93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.333704313422
  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      -2.700597      3.310743      2.358585
  H      -2.967481      1.707760      2.267513
  H      -1.718697      2.276410      3.142869
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.349043622664
  N      -2.749369      1.010114      5.698790
  Mo     -3.904678      2.530254      4.678456
  N      -5.300458      2.751514      6.365388
  C      -4.983180      3.652067      7.466165
  C      -4.021643      2.982802      8.473837
  N      -2.726979      2.706013      7.885717
  C      -2.136200      1.398839      8.036805
  C      -1.691674      0.831070      6.664417
  C      -1.804033      3.814418      7.818656
  C      -1.392261      4.133747      6.357354
  N      -2.528291      4.004144      5.475085
  H      -0.787177      1.351818      6.317511
  H      -1.453733     -0.240184      6.773866
  H      -1.257386      1.418572      8.711078
  H      -2.881828      0.715380      8.462435
  H      -0.987572      5.157924      6.308996
  H      -0.609564      3.437769      6.022554
  H      -2.286875      4.706696      8.240612
  H      -0.889096      3.609829      8.404950
  H      -5.900730      3.943580      8.006187
  H      -4.517655      4.564959      7.070590
  H      -4.481856      2.040139      8.796823
  H      -3.936028      3.641302      9.360957
  C      -4.162158     -4.173514      7.835736
  C      -5.579510     -3.734550      7.431227
  C      -5.651539     -3.411129      5.960811
  C      -5.880870     -4.414966      5.014177
  C      -5.921912     -4.117687      3.653332
  C      -5.707348     -2.815064      3.215326
  C      -5.442482     -1.803846      4.144155
  C      -5.205562     -0.412276      3.660439
  O      -5.743858      0.010038      2.625301
  N      -4.370541      0.397604      4.382141
  C      -3.403785     -0.007607      5.208016
  C      -5.442338     -2.108308      5.511200
  C      -0.681098      8.353968      0.294148
  C      -0.794714      8.405375      1.827153
  C      -2.228292      8.264594      2.272893
  C      -3.067910      9.381017      2.346982
  C      -4.409985      9.244383      2.694862
  C      -4.936551      7.987903      2.979936
  C      -4.106765      6.863272      2.938519
  C      -4.696939      5.510331      3.208202
  O      -5.675490      5.128900      2.551929
  N      -4.135415      4.709266      4.164761
  C      -3.065766      5.047378      4.914860
  C      -2.761002      7.009245      2.577615
  C     -10.695405     -3.574406      6.670862
  C      -9.264266     -3.535001      6.109849
  C      -9.109835     -2.446605      5.076912
  C      -9.518970     -2.659208      3.756180
  C      -9.445459     -1.637551      2.811849
  C      -8.969015     -0.382965      3.177066
  C      -8.524258     -0.161070      4.482288
  C      -7.989648      1.186164      4.849934
  O      -8.472954      2.221396      4.328892
  N      -6.933683      1.191501      5.676420
  C      -6.499124      2.207914      6.402167
  C      -8.600847     -1.192927      5.421398
  H      -3.859013     -5.060691      7.266580
  H      -3.438607     -3.372652      7.634094
  H      -4.124818     -4.415272      8.905600
  H      -6.287874     -4.540838      7.665054
  H      -5.865363     -2.848095      8.014051
  H      -6.050034     -5.438858      5.350472
  H      -6.128529     -4.903920      2.927999
  H      -5.749241     -2.556015      2.159500
  H      -3.125370     -1.059313      5.373006
  H      -5.323782     -1.298006      6.230465
  H       0.365715      8.458327     -0.018025
  H      -1.064554      7.399488     -0.087697
  H      -1.264170      9.162829     -0.162231
  H      -0.192586      7.594652      2.260308
  H      -0.391642      9.362252      2.186250
  H      -2.664623     10.368620      2.120063
  H      -5.054729     10.121422      2.740257
  H      -5.986532      7.862692      3.240531
  H      -2.695583      6.076023      5.034557
  H      -2.127281      6.123226      2.505803
  H     -11.418158     -3.759308      5.866986
  H     -10.947600     -2.615694      7.140873
  H     -10.795192     -4.369106      7.421803
  H      -9.028585     -4.507034      5.653535
  H      -8.557070     -3.361021      6.932418
  H      -9.899938     -3.639485      3.464623
  H      -9.765666     -1.816299      1.785345
  H      -8.905928      0.431209      2.457399
  H      -7.205769      2.592252      7.168650
  H      -8.255985     -1.001070      6.438541
  N      -2.663730      2.394858      2.916603
  H      -2.674764      3.255312      2.357905
  H      -2.958411      1.641522      2.284473
  H      -1.679209      2.212590      3.138054
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.354555501079
  N      -2.717799      1.000219      5.720829
  Mo     -3.859121      2.515060      4.677219
  N      -5.280927      2.758260      6.315143
  C      -4.981929      3.663106      7.426106
  C      -4.047306      3.006097      8.463966
  N      -2.732448      2.717384      7.920274
  C      -2.151060      1.405596      8.075055
  C      -1.680152      0.835883      6.712027
  C      -1.804745      3.821447      7.837636
  C      -1.364467      4.112379      6.378826
  N      -2.485871      3.989230      5.474990
  H      -0.764795      1.354360      6.385796
  H      -1.440868     -0.237494      6.826240
  H      -1.284015      1.414225      8.771045
  H      -2.910722      0.724572      8.485882
  H      -0.945587      5.132706      6.318429
  H      -0.578253      3.405769      6.070395
  H      -2.291405      4.726382      8.234429
  H      -0.898344      3.630398      8.448442
  H      -5.914066      3.960477      7.939265
  H      -4.509012      4.578003      7.040202
  H      -4.512752      2.063447      8.787504
  H      -3.987613      3.673392      9.350669
  C      -4.168666     -4.202473      7.821681
  C      -5.589510     -3.776624      7.411145
  C      -5.670260     -3.442150      5.940697
  C      -5.915720     -4.436052      4.981936
  C      -5.966437     -4.120486      3.620858
  C      -5.734100     -2.813211      3.193135
  C      -5.443163     -1.813866      4.130942
  C      -5.176569     -0.421975      3.643942
  O      -5.680584      0.001546      2.599895
  N      -4.331682      0.384137      4.385393
  C      -3.371063     -0.027161      5.227219
  C      -5.450777     -2.133742      5.499124
  C      -0.649704      8.421319      0.315109
  C      -0.798889      8.472759      1.846574
  C      -2.235450      8.300076      2.279656
  C      -3.104627      9.399094      2.343700
  C      -4.451233      9.229239      2.678809
  C      -4.953018      7.957031      2.957049
  C      -4.095469      6.848471      2.924557
  C      -4.666322      5.479524      3.182413
  O      -5.633730      5.088311      2.525084
  N      -4.089758      4.683205      4.149542
  C      -3.018191      5.037725      4.902142
  C      -2.745269      7.030362      2.583845
  C     -10.655955     -3.570075      6.753833
  C      -9.243333     -3.518051      6.145171
  C      -9.117253     -2.442499      5.092308
  C      -9.558080     -2.670992      3.780496
  C      -9.516123     -1.651470      2.824219
  C      -9.043005     -0.384763      3.169059
  C      -8.560218     -0.148487      4.462338
  C      -8.019722      1.210196      4.807604
  O      -8.554947      2.233936      4.325701
  N      -6.926208      1.211133      5.603170
  C      -6.497689      2.222083      6.334418
  C      -8.601277     -1.179652      5.409624
  H      -3.848527     -5.087020      7.249680
  H      -3.449091     -3.391063      7.624044
  H      -4.125877     -4.449291      8.894300
  H      -6.295463     -4.589809      7.645444
  H      -5.888344     -2.894998      8.000973
  H      -6.096814     -5.464991      5.309517
  H      -6.192977     -4.898861      2.887516
  H      -5.789981     -2.540774      2.137379
  H      -3.107682     -1.080421      5.408506
  H      -5.322279     -1.333055      6.231069
  H       0.403052      8.550233      0.018386
  H      -1.003860      7.455588     -0.077324
  H      -1.243571      9.217148     -0.159539
  H      -0.181692      7.678822      2.297576
  H      -0.419993      9.439939      2.214697
  H      -2.720354     10.399709      2.121465
  H      -5.117790     10.094725      2.718827
  H      -6.006769      7.808248      3.202696
  H      -2.653987      6.069375      5.022874
  H      -2.082098      6.160672      2.527937
  H     -11.406741     -3.774583      5.975046
  H     -10.909716     -2.606363      7.221902
  H     -10.727793     -4.358251      7.520858
  H      -9.003621     -4.497110      5.697887
  H      -8.510930     -3.329722      6.945396
  H      -9.940280     -3.660458      3.506698
  H      -9.860946     -1.843812      1.804362
  H      -9.007464      0.426860      2.440534
  H      -7.202465      2.628919      7.090629
  H      -8.225075     -0.980379      6.417682
  N      -2.613649      2.354993      2.877885
  H      -2.625647      3.212971      2.313198
  H      -2.924994      1.598155      2.255895
  H      -1.627506      2.166213      3.091855
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.357819525770
  N      -2.691054      0.978209      5.758887
  Mo     -3.825586      2.486479      4.701770
  N      -5.254662      2.760060      6.299065
  C      -4.959860      3.666336      7.412298
  C      -4.045255      3.018256      8.468097
  N      -2.720109      2.721109      7.957869
  C      -2.149182      1.406594      8.115276
  C      -1.665141      0.828188      6.762586
  C      -1.792230      3.821697      7.850878
  C      -1.337573      4.086068      6.392069
  N      -2.450943      3.964351      5.479139
  H      -0.744596      1.341664      6.445035
  H      -1.423882     -0.244317      6.885493
  H      -1.290677      1.406719      8.822575
  H      -2.918642      0.732571      8.519777
  H      -0.906745      5.100900      6.317704
  H      -0.552621      3.371090      6.102638
  H      -2.280932      4.735012      8.225823
  H      -0.890884      3.647379      8.474956
  H      -5.897785      3.974545      7.908005
  H      -4.479737      4.578696      7.028778
  H      -4.512656      2.077845      8.796156
  H      -4.001633      3.693105      9.349929
  C      -4.137527     -4.224477      7.867502
  C      -5.555597     -3.783226      7.470356
  C      -5.655970     -3.454472      6.000923
  C      -5.945959     -4.443632      5.048998
  C      -6.025310     -4.126210      3.689311
  C      -5.776687     -2.823874      3.255226
  C      -5.439253     -1.830969      4.184723
  C      -5.156371     -0.447040      3.681917
  O      -5.650985     -0.024483      2.637928
  N      -4.303189      0.357481      4.427338
  C      -3.347221     -0.055933      5.275870
  C      -5.418341     -2.151615      5.551895
  C      -0.692611      8.426234      0.293022
  C      -0.841377      8.482197      1.822363
  C      -2.270842      8.287915      2.267234
  C      -3.158975      9.371971      2.333922
  C      -4.500775      9.178720      2.678594
  C      -4.978832      7.898207      2.960844
  C      -4.102206      6.803953      2.926802
  C      -4.654759      5.426018      3.185995
  O      -5.620684      5.021522      2.541059
  N      -4.057430      4.640105      4.155332
  C      -2.982105      5.012430      4.897575
  C      -2.757561      7.010720      2.580374
  C     -10.556604     -3.615229      6.668195
  C      -9.176463     -3.505341      6.000648
  C      -9.110017     -2.385743      4.989993
  C      -9.594629     -2.565940      3.685555
  C      -9.602719     -1.504779      2.773332
  C      -9.139245     -0.244787      3.155957
  C      -8.611775     -0.055348      4.440147
  C      -8.081716      1.298667      4.829555
  O      -8.648565      2.328175      4.413558
  N      -6.936192      1.269443      5.556045
  C      -6.490490      2.253747      6.306333
  C      -8.600787     -1.128432      5.340565
  H      -3.832470     -5.116709      7.298948
  H      -3.408650     -3.424950      7.654982
  H      -4.080761     -4.464844      8.940640
  H      -6.273011     -4.581525      7.721530
  H      -5.837641     -2.895458      8.059878
  H      -6.143487     -5.467396      5.381786
  H      -6.290524     -4.899257      2.963942
  H      -5.863748     -2.548988      2.202365
  H      -3.098851     -1.109136      5.475025
  H      -5.258819     -1.355874      6.282904
  H       0.356203      8.571747     -0.008838
  H      -1.030917      7.453858     -0.097178
  H      -1.300193      9.208798     -0.186670
  H      -0.207549      7.704052      2.278566
  H      -0.474815      9.455514      2.187615
  H      -2.793631     10.378272      2.107416
  H      -5.180689     10.033079      2.722152
  H      -6.029041      7.732858      3.209588
  H      -2.623573      6.045787      5.012499
  H      -2.075474      6.155915      2.527215
  H     -11.340013     -3.803473      5.917624
  H     -10.811231     -2.679047      7.188955
  H     -10.580771     -4.435809      7.403116
  H      -8.932529     -4.460088      5.505182
  H      -8.410713     -3.339701      6.775284
  H      -9.968499     -3.549575      3.382866
  H      -9.979218     -1.661602      1.759032
  H      -9.146144      0.598086      2.462793
  H      -7.182109      2.689586      7.057253
  H      -8.186221     -0.969506      6.340412
  N      -2.595995      2.294809      2.857418
  H      -2.613107      3.147537      2.287270
  H      -2.932748      1.536206      2.253358
  H      -1.609091      2.097232      3.053892
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.360275902226
  N      -2.658537      0.969223      5.765837
  Mo     -3.777068      2.476093      4.695297
  N      -5.231211      2.757830      6.235354
  C      -4.964299      3.667223      7.353122
  C      -4.079227      3.026232      8.434657
  N      -2.738131      2.724999      7.974197
  C      -2.177349      1.408218      8.133720
  C      -1.659180      0.828064      6.795574
  C      -1.810959      3.823167      7.867056
  C      -1.325181      4.075493      6.417579
  N      -2.418959      3.956707      5.482646
  H      -0.730634      1.340277      6.501980
  H      -1.416188     -0.242884      6.927177
  H      -1.338313      1.398690      8.863714
  H      -2.960274      0.737642      8.516847
  H      -0.885601      5.086771      6.346493
  H      -0.536291      3.357682      6.149242
  H      -2.308680      4.739194      8.222238
  H      -0.922763      3.661176      8.512637
  H      -5.915151      3.977469      7.821672
  H      -4.478522      4.581080      6.979794
  H      -4.551356      2.086648      8.757732
  H      -4.064149      3.705463      9.313616
  C      -4.159915     -4.246280      7.826642
  C      -5.568742     -3.813966      7.396315
  C      -5.637564     -3.472513      5.928963
  C      -5.916121     -4.449540      4.962163
  C      -5.983398     -4.114643      3.607096
  C      -5.727589     -2.808713      3.192208
  C      -5.389114     -1.829501      4.135425
  C      -5.086743     -0.447299      3.639576
  O      -5.548924     -0.018900      2.584950
  N      -4.244717      0.350311      4.410308
  C      -3.304991     -0.067836      5.274326
  C      -5.387296     -2.165745      5.497804
  C      -0.698459      8.482385      0.322854
  C      -0.858696      8.532155      1.848787
  C      -2.284756      8.310234      2.287726
  C      -3.193781      9.375949      2.354887
  C      -4.532424      9.154692      2.692742
  C      -4.986385      7.864399      2.965459
  C      -4.088511      6.787836      2.932043
  C      -4.620214      5.399115      3.178890
  O      -5.575740      4.979802      2.530266
  N      -4.012210      4.619384      4.148820
  C      -2.947275      5.005941      4.898284
  C      -2.747932      7.023267      2.594329
  C     -10.623772     -3.502964      6.802128
  C      -9.243861     -3.457540      6.131959
  C      -9.145157     -2.387135      5.074172
  C      -9.628326     -2.611551      3.776761
  C      -9.613083     -1.588946      2.823115
  C      -9.135865     -0.321594      3.158066
  C      -8.603635     -0.090499      4.432926
  C      -8.060506      1.273564      4.773076
  O      -8.648876      2.291082      4.368540
  N      -6.887274      1.259981      5.461762
  C      -6.471689      2.253316      6.213105
  C      -8.607535     -1.128541      5.372346
  H      -3.830593     -5.131190      7.261150
  H      -3.431902     -3.440918      7.638283
  H      -4.126121     -4.493688      8.898323
  H      -6.289411     -4.615536      7.625453
  H      -5.874097     -2.934062      7.985767
  H      -6.122830     -5.475211      5.280362
  H      -6.248154     -4.877090      2.871480
  H      -5.814959     -2.518958      2.144228
  H      -3.068979     -1.121295      5.483583
  H      -5.236538     -1.381836      6.242616
  H       0.348158      8.648426      0.026890
  H      -1.015559      7.505903     -0.073534
  H      -1.316825      9.253312     -0.160885
  H      -0.211791      7.767882      2.309738
  H      -0.510524      9.509570      2.220470
  H      -2.847518     10.389518      2.134685
  H      -5.227741      9.995563      2.737910
  H      -6.034515      7.678357      3.205639
  H      -2.600682      6.041186      5.022338
  H      -2.046353      6.185072      2.543343
  H     -11.414013     -3.703785      6.062658
  H     -10.856250     -2.539957      7.281754
  H     -10.669963     -4.288842      7.571904
  H      -9.021341     -4.439158      5.682341
  H      -8.472366     -3.282249      6.897629
  H     -10.019758     -3.598632      3.513323
  H      -9.988939     -1.781266      1.815458
  H      -9.133636      0.493675      2.432936
  H      -7.177079      2.709280      6.937465
  H      -8.189156     -0.940726      6.364962
  N      -2.538487      2.275284      2.824052
  H      -2.560631      3.127278      2.254848
  H      -2.888597      1.516295      2.229983
  H      -1.551935      2.074563      3.014459
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.362241867479
  N      -2.638944      0.955877      5.793206
  Mo     -3.752047      2.462811      4.722935
  N      -5.205563      2.767403      6.228870
  C      -4.943251      3.677085      7.345667
  C      -4.071234      3.037344      8.436936
  N      -2.723986      2.730509      8.003331
  C      -2.174914      1.410466      8.161067
  C      -1.648700      0.821085      6.831204
  C      -1.796336      3.824422      7.878520
  C      -1.301085      4.058653      6.429109
  N      -2.389432      3.942359      5.488973
  H      -0.716970      1.328505      6.540860
  H      -1.405051     -0.247651      6.974427
  H      -1.342993      1.392697      8.897972
  H      -2.966181      0.747437      8.538884
  H      -0.849115      5.063749      6.353759
  H      -0.517330      3.332146      6.171589
  H      -2.294622      4.745190      8.218934
  H      -0.911384      3.673375      8.529944
  H      -5.895874      3.995144      7.804921
  H      -4.452014      4.588500      6.974066
  H      -4.547912      2.101121      8.761604
  H      -4.067371      3.721159      9.311771
  C      -4.182604     -4.240613      7.844088
  C      -5.594800     -3.826627      7.412984
  C      -5.664280     -3.474722      5.948846
  C      -5.944817     -4.443869      4.976675
  C      -6.005499     -4.101385      3.624564
  C      -5.737658     -2.796744      3.218573
  C      -5.397419     -1.824198      4.168093
  C      -5.073103     -0.447558      3.673573
  O      -5.513236     -0.017398      2.608547
  N      -4.227332      0.340886      4.447136
  C      -3.290882     -0.080376      5.311178
  C      -5.407885     -2.166716      5.526948
  C      -0.754576      8.461752      0.300126
  C      -0.898238      8.522467      1.825351
  C      -2.316768      8.291247      2.280086
  C      -3.234111      9.347958      2.350686
  C      -4.565866      9.116383      2.702989
  C      -5.004632      7.824487      2.985583
  C      -4.097338      6.757028      2.948954
  C      -4.614018      5.366046      3.206127
  O      -5.574022      4.932512      2.571220
  N      -3.985411      4.595783      4.167197
  C      -2.917906      4.990799      4.904383
  C      -2.764124      7.002479      2.597387
  C     -10.553679     -3.507973      6.749207
  C      -9.186824     -3.448452      6.058247
