206      2.508047
  N      -4.169782      4.749570      4.130046
  C      -3.116956      5.072993      4.888494
  C      -2.740348      7.013143      2.619395
  C     -10.747872     -3.408088      6.902167
  C      -9.289977     -3.472061      6.437297
  C      -9.054153     -2.503157      5.314869
  C      -9.408484     -2.837801      4.012133
  C      -9.275047     -1.924594      2.981521
  C      -8.786241     -0.656983      3.238727
  C      -8.398647     -0.315425      4.528463
  C      -7.878416      1.049884      4.792380
  O      -8.318345      2.044662      4.164994
  N      -6.885596      1.136817      5.662075
  C      -6.510740      2.197480      6.353033
  C      -8.536001     -1.239317      5.556983
  H      -3.919247     -5.006135      7.118923
  H      -3.562194     -3.331254      7.541567
  H      -4.255248     -4.417197      8.750546
  H      -6.353042     -4.573929      7.447974
  H      -5.997561     -2.885679      7.852701
  H      -5.997906     -5.400917      5.145772
  H      -5.966436     -4.836945      2.749645
  H      -5.599177     -2.488213      2.038641
  H      -3.165197     -1.019892      5.284000
  H      -5.434937     -1.282421      6.119924
  H       0.437712      8.423516      0.132659
  H      -1.000156      7.402031      0.026166
  H      -1.162132      9.157074     -0.029096
  H      -0.167691      7.547037      2.372857
  H      -0.330071      9.311503      2.318427
  H      -2.570096     10.352973      2.209090
  H      -4.960839     10.151653      2.761983
  H      -5.942930      7.923069      3.214685
  H      -2.746049      6.097481      5.015090
  H      -2.132463      6.119550      2.550215
  H     -11.418315     -3.654163      6.082826
  H     -10.989184     -2.406060      7.250127
  H     -10.913848     -4.110204      7.715005
  H      -9.066132     -4.483714      6.097545
  H      -8.634543     -3.229073      7.273206
  H      -9.799248     -3.822730      3.805178
  H      -9.556646     -2.194448      1.974684
  H      -8.680259      0.076698      2.450752
  H      -7.238551      2.554118      7.110515
  H      -8.245171     -0.949027      6.557170
  N      -2.694421      2.452234      2.907480
  H      -1.715553      2.637314      3.121777
  H      -2.955166      3.121726      2.184878
  H      -2.716056      1.535873      2.462312
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.180535254710
  N      -2.740177      1.015395      5.696769
  Mo     -3.899319      2.533257      4.685004
  N      -5.295862      2.749327      6.358510
  C      -4.981685      3.648885      7.460061
  C      -4.020099      2.972484      8.467882
  N      -2.723231      2.701945      7.885679
  C      -2.130894      1.393499      8.033617
  C      -1.679681      0.834732      6.659726
  C      -1.799731      3.813203      7.824409
  C      -1.382755      4.130138      6.364370
  N      -2.520605      4.002859      5.482674
  H      -0.776943      1.357628      6.315257
  H      -1.441672     -0.236109      6.763624
  H      -1.256623      1.413248      8.708958
  H      -2.875806      0.706812      8.454053
  H      -0.978401      5.153050      6.315341
  H      -0.600875      3.434304      6.030390
  H      -2.282988      4.704799      8.245358
  H      -0.888885      3.607809      8.411909
  H      -5.899410      3.937214      7.997372
  H      -4.516664      4.561963      7.068269
  H      -4.479509      2.028719      8.787213
  H      -3.939407      3.628572      9.353459
  C      -4.163928     -4.164879      7.828676
  C      -5.581975     -3.725671      7.426401
  C      -5.653457     -3.401200      5.956669
  C      -5.883221     -4.402617      5.007120
  C      -5.922215     -4.103879      3.646227
  C      -5.706421     -2.801548      3.209252
  C      -5.443668     -1.792625      4.141535
  C      -5.208396     -0.402583      3.661414
  O      -5.744968      0.030791      2.633337
  N      -4.366728      0.405662      4.386348
  C      -3.397329     -0.001149      5.206871
  C      -5.442460     -2.098948      5.508959
  C      -0.688311      8.346795      0.302531
  C      -0.802831      8.402551      1.835387
  C      -2.236156      8.258810      2.279512
  C      -3.080243      9.372605      2.348225
  C      -4.422862      9.234458      2.693765
  C      -4.947493      7.978514      2.982179
  C      -4.113197      6.857018      2.945322
  C      -4.698833      5.505653      3.216496
  O      -5.675714      5.110904      2.571241
  N      -4.129948      4.706059      4.177314
  C      -3.061696      5.044971      4.923718
  C      -2.765932      7.003520      2.587854
  C     -10.710060     -3.545554      6.685871
  C      -9.277229     -3.523890      6.128187
  C      -9.113778     -2.447067      5.085602
  C      -9.523114     -2.668770      3.765177
  C      -9.440315     -1.659703      2.808188
  C      -8.951495     -0.406734      3.158262
  C      -8.508812     -0.177102      4.464184
  C      -7.962123      1.161393      4.821001
  O      -8.417891      2.201164      4.288358
  N      -6.916691      1.186370      5.659203
  C      -6.495798      2.202724      6.389631
  C      -8.597643     -1.194523      5.418325
  H      -3.861096     -5.051481      7.258846
  H      -3.439968     -3.363437      7.627210
  H      -4.126077     -4.407533      8.897797
  H      -6.291002     -4.531154      7.659511
  H      -5.867265     -2.839607      8.010241
  H      -6.052557     -5.426766      5.341255
  H      -6.126596     -4.889239      2.919884
  H      -5.742764     -2.542489      2.153088
  H      -3.120079     -1.052427      5.370002
  H      -5.322905     -1.291239      6.231280
  H       0.358116      8.453942     -0.008329
  H      -1.067938      7.389897     -0.077288
  H      -1.273350      9.152325     -0.156882
  H      -0.198317      7.595300      2.271829
  H      -0.403732      9.361718      2.191870
  H      -2.679540     10.360234      2.118568
  H      -5.069538     10.109886      2.734511
  H      -5.997759      7.851953      3.240885
  H      -2.693904      6.074213      5.041715
  H      -2.129530      6.118595      2.518472
  H     -11.432883     -3.732248      5.882637
  H     -10.955682     -2.580884      7.147005
  H     -10.816866     -4.332325      7.443066
  H      -9.048723     -4.501397      5.680907
  H      -8.569514     -3.348324      6.950031
  H      -9.912685     -3.648111      3.484191
  H      -9.760813     -1.847598      1.784056
  H      -8.878367      0.397146      2.427992
  H      -7.206614      2.580904      7.151878
  H      -8.255904     -0.993920      6.434990
  N      -2.667973      2.402931      2.918363
  H      -1.676595      2.583902      3.109949
  H      -2.945322      3.074260      2.193021
  H      -2.710286      1.476648      2.477817
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.188239321722
  N      -2.701905      1.014831      5.713399
  Mo     -3.854292      2.524983      4.693042
  N      -5.273232      2.753714      6.299750
  C      -4.978612      3.655113      7.414044
  C      -4.044223      2.980832      8.451715
  N      -2.725771      2.705580      7.918074
  C      -2.138048      1.392558      8.064614
  C      -1.655226      0.845045      6.695975
  C      -1.796606      3.814364      7.853446
  C      -1.346904      4.104103      6.398038
  N      -2.473528      3.986831      5.497332
  H      -0.744091      1.369297      6.373628
  H      -1.415620     -0.228536      6.795250
  H      -1.277790      1.403248      8.762226
  H      -2.894242      0.702676      8.465298
  H      -0.929952      5.123516      6.337699
  H      -0.562061      3.398867      6.088260
  H      -2.284146      4.716823      8.251980
  H      -0.897940      3.616994      8.466961
  H      -5.911531      3.946500      7.923354
  H      -4.504547      4.570564      7.036973
  H      -4.508968      2.035539      8.765969
  H      -3.994198      3.643619      9.337384
  C      -4.162219     -4.182664      7.806987
  C      -5.585242     -3.753839      7.405222
  C      -5.670158     -3.417832      5.935913
  C      -5.917257     -4.408279      4.972577
  C      -5.967741     -4.090684      3.611094
  C      -5.738171     -2.782764      3.183880
  C      -5.451438     -1.786173      4.127168
  C      -5.192763     -0.396243      3.646027
  O      -5.697249      0.051241      2.619261
  N      -4.330900      0.406215      4.394273
  C      -3.363449     -0.010007      5.222172
  C      -5.450957     -2.109530      5.496269
  C      -0.657391      8.398315      0.332342
  C      -0.810910      8.458927      1.863516
  C      -2.248076      8.283522      2.291958
  C      -3.124001      9.379250      2.342973
  C      -4.472736      9.209510      2.671974
  C      -4.973938      7.939172      2.958491
  C      -4.109419      6.835031      2.938239
  C      -4.674421      5.471037      3.202580
  O      -5.638371      5.051628      2.569302
  N      -4.082519      4.678618      4.182411
  C      -3.013416      5.034206      4.928423
  C      -2.755648      7.014891      2.604117
  C     -10.682227     -3.523957      6.778877
  C      -9.264650     -3.497566      6.179341
  C      -9.124332     -2.443351      5.107668
  C      -9.560658     -2.691635      3.795680
  C      -9.503148     -1.696035      2.814428
  C      -9.013350     -0.429266      3.130248
  C      -8.540468     -0.175431      4.425887
  C      -7.983227      1.168587      4.750158
  O      -8.455126      2.199536      4.225942
  N      -6.906613      1.209155      5.572643
  C      -6.497158      2.212581      6.312224
  C      -8.602429     -1.178892      5.402978
  H      -3.845850     -5.067319      7.232723
  H      -3.441010     -3.371341      7.607030
  H      -4.114910     -4.431163      8.878878
  H      -6.293341     -4.564719      7.640688
  H      -5.879446     -2.871820      7.997706
  H      -6.095192     -5.438822      5.297074
  H      -6.189306     -4.869152      2.876302
  H      -5.785354     -2.511935      2.127073
  H      -3.102900     -1.063690      5.398543
  H      -5.319586     -1.313282      6.233741
  H       0.395862      8.530655      0.039435
  H      -1.005236      7.428237     -0.056520
  H      -1.252723      9.188910     -0.149761
  H      -0.191573      7.670507      2.322243
  H      -0.438531      9.430473      2.226598
  H      -2.742330     10.379401      2.113796
  H      -5.141593     10.073756      2.700233
  H      -6.028922      7.790269      3.200238
  H      -2.652351      6.067202      5.045578
  H      -2.089448      6.145972      2.552316
  H     -11.430673     -3.735856      5.999510
  H     -10.930343     -2.550044      7.229364
  H     -10.764915     -4.298049      7.558412
  H      -9.032322     -4.486259      5.749682
  H      -8.533953     -3.302128      6.980328
  H      -9.953963     -3.681878      3.541625
  H      -9.845397     -1.908259      1.798021
  H      -8.959275      0.362050      2.380666
  H      -7.205316      2.610966      7.064586
  H      -8.237797     -0.959891      6.411846
  N      -2.628285      2.379057      2.881671
  H      -1.631054      2.553992      3.056433
  H      -2.916090      3.049878      2.157460
  H      -2.689853      1.448879      2.447436
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.193399346822
  N      -2.671593      1.005352      5.738784
  Mo     -3.820724      2.506587      4.716724
  N      -5.248585      2.751304      6.256679
  C      -4.967130      3.651166      7.378690
  C      -4.057927      2.978732      8.438864
  N      -2.725254      2.703031      7.948105
  C      -2.141971      1.388419      8.093819
  C      -1.635328      0.845555      6.732697
  C      -1.796069      3.811444      7.877415
  C      -1.320717      4.079446      6.426814
  N      -2.437259      3.965084      5.514558
  H      -0.720425      1.369464      6.424682
  H      -1.392429     -0.227594      6.831520
  H      -1.294798      1.393218      8.807573
  H      -2.906136      0.698624      8.479435
  H      -0.894697      5.094973      6.356124
  H      -0.534790      3.368632      6.137115
  H      -2.289797      4.719421      8.255382
  H      -0.908882      3.625507      8.511378
  H      -5.910067      3.948610      7.865258
  H      -4.483732      4.566066      7.012862
  H      -4.525576      2.033499      8.748961
  H      -4.034125      3.647053      9.321635
  C      -4.120154     -4.203827      7.818757
  C      -5.541692     -3.757563      7.437766
  C      -5.651571     -3.420148      5.971232
  C      -5.941960     -4.402438      5.010568
  C      -6.022761     -4.078413      3.651749
  C      -5.780719     -2.773172      3.222136
  C      -5.449652     -1.785522      4.161185
  C      -5.179332     -0.402546      3.668066
  O      -5.671662      0.054445      2.646761
  N      -4.302864      0.396636      4.426684
  C      -3.338874     -0.024963      5.255680
  C      -5.418428     -2.114558      5.528393
  C      -0.674005      8.400147      0.342524
  C      -0.843063      8.467505      1.869917
  C      -2.277224      8.268404      2.295491
  C      -3.175519      9.347190      2.336054
  C      -4.522926      9.153340      2.660212
  C      -5.001932      7.874901      2.950091
  C      -4.115057      6.787433      2.941193
  C      -4.660851      5.416540      3.206588
  O      -5.617867      4.971489      2.590683
  N      -4.045606      4.637955      4.199361
  C      -2.976943      5.011845      4.937246
  C      -2.763007      6.992461      2.615487
  C     -10.597672     -3.532779      6.764728
  C      -9.209899     -3.468192      6.106162
  C      -9.124449     -2.395245      5.048232
  C      -9.601841     -2.626524      3.747268
  C      -9.590057     -1.613084      2.781426
  C      -9.106940     -0.343801      3.101204
  C      -8.593413     -0.106415      4.384491
  C      -8.038987      1.236660      4.714993
  O      -8.517536      2.271113      4.219637
  N      -6.918036      1.264980      5.495365
  C      -6.498112      2.233849      6.253976
  C      -8.608012     -1.127778      5.345189
  H      -3.820604     -5.093504      7.242724
  H      -3.390350     -3.403557      7.605601
  H      -4.055205     -4.451391      8.889865
  H      -6.259813     -4.555179      7.688836
  H      -5.817135     -2.872231      8.035065
  H      -6.132771     -5.430153      5.336040
  H      -6.280524     -4.850294      2.922175
  H      -5.858278     -2.498245      2.168368
  H      -3.095367     -1.079890      5.447077
  H      -5.256393     -1.326795      6.268787
  H       0.378232      8.551242      0.055516
  H      -0.999282      7.422046     -0.046308
  H      -1.279403      9.175410     -0.152416
  H      -0.210441      7.697128      2.341902
  H      -0.489606      9.446889      2.231955
  H      -2.812217     10.353084      2.103016
  H      -5.206762     10.005691      2.681004
  H      -6.055647      7.708731      3.184684
  H      -2.622624      6.047333      5.048672
  H      -2.076172      6.139515      2.573506
  H     -11.377404     -3.745291      6.016381
  H     -10.846812     -2.572920      7.244407
  H     -10.635694     -4.321597      7.532863
  H      -8.974200     -4.445629      5.652148
  H      -8.447421     -3.277747      6.879130
  H      -9.989224     -3.617965      3.489589
  H      -9.963020     -1.815648      1.774106
  H      -9.089052      0.459780      2.363173
  H      -7.194188      2.663484      6.999278
  H      -8.209574     -0.923996      6.344228
  N      -2.610336      2.340975      2.859167
  H      -1.609113      2.507661      3.011742
  H      -2.910328      3.009420      2.139390
  H      -2.694821      1.409054      2.435377
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.197219808602
  N      -2.640545      1.004299      5.738648
  Mo     -3.780740      2.502910      4.720225
  N      -5.225498      2.744875      6.182683
  C      -4.973405      3.641301      7.315503
  C      -4.094467      2.968340      8.399816
  N      -2.745008      2.697012      7.961167
  C      -2.165970      1.381203      8.102919
  C      -1.624363      0.847399      6.751669
  C      -1.818490      3.806887      7.902267
  C      -1.306576      4.067818      6.463762
  N      -2.404261      3.956913      5.531296
  H      -0.704392      1.373533      6.467061
  H      -1.377611     -0.224601      6.849889
  H      -1.338713      1.377678      8.839100
  H      -2.940016      0.689256      8.462985
  H      -0.873695      5.080732      6.397565
  H      -0.516078      3.355676      6.194368
  H      -2.324555      4.714816      8.262255
  H      -0.948644      3.629525      8.561654
  H      -5.929851      3.937369      7.775344
  H      -4.483376      4.559604      6.968033
  H      -4.566140      2.021355      8.696640
  H      -4.105374      3.637047      9.282416
  C      -4.134285     -4.213544      7.770038
  C      -5.552251     -3.775467      7.375765
  C      -5.649393     -3.421393      5.913231
  C      -5.935529     -4.390574      4.939370
  C      -6.011859     -4.049326      3.586192
  C      -5.763335     -2.741068      3.174307
  C      -5.427809     -1.766963      4.125555
  C      -5.138979     -0.387258      3.637958
  O      -5.598982      0.080546      2.608651
  N      -4.261801      0.402848      4.418850
  C      -3.307510     -0.026244      5.251876
  C      -5.409413     -2.111342      5.487560
  C      -0.668831      8.430506      0.386754
  C      -0.857450      8.499331      1.909253
  C      -2.290521      8.275543      2.321410
  C      -3.209210      9.336245      2.349745
  C      -4.555077      9.117787      2.659435
  C      -5.012903      7.831794      2.945047
  C      -4.105229      6.762206      2.949613
  C      -4.630980      5.384314      3.209415
  O      -5.577550      4.915058      2.598348
  N      -4.000666      4.617039      4.210023
  C      -2.940984      5.003830      4.950803
  C      -2.755314      6.992381      2.640117
  C     -10.605850     -3.433148      6.893789
  C      -9.225433     -3.411842      6.222708
  C      -9.133121     -2.388160      5.119777
  C      -9.620282     -2.669160      3.833886
  C      -9.609096     -1.696925      2.828643
  C      -9.121874     -0.417521      3.093486
  C      -8.594325     -0.131900      4.359460
  C      -8.037966      1.223580      4.630481
  O      -8.521776      2.242390      4.122755
  N      -6.888811      1.275115      5.384981
  C      -6.490753      2.232852      6.150987
  C      -8.601301     -1.114855      5.358066
  H      -3.817639     -5.093850      7.190212
  H      -3.408231     -3.406950      7.574677
  H      -4.078892     -4.471568      8.838172
  H      -6.268378     -4.578582      7.611813
  H      -5.843814     -2.900347      7.979704
  H      -6.131553     -5.420522      5.250775
  H      -6.271373     -4.810879      2.847855
  H      -5.841477     -2.453496      2.125014
  H      -3.080163     -1.082859      5.451175
  H      -5.251236     -1.336745      6.241380
  H       0.382532      8.600373      0.111078
  H      -0.970788      7.446779     -0.004529
  H      -1.281414      9.191825     -0.119261
  H      -0.215319      7.745057      2.393290
  H      -0.524658      9.484431      2.274075
  H      -2.863023     10.347539      2.118747
  H      -5.253385      9.957257      2.671454
  H      -6.065605      7.647049      3.165853
  H      -2.595799      6.041087      5.067257
  H      -2.049958      6.155543      2.608214
  H     -11.395295     -3.668755      6.163858
  H     -10.842636     -2.452531      7.334485
  H     -10.646977     -4.187248      7.694577
  H      -9.001302     -4.410183      5.812012
  H      -8.453904     -3.200534      6.979507
  H     -10.016347     -3.666454      3.620173
  H      -9.991386     -1.939475      1.834655
  H      -9.110959      0.355983      2.324568
  H      -7.191848      2.688034      6.875925
  H      -8.192979     -0.875862      6.344416
  N      -2.573074      2.334445      2.828529
  H      -1.569959      2.495849      2.967167
  H      -2.883258      3.004015      2.115801
  H      -2.673869      1.402877      2.410384
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.200026117431
  N      -2.619602      0.997208      5.746404
  Mo     -3.755069      2.495267      4.734897
  N      -5.212572      2.742554      6.142185
  C      -4.977151      3.633290      7.282629
  C      -4.118095      2.957634      8.380282
  N      -2.757405      2.691693      7.978472
  C      -2.181955      1.374971      8.116144
  C      -1.618497      0.843073      6.773016
  C      -1.834799      3.804367      7.923454
  C      -1.295408      4.058379      6.493137
  N      -2.376992      3.947418      5.544376
  H      -0.696398      1.371097      6.501135
  H      -1.366890     -0.226618      6.876283
  H      -1.368112      1.365412      8.866240
  H      -2.962512      0.682626      8.459664
  H      -0.855029      5.067977      6.431174
  H      -0.503594      3.342222      6.241018
  H      -2.351366      4.712100      8.267124
  H      -0.977664      3.636865      8.600943
  H      -5.940202      3.931039      7.727344
  H      -4.481314      4.552852      6.947978
  H      -4.593213      2.009573      8.666267
  H      -4.153511      3.624990      9.262944
  C      -4.121244     -4.228765      7.748011
  C      -5.540447     -3.783978      7.372096
  C      -5.651615     -3.417482      5.914374
  C      -5.962337     -4.376685      4.940323
  C      -6.048620     -4.028239      3.591220
  C      -5.784490     -2.723258      3.184147
  C      -5.426560     -1.757872      4.135930
  C      -5.118223     -0.384906      3.646259
  O      -5.558127      0.083353      2.606392
  N      -4.242400      0.400210      4.432553
  C      -3.292912     -0.031117      5.265911
  C      -5.400451     -2.108306      5.494210
  C      -0.676813      8.428972      0.405682
  C      -0.873306      8.507590      1.925066
  C      -2.304891      8.267941      2.330111
  C      -3.237098      9.315211      2.345060
  C      -4.580394      9.080714      2.646738
  C      -5.021949      7.791336      2.936223
  C      -4.100078      6.735328      2.955180
  C      -4.607992      5.354001      3.220308
  O      -5.552551      4.867290      2.616521
  N      -3.965252      4.599210      4.220084
  C      -2.909195      4.992263      4.958684
  C      -2.753050      6.981534      2.654084
  C     -10.537797     -3.409171      6.920950
  C      -9.173459     -3.381652      6.221536
  C      -9.113865     -2.362655      5.113739
  C      -9.631226     -2.651077      3.842866
  C      -9.655398     -1.682227      2.837284
  C      -9.174012     -0.399026      3.087194
  C      -8.615424     -0.106010      4.336565
  C      -8.070996      1.256982      4.588603
  O      -8.569548      2.271089      4.093564
  N      -6.886033      1.314419      5.295204
  C      -6.493265      2.251498      6.080321
  C      -8.584545     -1.086535      5.334701
  H      -3.812664     -5.103977      7.158427
  H      -3.395264     -3.424292      7.552788
  H      -4.056481     -4.495668      8.812162
  H      -6.254548     -4.587071      7.609340
  H      -5.825089     -2.914896      7.986596
  H      -6.167146     -5.404579      5.248446
  H      -6.325623     -4.781986      2.852913
  H      -5.867825     -2.430344      2.137671
  H      -3.081247     -1.089174      5.474249
  H      -5.224782     -1.341759      6.251210
  H       0.372492      8.610393      0.134367
  H      -0.963773      7.439355      0.021165
  H      -1.296038      9.177125     -0.109369
  H      -0.223791      7.767435      2.419072
  H      -0.554860      9.498497      2.284481
  H      -2.903801     10.328558      2.109998
  H      -5.288996      9.910106      2.649100
  H      -6.072793      7.593396      3.149481
  H      -2.566990      6.030143      5.075078
  H      -2.036057      6.155793      2.632985
  H     -11.340283     -3.653560      6.210195
  H     -10.772556     -2.429340      7.361699
  H     -10.556145     -4.159039      7.724795
  H      -8.949638     -4.379780      5.811991
  H      -8.388150     -3.161663      6.959999
  H     -10.024105     -3.650800      3.641774
  H     -10.061278     -1.930452      1.855269
  H      -9.193598      0.373483      2.318282
  H      -7.197064      2.731836      6.785976
  H      -8.151415     -0.844059      6.308520
  N      -2.564869      2.316892      2.813947
  H      -1.558925      2.469607      2.933524
  H      -2.885740      2.987181      2.108216
  H      -2.686227      1.385606      2.403463
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.202450350717
  N      -2.593669      0.988664      5.736021
  Mo     -3.722721      2.489754      4.730053
  N      -5.208003      2.732996      6.090042
  C      -4.996270      3.617494      7.239101
  C      -4.156898      2.937456      8.349144
  N      -2.784340      2.679304      7.984278
  C      -2.210044      1.361927      8.117224
  C      -1.616258      0.835795      6.784360
  C      -1.866963      3.796415      7.943856
  C      -1.293081      4.052004      6.526678
  N      -2.351103      3.942004      5.553013
  H      -0.691687      1.369161      6.532261
  H      -1.359005     -0.231660      6.893579
  H      -1.412782      1.345991      8.884539
  H      -2.996950      0.666336      8.438698
  H      -0.847728      5.059936      6.478994
  H      -0.497292      3.333885      6.293597
  H      -2.397246      4.701529      8.272715
  H      -1.025246      3.636577      8.641948
  H      -5.967192      3.912248      7.668613
  H      -4.496709      4.540583      6.919417
  H      -4.635311      1.986695      8.619583
  H      -4.218194      3.599888      9.234111
  C      -4.134231     -4.246696      7.702316
  C      -5.550403     -3.796664      7.321699
  C      -5.651373     -3.419304      5.866206
  C      -5.971202     -4.370018      4.888138
  C      -6.052648     -4.014278      3.541168
  C      -5.771360     -2.711472      3.141815
  C      -5.401574     -1.754712      4.098023
  C      -5.068683     -0.386818      3.613000
  O      -5.481511      0.078239      2.557866
  N      -4.208785      0.395027      4.411624
  C      -3.267499     -0.036523      5.252244
  C      -5.383916     -2.111073      5.454106
  C      -0.665137      8.468266      0.441765
  C      -0.875716      8.549574      1.958985
  C      -2.307602      8.288333      2.349288
  C      -3.255707      9.320294      2.351201
  C      -4.597867      9.065028      2.637473
  C      -5.021606      7.769602      2.923653
  C      -4.083552      6.728879      2.956791
  C      -4.570708      5.340858      3.219623
  O      -5.510193      4.842751      2.612127
  N      -3.924120      4.593343      4.214609
  C      -2.876950      4.986675      4.963484
  C      -2.737725      6.995702      2.670549
  C     -10.534707     -3.320049      7.034329
  C      -9.172081     -3.330749      6.331149
  C      -9.112117     -2.355384      5.184901
  C      -9.639470     -2.689288      3.929878
  C      -9.669393     -1.758574      2.890288
  C      -9.186717     -0.468000      3.091251
  C      -8.615660     -0.131422      4.323512
  C      -8.074745      1.241382      4.520428
  O      -8.589813      2.240763      4.014842
  N      -6.866329      1.321650      5.190129
  C      -6.495038      2.253343      5.989282
  C      -8.574556     -1.075800      5.354578
  H      -3.824482     -5.117516      7.107758
  H      -3.405684     -3.442727      7.518153
  H      -4.077956     -4.521744      8.764426
  H      -6.266053     -4.600969      7.548001
  H      -5.838036     -2.932798      7.941620
  H      -6.188563     -5.396289      5.191490
  H      -6.339004     -4.760205      2.799080
  H      -5.850497     -2.411662      2.097306
  H      -3.068053     -1.096317      5.464770
  H      -5.202044     -1.350608      6.215365
  H       0.383346      8.664980      0.179728
  H      -0.933536      7.473028      0.059684
  H      -1.291333      9.204484     -0.080970
  H      -0.219305      7.821965      2.461562
  H      -0.576043      9.546140      2.317756
  H      -2.936254     10.338043      2.117888
  H      -5.319445      9.882635      2.630315
  H      -6.071231      7.554271      3.124110
  H      -2.539046      6.024980      5.088171
  H      -2.008180      6.181472      2.659144
  H     -11.340399     -3.585513      6.335655
  H     -10.760200     -2.322228      7.436702
  H     -10.555426     -4.037848      7.866259
  H      -8.956859     -4.345427      5.960754
  H      -8.383192     -3.087598      7.057886
  H     -10.036511     -3.694032      3.768515
  H     -10.083242     -2.040910      1.921311
  H      -9.215055      0.277748      2.296840
  H      -7.214641      2.749646      6.666630
  H      -8.131818     -0.800642      6.314842
  N      -2.539587      2.316429      2.795709
  H      -1.532018      2.464127      2.903996
  H      -2.868616      2.989585      2.097048
  H      -2.673835      1.386560      2.386966
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.204307843253
  N      -2.573440      0.976074      5.730069
  Mo     -3.692988      2.477071      4.720661
  N      -5.210092      2.728250      6.035708
  C      -5.019174      3.610317      7.190960
  C      -4.201425      2.927452      8.317413
  N      -2.816446      2.672866      7.986721
  C      -2.244699      1.355134      8.123832
  C      -1.619914      0.828064      6.802872
  C      -1.902738      3.793058      7.958500
  C      -1.293444      4.044142      6.552412
  N      -2.327800      3.932063      5.551800
  H      -0.690558      1.363737      6.569191
  H      -1.359707     -0.237572      6.921882
  H      -1.463178      1.336340      8.909438
  H      -3.039640      0.658810      8.427389
  H      -0.843930      5.050493      6.513938
  H      -0.492079      3.323145      6.341848
  H      -2.446695      4.697788      8.269656
  H      -1.075570      3.641967      8.679116
  H      -5.998542      3.906549      7.603551
  H      -4.511860      4.533937      6.882520
  H      -4.685299      1.975689      8.575630
  H      -4.285423      3.588011      9.203965
  C      -4.122343     -4.283047      7.651018
  C      -5.539358     -3.817036      7.290485
  C      -5.653790     -3.429163      5.838351
  C      -6.006291     -4.370552      4.859453
  C      -6.098734     -4.008016      3.514401
  C      -5.793211     -2.709014      3.118326
  C      -5.391802     -1.761118      4.075212
  C      -5.032090     -0.398675      3.589627
  O      -5.422688      0.063580      2.522158
  N      -4.181500      0.381159      4.396545
  C      -3.248521     -0.048546      5.246798
  C      -5.367023     -2.122943      5.430035
  C      -0.618759      8.522967      0.506153
  C      -0.869138      8.608964      2.018916
  C      -2.307061      8.315456      2.372817
  C      -3.281438      9.327315      2.347784
  C      -4.627068      9.042113      2.600567
  C      -5.027643      7.736358      2.879294
  C      -4.064263      6.715439      2.938712
  C      -4.528371      5.317268      3.194063
  O      -5.456842      4.806171      2.577707
  N      -3.882230      4.578279      4.190784
  C      -2.845691      4.974934      4.951887
  C      -2.714604      7.012006      2.685534
  C     -10.477632     -3.258089      7.149166
  C      -9.131503     -3.284932      6.408693
  C      -9.103375     -2.340754      5.232929
  C      -9.668554     -2.708248      4.000194
  C      -9.730289     -1.804249      2.937033
  C      -9.243656     -0.506798      3.092616
  C      -8.634665     -0.137627      4.301470
  C      -8.094747      1.243480      4.452052
  O      -8.638047      2.230640      3.952140
  N      -6.859969      1.342549      5.083372
  C      -6.506419      2.266131      5.897276
  C      -8.558896     -1.056395      5.355172
  H      -3.828112     -5.152559      7.046090
  H      -3.388045     -3.484692      7.464596
  H      -4.056932     -4.566144      8.710576
  H      -6.258953     -4.617548      7.518651
  H      -5.812615     -2.955468      7.920931
  H      -6.239786     -5.394579      5.160556
  H      -6.411246     -4.745835      2.771338
  H      -5.879011     -2.403814      2.075336
  H      -3.059317     -1.108411      5.471300
  H      -5.161687     -1.368852      6.193804
  H       0.433485      8.743945      0.270201
  H      -0.853733      7.516929      0.121355
  H      -1.252424      9.241892     -0.035312
  H      -0.205206      7.898798      2.540848
  H      -0.602078      9.616186      2.381841
  H      -2.979921     10.352958      2.120189
  H      -5.369178      9.844142      2.573248
  H      -6.079189      7.496818      3.053301
  H      -2.511128      6.014017      5.080101
  H      -1.964018      6.212945      2.694073
  H     -11.304219     -3.545713      6.477986
  H     -10.691707     -2.250135      7.529639
  H     -10.475274     -3.952200      8.002959
  H      -8.926213     -4.309231      6.060772
  H      -8.321625     -3.018140      7.108673
  H     -10.070410     -3.717849      3.875352
  H     -10.173470     -2.112017      1.985816
  H      -9.299984      0.220141      2.280532
  H      -7.241751      2.777155      6.548093
  H      -8.085173     -0.757068      6.296338
  N      -2.511734      2.300924      2.780353
  H      -1.503479      2.446219      2.880788
  H      -2.846477      2.972810      2.083471
  H      -2.654720      1.370313      2.377001
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.206265455372
  N      -2.548776      0.962483      5.721411
  Mo     -3.675970      2.468914      4.733783
  N      -5.207744      2.719430      6.035361
  C      -5.019845      3.592337      7.197206
  C      -4.204570      2.901224      8.318125
  N      -2.818086      2.654517      7.994902
  C      -2.243604      1.336764      8.121412
  C      -1.607396      0.816847      6.804109
  C      -1.909124      3.778727      7.972109
  C      -1.285261      4.034228      6.574838
  N      -2.306196      3.925101      5.561075
  H      -0.680012      1.358813      6.578015
  H      -1.341436     -0.247543      6.926236
  H      -1.466432      1.313579      8.910265
  H      -3.037763      0.635973      8.416084
  H      -0.833076      5.039794      6.548388
  H      -0.483743      3.312048      6.372345
  H      -2.460073      4.680335      8.277848
  H      -1.087471      3.633084      8.698791
  H      -5.997508      3.885727      7.611671
  H      -4.511961      4.519106      6.897201
  H      -4.687583      1.946056      8.566140
  H      -4.293400      3.553399      9.208849
  C      -4.158435     -4.271172      7.680174
  C      -5.574202     -3.820904      7.298576
  C      -5.671214     -3.437417      5.845471
  C      -6.012686     -4.380717      4.870798
  C      -6.088785     -4.021856      3.524329
  C      -5.775754     -2.725789      3.124395
  C      -5.384957     -1.775804      4.077635
  C      -5.008900     -0.417127      3.589786
  O      -5.379495      0.030206      2.507544
  N      -4.168387      0.365709      4.395934
  C      -3.230347     -0.060598      5.242577
  C      -5.378630     -2.134018      5.433368
  C      -0.666090      8.537248      0.466660
  C      -0.884903      8.613986      1.983143
  C      -2.314178      8.320677      2.365234
  C      -3.284036      9.331726      2.361090
  C      -4.623865      9.045353      2.635336
  C      -5.021633      7.739445      2.915825
  C      -4.061558      6.719476      2.957726
  C      -4.518778      5.320462      3.220770
  O      -5.456090      4.814311      2.612193
  N      -3.861047      4.579205      4.200243
  C      -2.823038      4.969909      4.963592
  C      -2.718251      7.017462      2.681823
  C     -10.454804     -3.229843      7.134316
  C      -9.109038     -3.254373      6.404998
  C      -9.083928     -2.319143      5.226955
  C      -9.646689     -2.698024      4.001240
  C      -9.714560     -1.801770      2.935715
  C      -9.235856     -0.501148      3.083145
  C      -8.627872     -0.121752      4.285002
  C      -8.097340      1.262382      4.426023
  O      -8.653497      2.242507      3.929369
  N      -6.842000      1.366946      5.020318
  C      -6.507579      2.275843      5.862794
  C      -8.545424     -1.032908      5.340662
  H      -3.848622     -5.139101      7.081609
  H      -3.430365     -3.465241      7.501153
  H      -4.106268     -4.551882      8.740757
  H      -6.286816     -4.629184      7.518328
  H      -5.864406     -2.961615      7.922622
  H      -6.249585     -5.403249      5.175317
  H      -6.392081     -4.760270      2.783266
  H      -5.843121     -2.423625      2.080865
  H      -3.043172     -1.119236      5.472068
  H      -5.183731     -1.378351      6.193601
  H       0.379683      8.754932      0.209186
  H      -0.913767      7.536491      0.087302
  H      -1.304865      9.260519     -0.057473
  H      -0.216240      7.900241      2.487647
  H      -0.608539      9.616600      2.341896
  H      -2.984922     10.357482      2.131334
  H      -5.363750      9.846314      2.623890
  H      -6.067706      7.498351      3.107151
  H      -2.488716      6.008658      5.097791
  H      -1.972812      6.218802      2.673575
  H     -11.270958     -3.526837      6.462383
  H     -10.674596     -2.220010      7.505002
  H     -10.452681     -3.917590      7.989024
  H      -8.897526     -4.279887      6.066257
  H      -8.307875     -2.975349      7.103693
  H     -10.042310     -3.710361      3.883525
  H     -10.154315     -2.117502      1.989679
  H      -9.297549      0.220495      2.270440
  H      -7.258732      2.789826      6.489307
  H      -8.071396     -0.726159      6.274995
  N      -2.525656      2.306509      2.776228
  H      -1.513180      2.450267      2.854336
  H      -2.878753      2.981985      2.089457
  H      -2.681985      1.377476      2.371474
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.207549260795
  N      -2.535098      0.958744      5.708045
  Mo     -3.681594      2.462897      4.746725
  N      -5.216526      2.709470      6.041936
  C      -5.031372      3.574890      7.206355
  C      -4.211384      2.880826      8.316100
  N      -2.829281      2.647082      7.988149
  C      -2.242074      1.334951      8.106849
  C      -1.599565      0.822864      6.793633
  C      -1.932261      3.780332      7.968577
  C      -1.303281      4.043526      6.579951
  N      -2.313051      3.929821      5.559927
  H      -0.680465      1.374718      6.569092
  H      -1.321770     -0.237734      6.919425
  H      -1.465623      1.315904      8.892246
  H      -3.027123      0.626786      8.399390
  H      -0.856854      5.051457      6.563770
  H      -0.499095      3.326720      6.381209
  H      -2.492863      4.674920      8.271542
  H      -1.113560      3.644627      8.696245
  H      -6.006363      3.861746      7.625970
  H      -4.528937      4.505607      6.911065
  H      -4.686113      1.920766      8.557207
  H      -4.300089      3.524849      9.209651
  C      -4.091649     -4.282022      7.706282
  C      -5.512928     -3.820747      7.349577
  C      -5.635945     -3.446108      5.893626
  C      -6.012416     -4.391769      4.928910
  C      -6.116243     -4.040735      3.579277
  C      -5.798583     -2.751409      3.165402
  C      -5.375944     -1.798972      4.107308
  C      -4.999043     -0.446433      3.605497
  O      -5.374579     -0.018205      2.520213
  N      -4.167565      0.347493      4.401431
  C      -3.219812     -0.068043      5.239043
  C      -5.337898     -2.149175      5.467782
  C      -0.651533      8.489166      0.496655
  C      -0.889942      8.583680      2.010696
  C      -2.322424      8.301528      2.374980
  C      -3.284740      9.315124      2.350293
  C      -4.625673      9.037826      2.611018
  C      -5.031828      7.738882      2.898840
  C      -4.079661      6.716645      2.959973
  C      -4.539544      5.321876      3.233676
  O      -5.478560      4.816562      2.623988
  N      -3.872304      4.580813      4.200581
  C      -2.834863      4.972502      4.964532
  C      -2.735492      7.005566      2.696591
  C     -10.397855     -3.224679      7.114473
  C      -9.069490     -3.251326      6.330361
  C      -9.080886     -2.288082      5.168169
  C      -9.688085     -2.634095      3.949554
  C      -9.785327     -1.715381      2.899871
  C      -9.292470     -0.424687      3.057717
  C      -8.642484     -0.076849      4.251782
  C      -8.105227      1.301752      4.401574
  O      -8.677404      2.292501      3.937596
  N      -6.830518      1.394120      4.962558
  C      -6.513793      2.281545      5.838653
  C      -8.529700     -1.011273      5.291291
  H      -3.802500     -5.156638      7.105509
  H      -3.358548     -3.483853      7.509503
  H      -4.023077     -4.556730      8.769005
  H      -6.230214     -4.622322      7.585701
  H      -5.783814     -2.955496      7.976161
  H      -6.253861     -5.409207      5.243781
  H      -6.447274     -4.779851      2.846182
  H      -5.887453     -2.454665      2.118737
  H      -3.026119     -1.123185      5.475246
  H      -5.116733     -1.390234      6.221528
  H       0.396283      8.697554      0.252158
  H      -0.898896      7.487230      0.126437
  H      -1.278771      9.209278     -0.044222
  H      -0.233450      7.872213      2.531904
  H      -0.615124      9.587190      2.361976
  H      -2.978851     10.335353      2.116439
  H      -5.360080      9.840404      2.584288
  H      -6.077990      7.504182      3.080826
  H      -2.504070      6.012252      5.099291
  H      -1.996801      6.204116      2.704009
  H     -11.240702     -3.493448      6.460682
  H     -10.601659     -2.218977      7.520176
  H     -10.368517     -3.935070      7.956567
  H      -8.874580     -4.271916      5.958158
  H      -8.240527     -2.999060      7.010804
  H     -10.093255     -3.639080      3.824475
  H     -10.258398     -2.005631      1.959288
  H      -9.379263      0.315419      2.259529
  H      -7.277103      2.791944      6.447487
  H      -8.019458     -0.730484      6.219388
  N      -2.568926      2.317293      2.772858
  H      -1.554710      2.465125      2.825942
  H      -2.943474      2.992976      2.097254
  H      -2.733516      1.388887      2.368716
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.209186796074
  N      -2.493564      0.929025      5.671094
  Mo     -3.642686      2.433507      4.719406
  N      -5.196699      2.681099      5.995302
  C      -5.026876      3.546518      7.160435
  C      -4.216528      2.849549      8.275832
  N      -2.830733      2.618062      7.956743
  C      -2.241077      1.306764      8.078961
  C      -1.577387      0.798752      6.774786
  C      -1.937901      3.755297      7.948628
  C      -1.288477      4.021412      6.570681
  N      -2.280566      3.907071      5.532996
  H      -0.656815      1.354592      6.564613
  H      -1.297322     -0.260706      6.906881
  H      -1.473539      1.286701      8.874678
  H      -3.028575      0.595982      8.360354
  H      -0.844526      5.030707      6.565132
  H      -0.479038      3.306659      6.384063
  H      -2.508105      4.647359      8.242233
  H      -1.128823      3.625134      8.689139
  H      -6.008546      3.831287      7.571148
  H      -4.523067      4.478424      6.870560
  H      -4.691529      1.887548      8.508728
  H      -4.313504      3.489364      9.172755
  C      -4.136261     -4.277473      7.715431
  C      -5.547123     -3.800923      7.335681
  C      -5.649063     -3.448255      5.873802
  C      -6.040416     -4.400751      4.920484
  C      -6.124862     -4.067178      3.566026
  C      -5.775878     -2.789838      3.135795
  C      -5.341335     -1.831826      4.066435
  C      -4.938548     -0.490310      3.552377
  O      -5.290928     -0.073482      2.455027
  N      -4.121393      0.309518      4.357947
  C      -3.177598     -0.100899      5.201025
  C      -5.318289     -2.164016      5.431101
  C      -0.627273      8.608400      0.585406
  C      -0.912889      8.692233      2.094953
  C      -2.349496      8.358877      2.417749
  C      -3.348972      9.344466      2.373807
  C      -4.691393      9.022168      2.599061
  C      -5.062530      7.705733      2.869597
  C      -4.075472      6.710324      2.946210
  C      -4.503538      5.297704      3.196440
  O      -5.434777      4.786367      2.578398
  N      -3.831397      4.556495      4.158821
  C      -2.802065      4.949931      4.934738
  C      -2.728862      7.044275      2.719248
  C     -10.451801     -3.104416      7.203935
  C      -9.120901     -3.181654      6.441741
  C      -9.101628     -2.271249      5.243262
  C      -9.700701     -2.663308      4.038341
  C      -9.769257     -1.792126      2.952458
  C      -9.255830     -0.502638      3.059948
  C      -8.614819     -0.109351      4.240451
  C      -8.059175      1.268633      4.336303
  O      -8.617683      2.241765      3.839692
  N      -6.787188      1.377244      4.888624
  C      -6.490981      2.267402      5.763391
  C      -8.530216     -0.996976      5.316426
  H      -3.854133     -5.166371      7.131529
  H      -3.388780     -3.492372      7.513663
  H      -4.083402     -4.535957      8.782830
  H      -6.281013     -4.587845      7.575483
  H      -5.811135     -2.921374      7.945823
  H      -6.307120     -5.409153      5.248020
  H      -6.467220     -4.810483      2.841607
  H      -5.849796     -2.506163      2.085314
  H      -2.981956     -1.154463      5.445601
  H      -5.084886     -1.397847      6.175426
  H       0.424075      8.856905      0.372060
  H      -0.827380      7.593212      0.203173
  H      -1.270051      9.308867      0.028672
  H      -0.241278      7.999920      2.631972
  H      -0.683850      9.708559      2.458657
  H      -3.070082     10.378637      2.154527
  H      -5.454760      9.803419      2.557892
  H      -6.109473      7.435112      3.022863
  H      -2.475997      5.990775      5.074248
  H      -1.960248      6.262794      2.740281
  H     -11.289004     -3.391723      6.553813
  H     -10.640359     -2.080433      7.563537
  H     -10.444452     -3.777207      8.071843
  H      -8.941675     -4.219611      6.115487
  H      -8.297182     -2.910233      7.117611
  H     -10.121988     -3.667426      3.952267
  H     -10.236084     -2.118176      2.022399
  H      -9.321720      0.201621      2.233164
  H      -7.266042      2.785434      6.351132
  H      -8.025873     -0.681254      6.232202
  N      -2.547314      2.299666      2.742850
  H      -1.534808      2.449403      2.783874
  H      -2.931435      2.975597      2.074793
  H      -2.715340      1.372132      2.338717
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.210577231361
  N      -2.485119      0.920234      5.674993
  Mo     -3.626127      2.430093      4.730252
  N      -5.202934      2.683295      5.974855
  C      -5.053232      3.544450      7.146823
  C      -4.262607      2.836911      8.272665
  N      -2.868846      2.604252      7.966830
  C      -2.282834      1.291090      8.096118
  C      -1.591487      0.789231      6.800743
  C      -1.975595      3.742556      7.978415
  C      -1.295614      4.010467      6.611635
  N      -2.268121      3.901260      5.550460
  H      -0.664398      1.346854      6.612512
  H      -1.313197     -0.270412      6.935122
  H      -1.529196      1.265976      8.910261
  H      -3.079481      0.579278      8.359608
  H      -0.850131      5.019747      6.616838
  H      -0.480072      3.294785      6.440789
  H      -2.555539      4.634396      8.260178
  H      -1.181218      3.613290      8.740291
  H      -6.045711      3.828280      7.541260
  H      -4.541876      4.478098      6.870180
  H      -4.743956      1.873402      8.490842
  H      -4.372173      3.469427      9.177070
  C      -4.183120     -4.280984      7.689283
  C      -5.591443     -3.824732      7.283243
  C      -5.671036     -3.463326      5.822453
  C      -6.039808     -4.409593      4.859230
  C      -6.100793     -4.066911      3.506888
  C      -5.748018     -2.787014      3.088252
  C      -5.331873     -1.835953      4.028626
  C      -4.914533     -0.494579      3.524047
  O      -5.229118     -0.076071      2.413212
  N      -4.104711      0.303810      4.348272
  C      -3.169159     -0.110166      5.196349
  C      -5.336775     -2.176497      5.390563
  C      -0.645105      8.641201      0.544258
  C      -0.902897      8.702432      2.056518
  C      -2.331811      8.365990      2.405007
  C      -3.329612      9.350604      2.388236
  C      -4.667378      9.025162      2.631299
  C      -5.035380      7.706746      2.894640
  C      -4.049116      6.712188      2.948787
  C      -4.476559      5.298786      3.194277
  O      -5.412372      4.791417      2.582881
  N      -3.802737      4.553507      4.156169
  C      -2.782291      4.946528      4.945478
  C      -2.708091      7.049467      2.701905
  C     -10.397765     -3.067451      7.286340
  C      -9.071080     -3.141061      6.517848
  C      -9.068354     -2.259678      5.293456
  C      -9.674720     -2.685587      4.102800
  C      -9.763570     -1.837188      2.994912
  C      -9.264652     -0.535902      3.065642
  C      -8.613819     -0.110329      4.230976
  C      -8.067732      1.275826      4.292062
  O      -8.655266      2.240276      3.805635
  N      -6.788982      1.402199      4.831668
  C      -6.499890      2.288419      5.710381
  C      -8.507485     -0.976148      5.328080
  H      -3.874338     -5.161150      7.107643
  H      -3.446439     -3.483824      7.506308
  H      -4.146319     -4.545363      8.755421
  H      -6.315037     -4.623032      7.504646
  H      -5.881458     -2.953507      7.891996
  H      -6.307650     -5.420203      5.177492
  H      -6.425481     -4.805369      2.775238
  H      -5.802404     -2.496937      2.040037
  H      -2.976072     -1.164648      5.444812
  H      -5.118091     -1.416099      6.142092
  H       0.401166      8.889072      0.312484
  H      -0.856478      7.634808      0.154608
  H      -1.291566      9.350322      0.009594
  H      -0.225707      8.003703      2.571653
  H      -0.665443      9.711847      2.426376
  H      -3.053504     10.386393      2.173299
  H      -5.429642      9.805870      2.609351
  H      -6.078918      7.434152      3.061959
  H      -2.458524      5.986904      5.091489
  H      -1.941461      6.269390      2.699795
  H     -11.237954     -3.385402      6.650695
  H     -10.596905     -2.038438      7.616272
  H     -10.376483     -3.717296      8.174664
  H      -8.880889     -4.184500      6.220634
  H      -8.246337     -2.840317      7.180698
  H     -10.088070     -3.697805      4.045844
  H     -10.238341     -2.189610      2.076443
  H      -9.348939      0.151321      2.221452
  H      -7.281160      2.813327      6.287926
  H      -7.995449     -0.635590      6.231311
  N      -2.542017      2.302176      2.750346
  H      -1.530332      2.449819      2.783646
  H      -2.930125      2.980597      2.088862
  H      -2.715301      1.375973      2.345114
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.212165131364
  N      -2.429090      0.903112      5.667269
  Mo     -3.595999      2.408642      4.758031
  N      -5.162718      2.654841      6.005089
  C      -5.012652      3.509175      7.181876
  C      -4.210380      2.797443      8.291537
  N      -2.821838      2.577940      7.961554
  C      -2.222577      1.270188      8.086936
  C      -1.531708      0.777784      6.789555
  C      -1.939565      3.726237      7.975258
  C      -1.266133      4.005556      6.609511
  N      -2.239499      3.890884      5.550869
  H      -0.610764      1.343600      6.600756
  H      -1.243908     -0.279881      6.920791
  H      -1.466653      1.250366      8.897602
  H      -3.011217      0.551265      8.351940
  H      -0.830546      5.018846      6.618553
  H      -0.444850      3.299152      6.433186
  H      -2.528064      4.610642      8.260164
  H      -1.144074      3.604502      8.735980
  H      -6.002837      3.783450      7.583436
  H      -4.509052      4.448625      6.910532
  H      -4.682059      1.828152      8.504347
  H      -4.312258      3.419609      9.203023
  C      -4.175971     -4.249891      7.771831
  C      -5.580699     -3.789926      7.359091
  C      -5.659364     -3.453668      5.892233
  C      -6.045483     -4.410514      4.944916
  C      -6.105578     -4.089954      3.587746
  C      -5.735878     -2.821894      3.147461
  C      -5.303886     -1.860480      4.071845
  C      -4.875968     -0.530336      3.546157
  O      -5.186307     -0.119747      2.432406
  N      -4.064261      0.275863      4.365695
  C      -3.115732     -0.132650      5.196424
  C      -5.308359     -2.178812      5.438461
  C      -0.714623      8.637092      0.528968
  C      -0.963034      8.709646      2.041214
  C      -2.385299      8.359520      2.400933
  C      -3.394007      9.333720      2.383400
  C      -4.725952      8.995284      2.637380
  C      -5.077487      7.674099      2.912644
  C      -4.080017      6.689840      2.967552
  C      -4.492964      5.273254      3.222445
  O      -5.435159      4.755524      2.627447
  N      -3.793096      4.530012      4.171752
  C      -2.768301      4.932407      4.950560
  C      -2.745281      7.040066      2.709627
  C     -10.445769     -3.040888      7.175374
  C      -9.119953     -3.130309      6.410464
  C      -9.096351     -2.225143      5.206259
  C      -9.709310     -2.612917      4.006299
  C      -9.780747     -1.740638      2.916864
  C      -9.259850     -0.452096      3.015992
  C      -8.603432     -0.064131      4.190992
  C      -8.045695      1.314391      4.282844
  O      -8.630966      2.297666      3.823192
  N      -6.758765      1.413843      4.817218
  C      -6.460615      2.275539      5.723448
  C      -8.512464     -0.955287      5.268919
  H      -3.874309     -5.142723      7.206341
  H      -3.433090     -3.462226      7.573891
  H      -4.139909     -4.494543      8.842451
  H      -6.311678     -4.577272      7.595260
  H      -5.862863     -2.905710      7.952231
  H      -6.327632     -5.411819      5.279846
  H      -6.443592     -4.836638      2.869083
  H      -5.788085     -2.549751      2.095058
  H      -2.910176     -1.184574      5.443010
  H      -5.076952     -1.410120      6.177058
  H       0.326653      8.894865      0.289326
  H      -0.916440      7.624619      0.150331
  H      -1.372249      9.334253     -0.009902
  H      -0.274775      8.022878      2.560201
  H      -0.735273      9.725544      2.399612
  H      -3.130834     10.371474      2.158893
  H      -5.496630      9.767896      2.614020
  H      -6.116539      7.391466      3.087773
  H      -2.452241      5.975497      5.093254
  H      -1.970612      6.267925      2.706250
  H     -11.288854     -3.325971      6.531219
  H     -10.626579     -2.015089      7.526600
  H     -10.441126     -3.708025      8.048444
  H      -8.948951     -4.170548      6.091230
  H      -8.291892     -2.863411      7.081966
  H     -10.141395     -3.614028      3.927808
  H     -10.260472     -2.063774      1.991140
  H      -9.332969      0.254082      2.187237
  H      -7.239994      2.798999      6.304566
  H      -7.997084     -0.644153      6.180885
  N      -2.568535      2.295874      2.749941
  H      -1.555099      2.450772      2.751293
  H      -2.983585      2.974485      2.102825
  H      -2.749360      1.370061      2.345620
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.213759206345
  N      -2.396577      0.893052      5.645663
  Mo     -3.584745      2.394850      4.771459
  N      -5.148350      2.637327      6.021218
  C      -5.001544      3.489003      7.201250
  C      -4.184741      2.774269      8.294294
  N      -2.801298      2.563171      7.932712
  C      -2.190891      1.260118      8.062692
  C      -1.497377      0.774448      6.766487
  C      -1.925075      3.718191      7.950894
  C      -1.255451      4.005805      6.586869
  N      -2.230805      3.887529      5.532138
  H      -0.582392      1.348081      6.578121
  H      -1.200047     -0.280801      6.897222
  H      -1.434953      1.246981      8.871836
  H      -2.973063      0.536328      8.329195
  H      -0.827364      5.022460      6.598207
  H      -0.430266      3.306014      6.405296
  H      -2.518956      4.597559      8.237608
  H      -1.131031      3.599828      8.711510
  H      -5.989989      3.752732      7.608655
  H      -4.507407      4.433847      6.932795
  H      -4.647174      1.800338      8.503934
  H      -4.273531      3.385036      9.213217
  C      -4.168588     -4.211460      7.830808
  C      -5.571268     -3.746789      7.413850
  C      -5.652249     -3.436223      5.940467
  C      -6.057677     -4.402991      5.008554
  C      -6.116762     -4.105886      3.644805
  C      -5.731609     -2.850658      3.182177
  C      -5.287224     -1.878955      4.092185
  C      -4.855399     -0.560516      3.548848
  O      -5.157321     -0.159505      2.431661
  N      -4.043958      0.254619      4.365260
  C      -3.082693     -0.148451      5.181109
  C      -5.284979     -2.174680      5.464412
  C      -0.739212      8.626552      0.552839
  C      -0.992171      8.695951      2.065225
  C      -2.413324      8.346522      2.421737
  C      -3.420277      9.320084      2.408189
  C      -4.750601      8.982923      2.662189
  C      -5.102696      7.663553      2.933599
  C      -4.106545      6.679751      2.983568
  C      -4.519246      5.265390      3.238148
  O      -5.466867      4.748156      2.654079
  N      -3.799826      4.516857      4.170519
  C      -2.772313      4.925446      4.936419
  C      -2.773814      7.028839      2.725756
  C     -10.463651     -3.012029      7.128852
  C      -9.141982     -3.118793      6.354826
  C      -9.108632     -2.206031      5.156036
  C      -9.732599     -2.575499      3.954940
  C      -9.785760     -1.698773      2.869438
  C      -9.235220     -0.423729      2.973081
  C      -8.574629     -0.051630      4.150901
  C      -8.003794      1.320753      4.251787
  O      -8.565952      2.305461      3.778302
  N      -6.728274      1.408100      4.803617
  C      -6.438566      2.261102      5.722241
  C      -8.502878     -0.947517      5.224889
  H      -3.875790     -5.117567      7.280860
  H      -3.419022     -3.433819      7.616167
  H      -4.130465     -4.436167      8.906483
  H      -6.309782     -4.522660      7.666159
  H      -5.844475     -2.848824      7.991528
  H      -6.353438     -5.394351      5.360894
  H      -6.466991     -4.861342      2.938636
  H      -5.779639     -2.597251      2.123386
  H      -2.861015     -1.197260      5.428176
  H      -5.036356     -1.397447      6.190042
  H       0.301640      8.883850      0.316329
  H      -0.939877      7.616804      0.170070
  H      -1.393852      9.324428      0.013423
  H      -0.306689      8.008973      2.584125
  H      -0.765665      9.709489      2.426926
  H      -3.156294     10.356394      2.187938
  H      -5.519313      9.755505      2.642465
  H      -6.140486      7.382177      3.109905
  H      -2.461356      5.970600      5.075288
  H      -2.000265      6.257466      2.720165
  H     -11.317423     -3.277532      6.487451
  H     -10.626377     -1.986108      7.488687
  H     -10.465592     -3.684970      7.998201
  H      -8.989695     -4.158992      6.026650
  H      -8.303101     -2.872621      7.024681
  H     -10.184336     -3.567067      3.872454
  H     -10.271151     -2.008598      1.942424
  H      -9.293295      0.285151      2.147444
  H      -7.223541      2.773675      6.304334
  H      -7.982493     -0.650143      6.139284
  N      -2.623384      2.294060      2.738840
  H      -1.610235      2.456238      2.706085
  H      -3.064849      2.972812      2.108160
  H      -2.812001      1.367913      2.336364
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.215294370706
  N      -2.363654      0.872279      5.636821
  Mo     -3.560419      2.375577      4.790831
  N      -5.128169      2.625774      6.034012
  C      -4.982715      3.473208      7.217226
  C      -4.158443      2.751268      8.297445
  N      -2.780044      2.541577      7.909168
  C      -2.165697      1.240528      8.050395
  C      -1.466429      0.755668      6.759042
  C      -1.904388      3.698550      7.935754
  C      -1.231197      3.991579      6.575848
  N      -2.206301      3.872953      5.522018
  H      -0.553246      1.331798      6.573271
  H      -1.165803     -0.298117      6.891798
  H      -1.413887      1.232054      8.862601
  H      -2.946867      0.516232      8.315765
  H      -0.805806      5.009426      6.590185
  H      -0.404243      3.294626      6.392750
  H      -2.501250      4.575513      8.221413
  H      -1.115671      3.579256      8.700301
  H      -5.970815      3.732717      7.626908
  H      -4.491649      4.420351      6.951409
  H      -4.617552      1.775453      8.503563
  H      -4.232871      3.351464      9.223046
  C      -4.195947     -4.181240      7.882852
  C      -5.594747     -3.721458      7.449510
  C      -5.663634     -3.426797      5.972292
  C      -6.071066     -4.399376      5.048705
  C      -6.117922     -4.118012      3.680872
  C      -5.721149     -2.871861      3.206272
  C      -5.276404     -1.894239      4.109222
  C      -4.834435     -0.586528      3.556452
  O      -5.121088     -0.191735      2.434096
  N      -4.020990      0.231459      4.372499
  C      -3.052473     -0.171579      5.175520
  C      -5.282021     -2.174435      5.484491
  C      -0.776329      8.647468      0.559972
  C      -1.031842      8.719864      2.072463
  C      -2.448862      8.350547      2.428945
  C      -3.469870      9.311568      2.415506
  C      -4.795774      8.957642      2.672427
  C      -5.129453      7.633621      2.946241
  C      -4.119561      6.661729      2.994483
  C      -4.519455      5.244018      3.248555
  O      -5.471639      4.721890      2.677126
  N      -3.784338      4.495205      4.169631
  C      -2.754722      4.908611      4.926766
  C      -2.791077      7.027435      2.733880
  C     -10.471211     -2.980016      7.087645
  C      -9.147692     -3.093429      6.319117
  C      -9.104139     -2.178994      5.121369
  C      -9.730137     -2.540478      3.919582
  C      -9.775134     -1.660762      2.835318
  C      -9.212786     -0.391149      2.940536
  C      -8.550115     -0.027474      4.119579
  C      -7.972556      1.342024      4.226506
  O      -8.531141      2.330453      3.755002
  N      -6.700655      1.419918      4.787616
  C      -6.415243      2.261910      5.716407
  C      -8.487760     -0.926265      5.192258
  H      -3.898582     -5.093387      7.345885
  H      -3.444916     -3.406232      7.665205
  H      -4.165780     -4.393658      8.961116
  H      -6.335014     -4.494173      7.704969
  H      -5.873028     -2.816801      8.014089
  H      -6.377625     -5.383415      5.410584
  H      -6.467537     -4.878863      2.981592
  H      -5.756990     -2.631235      2.143436
  H      -2.821656     -1.218842      5.423783
  H      -5.027957     -1.392253      6.202358
  H       0.261649      8.921167      0.324459
  H      -0.959635      7.631577      0.179224
  H      -1.442753      9.333267      0.015941
  H      -0.334631      8.045084      2.595453
  H      -0.821502      9.739408      2.431556
  H      -3.219879     10.351601      2.193868
  H      -5.575341      9.720841      2.652898
  H      -6.163938      7.339108      3.124350
  H      -2.445306      5.954476      5.061755
  H      -2.006238      6.265727      2.726783
  H     -11.323449     -3.238107      6.443771
  H     -10.629468     -1.952978      7.447641
  H     -10.481669     -3.654916      7.956052
  H      -9.000195     -4.134679      5.991206
  H      -8.310269     -2.854152      6.991198
  H     -10.191414     -3.527162      3.836261
  H     -10.262747     -1.963967      1.907872
  H      -9.264467      0.320089      2.115580
  H      -7.203234      2.769062      6.299435
  H      -7.967146     -0.635566      6.108182
  N      -2.659381      2.275583      2.736847
  H      -1.648630      2.439427      2.673932
  H      -3.119650      2.954235      2.121121
  H      -2.859321      1.349396      2.338927
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.216866290060
  N      -2.324305      0.851124      5.641739
  Mo     -3.523729      2.356320      4.816447
  N      -5.112402      2.611943      6.037833
  C      -4.976671      3.454650      7.226069
  C      -4.150958      2.725821      8.300297
  N      -2.772188      2.518485      7.892628
  C      -2.154633      1.219515      8.053693
  C      -1.435765      0.735300      6.772230
  C      -1.896976      3.677049      7.938637
  C      -1.208866      3.977174      6.587690
  N      -2.178284      3.858285      5.528104
  H      -0.521942      1.315244      6.596707
  H      -1.131915     -0.316850      6.908433
  H      -1.415974      1.217902      8.878951
  H      -2.938341      0.493585      8.309683
  H      -0.786352      4.995562      6.608573
  H      -0.377827      3.283378      6.408542
  H      -2.500217      4.551399      8.219300
  H      -1.119753      3.554907      8.715277
  H      -5.969740      3.709479      7.630734
  H      -4.486547      4.404437      6.965350
  H      -4.608576      1.747905      8.499320
  H      -4.215888      3.315002      9.234541
  C      -4.219843     -4.169561      7.906336
  C      -5.612352     -3.700826      7.461736
  C      -5.668431     -3.415197      5.982521
  C      -6.086788     -4.388073      5.063482
  C      -6.121713     -4.117762      3.692511
  C      -5.704434     -2.881064      3.211559
  C      -5.250792     -1.902524      4.111851
  C      -4.790313     -0.605851      3.556131
  O      -5.059586     -0.211121      2.429090
  N      -3.980409      0.211143      4.379007
  C      -3.008705     -0.193739      5.175554
  C      -5.264585     -2.171632      5.488960
  C      -0.840575      8.680909      0.533274
  C      -1.073130      8.742711      2.048695
  C      -2.480359      8.353412      2.426023
  C      -3.512988      9.302033      2.432464
  C      -4.831047      8.930435      2.707560
  C      -5.143984      7.600688      2.980496
  C      -4.121499      6.640677      3.010489
  C      -4.506530      5.219299      3.266189
  O      -5.462326      4.690064      2.707161
  N      -3.758071      4.472715      4.177651
  C      -2.731235      4.891288      4.930918
  C      -2.801181      7.024021      2.730462
  C     -10.490382     -2.909855      7.073470
  C      -9.165812     -3.048000      6.313213
  C      -9.105070     -2.150358      5.104295
  C      -9.731142     -2.520638      3.905863
  C      -9.761380     -1.654115      2.811588
  C      -9.184043     -0.389042      2.903209
  C      -8.521428     -0.017269      4.079623
  C      -7.933865      1.350525      4.179400
  O      -8.486222      2.338052      3.698100
  N      -6.670745      1.425299      4.759471
  C      -6.395964      2.259355      5.695949
  C      -8.473257     -0.903507      5.162051
  H      -3.927140     -5.087833      7.376921
  H      -3.460509     -3.402210      7.688205
  H      -4.197443     -4.374848      8.985779
  H      -6.360883     -4.466051      7.717774
  H      -5.887178     -2.789606      8.018194
  H      -6.411513     -5.364290      5.430940
  H      -6.478395     -4.879746      2.996705
  H      -5.729139     -2.649498      2.145701
  H      -2.768178     -1.238930      5.424364
  H      -4.998205     -1.388046      6.201872
  H       0.190321      8.968669      0.282854
  H      -1.017510      7.665049      0.150569
  H      -1.522725      9.361025      0.003202
  H      -0.359167      8.075378      2.557661
  H      -0.869998      9.763157      2.409019
  H      -3.278862     10.346353      2.211015
  H      -5.620248      9.684095      2.702889
  H      -6.172204      7.292472      3.173075
  H      -2.425154      5.938017      5.066698
  H      -2.006932      6.272781      2.706751
  H     -11.342799     -3.166584      6.429804
  H     -10.636066     -1.875742      7.419320
  H     -10.514745     -3.572838      7.949971
  H      -9.030343     -4.095824      6.000119
  H      -8.328448     -2.808779      6.984425
  H     -10.205454     -3.502510      3.833739
  H     -10.250019     -1.963295      1.886697
  H      -9.224846      0.312875      2.069877
  H      -7.191019      2.760991      6.276016
  H      -7.954660     -0.606501      6.076366
  N      -2.673536      2.255557      2.746450
  H      -1.667694      2.422063      2.660764
  H      -3.148676      2.933281      2.143736
  H      -2.880782      1.330187      2.354005
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.218462094910
  N      -2.295291      0.832486      5.644917
  Mo     -3.496633      2.342763      4.841381
  N      -5.102006      2.608461      6.043235
  C      -4.967914      3.446875      7.234039
  C      -4.138986      2.711745      8.299328
  N      -2.764454      2.502920      7.868681
  C      -2.145692      1.204822      8.051209
  C      -1.412085      0.715979      6.780061
  C      -1.887417      3.661459      7.932008
  C      -1.187631      3.966184      6.589159
  N      -2.154814      3.847798      5.527664
  H      -0.497259      1.297026      6.610357
  H      -1.107773     -0.335265      6.921165
  H      -1.419739      1.211370      8.887569
  H      -2.931951      0.478972      8.300440
  H      -0.765375      4.984115      6.615202
  H      -0.355484      3.272774      6.412666
  H      -2.494003      4.535128      8.208286
  H      -1.120492      3.534733      8.718401
  H      -5.962235      3.699507      7.638398
  H      -4.478350      4.398167      6.975085
  H      -4.596767      1.733309      8.495278
  H      -4.187844      3.292772      9.239816
  C      -4.255783     -4.156545      7.921979
  C      -5.645543     -3.697483      7.460585
  C      -5.683821     -3.412484      5.981167
  C      -6.093457     -4.384757      5.061104
  C      -6.111241     -4.117689      3.688982
  C      -5.685994     -2.883683      3.210011
  C      -5.240548     -1.905238      4.112746
  C      -4.765230     -0.613945      3.561208
  O      -5.015836     -0.220811      2.427407
  N      -3.956636      0.197942      4.388457
  C      -2.980010     -0.211183      5.175357
  C      -5.270744     -2.171034      5.489926
  C      -0.874215      8.691156      0.538556
  C      -1.108676      8.755473      2.054920
  C      -2.512319      8.350677      2.431657
  C      -3.556242      9.287849      2.437476
  C      -4.870794      8.901828      2.713425
  C      -5.167428      7.568782      2.987853
  C      -4.133179      6.619918      3.017935
  C      -4.503983      5.195874      3.279650
  O      -5.461087      4.658351      2.728980
  N      -3.742510      4.455372      4.182247
  C      -2.713053      4.878693      4.929238
  C      -2.816333      7.017702      2.736684
  C     -10.480496     -2.850334      7.077144
  C      -9.155723     -3.004114      6.317230
  C      -9.090374     -2.121188      5.096631
  C      -9.717873     -2.502744      3.902278
  C      -9.743243     -1.647872      2.798087
  C      -9.160318     -0.383431      2.876022
  C      -8.496981     -0.000904      4.048908
  C      -7.906126      1.367323      4.142891
  O      -8.451056      2.351159      3.646072
  N      -6.648404      1.441901      4.738337
  C      -6.383921      2.268723      5.683497
  C      -8.452306     -0.876096      5.140906
  H      -3.951620     -5.072678      7.396212
  H      -3.499065     -3.384393      7.712373
  H      -4.245023     -4.361791      9.001334
  H      -6.390833     -4.468029      7.708464
  H      -5.933352     -2.788157      8.012645
  H      -6.425057     -5.358649      5.427844
  H      -6.459593     -4.879898      2.991772
  H      -5.694988     -2.655144      2.143917
  H      -2.733160     -1.255126      5.422313
  H      -5.007419     -1.387549      6.201999
  H       0.153878      8.990697      0.288603
  H      -1.038168      7.671867      0.157226
  H      -1.565245      9.361330      0.006539
  H      -0.385746      8.098853      2.566011
  H      -0.918014      9.779447      2.413969
  H      -3.334280     10.334528      2.215354
  H      -5.669403      9.646466      2.708710
  H      -6.192408      7.249003      3.181973
  H      -2.407129      5.925992      5.063019
  H      -2.011986      6.276057      2.713871
  H     -11.335606     -3.111274      6.436627
  H     -10.619500     -1.810552      7.409903
  H     -10.508575     -3.502227      7.962990
  H      -9.025832     -4.057064      6.017673
  H      -8.316619     -2.759164      6.984948
  H     -10.197546     -3.483370      3.841294
  H     -10.233680     -1.965008      1.876154
  H      -9.198008      0.310534      2.035041
  H      -7.184104      2.768213      6.259654
  H      -7.932885     -0.570991      6.052543
  N      -2.704140      2.234444      2.750999
  H      -1.700890      2.400981      2.638704
  H      -3.195998      2.911682      2.161093
  H      -2.924511      1.308612      2.366946
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.220089135379
  N      -2.262665      0.813573      5.656918
  Mo     -3.466026      2.330134      4.873701
  N      -5.089657      2.603563      6.052712
  C      -4.957646      3.437605      7.246378
  C      -4.125803      2.697903      8.303014
  N      -2.756317      2.487992      7.849839
  C      -2.135497      1.191470      8.056349
  C      -1.386040      0.696756      6.797499
  C      -1.878125      3.647658      7.932305
  C      -1.165064      3.957801      6.598554
  N      -2.128748      3.839977      5.534086
  H      -0.470188      1.278365      6.633775
  H      -1.082460     -0.353726      6.944788
  H      -1.424070      1.208215      8.904604
  H      -2.924033      0.465525      8.297982
  H      -0.743428      4.975735      6.630857
  H      -0.331751      3.264474      6.425472
  H      -2.488691      4.520296      8.203825
  H      -1.122653      3.516276      8.729085
  H      -5.952652      3.686302      7.651316
  H      -4.469917      4.391329      6.990167
  H      -4.583728      1.718973      8.496365
  H      -4.158719      3.271771      9.248653
  C      -4.281611     -4.152743      7.935343
  C      -5.668131     -3.690642      7.465532
  C      -5.695884     -3.406233      5.985581
  C      -6.110683     -4.375680      5.064564
  C      -6.115580     -4.111436      3.691542
  C      -5.674543     -2.882142      3.213992
  C      -5.227537     -1.905634      4.118156
  C      -4.735155     -0.618942      3.570798
  O      -4.969624     -0.227138      2.431186