  C      -9.109426     -2.358673      5.020844
  C      -9.621076     -2.556841      3.731136
  C      -9.633731     -1.514765      2.801350
  C      -9.156854     -0.253666      3.153270
  C      -8.595437     -0.048535      4.418875
  C      -8.063293      1.312980      4.781172
  O      -8.687396      2.332988      4.445775
  N      -6.853422      1.301149      5.406394
  C      -6.453809      2.283755      6.179066
  C      -8.568673     -1.106300      5.333539
  H      -3.837433     -5.115188      7.273914
  H      -3.466330     -3.424425      7.664420
  H      -4.148171     -4.495186      8.912956
  H      -6.303641     -4.639372      7.634884
  H      -5.916214     -2.957178      8.008351
  H      -6.154348     -5.469980      5.287946
  H      -6.269263     -4.858551      2.884520
  H      -5.813459     -2.502290      2.171961
  H      -3.068402     -1.134107      5.530769
  H      -5.256100     -1.390621      6.278650
  H       0.286257      8.634424     -0.008287
  H      -1.067268      7.480520     -0.085427
  H      -1.384129      9.222349     -0.183471
  H      -0.239415      7.769368      2.286449
  H      -0.553795      9.504350      2.186782
  H      -2.900134     10.362641      2.121951
  H      -5.267289      9.950779      2.751586
  H      -6.048217      7.630212      3.235398
  H      -2.573889      6.026514      5.025911
  H      -2.054576      6.172155      2.544959
  H     -11.356085     -3.696574      6.021223
  H     -10.780407     -2.555499      7.250049
  H     -10.585574     -4.307144      7.504272
  H      -8.968590     -4.421032      5.588478
  H      -8.403054     -3.286926      6.812978
  H     -10.014781     -3.538452      3.455643
  H     -10.031848     -1.687472      1.799685
  H      -9.181451      0.577554      2.447662
  H      -7.169766      2.758361      6.879284
  H      -8.126619     -0.940793      6.319157
  N      -2.541694      2.236648      2.811067
  H      -2.572476      3.086263      2.240423
  H      -2.923462      1.478182      2.237712
  H      -1.554109      2.024725      2.978036
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.363814092023
  N      -2.607974      0.944682      5.809628
  Mo     -3.718562      2.448074      4.734989
  N      -5.184610      2.764504      6.214868
  C      -4.933739      3.676460      7.329774
  C      -4.073583      3.039543      8.432733
  N      -2.718727      2.733318      8.024581
  C      -2.175332      1.411411      8.183336
  C      -1.632433      0.817285      6.862262
  C      -1.792837      3.827616      7.891803
  C      -1.283080      4.050154      6.444424
  N      -2.360935      3.931165      5.493099
  H      -0.698849      1.325667      6.579962
  H      -1.385255     -0.248629      7.017474
  H      -1.352848      1.389997      8.930346
  H      -2.972906      0.750707      8.551597
  H      -0.824486      5.052170      6.370417
  H      -0.500412      3.318411      6.199269
  H      -2.296284      4.750409      8.218598
  H      -0.912382      3.686850      8.551144
  H      -5.890261      3.997171      7.779253
  H      -4.438513      4.586617      6.960717
  H      -4.554664      2.105166      8.755461
  H      -4.083983      3.727637      9.304148
  C      -4.184254     -4.251151      7.838857
  C      -5.592310     -3.825595      7.405569
  C      -5.654632     -3.472227      5.941314
  C      -5.955157     -4.436394      4.971024
  C      -6.008952     -4.095099      3.618470
  C      -5.716469     -2.796709      3.211329
  C      -5.361206     -1.828563      4.160447
  C      -5.014521     -0.458915      3.667128
  O      -5.434136     -0.028130      2.591585
  N      -4.184476      0.326128      4.453443
  C      -3.257321     -0.092469      5.328345
  C      -5.374127     -2.169474      5.518757
  C      -0.792293      8.467917      0.295478
  C      -0.929112      8.534446      1.821158
  C      -2.343589      8.287159      2.280394
  C      -3.273174      9.332473      2.351427
  C      -4.600708      9.085829      2.707687
  C      -5.022924      7.789582      2.993740
  C      -4.102656      6.733633      2.956417
  C      -4.598618      5.337541      3.217579
  O      -5.559882      4.890949      2.589972
  N      -3.955238      4.576057      4.171057
  C      -2.892605      4.977677      4.907380
  C      -2.773708      6.993512      2.600484
  C     -10.571578     -3.472910      6.745874
  C      -9.204708     -3.430331      6.053458
  C      -9.120182     -2.340130      5.016964
  C      -9.638885     -2.533270      3.729711
  C      -9.650236     -1.490817      2.801319
  C      -9.164776     -0.233297      3.152802
  C      -8.597100     -0.033786      4.416130
  C      -8.066702      1.324781      4.782564
  O      -8.713063      2.345505      4.489576
  N      -6.827020      1.321043      5.350169
  C      -6.437624      2.298857      6.135868
  C      -8.570159     -1.092113      5.329512
  H      -3.845668     -5.127591      7.268273
  H      -3.461130     -3.441057      7.661941
  H      -4.155447     -4.506983      8.907342
  H      -6.306712     -4.633793      7.624473
  H      -5.909104     -2.954896      8.001345
  H      -6.182437     -5.458031      5.283727
  H      -6.285723     -4.848248      2.879406
  H      -5.783614     -2.502156      2.164107
  H      -3.041190     -1.146271      5.555348
  H      -5.206513     -1.395972      6.269961
  H       0.244932      8.651838     -0.017843
  H      -1.094701      7.481132     -0.083230
  H      -1.433286      9.218175     -0.188503
  H      -0.259255      7.791905      2.282826
  H      -0.595496      9.521990      2.176457
  H      -2.952526     10.350514      2.119710
  H      -5.311785      9.911690      2.756933
  H      -6.063167      7.582583      3.246404
  H      -2.554776      6.015314      5.030945
  H      -2.054953      6.171462      2.547837
  H     -11.376685     -3.651601      6.018961
  H     -10.785773     -2.518030      7.246966
  H     -10.610997     -4.271910      7.500442
  H      -8.999112     -4.405119      5.582973
  H      -8.417998     -3.278144      6.806812
  H     -10.040111     -3.511743      3.454879
  H     -10.053429     -1.659942      1.801323
  H      -9.191366      0.599086      2.448902
  H      -7.167787      2.788613      6.809243
  H      -8.122820     -0.931395      6.313104
  N      -2.524728      2.211753      2.803387
  H      -2.563337      3.060653      2.233111
  H      -2.928198      1.454134      2.244332
  H      -1.536540      1.992874      2.953846
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.365188701074
  N      -2.575184      0.932358      5.824514
  Mo     -3.689965      2.433603      4.752938
  N      -5.160800      2.762727      6.225020
  C      -4.912623      3.675918      7.337401
  C      -4.053815      3.039976      8.443525
  N      -2.695821      2.733433      8.045403
  C      -2.157007      1.409121      8.202115
  C      -1.607983      0.810030      6.885528
  C      -1.770541      3.826863      7.900256
  C      -1.255232      4.038048      6.451649
  N      -2.328214      3.917665      5.495189
  H      -0.673977      1.318562      6.604570
  H      -1.359334     -0.254183      7.050643
  H      -1.337442      1.384152      8.952642
  H      -2.958267      0.750866      8.567114
  H      -0.790088      5.037044      6.376987
  H      -0.476330      3.299738      6.214068
  H      -2.275447      4.752228      8.217832
  H      -0.889697      3.693283      8.560957
  H      -5.869119      3.997358      7.786758
  H      -4.415667      4.585659      6.968551
  H      -4.538055      2.107305      8.766367
  H      -4.069148      3.731247      9.312845
  C      -4.225410     -4.233698      7.865786
  C      -5.631493     -3.822538      7.408753
  C      -5.671163     -3.471880      5.942462
  C      -5.965528     -4.437110      4.971345
  C      -5.997122     -4.100276      3.616215
  C      -5.687549     -2.805653      3.208915
  C      -5.338679     -1.836601      4.160287
  C      -4.970719     -0.471124      3.672186
  O      -5.364043     -0.043950      2.583003
  N      -4.151828      0.310696      4.466556
  C      -3.226123     -0.104951      5.345992
  C      -5.374556     -2.172432      5.519919
  C      -0.846837      8.466352      0.271187
  C      -0.967184      8.541808      1.799147
  C      -2.375709      8.283305      2.272718
  C      -3.313757      9.320879      2.349226
  C      -4.636297      9.064121      2.718261
  C      -5.044949      7.764839      3.012312
  C      -4.115587      6.716845      2.969551
  C      -4.592822      5.316901      3.239865
  O      -5.560462      4.861325      2.625510
  N      -3.929735      4.560881      4.180312
  C      -2.865368      4.963674      4.911148
  C      -2.791267      6.986309      2.600095
  C     -10.578607     -3.457682      6.708251
  C      -9.206603     -3.420650      6.022615
  C      -9.113177     -2.321660      4.994976
  C      -9.631053     -2.502633      3.705314
  C      -9.638622     -1.452843      2.784683
  C      -9.151143     -0.198718      3.147812
  C      -8.585585     -0.011724      4.414344
  C      -8.060393      1.341986      4.796733
  O      -8.735656      2.360878      4.561889
  N      -6.797362      1.345826      5.316390
  C      -6.417769      2.315449      6.119392
  C      -8.559719     -1.077821      5.319522
  H      -3.870159     -5.107473      7.300778
  H      -3.507350     -3.416153      7.700615
  H      -4.213754     -4.488557      8.935274
  H      -6.339451     -4.639836      7.615353
  H      -5.967107     -2.954627      7.998558
  H      -6.204995     -5.456231      5.284599
  H      -6.268953     -4.853861      2.875234
  H      -5.732266     -2.514321      2.159344
  H      -3.013524     -1.159086      5.576524
  H      -5.211681     -1.397160      6.270541
  H       0.185836      8.657836     -0.054012
  H      -1.144310      7.473662     -0.096530
  H      -1.500519      9.207896     -0.209762
  H      -0.285715      7.807705      2.257476
  H      -0.639934      9.535331      2.143838
  H      -3.004223     10.341367      2.111208
  H      -5.354430      9.884112      2.771522
  H      -6.081045      7.548535      3.275228
  H      -2.529652      6.002331      5.035136
  H      -2.067380      6.168873      2.542746
  H     -11.380582     -3.624915      5.974851
  H     -10.787012     -2.504313      7.215098
  H     -10.626588     -4.262534      7.456743
  H      -9.007403     -4.393227      5.544659
  H      -8.422726     -3.278647      6.781332
  H     -10.035059     -3.478034      3.421889
  H     -10.040260     -1.612364      1.782130
  H      -9.177186      0.639713      2.450821
  H      -7.163767      2.814730      6.766987
  H      -8.112562     -0.926865      6.304956
  N      -2.533188      2.187410      2.799369
  H      -2.582424      3.035970      2.229433
  H      -2.965569      1.431999      2.258231
  H      -1.543617      1.958536      2.922902
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.366331701050
  N      -2.543465      0.918629      5.834553
  Mo     -3.665980      2.415558      4.766003
  N      -5.139132      2.756563      6.239432
  C      -4.891426      3.671937      7.348376
  C      -4.029134      3.039386      8.454389
  N      -2.670796      2.733016      8.057434
  C      -2.134018      1.407665      8.214226
  C      -1.582218      0.802743      6.901664
  C      -1.747599      3.826156      7.898999
  C      -1.230736      4.027438      6.448588
  N      -2.300320      3.903325      5.489073
  H      -0.648317      1.311165      6.620089
  H      -1.332878     -0.260050      7.075682
  H      -1.314831      1.381670      8.965659
  H      -2.937074      0.751643      8.579518
  H      -0.762670      5.024951      6.371451
  H      -0.453880      3.285027      6.217441
  H      -2.254182      4.753228      8.209088
  H      -0.864603      3.700004      8.558839
  H      -5.847154      3.991902      7.800517
  H      -4.395277      4.582096      6.977767
  H      -4.513517      2.107539      8.779393
  H      -4.045027      3.733641      9.321660
  C      -4.255841     -4.213712      7.900613
  C      -5.657566     -3.810458      7.419850
  C      -5.676294     -3.471079      5.950274
  C      -5.972436     -4.440544      4.983522
  C      -5.984576     -4.114614      3.624634
  C      -5.656692     -2.826387      3.210169
  C      -5.309387     -1.853371      4.158142
  C      -4.924148     -0.492872      3.670530
  O      -5.297734     -0.069913      2.571411
  N      -4.119725      0.290251      4.474505
  C      -3.194529     -0.120455      5.358897
  C      -5.359955     -2.178558      5.520532
  C      -0.890152      8.470674      0.262300
  C      -1.003578      8.551877      1.791708
  C      -2.407969      8.281380      2.272309
  C      -3.354576      9.311319      2.352287
  C      -4.673776      9.043971      2.727573
  C      -5.070501      7.741278      3.025096
  C      -4.132574      6.700936      2.978400
  C      -4.593363      5.296502      3.253200
  O      -5.566586      4.835143      2.650992
  N      -3.911160      4.543456      4.180569
  C      -2.845105      4.948011      4.906430
  C      -2.811100      6.980848      2.602652
  C     -10.598234     -3.438328      6.667866
  C      -9.221165     -3.407703      5.989190
  C      -9.115572     -2.300900      4.970138
  C      -9.628081     -2.470017      3.676396
  C      -9.625680     -1.413563      2.762670
  C      -9.133833     -0.163683      3.137562
  C      -8.575532      0.011567      4.409426
  C      -8.053544      1.360542      4.809642
  O      -8.753633      2.374169      4.629688
  N      -6.772832      1.367979      5.291124
  C      -6.399552      2.328584      6.110133
  C      -8.558049     -1.061754      5.307398
  H      -3.891153     -5.090560      7.346039
  H      -3.538082     -3.394493      7.740524
  H      -4.260501     -4.461198      8.972230
  H      -6.364461     -4.630402      7.620276
  H      -6.004822     -2.939654      7.998757
  H      -6.227258     -5.454504      5.302424
  H      -6.256122     -4.871202      2.886198
  H      -5.683007     -2.543007      2.157612
  H      -2.982424     -1.174495      5.592258
  H      -5.194299     -1.398167      6.265563
  H       0.139566      8.670454     -0.068358
  H      -1.180076      7.472940     -0.098373
  H      -1.553645      9.204410     -0.217708
  H      -0.313121      7.825315      2.248813
  H      -0.685166      9.550739      2.129447
  H      -3.054720     10.334506      2.111924
  H      -5.398915      9.857997      2.783375
  H      -6.103425      7.515508      3.293459
  H      -2.511882      5.987939      5.029568
  H      -2.082193      6.167901      2.542590
  H     -11.396692     -3.593421      5.927667
  H     -10.800124     -2.486363      7.180393
  H     -10.656072     -4.248690      7.410167
  H      -9.029171     -4.378032      5.503737
  H      -8.440495     -3.276811      6.753444
  H     -10.035521     -3.441677      3.383848
  H     -10.022156     -1.563411      1.756319
  H      -9.153706      0.679688      2.446055
  H      -7.157844      2.833422      6.738408
  H      -8.115404     -0.920150      6.296531
  N      -2.553605      2.160755      2.794255
  H      -2.614244      3.008346      2.223808
  H      -3.015122      1.407791      2.272816
  H      -1.563055      1.921648      2.886873
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.367340865423
  N      -2.513023      0.902692      5.845399
  Mo     -3.646236      2.395717      4.783806
  N      -5.112229      2.750214      6.267323
  C      -4.859476      3.668094      7.371790
  C      -3.988466      3.039726      8.472715
  N      -2.633563      2.731132      8.066260
  C      -2.098772      1.405089      8.223817
  C      -1.552013      0.792631      6.913281
  C      -1.712370      3.822997      7.890844
  C      -1.201909      4.014805      6.436507
  N      -2.273218      3.887269      5.479582
  H      -0.618272      1.298713      6.626885
  H      -1.303716     -0.269463      7.093983
  H      -1.276129      1.378683      8.971920
  H      -2.902263      0.752745      8.594755
  H      -0.732203      5.011153      6.353476
  H      -0.427267      3.269419      6.207731
  H      -2.218203      4.751972      8.196568
  H      -0.824244      3.703501      8.545530
  H      -5.812584      3.986622      7.830443
  H      -4.366481      4.578705      6.996404
  H      -4.470613      2.108818      8.803816
  H      -3.997745      3.736873      9.337893
  C      -4.309566     -4.177195      7.958630
  C      -5.704147     -3.796332      7.438563
  C      -5.690715     -3.472766      5.965500
  C      -5.972731     -4.450064      5.002003
  C      -5.955983     -4.137381      3.639695
  C      -5.615256     -2.854242      3.219044
  C      -5.283150     -1.874018      4.164657
  C      -4.885956     -0.517096      3.677132
  O      -5.236503     -0.099970      2.567913
  N      -4.093513      0.268473      4.490310
  C      -3.165135     -0.138510      5.374417
  C      -5.359297     -2.186303      5.529309
  C      -0.951525      8.472574      0.240057
  C      -1.049093      8.556585      1.770964
  C      -2.445988      8.276713      2.267909
  C      -3.398003      9.300945      2.360283
  C      -4.711440      9.025156      2.750301
  C      -5.096994      7.719617      3.050993
  C      -4.153488      6.684914      2.992405
  C      -4.601791      5.276795      3.271492
  O      -5.584460      4.813401      2.687091
  N      -3.898045      4.523833      4.183285
  C      -2.827292      4.930551      4.900308
  C      -2.837617      6.973389      2.601488
  C     -10.619994     -3.425875      6.599121
  C      -9.235187     -3.395503      5.934909
  C      -9.112034     -2.276758      4.930646
  C      -9.608525     -2.428087      3.628296
  C      -9.589465     -1.360422      2.727541
  C      -9.097229     -0.116785      3.124066
  C      -8.556459      0.041293      4.405918
  C      -8.041063      1.384704      4.835670
  O      -8.759845      2.391333      4.702021
  N      -6.747088      1.391797      5.286940
  C      -6.376248      2.342302      6.121006
  C      -8.554523     -1.043728      5.290620
  H      -3.921560     -5.055491      7.422229
  H      -3.598067     -3.350527      7.807593
  H      -4.338456     -4.413438      9.032530
  H      -6.405706     -4.623349      7.629057
  H      -6.076086     -2.923897      7.999522
  H      -6.239273     -5.459721      5.325392
  H      -6.215603     -4.900113      2.903085
  H      -5.616894     -2.581197      2.163324
  H      -2.951893     -1.192302      5.608904
  H      -5.202749     -1.398703      6.268765
  H       0.073288      8.678939     -0.102004
  H      -1.238076      7.471571     -0.114561
  H      -1.625684      9.200738     -0.233845
  H      -0.348386      7.835566      2.221399
  H      -0.735045      9.559068      2.102193
  H      -3.107143     10.326381      2.117725
  H      -5.441078      9.834661      2.815299
  H      -6.125303      7.486596      3.331162
  H      -2.495769      5.971430      5.021022
  H      -2.105771      6.163863      2.531231
  H     -11.410938     -3.566687      5.847886
  H     -10.820518     -2.478627      7.121088
  H     -10.690513     -4.245065      7.330725
  H      -9.045188     -4.360775      5.438700
  H      -8.461951     -3.278544      6.709004
  H     -10.016162     -3.394517      3.318652
  H      -9.972714     -1.495874      1.713915
  H      -9.105522      0.734474      2.441792
  H      -7.140318      2.850390      6.739320
  H      -8.124731     -0.916334      6.287551
  N      -2.590608      2.130819      2.790818
  H      -2.663557      2.977041      2.219619
  H      -3.083668      1.381424      2.292106
  H      -1.600193      1.879685      2.846179
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.368487205133
  N      -2.485183      0.888337      5.858060
  Mo     -3.627280      2.379950      4.805926
  N      -5.087280      2.744983      6.295740
  C      -4.832822      3.665171      7.396621
  C      -3.953203      3.041232      8.491928
  N      -2.602396      2.732069      8.076268
  C      -2.068189      1.405391      8.235086
  C      -1.525484      0.784084      6.927433
  C      -1.684432      3.825119      7.885898
  C      -1.181552      4.012629      6.428598
  N      -2.253668      3.878626      5.473927