  N      -3.929877      0.186185      4.403397
  C      -2.948522     -0.228113      5.182855
  C      -5.267514     -2.169094      5.495662
  C      -0.930055      8.691331      0.519526
  C      -1.149800      8.758755      2.038020
  C      -2.545999      8.343224      2.429461
  C      -3.596610      9.271392      2.443800
  C      -4.905026      8.874657      2.732734
  C      -5.187397      7.539697      3.011575
  C      -4.145607      6.599842      3.033238
  C      -4.501435      5.173108      3.301602
  O      -5.462734      4.630066      2.762443
  N      -3.725790      4.440228      4.194699
  C      -2.693372      4.868803      4.934249
  C      -2.835145      7.008416      2.739174
  C     -10.476247     -2.794440      7.058130
  C      -9.149156     -2.963311      6.306409
  C      -9.074873     -2.091485      5.078141
  C      -9.703006     -2.478285      3.885713
  C      -9.723157     -1.630603      2.774977
  C      -9.132287     -0.369528      2.844314
  C      -8.467733      0.017608      4.015087
  C      -7.870837      1.383962      4.105658
  O      -8.407552      2.366998      3.597514
  N      -6.620190      1.456539      4.718283
  C      -6.368576      2.275355      5.675250
  C      -8.429761     -0.849762      5.114264
  H      -3.977260     -5.069468      7.410588
  H      -3.521687     -3.382210      7.730398
  H      -4.278106     -4.358227      9.014919
  H      -6.416412     -4.459970      7.708722
  H      -5.957176     -2.780813      8.016168
  H      -6.454565     -5.345856      5.430784
  H      -6.465633     -4.872022      2.993018
  H      -5.670789     -2.656415      2.147915
  H      -2.696898     -1.271787      5.426684
  H      -4.997225     -1.386802      6.206947
  H       0.092533      8.999117      0.258402
  H      -1.088532      7.669495      0.143961
  H      -1.632564      9.353234     -0.007356
  H      -0.416259      8.110666      2.544044
  H      -0.964300      9.785162      2.391524
  H      -3.385594     10.319337      2.217933
  H      -5.709795      9.611932      2.734498
  H      -6.207350      7.211082      3.215685
  H      -2.388547      5.916854      5.065676
  H      -2.025220      6.274266      2.709213
  H     -11.328435     -3.056457      6.415471
  H     -10.610029     -1.750893      7.379949
  H     -10.512738     -3.437925      7.949655
  H      -9.024223     -4.019640      6.017659
  H      -8.312656     -2.715899      6.975253
  H     -10.188970     -3.456170      3.831397
  H     -10.215089     -1.951144      1.854685
  H      -9.165287      0.319253      1.998557
  H      -7.174372      2.772473      6.245243
  H      -7.910139     -0.540445      6.024532
  N      -2.732767      2.213262      2.763913
  H      -1.731699      2.379819      2.624693
  H      -3.242037      2.890299      2.187376
  H      -2.967480      1.285900      2.389391
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.221759027034
  N      -2.226764      0.793805      5.671986
  Mo     -3.434266      2.319305      4.909364
  N      -5.077276      2.597842      6.060498
  C      -4.945559      3.427790      7.257100
  C      -4.110294      2.684805      8.304414
  N      -2.746464      2.473607      7.827386
  C      -2.121527      1.179556      8.061526
  C      -1.355849      0.677762      6.816751
  C      -1.866475      3.635299      7.931176
  C      -1.141051      3.952558      6.607084
  N      -2.102147      3.836547      5.540757
  H      -0.439432      1.260016      6.657851
  H      -1.053795     -0.372117      6.970844
  H      -1.427046      1.210502      8.922380
  H      -2.911403      0.452715      8.295227
  H      -0.720138      4.970520      6.646890
  H      -0.307502      3.259046      6.435745
  H      -2.480162      4.506571      8.199414
  H      -1.123198      3.497396      8.737592
  H      -5.940080      3.671143      7.664868
  H      -4.461005      4.384688      7.004194
  H      -4.569018      1.705685      8.496037
  H      -4.125874      3.252728      9.254151
  C      -4.301273     -4.149135      7.952414
  C      -5.683549     -3.685037      7.471008
  C      -5.699173     -3.401622      5.990701
  C      -6.115918     -4.368513      5.067582
  C      -6.109797     -4.104619      3.694583
  C      -5.657395     -2.878009      3.219713
  C      -5.209668     -1.904511      4.125761
  C      -4.702469     -0.619221      3.584903
  O      -4.925275     -0.227616      2.441282
  N      -3.901281      0.176533      4.422951
  C      -2.913984     -0.244009      5.193259
  C      -5.258690     -2.168119      5.503032
  C      -0.989271      8.681133      0.498876
  C      -1.192195      8.754537      2.019256
  C      -2.580834      8.332510      2.427923
  C      -3.635868      9.253524      2.450060
  C      -4.938245      8.848891      2.752937
  C      -5.209237      7.513221      3.037901
  C      -4.162243      6.580946      3.052394
  C      -4.502368      5.151226      3.328011
  O      -5.465014      4.601733      2.796601
  N      -3.711633      4.428105      4.212094
  C      -2.674757      4.862716      4.942442
  C      -2.858203      6.997387      2.744691
  C     -10.480465     -2.735743      7.036710
  C      -9.153919     -2.926548      6.287300
  C      -9.069342     -2.062016      5.054761
  C      -9.698692     -2.448526      3.862372
  C      -9.708387     -1.606939      2.747269
  C      -9.105708     -0.352472      2.812097
  C      -8.440666      0.035018      3.982181
  C      -7.836373      1.397815      4.070077
  O      -8.360360      2.380403      3.548335
  N      -6.593059      1.468500      4.700296
  C      -6.352948      2.280521      5.668564
  C      -8.413136     -0.826524      5.086675
  H      -3.995011     -5.066253      7.429585
  H      -3.538613     -3.379801      7.753650
  H      -4.307640     -4.354681      9.032111
  H      -6.435320     -4.452876      7.707605
  H      -5.974870     -2.775271      8.020010
  H      -6.469239     -5.336219      5.431834
  H      -6.460392     -4.863076      2.993883
  H      -5.644445     -2.652315      2.154005
  H      -2.658994     -1.288618      5.429472
  H      -4.984992     -1.386967      6.214071
  H       0.027806      8.993217      0.224125
  H      -1.146103      7.656960      0.131887
  H      -1.701714      9.335705     -0.022297
  H      -0.449721      8.113775      2.519812
  H      -1.008611      9.783241      2.364598
  H      -3.434047     10.301811      2.218677
  H      -5.747507      9.580041      2.760295
  H      -6.224387      7.177853      3.252315
  H      -2.371565      5.911675      5.070871
  H      -2.044861      6.268873      2.707957
  H     -11.334447     -2.990534      6.392325
  H     -10.602107     -1.689893      7.354045
  H     -10.525085     -3.374001      7.931150
  H      -9.041072     -3.984907      6.003275
  H      -8.315257     -2.685569      6.957618
  H     -10.193395     -3.421768      3.810711
  H     -10.200976     -1.927641      1.827399
  H      -9.130687      0.332214      1.963740
  H      -7.162069      2.777290      6.232249
  H      -7.892913     -0.516251      5.996490
  N      -2.765476      2.193476      2.779067
  H      -1.767428      2.360829      2.612418
  H      -3.293837      2.870768      2.218108
  H      -3.015490      1.264532      2.415302
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.223425185875
  N      -2.188989      0.774083      5.685772
  Mo     -3.399727      2.309081      4.942533
  N      -5.061641      2.592507      6.063414
  C      -4.932815      3.419676      7.262958
  C      -4.094756      2.673836      8.301923
  N      -2.736665      2.461035      7.801706
  C      -2.108293      1.170181      8.065177
  C      -1.325773      0.660469      6.836252
  C      -1.855235      3.625039      7.926647
  C      -1.115942      3.949034      6.612980
  N      -2.072805      3.835176      5.543248
  H      -0.408231      1.242372      6.682687
  H      -1.026503     -0.388797      6.998953
  H      -1.431486      1.215917      8.938418
  H      -2.900027      0.443326      8.291450
  H      -0.696315      4.967235      6.660688
  H      -0.281761      3.255577      6.443946
  H      -2.472715      4.494746      8.190628
  H      -1.125504      3.480874      8.743439
  H      -5.927510      3.656945      7.672588
  H      -4.452371      4.379959      7.013907
  H      -4.553912      1.694597      8.492127
  H      -4.094694      3.236030      9.254660
  C      -4.317855     -4.148421      7.966942
  C      -5.695821     -3.677471      7.478120
  C      -5.704092     -3.395142      5.997065
  C      -6.129215     -4.357939      5.071284
  C      -6.114946     -4.093999      3.698305
  C      -5.647671     -2.871556      3.225418
  C      -5.193883     -1.902619      4.133579
  C      -4.671567     -0.619730      3.598271
  O      -4.881949     -0.226618      2.452178
  N      -3.872330      0.166940      4.442734
  C      -2.879868     -0.260199      5.203529
  C      -5.248988     -2.166671      5.510825
  C      -1.038938      8.675596      0.485514
  C      -1.231349      8.755502      2.006981
  C      -2.613150      8.325126      2.427990
  C      -3.674612      9.237836      2.454788
  C      -4.971230      8.823915      2.767769
  C      -5.230225      7.487311      3.058234
  C      -4.176552      6.563656      3.068466
  C      -4.501011      5.130841      3.349491
  O      -5.462049      4.572740      2.823939
  N      -3.695075      4.416538      4.225984
  C      -2.654378      4.858444      4.945954
  C      -2.878526      6.989280      2.750914
  C     -10.490015     -2.689725      7.013906
  C      -9.161913     -2.896749      6.272864
  C      -9.064564     -2.038448      5.037056
  C      -9.693335     -2.424068      3.844177
  C      -9.693663     -1.586956      2.725266
  C      -9.080474     -0.338161      2.786198
  C      -8.415143      0.048439      3.956035
  C      -7.804255      1.407963      4.039068
  O      -8.316571      2.388836      3.503729
  N      -6.565606      1.477721      4.681229
  C      -6.333130      2.285219      5.656376
  C      -8.398469     -0.808613      5.065273
  H      -4.013751     -5.067493      7.445796
  H      -3.550344     -3.383001      7.771703
  H      -4.331015     -4.353260      9.047086
  H      -6.453553     -4.440786      7.710666
  H      -5.984703     -2.766149      8.026221
  H      -6.494349     -5.322233      5.433591
  H      -6.470966     -4.849317      2.995573
  H      -5.627276     -2.645937      2.159637
  H      -2.624043     -1.306576      5.431551
  H      -4.967413     -1.387799      6.222375
  H      -0.026705      8.993393      0.200984
  H      -1.190923      7.648390      0.126178
  H      -1.760303      9.321664     -0.033444
  H      -0.480719      8.123036      2.505229
  H      -1.052924      9.787236      2.344883
  H      -3.482660     10.286707      2.218763
  H      -5.785973      9.548370      2.778366
  H      -6.240948      7.144381      3.279950
  H      -2.354470      5.908804      5.070034
  H      -2.060365      6.266873      2.709810
  H     -11.341740     -2.939067      6.365472
  H     -10.604193     -1.642134      7.326180
  H     -10.544508     -3.323977      7.910364
  H      -9.057256     -3.956839      5.994148
  H      -8.325316     -2.661221      6.947137
  H     -10.196119     -3.393123      3.794666
  H     -10.186680     -1.907284      1.805706
  H      -9.098285      0.343562      1.935198
  H      -7.144653      2.783996      6.214026
  H      -7.878548     -0.498236      5.974988
  N      -2.798092      2.175706      2.793951
  H      -1.804561      2.343261      2.599060
  H      -3.344764      2.854078      2.251098
  H      -3.063975      1.246186      2.440112
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.225148572086
  N      -2.149742      0.750038      5.701984
  Mo     -3.363409      2.299481      4.974689
  N      -5.047683      2.585341      6.056863
  C      -4.923973      3.411796      7.258913
  C      -4.083780      2.665184      8.291419
  N      -2.729960      2.449972      7.770307
  C      -2.096616      1.163469      8.068207
  C      -1.296037      0.643272      6.858898
  C      -1.845637      3.617314      7.916951
  C      -1.090131      3.947430      6.615440
  N      -2.040711      3.838728      5.540711
  H      -0.377561      1.224288      6.709808
  H      -1.000955     -0.405052      7.033739
  H      -1.440435      1.229073      8.954164
  H      -2.889713      0.436861      8.288089
  H      -0.670999      4.965380      6.672879
  H      -0.256738      3.252637      6.448831
  H      -2.466197      4.485756      8.176008
  H      -1.132133      3.465064      8.744710
  H      -5.918927      3.641279      7.670418
  H      -4.449424      4.375968      7.014336
  H      -4.543567      1.686271      8.481244
  H      -4.069989      3.223733      9.244910
  C      -4.327308     -4.152276      7.985576
  C      -5.700194     -3.674205      7.488987
  C      -5.703097     -3.392902      6.007381
  C      -6.136625     -4.350975      5.077680
  C      -6.117629     -4.084164      3.705943
  C      -5.638572     -2.864658      3.235341
  C      -5.177291     -1.902110      4.146045
  C      -4.642288     -0.619531      3.617253
  O      -4.843341     -0.222659      2.471282
  N      -3.843352      0.156615      4.468518
  C      -2.846339     -0.278111      5.218770
  C      -5.235596     -2.169373      5.522685
  C      -1.083058      8.677358      0.471855
  C      -1.263530      8.762208      1.993976
  C      -2.638244      8.324020      2.428721
  C      -3.705922      9.229360      2.462701
  C      -4.996618      8.806529      2.786361
  C      -5.245429      7.468537      3.080745
  C      -4.185853      6.552679      3.084596
  C      -4.494299      5.115460      3.366736
  O      -5.452188      4.549320      2.845172
  N      -3.675074      4.408899      4.238549
  C      -2.630347      4.857980      4.946038
  C      -2.893895      6.987025      2.756735
  C     -10.504167     -2.651740      6.994557
  C      -9.178243     -2.877545      6.254480
  C      -9.069387     -2.021284      5.019110
  C      -9.702128     -2.400277      3.825741
  C      -9.691940     -1.566486      2.705299
  C      -9.063904     -0.326342      2.764404
  C      -8.394642      0.054508      3.933874
  C      -7.774228      1.408383      4.007286
  O      -8.276167      2.387840      3.460591
  N      -6.541079      1.477935      4.657317
  C      -6.312833      2.285679      5.634991
  C      -8.389260     -0.800153      5.045400
  H      -4.024686     -5.073593      7.467218
  H      -3.555175     -3.391097      7.793790
  H      -4.347676     -4.355830      9.066053
  H      -6.464598     -4.432036      7.717281
  H      -5.986094     -2.761221      8.036070
  H      -6.511477     -5.312754      5.436699
  H      -6.479805     -4.835374      3.000885
  H      -5.614896     -2.636557      2.169786
  H      -2.595563     -1.328812      5.432960
  H      -4.946993     -1.393544      6.235877
  H      -0.075656      9.000321      0.176217
  H      -1.231550      7.647037      0.120073
  H      -1.813276      9.316032     -0.043610
  H      -0.505139      8.136078      2.488265
  H      -1.089208      9.796885      2.324575
  H      -3.523150     10.279229      2.223199
  H      -5.816119      9.525223      2.801777
  H      -6.251970      7.118589      3.309654
  H      -2.334445      5.909964      5.063649
  H      -2.072091      6.269079      2.708860
  H     -11.358590     -2.888418      6.344306
  H     -10.605925     -1.604032      7.308758
  H     -10.566151     -3.285949      7.889833
  H      -9.087417     -3.937972      5.974631
  H      -8.338985     -2.655458      6.931552
  H     -10.216021     -3.362971      3.776250
  H     -10.188038     -1.883072      1.786379
  H      -9.073819      0.353270      1.912536
  H      -7.125590      2.790595      6.183720
  H      -7.865475     -0.493717      5.954409
  N      -2.831289      2.162258      2.810531
  H      -1.843878      2.331011      2.588758
  H      -3.395985      2.843291      2.289641
  H      -3.113073      1.233647      2.463818
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.226864324342
  N      -2.113360      0.729127      5.714245
  Mo     -3.326197      2.289849      5.001914
  N      -5.034062      2.578372      6.047577
  C      -4.920778      3.402852      7.252931
  C      -4.077715      2.654951      8.279310
  N      -2.727856      2.439702      7.737468
  C      -2.093147      1.158291      8.069550
  C      -1.272094      0.628352      6.880733
  C      -1.842800      3.609128      7.906817
  C      -1.066896      3.944196      6.619633
  N      -2.008051      3.839208      5.536482
  H      -0.351312      1.207986      6.738859
  H      -0.980990     -0.418563      7.068897
  H      -1.457793      1.241072      8.968677
  H      -2.889173      0.432623      8.282209
  H      -0.648838      4.961782      6.687149
  H      -0.232324      3.249146      6.458770
  H      -2.468752      4.475973      8.157798
  H      -1.147459      3.450284      8.748136
  H      -5.918777      3.623342      7.662555
  H      -4.452975      4.371555      7.012877
  H      -4.535812      1.675156      8.467280
  H      -4.052014      3.207590      9.235075
  C      -4.341181     -4.158426      7.993514
  C      -5.709579     -3.673695      7.491944
  C      -5.706542     -3.389439      6.010831
  C      -6.146657     -4.340982      5.077240
  C      -6.122977     -4.071080      3.706083
  C      -5.632766     -2.855172      3.238519
  C      -5.164856     -1.899521      4.153354
  C      -4.617144     -0.621760      3.630016
  O      -4.802612     -0.221413      2.482864
  N      -3.817012      0.146876      4.489524
  C      -2.816538     -0.295062      5.230353
  C      -5.226980     -2.169609      5.529403
  C      -1.115943      8.688918      0.464766
  C      -1.290439      8.777161      1.987642
  C      -2.658717      8.326584      2.430221
  C      -3.735604      9.222204      2.469315
  C      -5.020708      8.787698      2.799723
  C      -5.256012      7.447552      3.096268
  C      -4.187346      6.541285      3.095410
  C      -4.482795      5.101790      3.378844
  O      -5.436078      4.525412      2.861080
  N      -3.652721      4.399690      4.245744
  C      -2.606277      4.855338      4.942164
  C      -2.900878      6.987206      2.760506
  C     -10.512104     -2.612128      6.991417
  C      -9.187597     -2.852691      6.253815
  C      -9.069201     -2.005585      5.013055
  C      -9.704876     -2.387450      3.822642
  C      -9.687116     -1.561617      2.696546
  C      -9.047992     -0.325885      2.746728
  C      -8.375138      0.057100      3.913512
  C      -7.746439      1.408081      3.975144
  O      -8.242598      2.383694      3.415942
  N      -6.516485      1.477528      4.629065
  C      -6.292175      2.285488      5.606300
  C      -8.377828     -0.790361      5.030194
  H      -4.039385     -5.080468      7.475843
  H      -3.565116     -3.400277      7.806140
  H      -4.366812     -4.363127      9.073563
  H      -6.478260     -4.428433      7.715962
  H      -5.994249     -2.760040      8.038983
  H      -6.530861     -5.299968      5.432955
  H      -6.490110     -4.817566      2.998672
  H      -5.604823     -2.625215      2.172768
  H      -2.570649     -1.349028      5.434416
  H      -4.931410     -1.398490      6.244907
  H      -0.112992      9.021094      0.163382
  H      -1.255503      7.655487      0.116508
  H      -1.855120      9.318592     -0.050173
  H      -0.523236      8.159673      2.480637
  H      -1.125239      9.815046      2.314471
  H      -3.563933     10.273665      2.228151
  H      -5.847073      9.499216      2.818573
  H      -6.258526      7.088673      3.329931
  H      -2.315038      5.909093      5.054915
  H      -2.072523      6.276210      2.707549
  H     -11.368760     -2.845138      6.342757
  H     -10.604874     -1.561388      7.299143
  H     -10.580286     -3.240684      7.890623
  H      -9.106343     -3.916113      5.981218
  H      -8.347141     -2.634320      6.930079
  H     -10.227512     -3.346114      3.780097
  H     -10.186086     -1.880511      1.780313
  H      -9.052409      0.348305      1.890094
  H      -7.108882      2.793664      6.147117
  H      -7.851691     -0.482269      5.936714
  N      -2.862435      2.148540      2.826863
  H      -1.882498      2.316247      2.577201
  H      -3.441636      2.832676      2.327730
  H      -3.159686      1.222194      2.485880
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.228509445637
  N      -2.084558      0.706932      5.725356
  Mo     -3.294574      2.283583      5.022127
  N      -5.032380      2.573068      6.020874
  C      -4.935289      3.397863      7.227557
  C      -4.089648      2.652772      8.252320
  N      -2.738755      2.436942      7.697603
  C      -2.102749      1.160982      8.068091
  C      -1.259425      0.617862      6.903871
  C      -1.851189      3.608708      7.888036
  C      -1.048731      3.943487      6.618803
  N      -1.975000      3.845158      5.522515
  H      -0.335938      1.195307      6.769316
  H      -0.973726     -0.426997      7.110179
  H      -1.490975      1.266023      8.980367
  H      -2.901235      0.436406      8.275513
  H      -0.629295      4.959317      6.698124
  H      -0.214765      3.245480      6.468113
  H      -2.481750      4.475621      8.126292
  H      -1.178606      3.442762      8.745361
  H      -5.938254      3.606314      7.632298
  H      -4.477640      4.372392      6.991375
  H      -4.545122      1.672130      8.440172
  H      -4.056478      3.203047      9.208084
  C      -4.349838     -4.178978      7.992697
  C      -5.715227     -3.686596      7.492758
  C      -5.710816     -3.393571      6.013717
  C      -6.158684     -4.335588      5.074557
  C      -6.133797     -4.057942      3.705414
  C      -5.633127     -2.844457      3.243561
  C      -5.157031     -1.898190      4.164451
  C      -4.597915     -0.625483      3.647227
  O      -4.767484     -0.220725      2.499631
  N      -3.797479      0.137684      4.516730
  C      -2.796365     -0.310864      5.246255
  C      -5.221588     -2.175047      5.538627
  C      -1.122888      8.720699      0.463691
  C      -1.291931      8.803275      1.987390
  C      -2.655766      8.341792      2.434818
  C      -3.739688      9.230747      2.483897
  C      -5.021232      8.786636      2.817752
  C      -5.247795      7.443232      3.109092
  C      -4.172118      6.543329      3.099370
  C      -4.460153      5.101680      3.377080
  O      -5.408406      4.518517      2.859232
  N      -3.628017      4.398687      4.244505
  C      -2.578547      4.857557      4.931605
  C      -2.889041      6.998880      2.759960
  C     -10.506937     -2.592934      7.011127
  C      -9.186655     -2.842480      6.268827
  C      -9.068796     -2.005838      5.020886
  C      -9.713532     -2.394973      3.837671
  C      -9.697686     -1.579020      2.704505
  C      -9.051037     -0.345235      2.740333
  C      -8.368695      0.044040      3.900623
  C      -7.733595      1.393791      3.941817
  O      -8.230912      2.361687      3.369374
  N      -6.504718      1.466924      4.589594
  C      -6.281435      2.283039      5.558368
  C      -8.370025     -0.794261      5.023101
  H      -4.049458     -5.099786      7.471999
  H      -3.570504     -3.422691      7.810095
  H      -4.377113     -4.388614      9.071454
  H      -6.486713     -4.440028      7.712705
  H      -5.997754     -2.774222      8.043373
  H      -6.550647     -5.293349      5.424650
  H      -6.507648     -4.797304      2.994448
  H      -5.603551     -2.609670      2.178897
  H      -2.562969     -1.370428      5.434302
  H      -4.919333     -1.411331      6.258969
  H      -0.122826      9.060914      0.159009
  H      -1.256915      7.686926      0.111975
  H      -1.868096      9.346997     -0.046996
  H      -0.518444      8.188673      2.474989
  H      -1.132847      9.841796      2.317198
  H      -3.575516     10.284734      2.247016
  H      -5.852235      9.493776      2.843531
  H      -6.247972      7.077443      3.345222
  H      -2.289856      5.912559      5.039228
  H      -2.056244      6.292231      2.698252
  H     -11.368668     -2.826715      6.369651
  H     -10.593500     -1.538688      7.311776
  H     -10.573847     -3.215113      7.915290
  H      -9.112147     -3.909266      6.004174
  H      -8.342128     -2.623194      6.939110
  H     -10.241818     -3.351397      3.807046
  H     -10.204137     -1.903341      1.794047
  H      -9.057266      0.321955      1.877649
  H      -7.103182      2.799238      6.085634
  H      -7.836072     -0.482136      5.923725
  N      -2.897543      2.144607      2.840178
  H      -1.926253      2.310492      2.563552
  H      -3.488317      2.835202      2.366148
  H      -3.211626      1.223484      2.497727
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.229936457577
  N      -2.052384      0.688809      5.735354
  Mo     -3.263068      2.272315      5.047882
  N      -5.024526      2.565883      6.010754
  C      -4.937646      3.387269      7.219269
  C      -4.086054      2.644090      8.237285
  N      -2.739735      2.428940      7.662131
  C      -2.104106      1.158777      8.066615
  C      -1.239832      0.604920      6.923823
  C      -1.854173      3.602322      7.875221
  C      -1.027852      3.936445      6.622610
  N      -1.941871      3.838544      5.515598
  H      -0.313892      1.180925      6.796609
  H      -0.957703     -0.438008      7.144114
  H      -1.514052      1.281744      8.990653
  H      -2.904189      0.433706      8.266832
  H      -0.608133      4.951406      6.710257
  H      -0.192897      3.236675      6.483398
  H      -2.491128      4.468838      8.099671
  H      -1.202133      3.433120      8.748115
  H      -5.943830      3.584393      7.622219
  H      -4.489294      4.367594      6.985374
  H      -4.538354      1.662176      8.425710
  H      -4.038102      3.189683      9.195158
  C      -4.370426     -4.182910      7.999338
  C      -5.734042     -3.690209      7.495922
  C      -5.721374     -3.391932      6.018551
  C      -6.169159     -4.328776      5.077508
  C      -6.136763     -4.049138      3.708679
  C      -5.627366     -2.838304      3.251300
  C      -5.150787     -1.896259      4.175557
  C      -4.577929     -0.630066      3.663308
  O      -4.727309     -0.228540      2.509396
  N      -3.781406      0.128569      4.539417
  C      -2.770645     -0.325831      5.262312
  C      -5.223591     -2.174408      5.548655
  C      -1.162679      8.732007      0.452420
  C      -1.316574      8.815665      1.977882
  C      -2.672616      8.343764      2.438758
  C      -3.761509      9.225105      2.500437
  C      -5.036625      8.771693      2.847023
  C      -5.250026      7.426157      3.138587
  C      -4.168195      6.533622      3.116185
  C      -4.445746      5.090698      3.394834
  O      -5.395488      4.502765      2.882811
  N      -3.607106      4.390624      4.255178
  C      -2.554992      4.850334      4.927729
  C      -2.891717      6.998608      2.763678
  C     -10.491712     -2.542741      7.012499
  C      -9.176284     -2.810198      6.266443
  C      -9.057741     -1.987655      5.008877
  C      -9.710036     -2.384588      3.832282
  C      -9.691339     -1.579918      2.691218
  C      -9.035277     -0.350328      2.713390
  C      -8.346559      0.046254      3.867626
  C      -7.701500      1.393536      3.899805
  O      -8.195627      2.359234      3.318512
  N      -6.478519      1.465502      4.556764
  C      -6.267182      2.281525      5.528662
  C      -8.349444     -0.781145      4.997369
  H      -4.067884     -5.101392      7.476470
  H      -3.590591     -3.425450      7.822604
  H      -4.401898     -4.396522      9.076970
  H      -6.504628     -4.445895      7.710766
  H      -6.020015     -2.780140      8.047833
  H      -6.567378     -5.284827      5.424993
  H      -6.510374     -4.784796      2.995615
  H      -5.589903     -2.602943      2.187838
  H      -2.538337     -1.386819      5.443863
  H      -4.918788     -1.414556      6.270417
  H      -0.168477      9.080629      0.138115
  H      -1.291042      7.696704      0.102933
  H      -1.918512      9.351328     -0.051784
  H      -0.532879      8.208282      2.458673
  H      -1.162708      9.855768      2.305406
  H      -3.607104     10.280602      2.263361
  H      -5.872220      9.472863      2.882449
  H      -6.245102      7.052935      3.384371
  H      -2.266806      5.905896      5.033662
  H      -2.054879      6.298432      2.691019
  H     -11.358523     -2.777467      6.377543
  H     -10.567570     -1.484044      7.301687
  H     -10.560044     -3.154095      7.924104
  H      -9.111423     -3.880739      6.013090
  H      -8.326808     -2.588626      6.929915
  H     -10.245646     -3.337345      3.813413
  H     -10.203368     -1.909314      1.785361
  H      -9.039469      0.308987      1.844943
  H      -7.096468      2.798969      6.044135
  H      -7.809534     -0.464389      5.893220
  N      -2.941201      2.124083      2.857026
  H      -1.978086      2.284381      2.546791
  H      -3.544156      2.819998      2.405013
  H      -3.276116      1.205143      2.523230
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.231153235336
  N      -2.025912      0.676940      5.735849
  Mo     -3.237977      2.268097      5.064402
  N      -5.021667      2.563047      5.989766
  C      -4.950567      3.381159      7.200211
  C      -4.096449      2.640747      8.215656
  N      -2.750009      2.428303      7.631740
  C      -2.116216      1.159951      8.060366
  C      -1.231192      0.598635      6.937912
  C      -1.868759      3.605693      7.863365
  C      -1.015458      3.937187      6.629650
  N      -1.910229      3.838149      5.505543
  H      -0.302542      1.173263      6.821949
  H      -0.953906     -0.443121      7.170241
  H      -1.546725      1.295714      8.995543
  H      -2.918367      0.434023      8.251388
  H      -0.597432      4.952002      6.727463
  H      -0.177863      3.237505      6.506306
  H      -2.514124      4.470999      8.068813
  H      -1.239026      3.438572      8.753273
  H      -5.960978      3.564137      7.598973
  H      -4.512991      4.368594      6.971155
  H      -4.545526      1.656925      8.402968
  H      -4.041352      3.182849      9.175219
  C      -4.378817     -4.206775      7.994546
  C      -5.740970     -3.705855      7.494659
  C      -5.725455     -3.398248      6.019181
  C      -6.181161     -4.325663      5.073633
  C      -6.146446     -4.039239      3.705427
  C      -5.625978     -2.830929      3.255219
  C      -5.142416     -1.897003      4.185054
  C      -4.557985     -0.636128      3.678191
  O      -4.691552     -0.237923      2.520174
  N      -3.767505      0.121034      4.561706
  C      -2.755438     -0.336346      5.267632
  C      -5.217665     -2.181312      5.557027
  C      -1.174197      8.747492      0.454371
  C      -1.322498      8.825847      1.980962
  C      -2.675106      8.348200      2.445218
  C      -3.765001      9.225963      2.516772
  C      -5.037275      8.767742      2.866911
  C      -5.245180      7.420664      3.152349
  C      -4.161200      6.531508      3.120270
  C      -4.434219      5.087946      3.395176
  O      -5.381452      4.497663      2.879586
  N      -3.595089      4.388362      4.253637
  C      -2.532819      4.849575      4.925810
  C      -2.887961      7.001424      2.763435
  C     -10.475458     -2.501891      7.033056
  C      -9.164647     -2.784633      6.285356
  C      -9.048212     -1.979481      5.015757
  C      -9.707873     -2.388836      3.847660
  C      -9.690222     -1.598054      2.696213
  C      -9.028066     -0.371247      2.700111
  C      -8.332698      0.037317      3.846076
  C      -7.681959      1.384204      3.862253
  O      -8.176405      2.342832      3.269638
  N      -6.457565      1.460552      4.516935
  C      -6.257002      2.282405      5.486769
  C      -8.333820     -0.776232      4.985944
  H      -4.080263     -5.123037      7.465422
  H      -3.595578     -3.451297      7.822766
  H      -4.410636     -4.427238      9.070997
  H      -6.514004     -4.460349      7.705025
  H      -6.023917     -2.798184      8.052194
  H      -6.587575     -5.280134      5.416441
  H      -6.526713     -4.767509      2.988213
  H      -5.584810     -2.591171      2.192794
  H      -2.528661     -1.399997      5.439037
  H      -4.905835     -1.428599      6.283278
  H      -0.182550      9.100421      0.138066
  H      -1.300205      7.713770      0.101287
  H      -1.933541      9.365799     -0.044939
  H      -0.535195      8.220108      2.456638
  H      -1.171104      9.864719      2.311971
  H      -3.614279     10.282631      2.284585
  H      -5.874140      9.466252      2.909946
  H      -6.237800      7.043812      3.401211
  H      -2.245296      5.905343      5.034616
  H      -2.050056      6.304569      2.682203
  H     -11.345687     -2.742274      6.405321
  H     -10.544895     -1.438698      7.307073
  H     -10.543362     -3.100120      7.953519
  H      -9.105439     -3.859011      6.046770
  H      -8.311335     -2.556667      6.941196
  H     -10.248346     -3.339288      3.844245
  H     -10.207768     -1.936051      1.796564
  H      -9.033572      0.277872      1.823849
  H      -7.092829      2.803602      5.987420
  H      -7.788958     -0.451115      5.875399
  N      -2.984159      2.122799      2.866759
  H      -2.030621      2.279099      2.523898
  H      -3.597581      2.826828      2.439540
  H      -3.338893      1.207737      2.534843
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.232179180813
  N      -2.002281      0.668406      5.729578
  Mo     -3.222399      2.264260      5.072188
  N      -5.024872      2.555061      5.961328
  C      -4.969935      3.375500      7.170858
  C      -4.107477      2.646729      8.186071
  N      -2.759514      2.436629      7.593941
  C      -2.120346      1.172809      8.046516
  C      -1.220713      0.602890      6.941887
  C      -1.881738      3.620925      7.834915
  C      -1.006749      3.944885      6.616815
  N      -1.883060      3.843071      5.477378
  H      -0.291496      1.176947      6.831044
  H      -0.945901     -0.436447      7.187614
  H      -1.567357      1.327221      8.987857
  H      -2.920564      0.444773      8.235869
  H      -0.590165      4.959990      6.719385
  H      -0.168173      3.244437      6.509526
  H      -2.533601      4.485661      8.020053
  H      -1.272407      3.459165      8.739000
  H      -5.983517      3.540731      7.567990
  H      -4.548839      4.370573      6.942788
  H      -4.550258      1.661330      8.379526
  H      -4.045287      3.192097      9.142651
  C      -4.375426     -4.219455      8.000149
  C      -5.737939     -3.715489      7.504631
  C      -5.725277     -3.404623      6.029760
  C      -6.189049     -4.327550      5.083374
  C      -6.156348     -4.038266      3.715844
  C      -5.629760     -2.831874      3.267599
  C      -5.139583     -1.901632      4.198389
  C      -4.548874     -0.644464      3.690913
  O      -4.671292     -0.252960      2.529056
  N      -3.766063      0.116929      4.580414
  C      -2.739889     -0.341940      5.278335
  C      -5.213089     -2.188408      5.569731
  C      -1.161212      8.767547      0.468579
  C      -1.305368      8.839663      1.995843
  C      -2.657385      8.362382      2.461791
  C      -3.744831      9.242114      2.542799
  C      -5.016841      8.784813      2.894675
  C      -5.226478      7.436608      3.172404
  C      -4.144485      6.545332      3.130508
  C      -4.419351      5.101147      3.398440
  O      -5.365080      4.512671      2.876989
  N      -3.581735      4.396436      4.255229
  C      -2.517080      4.853844      4.908260
  C      -2.871719      7.014183      2.771843
  C     -10.473050     -2.497473      7.047036
  C      -9.167561     -2.790215      6.295959
  C      -9.053741     -1.993924      5.020158
  C      -9.720313     -2.408353      3.857986
  C      -9.705584     -1.624405      2.700970
  C      -9.039065     -0.400335      2.693504
  C      -8.336420      0.013027      3.833237
  C      -7.682447      1.359287      3.836305
  O      -8.175100      2.310923      3.232650
  N      -6.454110      1.438803      4.484332
  C      -6.254195      2.272535      5.445469
  C      -8.334789     -0.793619      4.978801
  H      -4.079384     -5.135088      7.468401
  H      -3.591178     -3.465060      7.828393
  H      -4.404687     -4.442260      9.076227
  H      -6.511716     -4.469088      7.715340
  H      -6.018318     -2.808674      8.064939
  H      -6.599796     -5.280809      5.425128
  H      -6.543405     -4.762778      2.998008
  H      -5.589395     -2.590308      2.205797
  H      -2.517155     -1.408398      5.437513
  H      -4.895396     -1.439570      6.297715
  H      -0.169981      9.120176      0.151503
  H      -1.289690      7.736043      0.110822
  H      -1.920486      9.389235     -0.026309
  H      -0.517916      8.230755      2.466860
  H      -1.151580      9.876617      2.331195
  H      -3.592551     10.299718      2.316485
  H      -5.851862      9.485044      2.944802
  H      -6.219108      7.060894      3.422467
  H      -2.229791      5.909895      5.015910
  H      -2.035684      6.315801      2.682666
  H     -11.346239     -2.738537      6.425071
  H     -10.537644     -1.432151      7.314279
  H     -10.539421     -3.089725      7.971475
  H      -9.112859     -3.866473      6.064420
  H      -8.310941     -2.561345      6.946130
  H     -10.264711     -3.356506      3.864252
  H     -10.229170     -1.965632      1.806028
  H      -9.047836      0.243975      1.813021
  H      -7.092597      2.801407      5.933681
  H      -7.784785     -0.465425      5.863643
  N      -3.035668      2.122871      2.868570
  H      -2.094068      2.277108      2.494655
  H      -3.658110      2.834602      2.466708
  H      -3.407870      1.211715      2.536079
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.233010496103
  N      -1.963616      0.652530      5.717822
  Mo     -3.192676      2.245916      5.083315
  N      -5.006715      2.533785      5.952373
  C      -4.964292      3.351061      7.165066
  C      -4.087699      2.630539      8.172272
  N      -2.744591      2.426158      7.561387
  C      -2.100539      1.167972      8.030611
  C      -1.191438      0.593382      6.938358
  C      -1.872755      3.616246      7.809333
  C      -0.979779      3.934193      6.603836
  N      -1.839987      3.824147      5.451240
  H      -0.261943      1.167096      6.831660
  H      -0.917219     -0.443957      7.192186
  H      -1.557863      1.334249      8.975522
  H      -2.898989      0.438403      8.218896
  H      -0.566331      4.950633      6.707195
  H      -0.137958      3.235702      6.512162
  H      -2.532209      4.479189      7.973673
  H      -1.280616      3.464176      8.726242
  H      -5.979265      3.497117      7.565367
  H      -4.559782      4.353827      6.939226
  H      -4.522088      1.642777      8.371502
  H      -4.012144      3.175240      9.127598
  C      -4.393152     -4.207033      8.056395
  C      -5.752109     -3.700131      7.554745
  C      -5.734184     -3.401143      6.077680
  C      -6.207068     -4.326918      5.139720
  C      -6.169205     -4.050656      3.769894
  C      -5.630539     -2.853344      3.312896
  C      -5.132268     -1.919409      4.235870
  C      -4.529006     -0.673322      3.717639
  O      -4.638177     -0.297457      2.548819
  N      -3.751023      0.096244      4.606618
  C      -2.712583     -0.360128      5.282650
  C      -5.208717     -2.193512      5.609028
  C      -1.223631      8.811140      0.458171
  C      -1.339260      8.866583      1.986969
  C      -2.679531      8.373506      2.474142
  C      -3.770223      9.245661      2.586338
  C      -5.033051      8.775372      2.957612
  C      -5.227997      7.421591      3.223482
  C      -4.141537      6.537219      3.150378
  C      -4.405955      5.088421      3.408757
  O      -5.358442      4.501933      2.895182
  N      -3.563929      4.380737      4.258194
  C      -2.489753      4.835450      4.899449
  C      -2.878422      7.018891      2.772213
  C     -10.474807     -2.445567      7.008959
  C      -9.180539     -2.767949      6.248113
  C      -9.058752     -1.976424      4.970116
  C      -9.735074     -2.381263      3.809685
  C      -9.706064     -1.601089      2.651178
  C      -9.017454     -0.390171      2.641066
  C      -8.307751      0.014380      3.779572
  C      -7.634388      1.351195      3.786719
  O      -8.107546      2.308465      3.178778
  N      -6.419657      1.418665      4.456325
  C      -6.230335      2.252920      5.421051
  C      -8.319206     -0.788925      4.926722
  H      -4.101755     -5.127897      7.531614
  H      -3.604799     -3.458373      7.880181
  H      -4.424828     -4.421769      9.133673
  H      -6.529562     -4.448345      7.770298
  H      -6.029007     -2.787949      8.107487
  H      -6.628080     -5.272586      5.489727
  H      -6.562385     -4.777451      3.058633
  H      -5.586095     -2.621672      2.249685
  H      -2.484862     -1.426473      5.437365
  H      -4.882303     -1.442716      6.330304
  H      -0.241113      9.176270      0.126339
  H      -1.349856      7.781784      0.093109
  H      -1.997098      9.431444     -0.015920
  H      -0.537949      8.260128      2.437404
  H      -1.187033      9.901777      2.328852
  H      -3.628706     10.307627      2.368918
  H      -5.871540      9.469533      3.031769
  H      -6.213561      7.036163      3.488566
  H      -2.202001      5.890913      5.012193
  H      -2.039703      6.327483      2.657617
  H     -11.358424     -2.669776      6.393011
  H     -10.515844     -1.378761      7.275976
  H     -10.546791     -3.034214      7.935285
  H      -9.147976     -3.845305      6.017200
  H      -8.313628     -2.554852      6.892146
  H     -10.296992     -3.318693      3.818742
  H     -10.236660     -1.934522      1.757030
  H      -9.015742      0.251958      1.759829
  H      -7.075330      2.783760      5.897069
  H      -7.762182     -0.468951      5.811376
  N      -3.078352      2.093417      2.874687
  H      -2.151546      2.243567      2.465086
  H      -3.710152      2.807353      2.491909
  H      -3.464501      1.181746      2.553484
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.233657373430
  N      -1.952806      0.663791      5.690220
  Mo     -3.195882      2.250441      5.076327
  N      -5.021881      2.534025      5.925292
  C      -4.992790      3.349699      7.140109
  C      -4.106074      2.638823      8.145426
  N      -2.763389      2.439603      7.528142
  C      -2.112897      1.184520      8.004255
  C      -1.193142      0.611194      6.920953
  C      -1.899070      3.635511      7.781262
  C      -0.987885      3.945576      6.589155
  N      -1.827595      3.827462      5.419624
  H      -0.264678      1.187943      6.821338
  H      -0.917021     -0.424697      7.178678
  H      -1.578726      1.358211      8.952612
  H      -2.908911      0.451283      8.189203
  H      -0.577226      4.963273      6.692933
  H      -0.143390      3.248503      6.516275
  H      -2.565402      4.496929      7.923589
  H      -1.323954      3.495256      8.710508
  H      -6.009112      3.475957      7.542720
  H      -4.604773      4.359789      6.917492
  H      -4.534029      1.649667      8.351985
  H      -4.024120      3.187789      9.097586
  C      -4.383396     -4.234791      8.049755
  C      -5.740257     -3.722322      7.545675
  C      -5.718775     -3.419319      6.068856
  C      -6.194761     -4.341106      5.127781
  C      -6.156985     -4.060809      3.757625
  C      -5.617830     -2.862576      3.304874
  C      -5.118721     -1.931946      4.230877
  C      -4.518125     -0.683920      3.715104
  O      -4.614378     -0.322189      2.540711
  N      -3.757865      0.096867      4.609859
  C      -2.707432     -0.352258      5.267762
  C      -5.191153     -2.211374      5.604278
  C      -1.182140      8.808841      0.497715
  C      -1.311504      8.863988      2.027489
  C      -2.658226      8.379771      2.501309
  C      -3.742153      9.259243      2.611388
  C      -5.010208      8.797449      2.971800
  C      -5.216402      7.445187      3.227641
  C      -4.136845      6.553401      3.155072
  C      -4.409930      5.105767      3.406463
  O      -5.356857      4.525282      2.876420
  N      -3.573859      4.392359      4.253980
  C      -2.493005      4.840926      4.890437
  C      -2.868282      7.026341      2.788952
  C     -10.483341     -2.408447      7.046593
  C      -9.188412     -2.746492      6.297960
  C      -9.062699     -1.981767      5.004042
  C      -9.734533     -2.410434      3.850867
  C      -9.703273     -1.652708      2.677152
  C      -9.016494     -0.441140      2.644028
  C      -8.309687     -0.013791      3.774544
  C      -7.640657      1.324821      3.760078
  O      -8.121725      2.273756      3.142371
  N      -6.421222      1.405434      4.430379
  C      -6.241342      2.250396      5.386811
  C      -8.324532     -0.793961      4.938378
  H      -4.094007     -5.154854      7.521886
  H      -3.592661     -3.487999      7.877989
  H      -4.418292     -4.453358      9.126472
  H      -6.520073     -4.469280      7.756172
  H      -6.016631     -2.811583      8.101641
  H      -6.617737     -5.286527      5.475547
  H      -6.552621     -4.784147      3.043593
  H      -5.575073     -2.626039      2.241378
  H      -2.470038     -1.417145      5.417073
  H      -4.861892     -1.463334      6.327844
  H      -0.195054      9.168036      0.175870
  H      -1.310468      7.781063      0.129017
  H      -1.948578      9.433869      0.017351
  H      -0.517543      8.252843      2.484783
  H      -1.155993      9.897302      2.373209
  H      -3.591273     10.320060      2.402297
  H      -5.843562      9.497006      3.045326
  H      -6.205971      7.066610      3.484513
  H      -2.205314      5.895654      5.013927
  H      -2.034032      6.329915      2.676324
  H     -11.364121     -2.646027      6.433286
  H     -10.524119     -1.337196      7.289844
  H     -10.558702     -2.977603      7.984321
  H      -9.155668     -3.827849      6.090884
  H      -8.323584     -2.519347      6.938568
  H     -10.296114     -3.348072      3.877739
  H     -10.230626     -2.004324      1.788979
  H      -9.013102      0.183755      1.750623
  H      -7.088466      2.783535      5.853069
  H      -7.772188     -0.455290      5.817374
  N      -3.127127      2.101156      2.862154
  H      -2.211512      2.253700      2.428979
  H      -3.767660      2.816645      2.495020
  H      -3.516622      1.188726      2.544854
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.234104277689
  N      -1.928290      0.660112      5.662511
  Mo     -3.184534      2.235942      5.069537
  N      -5.013541      2.523641      5.910894
  C      -4.993308      3.337205      7.127962
  C      -4.095254      2.633740      8.130699
  N      -2.753382      2.437622      7.507027
  C      -2.095054      1.184885      7.981161
  C      -1.173991      0.613542      6.898795
  C      -1.894782      3.638874      7.752466
  C      -0.969768      3.934802      6.568099
  N      -1.792018      3.805475      5.384009
  H      -0.246319      1.191570      6.800983
  H      -0.895385     -0.421470      7.157231
  H      -1.558885      1.361800      8.928246
  H      -2.888706      0.449545      8.169648
  H      -0.560421      4.953917      6.664898
  H      -0.123046      3.238932      6.514182
  H      -2.565959      4.500290      7.871852
  H      -1.332246      3.515381      8.691813
  H      -6.009962      3.446084      7.535139
  H      -4.619722      4.353254      6.907657
  H      -4.517607      1.644182      8.346959
  H      -4.008192      3.188737      9.078890
  C      -4.406665     -4.224778      8.105190
  C      -5.759570     -3.706117      7.596486
  C      -5.737315     -3.417924      6.116541
  C      -6.226664     -4.344218      5.184934
  C      -6.187385     -4.079331      3.812098
  C      -5.634510     -2.891526      3.347205
  C      -5.122656     -1.956268      4.263392
  C      -4.512780     -0.717788      3.732741
  O      -4.603430     -0.372417      2.554430
  N      -3.759665      0.079381      4.625309
  C      -2.692852     -0.360778      5.260466
  C      -5.195454     -2.220847      5.639414
  C      -1.219656      8.851670      0.498415
  C      -1.324201      8.888249      2.029143
  C      -2.662514      8.394876      2.519618
  C      -3.745503      9.272397      2.660091
  C      -5.007580      8.803507      3.034992
  C      -5.208149      7.446370      3.275819
  C      -4.128952      6.555928      3.173700
  C      -4.399187      5.104124      3.412001
  O      -5.351773      4.529285      2.884881
  N      -3.562798      4.382594      4.254894
  C      -2.474819      4.822619      4.879633
  C      -2.866898      7.035546      2.792261
  C     -10.476108     -2.396998      7.016627
  C      -9.185257     -2.744762      6.263540
  C      -9.057368     -1.981167      4.968308
  C      -9.730122     -2.406470      3.814420
  C      -9.693301     -1.650081      2.639247
  C      -9.000089     -0.442545      2.604684
  C      -8.294104     -0.017640      3.736465
  C      -7.623984      1.318804      3.726148
  O      -8.080796      2.264592      3.090807
  N      -6.411475      1.394289      4.411816
  C      -6.232023      2.244395      5.363694
  C      -8.315119     -0.796797      4.902236
  H      -4.125169     -5.152410      7.586105
  H      -3.609914     -3.486264      7.925632
  H      -4.442628     -4.432497      9.183920
  H      -6.545227     -4.445340      7.813997
  H      -6.028988     -2.788097      8.144101
  H      -6.661324     -5.280854      5.542957
  H      -6.593043     -4.806226      3.105952
  H      -5.589937     -2.666654      2.281760
  H      -2.442981     -1.423320      5.409720
  H      -4.854062     -1.469635      6.354978
  H      -0.238589      9.217459      0.164655
  H      -1.351691      7.827487      0.120850
  H      -1.994762      9.480899      0.037626
  H      -0.521511      8.273743      2.467373
  H      -1.165104      9.918670      2.382898
  H      -3.598981     10.337325      2.462587
  H      -5.840724      9.501457      3.131549
  H      -6.193459      7.063070      3.543994
  H      -2.187560      5.876216      5.014666
  H      -2.033808      6.341322      2.655532
  H     -11.360843     -2.627370      6.406239
  H     -10.510360     -1.325126      7.260370
  H     -10.551937     -2.966323      7.955098
  H      -9.158470     -3.826638      6.057328
  H      -8.316645     -2.523772      6.901401
  H     -10.296797     -3.340556      3.842056
  H     -10.221742     -1.999327      1.750782
  H      -8.992912      0.181493      1.709791
  H      -7.080102      2.786567      5.819739
  H      -7.763009     -0.460648      5.782556
  N      -3.149287      2.090052      2.850727
  H      -2.243909      2.246486      2.398894
  H      -3.797274      2.804423      2.494324
  H      -3.534341      1.175081      2.536149
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.234291575839
  N      -1.924995      0.672719      5.648691
  Mo     -3.197354      2.246224      5.073261
  N      -5.032225      2.523722      5.901901
  C      -5.007059      3.328444      7.126920
  C      -4.091067      2.629565      8.115186
  N      -2.756397      2.439495      7.469323
  C      -2.085089      1.198807      7.958679
  C      -1.160858      0.632432      6.879096
  C      -1.897441      3.642270      7.722497
  C      -0.962328      3.929016      6.544127
  N      -1.782437      3.804425      5.357298
  H      -0.237508      1.216134      6.775273
  H      -0.875107     -0.400658      7.137019
  H      -1.554009      1.391621      8.904928
  H      -2.872189      0.457226      8.151183
  H      -0.545342      4.945363      6.636992
  H      -0.121377      3.225913      6.496662
  H      -2.566585      4.506683      7.834378
  H      -1.345735      3.517499      8.667894
  H      -6.019321      3.418409      7.548769
  H      -4.649597      4.351211      6.912441
  H      -4.506370      1.638476      8.338124
  H      -3.990403      3.186824      9.060637
  C      -4.397559     -4.231782      8.132935
  C      -5.749367     -3.716695      7.617857
  C      -5.725201     -3.427702      6.137732
  C      -6.206884     -4.356742      5.203851
  C      -6.166115     -4.090767      3.831894
  C      -5.621658     -2.898680      3.367426
  C      -5.119409     -1.961287      4.284326
  C      -4.520411     -0.714641      3.756593
  O      -4.610735     -0.370168      2.578641
  N      -3.775093      0.087145      4.650978
  C      -2.691306     -0.348009      5.260040
  C      -5.190035     -2.228634      5.660339
  C      -1.219717      8.846144      0.498635
  C      -1.309707      8.882108      2.030641
  C      -2.647666      8.401505      2.533067
  C      -3.721055      9.289090      2.688207
  C      -4.984098      8.830867      3.072129
  C      -5.197255      7.474875      3.308408
  C      -4.127773      6.574745      3.192790
  C      -4.404831      5.122912      3.426454
  O      -5.357933      4.553732      2.896042
  N      -3.570370      4.397188      4.268767
  C      -2.472026      4.826480      4.880923
  C      -2.864612      7.043367      2.802542
  C     -10.493490     -2.388505      6.997691
  C      -9.199886     -2.741289      6.253600
  C      -9.065177     -1.984503      4.956006
  C      -9.734754     -2.414909      3.800857
  C      -9.696468     -1.664244      2.622127
  C      -9.001001     -0.457782      2.583464
  C      -8.296197     -0.028219      3.715978
  C      -7.624061      1.305307      3.698659
  O      -8.065958      2.246416      3.046285
  N      -6.427107      1.387784      4.409298
  C      -6.250286      2.241585      5.358351
  C      -8.323010     -0.800433      4.886636
  H      -4.110657     -5.158699      7.615507
  H      -3.602657     -3.491109      7.956920
  H      -4.438715     -4.439658      9.211624
  H      -6.533647     -4.458592      7.830758
  H      -6.024186     -2.800322      8.165576
  H      -6.635617     -5.296241      5.560464
  H      -6.563724     -4.820496      3.124902
  H      -5.576513     -2.671990      2.302524
  H      -2.428665     -1.408970      5.400235
  H      -4.852190     -1.475016      6.375352
  H      -0.238489      9.202027      0.154682
  H      -1.366026      7.823424      0.122192
  H      -1.993151      9.483160      0.046616
  H      -0.509438      8.258877      2.460336
  H      -1.136614      9.910717      2.383105
  H      -3.565992     10.353251      2.494461
  H      -5.809511      9.536479      3.179584
  H      -6.184186      7.100290      3.583174
  H      -2.179960      5.877884      5.024565
  H      -2.039640      6.340896      2.655857
  H     -11.374611     -2.619908      6.383306
  H     -10.527195     -1.316391      7.237228
  H     -10.574213     -2.954038      7.937132
  H      -9.174832     -3.823747      6.052641
  H      -8.334627     -2.519179      6.895397
  H     -10.302594     -3.348592      3.829807
  H     -10.224313     -2.017994      1.733953
  H      -8.990725      0.161200      1.684870
  H      -7.097038      2.784679      5.814209
  H      -7.772310     -0.459067      5.766871
  N      -3.199318      2.076090      2.851605
  H      -2.300287      2.234704      2.386976
  H      -3.858075      2.782787      2.499178
  H      -3.579464      1.154393      2.555557
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.234354118698
  N      -1.909909      0.684985      5.621923
  Mo     -3.199566      2.238665      5.056514
  N      -5.031882      2.509653      5.893230
  C      -5.020287      3.309334      7.120668
  C      -4.097535      2.617866      8.109048
  N      -2.758102      2.443017      7.471341
  C      -2.074689      1.203397      7.940330
  C      -1.148602      0.650549      6.854587
  C      -1.914253      3.657170      7.706252
  C      -0.972304      3.938387      6.532458
  N      -1.778161      3.797072      5.336339
  H      -0.230928      1.241670      6.752003
  H      -0.851174     -0.379724      7.110087
  H      -1.535654      1.389238      8.883618
  H      -2.855584      0.456013      8.134239
  H      -0.565226      4.958901      6.619729
  H      -0.123954      3.244517      6.498575
  H      -2.594055      4.515710      7.800920
  H      -1.366809      3.555026      8.657104
  H      -6.034533      3.384598      7.541906
  H      -4.676131      4.337144      6.911429
  H      -4.501547      1.622565      8.331349
  H      -4.010802      3.177488      9.054665
  C      -4.378876     -4.257426      8.146820
  C      -5.727556     -3.739847      7.629710
  C      -5.701931     -3.450731      6.149820
  C      -6.181371     -4.380640      5.219415
  C      -6.144017     -4.117913      3.846716
  C      -5.605832     -2.927259      3.376572
  C      -5.103521     -1.988684      4.290356
  C      -4.513194     -0.745397      3.754225
  O      -4.588440     -0.413624      2.572582
  N      -3.774580      0.073315      4.647378
  C      -2.679754     -0.346381      5.246499
  C      -5.168753     -2.253152      5.667551
  C      -1.212803      8.850010      0.534365
  C      -1.316070      8.876911      2.066415
  C      -2.657992      8.392872      2.554056
  C      -3.732985      9.279439      2.709809
  C      -4.998197      8.819510      3.083069
  C      -5.213438      7.462573      3.309228
  C      -4.142685      6.563065      3.192513
  C      -4.420344      5.112064      3.420686
  O      -5.373760      4.540788      2.893654
  N      -3.581922      4.384411      4.259692
  C      -2.486738      4.817634      4.868035
  C      -2.877140      7.033481      2.812377
  C     -10.511570     -2.307593      7.010735
  C      -9.227654     -2.689300      6.261892
  C      -9.085476     -1.951082      4.956262
  C      -9.762774     -2.388185      3.807337
  C      -9.711961     -1.655969      2.620571
  C      -9.000026     -0.458301      2.567876
  C      -8.289835     -0.022000      3.695889
  C      -7.598812      1.302453      3.662465
  O      -8.044761      2.248894      3.015199
  N      -6.409823      1.381516      4.378599
  C      -6.243085      2.229248      5.334023
  C      -8.325571     -0.778891      4.873015
  H      -4.092599     -5.185238      7.631976
  H      -3.582821     -3.519323      7.971426
  H      -4.422421     -4.463969      9.225095
  H      -6.510657     -4.481985      7.842365
  H      -6.003374     -2.822947      8.175260
  H      -6.607124     -5.318743      5.579727
  H      -6.539348     -4.849057      3.143459
  H      -5.565660     -2.702254      2.310310
  H      -2.401081     -1.402171      5.396161
  H      -4.829373     -1.499401      6.379479
  H      -0.228378      9.208086      0.201544
  H      -1.355982      7.829935      0.148761
  H      -1.981957      9.489947      0.079415
  H      -0.519339      8.251165      2.498797
  H      -1.147043      9.903238      2.427639
  H      -3.576281     10.344433      2.525846
  H      -5.823544      9.525034      3.191782
  H      -6.201777      7.087254      3.577309
  H      -2.209158      5.871987      5.021027
  H      -2.050718      6.331427      2.668346
  H     -11.403270     -2.531733      6.405372
  H     -10.524571     -1.231790      7.239475
  H     -10.595676     -2.860092      7.956798
  H      -9.222978     -3.774900      6.072451
  H      -8.353268     -2.472795      6.895608
  H     -10.343835     -3.313476      3.847819
  H     -10.244049     -2.015234      1.736928
  H      -8.980052      0.146974      1.662015
  H      -7.095452      2.772713      5.778618
  H      -7.767712     -0.434379      5.748665
  N      -3.187754      2.079024      2.837209
  H      -2.291989      2.254345      2.374410
  H      -3.858872      2.772495      2.484228
  H      -3.545137      1.151313      2.539569
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.234588066469
  N      -1.912184      0.686008      5.619463
  Mo     -3.203371      2.244545      5.055899
  N      -5.035937      2.527728      5.891849
  C      -5.015880      3.327345      7.117516
  C      -4.096625      2.628867      8.104222
  N      -2.761135      2.445623      7.462425
  C      -2.081688      1.203592      7.935253
  C      -1.151664      0.648977      6.851878
  C      -1.912213      3.654593      7.704780
  C      -0.967493      3.933766      6.534020
  N      -1.775951      3.797531      5.338626
  H      -0.232591      1.238714      6.750699
  H      -0.856852     -0.382118      7.108299
  H      -1.546763      1.389131      8.881559
  H      -2.864618      0.456945      8.125772
  H      -0.557238      4.952746      6.624981
  H      -0.121731      3.237299      6.498506
  H      -2.587989      4.515899      7.800258
  H      -1.368235      3.546073      8.657005
  H      -6.029184      3.408763      7.540770
  H      -4.666381      4.353908      6.908102
  H      -4.506843      1.635713      8.325994
  H      -4.004404      3.187204      9.049954
  C      -4.427431     -4.261174      8.133921
  C      -5.768455     -3.717538      7.620443
  C      -5.740667     -3.429273      6.140971
  C      -6.239109     -4.353115      5.209784
  C      -6.200847     -4.091267      3.837115
  C      -5.641448     -2.908056      3.367329
  C      -5.120161     -1.975673      4.282011
  C      -4.513602     -0.736605      3.748641
  O      -4.586310     -0.400068      2.567255
  N      -3.777318      0.077719      4.646189
  C      -2.681237     -0.343212      5.242398
  C      -5.188391     -2.238868      5.658978
  C      -1.209374      8.839980      0.528763
  C      -1.310213      8.873504      2.061223
  C      -2.652328      8.393624      2.551809
  C      -3.725157      9.282572      2.706719
  C      -4.990803      8.825919      3.082108
  C      -5.209270      7.469784      3.311265
  C      -4.140692      6.568077      3.195816
  C      -4.419535      5.117532      3.425836
  O      -5.371864      4.546690      2.896956
  N      -3.580211      4.390250      4.263569
  C      -2.481945      4.820872      4.873730
  C      -2.874402      7.035491      2.813761
  C     -10.474210     -2.364033      7.019529
  C      -9.177661     -2.716401      6.276131
  C      -9.045534     -1.972291      4.971746
  C      -9.701876     -2.424284      3.819893
  C      -9.656783     -1.691881      2.632839
  C      -8.972994     -0.478719      2.582833
  C      -8.284054     -0.026591      3.713496
  C      -7.614877      1.308817      3.676788
  O      -8.067501      2.242337      3.013264
  N      -6.417160      1.400885      4.384048
  C      -6.248076      2.251146      5.336332
  C      -8.312038     -0.784472      4.891031
  H      -4.160258     -5.195010      7.617948
  H      -3.616307     -3.537648      7.957237
  H      -4.473174     -4.466125      9.212649
  H      -6.566701     -4.445579      7.833502
  H      -6.025321     -2.795427      8.167581
  H      -6.682329     -5.285451      5.569490
  H      -6.613498     -4.817023      3.132484
  H      -5.602199     -2.683656      2.300959
  H      -2.400932     -1.398612      5.391000
  H      -4.835743     -1.488666      6.370544
  H      -0.224725      9.194744      0.192999
  H      -1.355091      7.818189      0.148245
  H      -1.978699      9.479534      0.072235
  H      -0.514042      8.247209      2.494810
  H      -1.139171      9.901151      2.417891
  H      -3.566479     10.347129      2.520221
  H      -5.814632      9.533378      3.190060
  H      -6.198148      7.096851      3.580559
  H      -2.204209      5.874562      5.030611
  H      -2.050510      6.330993      2.669829
  H     -11.357636     -2.605595      6.409960
  H     -10.512746     -1.288852      7.248068
  H     -10.549516     -2.920565      7.965357
  H      -9.147719     -3.801345      6.086604
  H      -8.312248     -2.483245      6.914769
  H     -10.259276     -3.363550      3.857247
  H     -10.169889     -2.064114      1.746896
  H      -8.956427      0.125225      1.676437
  H      -7.097671      2.795922      5.783285
  H      -7.769740     -0.427843      5.767920
  N      -3.185202      2.098424      2.838722
  H      -2.286830      2.282592      2.383142
  H      -3.861341      2.790373      2.490013
  H      -3.539271      1.170431      2.536986
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.234568246695
  N      -1.921902      0.685913      5.652043
  Mo     -3.208093      2.251087      5.073190
  N      -5.048789      2.539491      5.893578
  C      -5.027611      3.338288      7.119479
  C      -4.116141      2.637327      8.112988
  N      -2.776058      2.449719      7.479283
  C      -2.102729      1.208031      7.963855
  C      -1.165793      0.648617      6.887786
  C      -1.922953      3.655445      7.729233
  C      -0.970215      3.931165      6.561982
  N      -1.775973      3.798852      5.363715
  H      -0.244318      1.235724      6.790049
  H      -0.875022     -0.382245      7.148953
  H      -1.577515      1.397073      8.915350
  H      -2.888008      0.462298      8.148720
  H      -0.555772      4.948531      6.655614
  H      -0.127109      3.230433      6.530007
  H      -2.595723      4.519482      7.822307
  H      -1.385161      3.541561      8.684930
  H      -6.042988      3.426395      7.538004
  H      -4.671898      4.363292      6.910199
  H      -4.530722      1.644951      8.331098
  H      -4.027989      3.194205      9.060263
  C      -4.386039     -4.303374      8.098974
  C      -5.735508     -3.767348      7.599652
  C      -5.716263     -3.455687      6.123872
  C      -6.200978     -4.373340      5.180798
  C      -6.162796     -4.093929      3.811545
  C      -5.615308     -2.899715      3.357376
  C      -5.111197     -1.971715      4.283413
  C      -4.509071     -0.725114      3.763798
  O      -4.577056     -0.382638      2.582671
  N      -3.779141      0.083881      4.667781
  C      -2.687259     -0.339877      5.271102
  C      -5.181767     -2.251406      5.657412
  C      -1.228648      8.824633      0.483516
  C      -1.307917      8.867659      2.015574
  C      -2.643681      8.390113      2.526490
  C      -3.713964      9.279978      2.687211
  C      -4.975393      8.824851      3.078348
  C      -5.191729      7.469105      3.317002
  C      -4.125006      6.566791      3.196753
  C      -4.402848      5.116502      3.430734
  O      -5.357846      4.545790      2.906367
  N      -3.568080      4.393613      4.274592
  C      -2.470087      4.822862      4.890017
  C      -2.862960      7.032807      2.799012
  C     -10.479407     -2.358259      7.023157
  C      -9.180838     -2.702832      6.280746
  C      -9.056156     -1.955944      4.975651
  C      -9.724710     -2.402944      3.825662
  C      -9.699743     -1.660502      2.639912
  C      -9.015248     -0.448142      2.588963
  C      -8.310060     -0.003285      3.716625
  C      -7.640054      1.332467      3.678528
  O      -8.067967      2.251463      2.988696
  N      -6.438144      1.425107      4.379982
  C      -6.263078      2.272388      5.333683
  C      -8.324265     -0.767032      4.893504
  H      -4.110927     -5.225804      7.567375
  H      -3.583825     -3.568836      7.930493
  H      -4.425241     -4.525699      9.175172
  H      -6.523532     -4.507752      7.804934
  H      -6.000291     -2.857248      8.162600
  H      -6.630186     -5.315979      5.528366
  H      -6.562194     -4.815798      3.097456
  H      -5.570009     -2.663998      2.294769
  H      -2.411799     -1.396713      5.421879
  H      -4.838905     -1.506279      6.378648
  H      -0.248886      9.177280      0.132302
  H      -1.379580      7.800077      0.113732
  H      -2.004068      9.461508      0.032986
  H      -0.506202      8.243575      2.442858
  H      -1.132307      9.897737      2.362066
  H      -3.557532     10.344102      2.491559
  H      -5.798024      9.532769      3.189871
  H      -6.177838      7.097007      3.596680
  H      -2.189160      5.875530      5.045355
  H      -2.042696      6.327313      2.647563
  H     -11.357181     -2.604684      6.411609
  H     -10.525464     -1.282967      7.252246
  H     -10.552259     -2.916975      7.968508
  H      -9.144273     -3.787848      6.090598
  H      -8.319602     -2.464372      6.920125
  H     -10.282105     -3.342119      3.864091
  H     -10.228008     -2.025739      1.756129
  H      -9.014755      0.164403      1.684200
  H      -7.110829      2.822463      5.781040
  H      -7.771890     -0.414012      5.768185
  N      -3.177818      2.090859      2.858196
  H      -2.275028      2.273133      2.410653
  H      -3.851942      2.781155      2.503161
  H      -3.535132      1.160274      2.561461
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.234726702272
  N      -1.912462      0.697076      5.629937
  Mo     -3.208163      2.258448      5.064221
  N      -5.045005      2.524180      5.893742
  C      -5.030749      3.316519      7.125147
  C      -4.109020      2.621067      8.111230
  N      -2.769529      2.447342      7.472702
  C      -2.088429      1.206123      7.945999
  C      -1.153415      0.656874      6.863879
  C      -1.920734      3.657757      7.719719
  C      -0.969625      3.938335      6.552754
  N      -1.773374      3.805181      5.353141
  H      -0.233987      1.247046      6.766669
  H      -0.858355     -0.374362      7.119452
  H      -1.560760      1.391246      8.896452
  H      -2.869696      0.455827      8.129513
  H      -0.559506      4.957196      6.647236
  H      -0.123643      3.242297      6.520245
  H      -2.596718      4.518658      7.812921
  H      -1.382193      3.547221      8.674701
  H      -6.045476      3.389763      7.546542
  H      -4.687935      4.347127      6.922271
  H      -4.513978      1.623904      8.325908
  H      -4.023112      3.174505      9.060815
  C      -4.409822     -4.285512      8.106699
  C      -5.752033     -3.735168      7.604862
  C      -5.729938     -3.431346      6.128299
  C      -6.223464     -4.349352      5.190589
  C      -6.189341     -4.075321      3.820180
  C      -5.637687     -2.885764      3.359248
  C      -5.121149     -1.958782      4.280579
  C      -4.512414     -0.718693      3.755213
  O      -4.586039     -0.372710      2.577102
  N      -3.778738      0.091406      4.659690
  C      -2.680647     -0.330758      5.252327
  C      -5.186733     -2.233296      5.655553
  C      -1.212650      8.823579      0.505904
  C      -1.304511      8.867418      2.038279
  C      -2.644907      8.392582      2.539002
  C      -3.716213      9.283938      2.691802
  C      -4.981121      8.831140      3.074538
  C      -5.200391      7.476234      3.313010
  C      -4.132948      6.572474      3.200232
  C      -4.413451      5.123570      3.436075
  O      -5.366003      4.549964      2.911136
  N      -3.573537      4.399007      4.276338
  C      -2.474539      4.829345      4.887201
  C      -2.867348      7.036113      2.810702
  C     -10.476590     -2.350696      7.025319
  C      -9.180059     -2.708342      6.288454
  C      -9.046628     -1.972341      4.980108
  C      -9.713257     -2.425840      3.831723
  C      -9.678296     -1.694069      2.641937
  C      -8.990335     -0.483258      2.585589
  C      -8.288335     -0.031321      3.712066
  C      -7.613691      1.302554      3.665244
  O      -8.054291      2.224491      2.982570
  N      -6.419226      1.401181      4.373834
  C      -6.255226      2.245243      5.332754
  C      -8.308950     -0.786535      4.892384
  H      -4.146126     -5.214416      7.580624
  H      -3.598157     -3.562124      7.934117
  H      -4.451376     -4.501187      9.183762
  H      -6.549586     -4.464399      7.814428
  H      -6.005380     -2.818787      8.162661
  H      -6.658647     -5.287483      5.543271
  H      -6.596761     -4.797082      3.110687
  H      -5.599038     -2.653149      2.295253
  H      -2.400745     -1.386514      5.399656
  H      -4.836541     -1.488077      6.372583
  H      -0.228922      9.172678      0.162529
  H      -1.364069      7.800106      0.133210
  H      -1.982156      9.462753      0.049155
  H      -0.506988      8.242321      2.471659
  H      -1.129846      9.896990      2.387319
  H      -3.557373     10.347425      2.496811
  H      -5.804019      9.540544      3.180056
  H      -6.189206      7.106219      3.586803
  H      -2.198429      5.882734      5.047075
  H      -2.045269      6.329285      2.667191
  H     -11.356253     -2.595968      6.414253
  H     -10.514075     -1.274209      7.247550
  H     -10.556089     -2.901145      7.972929
  H      -9.151880     -3.794451      6.105031
  H      -8.316991     -2.471283      6.927721
  H     -10.275186     -3.362767      3.874611
  H     -10.203942     -2.065014      1.759018
  H      -8.983096      0.121484      1.677322
  H      -7.107517      2.782733      5.783412
  H      -7.758115     -0.428758      5.766074
  N      -3.186694      2.090621      2.849674
  H      -2.287358      2.279209      2.397702
  H      -3.868776      2.773858      2.495365
  H      -3.537209      1.156322      2.557359
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.234755462788
  N      -1.901921      0.694849      5.617210
  Mo     -3.207950      2.249716      5.057439
  N      -5.043242      2.524562      5.891813
  C      -5.026428      3.318728      7.120662
  C      -4.099757      2.622963      8.102174
  N      -2.765631      2.446982      7.454352
  C      -2.078157      1.209655      7.930922
  C      -1.141847      0.660670      6.850098
  C      -1.920266      3.658440      7.702038
  C      -0.968954      3.937501      6.536920
  N      -1.772067      3.798409      5.337996
  H      -0.225443      1.254050      6.750936
  H      -0.842419     -0.368792      7.107942
  H      -1.550244      1.399703      8.879498
  H      -2.855827      0.457387      8.117481
  H      -0.562858      4.958126      6.629620
  H      -0.120706      3.244213      6.505864
  H      -2.598520      4.518304      7.790780
  H      -1.384373      3.551461      8.658601
  H      -6.039037      3.391834      7.546314
  H      -4.685600      4.349121      6.915620