  H      -0.591884      1.288048      6.636841
  H      -1.277673     -0.277064      7.115481
  H      -1.242979      1.379585      8.980378
  H      -2.871540      0.756226      8.611495
  H      -0.713433      5.009212      6.341985
  H      -0.406961      3.267772      6.200577
  H      -2.190809      4.754085      8.189347
  H      -0.791107      3.713195      8.535067
  H      -5.784092      3.980386      7.860784
  H      -4.344640      4.577304      7.017770
  H      -4.432268      2.110703      8.828815
  H      -3.956454      3.741004      9.354707
  C      -4.354583     -4.155567      7.991482
  C      -5.743326     -3.790046      7.439930
  C      -5.702779     -3.474606      5.964966
  C      -5.976819     -4.453999      5.002872
  C      -5.932322     -4.148834      3.638685
  C      -5.574753     -2.870512      3.215234
  C      -5.254124     -1.888151      4.160560
  C      -4.842711     -0.534660      3.676460
  O      -5.172585     -0.117307      2.559203
  N      -4.064683      0.250851      4.503608
  C      -3.136050     -0.154962      5.385349
  C      -5.353707     -2.193293      5.525973
  C      -0.992999      8.463764      0.235473
  C      -1.090034      8.551225      1.766739
  C      -2.484383      8.263004      2.266097
  C      -3.442598      9.281570      2.360758
  C      -4.753891      8.997905      2.753262
  C      -5.131054      7.689973      3.055162
  C      -4.181179      6.660993      2.994732
  C      -4.617295      5.249842      3.279603
  O      -5.603305      4.779025      2.706075
  N      -3.894317      4.501718      4.181662
  C      -2.821391      4.917119      4.895432
  C      -2.867569      6.957430      2.600490
  C     -10.637204     -3.400970      6.552249
  C      -9.248091     -3.371852      5.902202
  C      -9.109898     -2.248399      4.907929
  C      -9.592018     -2.390937      3.601389
  C      -9.556697     -1.319076      2.709278
  C      -9.061400     -0.080192      3.118537
  C      -8.537316      0.069606      4.405953
  C      -8.024108      1.408277      4.855948
  O      -8.754902      2.408747      4.764943
  N      -6.721002      1.414574      5.280495
  C      -6.354229      2.354802      6.130985
  C      -8.552320     -1.019300      5.281817
  H      -3.947875     -5.034128      7.467353
  H      -3.647390     -3.323290      7.850156
  H      -4.403322     -4.385675      9.066718
  H      -6.440842     -4.622741      7.619920
  H      -6.135026     -2.917542      7.989073
  H      -6.256869     -5.459895      5.328217
  H      -6.183148     -4.913606      2.902707
  H      -5.551792     -2.603414      2.157774
  H      -2.920844     -1.208455      5.618022
  H      -5.201016     -1.402593      6.262048
  H       0.030379      8.675300     -0.107883
  H      -1.273700      7.459971     -0.116227
  H      -1.672046      9.186804     -0.239079
  H      -0.383998      7.835804      2.217602
  H      -0.782923      9.557020      2.094687
  H      -3.158347     10.308935      2.118005
  H      -5.488420      9.803116      2.819924
  H      -6.157189      7.450318      3.338462
  H      -2.496199      5.960881      5.012334
  H      -2.131537      6.151555      2.529043
  H     -11.421259     -3.534632      5.793805
  H     -10.835589     -2.456599      7.076877
  H     -10.718581     -4.223222      7.276977
  H      -9.060621     -4.333973      5.401856
  H      -8.481598     -3.261828      6.682550
  H     -10.000623     -3.353816      3.281384
  H      -9.927818     -1.447377      1.691669
  H      -9.057096      0.773167      2.442092
  H      -7.123342      2.864532      6.739522
  H      -8.134134     -0.899181      6.282641
  N      -2.621526      2.110033      2.790205
  H      -2.707665      2.955393      2.218751
  H      -3.143863      1.363300      2.310426
  H      -1.629399      1.848959      2.810729
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.369119753575
  N      -2.473476      0.878191      5.876892
  Mo     -3.621659      2.373226      4.839492
  N      -5.069318      2.747804      6.336213
  C      -4.813772      3.668792      7.434527
  C      -3.925655      3.047288      8.519333
  N      -2.582941      2.737308      8.087099
  C      -2.047101      1.411475      8.248094
  C      -1.511526      0.780585      6.943327
  C      -1.671572      3.833413      7.884564
  C      -1.181393      4.022767      6.425308
  N      -2.256048      3.881050      5.476003
  H      -0.579221      1.282694      6.647615
  H      -1.263076     -0.279036      7.135680
  H      -1.218644      1.388054      8.988383
  H      -2.848437      0.765929      8.632485
  H      -0.718558      5.021124      6.335221
  H      -0.404579      3.282928      6.193972
  H      -2.180266      4.759321      8.189690
  H      -0.772821      3.730196      8.526392
  H      -5.763052      3.979707      7.903625
  H      -4.332140      4.583420      7.052376
  H      -4.398661      2.116062      8.861970
  H      -3.918619      3.746316      9.380826
  C      -4.355264     -4.148438      8.009581
  C      -5.740003     -3.788265      7.449297
  C      -5.692993     -3.475408      5.974540
  C      -5.976528     -4.451943      5.010030
  C      -5.930408     -4.147867      3.646489
  C      -5.564765     -2.872501      3.224550
  C      -5.234410     -1.893241      4.171858
  C      -4.817461     -0.542291      3.690094
  O      -5.141153     -0.117169      2.576146
  N      -4.047395      0.241488      4.529096
  C      -3.120224     -0.168189      5.397407
  C      -5.331268     -2.197376      5.536955
  C      -1.011466      8.413425      0.238953
  C      -1.119863      8.511272      1.767355
  C      -2.514262      8.226553      2.259584
  C      -3.471375      9.244235      2.345472
  C      -4.782193      8.962354      2.732089
  C      -5.160101      7.657584      3.037565
  C      -4.211348      6.629625      2.986739
  C      -4.648170      5.220850      3.278648
  O      -5.632193      4.742871      2.710216
  N      -3.913388      4.478575      4.178257
  C      -2.839887      4.910081      4.895698
  C      -2.899071      6.924586      2.597169
  C     -10.614990     -3.401898      6.511318
  C      -9.230164     -3.368156      5.835922
  C      -9.100906     -2.219111      4.857592
  C      -9.592919     -2.329287      3.543955
  C      -9.560776     -1.232677      2.669261
  C      -9.060971     -0.001239      3.102447
  C      -8.528134      0.117439      4.397023
  C      -8.013043      1.451608      4.877527
  O      -8.768268      2.456443      4.849566
  N      -6.698286      1.442267      5.282757
  C      -6.336054      2.368651      6.156625
  C      -8.539316     -0.997042      5.255070
  H      -3.942715     -5.026766      7.491186
  H      -3.649529     -3.315479      7.870508
  H      -4.409020     -4.375225      9.084537
  H      -6.438437     -4.620732      7.626403
  H      -6.136972     -2.916042      7.994232
  H      -6.266311     -5.454747      5.333430
  H      -6.188877     -4.911057      2.909673
  H      -5.544041     -2.606137      2.167356
  H      -2.901304     -1.221184      5.625500
  H      -5.167240     -1.407487      6.273358
  H       0.012394      8.622168     -0.097510
  H      -1.288921      7.408815     -0.109452
  H      -1.685461      9.132429     -0.245623
  H      -0.417613      7.800347      2.228155
  H      -0.815572      9.518244      2.091300
  H      -3.186342     10.269042      2.100499
  H      -5.515530      9.766830      2.791601
  H      -6.185806      7.419804      3.316985
  H      -2.525100      5.957326      5.006698
  H      -2.163855      6.119723      2.532167
  H     -11.411894     -3.511901      5.757158
  H     -10.807894     -2.463940      7.063745
  H     -10.688157     -4.244245      7.223969
  H      -9.048514     -4.324351      5.309543
  H      -8.451096     -3.282153      6.612120
  H     -10.005538     -3.285764      3.205398
  H      -9.939729     -1.335646      1.646092
  H      -9.061611      0.870572      2.437911
  H      -7.104083      2.870963      6.768155
  H      -8.113288     -0.904079      6.263122
  N      -2.663785      2.100940      2.803815
  H      -2.764819      2.943215      2.229812
  H      -3.208136      1.353825      2.344821
  H      -1.671833      1.835195      2.790010
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.369860399904
  N      -2.464132      0.855686      5.912112
  Mo     -3.598566      2.354015      4.865334
  N      -5.054940      2.752803      6.355717
  C      -4.807726      3.683758      7.446876
  C      -3.923536      3.066867      8.539217
  N      -2.581029      2.744031      8.102640
  C      -2.051298      1.417052      8.284143
  C      -1.509976      0.766409      6.989304
  C      -1.669742      3.838579      7.893328
  C      -1.175139      4.017915      6.431832
  N      -2.245463      3.868584      5.476995
  H      -0.572450      1.262189      6.694403
  H      -1.265523     -0.291559      7.195732
  H      -1.226352      1.397989      9.030124
  H      -2.859119      0.780862      8.672886
  H      -0.711580      5.016131      6.334801
  H      -0.395744      3.274300      6.208386
  H      -2.181358      4.767733      8.190497
  H      -0.772388      3.740782      8.539176
  H      -5.761417      3.999281      7.908439
  H      -4.324050      4.595067      7.057540
  H      -4.400459      2.140550      8.890213
  H      -3.911809      3.772151      9.397102
  C      -4.373899     -4.182698      7.981968
  C      -5.752670     -3.815723      7.420625
  C      -5.698305     -3.494261      5.949349
  C      -5.993554     -4.462206      4.975224
  C      -5.934901     -4.153096      3.614204
  C      -5.547125     -2.880116      3.203491
  C      -5.209442     -1.908263      4.161043
  C      -4.776558     -0.558136      3.692074
  O      -5.075073     -0.123247      2.573877
  N      -4.019523      0.220396      4.549275
  C      -3.102770     -0.193392      5.420585
  C      -5.317183     -2.217449      5.523586
  C      -1.048648      8.447783      0.223126
  C      -1.151457      8.535601      1.751673
  C      -2.541355      8.224495      2.249759
  C      -3.515354      9.228586      2.347761
  C      -4.822428      8.923565      2.737663
  C      -5.179740      7.608876      3.033934
  C      -4.214313      6.593979      2.971818
  C      -4.635431      5.177067      3.253616
  O      -5.619851      4.696026      2.691364
  N      -3.900925      4.440912      4.155804
  C      -2.834263      4.886141      4.881582
  C      -2.905779      6.912182      2.579333
  C     -10.616283     -3.337783      6.535932
  C      -9.233990     -3.321189      5.848711
  C      -9.100435     -2.182320      4.861562
  C      -9.594134     -2.297497      3.548848
  C      -9.547382     -1.211344      2.666119
  C      -9.028763      0.013029      3.088008
  C      -8.499343      0.138321      4.382880
  C      -7.967507      1.466559      4.855720
  O      -8.686985      2.455572      4.805224
  N      -6.675164      1.459969      5.282384
  C      -6.321433      2.388503      6.156928
  C      -8.528500     -0.964545      5.250267
  H      -3.962541     -5.057895      7.461741
  H      -3.665391     -3.351204      7.849754
  H      -4.432015     -4.414915      9.053970
  H      -6.455067     -4.646932      7.589794
  H      -6.147691     -2.946716      7.968411
  H      -6.299504     -5.463326      5.289367
  H      -6.200471     -4.911165      2.869931
  H      -5.514704     -2.610882      2.147433
  H      -2.882059     -1.246621      5.652248
  H      -5.142431     -1.432450      6.265838
  H      -0.027889      8.677269     -0.117680
  H      -1.309980      7.438503     -0.128306
  H      -1.739535      9.158134     -0.255472
  H      -0.432924      7.833415      2.206177
  H      -0.862712      9.547416      2.078204
  H      -3.246231     10.261114      2.109025
  H      -5.569137      9.717623      2.805993
  H      -6.202748      7.353179      3.315206
  H      -2.527725      5.936153      4.985371
  H      -2.157665      6.117609      2.502701
  H     -11.422411     -3.445413      5.788663
  H     -10.798308     -2.396096      7.084749
  H     -10.690508     -4.173869      7.254607
  H      -9.063502     -4.281214      5.326779
  H      -8.446231     -3.236700      6.618188
  H     -10.017753     -3.249536      3.217911
  H      -9.927650     -1.317983      1.643800
  H      -9.016695      0.875864      2.414393
  H      -7.098351      2.898521      6.757958
  H      -8.101879     -0.868647      6.258563
  N      -2.661096      2.067534      2.834757
  H      -2.760761      2.905225      2.255824
  H      -3.211738      1.321994      2.391689
  H      -1.678618      1.795470      2.808912
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.369218546860
  N      -2.470354      0.843116      5.936835
  Mo     -3.595176      2.344307      4.882027
  N      -5.051971      2.761983      6.375416
  C      -4.800383      3.696863      7.465022
  C      -3.913467      3.083430      8.560086
  N      -2.572084      2.749195      8.110589
  C      -2.048519      1.421024      8.308035
  C      -1.514363      0.756837      7.015816
  C      -1.656906      3.839807      7.891287
  C      -1.167039      4.008539      6.423421
  N      -2.241571      3.858371      5.470217
  H      -0.571508      1.244864      6.715764
  H      -1.275670     -0.301979      7.230138
  H      -1.220536      1.404924      9.054323
  H      -2.860603      0.792760      8.705839
  H      -0.699686      5.005096      6.315369
  H      -0.389216      3.258011      6.201023
  H      -2.163971      4.774948      8.186381
  H      -0.756622      3.740946      8.535536
  H      -5.755390      4.016538      7.925979
  H      -4.316773      4.606069      7.069962
  H      -4.393472      2.161593      8.920518
  H      -3.891727      3.794364      9.416741
  C      -4.437859     -4.181107      7.967954
  C      -5.810166     -3.842874      7.372995
  C      -5.727592     -3.514466      5.906955
  C      -5.986664     -4.477794      4.926041
  C      -5.894251     -4.160410      3.569739
  C      -5.508181     -2.883258      3.172070
  C      -5.209823     -1.915455      4.138938
  C      -4.774528     -0.560854      3.687708
  O      -5.040868     -0.122542      2.560000
  N      -4.024532      0.212358      4.560186
  C      -3.107946     -0.206652      5.441402
  C      -5.352958     -2.233929      5.494750
  C      -1.061505      8.460775      0.192588
  C      -1.158682      8.549062      1.722851
  C      -2.546646      8.224981      2.230309
  C      -3.530237      9.224030      2.335285
  C      -4.836238      8.908031      2.733723
  C      -5.182744      7.587262      3.030640
  C      -4.208406      6.576954      2.961136
  C      -4.625955      5.157209      3.242256
  O      -5.615747      4.680976      2.689020
  N      -3.893602      4.421035      4.145474
  C      -2.829632      4.871256      4.863575
  C      -2.900491      6.906266      2.561394
  C     -10.590097     -3.335381      6.492370
  C      -9.209000     -3.278549      5.858352
  C      -9.069996     -2.156646      4.886828
  C      -9.532348     -2.288758      3.583793
  C      -9.494910     -1.211310      2.717929
  C      -9.012775      0.019441      3.145848
  C      -8.507104      0.158707      4.431157
  C      -8.009562      1.488035      4.920399
  O      -8.795001      2.459800      4.927765
  N      -6.694887      1.496097      5.314527
  C      -6.321847      2.411597      6.186264
  C      -8.528992     -0.933710      5.281271
  H      -3.993067     -5.046230      7.457318
  H      -3.745099     -3.333368      7.853609
  H      -4.514844     -4.417304      9.037023
  H      -6.496810     -4.688801      7.524318
  H      -6.236935     -2.984234      7.913053
  H      -6.288174     -5.482682      5.230204
  H      -6.127936     -4.916117      2.819575
  H      -5.443160     -2.609244      2.119868
  H      -2.884420     -1.260123      5.676093
  H      -5.206800     -1.454031      6.241897
  H      -0.041439      8.700628     -0.154894
  H      -1.315621      7.446219     -0.157347
  H      -1.763618      9.165338     -0.284911
  H      -0.428729      7.853170      2.175516
  H      -0.876739      9.565711      2.047593
  H      -3.269256     10.261383      2.095600
  H      -5.590440      9.698239      2.807428
  H      -6.205152      7.323513      3.317378
  H      -2.524235      5.922467      4.959091
  H      -2.144002      6.116095      2.478319
  H     -11.368547     -3.478714      5.738823
  H     -10.796074     -2.407667      7.015651
  H     -10.669373     -4.152332      7.202750
  H      -9.013369     -4.224921      5.355280
  H      -8.447385     -3.161874      6.633132
  H      -9.930354     -3.244261      3.247576
  H      -9.852891     -1.330005      1.702900
  H      -9.004921      0.873699      2.483896
  H      -7.082297      2.919405      6.808235
  H      -8.130221     -0.822091      6.280293
  N      -2.671422      2.042312      2.850402
  H      -2.763248      2.878886      2.270825
  H      -3.225397      1.303915      2.410998
  H      -1.697431      1.760167      2.821308
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.371932505467
  N      -2.442660      0.841887      5.951662
  Mo     -3.592924      2.345058      4.935499
  N      -5.013178      2.758230      6.457964
  C      -4.739592      3.685142      7.546022
  C      -3.825149      3.068536      8.607758
  N      -2.503653      2.743662      8.123804
  C      -1.972424      1.417188      8.304506
  C      -1.468939      0.753238      7.005595
  C      -1.594568      3.838088      7.885739
  C      -1.139972      4.017902      6.412859
  N      -2.230969      3.864833      5.485524
  H      -0.536265      1.241379      6.685062
  H      -1.228163     -0.304941      7.217931
  H      -1.130410      1.402379      9.028988
  H      -2.771689      0.787720      8.718161
  H      -0.677879      5.016002      6.305251
  H      -0.370170      3.273764      6.168938
  H      -2.094116      4.766797      8.196673
  H      -0.679881      3.741437      8.503640
  H      -5.679091      3.995114      8.032780
  H      -4.269689      4.599900      7.148659
  H      -4.294346      2.143997      8.973789
  H      -3.780611      3.773807      9.462859
  C      -4.489909     -4.099455      8.066139
  C      -5.855260     -3.809890      7.413563
  C      -5.728354     -3.497994      5.942869
  C      -5.940496     -4.471487      4.966850
  C      -5.820671     -4.163472      3.607965
  C      -5.453205     -2.885393      3.204428
  C      -5.194515     -1.909347      4.167504
  C      -4.766960     -0.555001      3.718722
  O      -5.027779     -0.121901      2.587019
  N      -4.023613      0.216170      4.592975
  C      -3.087299     -0.204690      5.459630
  C      -5.363236     -2.218875      5.524425
  C      -1.169537      8.350321      0.126228
  C      -1.225719      8.462660      1.659029
  C      -2.602428      8.170141      2.204080
  C      -3.563331      9.181363      2.317289
  C      -4.860043      8.891851      2.752067
  C      -5.218993      7.585826      3.079948
  C      -4.264936      6.564428      3.003509
  C      -4.684664      5.156315      3.323627
  O      -5.691375      4.672858      2.797902
  N      -3.916263      4.423322      4.204475
  C      -2.841640      4.877247      4.892607
  C      -2.967844      6.866813      2.564128
  C     -10.654063     -3.372607      6.321683
  C      -9.251169     -3.319251      5.718690
  C      -9.070102     -2.141460      4.791366
  C      -9.492299     -2.212317      3.459514
  C      -9.415330     -1.088665      2.629724
  C      -8.935873      0.129625      3.124954
  C      -8.470848      0.208667      4.440112
  C      -7.981518      1.525196      4.995193
  O      -8.734917      2.511200      5.016778
  N      -6.658855      1.512383      5.374087
  C      -6.283756      2.416565      6.265907
  C      -8.528691     -0.931666      5.254069
  H      -4.000238     -4.961077      7.581757
  H      -3.816547     -3.232836      7.966222
  H      -4.601133     -4.322347      9.138997
  H      -6.524210     -4.673142      7.549559
  H      -6.328360     -2.954517      7.928574
  H      -6.232790     -5.476217      5.275628
  H      -6.020068     -4.925940      2.861162
  H      -5.367466     -2.617350      2.151019
  H      -2.857838     -1.257816      5.677640
  H      -5.250986     -1.432045      6.265805
  H      -0.157761      8.563377     -0.248729
  H      -1.452201      7.340610     -0.199545
  H      -1.864528      9.058923     -0.345853
  H      -0.502536      7.763037      2.105986
  H      -0.918615      9.475208      1.959725
  H      -3.292790     10.207084      2.055071
  H      -5.597379      9.691234      2.831453
  H      -6.233792      7.342073      3.397203
  H      -2.541761      5.930953      4.982445
  H      -2.230705      6.066680      2.476462
  H     -11.410599     -3.458731      5.534374
  H     -10.862334     -2.453454      6.890511
  H     -10.765242     -4.234691      6.997797
  H      -9.055041     -4.256904      5.172487
  H      -8.511647     -3.258305      6.525738
  H      -9.888785     -3.158172      3.071069
  H      -9.741054     -1.160117      1.591690
  H      -8.898858      1.019263      2.492378
  H      -7.045266      2.921432      6.883665
  H      -8.159944     -0.868645      6.277824
  N      -2.744205      2.052068      2.861375
  H      -2.858031      2.894565      2.290731
  H      -3.342188      1.318957      2.438995
  H      -1.761459      1.755177      2.780679
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.372293204163
  N      -2.419260      0.826119      5.974633
  Mo     -3.559388      2.321800      4.940765
  N      -4.998107      2.749524      6.441205
  C      -4.745185      3.686332      7.526275
  C      -3.833415      3.083790      8.598608
  N      -2.508052      2.758132      8.117167
  C      -1.969299      1.438815      8.323859
  C      -1.451459      0.755019      7.038530
  C      -1.609073      3.858534      7.879448
  C      -1.145718      4.033538      6.408465
  N      -2.227694      3.861717      5.472877
  H      -0.517370      1.241461      6.718972
  H      -1.206517     -0.298528      7.267130
  H      -1.133567      1.439759      9.056001
  H      -2.769033      0.813192      8.741585
  H      -0.693997      5.034248      6.296970
  H      -0.364960      3.296061      6.175838
  H      -2.121992      4.784434      8.180450
  H      -0.697501      3.775555      8.506962
  H      -5.693964      3.992763      8.000555
  H      -4.279294      4.602099      7.125797
  H      -4.297725      2.160110      8.971108
  H      -3.793682      3.795731      9.449825
  C      -4.435175     -4.166638      8.034047
  C      -5.801861     -3.815560      7.436031
  C      -5.715683     -3.503166      5.963758
  C      -6.017644     -4.470467      4.986815
  C      -5.925870     -4.168614      3.625327
  C      -5.501224     -2.902629      3.217181
  C      -5.164013     -1.930388      4.179151
  C      -4.704892     -0.585090      3.720219
  O      -4.975293     -0.140641      2.600070
  N      -3.974007      0.188375      4.603733
  C      -3.046335     -0.227413      5.473671
  C      -5.300253     -2.232864      5.540634
  C      -1.141575      8.389005      0.210118
  C      -1.253593      8.492868      1.735733
  C      -2.638838      8.166143      2.230330
  C      -3.627273      9.157027      2.321712
  C      -4.928321      8.836153      2.715675
  C      -5.264557      7.518788      3.024818
  C      -4.283922      6.517069      2.968278
  C      -4.681998      5.097314      3.275136
  O      -5.672941      4.596038      2.739951
  N      -3.910726      4.377626      4.164714
  C      -2.846741      4.857211      4.859969
  C      -2.982736      6.850968      2.568397
  C     -10.628477     -3.284290      6.387663
  C      -9.245863     -3.274311      5.705613
  C      -9.085644     -2.105319      4.761565
  C      -9.567752     -2.168414      3.439124
  C      -9.492882     -1.055944      2.596501
  C      -8.960165      0.144285      3.068193
  C      -8.445341      0.219137      4.374427
  C      -7.915670      1.526207      4.908942
  O      -8.677207      2.511440      4.963571
  N      -6.614105      1.505858      5.313770
  C      -6.265184      2.407879      6.221770
  C      -8.499545     -0.910666      5.201349
  H      -4.002748     -5.043556      7.534342
  H      -3.730607     -3.330348      7.910483
  H      -4.517395     -4.388411      9.107278
  H      -6.502974     -4.650137      7.595526
  H      -6.216603     -2.945544      7.967205
  H      -6.354454     -5.466065      5.298606
  H      -6.194183     -4.927310      2.878470
  H      -5.440386     -2.640883      2.159946
  H      -2.809743     -1.277320      5.698775
  H      -5.120013     -1.447128      6.283646
  H      -0.123660      8.628884     -0.126654
  H      -1.386271      7.372080     -0.133926
  H      -1.839257      9.084091     -0.278529
  H      -0.526763      7.807282      2.200176
  H      -0.982241      9.512837      2.054343
  H      -3.373509     10.191336      2.076338
  H      -5.686249      9.620028      2.779393
  H      -6.282130      7.251055      3.312386
  H      -2.563327      5.916179      4.941121
  H      -2.221289      6.067010      2.498891
  H     -11.438548     -3.349901      5.634628
  H     -10.791208     -2.358925      6.970345
  H     -10.720540     -4.141717      7.075608
  H      -9.094738     -4.218199      5.148243
  H      -8.455075     -3.234108      6.480618
  H     -10.002750     -3.100902      3.069395
  H      -9.862392     -1.122585      1.565992
  H      -8.925347      1.025102      2.424298
  H      -7.043475      2.909206      6.826662
  H      -8.085439     -0.854379      6.219311
  N      -2.712689      2.017702      2.873716
  H      -2.823108      2.856789      2.298314
  H      -3.313415      1.283033      2.462015
  H      -1.736102      1.716551      2.790669
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.373834484351
  N      -2.425792      0.815363      6.014094
  Mo     -3.555157      2.319045      4.984734
  N      -4.984156      2.769991      6.494229
  C      -4.719655      3.708126      7.575183
  C      -3.800884      3.103252      8.639949
  N      -2.484580      2.765195      8.137721
  C      -1.951843      1.443656      8.355104
  C      -1.451355      0.743642      7.071870
  C      -1.582241      3.861525      7.887783
  C      -1.131598      4.031097      6.410851
  N      -2.221842      3.859023      5.484015
  H      -0.514872      1.219878      6.740294
  H      -1.213692     -0.309688      7.308688
  H      -1.109241      1.446081      9.080510
  H      -2.752978      0.827508      8.786309
  H      -0.676289      5.030718      6.291871
  H      -0.354942      3.288068      6.173503
  H      -2.088762      4.791164      8.191329
  H      -0.665419      3.776562      8.506880
  H      -5.664458      4.018761      8.056055
  H      -4.254469      4.621960      7.167800
  H      -4.268163      2.184651      9.022614
  H      -3.743529      3.817931      9.488310
  C      -4.502857     -4.166448      8.031387
  C      -5.859346     -3.858492      7.383101
  C      -5.728114     -3.529728      5.918016
  C      -5.969996     -4.488729      4.924972
  C      -5.838678     -4.169944      3.570849
  C      -5.434709     -2.894189      3.187397
  C      -5.154558     -1.930284      4.167137
  C      -4.703376     -0.576719      3.736582
  O      -4.939962     -0.127591      2.606703
  N      -3.984512      0.188851      4.637203
  C      -3.056148     -0.235325      5.508184
  C      -5.329502     -2.250494      5.519908
  C      -1.208683      8.344869      0.134400
  C      -1.286389      8.457854      1.663171
  C      -2.662139      8.136621      2.192037
  C      -3.645269      9.129934      2.299087
  C      -4.939084      8.814383      2.722765
  C      -5.272901      7.500203      3.046788
  C      -4.296923      6.496256      2.976218
  C      -4.695202      5.081627      3.300141
  O      -5.697291      4.582869      2.785347
  N      -3.913496      4.364415      4.182084
  C      -2.847754      4.849530      4.864312
  C      -3.003316      6.824526      2.546095
  C     -10.638045     -3.293248      6.322946
  C      -9.239536     -3.247625      5.689228
  C      -9.064517     -2.068403      4.763872
  C      -9.500434     -2.125993      3.433165
  C      -9.418241     -1.001797      2.607696
  C      -8.918324      0.202468      3.103892
  C      -8.444168      0.269468      4.418810
  C      -7.935931      1.572551      4.981541
  O      -8.699597      2.546006      5.043101
  N      -6.620591      1.555242      5.367674
  C      -6.256057      2.449555      6.275229
  C      -8.510337     -0.869998      5.229114
  H      -4.020604     -5.024386      7.541741
  H      -3.822791     -3.305613      7.941282
  H      -4.617426     -4.399329      9.099240
  H      -6.536279     -4.717549      7.508512
  H      -6.324680     -3.007717      7.906046
  H      -6.290200     -5.491506      5.217443
  H      -6.058181     -4.923188      2.811131
  H      -5.339775     -2.619772      2.136507
  H      -2.819383     -1.287105      5.729783
  H      -5.192545     -1.472295      6.273837
  H      -0.197130      8.580656     -0.227623
  H      -1.463822      7.327104     -0.196077
  H      -1.915112      9.038144     -0.345391
  H      -0.551142      7.774403      2.118087
  H      -1.005744      9.478657      1.967853
  H      -3.393372     10.161989      2.041601
  H      -5.693429      9.600015      2.797583
  H      -6.285087      7.236756      3.357393
  H      -2.566469      5.909286      4.936757
  H      -2.246964      6.038856      2.463255
  H     -11.416131     -3.369506      5.549832
  H     -10.833568     -2.378291      6.900954
  H     -10.740786     -4.156360      6.998889
  H      -9.056621     -4.181429      5.133591
  H      -8.480658     -3.198533      6.483213
  H      -9.909373     -3.061521      3.043657
  H      -9.754369     -1.063225      1.570761
  H      -8.874594      1.091533      2.471921
  H      -7.025298      2.955473      6.887976
  H      -8.130396     -0.818506      6.253396
  N      -2.739708      2.001720      2.909840
  H      -2.839127      2.843882      2.339221
  H      -3.360655      1.281637      2.505375
  H      -1.774864      1.678915      2.811176
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.374543175168
  N      -2.408487      0.791725      6.050025
  Mo     -3.537249      2.301484      5.035734
  N      -4.943955      2.764134      6.559751
  C      -4.661341      3.697533      7.640859
  C      -3.721897      3.090880      8.683183
  N      -2.420533      2.751381      8.145481
  C      -1.880549      1.433756      8.369282
  C      -1.411762      0.720504      7.083559
  C      -1.519838      3.848061      7.883555
  C      -1.097757      4.021055      6.399915
  N      -2.205166      3.846536      5.495758
  H      -0.480674      1.189344      6.727388
  H      -1.175431     -0.332079      7.323992
  H      -1.023954      1.446562      9.076284
  H      -2.671009      0.821966      8.824050
  H      -0.645140      5.020836      6.273740
  H      -0.326494      3.278923      6.146355
  H      -2.018015      4.776873      8.199116
  H      -0.592847      3.760342      8.485043
  H      -5.597128      4.004349      8.138045
  H      -4.206173      4.614163      7.228753
  H      -4.182424      2.173353      9.075815
  H      -3.640148      3.804001      9.529868
  C      -4.580309     -4.139950      8.119211
  C      -5.920544     -3.860220      7.421444
  C      -5.746119     -3.541380      5.958208
  C      -5.950152     -4.507227      4.967968
  C      -5.786326     -4.194043      3.616217
  C      -5.388172     -2.916735      3.233912
  C      -5.142842     -1.946787      4.212906
  C      -4.694011     -0.592216      3.787050
  O      -4.928567     -0.141938      2.658159
  N      -3.979690      0.171297      4.690543
  C      -3.041212     -0.256449      5.548335
  C      -5.347919     -2.262127      5.561763
  C      -1.345144      8.317469      0.047056
  C      -1.374638      8.440465      1.577968
  C      -2.734317      8.112611      2.153818
  C      -3.721566      9.101106      2.283204
  C      -5.002082      8.779239      2.750873
  C      -5.317658      7.463682      3.097037
  C      -4.336462      6.464606      3.004588
  C      -4.721265      5.049769      3.350595
  O      -5.738970      4.547562      2.867067
  N      -3.916550      4.336575      4.219270
  C      -2.840623      4.829899      4.877804
  C      -3.056782      6.798831      2.530311
  C     -10.665353     -3.257360      6.144378
  C      -9.259553     -3.219059      5.549429
  C      -9.045572     -2.016127      4.668172
  C      -9.446365     -2.032431      3.326117
  C      -9.333840     -0.885371      2.539347
  C      -8.839866      0.301972      3.086189
  C      -8.400383      0.328004      4.413451
  C      -7.905307      1.614257      5.029415
  O      -8.664014      2.594248      5.106642
  N      -6.595122      1.578714      5.427845
  C      -6.219349      2.456263      6.347580
  C      -8.493641     -0.834962      5.184992
  H      -4.065872     -4.995612      7.655211
  H      -3.911216     -3.268695      8.042776
  H      -4.726844     -4.363741      9.186203
  H      -6.588082     -4.728132      7.532642
  H      -6.418040     -3.012126      7.921333
  H      -6.268709     -5.510731      5.259772
  H      -5.976182     -4.952663      2.858213
  H      -5.267917     -2.647017      2.185127
  H      -2.796700     -1.307591      5.761998
  H      -5.240402     -1.480284      6.312785
  H      -0.344945      8.558517     -0.349283
  H      -1.604520      7.294775     -0.266049
  H      -2.071900      9.002959     -0.418510
  H      -0.619632      7.765038      2.017928
  H      -1.090141      9.465985      1.864799
  H      -3.483714     10.134248      2.008163
  H      -5.760375      9.560960      2.842188
  H      -6.319960      7.195537      3.441166
  H      -2.562483      5.890963      4.940870
  H      -2.297101      6.017470      2.429181
  H     -11.425528     -3.296455      5.351403
  H     -10.854612     -2.356371      6.747592
  H     -10.799063     -4.137774      6.786866
  H      -9.082233     -4.139420      4.968835
  H      -8.518296     -3.206305      6.362220
  H      -9.853214     -2.953869      2.896841
  H      -9.643553     -0.914837      1.493214
  H      -8.772917      1.209091      2.484845
  H      -6.979573      2.958507      6.972801
  H      -8.143496     -0.813323      6.218988
  N      -2.750292      1.978009      2.946079
  H      -2.834123      2.828149      2.384836
  H      -3.394494      1.276628      2.539031
  H      -1.793799      1.629173      2.834134
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.375282307802
  N      -2.439420      0.790491      6.076630
  Mo     -3.556010      2.308837      5.071483
  N      -4.947113      2.792725      6.603746
  C      -4.649268      3.725054      7.682717
  C      -3.691188      3.117282      8.706600
  N      -2.404431      2.769672      8.133931
  C      -1.859329      1.455727      8.373241
  C      -1.421381      0.721521      7.088733
  C      -1.501318      3.863346      7.861681
  C      -1.103665      4.034661      6.371523
  N      -2.228057      3.858963      5.489219
  H      -0.494246      1.178876      6.705987
  H      -1.187499     -0.329179      7.338904
  H      -0.989601      1.481522      9.063831
  H      -2.641092      0.851977      8.853698
  H      -0.650414      5.032965      6.236639
  H      -0.339246      3.289649      6.105283
  H      -1.989706      4.794244      8.185962
  H      -0.565934      3.769977      8.448782
  H      -5.577845      4.029275      8.193686
  H      -4.202893      4.643490      7.264127
  H      -4.148356      2.203547      9.111677
  H      -3.583211      3.831167      9.549953
  C      -4.608013     -4.151441      8.115839
  C      -5.941279     -3.901639      7.393942
  C      -5.747910     -3.567234      5.936218
  C      -5.919999     -4.526346      4.934223
  C      -5.739887     -4.198252      3.587109
  C      -5.359327     -2.911764      3.223102
  C      -5.147598     -1.947822      4.215300
  C      -4.714327     -0.584010      3.810687
  O      -4.943123     -0.130576      2.681433
  N      -4.015396      0.177427      4.724974
  C      -3.070757     -0.254025      5.575432
  C      -5.364465     -2.279088      5.558400
  C      -1.364182      8.233269      0.041888
  C      -1.395229      8.358005      1.571911
  C      -2.755712      8.059054      2.145512
  C      -3.722768      9.061451      2.272296
  C      -5.002850      8.764503      2.741975
  C      -5.336982      7.460848      3.096091
  C      -4.374336      6.448586      3.007175
  C      -4.770830      5.046821      3.377200
  O      -5.796627      4.547968      2.911100
  N      -3.953339      4.334080      4.233406
  C      -2.869495      4.834768      4.869838
  C      -3.096582      6.757457      2.527042
  C     -10.632952     -3.262651      6.094683
  C      -9.219325     -3.198439      5.512667
  C      -9.009619     -1.978782      4.652385
  C      -9.391546     -1.979839      3.306862
  C      -9.283427     -0.821153      2.537027
  C      -8.810587      0.362832      3.104397
  C      -8.389762      0.373609      4.435817
  C      -7.911780      1.651567      5.072105
  O      -8.682605      2.623836      5.155635
  N      -6.600614      1.622908      5.476078
  C      -6.223992      2.494785      6.397284
  C      -8.479975     -0.799786      5.191268
  H      -4.062995     -4.991619      7.657486
  H      -3.959442     -3.262768      8.057869
  H      -4.769836     -4.385468      9.178847
  H      -6.588398     -4.787199      7.486132
  H      -6.470654     -3.070007      7.889871
  H      -6.225933     -5.536825      5.212245
  H      -5.902689     -4.952443      2.819118
  H      -5.224708     -2.630974      2.177984
  H      -2.817596     -1.304684      5.781028
  H      -5.279504     -1.503924      6.319208
  H      -0.362629      8.449106     -0.352194
  H      -1.644979      7.220980     -0.274479
  H      -2.070063      8.932486     -0.421720
  H      -0.658426      7.671192      2.010145
  H      -1.092581      9.374371      1.861529
  H      -3.469280     10.085418      1.994147
  H      -5.745533      9.556949      2.831363
  H      -6.338123      7.212861      3.446229
  H      -2.592140      5.896793      4.922302
  H      -2.350409      5.967001      2.431176
  H     -11.385299     -3.295574      5.295545
  H     -10.838520     -2.375313      6.708852
  H     -10.764534     -4.155121      6.722110
  H      -9.026297     -4.105868      4.920279
  H      -8.486254     -3.193804      6.331422
  H      -9.780341     -2.899655      2.860965
  H      -9.577676     -0.839870      1.487986
  H      -8.742107      1.277907      2.516523
  H      -6.978613      2.993157      7.031755
  H      -8.143917     -0.788353      6.228028
  N      -2.789023      1.973866      2.972933
  H      -2.854384      2.831014      2.417154
  H      -3.454432      1.289273      2.566408
  H      -1.842449      1.599303      2.854030
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.376086588744
  N      -2.430789      0.763125      6.128669
  Mo     -3.524516      2.286568      5.114334
  N      -4.912351      2.803900      6.639675
  C      -4.608552      3.740010      7.713369
  C      -3.645734      3.134004      8.734252
  N      -2.367316      2.772262      8.146370
  C      -1.823948      1.460810      8.409163
  C      -1.403672      0.698346      7.134197
  C      -1.461575      3.861435      7.864389
  C      -1.070223      4.021505      6.370322
  N      -2.201549      3.842254      5.496554
  H      -0.474695      1.138104      6.733912
  H      -1.177859     -0.349911      7.401503
  H      -0.947751      1.497346      9.091606
  H      -2.604293      0.870531      8.909607
  H      -0.614373      5.017405      6.225838
  H      -0.308612      3.271456      6.105564
  H      -1.946715      4.796839      8.184756
  H      -0.524289      3.767846      8.449476
  H      -5.535619      4.048280      8.227034
  H      -4.162821      4.656223      7.287253
  H      -4.104255      2.226348      9.151248
  H      -3.522524      3.852794      9.571768
  C      -4.659279     -4.179242      8.139445
  C      -5.980848     -3.925959      7.400982
  C      -5.767052     -3.589429      5.946213
  C      -5.937274     -4.546582      4.937865
  C      -5.736440     -4.217597      3.593445
  C      -5.338814     -2.931519      3.238900