  H      -4.503637      1.626499      8.320458
  H      -4.007450      3.177407      9.049764
  C      -4.424449     -4.293705      8.126705
  C      -5.758510     -3.730650      7.617504
  C      -5.729053     -3.435817      6.139755
  C      -6.225723     -4.356243      5.206033
  C      -6.186829     -4.089895      3.834781
  C      -5.628958     -2.905106      3.368717
  C      -5.110314     -1.975875      4.286008
  C      -4.502016     -0.738097      3.756361
  O      -4.562682     -0.403712      2.573899
  N      -3.771985      0.077455      4.659733
  C      -2.667496     -0.337390      5.246223
  C      -5.177805     -2.243665      5.661879
  C      -1.221527      8.831212      0.524268
  C      -1.315128      8.861636      2.056788
  C      -2.656566      8.384226      2.553277
  C      -3.727322      9.274761      2.713286
  C      -4.992763      8.820024      3.093165
  C      -5.213210      7.463976      3.322204
  C      -4.146281      6.560897      3.202164
  C      -4.424280      5.110655      3.434240
  O      -5.380797      4.538345      2.915479
  N      -3.579646      4.386703      4.270642
  C      -2.481027      4.820465      4.877059
  C      -2.880292      7.026576      2.815171
  C     -10.483618     -2.323646      7.022135
  C      -9.187102     -2.687718      6.284694
  C      -9.050300     -1.954693      4.974589
  C      -9.710184     -2.412998      3.825326
  C      -9.663636     -1.689528      2.632408
  C      -8.972832     -0.480811      2.573614
  C      -8.279365     -0.022976      3.701260
  C      -7.596875      1.306405      3.647754
  O      -8.036908      2.229724      2.962842
  N      -6.411453      1.405506      4.366950
  C      -6.251156      2.248079      5.328795
  C      -8.310694     -0.770551      4.884972
  H      -4.169846     -5.228584      7.606832
  H      -3.604029     -3.580670      7.952730
  H      -4.472050     -4.502658      9.204509
  H      -6.565350     -4.449346      7.828262
  H      -6.002780     -2.808278      8.169307
  H      -6.667260     -5.290020      5.562675
  H      -6.597458     -4.813045      3.128475
  H      -5.589785     -2.677061      2.303755
  H      -2.378621     -1.390559      5.395810
  H      -4.825241     -1.496193      6.375001
  H      -0.236653      9.181378      0.183842
  H      -1.374922      7.811610      0.142532
  H      -1.989005      9.475237      0.073871
  H      -0.519264      8.232362      2.483887
  H      -1.139506      9.887597      2.414734
  H      -3.567346     10.339062      2.526747
  H      -5.814788      9.528924      3.205014
  H      -6.201928      7.092713      3.595568
  H      -2.210070      5.875168      5.037884
  H      -2.058039      6.320333      2.668315
  H     -11.365820     -2.566808      6.411304
  H     -10.517629     -1.246833      7.242906
  H     -10.563988     -2.872087      7.971671
  H      -9.162515     -3.774070      6.102762
  H      -8.322209     -2.453211      6.924586
  H     -10.272253     -3.349511      3.869285
  H     -10.180553     -2.066046      1.748706
  H      -8.954409      0.116113      1.662457
  H      -7.105601      2.785627      5.776468
  H      -7.764086     -0.409416      5.759071
  N      -3.189990      2.098506      2.845460
  H      -2.292335      2.296636      2.394921
  H      -3.876301      2.781276      2.498769
  H      -3.535438      1.165426      2.545318
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.234833394011
  N      -1.905948      0.700414      5.625034
  Mo     -3.210378      2.257736      5.062754
  N      -5.048226      2.528352      5.891692
  C      -5.035549      3.319190      7.122851
  C      -4.111989      2.622766      8.107222
  N      -2.773942      2.449472      7.466245
  C      -2.089290      1.209787      7.940463
  C      -1.150046      0.662588      6.860872
  C      -1.928377      3.660780      7.715759
  C      -0.971580      3.939479      6.553666
  N      -1.769634      3.801731      5.350626
  H      -0.232006      1.254694      6.766118
  H      -0.852911     -0.367676      7.117909
  H      -1.564942      1.396198      8.892165
  H      -2.868545      0.457304      8.121592
  H      -0.564974      4.959891      6.648370
  H      -0.123363      3.245662      6.526390
  H      -2.606699      4.521032      7.801425
  H      -1.396177      3.553862      8.674716
  H      -6.050059      3.390769      7.545018
  H      -4.694891      4.350635      6.921123
  H      -4.515814      1.625235      8.321612
  H      -4.025078      3.175038      9.056919
  C      -4.414311     -4.315974      8.100668
  C      -5.750140     -3.745018      7.604490
  C      -5.728801     -3.437546      6.128509
  C      -6.228335     -4.351351      5.189698
  C      -6.195898     -4.074732      3.819670
  C      -5.639960     -2.886713      3.360379
  C      -5.117731     -1.963895      4.282749
  C      -4.506299     -0.725489      3.758288
  O      -4.563342     -0.388311      2.576069
  N      -3.776275      0.086789      4.664865
  C      -2.673110     -0.330399      5.252338
  C      -5.181021     -2.241092      5.657492
  C      -1.221210      8.817491      0.508003
  C      -1.310855      8.859710      2.040390
  C      -2.650654      8.384331      2.542611
  C      -3.721138      9.275582      2.698735
  C      -4.985430      8.822653      3.083326
  C      -5.204873      7.467597      3.320065
  C      -4.138208      6.563920      3.203782
  C      -4.417316      5.114872      3.440006
  O      -5.373786      4.541761      2.922287
  N      -3.573548      4.392052      4.277789
  C      -2.475346      4.825025      4.887326
  C      -2.873124      7.027759      2.812714
  C     -10.474301     -2.324502      7.033442
  C      -9.176551     -2.685275      6.296554
  C      -9.043340     -1.955137      4.984128
  C      -9.702212     -2.418768      3.836593
  C      -9.660240     -1.697188      2.641718
  C      -8.974568     -0.485790      2.579420
  C      -8.281549     -0.023018      3.705228
  C      -7.605228      1.309536      3.647119
  O      -8.043574      2.225186      2.952737
  N      -6.415101      1.414295      4.360515
  C      -6.256307      2.253174      5.324916
  C      -8.308200     -0.768533      4.890815
  H      -4.165345     -5.247006      7.571185
  H      -3.592985     -3.603999      7.927973
  H      -4.455832     -4.534096      9.177315
  H      -6.557367     -4.463277      7.814242
  H      -5.988635     -2.826839      8.165961
  H      -6.666976     -5.288177      5.541252
  H      -6.608940     -4.792687      3.109293
  H      -5.604385     -2.651323      2.296569
  H      -2.387250     -1.384461      5.402808
  H      -4.825514     -1.499011      6.375284
  H      -0.237675      9.166867      0.163385
  H      -1.373398      7.794124      0.134684
  H      -1.991459      9.457170      0.053354
  H      -0.512779      8.234287      2.471565
  H      -1.135905      9.888902      2.390152
  H      -3.562046     10.339103      2.505378
  H      -5.807444      9.532031      3.192015
  H      -6.193041      7.097597      3.595918
  H      -2.204430      5.879299      5.050035
  H      -2.051805      6.320872      2.667137
  H     -11.355216     -2.572949      6.423497
  H     -10.512887     -1.247038      7.251157
  H     -10.552184     -2.871021      7.984727
  H      -9.147263     -3.772181      6.117966
  H      -8.313003     -2.445332      6.935476
  H     -10.260353     -3.357449      3.883493
  H     -10.177058     -2.077314      1.759402
  H      -8.960616      0.110309      1.666893
  H      -7.111285      2.788806      5.774053
  H      -7.762208     -0.403609      5.763545
  N      -3.187088      2.098825      2.850674
  H      -2.288811      2.299594      2.402390
  H      -3.875538      2.777660      2.500486
  H      -3.529164      1.163310      2.553374
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.234866085057
  N      -1.895013      0.707116      5.622244
  Mo     -3.207513      2.261972      5.060723
  N      -5.049758      2.520167      5.885272
  C      -5.043756      3.306377      7.119519
  C      -4.118539      2.612467      8.104078
  N      -2.777780      2.447585      7.466219
  C      -2.089143      1.209045      7.938770
  C      -1.143334      0.669011      6.860790
  C      -1.937034      3.661140      7.722472
  C      -0.975378      3.944871      6.565663
  N      -1.766587      3.806912      5.357997
  H      -0.226842      1.264610      6.771589
  H      -0.843832     -0.361198      7.116119
  H      -1.570547      1.395260      8.893636
  H      -2.865761      0.452146      8.113667
  H      -0.573408      4.966595      6.664837
  H      -0.124560      3.254572      6.541445
  H      -2.618490      4.518827      7.805888
  H      -1.409460      3.554242      8.683850
  H      -6.059596      3.370867      7.539543
  H      -4.708706      4.340771      6.922455
  H      -4.517728      1.612081      8.314084
  H      -4.036270      3.161915      9.056089
  C      -4.429870     -4.321805      8.089495
  C      -5.757190     -3.732643      7.592528
  C      -5.730311     -3.426879      6.117030
  C      -6.232355     -4.339277      5.178782
  C      -6.194180     -4.064217      3.809394
  C      -5.630117     -2.879297      3.350656
  C      -5.106579     -1.957584      4.272554
  C      -4.486139     -0.723205      3.749078
  O      -4.541955     -0.384326      2.567989
  N      -3.762323      0.088677      4.660859
  C      -2.657696     -0.325399      5.247547
  C      -5.175266     -2.233186      5.646651
  C      -1.220893      8.812631      0.508182
  C      -1.310925      8.858213      2.040426
  C      -2.650633      8.382761      2.543252
  C      -3.722116      9.273352      2.696016
  C      -4.986580      8.820061      3.080297
  C      -5.204791      7.465208      3.319695
  C      -4.137020      6.562323      3.206876
  C      -4.415314      5.113435      3.444879
  O      -5.369342      4.537882      2.925478
  N      -3.569756      4.392472      4.282280
  C      -2.473754      4.828676      4.895362
  C      -2.871759      7.026555      2.816206
  C     -10.469417     -2.310083      7.049261
  C      -9.173444     -2.678675      6.314476
  C      -9.041168     -1.957365      4.997532
  C      -9.709043     -2.424122      3.854789
  C      -9.673515     -1.707456      2.655756
  C      -8.982698     -0.499810      2.584345
  C      -8.279441     -0.034622      3.705071
  C      -7.600934      1.296685      3.635660
  O      -8.035172      2.202907      2.928597
  N      -6.408884      1.408397      4.345656
  C      -6.255345      2.241338      5.315366
  C      -8.301787     -0.773892      4.895295
  H      -4.193799     -5.256770      7.560977
  H      -3.598236     -3.621393      7.916405
  H      -4.474805     -4.538465      9.165955
  H      -6.575206     -4.438968      7.802899
  H      -5.982198     -2.810752      8.153154
  H      -6.676933     -5.273864      5.530210
  H      -6.609311     -4.780777      3.099300
  H      -5.588691     -2.645738      2.287868
  H      -2.369110     -1.378506      5.396694
  H      -4.818052     -1.492276      6.364278
  H      -0.237157      9.160677      0.163090
  H      -1.373454      7.788581      0.137144
  H      -1.990775      9.451603      0.051912
  H      -0.512347      8.234400      2.473159
  H      -1.136969      9.888307      2.388156
  H      -3.563902     10.336633      2.500053
  H      -5.809557      9.528903      3.186211
  H      -6.193081      7.094850      3.594969
  H      -2.207823      5.883709      5.061504
  H      -2.049705      6.320107      2.672660
  H     -11.349803     -2.560444      6.440499
  H     -10.505328     -1.231374      7.260950
  H     -10.548953     -2.850424      8.003002
  H      -9.147326     -3.766504      6.141765
  H      -8.309003     -2.436982      6.951257
  H     -10.271539     -3.359754      3.909097
  H     -10.199548     -2.088724      1.777352
  H      -8.974366      0.093365      1.668764
  H      -7.112945      2.767631      5.768566
  H      -7.749738     -0.406383      5.764360
  N      -3.180260      2.104070      2.850261
  H      -2.283063      2.315617      2.405342
  H      -3.874889      2.777167      2.500530
  H      -3.513566      1.166329      2.550005
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.234917440048
  N      -1.891545      0.711070      5.618186
  Mo     -3.209708      2.265471      5.060598
  N      -5.054550      2.519170      5.880767
  C      -5.053698      3.299387      7.118515
  C      -4.126679      2.604366      8.100859
  N      -2.784879      2.444944      7.462670
  C      -2.093898      1.206921      7.934898
  C      -1.143473      0.671332      6.859134
  C      -1.947219      3.659703      7.724544
  C      -0.977960      3.944787      6.573765
  N      -1.761943      3.805595      5.361421
  H      -0.227457      1.268234      6.774631
  H      -0.843400     -0.358937      7.113511
  H      -1.580667      1.392367      8.892730
  H      -2.869224      0.447453      8.104226
  H      -0.578724      4.967663      6.675253
  H      -0.125423      3.256047      6.555035
  H      -2.630779      4.516543      7.801883
  H      -1.426834      3.554040      8.690032
  H      -6.070301      3.358256      7.537500
  H      -4.722703      4.336254      6.926452
  H      -4.523056      1.601881      8.306645
  H      -4.045828      3.149350      9.055443
  C      -4.409585     -4.345662      8.072925
  C      -5.737244     -3.739667      7.597359
  C      -5.726978     -3.425454      6.122303
  C      -6.238862     -4.332601      5.184059
  C      -6.214389     -4.051099      3.814526
  C      -5.652384     -2.865729      3.356263
  C      -5.117381     -1.949731      4.278136
  C      -4.490758     -0.718985      3.753588
  O      -4.540005     -0.384718      2.571005
  N      -3.763237      0.091346      4.664732
  C      -2.655065     -0.322082      5.245674
  C      -5.175358     -2.230596      5.652525
  C      -1.223667      8.807878      0.509965
  C      -1.313239      8.853528      2.042111
  C      -2.652670      8.377608      2.545704
  C      -3.724758      9.267447      2.697468
  C      -4.989125      8.813549      3.082058
  C      -5.205919      7.458833      3.322735
  C      -4.137403      6.556781      3.211085
  C      -4.414855      5.108231      3.451492
  O      -5.372575      4.532954      2.939285
  N      -3.565473      4.388612      4.286112
  C      -2.470181      4.826961      4.899138
  C      -2.872403      7.021530      2.819825
  C     -10.470843     -2.279695      7.050917
  C      -9.170848     -2.651454      6.326582
  C      -9.034421     -1.943828      5.002168
  C      -9.695818     -2.424335      3.862246
  C      -9.655792     -1.720326      2.655439
  C      -8.966739     -0.512079      2.573348
  C      -8.269600     -0.033590      3.691453
  C      -7.590735      1.297051      3.608759
  O      -8.018614      2.193268      2.885697
  N      -6.403714      1.417894      4.324765
  C      -6.258186      2.241362      5.303736
  C      -8.296352     -0.760208      4.889644
  H      -4.190065     -5.279590      7.535689
  H      -3.573293     -3.653318      7.892851
  H      -4.442175     -4.568693      9.149196
  H      -6.559780     -4.437694      7.815187
  H      -5.944453     -2.818919      8.166624
  H      -6.680340     -5.267998      5.535501
  H      -6.637464     -4.763134      3.104516
  H      -5.619882     -2.627784      2.293187
  H      -2.365914     -1.375383      5.395508
  H      -4.809179     -1.494503      6.370861
  H      -0.239752      9.154683      0.164258
  H      -1.377546      7.784311      0.139023
  H      -1.992749      9.447393      0.054284
  H      -0.514333      8.230607      2.474430
  H      -1.139500      9.883499      2.389787
  H      -3.567367     10.330570      2.500300
  H      -5.812743      9.521742      3.187160
  H      -6.193994      7.087968      3.598585
  H      -2.207325      5.882301      5.067190
  H      -2.049497      6.315864      2.677265
  H     -11.347065     -2.540114      6.441232
  H     -10.511157     -1.199005      7.249725
  H     -10.553355     -2.810008      8.010612
  H      -9.140531     -3.741081      6.166678
  H      -8.310878     -2.399962      6.964289
  H     -10.256883     -3.360626      3.924800
  H     -10.176948     -2.112163      1.779337
  H      -8.954727      0.071573      1.651480
  H      -7.120285      2.759549      5.759592
  H      -7.748225     -0.383284      5.756689
  N      -3.188151      2.104752      2.850949
  H      -2.293963      2.328360      2.404950
  H      -3.891210      2.770534      2.503552
  H      -3.512332      1.163592      2.549801
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.234972615324
  N      -1.877577      0.717459      5.609977
  Mo     -3.206969      2.267536      5.057556
  N      -5.057110      2.508738      5.870567
  C      -5.066553      3.280298      7.113429
  C      -4.137148      2.586374      8.094549
  N      -2.792134      2.438607      7.459642
  C      -2.094636      1.202551      7.928481
  C      -1.136111      0.677531      6.855056
  C      -1.962991      3.657139      7.730046
  C      -0.983979      3.947944      6.588982
  N      -1.755458      3.807321      5.368766
  H      -0.222885      1.279386      6.778142
  H      -0.832252     -0.352314      7.106821
  H      -1.587731      1.387137      8.889638
  H      -2.866175      0.437698      8.090506
  H      -0.591339      4.972904      6.695719
  H      -0.127884      3.263644      6.577733
  H      -2.651704      4.510533      7.800461
  H      -1.451680      3.553940      8.700534
  H      -6.084758      3.328037      7.529926
  H      -4.743658      4.321257      6.929541
  H      -4.527335      1.580367      8.294569
  H      -4.061924      3.126786      9.052150
  C      -4.417662     -4.369491      8.059489
  C      -5.733738     -3.733320      7.591723
  C      -5.724482     -3.418510      6.117104
  C      -6.246616     -4.321126      5.180185
  C      -6.222837     -4.039181      3.811005
  C      -5.651737     -2.858343      3.351927
  C      -5.107688     -1.946689      4.272229
  C      -4.473922     -0.720510      3.746330
  O      -4.506274     -0.396046      2.560072
  N      -3.749596      0.090618      4.660189
  C      -2.638149     -0.318288      5.237889
  C      -5.163871     -2.228079      5.646587
  C      -1.229905      8.800745      0.513168
  C      -1.320286      8.853490      2.045071
  C      -2.658295      8.375074      2.549608
  C      -3.732688      9.262576      2.697843
  C      -4.995702      8.806572      3.083618
  C      -5.208655      7.451963      3.328092
  C      -4.138025      6.552216      3.219509
  C      -4.413318      5.103506      3.461304
  O      -5.372433      4.527494      2.952750
  N      -3.559789      4.384613      4.292342
  C      -2.468645      4.826874      4.909605
  C      -2.874215      7.019035      2.827748
  C     -10.465721     -2.233662      7.073895
  C      -9.168780     -2.619327      6.347671
  C      -9.033494     -1.927240      5.014443
  C      -9.694997     -2.421173      3.881128
  C      -9.647771     -1.736237      2.664668
  C      -8.952940     -0.532810      2.566194
  C      -8.258050     -0.039776      3.678219
  C      -7.574274      1.286785      3.575253
  O      -7.997796      2.172369      2.836195
  N      -6.390562      1.418460      4.294071
  C      -6.256414      2.228446      5.285281
  C      -8.291162     -0.748090      4.886410
  H      -4.221494     -5.307596      7.520540
  H      -3.567506     -3.695646      7.875088
  H      -4.449047     -4.593007      9.135392
  H      -6.570942     -4.411984      7.814219
  H      -5.916094     -2.808351      8.162589
  H      -6.695476     -5.252919      5.532479
  H      -6.655179     -4.746762      3.102044
  H      -5.620544     -2.619800      2.288880
  H      -2.345969     -1.370978      5.386831
  H      -4.789678     -1.495573      6.364460
  H      -0.246836      9.149542      0.166828
  H      -1.379566      7.774150      0.147021
  H      -2.001690      9.435627      0.053279
  H      -0.518908      8.235424      2.481587
  H      -1.150764      9.886045      2.388081
  H      -3.578030     10.325530      2.497479
  H      -5.821074      9.512875      3.186238
  H      -6.195681      7.079352      3.604299
  H      -2.213295      5.883110      5.083205
  H      -2.049730      6.315203      2.686924
  H     -11.346619     -2.496718      6.469767
  H     -10.501224     -1.150673      7.262104
  H     -10.546545     -2.753453      8.040277
  H      -9.143294     -3.710779      6.199028
  H      -8.304212     -2.365280      6.980115
  H     -10.258564     -3.354802      3.956084
  H     -10.166288     -2.139811      1.793740
  H      -8.933985      0.035905      1.636456
  H      -7.124633      2.733116      5.744671
  H      -7.743168     -0.361819      5.748631
  N      -3.189338      2.112748      2.848840
  H      -2.300749      2.356194      2.401992
  H      -3.905048      2.767737      2.506236
  H      -3.496536      1.168516      2.541601
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.235041272156
  N      -1.857335      0.719882      5.590992
  Mo     -3.200833      2.262909      5.046158
  N      -5.056964      2.491190      5.849752
  C      -5.078270      3.252593      7.098298
  C      -4.145665      2.559653      8.077173
  N      -2.797944      2.425460      7.444135
  C      -2.091466      1.193123      7.910851
  C      -1.122992      0.680814      6.840490
  C      -1.980853      3.648871      7.726341
  C      -0.991402      3.948148      6.596983
  N      -1.749314      3.805640      5.368595
  H      -0.214255      1.289831      6.771648
  H      -0.812872     -0.347968      7.089345
  H      -1.591377      1.378154      8.875247
  H      -2.857645      0.421718      8.065822
  H      -0.607206      4.975655      6.710154
  H      -0.130881      3.269557      6.593701
  H      -2.676425      4.497437      7.789554
  H      -1.479979      3.548158      8.702500
  H      -6.098073      3.287059      7.512194
  H      -4.765104      4.298100      6.923954
  H      -4.528435      1.549711      8.270905
  H      -4.075674      3.094865      9.038040
  C      -4.426442     -4.377202      8.058383
  C      -5.729815     -3.710228      7.598147
  C      -5.724116     -3.403170      6.122086
  C      -6.260514     -4.304938      5.192267
  C      -6.238992     -4.030341      3.821626
  C      -5.656431     -2.858438      3.353976
  C      -5.098163     -1.948021      4.266947
  C      -4.452015     -0.731428      3.732825
  O      -4.474479     -0.418769      2.543642
  N      -3.728369      0.082538      4.644790
  C      -2.612704     -0.319669      5.218410
  C      -5.151889     -2.221823      5.643028
  C      -1.231361      8.811159      0.539446
  C      -1.329925      8.858419      2.071105
  C      -2.668607      8.373578      2.567913
  C      -3.747186      9.256254      2.713535
  C      -5.010307      8.794376      3.092703
  C      -5.218706      7.438693      3.333304
  C      -4.144061      6.543609      3.227223
  C      -4.415050      5.093534      3.466262
  O      -5.376634      4.518074      2.961856
  N      -3.555619      4.374437      4.290738
  C      -2.469700      4.822050      4.913147
  C      -2.880341      7.016296      2.841757
  C     -10.463871     -2.165471      7.092971
  C      -9.168239     -2.572137      6.376466
  C      -9.027876     -1.908187      5.029653
  C      -9.692336     -2.420872      3.906508
  C      -9.637849     -1.763039      2.675652
  C      -8.933298     -0.567528      2.552095
  C      -8.236801     -0.055298      3.654548
  C      -7.546222      1.265322      3.524480
  O      -7.960203      2.134813      2.761588
  N      -6.368479      1.412356      4.249778
  C      -6.250366      2.206433      5.255123
  C      -8.277006     -0.737235      4.877798
  H      -4.257548     -5.322220      7.522237
  H      -3.561737     -3.725044      7.863579
  H      -4.454465     -4.595565      9.135315
  H      -6.582451     -4.365785      7.831251
  H      -5.883244     -2.778019      8.165652
  H      -6.718639     -5.229658      5.551342
  H      -6.682819     -4.736448      3.118383
  H      -5.626544     -2.625838      2.289352
  H      -2.315865     -1.371362      5.365843
  H      -4.766164     -1.490256      6.355619
  H      -0.247410      9.163574      0.198775
  H      -1.376517      7.785618      0.168990
  H      -2.002303      9.445234      0.078448
  H      -0.528594      8.242503      2.509162
  H      -1.165851      9.890255      2.418346
  H      -3.595654     10.320051      2.516563
  H      -5.838919      9.496909      3.193534
  H      -6.205313      7.061353      3.605000
  H      -2.223579      5.879483      5.092955
  H      -2.051845      6.316606      2.703561
  H     -11.345254     -2.436036      6.492870
  H     -10.493952     -1.078782      7.259717
  H     -10.549113     -2.665502      8.069056
  H      -9.148571     -3.666514      6.249643
  H      -8.302501     -2.310125      7.004229
  H     -10.263519     -3.348173      4.000849
  H     -10.158603     -2.181257      1.812923
  H      -8.908207     -0.018993      1.610474
  H      -7.126932      2.693118      5.718412
  H      -7.727211     -0.337605      5.732778
  N      -3.195913      2.119159      2.837452
  H      -2.317607      2.389283      2.385343
  H      -3.930071      2.759080      2.504136
  H      -3.480334      1.171182      2.522212
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.235166291150
  N      -1.822972      0.721239      5.558701
  Mo     -3.188809      2.252469      5.026498
  N      -5.055098      2.454157      5.813122
  C      -5.096338      3.194989      7.073289
  C      -4.158736      2.502987      8.048348
  N      -2.805080      2.395484      7.420639
  C      -2.081968      1.170098      7.881793
  C      -1.098286      0.682093      6.814187
  C      -2.010119      3.627638      7.724276
  C      -1.006162      3.945979      6.613740
  N      -1.743477      3.804176      5.372728
  H      -0.198001      1.304255      6.757941
  H      -0.775879     -0.344819      7.055867
  H      -1.591123      1.355326      8.850799
  H      -2.837946      0.386777      8.026178
  H      -0.636146      4.977091      6.739968
  H      -0.138359      3.277480      6.620443
  H      -2.717717      4.466697      7.780008
  H      -1.524509      3.528389      8.708255
  H      -6.118845      3.205328      7.482019
  H      -4.800066      4.248368      6.917813
  H      -4.528035      1.485711      8.228813
  H      -4.099954      3.027898      9.015769
  C      -4.443052     -4.371323      8.061734
  C      -5.724947     -3.659373      7.608663
  C      -5.723309     -3.370160      6.129507
  C      -6.282875     -4.272501      5.213738
  C      -6.261597     -4.015186      3.840119
  C      -5.657599     -2.861136      3.354846
  C      -5.077662     -1.950432      4.253363
  C      -4.411096     -0.751143      3.703679
  O      -4.421125     -0.456548      2.510345
  N      -3.687892      0.067859      4.611096
  C      -2.567538     -0.323733      5.180752
  C      -5.130107     -2.206777      5.632729
  C      -1.234200      8.825675      0.584925
  C      -1.348012      8.869913      2.115876
  C      -2.687526      8.374993      2.599521
  C      -3.773830      9.249489      2.736752
  C      -5.036836      8.778189      3.104459
  C      -5.237247      7.421222      3.341970
  C      -4.155406      6.533985      3.243840
  C      -4.420294      5.082075      3.478398
  O      -5.385541      4.508193      2.978787
  N      -3.551191      4.360169      4.289980
  C      -2.475142      4.815070      4.924012
  C      -2.891939      7.016115      2.869654
  C     -10.460878     -2.046633      7.125057
  C      -9.168005     -2.487973      6.425014
  C      -9.020693     -1.873580      5.055398
  C      -9.692101     -2.417856      3.951414
  C      -9.625896     -1.808430      2.696318
  C      -8.902313     -0.629564      2.528180
  C      -8.201333     -0.084928      3.612482
  C      -7.494256      1.221492      3.435256
  O      -7.883523      2.059469      2.627168
  N      -6.329330      1.394794      4.174083
  C      -6.238315      2.160252      5.203409
  C      -8.254266     -0.719008      4.861158
  H      -4.316224     -5.327576      7.534108
  H      -3.557173     -3.753826      7.848962
  H      -4.466552     -4.577826      9.140861
  H      -6.599780     -4.278035      7.859659
  H      -5.834434     -2.715161      8.166102
  H      -6.758378     -5.183180      5.586302
  H      -6.723164     -4.720857      3.148195
  H      -5.626809     -2.642647      2.287412
  H      -2.263726     -1.374221      5.322126
  H      -4.725529     -1.474986      6.334307
  H      -0.249434      9.184646      0.253986
  H      -1.369185      7.800152      0.211408
  H      -2.004477      9.455321      0.117887
  H      -0.546643      8.259622      2.560637
  H      -1.194528      9.902223      2.465954
  H      -3.628229     10.314348      2.542353
  H      -5.871485      9.474329      3.198866
  H      -6.223157      7.036032      3.604916
  H      -2.244695      5.873903      5.116500
  H      -2.056548      6.323315      2.738081
  H     -11.343687     -2.330567      6.533567
  H     -10.482254     -0.954624      7.253560
  H     -10.552027     -2.511830      8.117615
  H      -9.157853     -3.586296      6.336799
  H      -8.299791     -2.211706      7.043178
  H     -10.277292     -3.332380      4.080004
  H     -10.151842     -2.251343      1.849094
  H      -8.865735     -0.118136      1.566170
  H      -7.128973      2.613553      5.674036
  H      -7.699679     -0.297092      5.702247
  N      -3.210968      2.129184      2.816801
  H      -2.352753      2.441157      2.352614
  H      -3.975108      2.744035      2.502195
  H      -3.459575      1.176914      2.487233
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.235331733026
  N      -1.785616      0.718479      5.523221
  Mo     -3.173080      2.235043      5.001138
  N      -5.047386      2.408574      5.770634
  C      -5.109006      3.127264      7.042573
  C      -4.167336      2.436794      8.014963
  N      -2.807052      2.358362      7.396287
  C      -2.065307      1.141841      7.850300
  C      -1.068614      0.679220      6.783446
  C      -2.037581      3.600723      7.719510
  C      -1.022862      3.941334      6.625844
  N      -1.742177      3.800833      5.374101
  H      -0.177855      1.315184      6.737404
  H      -0.731645     -0.344834      7.017615
  H      -1.579962      1.327225      8.822114
  H      -2.809549      0.346295      7.987189
  H      -0.667795      4.975942      6.765075
  H      -0.147087      3.283949      6.640028
  H      -2.758801      4.428520      7.770558
  H      -1.564678      3.502933      8.709935
  H      -6.134220      3.113202      7.445123
  H      -4.829988      4.187770      6.907193
  H      -4.521948      1.412131      8.181112
  H      -4.123498      2.951670      8.988639
  C      -4.466274     -4.348880      8.078064
  C      -5.724652     -3.597001      7.623060
  C      -5.722807     -3.332290      6.139860
  C      -6.306800     -4.236463      5.240704
  C      -6.282836     -4.002694      3.863341
  C      -5.653915     -2.871259      3.356187
  C      -5.051203     -1.958909      4.237582
  C      -4.364385     -0.779225      3.668892
  O      -4.365012     -0.503795      2.471425
  N      -3.640370      0.047340      4.567596
  C      -2.517723     -0.332401      5.137142
  C      -5.104299     -2.192015      5.620979
  C      -1.236605      8.852293      0.645109
  C      -1.372149      8.888364      2.174601
  C      -2.713370      8.379800      2.638520
  C      -3.809298      9.243721      2.766394
  C      -5.072430      8.759800      3.117054
  C      -5.263816      7.400705      3.347565
  C      -4.173049      6.523474      3.258582
  C      -4.429842      5.068924      3.485687
  O      -5.400011      4.497299      2.992028
  N      -3.550090      4.343376      4.282428
  C      -2.485565      4.805178      4.931104
  C      -2.909700      7.018403      2.900620
  C     -10.458230     -1.908432      7.153656
  C      -9.169726     -2.391536      6.474429
  C      -9.012968     -1.833459      5.082471
  C      -9.693855     -2.409472      4.000134
  C      -9.614914     -1.854071      2.720836
  C      -8.868896     -0.697133      2.505288
  C      -8.161212     -0.119604      3.568843
  C      -7.433814      1.167509      3.340089
  O      -7.789534      1.964736      2.478415
  N      -6.282449      1.371390      4.093056
  C      -6.219905      2.104252      5.146361
  C      -8.227409     -0.700780      4.843046
  H      -4.379301     -5.317078      7.564473
  H      -3.560741     -3.766903      7.847830
  H      -4.488667     -4.538150      9.160089
  H      -6.619426     -4.179286      7.890703
  H      -5.794519     -2.640064      8.164625
  H      -6.803593     -5.129065      5.629344
  H      -6.762899     -4.709244      3.184846
  H      -5.621564     -2.671149      2.285224
  H      -2.206291     -1.381580      5.272488
  H      -4.679573     -1.458501      6.308548
  H      -0.250906      9.222112      0.328796
  H      -1.356721      7.827685      0.265170
  H      -2.005949      9.476407      0.171285
  H      -0.571974      8.283531      2.626878
  H      -1.232154      9.920201      2.530695
  H      -3.670815     10.310398      2.578041
  H      -5.914393      9.447848      3.204422
  H      -6.248921      7.004989      3.597945
  H      -2.272867      5.865058      5.138396
  H      -2.065965      6.334320      2.776740
  H     -11.343055     -2.204042      6.571463
  H     -10.466942     -0.811930      7.239597
  H     -10.557275     -2.333764      8.162487
  H      -9.172934     -3.492575      6.428819
  H      -8.298435     -2.101871      7.082118
  H     -10.296074     -3.306938      4.164806
  H     -10.148593     -2.321438      1.891195
  H      -8.820134     -0.227197      1.522392
  H      -7.124176      2.522717      5.623734
  H      -7.666353     -0.256408      5.668288
  N      -3.227848      2.130697      2.789115
  H      -2.393287      2.481069      2.309041
  H      -4.021610      2.718612      2.495868
  H      -3.442074      1.174875      2.448001
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.235603882726
  N      -1.746335      0.712608      5.486543
  Mo     -3.155544      2.212918      4.975832
  N      -5.036060      2.354679      5.730985
  C      -5.116912      3.047053      7.016006
  C      -4.169838      2.356567      7.983242
  N      -2.803491      2.312463      7.374282
  C      -2.040068      1.106568      7.818559
  C      -1.032945      0.672133      6.748904
  C      -2.061872      3.565898      7.717027
  C      -1.041564      3.933674      6.637690
  N      -1.746620      3.797122      5.376837
  H      -0.152519      1.323080      6.710639
  H      -0.678942     -0.348320      6.973768
  H      -1.556785      1.292222      8.792003
  H      -2.770044      0.296669      7.950205
  H      -0.702105      4.971290      6.791679
  H      -0.156803      3.289071      6.654382
  H      -2.798342      4.379903      7.768208
  H      -1.598271      3.467568      8.711981
  H      -6.144137      3.007175      7.412627
  H      -4.855753      4.114698      6.903356
  H      -4.507969      1.323392      8.130864
  H      -4.142747      2.858161      8.964531
  C      -4.488472     -4.306853      8.106175
  C      -5.725114     -3.524508      7.642075
  C      -5.721132     -3.289064      6.154259
  C      -6.328846     -4.195849      5.273593
  C      -6.301046     -3.990384      3.891958
  C      -5.646755     -2.885035      3.360003
  C      -5.021667     -1.970172      4.222765
  C      -4.315633     -0.812264      3.633346
  O      -4.312222     -0.553519      2.432413
  N      -3.589733      0.023816      4.521018
  C      -2.465255     -0.343899      5.090569
  C      -5.076421     -2.175501      5.610409
  C      -1.245460      8.872188      0.704469
  C      -1.402363      8.908421      2.232038
  C      -2.744345      8.387452      2.678083
  C      -3.849240      9.241664      2.794900
  C      -5.111687      8.746527      3.130379
  C      -5.294738      7.385666      3.356824
  C      -4.195844      6.517372      3.278245
  C      -4.446333      5.060936      3.498241
  O      -5.420647      4.491389      3.008845
  N      -3.555411      4.329524      4.277619
  C      -2.502158      4.795073      4.942151
  C      -2.933100      7.023911      2.935289
  C     -10.456730     -1.764372      7.171294
  C      -9.173397     -2.288809      6.514125
  C      -9.007849     -1.786850      5.102339
  C      -9.698920     -2.391578      4.041790
  C      -9.607111     -1.889807      2.740907
  C      -8.836593     -0.758632      2.480380
  C      -8.121205     -0.151353      3.522861
  C      -7.363084      1.107669      3.241217
  O      -7.669435      1.852519      2.316884
  N      -6.230996      1.343781      4.013278
  C      -6.197483      2.041100      5.090793
  C      -8.201704     -0.679476      4.819841
  H      -4.436516     -5.287132      7.611365
  H      -3.566507     -3.758476      7.859096
  H      -4.511165     -4.473908      9.191795
  H      -6.635615     -4.074477      7.924790