  C      -5.131298     -1.968872      4.237444
  C      -4.686257     -0.603578      3.842064
  O      -4.897625     -0.147031      2.707309
  N      -4.003720      0.155051      4.770523
  C      -3.061883     -0.280104      5.626679
  C      -5.365434     -2.301560      5.577639
  C      -1.471426      8.237963     -0.012062
  C      -1.474166      8.374944      1.516820
  C      -2.819215      8.050402      2.118916
  C      -3.804942      9.036375      2.257896
  C      -5.072004      8.716658      2.753118
  C      -5.374490      7.406195      3.119089
  C      -4.392985      6.410034      3.017372
  C      -4.764113      5.001241      3.393711
  O      -5.796374      4.494482      2.951620
  N      -3.931975      4.299031      4.243286
  C      -2.846697      4.810651      4.865586
  C      -3.127637      6.741552      2.513856
  C     -10.646227     -3.221762      6.008840
  C      -9.219891     -3.156461      5.444147
  C      -8.990815     -1.923028      4.602116
  C      -9.353578     -1.901419      3.248893
  C      -9.231241     -0.730253      2.494030
  C      -8.760861      0.443196      3.084107
  C      -8.356635      0.430413      4.423688
  C      -7.876297      1.695471      5.082004
  O      -8.647774      2.664730      5.180802
  N      -6.562799      1.660249      5.488967
  C      -6.192369      2.523637      6.421359
  C      -8.463426     -0.754332      5.164730
  H      -4.111110     -5.018936      7.687477
  H      -4.008303     -3.292134      8.091344
  H      -4.836321     -4.414653      9.199352
  H      -6.631107     -4.810718      7.482243
  H      -6.515841     -3.095307      7.890426
  H      -6.256358     -5.556186      5.208676
  H      -5.896710     -4.970863      2.820158
  H      -5.189567     -2.650276      2.195808
  H      -2.808816     -1.331434      5.833514
  H      -5.277475     -1.527854      6.343514
  H      -0.481070      8.477087     -0.427335
  H      -1.733323      7.212799     -0.313802
  H      -2.206819      8.917375     -0.468662
  H      -0.711004      7.706576      1.947756
  H      -1.187907      9.402890      1.791445
  H      -3.576361     10.065542      1.968970
  H      -5.829732      9.496262      2.851630
  H      -6.366235      7.139772      3.486975
  H      -2.571277      5.873470      4.905571
  H      -2.366986      5.963698      2.405947
  H     -11.386812     -3.238047      5.199412
  H     -10.858934     -2.341524      6.632285
  H     -10.791771     -4.125113      6.623559
  H      -9.021677     -4.057038      4.841375
  H      -8.499630     -3.171442      6.272883
  H      -9.740250     -2.813017      2.785381
  H      -9.512133     -0.731438      1.439199
  H      -8.680409      1.368348      2.508183
  H      -6.950762      3.027102      7.050011
  H      -8.139400     -0.760838      6.208640
  N      -2.763419      1.926735      3.016959
  H      -2.807054      2.784368      2.460038
  H      -3.446688      1.254726      2.618454
  H      -1.829033      1.527973      2.898965
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.376731669438
  N      -2.422303      0.746806      6.169711
  Mo     -3.512378      2.271971      5.159841
  N      -4.886567      2.801394      6.695420
  C      -4.572363      3.734099      7.768691
  C      -3.592340      3.129479      8.773424
  N      -2.324754      2.770101      8.159703
  C      -1.769791      1.464085      8.430853
  C      -1.375295      0.687007      7.156500
  C      -1.424969      3.863386      7.869612
  C      -1.051938      4.022080      6.370928
  N      -2.194862      3.837247      5.512367
  H      -0.453235      1.119405      6.732713
  H      -1.148181     -0.359296      7.429175
  H      -0.880849      1.515336      9.094735
  H      -2.536798      0.877205      8.954691
  H      -0.600653      5.018111      6.219175
  H      -0.292062      3.273182      6.098919
  H      -1.909498      4.797595      8.194245
  H      -0.480880      3.771750      8.445210
  H      -5.494003      4.035921      8.296001
  H      -4.135942      4.653728      7.339942
  H      -4.042909      2.221068      9.196405
  H      -3.453522      3.847694      9.609359
  C      -4.684119     -4.202230      8.178695
  C      -5.995819     -3.945642      7.425991
  C      -5.764558     -3.611102      5.974000
  C      -5.924661     -4.569913      4.964315
  C      -5.709911     -4.242646      3.621456
  C      -5.311735     -2.955662      3.270259
  C      -5.114366     -1.991414      4.270896
  C      -4.674057     -0.622105      3.882941
  O      -4.896988     -0.161484      2.753808
  N      -4.002501      0.137385      4.815955
  C      -3.052405     -0.296920      5.667242
  C      -5.358771     -2.323455      5.609248
  C      -1.590122      8.190250     -0.074337
  C      -1.555989      8.340877      1.453580
  C      -2.885706      8.017319      2.090636
  C      -3.872455      9.000863      2.239697
  C      -5.127604      8.681172      2.765422
  C      -5.416928      7.373157      3.151478
  C      -4.433523      6.379950      3.040293
  C      -4.792107      4.973094      3.436003
  O      -5.829094      4.457991      3.014468
  N      -3.941019      4.279350      4.273085
  C      -2.848888      4.799126      4.877628
  C      -3.179737      6.711384      2.507502
  C     -10.669500     -3.148357      5.885384
  C      -9.237151     -3.103825      5.334211
  C      -8.978571     -1.858100      4.522765
  C      -9.323125     -1.806014      3.163525
  C      -9.173474     -0.625018      2.432927
  C      -8.695827      0.529512      3.054045
  C      -8.313051      0.487360      4.401071
  C      -7.830187      1.734414      5.090346
  O      -8.596245      2.706391      5.201135
  N      -6.531465      1.683921      5.520614
  C      -6.167066      2.532319      6.471387
  C      -8.444773     -0.707734      5.118143
  H      -4.135422     -5.043503      7.733092
  H      -4.030610     -3.317206      8.136527
  H      -4.873789     -4.436747      9.235853
  H      -6.648599     -4.829019      7.499304
  H      -6.534360     -3.114127      7.907649
  H      -6.245156     -5.579470      5.232398
  H      -5.860595     -4.997655      2.846681
  H      -5.153991     -2.675094      2.228166
  H      -2.790960     -1.347086      5.866218
  H      -5.276767     -1.548647      6.375327
  H      -0.610506      8.427994     -0.515396
  H      -1.857008      7.161942     -0.359867
  H      -2.337999      8.864127     -0.519144
  H      -0.780426      7.678320      1.872262
  H      -1.266487      9.372316      1.711256
  H      -3.654652     10.027847      1.933856
  H      -5.886685      9.458452      2.871109
  H      -6.399837      7.105871      3.542231
  H      -2.575640      5.863200      4.906244
  H      -2.418668      5.935192      2.391260
  H     -11.405954     -3.127801      5.066843
  H     -10.866463     -2.278749      6.531147
  H     -10.838520     -4.061891      6.475980
  H      -9.054735     -3.993802      4.709352
  H      -8.521692     -3.155480      6.171183
  H      -9.715227     -2.702662      2.675561
  H      -9.439098     -0.603051      1.373019
  H      -8.594916      1.463185      2.498054
  H      -6.928512      3.033047      7.096913
  H      -8.136403     -0.735667      6.168247
  N      -2.749693      1.904143      3.067230
  H      -2.773492      2.763969      2.513795
  H      -3.441511      1.245761      2.667498
  H      -1.824220      1.487655      2.955325
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.377300119060
  N      -2.434263      0.724388      6.198599
  Mo     -3.517008      2.252984      5.190897
  N      -4.861866      2.811655      6.740862
  C      -4.524415      3.741004      7.809340
  C      -3.525075      3.133695      8.791962
  N      -2.274810      2.767352      8.146635
  C      -1.710873      1.466040      8.427044
  C      -1.359226      0.666819      7.154884
  C      -1.376309      3.858942      7.838243
  C      -1.031505      4.008706      6.332218
  N      -2.193273      3.822433      5.499789
  H      -0.446931      1.084105      6.696919
  H      -1.134552     -0.378250      7.434365
  H      -0.802743      1.531490      9.061219
  H      -2.460053      0.889061      8.985574
  H      -0.580071      5.002280      6.165244
  H      -0.279972      3.255493      6.049674
  H      -1.851885      4.796067      8.167153
  H      -0.423422      3.765483      8.398333
  H      -5.434501      4.043067      8.355644
  H      -4.095531      4.660814      7.373293
  H      -3.969416      2.227579      9.226117
  H      -3.362012      3.852146      9.622888
  C      -4.743268     -4.214934      8.248696
  C      -6.042222     -3.963479      7.473047
  C      -5.787654     -3.637430      6.023364
  C      -5.929674     -4.603001      5.017316
  C      -5.696891     -4.282330      3.676274
  C      -5.301204     -2.994449      3.323431
  C      -5.121847     -2.023574      4.320888
  C      -4.692372     -0.649659      3.933003
  O      -4.925201     -0.189861      2.805950
  N      -4.027931      0.113734      4.865332
  C      -3.069645     -0.319787      5.705463
  C      -5.380306     -2.350232      5.657348
  C      -1.682010      8.180020     -0.094348
  C      -1.632684      8.328136      1.432136
  C      -2.953151      7.996746      2.083133
  C      -3.945981      8.974718      2.241972
  C      -5.192993      8.647485      2.782839
  C      -5.467931      7.337430      3.174165
  C      -4.478302      6.349843      3.052501
  C      -4.823162      4.940782      3.456235
  O      -5.866888      4.422421      3.056724
  N      -3.956594      4.253864      4.282057
  C      -2.851247      4.778619      4.864554
  C      -3.232426      6.688935      2.504870
  C     -10.647345     -3.116834      5.742486
  C      -9.203722     -3.055065      5.223137
  C      -8.933597     -1.790898      4.445412
  C      -9.247153     -1.711952      3.080241
  C      -9.087906     -0.515052      2.377655
  C      -8.630181      0.628492      3.033009
  C      -8.277356      0.559434      4.386885
  C      -7.805678      1.791713      5.109655
  O      -8.569053      2.765823      5.222763
  N      -6.513482      1.727522      5.559155
  C      -6.146632      2.562143      6.521006
  C      -8.420135     -0.650661      5.076395
  H      -4.187919     -5.059358      7.817169
  H      -4.089645     -3.329962      8.210795
  H      -4.949813     -4.443018      9.303961
  H      -6.695473     -4.846975      7.540208
  H      -6.589941     -3.129835      7.939905
  H      -6.251189     -5.612751      5.286264
  H      -5.833295     -5.042910      2.903866
  H      -5.133607     -2.718335      2.282291
  H      -2.802767     -1.369783      5.898637
  H      -5.310322     -1.571052      6.419900
  H      -0.708555      8.423451     -0.545610
  H      -1.946366      7.150537     -0.380470
  H      -2.438658      8.851421     -0.526867
  H      -0.848176      7.668553      1.838154
  H      -1.346223      9.361027      1.689547
  H      -3.739336     10.003212      1.932409
  H      -5.956807      9.420469      2.896728
  H      -6.444690      7.063692      3.577329
  H      -2.571962      5.841383      4.875130
  H      -2.465199      5.917560      2.382063
  H     -11.365709     -3.079636      4.909564
  H     -10.860913     -2.263146      6.403317
  H     -10.826218     -4.043857      6.308357
  H      -9.005088     -3.929641      4.582422
  H      -8.506612     -3.125693      6.073359
  H      -9.622222     -2.600457      2.564860
  H      -9.328985     -0.472741      1.312773
  H      -8.519912      1.574179      2.499371
  H      -6.902464      3.067561      7.149365
  H      -8.134752     -0.698511      6.132151
  N      -2.750938      1.861780      3.099396
  H      -2.744937      2.721531      2.546440
  H      -3.459835      1.221247      2.697208
  H      -1.836122      1.416970      2.996972
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.377911766533
  N      -2.446692      0.705733      6.238288
  Mo     -3.525991      2.235701      5.232337
  N      -4.840649      2.822718      6.799246
  C      -4.486322      3.746184      7.866008
  C      -3.470959      3.135377      8.828803
  N      -2.234555      2.766412      8.159091
  C      -1.664858      1.466985      8.441057
  C      -1.350249      0.650202      7.170991
  C      -1.342743      3.858731      7.830004
  C      -1.022503      4.000863      6.318338
  N      -2.197039      3.809930      5.504137
  H      -0.446492      1.055087      6.685298
  H      -1.127852     -0.394028      7.455779
  H      -0.738922      1.541004      9.047895
  H      -2.398279      0.898913      9.029271
  H      -0.573661      4.993304      6.138916
  H      -0.275602      3.246187      6.028629
  H      -1.814969      4.796094      8.160889
  H      -0.381261      3.769655      8.375309
  H      -5.386847      4.044685      8.429880
  H      -4.064259      4.668544      7.428100
  H      -3.909644      2.229271      9.268822
  H      -3.291115      3.852417      9.657482
  C      -4.792180     -4.236519      8.292866
  C      -6.079354     -3.991176      7.493824
  C      -5.801412     -3.666347      6.048460
  C      -5.923040     -4.632656      5.041974
  C      -5.670015     -4.312053      3.704666
  C      -5.277556     -3.022380      3.355535
  C      -5.120232     -2.050859      4.353533
  C      -4.702847     -0.670740      3.973192
  O      -4.927691     -0.210154      2.842191
  N      -4.052423      0.094425      4.913558
  C      -3.087027     -0.339156      5.749105
  C      -5.394571     -2.378672      5.686519
  C      -1.795592      8.129685     -0.147426
  C      -1.710506      8.284655      1.377489
  C      -3.015095      7.958317      2.061001
  C      -4.003507      8.936862      2.235287
  C      -5.238708      8.613441      2.803810
  C      -5.506182      7.306495      3.207232
  C      -4.520168      6.318773      3.071183
  C      -4.855963      4.911536      3.487251
  O      -5.903489      4.388703      3.105162
  N      -3.973748      4.232245      4.300822
  C      -2.862944      4.761402      4.867017
  C      -3.285952      6.654482      2.496228
  C     -10.609801     -3.071264      5.613934
  C      -9.159307     -2.992352      5.117273
  C      -8.884544     -1.711422      4.372411
  C      -9.174953     -1.604700      3.004917
  C      -9.009209     -0.392648      2.331967
  C      -8.567353      0.738177      3.019415
  C      -8.237330      0.641067      4.376542
  C      -7.776613      1.856552      5.134645
  O      -8.545835      2.826083      5.270817
  N      -6.488141      1.781081      5.591617
  C      -6.127767      2.599544      6.570160
  C      -8.387516     -0.583481      5.036519
  H      -4.227556     -5.081296      7.871857
  H      -4.140561     -3.349428      8.263809
  H      -5.015795     -4.462968      9.345139
  H      -6.729686     -4.877523      7.549935
  H      -6.639049     -3.158775      7.949690
  H      -6.245127     -5.643408      5.306930
  H      -5.789891     -5.073512      2.931705
  H      -5.098247     -2.744988      2.316575
  H      -2.816925     -1.389450      5.935176
  H      -5.337110     -1.598730      6.448191
  H      -0.833299      8.369756     -0.623233
  H      -2.067319      7.100043     -0.422189
  H      -2.561475      8.799376     -0.564177
  H      -0.918005      7.626198      1.766803
  H      -1.417135      9.317509      1.622945
  H      -3.803548      9.962594      1.915319
  H      -5.999299      9.386751      2.929307
  H      -6.474206      7.034693      3.631243
  H      -2.580697      5.823391      4.861436
  H      -2.523183      5.882436      2.360581
  H     -11.316248     -3.017346      4.771630
  H     -10.834759     -2.234471      6.290904
  H     -10.793105     -4.010330      6.155914
  H      -8.948752     -3.850572      4.460133
  H      -8.474088     -3.079713      5.975239
  H      -9.535748     -2.483484      2.463559
  H      -9.231413     -0.328489      1.264603
  H      -8.451508      1.694750      2.508437
  H      -6.883148      3.110753      7.192527
  H      -8.120015     -0.652968      6.094815
  N      -2.761500      1.821930      3.142517
  H      -2.733382      2.679411      2.586408
  H      -3.489734      1.198479      2.745255
  H      -1.856634      1.351393      3.044366
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.378702005760
  N      -2.480580      0.697386      6.271241
  Mo     -3.561832      2.227286      5.265143
  N      -4.831897      2.842231      6.858549
  C      -4.460599      3.754983      7.927184
  C      -3.430879      3.136287      8.868714
  N      -2.206498      2.768200      8.177545
  C      -1.632573      1.468343      8.450079
  C      -1.360346      0.641412      7.177136
  C      -1.324004      3.860915      7.824921
  C      -1.031706      3.995934      6.307845
  N      -2.219155      3.802195      5.511080
  H      -0.467390      1.037979      6.664172
  H      -1.138779     -0.403629      7.458861
  H      -0.684995      1.546335      9.023839
  H      -2.346447      0.907308      9.069737
  H      -0.586094      4.987142      6.114601
  H      -0.289211      3.240483      6.009991
  H      -1.793188      4.797528      8.158729
  H      -0.352983      3.777321      8.352721
  H      -5.351251      4.048125      8.510056
  H      -4.043635      4.681529      7.492514
  H      -3.864168      2.227433      9.308865
  H      -3.238533      3.848394      9.699002
  C      -4.818450     -4.296298      8.319490
  C      -6.096564     -4.042260      7.506522
  C      -5.802219     -3.708599      6.066634
  C      -5.902664     -4.670463      5.054559
  C      -5.640802     -4.340968      3.721681
  C      -5.263562     -3.045411      3.380696
  C      -5.126564     -2.078263      4.383406
  C      -4.734908     -0.687540      4.010864
  O      -4.969762     -0.222124      2.883865
  N      -4.094927      0.082546      4.956710
  C      -3.123737     -0.349351      5.784030
  C      -5.406259     -2.416107      5.713353
  C      -1.884418      8.072934     -0.196834
  C      -1.768170      8.243288      1.325452
  C      -3.059025      7.927664      2.036676
  C      -4.040133      8.910062      2.218594
  C      -5.266025      8.595945      2.809097
  C      -5.532323      7.294057      3.225217
  C      -4.553767      6.302766      3.081711
  C      -4.889614      4.898004      3.503961
  O      -5.934690      4.372307      3.122949
  N      -4.002498      4.223941      4.313711
  C      -2.884697      4.750812      4.872686
  C      -3.327803      6.630129      2.486842
  C     -10.564543     -3.029439      5.511582
  C      -9.107040     -2.926292      5.040508
  C      -8.834901     -1.633077      4.318741
  C      -9.103968     -1.507002      2.949676
  C      -8.938662     -0.282035      2.300366
  C      -8.516916      0.841124      3.012131
  C      -8.205482      0.723870      4.371117
  C      -7.754959      1.927051      5.156076
  O      -8.524207      2.894724      5.300577
  N      -6.468840      1.838251      5.627152
  C      -6.119156      2.644027      6.620819
  C      -8.357475     -0.512514      5.007604
  H      -4.252713     -5.142051      7.899137
  H      -4.162645     -3.411621      8.302442
  H      -5.054185     -4.527673      9.368329
  H      -6.749917     -4.927361      7.547977
  H      -6.659941     -3.210931      7.961455
  H      -6.217153     -5.685202      5.311087
  H      -5.744886     -5.099286      2.944701
  H      -5.084144     -2.759025      2.343943
  H      -2.849064     -1.399801      5.959433
  H      -5.363136     -1.638789      6.477723
  H      -0.932371      8.306613     -0.694520
  H      -2.162637      7.041181     -0.455649
  H      -2.658400      8.738947     -0.604636
  H      -0.969800      7.586352      1.704503
  H      -1.467231      9.277330      1.554919
  H      -3.842704      9.931395      1.886549
  H      -6.020846      9.372147      2.940142
  H      -6.494488      7.028249      3.663694
  H      -2.592247      5.809661      4.849987
  H      -2.572635      5.854449      2.342672
  H     -11.256718     -2.971522      4.659090
  H     -10.809608     -2.205781      6.196126
  H     -10.746350     -3.977123      6.037580
  H      -8.875827     -3.772086      4.375687
  H      -8.435199     -3.017300      5.906654
  H      -9.446956     -2.379860      2.387876
  H      -9.144001     -0.201838      1.231209
  H      -8.400805      1.806186      2.517735
  H      -6.872292      3.159781      7.238442
  H      -8.106623     -0.598484      6.067524
  N      -2.766295      1.784525      3.191196
  H      -2.709939      2.634449      2.624804
  H      -3.500398      1.172369      2.791427
  H      -1.869561      1.294149      3.118623
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.379770901885
  N      -2.516353      0.687331      6.296684
  Mo     -3.604299      2.212899      5.284618
  N      -4.816505      2.864535      6.910091
  C      -4.434908      3.766839      7.981586
  C      -3.394356      3.140191      8.905464
  N      -2.181580      2.770940      8.197933
  C      -1.609896      1.468162      8.456730
  C      -1.378637      0.630899      7.182200
  C      -1.312378      3.862278      7.813202
  C      -1.048524      3.986200      6.290466
  N      -2.244871      3.785692      5.506876
  H      -0.494348      1.019434      6.646994
  H      -1.159436     -0.415250      7.462567
  H      -0.641140      1.542721      8.997789
  H      -2.306285      0.917005      9.105941
  H      -0.607442      4.976782      6.081051
  H      -0.308591      3.229694      5.987335
  H      -1.780551      4.798773      8.147236
  H      -0.330489      3.789851      8.321031
  H      -5.317668      4.054785      8.579937
  H      -4.021067      4.697767      7.552339
  H      -3.823941      2.229109      9.345686
  H      -3.193594      3.848693      9.737189
  C      -4.847926     -4.344343      8.344226
  C      -6.116703     -4.083680      7.514870
  C      -5.803647     -3.746204      6.079420
  C      -5.883317     -4.706119      5.064306
  C      -5.613382     -4.371443      3.734452
  C      -5.250516     -3.071309      3.397243
  C      -5.132104     -2.106465      4.402517
  C      -4.763160     -0.707822      4.033406
  O      -5.002710     -0.239035      2.909590
  N      -4.135870      0.068146      4.986572
  C      -3.160357     -0.361654      5.810015
  C      -5.416892     -2.450416      5.730931
  C      -1.943720      8.049237     -0.214864
  C      -1.818015      8.223815      1.306476
  C      -3.102505      7.906591      2.025374
  C      -4.083830      8.886994      2.212537
  C      -5.305084      8.571380      2.809380
  C      -5.567265      7.269456      3.226030
  C      -4.589322      6.280057      3.076703
  C      -4.920404      4.872993      3.496020
  O      -5.961135      4.343187      3.109616
  N      -4.031277      4.205302      4.307362
  C      -2.911462      4.729551      4.862672
  C      -3.367233      6.609729      2.476426
  C     -10.516812     -2.975655      5.446938
  C      -9.055681     -2.860251      4.991148
  C      -8.784168     -1.561501      4.279789
  C      -9.039818     -1.424284      2.910622
  C      -8.872625     -0.192003      2.276298
  C      -8.461194      0.926145      3.001259
  C      -8.160464      0.797138      4.359977
  C      -7.715394      1.991186      5.162463
  O      -8.485462      2.951283      5.320979
  N      -6.427443      1.895066      5.643462
  C      -6.099348      2.693754      6.652401
  C      -8.315614     -0.445871      4.981837
  H      -4.280247     -5.192825      7.927858
  H      -4.187112     -3.462340      8.337264
  H      -5.096998     -4.576534      9.390842
  H      -6.774574     -4.966219      7.543406
  H      -6.683477     -3.250821      7.966302
  H      -6.190539     -5.723636      5.315494
  H      -5.702726     -5.128303      2.955709
  H      -5.070040     -2.778541      2.361779
  H      -2.882629     -1.412776      5.976380
  H      -5.388745     -1.673383      6.495558
  H      -0.996848      8.282611     -0.719737
  H      -2.220957      7.016939     -0.469517
  H      -2.721779      8.711583     -0.617640
  H      -1.015635      7.569426      1.678921
  H      -1.518547      9.258603      1.532763
  H      -3.890736      9.908198      1.879397
  H      -6.059856      9.346235      2.944629
  H      -6.526530      7.001678      3.668482
  H      -2.610830      5.785652      4.821785
  H      -2.612759      5.834747      2.327554
  H     -11.200007     -2.917728      4.588237
  H     -10.773561     -2.157593      6.133527
  H     -10.697650     -3.926930      5.966467
  H      -8.812557     -3.700891      4.324171
  H      -8.390581     -2.949998      5.861653
  H      -9.373313     -2.292746      2.336621
  H      -9.067077     -0.101882      1.206713
  H      -8.343129      1.894564      2.514863
  H      -6.856158      3.217734      7.256105
  H      -8.075524     -0.543447      6.041722
  N      -2.781319      1.726636      3.227830
  H      -2.695352      2.562466      2.643537
  H      -3.526447      1.126497      2.830205
  H      -1.895230      1.213668      3.180335
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.381281364630
  N      -2.558323      0.681280      6.326394
  Mo     -3.653184      2.202450      5.304378
  N      -4.798538      2.893858      6.965325
  C      -4.415431      3.783050      8.044436
  C      -3.368126      3.144537      8.953543
  N      -2.167002      2.772349      8.230735
  C      -1.602300      1.465708      8.473941
  C      -1.408493      0.620788      7.196809
  C      -1.311041      3.859010      7.815097
  C      -1.073630      3.973545      6.287152
  N      -2.275576      3.766166      5.512634
  H      -0.529439      1.003340      6.646516
  H      -1.192805     -0.426905      7.474823
  H      -0.614484      1.529946      8.985983
  H      -2.284692      0.925219      9.147957
  H      -0.637040      4.963859      6.062599
  H      -0.335067      3.215487      5.979125
  H      -1.777669      4.795994      8.151324
  H      -0.317806      3.797069      8.301449
  H      -5.294164      4.066618      8.652244
  H      -4.001211      4.718525      7.624187
  H      -3.796448      2.231536      9.392029
  H      -3.160785      3.847988      9.788662
  C      -4.868914     -4.402251      8.347986
  C      -6.129800     -4.130303      7.508115
  C      -5.801327     -3.780852      6.078488
  C      -5.861104     -4.734220      5.054898
  C      -5.585677     -4.387611      3.729177
  C      -5.238560     -3.080639      3.402287
  C      -5.138894     -2.122321      4.415815
  C      -4.792532     -0.716356      4.052846
  O      -5.030684     -0.243803      2.931829
  N      -4.176718      0.063810      5.015651
  C      -3.200545     -0.367508      5.837674
  C      -5.425708     -2.478834      5.741777
  C      -2.003913      8.023798     -0.243638
  C      -1.864282      8.203261      1.276556
  C      -3.141930      7.884335      2.006414
  C      -4.122160      8.863360      2.200286
  C      -5.338173      8.546772      2.805837
  C      -5.596837      7.244757      3.224325
  C      -4.620465      6.256472      3.068018
  C      -4.949569      4.848296      3.486572
  O      -5.987693      4.316827      3.092397
  N      -4.061933      4.183941      4.304625
  C      -2.941804      4.703480      4.858444
  C      -3.403216      6.587530      2.459899
  C     -10.462588     -2.910596      5.415406
  C      -9.001324     -2.792181      4.962503
  C      -8.728931     -1.492148      4.248902
  C      -8.983274     -1.348911      2.880641
  C      -8.814660     -0.112222      2.253344
  C      -8.400827      1.002828      2.981275
  C      -8.098408      0.867263      4.337663
  C      -7.651868      2.053974      5.149093
  O      -8.419162      3.005623      5.322392
  N      -6.365632      1.950283      5.650236
  C      -6.071261      2.744850      6.678044
  C      -8.257000     -0.378990      4.953280
  H      -4.299653     -5.249539      7.929997
  H      -4.203156     -3.523192      8.355099
  H      -5.128444     -4.641124      9.391414
  H      -6.793601     -5.008883      7.519960
  H      -6.697838     -3.298588      7.962840
  H      -6.158454     -5.755999      5.296142
  H      -5.660556     -5.139492      2.944730
  H      -5.056884     -2.776753      2.369407
  H      -2.920364     -1.419873      5.994887
  H      -5.413248     -1.705752      6.511682
  H      -1.063350      8.257849     -0.758701
  H      -2.279966      6.990335     -0.491126
  H      -2.787839      8.680823     -0.642544
  H      -1.056987      7.552193      1.643585
  H      -1.565475      9.238858      1.497677
  H      -3.932632      9.884564      1.864998
  H      -6.092176      9.320758      2.946001
  H      -6.552824      6.976426      3.672777
  H      -2.635802      5.757697      4.803274
  H      -2.650421      5.812798      2.305102
  H     -11.142467     -2.858885      4.555692
  H     -10.724602     -2.090239      6.097903
  H     -10.641648     -3.861609      5.938837
  H      -8.754090     -3.635150      4.298435
  H      -8.336227     -2.875859      5.832871
  H      -9.318087     -2.213880      2.302089
  H      -9.008924     -0.016148      1.184629
  H      -8.280809      1.971990      2.495386
  H      -6.839644      3.272502      7.263234
  H      -8.018667     -0.484934      6.011985
  N      -2.805127      1.658824      3.267078
  H      -2.687023      2.472918      2.656685
  H      -3.558279      1.067674      2.871397
  H      -1.932301      1.125489      3.248790
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.383590067143
  N      -2.588571      0.672023      6.348726
  Mo     -3.697419      2.184633      5.316353
  N      -4.766832      2.919552      7.015070
  C      -4.390416      3.795551      8.103133
  C      -3.335066      3.144704      8.997282
  N      -2.148134      2.769277      8.255036
  C      -1.588404      1.460789      8.483717
  C      -1.428986      0.608050      7.204402
  C      -1.306723      3.849595      7.808560
  C      -1.097277      3.953281      6.274374
  N      -2.303957      3.734940      5.511001
  H      -0.554674      0.987086      6.642661
  H      -1.214126     -0.440183      7.482911
  H      -0.584500      1.513439      8.968783
  H      -2.256829      0.929867      9.178886
  H      -0.666792      4.943805      6.034253
  H      -0.359882      3.193116      5.960914
  H      -1.770368      4.788731      8.148916
  H      -0.299937      3.798503      8.269792
  H      -5.267483      4.076037      8.715409
  H      -3.975999      4.734988      7.691012
  H      -3.760825      2.230265      9.435465
  H      -3.119663      3.843564      9.835468
  C      -4.898489     -4.429539      8.368861
  C      -6.150622     -4.152280      7.517270
  C      -5.805400     -3.800425      6.091405
  C      -5.848759     -4.753974      5.064419
  C      -5.566197     -4.403405      3.740315
  C      -5.229932     -3.091309      3.417696
  C      -5.145945     -2.133071      4.436221
  C      -4.813139     -0.724932      4.072482
  O      -5.048998     -0.255237      2.953378
  N      -4.206743      0.059507      5.041948
  C      -3.227458     -0.375031      5.863213
  C      -5.435941     -2.494009      5.761200
  C      -2.055148      8.020354     -0.239522
  C      -1.919274      8.199453      1.280765
  C      -3.196830      7.865394      2.005865
  C      -4.186581      8.836219      2.200276
  C      -5.401013      8.507183      2.803218
  C      -5.648891      7.200406      3.219087
  C      -4.663337      6.219698      3.060723
  C      -4.983966      4.808135      3.478150
  O      -6.021949      4.275020      3.078452
  N      -4.095637      4.144530      4.302304
  C      -2.976872      4.662628      4.847020
  C      -3.447747      6.562589      2.455422
  C     -10.411872     -2.814717      5.398191
  C      -8.955602     -2.722885      4.925572
  C      -8.668887     -1.426583      4.201573
  C      -8.935821     -1.277272      2.835409
  C      -8.754685     -0.041341      2.208934
  C      -8.315606      1.067116      2.932161
  C      -7.999556      0.925270      4.284439
  C      -7.544135      2.101413      5.100922
  O      -8.307656      3.040704      5.295240
  N      -6.261249      1.993280      5.632767
  C      -6.021375      2.781432      6.688959
  C      -8.169606     -0.319784      4.900268
  H      -4.326137     -5.276649      7.956167
  H      -4.229071     -3.552845      8.384412
  H      -5.168897     -4.668199      9.410571
  H      -6.820930     -5.025614      7.517387
  H      -6.720062     -3.319375      7.969696
  H      -6.139606     -5.778161      5.301858
  H      -5.628881     -5.155152      2.953533
  H      -5.043555     -2.783216      2.385998
  H      -2.942985     -1.428286      6.011885
  H      -5.436387     -1.721359      6.534202
  H      -1.116417      8.264812     -0.753028
  H      -2.319564      6.983199     -0.486880
  H      -2.845706      8.668046     -0.641042
  H      -1.105593      7.556071      1.649432
  H      -1.631629      9.238414      1.504994
  H      -4.004901      9.861355      1.867816
  H      -6.162637      9.275167      2.944172
  H      -6.603729      6.923662      3.666367
  H      -2.674483      5.718252      4.781691
  H      -2.686568      5.793432      2.300936
  H     -11.102224     -2.758377      4.546114
  H     -10.654685     -1.984859      6.080250
  H     -10.597014     -3.762641      5.930108
  H      -8.729807     -3.575401      4.262102
  H      -8.277220     -2.811296      5.788275
  H      -9.292081     -2.134957      2.258417
  H      -8.960561      0.059900      1.142532
  H      -8.188347      2.034289      2.442308
  H      -6.814548      3.302345      7.247268
  H      -7.924458     -0.432969      5.957211
  N      -2.849155      1.571232      3.288969
  H      -2.703471      2.356183      2.644987
  H      -3.612367      0.986220      2.899755
  H      -1.990729      1.019555      3.293421
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.385568475979
  N      -2.618616      0.663724      6.369648
  Mo     -3.741848      2.167709      5.327108
  N      -4.734313      2.943209      7.060644
  C      -4.366741      3.805967      8.158342
  C      -3.304000      3.143340      9.038400
  N      -2.130877      2.765559      8.277674
  C      -1.576642      1.455509      8.492299
  C      -1.450253      0.595718      7.211341
  C      -1.304357      3.839268      7.801830
  C      -1.121838      3.932461      6.262087
  N      -2.332625      3.703454      5.509514
  H      -0.580202      0.971529      6.639377
  H      -1.236199     -0.453032      7.490465
  H      -0.558170      1.495898      8.951369
  H      -2.231352      0.933831      9.207035
  H      -0.697508      4.923080      6.006852
  H      -0.385486      3.170088      5.943513
  H      -1.764912      4.780708      8.146380
  H      -0.284869      3.798591      8.237975
  H      -5.243160      4.083056      8.773682
  H      -3.951981      4.749445      7.754901
  H      -3.727203      2.227235      9.475720
  H      -3.081552      3.837471      9.879973
  C      -4.929774     -4.453525      8.388735
  C      -6.172826     -4.170955      7.525376
  C      -5.810593     -3.816938      6.103442
  C      -5.837736     -4.770879      5.073359
  C      -5.547865     -4.416677      3.750812
  C      -5.222075     -3.099622      3.432169
  C      -5.153598     -2.141226      4.455550
  C      -4.833421     -0.731436      4.090540
  O      -5.066573     -0.264957      2.973321
  N      -4.236303      0.057077      5.066602
  C      -3.254129     -0.381170      5.887205
  C      -5.446891     -2.506203      5.779605
  C      -2.103919      8.019426     -0.232640
  C      -1.973498      8.197767      1.287866
  C      -3.251562      7.847757      2.006661
  C      -4.251432      8.809942      2.200842
  C      -5.464650      8.467812      2.799995
  C      -5.701477      7.156064      3.212903
  C      -4.706119      6.183343      3.053160
  C      -5.018189      4.768369      3.469438
  O      -6.056220      4.233856      3.063982
  N      -4.129496      4.105061      4.300095
  C      -3.012212      4.621440      4.835801
  C      -3.491862      6.538622      2.451790
  C     -10.358185     -2.717056      5.387677
  C      -8.908659     -2.654746      4.892109
  C      -8.607044     -1.363169      4.156101
  C      -8.888913     -1.207748      2.792534
  C      -8.694469      0.026607      2.165735
  C      -8.227265      1.127717      2.882563
  C      -7.895444      0.979574      4.230094
  C      -7.429548      2.144936      5.050386
  O      -8.189050      3.071057      5.265892
  N      -6.150496      2.032540      5.613116
  C      -5.968542      2.814306      6.695149
  C      -8.077464     -0.263569      4.847258
  H      -4.354263     -5.300391      7.981664
  H      -4.256791     -3.579259      8.412808
  H      -5.211247     -4.691805      9.428621
  H      -6.849655     -5.038756      7.513637
  H      -6.743608     -3.336801      7.975372
  H      -6.122337     -5.797326      5.307304
  H      -5.598503     -5.168440      2.961897
  H      -5.030622     -2.787700      2.401643
  H      -2.965562     -1.435331      6.027274
  H      -5.460177     -1.733947      6.555617
  H      -1.166614      8.274853     -0.743468
  H      -2.355946      6.978553     -0.480330
  H      -2.900824      8.657475     -0.637657
  H      -1.153609      7.562383      1.659093
  H      -1.697751      9.240112      1.515803
  H      -4.077692      9.839210      1.871600
  H      -6.234384      9.229459      2.941178
  H      -6.655424      6.870520      3.658229
  H      -2.713934      5.678612      4.761132
  H      -2.721685      5.775399      2.298334
  H     -11.060858     -2.655079      4.544871
  H     -10.578692     -1.877116      6.069227
  H     -10.549545     -3.661359      5.929036
  H      -8.707543     -3.517303      4.229461
  H      -8.215140     -2.749025      5.745534
  H      -9.269076     -2.057412      2.218500
  H      -8.913863      0.133053      1.102141
  H      -8.092607      2.092438      2.387921
  H      -6.786793      3.328057      7.224116
  H      -7.823949     -0.383895      5.902088
  N      -2.897353      1.479757      3.311641
  H      -2.724783      2.231578      2.633431
  H      -3.670938      0.900643      2.930079
  H      -2.054212      0.910554      3.339459
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.386016693441
  N      -2.623306      0.662256      6.379055
  Mo     -3.748526      2.161228      5.328735
  N      -4.732670      2.946406      7.065810
  C      -4.366572      3.805557      8.166533
  C      -3.302807      3.141327      9.045270
  N      -2.130367      2.766662      8.281012
  C      -1.571723      1.459415      8.496049
  C      -1.451190      0.596006      7.216106
  C      -1.309388      3.842176      7.802225
  C      -1.130002      3.932877      6.261219
  N      -2.340230      3.698251      5.509090
  H      -0.583420      0.971616      6.640442
  H      -1.234885     -0.452100      7.496364
  H      -0.550517      1.502554      8.948953
  H      -2.220823      0.938853      9.216288
  H      -0.709257      4.923993      6.002474
  H      -0.391378      3.171294      5.943422
  H      -1.773025      4.783042      8.146817
  H      -0.287821      3.806271      8.235927
  H      -5.243678      4.082811      8.781362
  H      -3.951254      4.749564      7.764928
  H      -3.724055      2.223680      9.480759
  H      -3.081041      3.833929      9.888940
  C      -4.919531     -4.477461      8.392870
  C      -6.160592     -4.200924      7.525305
  C      -5.794682     -3.839186      6.106368
  C      -5.805639     -4.790358      5.074165
  C      -5.508665     -4.430366      3.754916
  C      -5.192126     -3.110081      3.441554
  C      -5.142183     -2.153759      4.466950
  C      -4.834126     -0.741851      4.102958
  O      -5.066511     -0.279738      2.983742
  N      -4.239483      0.051474      5.077505
  C      -3.256118     -0.383910      5.899369
  C      -5.442292     -2.524441      5.787997
  C      -2.102666      8.021383     -0.228943
  C      -1.978470      8.195572      1.291800
  C      -3.258699      7.840130      2.004305
  C      -4.262699      8.799502      2.196547
  C      -5.477269      8.452611      2.790552
  C      -5.711311      7.138840      3.200461
  C      -4.711798      6.168811      3.042376
  C      -5.021379      4.752343      3.457525
  O      -6.057466      4.215738      3.048753
  N      -4.134913      4.091352      4.293343
  C      -3.019524      4.610597      4.827415
  C      -3.496333      6.528681      2.445966