  H      -5.762924     -2.554746      8.163341
  H      -6.847555     -5.067657      5.680009
  H      -6.798343     -4.699045      3.228559
  H      -5.612913     -2.706539      2.285511
  H      -2.144141     -1.391353      5.216954
  H      -4.630962     -1.439177      6.281464
  H      -0.260580      9.254825      0.401715
  H      -1.346554      7.845619      0.324250
  H      -2.016349      9.485904      0.218978
  H      -0.602648      8.311295      2.696105
  H      -1.277084      9.942202      2.588047
  H      -3.717900     10.309912      2.609851
  H      -5.960382      9.427309      3.209455
  H      -6.278628      6.980354      3.595242
  H      -2.308872      5.854694      5.169335
  H      -2.082476      6.347438      2.818763
  H     -11.343929     -2.070712      6.599211
  H     -10.452076     -0.665347      7.213398
  H     -10.562785     -2.148682      8.195439
  H      -9.190251     -3.390626      6.511219
  H      -8.299218     -1.986506      7.110960
  H     -10.318605     -3.269979      4.240313
  H     -10.148834     -2.379032      1.928763
  H      -8.773965     -0.331602      1.478293
  H      -7.114770      2.424483      5.573124
  H      -7.632497     -0.216220      5.629053
  N      -3.250132      2.127870      2.762081
  H      -2.442037      2.511522      2.262945
  H      -4.071968      2.689582      2.495414
  H      -3.435210      1.169463      2.412250
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.235967243771
  N      -1.705741      0.703583      5.447865
  Mo     -3.135940      2.186400      4.948894
  N      -5.019692      2.294552      5.692807
  C      -5.119065      2.957721      6.991208
  C      -4.164734      2.266218      7.950788
  N      -2.793547      2.259903      7.352514
  C      -2.006880      1.065891      7.785250
  C      -0.992418      0.660102      6.710055
  C      -2.079664      3.524890      7.712077
  C      -1.058959      3.921713      6.643321
  N      -1.754182      3.790477      5.375306
  H      -0.121798      1.325124      6.677192
  H      -0.621219     -0.356399      6.924905
  H      -1.523078      1.251645      8.759313
  H      -2.720292      0.240133      7.913222
  H      -0.734880      4.961981      6.811837
  H      -0.164317      3.291119      6.657961
  H      -2.832145      4.323514      7.766921
  H      -1.621881      3.424867      8.709654
  H      -6.147514      2.891327      7.381937
  H      -4.876515      4.032094      6.902795
  H      -4.484694      1.223784      8.075660
  H      -4.155827      2.751035      8.940755
  C      -4.512024     -4.236543      8.150039
  C      -5.732407     -3.440603      7.665766
  C      -5.721812     -3.240094      6.172850
  C      -6.349909     -4.151331      5.311885
  C      -6.316435     -3.979101      3.925668
  C      -5.636953     -2.902668      3.367188
  C      -4.992137     -1.983577      4.210493
  C      -4.267833     -0.849716      3.599389
  O      -4.260027     -0.607163      2.394801
  N      -3.540281     -0.002146      4.475299
  C      -2.412954     -0.358435      5.042650
  C      -5.051269     -2.155864      5.602321
  C      -1.265754      8.894951      0.760674
  C      -1.437449      8.929728      2.286350
  C      -2.778975      8.398232      2.720071
  C      -3.890205      9.244887      2.832589
  C      -5.151180      8.740412      3.157776
  C      -5.328060      7.377422      3.378483
  C      -4.223467      6.515742      3.303352
  C      -4.469149      5.057590      3.514323
  O      -5.451411      4.491995      3.035654
  N      -3.566275      4.318726      4.273916
  C      -2.521807      4.783562      4.952423
  C      -2.962160      7.032252      2.970557
  C     -10.459453     -1.615107      7.175403
  C      -9.183380     -2.185901      6.543076
  C      -9.005863     -1.740058      5.114751
  C      -9.705401     -2.370519      4.074218
  C      -9.597104     -1.921670      2.755241
  C      -8.799875     -0.819628      2.455222
  C      -8.077898     -0.185584      3.477947
  C      -7.281007      1.036593      3.141281
  O      -7.522983      1.709836      2.144982
  N      -6.172745      1.311396      3.935297
  C      -6.169767      1.974194      5.033914
  C      -8.176486     -0.661418      4.794065
  H      -4.483132     -5.229520      7.679611
  H      -3.578256     -3.715036      7.889841
  H      -4.539020     -4.375389      9.239775
  H      -6.653204     -3.967172      7.959613
  H      -5.752709     -2.457497      8.162333
  H      -6.890574     -5.000262      5.737103
  H      -6.829631     -4.691247      3.278276
  H      -5.601830     -2.748478      2.289349
  H      -2.078945     -1.403282      5.159317
  H      -4.587426     -1.414226      6.254611
  H      -0.283306      9.290379      0.467742
  H      -1.349913      7.867277      0.380331
  H      -2.039069      9.499122      0.266943
  H      -0.637818      8.337959      2.758109
  H      -1.323424      9.964753      2.642186
  H      -3.764755     10.315014      2.652128
  H      -6.004588      9.415849      3.233698
  H      -6.310324      6.963974      3.608462
  H      -2.348545      5.840933      5.205063
  H      -2.107202      6.361208      2.856042
  H     -11.349790     -1.927405      6.611971
  H     -10.436470     -0.515246      7.174691
  H     -10.574377     -1.957701      8.212934
  H      -9.217938     -3.286742      6.581907
  H      -8.306295     -1.874772      7.131054
  H     -10.343579     -3.228104      4.302143
  H     -10.145322     -2.430114      1.958829
  H      -8.720712     -0.436060      1.436450
  H      -7.098719      2.326801      5.517165
  H      -7.600024     -0.182717      5.588679
  N      -3.273895      2.115006      2.734154
  H      -2.490287      2.520084      2.214061
  H      -4.118073      2.656203      2.497574
  H      -3.442152      1.153273      2.384320
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.236276398384
  N      -1.667818      0.700704      5.425101
  Mo     -3.118413      2.165995      4.935192
  N      -5.001550      2.247978      5.678515
  C      -5.113612      2.887148      6.986698
  C      -4.150228      2.194700      7.936978
  N      -2.777550      2.220860      7.345532
  C      -1.969006      1.038332      7.767235
  C      -0.951137      0.656204      6.685037
  C      -2.086812      3.496095      7.715190
  C      -1.072668      3.918342      6.649648
  N      -1.765534      3.788632      5.379430
  H      -0.089357      1.333411      6.654679
  H      -0.564389     -0.356060      6.891761
  H      -1.483739      1.225251      8.740624
  H      -2.665537      0.197733      7.893026
  H      -0.763790      4.961449      6.828595
  H      -0.167705      3.302066      6.657672
  H      -2.854249      4.279999      7.775787
  H      -1.628845      3.395780      8.712824
  H      -6.142035      2.801073      7.373812
  H      -4.885793      3.966130      6.916571
  H      -4.453352      1.144716      8.040655
  H      -4.155363      2.662664      8.935113
  C      -4.538870     -4.197206      8.183230
  C      -5.746844     -3.392475      7.681682
  C      -5.726255     -3.210685      6.186078
  C      -6.369463     -4.119376      5.333940
  C      -6.328170     -3.966686      3.945352
  C      -5.625944     -2.911715      3.374694
  C      -4.965665     -1.994953      4.209516
  C      -4.226777     -0.878754      3.587078
  O      -4.212024     -0.648097      2.379589
  N      -3.496210     -0.022659      4.453460
  C      -2.364736     -0.367873      5.016615
  C      -5.032304     -2.147532      5.603455
  C      -1.298945      8.886267      0.785963
  C      -1.476852      8.932440      2.310539
  C      -2.817007      8.396937      2.742115
  C      -3.930991      9.240511      2.850263
  C      -5.190289      8.732929      3.174318
  C      -5.363744      7.369588      3.397376
  C      -4.256532      6.510421      3.325996
  C      -4.499315      5.052471      3.538480
  O      -5.487146      4.485254      3.071846
  N      -3.582005      4.311119      4.279250
  C      -2.543372      4.776926      4.966055
  C      -2.996753      7.030544      2.994834
  C     -10.454872     -1.504185      7.167818
  C      -9.185906     -2.105420      6.548224
  C      -9.002792     -1.690699      5.111207
  C      -9.711991     -2.330165      4.082168
  C      -9.593559     -1.910448      2.754028
  C      -8.773802     -0.831940      2.433147
  C      -8.042515     -0.188461      3.444420
  C      -7.203042      0.994474      3.068752
  O      -7.381718      1.600655      2.016191
  N      -6.120123      1.300044      3.883315
  C      -6.142751      1.929481      5.001390
  C      -8.153920     -0.634575      4.770029
  H      -4.522515     -5.196744      7.726497
  H      -3.596568     -3.693235      7.921880
  H      -4.573737     -4.319858      9.274925
  H      -6.674548     -3.905590      7.976035
  H      -5.759612     -2.402512      8.165409
  H      -6.929101     -4.951471      5.767659
  H      -6.853657     -4.676556      3.305251
  H      -5.588280     -2.770820      2.295366
  H      -2.015928     -1.408505      5.128180
  H      -4.555885     -1.405152      6.246212
  H      -0.319906      9.290732      0.495243
  H      -1.369363      7.853994      0.414139
  H      -2.077052      9.478372      0.282120
  H      -0.675660      8.347597      2.791287
  H      -1.370379      9.971407      2.658115
  H      -3.808986     10.310948      2.667641
  H      -6.045552      9.406434      3.247496
  H      -6.344399      6.953077      3.626158
  H      -2.388247      5.831887      5.239715
  H      -2.140842      6.360919      2.881983
  H     -11.348528     -1.816338      6.610232
  H     -10.417927     -0.405191      7.142778
  H     -10.573623     -1.822655      8.212935
  H      -9.234055     -3.204396      6.610218
  H      -8.306140     -1.792776      7.131097
  H     -10.364644     -3.172035      4.325567
  H     -10.148552     -2.425287      1.966147
  H      -8.682292     -0.474869      1.405649
  H      -7.080436      2.263418      5.481585
  H      -7.566902     -0.155309      5.556771
  N      -3.287581      2.103806      2.721695
  H      -2.527747      2.533529      2.188412
  H      -4.154097      2.618843      2.509199
  H      -3.433760      1.137910      2.376930
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.236577218056
  N      -1.630623      0.703134      5.405303
  Mo     -3.103217      2.149777      4.924651
  N      -4.985282      2.207357      5.675740
  C      -5.109281      2.827568      6.990824
  C      -4.132026      2.139206      7.930573
  N      -2.761584      2.192870      7.337972
  C      -1.932555      1.021498      7.751300
  C      -0.911509      0.660802      6.663882
  C      -2.089984      3.477132      7.713532
  C      -1.082254      3.919163      6.649662
  N      -1.773012      3.786889      5.378014
  H      -0.058559      1.349537      6.636757
  H      -0.510688     -0.347304      6.864332
  H      -1.448234      1.210629      8.724779
  H      -2.613191      0.167238      7.873668
  H      -0.788854      4.965902      6.834635
  H      -0.167507      3.316812      6.653416
  H      -2.870364      4.248193      7.776048
  H      -1.631805      3.379163      8.711263
  H      -6.136086      2.720724      7.376356
  H      -4.899201      3.911115      6.933743
  H      -4.417725      1.083145      8.019377
  H      -4.144062      2.592673      8.935109
  C      -4.560635     -4.169386      8.208570
  C      -5.755587     -3.351090      7.697649
  C      -5.730864     -3.183234      6.199956
  C      -6.390374     -4.086867      5.355522
  C      -6.344703     -3.949069      3.964940
  C      -5.622557     -2.912904      3.385508
  C      -4.946642     -2.000776      4.213330
  C      -4.188147     -0.904214      3.582809
  O      -4.157116     -0.688895      2.372476
  N      -3.457257     -0.041298      4.445373
  C      -2.319258     -0.374472      5.001254
  C      -5.016526     -2.138781      5.608661
  C      -1.338092      8.875710      0.798371
  C      -1.513324      8.925433      2.322972
  C      -2.851664      8.388091      2.758631
  C      -3.965526      9.231002      2.871793
  C      -5.223428      8.722335      3.200193
  C      -5.394902      7.358524      3.422508
  C      -4.287492      6.499749      3.345898
  C      -4.528475      5.041999      3.559969
  O      -5.526908      4.476483      3.116141
  N      -3.596420      4.300527      4.283102
  C      -2.562933      4.770160      4.974082
  C      -3.029370      7.021185      3.010130
  C     -10.459912     -1.411800      7.151144
  C      -9.200430     -2.044110      6.540836
  C      -9.006903     -1.649591      5.099391
  C      -9.724736     -2.288057      4.076008
  C      -9.591220     -1.887878      2.743446
  C      -8.746170     -0.832664      2.412898
  C      -8.006212     -0.189371      3.418467
  C      -7.124243      0.954691      3.014945
  O      -7.242009      1.496315      1.917883
  N      -6.068025      1.289224      3.848778
  C      -6.116322      1.889752      4.982279
  C      -8.134599     -0.615787      4.748746
  H      -4.560228     -5.173587      7.761825
  H      -3.609336     -3.684190      7.944538
  H      -4.598835     -4.280073      9.301766
  H      -6.691352     -3.847562      7.994612
  H      -5.754999     -2.356878      8.173175
  H      -6.965339     -4.904263      5.796561
  H      -6.882306     -4.654718      3.331010
  H      -5.581820     -2.782817      2.305122
  H      -1.953626     -1.409471      5.112646
  H      -4.525097     -1.399693      6.244231
  H      -0.361820      9.285125      0.505309
  H      -1.403061      7.841860      0.429522
  H      -2.120211      9.462296      0.293389
  H      -0.709830      8.343284      2.803917
  H      -1.408823      9.965587      2.667926
  H      -3.844908     10.301860      2.689901
  H      -6.078562      9.395663      3.277488
  H      -6.374227      6.941027      3.655144
  H      -2.423876      5.823114      5.263359
  H      -2.174345      6.351439      2.892779
  H     -11.358512     -1.715198      6.595469
  H     -10.403455     -0.314046      7.112712
  H     -10.585362     -1.714502      8.200517
  H      -9.268351     -3.141156      6.615352
  H      -8.316574     -1.740266      7.123268
  H     -10.394220     -3.114314      4.326703
  H     -10.151638     -2.401895      1.959240
  H      -8.639568     -0.494160      1.381027
  H      -7.062081      2.206462      5.457774
  H      -7.539682     -0.143206      5.532755
  N      -3.292578      2.091759      2.715183
  H      -2.557913      2.554620      2.175171
  H      -4.183167      2.571353      2.519839
  H      -3.405899      1.121322      2.373784
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.236702090909
  N      -1.634842      0.718624      5.443402
  Mo     -3.106180      2.160085      4.946280
  N      -4.983251      2.225952      5.720093
  C      -5.107886      2.856231      7.029346
  C      -4.126230      2.171266      7.967452
  N      -2.760104      2.220300      7.369554
  C      -1.931032      1.049960      7.787469
  C      -0.912410      0.682672      6.699676
  C      -2.082035      3.507246      7.729697
  C      -1.090886      3.946857      6.648706
  N      -1.795872      3.802216      5.386506
  H      -0.058577      1.370380      6.670190
  H      -0.513147     -0.324959      6.904396
  H      -1.450467      1.242679      8.761098
  H      -2.607959      0.192784      7.908505
  H      -0.802331      4.996849      6.824256
  H      -0.171328      3.350090      6.641435
  H      -2.864722      4.275955      7.797401
  H      -1.609999      3.414520      8.721155
  H      -6.134453      2.756384      7.414391
  H      -4.894986      3.939031      6.961700
  H      -4.410940      1.115061      8.056088
  H      -4.135434      2.622059      8.972909
  C      -4.586207     -4.225869      8.172508
  C      -5.797416     -3.436274      7.656263
  C      -5.752630     -3.231180      6.162220
  C      -6.394952     -4.118707      5.288876
  C      -6.335079     -3.947962      3.901586
  C      -5.612835     -2.892708      3.358872
  C      -4.951723     -1.995806      4.216475
  C      -4.185981     -0.889775      3.614834
  O      -4.128983     -0.665154      2.406381
  N      -3.461952     -0.034195      4.495406
  C      -2.323392     -0.366177      5.052542
  C      -5.038045     -2.165602      5.607875
  C      -1.365709      8.825693      0.731208
  C      -1.513899      8.885612      2.257678
  C      -2.852529      8.368234      2.719160
  C      -3.951581      9.227801      2.847389
  C      -5.211616      8.737855      3.198293
  C      -5.397082      7.376632      3.427719
  C      -4.303204      6.502032      3.336732
  C      -4.554792      5.048021      3.566314
  O      -5.560905      4.482604      3.144474
  N      -3.618396      4.313617      4.292529
  C      -2.582809      4.786995      4.976983
  C      -3.043402      7.004452      2.978233
  C     -10.430547     -1.454708      7.170874
  C      -9.182190     -2.082778      6.530236
  C      -9.000862     -1.653014      5.097029
  C      -9.731072     -2.261509      4.065078
  C      -9.609311     -1.822446      2.744504
  C      -8.763025     -0.761986      2.437243
  C      -8.006541     -0.150587      3.450433
  C      -7.102157      0.977740      3.046770
  O      -7.205645      1.505058      1.936567
  N      -6.052559      1.315186      3.883724
  C      -6.110876      1.926515      5.013847
  C      -8.124645     -0.614839      4.767197
  H      -4.542702     -5.219321      7.703952
  H      -3.644904     -3.706368      7.942289
  H      -4.642240     -4.361768      9.262463
  H      -6.721776     -3.969809      7.922258
  H      -5.840745     -2.455882      8.158786
  H      -6.967268     -4.951444      5.704156
  H      -6.862176     -4.640221      3.243860
  H      -5.561260     -2.736530      2.281955
  H      -1.945177     -1.394575      5.179595
  H      -4.559529     -1.438490      6.267429
  H      -0.389667      9.221730      0.419575
  H      -1.449448      7.790678      0.369380
  H      -2.148775      9.419092      0.235358
  H      -0.710031      8.295263      2.728258
  H      -1.390231      9.925716      2.596770
  H      -3.818822     10.296496      2.660038
  H      -6.055331      9.424201      3.287235
  H      -6.378592      6.974813      3.678988
  H      -2.442798      5.840547      5.262590
  H      -2.200883      6.320440      2.850546
  H     -11.338305     -1.740084      6.618201
  H     -10.366705     -0.356874      7.160041
  H     -10.544729     -1.781267      8.215171
  H      -9.257640     -3.180613      6.577535
  H      -8.291511     -1.799586      7.113844
  H     -10.399743     -3.093399      4.298726
  H     -10.177979     -2.312471      1.951649
  H      -8.665187     -0.395824      1.415423
  H      -7.053939      2.277057      5.467894
  H      -7.517330     -0.171659      5.558064
  N      -3.236899      2.087051      2.739186
  H      -2.490168      2.555617      2.222252
  H      -4.128130      2.552689      2.519306
  H      -3.337943      1.108715      2.420079
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.237181206890
  N      -1.591844      0.723890      5.428151
  Mo     -3.089074      2.146875      4.944711
  N      -4.972553      2.179694      5.707297
  C      -5.114752      2.785941      7.026745
  C      -4.121987      2.107279      7.956377
  N      -2.755687      2.188560      7.358627
  C      -1.907935      1.029201      7.772116
  C      -0.876843      0.690649      6.689134
  C      -2.104409      3.482710      7.738805
  C      -1.105477      3.945072      6.675684
  N      -1.791727      3.797672      5.404367
  H      -0.035757      1.393262      6.673738
  H      -0.463111     -0.313502      6.884919
  H      -1.441292      1.222906      8.751282
  H      -2.572024      0.160640      7.878724
  H      -0.837104      4.998372      6.861702
  H      -0.177845      3.362181      6.678251
  H      -2.900375      4.238142      7.798160
  H      -1.644715      3.393465      8.736111
  H      -6.139274      2.656807      7.407604
  H      -4.925013      3.874375      6.976576
  H      -4.387520      1.045198      8.033101
  H      -4.136123      2.543883      8.968510
  C      -4.582634     -4.214029      8.173820
  C      -5.770805     -3.382561      7.671776
  C      -5.740559     -3.191088      6.176348
  C      -6.412246     -4.071150      5.316618
  C      -6.358726     -3.912444      3.927780
  C      -5.615315     -2.878144      3.372207
  C      -4.927409     -1.989101      4.216324
  C      -4.133650     -0.907249      3.604428
  O      -4.052998     -0.709033      2.394242
  N      -3.413563     -0.050736      4.485971
  C      -2.268446     -0.369677      5.037494
  C      -5.006701     -2.146709      5.608922
  C      -1.407542      8.800240      0.745740
  C      -1.560395      8.864599      2.272147
  C      -2.895910      8.338048      2.732849
  C      -4.002153      9.188712      2.856195
  C      -5.259025      8.689922      3.207959
  C      -5.431854      7.329039      3.442723
  C      -4.330909      6.463570      3.356548
  C      -4.571660      5.008472      3.594720
  O      -5.580622      4.438597      3.187685
  N      -3.617868      4.282397      4.305460
  C      -2.594928      4.771801      4.997367
  C      -3.074674      6.974280      2.996790
  C     -10.426116     -1.341352      7.156810
  C      -9.187306     -1.994019      6.524084
  C      -9.001266     -1.589485      5.082934
  C      -9.748281     -2.198497      4.064160
  C      -9.617869     -1.787007      2.735485
  C      -8.745262     -0.753547      2.406648
  C      -7.973823     -0.140198      3.407023
  C      -7.044859      0.961272      2.986469
  O      -7.119729      1.462937      1.864823
  N      -6.008634      1.312668      3.833437
  C      -6.089716      1.879023      4.985738
  C      -8.102744     -0.575508      4.732928
  H      -4.582271     -5.211675      7.712358
  H      -3.627119     -3.729989      7.922036
  H      -4.624401     -4.341606      9.264967
  H      -6.712136     -3.874769      7.957937
  H      -5.765307     -2.398476      8.167548
  H      -7.000229     -4.887225      5.743722
  H      -6.908012     -4.597205      3.280331
  H      -5.564309     -2.733184      2.293019
  H      -1.881381     -1.394188      5.164345
  H      -4.504750     -1.428399      6.260226
  H      -0.433145      9.202077      0.434290
  H      -1.482638      7.763050      0.386566
  H      -2.194453      9.385517      0.246893
  H      -0.752271      8.284588      2.746802
  H      -1.446147      9.906606      2.608962
  H      -3.877623     10.257067      2.665266
  H      -6.108512      9.368964      3.293448
  H      -6.410272      6.920398      3.695809
  H      -2.471364      5.826825      5.285375
  H      -2.224905      6.298285      2.874083
  H     -11.338681     -1.623541      6.610021
  H     -10.347225     -0.245300      7.129995
  H     -10.545027     -1.651235      8.205992
  H      -9.279677     -3.089658      6.587973
  H      -8.290043     -1.716509      7.100872
  H     -10.436476     -3.010074      4.314946
  H     -10.199549     -2.278383      1.953430
  H      -8.637062     -0.409219      1.378796
  H      -7.042579      2.191287      5.445244
  H      -7.484684     -0.133062      5.516054
  N      -3.229582      2.088015      2.739375
  H      -2.506492      2.596347      2.224753
  H      -4.139176      2.521454      2.527472
  H      -3.292047      1.114835      2.396361
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.237485006857
  N      -1.554812      0.738305      5.421133
  Mo     -3.074075      2.143783      4.948704
  N      -4.963837      2.142362      5.702815
  C      -5.125021      2.735940      7.025816
  C      -4.118961      2.072333      7.951308
  N      -2.753701      2.177951      7.349472
  C      -1.888495      1.029811      7.764771
  C      -0.845656      0.713307      6.686606
  C      -2.124409      3.479682      7.741517
  C      -1.118881      3.956746      6.691587
  N      -1.789223      3.807096      5.411508
  H      -0.016669      1.429612      6.679147
  H      -0.417592     -0.285537      6.878713
  H      -1.433668      1.229391      8.748193
  H      -2.540597      0.151546      7.863605
  H      -0.865539      5.012761      6.883436
  H      -0.185411      3.383526      6.703668
  H      -2.931447      4.224357      7.792703
  H      -1.674911      3.393810      8.744014
  H      -6.147082      2.576633      7.403062
  H      -4.962056      3.828565      6.984098
  H      -4.365959      1.005714      8.026704
  H      -4.134943      2.505397      8.964911
  C      -4.606747     -4.212124      8.173852
  C      -5.777648     -3.361404      7.665381
  C      -5.737437     -3.173192      6.170680
  C      -6.418826     -4.044456      5.310068
  C      -6.358368     -3.886338      3.921898
  C      -5.598651     -2.862600      3.368466
  C      -4.899920     -1.983276      4.213130
  C      -4.087324     -0.913691      3.603298
  O      -3.984403     -0.727840      2.394170
  N      -3.375636     -0.056836      4.492204
  C      -2.221546     -0.362883      5.032890
  C      -4.985677     -2.139788      5.605389
  C      -1.440257      8.770749      0.733470
  C      -1.581211      8.840910      2.260705
  C      -2.914509      8.320531      2.734383
  C      -4.017138      9.174802      2.864546
  C      -5.272447      8.681010      3.229525
  C      -5.446378      7.321853      3.471442
  C      -4.349176      6.452979      3.377954
  C      -4.592097      4.998843      3.623832
  O      -5.611192      4.434296      3.237938
  N      -3.627082      4.272933      4.321794
  C      -2.609353      4.771830      5.013053
  C      -3.094734      6.958421      3.004682
  C     -10.418368     -1.275532      7.158153
  C      -9.198079     -1.959653      6.523677
  C      -9.008242     -1.566856      5.080374
  C      -9.780262     -2.157316      4.069166
  C      -9.645037     -1.756779      2.738168
  C      -8.743316     -0.752056      2.399452
  C      -7.948120     -0.155757      3.392262
  C      -6.993942      0.919078      2.958611
  O      -7.041422      1.390892      1.822848
  N      -5.965163      1.283453      3.810127
  C      -6.067011      1.830746      4.970260
  C      -8.082205     -0.581148      4.721312
  H      -4.619496     -5.210820      7.714697
  H      -3.643198     -3.743284      7.923782
  H      -4.654092     -4.337870      9.264388
  H      -6.729152     -3.835071      7.949698
  H      -5.755745     -2.376529      8.159025
  H      -7.020512     -4.851419      5.736020
  H      -6.917162     -4.562641      3.273802
  H      -5.541653     -2.718774      2.289108
  H      -1.824579     -1.384038      5.154505
  H      -4.475770     -1.429378      6.258490
  H      -0.466520      9.165555      0.412193
  H      -1.524011      7.733597      0.378412
  H      -2.227189      9.358069      0.239365
  H      -0.771766      8.260744      2.731146
  H      -1.460579      9.883219      2.593208
  H      -3.890908     10.241952      2.668814
  H      -6.119168      9.362755      3.319827
  H      -6.423802      6.917533      3.735452
  H      -2.496651      5.827449      5.303709
  H      -2.247040      6.280229      2.878522
  H     -11.339261     -1.538279      6.615810
  H     -10.313909     -0.180853      7.128708
  H     -10.541879     -1.579224      8.207704
  H      -9.316927     -3.053167      6.591914
  H      -8.291104     -1.702195      7.094753
  H     -10.491997     -2.945501      4.328196
  H     -10.247363     -2.233239      1.962027
  H      -8.630473     -0.415167      1.369434
  H      -7.029676      2.118328      5.426412
  H      -7.447974     -0.155137      5.500668
  N      -3.216293      2.093171      2.745695
  H      -2.518536      2.638602      2.233624
  H      -4.144936      2.488448      2.537330
  H      -3.236994      1.124978      2.385524
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.237927999359
  N      -1.519569      0.757370      5.430116
  Mo     -3.060133      2.140757      4.968377
  N      -4.951365      2.097231      5.719889
  C      -5.126963      2.676413      7.048349
  C      -4.107199      2.027948      7.969113
  N      -2.743421      2.163448      7.363597
  C      -1.856660      1.028490      7.773944
  C      -0.807602      0.740539      6.694632
  C      -2.139300      3.474160      7.764886
  C      -1.140018      3.975159      6.720615
  N      -1.804864      3.821441      5.437843
  H       0.005229      1.474170      6.690590
  H      -0.359156     -0.251111      6.877377
  H      -1.409300      1.232178      8.759581
  H      -2.493992      0.139238      7.865561
  H      -0.905035      5.034186      6.917457
  H      -0.198615      3.416702      6.733745
  H      -2.959094      4.203979      7.819713
  H      -1.689339      3.390909      8.767033
  H      -6.144989      2.485714      7.422554
  H      -4.990705      3.772347      7.015859
  H      -4.333841      0.956339      8.042432
  H      -4.125654      2.457119      8.984317
  C      -4.614203     -4.187820      8.162243
  C      -5.782861     -3.338835      7.646769
  C      -5.733198     -3.150421      6.152950
  C      -6.421359     -4.011978      5.287690
  C      -6.352200     -3.850486      3.900979
  C      -5.576039     -2.835577      3.353270
  C      -4.868093     -1.968435      4.201837
  C      -4.028411     -0.911933      3.601097
  O      -3.894859     -0.733401      2.394881
  N      -3.331592     -0.060781      4.505973
  C      -2.170102     -0.351609      5.036816
  C      -4.965109     -2.125750      5.592804
  C      -1.492640      8.690392      0.693871
  C      -1.614193      8.782410      2.221590
  C      -2.945363      8.280366      2.719590
  C      -4.039138      9.145104      2.854146
  C      -5.292909      8.666706      3.243962
  C      -5.474242      7.312937      3.506946
  C      -4.386378      6.434134      3.408236
  C      -4.636684      4.984061      3.675861
  O      -5.670534      4.427695      3.322569
  N      -3.655972      4.259322      4.356698
  C      -2.644364      4.772385      5.046158
  C      -3.133359      6.923933      3.010521
  C     -10.407279     -1.216775      7.152547
  C      -9.215062     -1.933545      6.504409
  C      -9.023190     -1.536986      5.062949
  C      -9.829177     -2.086072      4.055860
  C      -9.691113     -1.679594      2.727289
  C      -8.754020     -0.708053      2.387094
  C      -7.925482     -0.152374      3.375609
  C      -6.937048      0.890694      2.942051
  O      -6.950401      1.346620      1.799298
  N      -5.914416      1.253317      3.805498
  C      -6.040850      1.781593      4.973887
  C      -8.062628     -0.585864      4.702605
  H      -4.620920     -5.187259      7.704075
  H      -3.650981     -3.715672      7.915004
  H      -4.666223     -4.313727      9.252295
  H      -6.736433     -3.811894      7.926983
  H      -5.763318     -2.353442      8.139770
  H      -7.035183     -4.812093      5.709235
  H      -6.917477     -4.518099      3.249755
  H      -5.512283     -2.689877      2.274784
  H      -1.758862     -1.367416      5.151656
  H      -4.448156     -1.424616      6.250237
  H      -0.519241      9.069523      0.353845
  H      -1.592271      7.650278      0.354248
  H      -2.278929      9.278665      0.202731
  H      -0.804550      8.202653      2.689770
  H      -1.479787      9.827419      2.538383
  H      -3.906694     10.208169      2.642914
  H      -6.132458      9.356399      3.337424
  H      -6.451149      6.920953      3.791031
  H      -2.542968      5.829824      5.335008
  H      -2.291574      6.238487      2.884365
  H     -11.339731     -1.445938      6.616233
  H     -10.268410     -0.125176      7.131664
  H     -10.533794     -1.525468      8.199524
  H      -9.368752     -3.023710      6.566687
  H      -8.295770     -1.709622      7.068006
  H     -10.570860     -2.845536      4.316777
  H     -10.322517     -2.122605      1.954532
  H      -8.637648     -0.364841      1.358986
  H      -7.013748      2.044900      5.423786
  H      -7.403697     -0.196955      5.480308
  N      -3.168210      2.100323      2.763248
  H      -2.482604      2.674660      2.264979
  H      -4.107504      2.461626      2.541185
  H      -3.149429      1.138889      2.385052
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.238489003175
  N      -1.488701      0.779396      5.450089
  Mo     -3.049481      2.141824      5.004120
  N      -4.938422      2.060657      5.759323
  C      -5.123672      2.627322      7.091723
  C      -4.090992      1.991432      8.006228
  N      -2.730768      2.152704      7.394452
  C      -1.825188      1.028256      7.796140
  C      -0.772927      0.766665      6.713057
  C      -2.148023      3.471059      7.802182
  C      -1.160453      3.996426      6.757847
  N      -1.826914      3.839492      5.475471
  H       0.025607      1.515671      6.710343
  H      -0.305629     -0.217707      6.886536
  H      -1.380873      1.232509      8.783408
  H      -2.450196      0.129702      7.881471
  H      -0.941865      5.057929      6.959442
  H      -0.210800      3.452539      6.766489
  H      -2.979504      4.186674      7.866721
  H      -1.692184      3.388215      8.801879
  H      -6.137282      2.410197      7.464572
  H      -5.010104      3.725619      7.066786
  H      -4.299752      0.915948      8.077762
  H      -4.109824      2.417684      9.022475
  C      -4.614048     -4.178200      8.139920
  C      -5.792730     -3.343114      7.623030
  C      -5.735216     -3.139764      6.131163
  C      -6.427617     -3.985413      5.252767
  C      -6.352869     -3.807142      3.868383
  C      -5.564035     -2.794565      3.334693
  C      -4.846831     -1.947198      4.195456
  C      -3.981204     -0.900017      3.611681
  O      -3.818373     -0.723504      2.409465
  N      -3.293828     -0.059128      4.532137
  C      -2.122587     -0.335073      5.048915
  C      -4.953685     -2.117446      5.584458
  C      -1.568978      8.562428      0.617355
  C      -1.655869      8.699635      2.143859
  C      -2.981575      8.229569      2.684177
  C      -4.060117      9.112550      2.821747
  C      -5.309899      8.661920      3.253186
  C      -5.503986      7.318005      3.554930
  C      -4.431783      6.421629      3.452323
  C      -4.695506      4.980317      3.756686
  O      -5.750984      4.437274      3.452403
  N      -3.695532      4.252926      4.410966
  C      -2.684973      4.777169      5.092938
  C      -3.182200      6.883739      3.014063
  C     -10.382862     -1.177585      7.137352
  C      -9.224060     -1.923285      6.464758
  C      -9.030285     -1.505354      5.030004
  C      -9.868055     -1.997974      4.021002
  C      -9.724755     -1.569451      2.699979
  C      -8.753488     -0.628588      2.370117
  C      -7.894542     -0.127981      3.360426
  C      -6.869526      0.883564      2.939502
  O      -6.843378      1.330120      1.792348
  N      -5.857013      1.236791      3.822209
  C      -6.013886      1.748527      4.997158
  C      -8.036353     -0.587148      4.679089
  H      -4.600294     -5.173936      7.673304
  H      -3.657585     -3.687161      7.902442
  H      -4.671206     -4.314259      9.228773
  H      -6.741252     -3.832893      7.892547
  H      -5.791141     -2.361077      8.124258
  H      -7.050582     -4.784236      5.662675
  H      -6.923482     -4.461008      3.207531
  H      -5.499719     -2.634621      2.258223
  H      -1.695291     -1.345336      5.153862
  H      -4.429982     -1.430492      6.251917
  H      -0.598648      8.917453      0.245170
  H      -1.690184      7.514595      0.311181
  H      -2.358003      9.147138      0.126443
  H      -0.843983      8.122712      2.611791
  H      -1.501115      9.751192      2.426983
  H      -3.918306     10.168035      2.580387
  H      -6.137254      9.365596      3.348795
  H      -6.479033      6.947521      3.871267
  H      -2.593252      5.835661      5.381576
  H      -2.352573      6.184480      2.887491
  H     -11.327603     -1.362105      6.607171
  H     -10.205186     -0.091309      7.136086
  H     -10.511030     -1.502735      8.178620
  H      -9.415771     -3.008460      6.509246
  H      -8.292700     -1.742703      7.021830
  H     -10.638659     -2.730248      4.274855
  H     -10.383267     -1.967233      1.925738
  H      -8.632184     -0.266395      1.348509
  H      -6.997934      1.994276      5.433232
  H      -7.351471     -0.251181      5.457852
  N      -3.109429      2.114451      2.795927
  H      -2.431194      2.713586      2.315478
  H      -4.055471      2.442148      2.553874
  H      -3.052820      1.159030      2.404416
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.239173470235
  N      -1.464520      0.800119      5.476832
  Mo     -3.043312      2.142332      5.045307
  N      -4.927793      2.034783      5.806928
  C      -5.116892      2.593002      7.140905
  C      -4.073622      1.967811      8.050508
  N      -2.717259      2.148256      7.434643
  C      -1.796119      1.033069      7.825797
  C      -0.744520      0.790536      6.737636
  C      -2.151815      3.474351      7.840631
  C      -1.179460      4.019238      6.790387