  C     -10.356820     -2.687572      5.391729
  C      -8.912050     -2.623344      4.880299
  C      -8.618658     -1.329336      4.143540
  C      -8.918884     -1.167085      2.782992
  C      -8.732122      0.069679      2.158398
  C      -8.251765      1.165542      2.873236
  C      -7.901421      1.010589      4.216889
  C      -7.424709      2.169919      5.037103
  O      -8.178960      3.097054      5.256497
  N      -6.145790      2.048957      5.606431
  C      -5.965675      2.827154      6.692373
  C      -8.077921     -0.233915      4.832552
  H      -4.335824     -5.318192      7.985726
  H      -4.253086     -3.598882      8.423303
  H      -5.203551     -4.721218      9.430430
  H      -6.830947     -5.073081      7.507313
  H      -6.739332     -3.372690      7.976100
  H      -6.081098     -5.819319      5.304225
  H      -5.544926     -5.180251      2.964734
  H      -4.992562     -2.794041      2.413960
  H      -2.964665     -1.437375      6.040340
  H      -5.469062     -1.754848      6.565804
  H      -1.164143      8.280225     -0.735496
  H      -2.351373      6.980454     -0.480647
  H      -2.899462      8.658631     -0.634793
  H      -1.158157      7.561131      1.663829
  H      -1.706361      9.238126      1.524406
  H      -4.090826      9.830264      1.870022
  H      -6.250094      9.212091      2.930458
  H      -6.666115      6.850044      3.642384
  H      -2.722673      5.668067      4.747156
  H      -2.722088      5.767811      2.294618
  H     -11.069135     -2.624296      4.556057
  H     -10.572082     -1.849678      6.078047
  H     -10.540691     -3.633813      5.933298
  H      -8.716554     -3.484458      4.213355
  H      -8.208690     -2.718852      5.726818
  H      -9.308509     -2.012502      2.210084
  H      -8.966779      0.181570      1.097594
  H      -8.122342      2.131629      2.379526
  H      -6.785416      3.343183      7.218866
  H      -7.810037     -0.359853      5.884952
  N      -2.893576      1.453990      3.323091
  H      -2.702394      2.198624      2.642643
  H      -3.669317      0.882456      2.933596
  H      -2.059133      0.873716      3.363194
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.386490492173
  N      -2.622345      0.664678      6.394368
  Mo     -3.753236      2.159718      5.342441
  N      -4.722056      2.953662      7.088138
  C      -4.358272      3.805448      8.194291
  C      -3.290614      3.136021      9.065639
  N      -2.121651      2.767718      8.292204
  C      -1.555035      1.463843      8.502285
  C      -1.443676      0.599579      7.220894
  C      -1.307626      3.845934      7.812462
  C      -1.134257      3.935633      6.269778
  N      -2.345221      3.695330      5.521283
  H      -0.581170      0.978670      6.640080
  H      -1.220936     -0.447042      7.500410
  H      -0.530646      1.510189      8.946102
  H      -2.194943      0.940791      9.227652
  H      -0.716983      4.927711      6.008489
  H      -0.394827      3.174223      5.950098
  H      -1.773688      4.785873      8.160418
  H      -0.282367      3.814735      8.240516
  H      -5.234990      4.080235      8.809840
  H      -3.944635      4.751954      7.796649
  H      -3.708102      2.215461      9.497609
  H      -3.066745      3.823708      9.913142
  C      -4.882956     -4.519538      8.399010
  C      -6.135206     -4.221497      7.560858
  C      -5.793303     -3.848501      6.138331
  C      -5.827477     -4.795215      5.096960
  C      -5.551383     -4.428685      3.774443
  C      -5.232372     -3.105971      3.467813
  C      -5.159894     -2.152827      4.502034
  C      -4.851149     -0.740817      4.136340
  O      -5.100407     -0.281395      3.022638
  N      -4.245804      0.054648      5.102069
  C      -3.255075     -0.380775      5.920180
  C      -5.439930     -2.529926      5.826135
  C      -2.153617      8.016593     -0.261135
  C      -2.006273      8.183218      1.258226
  C      -3.278840      7.828352      1.988790
  C      -4.279102      8.789061      2.194985
  C      -5.487285      8.442837      2.805014
  C      -5.717973      7.128623      3.218092
  C      -4.720725      6.157339      3.047050
  C      -5.028302      4.742314      3.469044
  O      -6.068094      4.206356      3.064792
  N      -4.141107      4.080348      4.306381
  C      -3.026674      4.601456      4.831363
  C      -3.512572      6.515747      2.433636
  C     -10.376675     -2.651412      5.320544
  C      -8.925851     -2.599859      4.833894
  C      -8.603987     -1.305894      4.104208
  C      -8.884599     -1.137174      2.741448
  C      -8.677498      0.100558      2.123888
  C      -8.195705      1.191402      2.847892
  C      -7.862231      1.028988      4.193587
  C      -7.390528      2.182530      5.023579
  O      -8.140367      3.111006      5.241857
  N      -6.120414      2.057689      5.614983
  C      -5.952420      2.834083      6.706661
  C      -8.057847     -0.216796      4.802555
  H      -4.315981     -5.359565      7.973693
  H      -4.207968     -3.648292      8.426115
  H      -5.150090     -4.771651      9.438444
  H      -6.814344     -5.087309      7.547752
  H      -6.695774     -3.393682      8.030938
  H      -6.104109     -5.825641      5.323257
  H      -5.605922     -5.175440      2.976844
  H      -5.047476     -2.785325      2.438214
  H      -2.961100     -1.434061      6.059859
  H      -5.449903     -1.764236      6.612887
  H      -1.221226      8.274137     -0.781188
  H      -2.410147      6.978231     -0.511074
  H      -2.953066      8.657693     -0.655015
  H      -1.183217      7.545348      1.618384
  H      -1.727406      9.223426      1.489988
  H      -4.109300      9.820246      1.866098
  H      -6.257869      9.203318      2.955402
  H      -6.667786      6.841381      3.673381
  H      -2.733855      5.660106      4.746574
  H      -2.740768      5.754150      2.271986
  H     -11.072678     -2.581564      4.475071
  H     -10.595199     -1.810722      6.003983
  H     -10.579129     -3.599039      5.856657
  H      -8.728516     -3.464410      4.170620
  H      -8.239743     -2.701139      5.690512
  H      -9.277489     -1.977531      2.161471
  H      -8.898926      0.217525      1.061660
  H      -8.051315      2.158992      2.359690
  H      -6.780371      3.345273      7.228383
  H      -7.804697     -0.348188      5.857195
  N      -2.897625      1.433414      3.340474
  H      -2.679740      2.171737      2.662388
  H      -3.679957      0.878403      2.935868
  H      -2.077827      0.832409      3.389167
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.387085450045
  N      -2.616454      0.667138      6.404007
  Mo     -3.751043      2.155831      5.345438
  N      -4.723849      2.952427      7.093760
  C      -4.358097      3.798456      8.203865
  C      -3.285460      3.127573      9.069152
  N      -2.115931      2.769354      8.289488
  C      -1.534965      1.471925      8.499548
  C      -1.429330      0.606580      7.218047
  C      -1.308618      3.854049      7.813444
  C      -1.137499      3.944133      6.270194
  N      -2.348746      3.697261      5.524908
  H      -0.574193      0.990016      6.630163
  H      -1.197677     -0.438248      7.496288
  H      -0.508742      1.528839      8.934856
  H      -2.163331      0.944165      9.230266
  H      -0.725509      4.937653      6.007916
  H      -0.395485      3.185253      5.949663
  H      -1.779392      4.791846      8.163218
  H      -0.281748      3.827942      8.240752
  H      -5.233955      4.069284      8.821572
  H      -3.948375      4.747703      7.809054
  H      -3.697715      2.202963      9.496317
  H      -3.061383      3.810523      9.920806
  C      -4.913494     -4.547437      8.412439
  C      -6.156718     -4.238561      7.566164
  C      -5.801759     -3.861849      6.147660
  C      -5.823004     -4.809343      5.107856
  C      -5.529399     -4.442648      3.789467
  C      -5.206709     -3.118887      3.486273
  C      -5.149389     -2.163962      4.519478
  C      -4.840768     -0.751640      4.152331
  O      -5.094400     -0.296806      3.037123
  N      -4.239610      0.049030      5.115630
  C      -3.244805     -0.380511      5.934234
  C      -5.445943     -2.541498      5.839275
  C      -2.167544      8.024948     -0.275048
  C      -2.012614      8.183424      1.243879
  C      -3.282786      7.823980      1.979196
  C      -4.284170      8.783423      2.192868
  C      -5.490410      8.433358      2.806957
  C      -5.717634      7.116642      3.216853
  C      -4.718430      6.146594      3.038494
  C      -5.023356      4.730269      3.459698
  O      -6.059458      4.191438      3.050028
  N      -4.140727      4.069747      4.303420
  C      -3.029132      4.596415      4.826624
  C      -3.512495      6.508438      2.420997
  C     -10.350459     -2.655522      5.311236
  C      -8.906578     -2.588028      4.801908
  C      -8.605379     -1.281996      4.082892
  C      -8.908908     -1.097804      2.725222
  C      -8.717926      0.147564      2.117842
  C      -8.229016      1.231366      2.847024
  C      -7.875587      1.054772      4.187205
  C      -7.402682      2.200724      5.023965
  O      -8.148895      3.133134      5.244088
  N      -6.138324      2.066276      5.624998
  C      -5.957721      2.837963      6.716637
  C      -8.055113     -0.198519      4.786491
  H      -4.346994     -5.387279      7.988698
  H      -4.235023     -3.680422      8.448744
  H      -5.190537     -4.803122      9.448092
  H      -6.838662     -5.101512      7.545809
  H      -6.716905     -3.411011      8.035028
  H      -6.101206     -5.840656      5.332508
  H      -5.572355     -5.190226      2.992771
  H      -5.005354     -2.799181      2.460543
  H      -2.943843     -1.431650      6.074526
  H      -5.465621     -1.776179      6.625795
  H      -1.237252      8.286648     -0.798758
  H      -2.424429      6.986917     -0.528388
  H      -2.970024      8.667556     -0.662051
  H      -1.187209      7.544006      1.597737
  H      -1.733233      9.223047      1.479307
  H      -4.116529      9.816478      1.866592
  H      -6.262054      9.192768      2.963292
  H      -6.665741      6.827094      3.675898
  H      -2.738697      5.655595      4.736059
  H      -2.738897      5.748349      2.254170
  H     -11.061978     -2.578910      4.476287
  H     -10.565571     -1.825662      6.010317
  H     -10.536416     -3.612207      5.838225
  H      -8.711940     -3.442950      4.124402
  H      -8.205553     -2.695151      5.648843
  H      -9.306368     -1.932718      2.141262
  H      -8.956654      0.275502      1.059863
  H      -8.095859      2.205215      2.367891
  H      -6.782846      3.346839      7.246766
  H      -7.785363     -0.339816      5.837302
  N      -2.880349      1.421763      3.354697
  H      -2.633550      2.157776      2.685058
  H      -3.661272      0.881347      2.930011
  H      -2.075061      0.803523      3.417188
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.387491741898
  N      -2.605721      0.663225      6.412295
  Mo     -3.746528      2.144909      5.352480
  N      -4.720624      2.955131      7.096739
  C      -4.350917      3.799878      8.206161
  C      -3.273169      3.128564      9.065062
  N      -2.105563      2.774163      8.280168
  C      -1.511976      1.482187      8.492143
  C      -1.411368      0.611395      7.213844
  C      -1.306195      3.863307      7.800701
  C      -1.140037      3.949405      6.257074
  N      -2.352219      3.693388      5.519085
  H      -0.564568      0.998057      6.617214
  H      -1.168738     -0.429847      7.495779
  H      -0.484627      1.548882      8.919440
  H      -2.129947      0.951940      9.228895
  H      -0.732709      4.944161      5.992326
  H      -0.396929      3.192127      5.935860
  H      -1.780688      4.799747      8.149892
  H      -0.277350      3.845185      8.224354
  H      -5.224203      4.068893      8.826749
  H      -3.945894      4.750917      7.810816
  H      -3.681565      2.202524      9.492366
  H      -3.045671      3.809603      9.917115
  C      -4.871891     -4.556619      8.429854
  C      -6.124838     -4.258757      7.597353
  C      -5.788257     -3.876535      6.176061
  C      -5.811513     -4.824099      5.135833
  C      -5.525046     -4.457167      3.815606
  C      -5.207104     -3.133320      3.512608
  C      -5.150248     -2.176756      4.546629
  C      -4.837199     -0.766004      4.178138
  O      -5.087595     -0.316606      3.059251
  N      -4.236919      0.037207      5.136707
  C      -3.233194     -0.386894      5.950207
  C      -5.441510     -2.554259      5.867098
  C      -2.146470      8.009922     -0.244421
  C      -2.017668      8.179882      1.275293
  C      -3.295932      7.809679      1.989033
  C      -4.308533      8.762136      2.187607
  C      -5.519245      8.403046      2.786346
  C      -5.739799      7.084235      3.195711
  C      -4.729957      6.120882      3.029470
  C      -5.028031      4.703120      3.450563
  O      -6.058314      4.157307      3.035856
  N      -4.145613      4.046574      4.297872
  C      -3.038521      4.583699      4.815014
  C      -3.519241      6.491113      2.427869
  C     -10.366383     -2.635235      5.260021
  C      -8.925982     -2.564438      4.745156
  C      -8.624513     -1.248226      4.046360
  C      -8.940417     -1.040728      2.693610
  C      -8.750340      0.212812      2.104279
  C      -8.250539      1.282606      2.847868
  C      -7.887638      1.083320      4.183534
  C      -7.416451      2.217313      5.035961
  O      -8.163000      3.148072      5.269931
  N      -6.147239      2.077928      5.630382
  C      -5.956319      2.846329      6.721093
  C      -8.064903     -0.178526      4.764850
  H      -4.300546     -5.388934      7.999767
  H      -4.203492     -3.682500      8.462923
  H      -5.137030     -4.817927      9.466324
  H      -6.795433     -5.130593      7.583801
  H      -6.688643     -3.438575      8.072938
  H      -6.082309     -5.856234      5.362266
  H      -5.567082     -5.205520      3.018225
  H      -5.003441     -2.815059      2.486730
  H      -2.928174     -1.436581      6.093390
  H      -5.457198     -1.790171      6.655856
  H      -1.210461      8.282661     -0.752301
  H      -2.385260      6.963706     -0.497877
  H      -2.952971      8.640902     -0.648036
  H      -1.189971      7.550703      1.646822
  H      -1.753967      9.226377      1.511269
  H      -4.144836      9.797158      1.863465
  H      -6.299326      9.157125      2.932069
  H      -6.691017      6.788248      3.643700
  H      -2.754191      5.643972      4.716471
  H      -2.735265      5.736498      2.273746
  H     -11.083015     -2.545178      4.429453
  H     -10.575349     -1.815234      5.972358
  H     -10.551388     -3.598628      5.773139
  H      -8.737090     -3.409463      4.053480
  H      -8.221217     -2.684715      5.588288
  H      -9.347700     -1.864186      2.099537
  H      -8.999158      0.358739      1.050010
  H      -8.118300      2.264183      2.384471
  H      -6.778983      3.357709      7.253308
  H      -7.787306     -0.336240      5.812323
  N      -2.894318      1.408028      3.354335
  H      -2.637238      2.142690      2.685181
  H      -3.684122      0.878466      2.929304
  H      -2.098812      0.776748      3.410717
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.387766922613
  N      -2.612671      0.660929      6.403811
  Mo     -3.757836      2.138472      5.339363
  N      -4.727587      2.956442      7.086287
  C      -4.360018      3.792800      8.202560
  C      -3.281818      3.114768      9.057512
  N      -2.111417      2.766720      8.273472
  C      -1.512804      1.476168      8.479998
  C      -1.414741      0.609760      7.197724
  C      -1.314430      3.857216      7.795374
  C      -1.147250      3.941153      6.251583
  N      -2.358987      3.683317      5.515427
  H      -0.572334      1.002173      6.598990
  H      -1.164096     -0.430442      7.476895
  H      -0.484717      1.543511      8.903695
  H      -2.126064      0.940678      9.217103
  H      -0.740164      4.936404      5.986602
  H      -0.403889      3.183295      5.931310
  H      -1.789788      4.794041      8.144415
  H      -0.284861      3.842021      8.218136
  H      -5.234627      4.056013      8.823222
  H      -3.957319      4.747908      7.814650
  H      -3.689915      2.185051      9.477168
  H      -3.056176      3.788361      9.915951
  C      -4.866887     -4.530692      8.460682
  C      -6.123238     -4.243021      7.628929
  C      -5.791948     -3.868922      6.203805
  C      -5.807464     -4.826246      5.174158
  C      -5.521795     -4.469604      3.850396
  C      -5.211971     -3.146989      3.535362
  C      -5.163138     -2.180126      4.560277
  C      -4.844626     -0.773612      4.180519
  O      -5.093985     -0.333610      3.056800
  N      -4.245072      0.032749      5.134905
  C      -3.237211     -0.388871      5.944646
  C      -5.453626     -2.547112      5.882899
  C      -2.131373      8.049247     -0.235710
  C      -2.005372      8.197158      1.285663
  C      -3.285968      7.817519      1.993987
  C      -4.299322      8.768184      2.206617
  C      -5.510442      8.401243      2.803427
  C      -5.729935      7.076682      3.197993
  C      -4.718735      6.114829      3.016937
  C      -5.015718      4.693200      3.426096
  O      -6.044405      4.151200      3.001606
  N      -4.144982      4.032740      4.283867
  C      -3.039717      4.570839      4.805482
  C      -3.508310      6.492020      2.416336
  C     -10.326549     -2.655007      5.263239
  C      -8.900012     -2.572420      4.706809
  C      -8.623954     -1.244139      4.017966
  C      -8.979752     -1.018038      2.675864
  C      -8.806118      0.241982      2.096241
  C      -8.288047      1.302473      2.840753
  C      -7.891564      1.086476      4.165909
  C      -7.417280      2.212372      5.023280
  O      -8.166294      3.140254      5.271223
  N      -6.153057      2.071259      5.621487
  C      -5.962361      2.839416      6.712402
  C      -8.048440     -0.182971      4.736816
  H      -4.290091     -5.361640      8.034125
  H      -4.204216     -3.652385      8.489341
  H      -5.129352     -4.788915      9.499009
  H      -6.787990     -5.118959      7.623833
  H      -6.690315     -3.422860      8.101107
  H      -6.070259     -5.857992      5.412031
  H      -5.556710     -5.225378      3.060808
  H      -5.004322     -2.838091      2.508077
  H      -2.929755     -1.438183      6.088493
  H      -5.472388     -1.777781      6.665550
  H      -1.193614      8.328690     -0.738829
  H      -2.370555      7.006723     -0.503576
  H      -2.936400      8.686574     -0.631746
  H      -1.178594      7.562594      1.650446
  H      -1.741800      9.240208      1.536413
  H      -4.135183      9.808149      1.895684
  H      -6.291418      9.154050      2.960586
  H      -6.680828      6.776008      3.646388
  H      -2.754008      5.630663      4.705550
  H      -2.722308      5.739410      2.253434
  H     -11.070708     -2.556668      4.452959
  H     -10.519851     -1.844936      5.993648
  H     -10.490642     -3.626480      5.769148
  H      -8.726086     -3.407395      3.997284
  H      -8.168375     -2.701144      5.531188
  H      -9.402815     -1.833776      2.082391
  H      -9.084286      0.400999      1.050016
  H      -8.169240      2.290422      2.387376
  H      -6.789613      3.343234      7.246280
  H      -7.742369     -0.352797      5.776458
  N      -2.903572      1.392197      3.346159
  H      -2.631240      2.118875      2.672350
  H      -3.691038      0.864398      2.915964
  H      -2.116061      0.753896      3.411751
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.387977802776
  N      -2.593858      0.659819      6.419872
  Mo     -3.743431      2.133374      5.357603
  N      -4.723312      2.955152      7.094739
  C      -4.351299      3.783891      8.215800
  C      -3.271365      3.103119      9.064349
  N      -2.099024      2.766959      8.278724
  C      -1.486134      1.482940      8.483992
  C      -1.388152      0.618494      7.201013
  C      -1.309820      3.865229      7.803139