  N      -1.851923      3.855936      5.511394
  H       0.042702      1.551497      6.732426
  H      -0.260917     -0.186555      6.906473
  H      -1.348096      1.236908      8.811812
  H      -2.410850      0.127486      7.910060
  H      -0.974953      5.083233      6.993735
  H      -0.221346      3.489842      6.791869
  H      -2.993382      4.177342      7.916194
  H      -1.686809      3.394022      8.836717
  H      -6.126667      2.359623      7.514702
  H      -5.019254      3.692779      7.119964
  H      -4.267250      0.889846      8.121707
  H      -4.094994      2.394109      9.066309
  C      -4.607771     -4.177644      8.115624
  C      -5.801119     -3.360141      7.600790
  C      -5.738226     -3.137209      6.111325
  C      -6.433114     -3.965504      5.217825
  C      -6.353547     -3.767752      3.836345
  C      -5.554226     -2.755680      3.318109
  C      -4.830469     -1.929069      4.193491
  C      -3.942469     -0.890162      3.629330
  O      -3.751550     -0.714060      2.430980
  N      -3.262476     -0.058423      4.563018
  C      -2.082538     -0.318801      5.068701
  C      -4.945648     -2.115299      5.579694
  C      -1.645592      8.428429      0.536690
  C      -1.696088      8.607604      2.059988
  C      -3.016256      8.172729      2.642341
  C      -4.078398      9.075661      2.781693
  C      -5.324390      8.656256      3.253828
  C      -5.533539      7.323746      3.595696
  C      -4.477506      6.408010      3.491441
  C      -4.755914      4.978581      3.836853
  O      -5.834100      4.451210      3.589652
  N      -3.738651      4.246229      4.463205
  C      -2.727147      4.780531      5.135133
  C      -3.231229      6.839455      3.012628
  C     -10.348562     -1.169816      7.124366
  C      -9.224444     -1.930458      6.410759
  C      -9.037552     -1.472358      4.986864
  C      -9.902771     -1.903698      3.973886
  C      -9.758212     -1.439568      2.664513
  C      -8.760940     -0.520838      2.351799
  C      -7.877010     -0.079245      3.346382
  C      -6.820454      0.906753      2.946241
  O      -6.763420      1.355767      1.799624
  N      -5.812900      1.239889      3.847500
  C      -5.993296      1.735624      5.028602
  C      -8.019709     -0.577101      4.651156
  H      -4.571467     -5.167275      7.636997
  H      -3.659849     -3.664095      7.890252
  H      -4.669430     -4.326557      9.202937
  H      -6.741288     -3.872992      7.857774
  H      -5.822049     -2.383184      8.112734
  H      -7.062989     -4.765254      5.614044
  H      -6.927144     -4.407517      3.164376
  H      -5.491627     -2.578368      2.244989
  H      -1.639372     -1.323823      5.164711
  H      -4.414058     -1.444335      6.257560
  H      -0.678370      8.757379      0.132839
  H      -1.790641      7.374902      0.262387
  H      -2.436102      9.012375      0.048712
  H      -0.883000      8.030527      2.524428
  H      -1.519429      9.663869      2.310008
  H      -3.926296     10.122206      2.508901
  H      -6.138436      9.375424      3.350761
  H      -6.506427      6.976855      3.944612
  H      -2.646312      5.840209      5.422998
  H      -2.414794      6.124797      2.886701
  H     -11.307003     -1.305996      6.605402
  H     -10.136507     -0.090582      7.151759
  H     -10.470125     -1.523560      8.157738
  H      -9.448055     -3.009719      6.426716
  H      -8.280437     -1.795733      6.957700
  H     -10.693981     -2.617225      4.215427
  H     -10.438144     -1.789874      1.887022
  H      -8.637110     -0.131415      1.340390
  H      -6.985799      1.973689      5.449632
  H      -7.310200     -0.299389      5.429132
  N      -3.042571      2.120363      2.833501
  H      -2.366854      2.736489      2.370739
  H      -3.990829      2.416412      2.564538
  H      -2.951210      1.167121      2.441186
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.233109993086
  N      -1.433358      0.819805      5.504189
  Mo     -3.033502      2.140784      5.095304
  N      -4.911868      2.008677      5.866553
  C      -5.102918      2.554128      7.203710
  C      -4.045476      1.937176      8.102573
  N      -2.695816      2.138331      7.479861
  C      -1.758407      1.032528      7.856512
  C      -0.708584      0.810000      6.762034
  C      -2.145805      3.471102      7.886102
  C      -1.191849      4.037333      6.829429
  N      -1.872562      3.869485      5.555189
  H       0.068684      1.582084      6.756372
  H      -0.210042     -0.160467      6.926068
  H      -1.304225      1.233529      8.840924
  H      -2.361397      0.118290      7.938863
  H      -1.002072      5.103275      7.037651
  H      -0.224240      3.524834      6.819010
  H      -2.997171      4.160601      7.974297
  H      -1.670825      3.391482      8.877761
  H      -6.107822      2.306125      7.580691
  H      -5.020447      3.656008      7.190519
  H      -4.223457      0.856406      8.168154
  H      -4.068109      2.358726      9.120032
  C      -4.601867     -4.175539      8.093888
  C      -5.805181     -3.367947      7.583766
  C      -5.739859     -3.127039      6.096507
  C      -6.444002     -3.933589      5.189934
  C      -6.361113     -3.718203      3.810766
  C      -5.546571     -2.711685      3.305753
  C      -4.811791     -1.909203      4.194888
  C      -3.901651     -0.882420      3.649830
  O      -3.686182     -0.706044      2.454807
  N      -3.224815     -0.059255      4.595025
  C      -2.035352     -0.303643      5.087711
  C      -4.932359     -2.110606      5.578223
  C      -1.751742      8.267575      0.442839
  C      -1.757761      8.501977      1.959458
  C      -3.066321      8.104768      2.592231
  C      -4.111938      9.027231      2.730940
  C      -5.348761      8.642361      3.252574
  C      -5.567932      7.324711      3.644707
  C      -4.527988      6.389818      3.540156
  C      -4.817238      4.976442      3.935484
  O      -5.916292      4.464297      3.756256
  N      -3.780300      4.238377      4.527451
  C      -2.766600      4.781174      5.188633
  C      -3.290050      6.787648      3.013143
  C     -10.319506     -1.161765      7.091439
  C      -9.231633     -1.933844      6.335061
  C      -9.044261     -1.427436      4.927267
  C      -9.929860     -1.792669      3.905878
  C      -9.776930     -1.286700      2.612168
  C      -8.751860     -0.390687      2.324809
  C      -7.849707     -0.012581      3.328580
  C      -6.759884      0.947247      2.956421
  O      -6.666028      1.397423      1.811467
  N      -5.764615      1.255802      3.880518
  C      -5.968021      1.727646      5.070346
  C      -8.001486     -0.553073      4.615008
  H      -4.552611     -5.158490      7.603280
  H      -3.659309     -3.647543      7.879573
  H      -4.666821     -4.336197      9.179755
  H      -6.739071     -3.896579      7.830120
  H      -5.840344     -2.396571      8.105830
  H      -7.084915     -4.730230      5.574023
  H      -6.942463     -4.340560      3.128841
  H      -5.485159     -2.518725      2.235801
  H      -1.574241     -1.302289      5.170100
  H      -4.387563     -1.458577      6.264166
  H      -0.792307      8.571408      0.001886
  H      -1.914909      7.205512      0.210482
  H      -2.550421      8.843224     -0.045332
  H      -0.938152      7.930678      2.422679
  H      -1.563105      9.565102      2.165244
  H      -3.953571     10.062075      2.418590
  H      -6.149327      9.376771      3.349573
  H      -6.534354      7.003383      4.032663
  H      -2.701139      5.840474      5.481927
  H      -2.487871      6.057091      2.888166
  H     -11.289028     -1.243544      6.581953
  H     -10.068930     -0.092845      7.153280
  H     -10.439100     -1.549249      8.113409
  H      -9.490586     -3.004396      6.314712
  H      -8.277634     -1.851135      6.874647
  H     -10.742212     -2.488647      4.127734
  H     -10.472214     -1.586413      1.827484
  H      -8.620515      0.028761      1.326482
  H      -6.967608      1.957238      5.477079
  H      -7.275290     -0.331621      5.393793
  N      -2.978428      2.128076      2.882335
  H      -2.308257      2.761514      2.436273
  H      -3.928633      2.393702      2.591425
  H      -2.853374      1.176721      2.494906
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.240785797917
  N      -1.398376      0.835831      5.527082
  Mo     -3.021370      2.134919      5.148325
  N      -4.890558      1.983976      5.936303
  C      -5.079238      2.515759      7.277255
  C      -4.003192      1.906721      8.159731
  N      -2.663883      2.127159      7.525291
  C      -1.709011      1.031655      7.883655
  C      -0.665600      0.825908      6.779652
  C      -2.125312      3.466831      7.927976
  C      -1.194285      4.051205      6.860441
  N      -1.887182      3.878130      5.593982
  H       0.103389      1.607109      6.772609
  H      -0.154655     -0.138963      6.939788
  H      -1.244166      1.230091      8.863732
  H      -2.298590      0.108299      7.966939
  H      -1.017702      5.118961      7.072959
  H      -0.217370      3.555789      6.833162
  H      -2.985276      4.143701      8.028981
  H      -1.637731      3.389481      8.913510
  H      -6.077791      2.256471      7.662264
  H      -5.010182      3.619704      7.272618
  H      -4.166136      0.823411      8.218207
  H      -4.023614      2.321737      9.179709
  C      -4.598986     -4.165620      8.088545
  C      -5.807354     -3.364974      7.578825
  C      -5.738151     -3.114706      6.092976
  C      -6.454309     -3.900370      5.177982
  C      -6.366585     -3.674387      3.800299
  C      -5.534980     -2.677347      3.304136
  C      -4.789142     -1.896371      4.203430
  C      -3.861195     -0.882548      3.673753
  O      -3.628611     -0.706512      2.480773
  N      -3.184852     -0.065215      4.626292
  C      -1.985541     -0.293182      5.103550
  C      -4.913080     -2.108660      5.584347
  C      -1.879213      8.102075      0.350506
  C      -1.834640      8.386615      1.858091
  C      -3.127625      8.027691      2.543596
  C      -4.156953      8.968826      2.683116
  C      -5.382087      8.618700      3.254729
  C      -5.606949      7.317305      3.696553
  C      -4.582000      6.364284      3.590734
  C      -4.876629      4.969677      4.039053
  O      -5.993633      4.474169      3.938047
  N      -3.820017      4.226213      4.592846
  C      -2.801395      4.776849      5.239627
  C      -3.355424      6.728162      3.014565
  C     -10.305676     -1.163492      7.035129
  C      -9.250054     -1.936143      6.233523
  C      -9.054810     -1.370816      4.848701
  C      -9.949717     -1.668668      3.813032
  C      -9.781241     -1.114330      2.540457
  C      -8.730503     -0.237689      2.288893
  C      -7.820124      0.075404      3.308091
  C      -6.697767      1.011810      2.974450
  O      -6.566430      1.472603      1.836466
  N      -5.719755      1.286273      3.923971
  C      -5.940794      1.726952      5.124287
  C      -7.988819     -0.511240      4.571307
  H      -4.542985     -5.143950      7.590824
  H      -3.658899     -3.630081      7.883788
  H      -4.668780     -4.332249      9.173227
  H      -6.737391     -3.902513      7.816934
  H      -5.851504     -2.397317      8.106064
  H      -7.109211     -4.689785      5.553496
  H      -6.957267     -4.279965      3.111307
  H      -5.471527     -2.474512      2.236263
  H      -1.505547     -1.284514      5.167899
  H      -4.353474     -1.474339      6.274513
  H      -0.929980      8.379193     -0.128526
  H      -2.062350      7.034767      0.157811
  H      -2.685874      8.672544     -0.132927
  H      -1.007478      7.819114      2.314497
  H      -1.621629      9.454026      2.021158
  H      -3.995330      9.990796      2.331392
  H      -6.169866      9.367396      3.352557
  H      -6.564369      7.021080      4.124703
  H      -2.752829      5.835141      5.539993
  H      -2.567018      5.981995      2.890517
  H     -11.281890     -1.188020      6.532016
  H     -10.018056     -0.107727      7.141119
  H     -10.428218     -1.593306      8.040640
  H      -9.542796     -2.995449      6.166111
  H      -8.290357     -1.908665      6.769398
  H     -10.780722     -2.351757      4.005060
  H     -10.482130     -1.364107      1.743631
  H      -8.586435      0.213900      1.307257
  H      -6.944597      1.951668      5.520187
  H      -7.253693     -0.340632      5.354718
  N      -2.924441      2.128416      2.934885
  H      -2.261652      2.776231      2.500493
  H      -3.876547      2.369109      2.628301
  H      -2.770474      1.177220      2.560450
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.241550349665
  N      -1.354930      0.850816      5.544958
  Mo     -3.000693      2.126169      5.195054
  N      -4.862394      1.946623      5.996689
  C      -5.054651      2.459967      7.343342
  C      -3.959629      1.861134      8.209113
  N      -2.631044      2.107449      7.562959
  C      -1.656403      1.024496      7.905127
  C      -0.616405      0.842277      6.793893
  C      -2.109097      3.453805      7.969517
  C      -1.197872      4.060523      6.897680
  N      -1.897002      3.884535      5.635459
  H       0.141111      1.634789      6.790635
  H      -0.091725     -0.116541      6.946505
  H      -1.187934      1.221127      8.883741
  H      -2.230470      0.090830      7.983739
  H      -1.037721      5.129495      7.117766
  H      -0.212228      3.583170      6.857325
  H      -2.979388      4.115400      8.080643
  H      -1.612639      3.378174      8.950375
  H      -6.045862      2.180744      7.732753
  H      -5.004585      3.565412      7.350803
  H      -4.104727      0.774748      8.258128
  H      -3.976740      2.265830      9.233262
  C      -4.607757     -4.142116      8.081815
  C      -5.814611     -3.343950      7.565794
  C      -5.735889     -3.090490      6.080969
  C      -6.464063     -3.856198      5.159299
  C      -6.366236     -3.624422      3.782899
  C      -5.513247     -2.641036      3.295442
  C      -4.755987     -1.880679      4.202751
  C      -3.804608     -0.883786      3.686553
  O      -3.550903     -0.712241      2.496894
  N      -3.132993     -0.072981      4.648608
  C      -1.925358     -0.284564      5.111406
  C      -4.888439     -2.099177      5.581563
  C      -2.008940      7.941434      0.275796
  C      -1.923705      8.275981      1.771798
  C      -3.200602      7.947688      2.501349
  C      -4.220550      8.899892      2.636265
  C      -5.432788      8.576830      3.250152
  C      -5.653416      7.291779      3.738837
  C      -4.637007      6.328397      3.637307
  C      -4.927132      4.951673      4.137962
  O      -6.053596      4.468928      4.108658
  N      -3.850353      4.208237      4.655847
  C      -2.831466      4.769091      5.292786
  C      -3.423241      6.665451      3.019366
  C     -10.304023     -1.126962      6.980969
  C      -9.279434     -1.910020      6.149779
  C      -9.064265     -1.304991      4.785058
  C      -9.965791     -1.540409      3.738903
  C      -9.776052     -0.951823      2.484759
  C      -8.696675     -0.102653      2.262227
  C      -7.779370      0.149593      3.293066
  C      -6.623621      1.055497      2.988470
  O      -6.450540      1.510576      1.853987
  N      -5.663727      1.305694      3.959234
  C      -5.904328      1.711797      5.168972
  C      -7.969927     -0.470833      4.537095
  H      -4.546962     -5.118914      7.582309
  H      -3.667608     -3.603998      7.884956
  H      -4.684563     -4.310836      9.165633
  H      -6.745117     -3.882894      7.796493
  H      -5.863544     -2.377821      8.094721
  H      -7.136126     -4.634525      5.527685
  H      -6.966176     -4.213609      3.088071
  H      -5.441311     -2.433118      2.228681
  H      -1.426975     -1.267494      5.156919
  H      -4.315607     -1.482053      6.276261
  H      -1.070405      8.196854     -0.235465
  H      -2.202974      6.869176      0.122956
  H      -2.824811      8.501083     -0.206497
  H      -1.087710      7.718512      2.225715
  H      -1.701213      9.347228      1.893958
  H      -4.062052      9.909005      2.247911
  H      -6.213115      9.333839      3.344571
  H      -6.600578      7.015377      4.201451
  H      -2.799353      5.826345      5.599387
  H      -2.642548      5.910097      2.901043
  H     -11.281570     -1.096765      6.479964
  H      -9.975816     -0.087213      7.123401
  H     -10.440744     -1.586759      7.970898
  H      -9.611165     -2.954870      6.045271
  H      -8.318635     -1.936323      6.684715
  H     -10.819293     -2.202236      3.906488
  H     -10.482234     -1.154260      1.678874
  H      -8.536154      0.372643      1.294618
  H      -6.912870      1.925201      5.556985
  H      -7.228770     -0.349149      5.325063
  N      -2.874225      2.138967      2.983533
  H      -2.224850      2.807719      2.561756
  H      -3.829946      2.355130      2.668629
  H      -2.689494      1.194411      2.609559
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.242324427051
  N      -1.308966      0.860409      5.556020
  Mo     -2.975928      2.113407      5.241121
  N      -4.827996      1.906145      6.064339
  C      -5.020022      2.399758      7.418224
  C      -3.900967      1.813094      8.261321
  N      -2.587027      2.085941      7.596374
  C      -1.590804      1.016729      7.920443
  C      -0.559450      0.855879      6.798160
  C      -2.078805      3.438477      8.005739
  C      -1.190158      4.064377      6.926820
  N      -1.898515      3.886602      5.670882
  H       0.187285      1.658183      6.797695
  H      -0.023463     -0.098157      6.941034
  H      -1.117865      1.213769      8.896075
  H      -2.148107      0.072953      7.996140
  H      -1.043939      5.134017      7.153964
  H      -0.197724      3.602572      6.870579
  H      -2.958191      4.085788      8.127159
  H      -1.570801      3.365584      8.980248
  H      -6.000955      2.098660      7.816865
  H      -4.990088      3.505914      7.438290
  H      -4.028005      0.723854      8.301283
  H      -3.907638      2.205831      9.290459
  C      -4.626377     -4.105930      8.092618
  C      -5.825412     -3.309484      7.559876
  C      -5.730676     -3.063872      6.075172
  C      -6.470694     -3.813252      5.151120
  C      -6.358641     -3.583955      3.775246
  C      -5.483077     -2.617123      3.294028
  C      -4.716391     -1.871629      4.205054
  C      -3.745644     -0.889631      3.696639
  O      -3.481412     -0.721898      2.508951
  N      -3.078885     -0.084533      4.664733
  C      -1.862881     -0.281293      5.110182
  C      -4.858240     -2.090990      5.582663
  C      -2.148091      7.785930      0.212509
  C      -2.024532      8.165705      1.695706
  C      -3.284485      7.862939      2.465459
  C      -4.300322      8.820758      2.593693
  C      -5.499753      8.518560      3.244340
  C      -5.707873      7.249386      3.775918
  C      -4.694194      6.281646      3.681398
  C      -4.969451      4.923376      4.235483
  O      -6.098910      4.448647      4.278914
  N      -3.872062      4.185150      4.717178
  C      -2.852596      4.757213      5.340904
  C      -3.493766      6.597433      3.026964
  C     -10.323737     -1.081032      6.905227
  C      -9.323603     -1.874122      6.053168
  C      -9.074383     -1.232327      4.711756
  C      -9.970873     -1.410363      3.649174
  C      -9.753394     -0.788312      2.416469
  C      -8.648572      0.036488      2.231297
  C      -7.734249      0.231152      3.279777
  C      -6.550533      1.113062      3.012616
  O      -6.340800      1.576727      1.888352
  N      -5.613061      1.332772      4.005607
  C      -5.866208      1.697250      5.225916
  C      -7.953120     -0.420649      4.503222
  H      -4.561784     -5.085587      7.599802
  H      -3.683976     -3.570245      7.902101
  H      -4.713734     -4.269446      9.175866
  H      -6.759698     -3.843336      7.784609
  H      -5.877212     -2.341597      8.084076
  H      -7.162648     -4.576297      5.515662
  H      -6.967424     -4.159457      3.077098
  H      -5.396846     -2.411409      2.226824
  H      -1.347034     -1.255115      5.129294
  H      -4.275274     -1.486927      6.279803
  H      -1.220795      8.021245     -0.328141
  H      -2.351019      6.710669      0.096553
  H      -2.972865      8.335180     -0.266722
  H      -1.178864      7.619468      2.145264
  H      -1.795822      9.239409      1.781486
  H      -4.149942      9.817332      2.171592
  H      -6.277189      9.279296      3.333338
  H      -6.643955      6.988165      4.269500
  H      -2.833758      5.814236      5.650399
  H      -2.716048      5.837335      2.917158
  H     -11.295090     -0.994328      6.396988
  H      -9.954532     -0.061343      7.090592
  H     -10.487674     -1.570004      7.876067
  H      -9.696205     -2.900577      5.906395
  H      -8.368817     -1.958117      6.595347
  H     -10.844145     -2.053859      3.784862
  H     -10.455919     -0.947689      1.596629
  H      -8.466705      0.534941      1.279533
  H      -6.876266      1.898341      5.614276
  H      -7.215346     -0.339884      5.302484
  N      -2.841894      2.151899      3.031397
  H      -2.208865      2.841680      2.619835
  H      -3.803616      2.354249      2.720104
  H      -2.632194      1.217120      2.651982
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.242995752633
  N      -1.258555      0.874636      5.569144
  Mo     -2.945747      2.103658      5.286872
  N      -4.787272      1.856865      6.126816
  C      -4.979400      2.327648      7.488582
  C      -3.839313      1.754583      8.312884
  N      -2.538107      2.058967      7.633705
  C      -1.521018      1.003292      7.938366
  C      -0.497807      0.869706      6.804781
  C      -2.049880      3.416562      8.050229
  C      -1.183027      4.068177      6.968307
  N      -1.899659      3.890609      5.716667
  H       0.236531      1.683339      6.805900
  H       0.053258     -0.077631      6.932802
  H      -1.043344      1.198933      8.912295
  H      -2.063359      0.050521      8.009489
  H      -1.052618      5.137686      7.204529
  H      -0.183950      3.623310      6.899076
  H      -2.939728      4.046611      8.186450
  H      -1.530048      3.343799      9.018876
  H      -5.949626      1.997935      7.891989
  H      -4.973791      3.433502      7.522623
  H      -3.944815      0.662664      8.344272
  H      -3.839160      2.136481      9.346139
  C      -4.662606     -4.052953      8.092384
  C      -5.856886     -3.269178      7.529888
  C      -5.733349     -3.029061      6.046147
  C      -6.469673     -3.768395      5.110905
  C      -6.333156     -3.540615      3.736945
  C      -5.437349     -2.585593      3.269892
  C      -4.672940     -1.851287      4.192021
  C      -3.678032     -0.883595      3.699143
  O      -3.392329     -0.718031      2.516247
  N      -3.019895     -0.088658      4.679037
  C      -1.794854     -0.269620      5.107235
  C      -4.838698     -2.068858      5.567270
  C      -2.304757      7.619898      0.146034
  C      -2.137866      8.047471      1.611818
  C      -3.376111      7.772480      2.426596
  C      -4.387739      8.735041      2.551323
  C      -5.568881      8.455977      3.244980
  C      -5.761929      7.205462      3.823858
  C      -4.751847      6.234104      3.733075
  C      -5.008779      4.895604      4.341236
  O      -6.137769      4.433581      4.459875
  N      -3.890280      4.163978      4.786983
  C      -2.872178      4.747138      5.400397
  C      -3.569654      6.526712      3.035469
  C     -10.360180     -0.992087      6.835805
  C      -9.379932     -1.812329      5.986341
  C      -9.085532     -1.159950      4.659348
  C      -9.971855     -1.290005      3.581420
  C      -9.718223     -0.651916      2.364240
  C      -8.585749      0.141310      2.210675
  C      -7.680094      0.286762      3.274699
  C      -6.467050      1.137260      3.038914
  O      -6.219946      1.603251      1.922323
  N      -5.547497      1.335944      4.052986
  C      -5.819510      1.667931      5.279211
  C      -7.935835     -0.381993      4.482246
  H      -4.578128     -5.035616      7.607408
  H      -3.720945     -3.509650      7.917659
  H      -4.770307     -4.211394      9.174731
  H      -6.792325     -3.809099      7.738217
  H      -5.927710     -2.298607      8.048336
  H      -7.178027     -4.521274      5.464650
  H      -6.939146     -4.108150      3.029592
  H      -5.331491     -2.381601      2.204282
  H      -1.260317     -1.233523      5.098922
  H      -4.257121     -1.473293      6.273325
  H      -1.392405      7.834081     -0.428493
  H      -2.514018      6.542007      0.071111
  H      -3.141641      8.156069     -0.326406
  H      -1.280499      7.514219      2.054312
  H      -1.904549      9.122690      1.656456
  H      -4.248742      9.717031      2.092788
  H      -6.342743      9.220422      3.330540
  H      -6.683397      6.962256      4.353031
  H      -2.863762      5.803833      5.712569
  H      -2.795069      5.763187      2.931397
  H     -11.318983     -0.857935      6.314114
  H      -9.952207      0.008190      7.043872
  H     -10.559900     -1.488438      7.795888
  H      -9.793092     -2.819541      5.816869
  H      -8.438137     -1.945341      6.541240
  H     -10.867247     -1.906828      3.693370
  H     -10.414569     -0.772564      1.532092
  H      -8.375109      0.652461      1.271248
  H      -6.834177      1.854143      5.663756
  H      -7.209081     -0.340357      5.293932
  N      -2.789465      2.180091      3.078860
  H      -2.171287      2.893890      2.685232
  H      -3.753389      2.361093      2.762029
  H      -2.549808      1.258844      2.683923
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.243522341247
  N      -1.219091      0.874828      5.558212
  Mo     -2.919806      2.091346      5.333056
  N      -4.739431      1.808897      6.217033
  C      -4.908690      2.246642      7.593832
  C      -3.734635      1.684527      8.376940
  N      -2.457663      2.024048      7.662439
  C      -1.417463      0.980467      7.934502
  C      -0.424162      0.869040      6.772629
  C      -1.981394      3.384858      8.080458
  C      -1.145970      4.058233      6.986019
  N      -1.885100      3.886007      5.746107
  H       0.301291      1.689970      6.762113
  H       0.138170     -0.074561      6.873407
  H      -0.921585      1.177248      8.899138
  H      -1.946630      0.021313      8.011110
  H      -1.022654      5.126536      7.229336
  H      -0.145230      3.622756      6.894383
  H      -2.877817      4.000158      8.241820
  H      -1.437354      3.312091      9.036304
  H      -5.859629      1.882234      8.015409
  H      -4.927613      3.350361      7.648098
  H      -3.818156      0.590193      8.397562
  H      -3.706543      2.049970      9.415878
  C      -4.705098     -3.932232      8.175175
  C      -5.895893     -3.164019      7.584614
  C      -5.761181     -2.953704      6.097518
  C      -6.510430     -3.694327      5.173475
  C      -6.362236     -3.494368      3.796681
  C      -5.445804     -2.564973      3.318596
  C      -4.671236     -1.826381      4.228606
  C      -3.655563     -0.881644      3.721454
  O      -3.369639     -0.730913      2.537355
  N      -2.990282     -0.095265      4.697659
  C      -1.751678     -0.268484      5.087377
  C      -4.845867     -2.017809      5.606535
  C      -2.474611      7.443606      0.080057
  C      -2.259024      7.914253      1.525812
  C      -3.472650      7.670872      2.387842
  C      -4.480184      8.637570      2.509486
  C      -5.640953      8.383528      3.247696
  C      -5.814205      7.154715      3.875605
  C      -4.807265      6.181337      3.789156
  C      -5.037036      4.867500      4.459481
  O      -6.158974      4.419169      4.660370
  N      -3.896070      4.145189      4.862280
  C      -2.871046      4.735371      5.452604
  C      -3.646230      6.447843      3.045547
  C     -10.381859     -1.072069      6.664057
  C      -9.397186     -1.852402      5.782584
  C      -9.067357     -1.116874      4.508393
  C      -9.938374     -1.162810      3.411281
  C      -9.664926     -0.439085      2.248726
  C      -8.523940      0.353565      2.170749
  C      -7.632061      0.413655      3.254510
  C      -6.412159      1.271790      3.094362
  O      -6.136449      1.800062      2.011773
  N      -5.507794      1.409876      4.131936
  C      -5.780883      1.662565      5.376006
  C      -7.909039     -0.339540      4.407204
  H      -4.609704     -4.927279      7.715769
  H      -3.763625     -3.388926      7.993348
  H      -4.818892     -4.067757      9.260028
  H      -6.833641     -3.700912      7.798155
  H      -5.974594     -2.182351      8.082901
  H      -7.234230     -4.427148      5.537860
  H      -6.975268     -4.065172      3.097812
  H      -5.324134     -2.387716      2.249890
  H      -1.205383     -1.224382      5.037021
  H      -4.256921     -1.420091      6.305415
  H      -1.579399      7.631405     -0.530304
  H      -2.694887      6.366616      0.044771
  H      -3.321039      7.971658     -0.379667
  H      -1.391395      7.390969      1.956138
  H      -2.017166      8.988026      1.531157
  H      -4.354833      9.602839      2.013643
  H      -6.411577      9.151123      3.328842
  H      -6.718885      6.932336      4.442723
  H      -2.855937      5.794335      5.758487
  H      -2.873654      5.681987      2.948648
  H     -11.325684     -0.887635      6.130513
  H      -9.961468     -0.096005      6.949358
  H     -10.614176     -1.626086      7.584129
  H      -9.828361     -2.836151      5.535780
  H      -8.470141     -2.043771      6.345547
  H     -10.839602     -1.778332      3.466155
  H     -10.350613     -0.492676      1.400150
  H      -8.295541      0.931347      1.274610
  H      -6.792069      1.834605      5.778781
  H      -7.199237     -0.362114      5.234795
  N      -2.791782      2.214146      3.124553
  H      -2.192053      2.950262      2.741178
  H      -3.762694      2.387740      2.825327
  H      -2.537261      1.311313      2.696751
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.244236570124
  N      -1.169154      0.878605      5.555612
  Mo     -2.886131      2.072990      5.366815
  N      -4.688441      1.753450      6.278269
  C      -4.846635      2.177020      7.660338
  C      -3.649624      1.633214      8.420410
  N      -2.389982      1.998015      7.685830
  C      -1.329188      0.967799      7.934677
  C      -0.353921      0.874788      6.756096
  C      -1.931083      3.363796      8.104439
  C      -1.122067      4.056837      7.002067
  N      -1.875172      3.880578      5.770988
  H       0.361223      1.705008      6.736791
  H       0.221898     -0.062042      6.841346
  H      -0.819692      1.167839      8.891403
  H      -1.843179      0.000988      8.016361
  H      -1.010769      5.125558      7.249895
  H      -0.116469      3.635589      6.895153
  H      -2.835157      3.962979      8.283723
  H      -1.371156      3.294661      9.051396
  H      -5.782170      1.787259      8.093116
  H      -4.889072      3.279720      7.722715
  H      -3.712380      0.537780      8.438901
  H      -3.609362      1.995386      9.459791
  C      -4.761316     -3.846964      8.203661
  C      -5.942203     -3.107913      7.558563
  C      -5.762808     -2.923774      6.072674
  C      -6.489240     -3.676615      5.139972
  C      -6.309352     -3.492852      3.764690
  C      -5.382355     -2.568910      3.297292
  C      -4.626089     -1.822739      4.216196
  C      -3.596431     -0.886367      3.720744
  O      -3.296931     -0.737960      2.539607
  N      -2.936700     -0.107427      4.705403
  C      -1.688776     -0.264901      5.073940
  C      -4.832506     -1.997204      5.591777
  C      -2.600316      7.329445      0.060947
  C      -2.374088      7.836727      1.492206
  C      -3.573129      7.595596      2.374829
  C      -4.596930      8.546872      2.481396
  C      -5.744390      8.293037      3.240015
  C      -5.888482      7.079499      3.904416
  C      -4.865323      6.122076      3.832679
  C      -5.062107      4.824845      4.543399
  O      -6.172379      4.372581      4.794588
  N      -3.901852      4.116117      4.917411
  C      -2.877045      4.717793      5.492763
  C      -3.717451      6.388605      3.068427
  C     -10.464384     -0.954388      6.581469
  C      -9.480899     -1.764475      5.725412
  C      -9.094688     -1.034574      4.463179
  C      -9.936189     -1.053007      3.342512
  C      -9.612112     -0.331271      2.191675
  C      -8.448698      0.431044      2.149737
  C      -7.585539      0.461321      3.256667
  C      -6.340507      1.285829      3.133361
  O      -6.021717      1.812052      2.059943
  N      -5.453848      1.395198      4.189643
  C      -5.733535      1.621024      5.438905
  C      -7.914078     -0.288313      4.397560
  H      -4.636925     -4.849838      7.769496
  H      -3.821597     -3.294964      8.040786
  H      -4.908463     -3.961293      9.286946
  H      -6.879058     -3.653639      7.751604
  H      -6.051641     -2.118015      8.034132
  H      -7.222291     -4.404190      5.496011
  H      -6.906780     -4.071720      3.058901
  H      -5.237420     -2.402786      2.229875
  H      -1.126039     -1.209392      4.995258
  H      -4.260137     -1.390559      6.296402
  H      -1.715847      7.514624     -0.565154
  H      -2.805784      6.249213      0.053591
  H      -3.459849      7.834774     -0.399899
  H      -1.493374      7.336946      1.923902
  H      -2.148449      8.913689      1.468829
  H      -4.494654      9.500097      1.957433
  H      -6.527759      9.049117      3.308340
  H      -6.782346      6.857539      4.488542
  H      -2.867026      5.778030      5.794637
  H      -2.931972      5.634550      2.984824
  H     -11.386425     -0.740022      6.022405
  H     -10.022001      0.007737      6.879548
  H     -10.739825     -1.502063      7.494334
  H      -9.937147     -2.732768      5.464256
  H      -8.576824     -1.987288      6.312540
  H     -10.854303     -1.644888      3.370590
  H     -10.275003     -0.362318      1.324912
  H      -8.180088      1.006980      1.263930
  H      -6.744819      1.780674      5.844919
  H      -7.230178     -0.332944      5.245217
  N      -2.759706      2.226015      3.157742
  H      -2.176276      2.980767      2.786386
  H      -3.734824      2.380936      2.858308
  H      -2.481285      1.338109      2.715281
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.244829248042
  N      -1.117726      0.875512      5.555023
  Mo     -2.850269      2.045936      5.406610
  N      -4.632869      1.689061      6.346337
  C      -4.783086      2.099543      7.731822
  C      -3.561887      1.577986      8.467253
  N      -2.321214      1.965360      7.712955
  C      -1.239409      0.949759      7.935600
  C      -0.282697      0.873384      6.740755
  C      -1.879178      3.336503      8.131965
  C      -1.098211      4.048262      7.021931
  N      -1.865170      3.866204      5.800805
  H       0.422023      1.713023      6.712553
  H       0.306511     -0.056244      6.813533
  H      -0.712971      1.153127      8.882004
  H      -1.735718     -0.025625      8.023463
  H      -0.998991      5.117350      7.275167
  H      -0.087095      3.643009      6.897927
  H      -2.790152      3.919177      8.329081
  H      -1.304432      3.271312      9.069785
  H      -5.701427      1.684350      8.175858
  H      -4.852501      3.201109      7.802583
  H      -3.603448      0.481959      8.483717
  H      -3.511374      1.939302      9.506186
  C      -4.829924     -3.728968      8.241323
  C      -6.001400     -3.016680      7.551705
  C      -5.788449     -2.862203      6.066938
  C      -6.508566     -3.617506      5.131430
  C      -6.304371     -3.453856      3.756698
  C      -5.356137     -2.550074      3.292289
  C      -4.602068     -1.808027      4.215827
  C      -3.547525     -0.898719      3.729184
  O      -3.240589     -0.754470      2.548877
  N      -2.882886     -0.127724      4.718110
  C      -1.624278     -0.267341      5.061092
  C      -4.834235     -1.959803      5.589352
  C      -2.760098      7.194305      0.034721
  C      -2.517156      7.747692      1.445955
  C      -3.693700      7.509026      2.357749
  C      -4.736826      8.440846      2.451788
  C      -5.864420      8.187633      3.238794
  C      -5.971020      6.993591      3.945015
  C      -4.928656      6.055175      3.884290
  C      -5.088543      4.777564      4.635589
  O      -6.183979      4.330197      4.954334
  N      -3.910469      4.079297      4.978713
  C      -2.884215      4.691218      5.537901
  C      -3.800120      6.322237      3.092111
  C     -10.485590     -0.874914      6.487807
  C      -9.529561     -1.702488      5.616624
  C      -9.097325     -0.951078      4.381669
  C      -9.919837     -0.901749      3.247774
  C      -9.545556     -0.161854      2.122850
  C      -8.350343      0.550826      2.120409
  C      -7.506931      0.512916      3.241534
  C      -6.225060      1.280498      3.166742
  O      -5.861093      1.829460      2.117011
  N      -5.375449      1.358678      4.251919
  C      -5.675718      1.567073      5.501690
  C      -7.886945     -0.251323      4.355269
  H      -4.687915     -4.739184      7.832748
  H      -3.890980     -3.173541      8.089573
  H      -5.003174     -3.818805      9.322876
  H      -6.936797     -3.566756      7.732406
  H      -6.131833     -2.018516      8.002090
  H      -7.258027     -4.329877      5.484134
  H      -6.898754     -4.032540      3.048461
  H      -5.192589     -2.398372      2.225324
  H      -1.044955     -1.198907      4.955498
  H      -4.263049     -1.352853      6.293620
  H      -1.891734      7.377212     -0.613094
  H      -2.944711      6.110804      0.063157
  H      -3.638069      7.669640     -0.425227
  H      -1.618416      7.277747      1.875589
  H      -2.314571      8.827912      1.385949
  H      -4.665076      9.378469      1.895210
  H      -6.663267      8.928804      3.296514
  H      -6.849395      6.771156      4.551416
  H      -2.881873      5.752158      5.837179
  H      -3.000433      5.582074      3.017896
  H     -11.390903     -0.602847      5.927040
  H     -10.004877      0.057978      6.817153
  H     -10.794049     -1.437361      7.381746
  H     -10.024209     -2.641740      5.322460
  H      -8.642644     -1.980907      6.205272
  H     -10.862208     -1.455450      3.244270
  H     -10.193534     -0.140570      1.245753
  H      -8.042711      1.138301      1.255872
  H      -6.691070      1.712792      5.898669
  H      -7.218431     -0.347122      5.210990
  N      -2.711501      2.225014      3.196623
  H      -2.142828      2.996879      2.840016
  H      -3.689307      2.357830      2.887184
  H      -2.403966      1.350693      2.750242
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.245400905222
  N      -1.087569      0.867517      5.550189
  Mo     -2.828227      2.024883      5.440349
  N      -4.588525      1.644818      6.417684
  C      -4.715996      2.042328      7.808818
  C      -3.472220      1.534181      8.514201
  N      -2.252551      1.939723      7.735175
  C      -1.154451      0.936528      7.932204
  C      -0.225175      0.870293      6.715733
  C      -1.819599      3.315395      8.148894
  C      -1.067412      4.038627      7.026331
  N      -1.853531      3.852502      5.817835
  H       0.470719      1.716957      6.671587
  H       0.374850     -0.053236      6.774023
  H      -0.606844      1.146461      8.865239
  H      -1.636976     -0.044476      8.032342
  H      -0.973077      5.107789      7.281152
  H      -0.054636      3.643041      6.883673
  H      -2.733294      3.886451      8.366406
  H      -1.226232      3.254528      9.075429
  H      -5.617795      1.608837      8.269112
  H      -4.802375      3.142062      7.888904
  H      -3.499314      0.437675      8.527922
  H      -3.404137      1.893603      9.552771
  C      -4.886130     -3.637900      8.296397
  C      -6.049954     -2.955023      7.565361
  C      -5.808179     -2.830779      6.081961
  C      -6.517220     -3.598255      5.147620
  C      -6.293598     -3.456216      3.773478
  C      -5.336389     -2.562042      3.308243
  C      -4.591175     -1.810894      4.231642
  C      -3.527559     -0.911491      3.746231
  O      -3.210162     -0.780419      2.566911
  N      -2.856982     -0.146360      4.736064
  C      -1.589898     -0.274496      5.053185
  C      -4.841436     -1.942501      5.603874
  C      -2.882783      7.074339      0.014399
  C      -2.635149      7.673186      1.406123
  C      -3.794943      7.435274      2.338597
  C      -4.858378      8.345467      2.417244
  C      -5.970119      8.090982      3.225346
  C      -6.041798      6.916882      3.968614
  C      -4.979561      5.999786      3.922077
  C      -5.105385      4.741255      4.709342
  O      -6.186711      4.292310      5.072577
  N      -3.913846      4.053468      5.029447
  C      -2.882448      4.671691      5.570230
  C      -3.866840      6.268740      3.108622
  C     -10.504514     -0.860728      6.376520
  C      -9.553376     -1.667529      5.480572
  C      -9.092013     -0.870111      4.285735
  C      -9.893543     -0.758807      3.141316
  C      -9.487516      0.021726      2.054818
  C      -8.281407      0.714114      2.101765
  C      -7.460391      0.615897      3.235483
  C      -6.166453      1.362345      3.223756
  O      -5.751943      1.927739      2.199412
  N      -5.339631      1.377715      4.325809
  C      -5.640385      1.550456      5.581412
  C      -7.872000     -0.188250      4.308752
  H      -4.725962     -4.655982      7.915008
  H      -3.949215     -3.077300      8.151425
  H      -5.081826     -3.702929      9.376012
  H      -6.983097     -3.511561      7.737621
  H      -6.202045     -1.948320      7.989623
  H      -7.273623     -4.303137      5.500415
  H      -6.879917     -4.044008      3.065943
  H      -5.159613     -2.425095      2.241520
  H      -1.000946     -1.197189      4.925191
  H      -4.277311     -1.326509      6.305748
  H      -2.026310      7.256180     -0.649340
  H      -3.044215      5.988367      0.076955
  H      -3.776215      7.517627     -0.448708
  H      -1.721358      7.234844      1.838145
  H      -2.457134      8.755451      1.312593
  H      -4.814718      9.267234      1.831938
  H      -6.784914      8.815424      3.270552
  H      -6.907706      6.693074      4.591768
  H      -2.878584      5.734441      5.863103
  H      -3.052465      5.544086      3.045117
  H     -11.397742     -0.547061      5.818203
  H     -10.011115      0.048079      6.750928
  H     -10.833671     -1.455909      7.241188
  H     -10.061270     -2.583703      5.140263
  H      -8.678493     -1.987277      6.066088
  H     -10.844020     -1.296815      3.098550
  H     -10.119848      0.090831      1.168920
  H      -7.949143      1.332375      1.268249
  H      -6.653224      1.694099      5.984770
  H      -7.219760     -0.331545      5.169658
  N      -2.700011      2.221417      3.227869
  H      -2.144718      3.006298      2.878303
  H      -3.680714      2.337104      2.915853
  H      -2.373095      1.358277      2.774229
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.245864919274
  N      -1.072923      0.872420      5.556246
  Mo     -2.817516      2.021003      5.465194
  N      -4.561214      1.629836      6.476335
  C      -4.670261      2.030536      7.868182
  C      -3.409301      1.538136      8.554385
  N      -2.205786      1.949984      7.754789
  C      -1.095713      0.958308      7.939070
  C      -0.189544      0.888857      6.705277
  C      -1.777385      3.331055      8.156284
  C      -1.046361      4.052739      7.020028
  N      -1.846410      3.856202      5.822630
  H       0.499269      1.740143      6.643160
  H       0.418630     -0.029375      6.759211
  H      -0.530694      1.182377      8.858366
  H      -1.566069     -0.026331      8.058277
  H      -0.954092      5.123402      7.268901
  H      -0.033091      3.662504      6.865803
  H      -2.692026      3.896199      8.384685
  H      -1.170972      3.279080      9.074919
  H      -5.558453      1.587228      8.346072
  H      -4.770520      3.129089      7.946135
  H      -3.426924      0.441272      8.574281
  H      -3.328734      1.904319      9.589933
  C      -4.932542     -3.653732      8.292843
  C      -6.084807     -2.968815      7.546708
  C      -5.822620     -2.836693      6.066683
  C      -6.531650     -3.588070      5.119372
  C      -6.289091     -3.442610      3.748969
  C      -5.315692     -2.557226      3.299572
  C      -4.575052     -1.817332      4.235296
  C      -3.500992     -0.923034      3.761388
  O      -3.174985     -0.794542      2.583879
  N      -2.838574     -0.155371      4.754712
  C      -1.568280     -0.271673      5.059403
  C      -4.839426     -1.957460      5.604575
  C      -2.896776      7.014202      0.013480
  C      -2.682195      7.648844      1.395181
  C      -3.846257      7.398882      2.318831
  C      -4.934648      8.281671      2.366652
  C      -6.047509      8.015047      3.169240
  C      -6.095711      6.856031      3.937295
  C      -5.009335      5.965745      3.919833
  C      -5.111207      4.723089      4.732784
  O      -6.183760      4.264088      5.111565
  N      -3.912862      4.048875      5.051798
  C      -2.878650      4.672809      5.579129
  C      -3.896373      6.246744      3.111368
  C     -10.525562     -0.857147      6.341504
  C      -9.592611     -1.655460      5.419082
  C      -9.110668     -0.830751      4.252286
  C      -9.903440     -0.669444      3.107297
  C      -9.477717      0.135767      2.046950
  C      -8.259154      0.803474      2.119664
  C      -7.447273      0.657606      3.256423
  C      -6.144332      1.383289      3.284492
  O      -5.702972      1.969429      2.280682
  N      -5.335018      1.366486      4.394778
  C      -5.624077      1.541271      5.652037
  C      -7.878348     -0.171133      4.303092
  H      -4.768700     -4.670895      7.910244
  H      -3.993003     -3.094859      8.163907
  H      -5.144717     -3.721135      9.369157
  H      -7.019106     -3.528122      7.702404
  H      -6.246006     -1.964275      7.973115
  H      -7.298301     -4.288388      5.459315
  H      -6.871514     -4.022131      3.031511
  H      -5.122228     -2.418286      2.235742
  H      -0.970337     -1.187026      4.921502
  H      -4.273402     -1.353877      6.315466
  H      -2.036959      7.204742     -0.643931
  H      -3.030738      5.925562      0.098012
  H      -3.795637      7.423575     -0.470468
  H      -1.762360      7.244028      1.847091
  H      -2.532058      8.733591      1.281333
  H      -4.909408      9.191654      1.762208
  H      -6.881578      8.718299      3.191266
  H      -6.961160      6.622956      4.557646
  H      -2.872108      5.738544      5.861009
  H      -3.063278      5.541852      3.070054
  H     -11.411361     -0.504347      5.793796
  H     -10.011809      0.027568      6.745674
  H     -10.868187     -1.473039      7.185349
  H     -10.121047     -2.547885      5.048138
  H      -8.725638     -2.014033      5.994001
  H     -10.863020     -1.188786      3.043118
  H     -10.104273      0.242681      1.159932
  H      -7.911830      1.440278      1.306369
  H      -6.633145      1.685183      6.064813
  H      -7.232879     -0.348454      5.163526
  N      -2.701102      2.218097      3.249442
  H      -2.155760      3.011737      2.903548
  H      -3.683814      2.320596      2.929499
  H      -2.355467      1.361684      2.797815
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.246233680918
  N      -1.049164      0.879822      5.566177
  Mo     -2.803924      2.008722      5.492752
  N      -4.531657      1.593843      6.526354
  C      -4.633041      1.988169      7.920675
  C      -3.355680      1.514521      8.590289
  N      -2.168639      1.945990      7.775985
  C      -1.040063      0.973345      7.948838
  C      -0.150367      0.912704      6.701963
  C      -1.758404      3.334695      8.171834
  C      -1.047045      4.064889      7.029108
  N      -1.853948      3.855926      5.838799
  H       0.524619      1.773951      6.628712
  H       0.472203      0.003879      6.749727
  H      -0.465434      1.211785      8.858549
  H      -1.492413     -0.018093      8.080455
  H      -0.967257      5.136870      7.276072
  H      -0.029840      3.688759      6.867459
  H      -2.680075      3.885813      8.406377
  H      -1.144352      3.293596      9.086091
  H      -5.507474      1.526848      8.407735
  H      -4.752043      3.084179      8.003739
  H      -3.356819      0.417402      8.609545
  H      -3.267788      1.880924      9.625263
  C      -4.976016     -3.644968      8.285462
  C      -6.118339     -2.958694      7.525578
  C      -5.838373     -2.822067      6.048809
  C      -6.553596     -3.553171      5.090184
  C      -6.292006     -3.407962      3.723468
  C      -5.295289     -2.541138      3.289027
  C      -4.551907     -1.817730      4.235535
  C      -3.456713     -0.940371      3.774717
  O      -3.111474     -0.822473      2.601456
  N      -2.804859     -0.172547      4.772860
  C      -1.529291     -0.268998      5.064433
  C      -4.833376     -1.959349      5.601361
  C      -2.963743      6.913360      0.000325
  C      -2.760303      7.580405      1.368481
  C      -3.920335      7.329596      2.297457
  C      -5.022907      8.195273      2.329003
  C      -6.130552      7.926738      3.138655
  C      -6.158269      6.783524      3.930400
  C      -5.057839      5.910424      3.928635
  C      -5.135550      4.686150      4.770513
  O      -6.196805      4.235349      5.189923
  N      -3.927579      4.027248      5.082341
  C      -2.895222      4.662559      5.597088
  C      -3.951054      6.192727      3.112345
  C     -10.514388     -0.809171      6.305730
  C      -9.612664     -1.606914      5.352891
  C      -9.104934     -0.760772      4.213341
  C      -9.891651     -0.542156      3.073545
  C      -9.444050      0.283392      2.038633
  C      -8.207417      0.914073      2.130944
  C      -7.401927      0.712049      3.264150
  C      -6.083194      1.401312      3.322489
  O      -5.608456      1.989916      2.333193
  N      -5.296246      1.351174      4.445549
  C      -5.593761      1.516346      5.702016
  C      -7.855612     -0.135487      4.286446
  H      -4.808082     -4.662169      7.903760
  H      -4.034567     -3.086496      8.169071
  H      -5.201753     -3.713487      9.358969
  H      -7.053967     -3.519942      7.668148
  H      -6.286820     -1.955220      7.952672
  H      -7.337654     -4.239672      5.418448
  H      -6.876487     -3.974299      2.997102
  H      -5.083998     -2.404505      2.228338
  H      -0.917171     -1.173146      4.915386
  H      -4.260638     -1.371523      6.320725
  H      -2.106845      7.105055     -0.660962
  H      -3.079406      5.824500      0.107609
  H      -3.869092      7.297112     -0.491804
  H      -1.833774      7.200997      1.828221
  H      -2.628538      8.664942      1.232756
  H      -5.013395      9.093154      1.706389
  H      -6.975771      8.616631      3.148233
  H      -7.017726      6.549956      4.558949
  H      -2.894643      5.730526      5.871040
  H      -3.106459      5.501186      3.084443
  H     -11.389228     -0.407301      5.774148
  H      -9.968708      0.042530      6.738338
  H     -10.875566     -1.441421      7.129061
  H     -10.173249     -2.466664      4.953115
  H      -8.757348     -2.015611      5.912265
  H     -10.864907     -1.032667      2.993638
  H     -10.067392      0.434633      1.155385
  H      -7.842156      1.565406      1.336913
  H      -6.605250      1.657783      6.111256
  H      -7.215660     -0.352128      5.142648
  N      -2.682297      2.216889      3.278594
  H      -2.149933      3.024266      2.944071
  H      -3.664320      2.301982      2.945740
  H      -2.311082      1.371450      2.826461
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.246567190872
  N      -1.043754      0.892916      5.585710
  Mo     -2.803197      2.010096      5.517636
  N      -4.521781      1.580812      6.562996
  C      -4.618746      1.969226      7.959322
  C      -3.332102      1.505487      8.619275
  N      -2.154722      1.952425      7.799656
  C      -1.011388      0.996018      7.966810
  C      -0.133585      0.941269      6.710427
  C      -1.761705      3.346806      8.193590
  C      -1.059232      4.083213      7.050017
  N      -1.867035      3.864215      5.862493
  H       0.528698      1.811354      6.627425
  H       0.502582      0.041587      6.754000
  H      -0.429937      1.248735      8.868335
  H      -1.448453     -0.000538      8.111100
  H      -0.990619      5.156276      7.295319
  H      -0.038080      3.718764      6.887569
  H      -2.689969      3.887065      8.427387
  H      -1.147558      3.314171      9.108282
  H      -5.484761      1.495893      8.450317
  H      -4.748964      3.063191      8.047914
  H      -3.322611      0.408438      8.634874
  H      -3.242390      1.869319      9.655061
  C      -4.993772     -3.684408      8.256633
  C      -6.133219     -2.996713      7.493429
  C      -5.840718     -2.839010      6.020935
  C      -6.554953     -3.551265      5.047089
  C      -6.282062     -3.390644      3.684599
  C      -5.274607     -2.526991      3.269240
  C      -4.533055     -1.820835      4.230543
  C      -3.424668     -0.949290      3.787546
  O      -3.050548     -0.845940      2.621370
  N      -2.788569     -0.180938      4.793369
  C      -1.509401     -0.259977      5.080472
  C      -4.826749     -1.976918      5.592099
  C      -2.986258      6.823191     -0.023410
  C      -2.794732      7.519667      1.331706
  C      -3.955869      7.276049      2.261643
  C      -5.066006      8.132150      2.273536
  C      -6.174220      7.868197      3.084140
  C      -6.193989      6.740502      3.897677
  C      -5.085359      5.878158      3.916965
  C      -5.152092      4.672608      4.786640
  O      -6.210700      4.221891      5.214029
  N      -3.941023      4.025942      5.106462
  C      -2.910560      4.667020      5.616194
  C      -3.979405      6.154482      3.097718
  C     -10.480429     -0.808310      6.315417
  C      -9.618090     -1.583833      5.310198
  C      -9.108338     -0.701373      4.199923
  C      -9.905629     -0.420662      3.081352
  C      -9.455287      0.435092      2.072755
  C      -8.204004      1.034937      2.170033
  C      -7.388903      0.772146      3.283211
  C      -6.055720      1.426271      3.353557
  O      -5.570329      2.029770      2.376457
  N      -5.278455      1.344863      4.481376
  C      -5.581238      1.509324      5.737013
  C      -7.846201     -0.103604      4.280590
  H      -4.815493     -4.695966      7.864223
  H      -4.055092     -3.117939      8.157162
  H      -5.230377     -3.767336      9.326831
  H      -7.064967     -3.568850      7.619324
  H      -6.315402     -2.000316      7.931882
  H      -7.347827     -4.234482      5.360426
  H      -6.865232     -3.942782      2.946243
  H      -5.052537     -2.379792      2.212393
  H      -0.884853     -1.155414      4.930346
  H      -4.252807     -1.403749      6.323047
  H      -2.128948      7.011280     -0.685291
  H      -3.090788      5.735567      0.105062
  H      -3.893648      7.187496     -0.525840
  H      -1.866122      7.159239      1.801939
  H      -2.673593      8.602435      1.174962
  H      -5.063060      9.017848      1.633709
  H      -7.026067      8.549758      3.077839
  H      -7.052251      6.511553      4.529469
  H      -2.913139      5.736178      5.885400
  H      -3.128641      5.470400      3.084660
  H     -11.354378     -0.360325      5.820791
  H      -9.904174      0.008082      6.775660
  H     -10.842432     -1.468612      7.115935
  H     -10.207962     -2.410244      4.883249
  H      -8.763553     -2.038913      5.834045
  H     -10.890366     -0.886781      2.997449
  H     -10.088354      0.634094      1.206099
  H      -7.835250      1.707974      1.395622
  H      -6.595472      1.652562      6.140751
  H      -7.197087     -0.363578      5.117597
  N      -2.668671      2.224701      3.307975
  H      -2.140758      3.040461      2.986529
  H      -3.647047      2.300157      2.955668
  H      -2.277370      1.385933      2.859435
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.246848189608
  N      -1.030280      0.904100      5.599637
  Mo     -2.796141      2.005380      5.541629
  N      -4.501611      1.555676      6.602438
  C      -4.594102      1.937636      8.000756
  C      -3.294412      1.489675      8.647315
  N      -2.130266      1.956504      7.820101
  C      -0.968158      1.020014      7.978448
  C      -0.106018      0.971780      6.710201
  C      -1.758219      3.356482      8.213233
  C      -1.068364      4.100602      7.067665
  N      -1.878352      3.869136      5.884239
  H       0.540984      1.852052      6.615232
  H       0.545482      0.082807      6.747544
  H      -0.379244      1.290062      8.869746
  H      -1.385652      0.017439      8.137399
  H      -1.014234      5.174971      7.311037
  H      -0.042355      3.750654      6.903100
  H      -2.694180      3.883475      8.446672
  H      -1.143016      3.333861      9.127510
  H      -5.447727      1.447884      8.497063
  H      -4.740089      3.028784      8.095151
  H      -3.269531      0.392970      8.658082
  H      -3.200857      1.849658      9.684169
  C      -5.030675     -3.689127      8.236062
  C      -6.159898     -3.000878      7.458663
  C      -5.846807     -2.834865      5.991475
  C      -6.559838     -3.531099      5.005181
  C      -6.271175     -3.363808      3.646910
  C      -5.247560     -2.511079      3.249276
  C      -4.506239     -1.821991      4.223070
  C      -3.375321     -0.969258      3.797679
  O      -2.980407     -0.875920      2.637007
  N      -2.759432     -0.197734      4.809967
  C      -1.476545     -0.253571      5.089815
  C      -4.817661     -1.982084      5.579986
  C      -3.025123      6.750786     -0.043848
  C      -2.838166      7.463450      1.303403
  C      -3.997703      7.222634      2.236517
  C      -5.115249      8.068752      2.236065
  C      -6.222761      7.804399      3.048062
  C      -6.232476      6.687664      3.876411
  C      -5.115390      5.836932      3.909937
  C      -5.168493      4.646045      4.801218
  O      -6.222972      4.192593      5.236914
  N      -3.952833      4.016963      5.131304
  C      -2.925540      4.666229      5.634462
  C      -4.011295      6.112366      3.087856
  C     -10.474125     -0.787229      6.310081
  C      -9.645014     -1.552789      5.270103
  C      -9.117627     -0.649025      4.185466
  C      -9.912519     -0.314506      3.079902
  C      -9.446633      0.560386      2.095423
  C      -8.180157      1.125512      2.203723
  C      -7.367841      0.808981      3.304301
  C      -6.019447      1.427017      3.389104
  O      -5.508438      2.015267      2.414852
  N      -5.251518      1.313252      4.520539
  C      -5.559112      1.480802      5.775493
  C      -7.841124     -0.084746      4.278813
  H      -4.843417     -4.698323      7.842087
  H      -4.092385     -3.119312      8.154438
  H      -5.283811     -3.778210      9.301833
  H      -7.090814     -3.577900      7.567499
  H      -6.353566     -2.008178      7.900194
  H      -7.365542     -4.205072      5.305576
  H      -6.854014     -3.902288      2.898297
  H      -5.008848     -2.361788      2.196281
  H      -0.836108     -1.136516      4.934292
  H      -4.243623     -1.421418      6.320657
  H      -2.169270      6.937651     -0.707689
  H      -3.122475      5.664278      0.095884
  H      -3.934722      7.103972     -0.549322
  H      -1.907018      7.115299      1.777090
  H      -2.724597      8.545090      1.134648
  H      -5.119920      8.945918      1.584621
  H      -7.081603      8.477022      3.030952
  H      -7.088997      6.459011      4.510905
  H      -2.931890      5.737015      5.896911
  H      -3.153813      5.436644      3.084931
  H     -11.337965     -0.295315      5.840271
  H      -9.868435     -0.006747      6.794375
  H     -10.850061     -1.464341      7.090258
  H     -10.263761     -2.345394      4.820284
  H      -8.800495     -2.051368      5.769702
  H     -10.909225     -0.753023      2.987471
  H     -10.079286      0.801315      1.239410
  H      -7.798390      1.812113      1.447938
  H      -6.575511      1.624417      6.174039
  H      -7.192521     -0.382268      5.103749
  N      -2.660178      2.229755      3.338280
  H      -2.136917      3.053711      3.030070
  H      -3.636731      2.301859      2.974079
  H      -2.252818      1.399399      2.889038
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.247139912565
  N      -1.019177      0.914785      5.617461
  Mo     -2.793608      1.997717      5.553406
  N      -4.494985      1.534354      6.613749
  C      -4.591253      1.907060      8.014021
  C      -3.285840      1.471672      8.657559
  N      -2.128629      1.959266      7.833118
  C      -0.949841      1.043195      7.993795
  C      -0.091365      1.002519      6.723049
  C      -1.782791      3.365482      8.225480
  C      -1.098824      4.118141      7.081245
  N      -1.901447      3.871586      5.895330
  H       0.540475      1.893182      6.620618
  H       0.575282      0.125010      6.761231
  H      -0.362915      1.328952      8.881465
  H      -1.349800      0.034736      8.160929
  H      -1.063327      5.193944      7.321987
  H      -0.066220      3.784709      6.922437
  H      -2.728535      3.878074      8.451373
  H      -1.172860      3.354848      9.143482
  H      -5.438790      1.404595      8.507274
  H      -4.748817      2.996094      8.114417
  H      -3.245907      0.375481      8.660976
  H      -3.196333      1.825752      9.696710
  C      -5.038732     -3.716370      8.217962
  C      -6.160649     -3.021238      7.435642
  C      -5.835535     -2.845642      5.972492
  C      -6.548835     -3.527649      4.976500
  C      -6.252926     -3.349528      3.621092
  C      -5.219261     -2.503170      3.237001
  C      -4.475250     -1.831334      4.220773
  C      -3.327514     -0.993257      3.810824
  O      -2.913617     -0.908667      2.655561
  N      -2.729698     -0.217101      4.828237
  C      -1.445313     -0.250112      5.108592
  C      -4.796306     -1.998855      5.574342
  C      -3.026753      6.704355     -0.057375
  C      -2.852196      7.421820      1.288847
  C      -4.017648      7.180016      2.214316
  C      -5.140049      8.019356      2.199049
  C      -6.252680      7.753591      3.003519
  C      -6.262603      6.641826      3.838861
  C      -5.140927      5.798233      3.887378
  C      -5.192593      4.613031      4.787198
  O      -6.246832      4.159934      5.223501
  N      -3.974330      3.997670      5.132219
  C      -2.954141      4.658548      5.634636
  C      -4.031029      6.075719      3.073821
  C     -10.441630     -0.782142      6.332840
  C      -9.655514     -1.526664      5.245219
  C      -9.130910     -0.593899      4.183099
  C      -9.939967     -0.201974      3.107078
  C      -9.474953      0.700458      2.147046
  C      -8.195214      1.236234      2.251792
  C      -7.369008      0.861366      3.322059
  C      -6.004727      1.447923      3.399015
  O      -5.496444      2.043725      2.429217
  N      -5.229583      1.309986      4.524966
  C      -5.547135      1.463794      5.781244
  C      -7.841704     -0.060200      4.270944
  H      -4.848019     -4.722478      7.818494
  H      -4.099627     -3.146200      8.149882
  H      -5.301762     -3.813792      9.280689
  H      -7.092826     -3.598226      7.531979
  H      -6.357677     -2.032092      7.883319
  H      -7.361425     -4.197409      5.267327
  H      -6.837823     -3.874361      2.864448
  H      -4.974918     -2.345219      2.186599
  H      -0.789860     -1.122170      4.954647
  H      -4.221567     -1.449957      6.323002
  H      -2.167063      6.892885     -0.715542
  H      -3.120549      5.617768      0.084160
  H      -3.934580      7.052950     -0.569890
  H      -1.922851      7.079307      1.770645
  H      -2.741943      8.503383      1.116621
  H      -5.144151      8.892890      1.542598
  H      -7.115364      8.421032      2.974752
  H      -7.123267      6.411448      4.467104
  H      -2.969810      5.731053      5.889318
  H      -3.168314      5.406845      3.084547
  H     -11.303451     -0.251741      5.903327
  H      -9.805714     -0.036401      6.832509
  H     -10.816758     -1.479933      7.095611
  H     -10.303085     -2.286947      4.780725
  H      -8.812255     -2.063002      5.705717
  H     -10.947502     -0.616202      3.018514
  H     -10.119157      0.986853      1.314416
  H      -7.813843      1.943583      1.515458
  H      -6.566342      1.604074      6.172516
  H      -7.182485     -0.402782      5.068865
  N      -2.638757      2.219468      3.356366
  H      -2.122857      3.050552      3.055114
  H      -3.611619      2.277508      2.980840
  H      -2.213249      1.395307      2.913314
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.247447156894
  N      -1.023992      0.921525      5.618247
  Mo     -2.801016      1.993565      5.557981
  N      -4.494304      1.520615      6.626070
  C      -4.590621      1.880550      8.029137
  C      -3.276616      1.455872      8.662316
  N      -2.128797      1.961741      7.836862
  C      -0.934239      1.063924      7.992173
  C      -0.086744      1.027067      6.714085
  C      -1.802579      3.371670      8.229288
  C      -1.126007      4.130491      7.084501
  N      -1.925914      3.873351      5.898777
  H       0.531849      1.925915      6.600231
  H       0.592341      0.159358      6.750362
  H      -0.343300      1.364764      8.871925
  H      -1.316294      0.050416      8.170070
  H      -1.103685      5.207076      7.323678
  H      -0.088896      3.809398      6.927050
  H      -2.754798      3.873668      8.451394
  H      -1.194947      3.369632      9.148606
  H      -5.429672      1.364121      8.521581
  H      -4.760483      2.967031      8.138848
  H      -3.223758      0.360197      8.655471
  H      -3.186126      1.801662      9.704225
  C      -5.064112     -3.710987      8.221791
  C      -6.177586     -3.024304      7.420626
  C      -5.835389     -2.856675      5.960587
  C      -6.541342     -3.541431      4.961628
  C      -6.236015     -3.366612      3.607701
  C      -5.198548     -2.522279      3.229259
  C      -4.460563     -1.849458      4.216495
  C      -3.307434     -1.014977      3.814179
  O      -2.865714     -0.959881      2.666666
  N      -2.719898     -0.235429      4.833507
  C      -1.433406     -0.247409      5.107928
  C      -4.790812     -2.013845      5.568325
  C      -2.996793      6.696210     -0.054790
  C      -2.845432      7.412710      1.294780
  C      -4.022791      7.164074      2.202737
  C      -5.153224      7.992029      2.164029
  C      -6.276038      7.719942      2.951848
  C      -6.288685      6.612154      3.792902
  C      -5.159748      5.779784      3.864188
  C      -5.214825      4.598656      4.769163
  O      -6.271276      4.140264      5.194600
  N      -3.997852      3.990933      5.130791
  C      -2.980185      4.656799      5.630535
  C      -4.038847      6.064531      3.068427
  C     -10.392717     -0.808522      6.360958
  C      -9.658190     -1.525969      5.219751
  C      -9.139743     -0.561143      4.182697
  C      -9.961839     -0.113919      3.138260
  C      -9.497174      0.814998      2.203102
  C      -8.205267      1.322679      2.303058
  C      -7.367153      0.892924      3.342609
  C      -5.988675      1.450139      3.412021
  O      -5.477086      2.043243      2.444096
  N      -5.209925      1.295775      4.533698
  C      -5.541878      1.443491      5.789192
  C      -7.839319     -0.054931      4.264712
  H      -4.864313     -4.718061      7.830337
  H      -4.126297     -3.138332      8.165155
  H      -5.341993     -3.804219      9.281079
  H      -7.108952     -3.603276      7.507745
  H      -6.384151     -2.034113      7.860806
  H      -7.354666     -4.211804      5.249261
  H      -6.816850     -3.891402      2.848046
  H      -4.948565     -2.364718      2.179893
  H      -0.764715     -1.108177      4.948743
  H      -4.222283     -1.462834      6.319392
  H      -2.128539      6.889624     -0.699926
  H      -3.087529      5.608912      0.083306
  H      -3.898870      7.041797     -0.580226
  H      -1.921285      7.074676      1.790168
  H      -2.738610      8.495128      1.124259
  H      -5.154702      8.862643      1.503605
  H      -7.144524      8.379060      2.905382
  H      -7.157802      6.375570      4.407089
  H      -2.997719      5.731181      5.876622
  H      -3.168910      5.405557      3.098870
  H     -11.252137     -0.238102      5.980491
  H      -9.722802     -0.101560      6.872356
  H     -10.763988     -1.528736      7.104831
  H     -10.337642     -2.249902      4.743219
  H      -8.815709     -2.100899      5.632388
  H     -10.978510     -0.506319      3.052896
  H     -10.151081      1.143841      1.394239
  H      -7.824444      2.049590      1.586213
  H      -6.565106      1.572331      6.171533
  H      -7.170275     -0.439206      5.035578
  N      -2.637059      2.213840      3.366177
  H      -2.120573      3.046265      3.070267
  H      -3.608417      2.271425      2.987138
  H      -2.205085      1.391976      2.926741
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658579-L7dc/orca E -6150.247722872583
  N      -1.019396      0.933170      5.628249
  Mo     -2.802434      1.989496      5.565950
  N      -4.491982      1.499929      6.633188
  C      -4.592896      1.843305      8.039888
  C      -3.272907      1.429681      8.667690
  N      -2.132458      1.958438      7.847159
  C      -0.922374      1.081389      8.001020
  C      -0.079043      1.054693      6.720139
  C      -1.830494      3.371816      8.244044
  C      -1.159755      4.141971      7.103496
  N      -1.951366      3.876436      5.913990
  H       0.524837      1.962819      6.600835
  H       0.613486      0.197788      6.755532
  H      -0.333212      1.395132      8.877467
  H      -1.285909      0.061882      8.183253
  H      -1.152953      5.218233      7.344512
  H      -0.117741      3.835145      6.950210
  H      -2.790797      3.859876      8.462265
  H      -1.227201      3.377308      9.166200
  H      -5.424803      1.310419      8.527114
  H      -4.777674      2.926068      8.161051
  H      -3.205423      0.334774      8.648611
  H      -3.186547      1.765646      9.713283
  C      -5.083440     -3.713834      8.211622
  C      -6.186450     -3.021446      7.401156
  C      -5.832171     -2.854462      5.943618
  C      -6.538155     -3.530478      4.938732
  C      -6.222737     -3.355434      3.587013
  C      -5.174768     -2.519985      3.216808
  C      -4.436785     -1.856478      4.209952
  C      -3.271325     -1.033389      3.818114
  O      -2.818928     -0.984718      2.674006
  N      -2.696227     -0.249114      4.839421
  C      -1.409034     -0.239004      5.112206
  C      -4.777285     -2.020621      5.559494
  C      -2.978251      6.667024     -0.063082
  C      -2.847911      7.388461      1.286108
  C      -4.034516      7.134950      2.180246
  C      -5.173471      7.949982      2.118094
  C      -6.303698      7.673265      2.893188
  C      -6.316035      6.573330      3.744796
  C      -5.179071      5.754310      3.839732
  C      -5.235506      4.580814      4.754409
  O      -6.293540      4.110704      5.163183
  N      -4.019443      3.981079      5.132401
  C      -3.008871      4.653507      5.636482
  C      -4.050870      6.043279      3.055627
  C     -10.336440     -0.831934      6.394259
  C      -9.663509     -1.515622      5.195605
  C      -9.151730     -0.517199      4.187509
  C      -9.988485     -0.009621      3.183048
  C      -9.524057      0.944624      2.273309
  C      -8.217727      1.416997      2.359642
  C      -7.366241      0.929165      3.362336
  C      -5.973752      1.451462      3.419872
  O      -5.454387      2.031189      2.448499
  N      -5.190949      1.279736      4.537200
  C      -5.535229      1.418162      5.792090
  C      -7.838851     -0.042013      4.258510
  H      -4.884500     -4.721367      7.820490
  H      -4.142323     -3.145724      8.165367
  H      -5.371897     -3.807173      9.268162
  H      -7.121836     -3.595194      7.479993
  H      -6.391814     -2.030465      7.840566
  H      -7.357271     -4.196427      5.220319
  H      -6.803001     -3.873911      2.822561
  H      -4.917111     -2.362707      2.169272
  H      -0.725748     -1.087394      4.948028
  H      -4.207747     -1.477450      6.315480
  H      -2.103165      6.863508     -0.698225
  H      -3.064264      5.579418      0.077200
  H      -3.875755      7.005638     -0.600964
  H      -1.927899      7.057683      1.794087
  H      -2.745824      8.470980      1.112795
  H      -5.175274      8.814173      1.449322
  H      -7.178147      8.322818      2.828939
  H      -7.190954      6.333053      4.349100
  H      -3.032617      5.728859      5.877657
  H      -3.174797      5.393722      3.103274
  H     -11.190978     -0.220082      6.071342
  H      -9.628276     -0.168604      6.912616
  H     -10.702562     -1.575427      7.117057
  H     -10.379695     -2.196774      4.710354
  H      -8.824222     -2.132360      5.550522
  H     -11.015383     -0.375968      3.106707
  H     -10.189022      1.319733      1.493869
  H      -7.836827      2.161871      1.661222
  H      -6.562492      1.534226      6.167276
  H      -7.160742     -0.471620      4.997564
  N      -2.616583      2.214617      3.377044
  H      -2.100370      3.049957      3.088817
  H      -3.585236      2.268807      2.990360
  H      -2.174965      1.396413      2.940091