  C      -1.144207      3.951573      6.260534
  N      -2.357110      3.687305      5.530435
  H      -0.555077      1.018439      6.594553
  H      -1.123126     -0.418358      7.478523
  H      -0.457928      1.562202      8.902755
  H      -2.089643      0.940239      9.224047
  H      -0.743187      4.949133      5.997850
  H      -0.397469      3.199643      5.938234
  H      -1.791369      4.797897      8.152391
  H      -0.280583      3.858346      8.226724
  H      -5.225792      4.038930      8.839667
  H      -3.953555      4.743653      7.834426
  H      -3.676702      2.168708      9.475908
  H      -3.045881      3.769150      9.928688
  C      -4.872269     -4.535471      8.479767
  C      -6.126941     -4.240491      7.647348
  C      -5.793444     -3.868684      6.222106
  C      -5.817672     -4.829669      5.196137
  C      -5.526309     -4.478329      3.872158
  C      -5.202048     -3.157690      3.555052
  C      -5.147160     -2.186189      4.576548
  C      -4.817180     -0.782595      4.194754
  O      -5.069459     -0.343324      3.072312
  N      -4.227294      0.023475      5.153242
  C      -3.209803     -0.392714      5.955110
  C      -5.442143     -2.548385      5.898464
  C      -2.166279      8.029609     -0.263586
  C      -2.025827      8.170630      1.256976
  C      -3.300556      7.794596      1.979101
  C      -4.307537      8.747602      2.206853
  C      -5.512083      8.382745      2.819447
  C      -5.730237      7.058831      3.216505
  C      -4.724270      6.094888      3.020656
  C      -5.017954      4.674652      3.435910
  O      -6.045741      4.127705      3.013684
  N      -4.143619      4.017480      4.295252
  C      -3.041128      4.567655      4.814822
  C      -3.521889      6.469128      2.402246
  C     -10.326953     -2.665584      5.196193
  C      -8.900110     -2.559477      4.643863
  C      -8.632808     -1.215898      3.981673
  C      -8.992640     -0.966662      2.645524
  C      -8.819865      0.302668      2.085674
  C      -8.302801      1.351516      2.847687
  C      -7.905721      1.112678      4.168392
  C      -7.428437      2.224628      5.041089
  O      -8.174905      3.153973      5.298157
  N      -6.168552      2.073330      5.634456
  C      -5.962181      2.841338      6.722624
  C      -8.059821     -0.166413      4.718200
  H      -4.297756     -5.367741      8.052528
  H      -4.206184     -3.659563      8.511321
  H      -5.137766     -4.795495      9.517298
  H      -6.793777     -5.114861      7.643491
  H      -6.690876     -3.418671      8.119244
  H      -6.092105     -5.860720      5.437240
  H      -5.568328     -5.236953      3.084674
  H      -4.991255     -2.854759      2.527844
  H      -2.893625     -1.438992      6.095598
  H      -5.455541     -1.778002      6.679067
  H      -1.231436      8.303417     -0.774349
  H      -2.416352      6.992161     -0.532821
  H      -2.967808      8.674375     -0.650628
  H      -1.199840      7.531653      1.613472
  H      -1.754348      9.210192      1.507904
  H      -4.143627      9.787350      1.895295
  H      -6.288627      9.137113      2.987982
  H      -6.675397      6.761070      3.678931
  H      -2.761747      5.628416      4.710425
  H      -2.740255      5.715501      2.229111
  H     -11.070650     -2.558266      4.387743
  H     -10.528726     -1.870627      5.940971
  H     -10.484418     -3.648320      5.682818
  H      -8.717766     -3.378927      3.919400
  H      -8.170639     -2.698032      5.467755
  H      -9.415550     -1.773806      2.040503
  H      -9.098809      0.478084      1.043110
  H      -8.181463      2.347441      2.413267
  H      -6.786026      3.347185      7.260144
  H      -7.749200     -0.352747      5.753253
  N      -2.899255      1.401602      3.358941
  H      -2.624101      2.128340      2.685781
  H      -3.687434      0.875798      2.932587
  H      -2.115839      0.758323      3.420350
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.388154006874
  N      -2.609213      0.666777      6.422030
  Mo     -3.758456      2.141203      5.359667
  N      -4.731730      2.968830      7.094966
  C      -4.355135      3.793060      8.218467
  C      -3.277777      3.107827      9.065680
  N      -2.104912      2.772474      8.282468
  C      -1.495229      1.486836      8.484620
  C      -1.400844      0.624933      7.199806
  C      -1.315108      3.869428      7.803757
  C      -1.151385      3.952903      6.260699
  N      -2.366825      3.691192      5.533446
  H      -0.569695      1.025369      6.590543
  H      -1.133641     -0.411943      7.475540
  H      -0.465697      1.562990      8.901942
  H      -2.098684      0.944113      9.225486
  H      -0.749075      4.949649      5.995585
  H      -0.405952      3.199487      5.938593
  H      -1.795519      4.803419      8.151208
  H      -0.286072      3.862792      8.227501
  H      -5.229135      4.045956      8.844676
  H      -3.957114      4.753845      7.840359
  H      -3.685630      2.172339      9.473078
  H      -3.052990      3.769879      9.933535
  C      -4.819302     -4.547019      8.463646
  C      -6.088518     -4.256115      7.652728
  C      -5.779890     -3.873607      6.225388
  C      -5.812396     -4.829470      5.194667
  C      -5.541688     -4.470086      3.868435
  C      -5.228586     -3.146954      3.554480
  C      -5.164574     -2.180023      4.580340
  C      -4.841619     -0.774890      4.201393
  O      -5.097302     -0.336216      3.080041
  N      -4.246350      0.030798      5.157924
  C      -3.224303     -0.385680      5.953985
  C      -5.440711     -2.550060      5.904169
  C      -2.120733      8.000930     -0.249361
  C      -2.004741      8.164727      1.271630
  C      -3.287946      7.790774      1.976784
  C      -4.298722      8.743881      2.184139
  C      -5.508893      8.381476      2.783992
  C      -5.729727      7.060012      3.187410
  C      -4.721452      6.095645      3.009340
  C      -5.020027      4.677534      3.426863
  O      -6.042859      4.128337      2.995630
  N      -4.151197      4.021335      4.293236
  C      -3.046429      4.571510      4.813001
  C      -3.512534      6.467229      2.405101
  C     -10.313700     -2.686758      5.187953
  C      -8.892434     -2.565153      4.626015
  C      -8.638994     -1.212944      3.978559
  C      -9.014964     -0.949144      2.650155
  C      -8.852542      0.326958      2.102980
  C      -8.334018      1.369373      2.872358
  C      -7.923439      1.116828      4.186007
  C      -7.446852      2.223941      5.065213
  O      -8.193486      3.151864      5.325142
  N      -6.185131      2.073253      5.650632
  C      -5.971764      2.847005      6.732762
  C      -8.063847     -0.169857      4.721584
  H      -4.245131     -5.371133      8.021109
  H      -4.159664     -3.665947      8.493148
  H      -5.067212     -4.817870      9.502340
  H      -6.748315     -5.135842      7.653258
  H      -6.650745     -3.441459      8.138480
  H      -6.075806     -5.862986      5.434289
  H      -5.590095     -5.224729      3.077338
  H      -5.034871     -2.838794      2.525157
  H      -2.908106     -1.432219      6.093372
  H      -5.447697     -1.784359      6.689639
  H      -1.179546      8.276811     -0.747035
  H      -2.358366      6.955575     -0.510388
  H      -2.922819      8.635021     -0.658847
  H      -1.179928      7.534763      1.651197
  H      -1.742500      9.210866      1.513974
  H      -4.132616      9.781980      1.867864
  H      -6.287997      9.135938      2.937209
  H      -6.679686      6.764625      3.639378
  H      -2.763309      5.630605      4.704290
  H      -2.727883      5.713181      2.247325
  H     -11.065425     -2.574267      4.386931
  H     -10.513713     -1.901935      5.943968
  H     -10.461691     -3.675579      5.663621
  H      -8.711348     -3.374104      3.890021
  H      -8.155496     -2.708859      5.443091
  H      -9.441355     -1.751267      2.040907
  H      -9.143210      0.513361      1.065598
  H      -8.221004      2.371516      2.450003
  H      -6.792723      3.351525      7.275534
  H      -7.741378     -0.366287      5.750344
  N      -2.917450      1.407518      3.361144
  H      -2.638147      2.129322      2.685874
  H      -3.709025      0.883200      2.936347
  H      -2.136441      0.757965      3.424154
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.388344521120
  N      -2.627902      0.663174      6.433668
  Mo     -3.769370      2.142692      5.371034
  N      -4.733456      2.990540      7.097411
  C      -4.351737      3.810968      8.221565
  C      -3.278680      3.117973      9.067744
  N      -2.105500      2.775483      8.287857
  C      -1.503432      1.486103      8.490990
  C      -1.416213      0.620067      7.208056
  C      -1.312652      3.866753      7.802305
  C      -1.151179      3.943796      6.258431
  N      -2.370792      3.685686      5.536058
  H      -0.586107      1.015281      6.593006
  H      -1.150643     -0.416949      7.486268
  H      -0.471194      1.556974      8.905643
  H      -2.107777      0.949294      9.236031
  H      -0.745827      4.938420      5.988264
  H      -0.408386      3.186608      5.937070
  H      -1.790765      4.803619      8.145619
  H      -0.284153      3.858946      8.226635
  H      -5.224618      4.063942      8.850756
  H      -3.951115      4.771302      7.845390
  H      -3.693567      2.184005      9.472389
  H      -3.053395      3.776970      9.938598
  C      -4.777820     -4.529279      8.466662
  C      -6.061325     -4.261270      7.668313
  C      -5.773186     -3.875780      6.237452
  C      -5.810337     -4.830838      5.205867
  C      -5.558662     -4.468495      3.876146
  C      -5.257747     -3.144028      3.559574
  C      -5.184636     -2.177874      4.585950
  C      -4.863181     -0.771460      4.208135
  O      -5.116319     -0.330848      3.087221
  N      -4.267165      0.032069      5.168013
  C      -3.241985     -0.387593      5.958879
  C      -5.445770     -2.550748      5.913129
  C      -2.114859      7.987214     -0.256737
  C      -2.001032      8.150425      1.264422
  C      -3.284466      7.779510      1.971061
  C      -4.291857      8.734705      2.182754
  C      -5.501326      8.374746      2.784917
  C      -5.724883      7.054002      3.186855
  C      -4.720211      6.087451      3.005026
  C      -5.020898      4.670625      3.423959
  O      -6.047445      4.124958      2.997111
  N      -4.153561      4.015638      4.293041
  C      -3.045955      4.565315      4.809527
  C      -3.512240      6.456405      2.397543
  C     -10.295206     -2.709930      5.142130
  C      -8.875673     -2.570488      4.581176
  C      -8.630899     -1.205970      3.958086
  C      -9.016285     -0.919381      2.637980
  C      -8.861631      0.367289      2.112134
  C      -8.345189      1.398215      2.897714
  C      -7.926647      1.123720      4.203936
  C      -7.453871      2.222759      5.096011
  O      -8.207042      3.142111      5.365215
  N      -6.183781      2.078982      5.665242
  C      -5.971955      2.860725      6.743237
  C      -8.055730     -0.173840      4.716023
  H      -4.193807     -5.342905      8.016063
  H      -4.133233     -3.636287      8.491629
  H      -5.010447     -4.806230      9.507748
  H      -6.706087     -5.152417      7.674465
  H      -6.632605     -3.455337      8.160040
  H      -6.061171     -5.865534      5.447850
  H      -5.610893     -5.222303      3.084803
  H      -5.079972     -2.835125      2.526746
  H      -2.926915     -1.435335      6.096159
  H      -5.447638     -1.786060      6.700428
  H      -1.172203      8.260029     -0.753763
  H      -2.355520      6.944049     -0.518493
  H      -2.913569      8.623870     -0.666791
  H      -1.178141      7.519626      1.644424
  H      -1.736734      9.195068      1.506316
  H      -4.123836      9.772392      1.867667
  H      -6.277927      9.130959      2.941161
  H      -6.674113      6.761009      3.641872
  H      -2.758797      5.622434      4.694749
  H      -2.730611      5.700584      2.236290
  H     -11.048715     -2.586301      4.345063
  H     -10.496808     -1.939607      5.912206
  H     -10.438857     -3.707607      5.599522
  H      -8.692652     -3.364496      3.829926
  H      -8.137750     -2.725332      5.394736
  H      -9.444143     -1.713010      2.018080
  H      -9.159302      0.571477      1.080111
  H      -8.238074      2.408983      2.494561
  H      -6.792234      3.365179      7.286044
  H      -7.725090     -0.387129      5.737699
  N      -2.943981      1.406522      3.368123
  H      -2.667038      2.121400      2.685342
  H      -3.744034      0.883099      2.955299
  H      -2.166057      0.752575      3.428042
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.388472941018
  N      -2.637967      0.662819      6.430977
  Mo     -3.779187      2.148089      5.375701
  N      -4.739566      3.005074      7.095365
  C      -4.352685      3.817537      8.222458
  C      -3.283356      3.114618      9.065213
  N      -2.107670      2.772843      8.290035
  C      -1.509376      1.480896      8.486730
  C      -1.424265      0.618239      7.201811
  C      -1.312451      3.861677      7.805242
  C      -1.150977      3.940371      6.262262
  N      -2.372753      3.685148      5.542707
  H      -0.596019      1.014306      6.584953
  H      -1.159070     -0.419591      7.476902
  H      -0.475864      1.548329      8.899611
  H      -2.113145      0.943617      9.231595
  H      -0.745239      4.934768      5.992435
  H      -0.409481      3.183530      5.938715
  H      -1.789645      4.797981      8.148540
  H      -0.285201      3.851795      8.230356
  H      -5.223213      4.070169      8.854787
  H      -3.947248      4.777432      7.851168
  H      -3.703779      2.179593      9.461581
  H      -3.061247      3.767518      9.941129
  C      -4.739494     -4.504928      8.468491
  C      -6.033997     -4.257502      7.677916
  C      -5.759285     -3.872816      6.243319
  C      -5.800979     -4.829507      5.213188
  C      -5.563496     -4.467103      3.880470
  C      -5.270434     -3.141829      3.558589
  C      -5.189758     -2.174485      4.582358
  C      -4.873529     -0.766793      4.201708
  O      -5.127660     -0.325318      3.081084
  N      -4.275881      0.036025      5.163138
  C      -3.249199     -0.385359      5.949372
  C      -5.439406     -2.547262      5.913205
  C      -2.090061      7.964985     -0.250978
  C      -1.987192      8.145975      1.269418
  C      -3.274161      7.778984      1.970869
  C      -4.282354      8.735239      2.171418
  C      -5.494179      8.378939      2.769887
  C      -5.719873      7.060733      3.178479
  C      -4.715325      6.092927      3.006948
  C      -5.019412      4.678184      3.429827
  O      -6.048009      4.134650      3.004242
  N      -4.153398      4.022674      4.299875
  C      -3.042251      4.567206      4.815452
  C      -3.504442      6.458330      2.403721
  C     -10.305802     -2.737750      5.120025
  C      -8.884083     -2.584172      4.564592
  C      -8.644089     -1.211468      3.955172
  C      -9.032174     -0.913189      2.640193
  C      -8.879258      0.378688      2.125191
  C      -8.361991      1.402482      2.918706
  C      -7.939121      1.116288      4.220068
  C      -7.459389      2.212166      5.112655
  O      -8.215166      3.129150      5.385097
  N      -6.189320      2.074709      5.675905
  C      -5.978539      2.869869      6.747281
  C      -8.067118     -0.185332      4.719964
  H      -4.146699     -5.310170      8.012388
  H      -4.107651     -3.602346      8.488981
  H      -4.960977     -4.785069      9.512037
  H      -6.666385     -5.157657      7.688856
  H      -6.613477     -3.458012      8.172555
  H      -6.044959     -5.864991      5.458882
  H      -5.621008     -5.221619      3.090470
  H      -5.106359     -2.834191      2.522743
  H      -2.932683     -1.433320      6.080630
  H      -5.439270     -1.781174      6.699273
  H      -1.144319      8.234774     -0.743256
  H      -2.326519      6.917935     -0.502826
  H      -2.887378      8.595556     -0.674643
  H      -1.165015      7.521570      1.662629
  H      -1.727302      9.194480      1.501154
  H      -4.113078      9.770952      1.850870
  H      -6.271286      9.135971      2.917525
  H      -6.671198      6.770385      3.630132
  H      -2.750797      5.623038      4.699896
  H      -2.723231      5.700816      2.249788
  H     -11.056141     -2.608141      4.323508
  H     -10.512850     -1.976431      5.896987
  H     -10.447480     -3.742111      5.565998
  H      -8.695411     -3.369442      3.805849
  H      -8.150046     -2.743911      5.377990
  H      -9.460875     -1.702665      2.015463
  H      -9.178394      0.591895      1.096566
  H      -8.253990      2.416634      2.525823
  H      -6.799233      3.376699      7.287288
  H      -7.730807     -0.408410      5.736537
  N      -2.965035      1.427004      3.365052
  H      -2.694049      2.142712      2.680731
  H      -3.768316      0.905476      2.956628
  H      -2.186734      0.772546      3.418983
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.388633992783
  N      -2.654521      0.656151      6.452289
  Mo     -3.789516      2.148643      5.402177
  N      -4.732216      3.028082      7.119003
  C      -4.331082      3.833357      8.246179
  C      -3.261131      3.119656      9.078276
  N      -2.094216      2.774323      8.293934
  C      -1.499570      1.480794      8.491260
  C      -1.432350      0.609944      7.211366
  C      -1.298737      3.860559      7.801906
  C      -1.149223      3.937221      6.257519
  N      -2.378095      3.682183      5.549084
  H      -0.609057      0.998351      6.582912
  H      -1.171044     -0.428365      7.488625
  H      -0.460893      1.547002      8.891602
  H      -2.096599      0.951354      9.247171
  H      -0.745459      4.930660      5.980518
  H      -0.411427      3.178456      5.928863
  H      -1.772050      4.798240      8.146793
  H      -0.269378      3.848197      8.220775
  H      -5.193726      4.089586      8.887713
  H      -3.921002      4.791162      7.874550
  H      -3.685213      2.184827      9.471395
  H      -3.031955      3.767254      9.956135
  C      -4.740324     -4.495137      8.474230
  C      -6.037472     -4.269562      7.680326
  C      -5.763150     -3.880649      6.246758
  C      -5.800159     -4.835018      5.214016
  C      -5.564922     -4.467258      3.882785
  C      -5.277812     -3.139506      3.563569
  C      -5.199530     -2.175495      4.589086
  C      -4.891960     -0.764210      4.213669
  O      -5.152845     -0.315908      3.099006
  N      -4.293588      0.036116      5.179243
  C      -3.264251     -0.389709      5.962354
  C      -5.448340     -2.553443      5.919338
  C      -2.104276      7.917602     -0.264930
  C      -2.004728      8.118250      1.253301
  C      -3.291526      7.757376      1.957276
  C      -4.299820      8.715108      2.149057
  C      -5.511157      8.364088      2.751122
  C      -5.736342      7.049747      3.172118
  C      -4.732217      6.080389      3.009329
  C      -5.037138      4.669743      3.446604
  O      -6.072008      4.126717      3.034991
  N      -4.164321      4.017892      4.313308
  C      -3.048441      4.560538      4.815541
  C      -3.521872      6.440813      2.401991
  C     -10.271828     -2.754537      5.053107
  C      -8.849139     -2.575908      4.506289
  C      -8.620220     -1.187527      3.927639
  C      -9.009402     -0.862749      2.619971
  C      -8.866456      0.442299      2.133636
  C      -8.358107      1.452093      2.949925
  C      -7.933881      1.140525      4.244644
  C      -7.458870      2.226315      5.153838
  O      -8.218355      3.138201      5.431067
  N      -6.188453      2.090671      5.714422
  C      -5.973628      2.894192      6.782298
  C      -8.051929     -0.173131      4.714581
  H      -4.132970     -5.288504      8.016490
  H      -4.124004     -3.582002      8.497851
  H      -4.959181     -4.781410      9.516811
  H      -6.655412     -5.179551      7.686906
  H      -6.631571     -3.480401      8.174215
  H      -6.040342     -5.872441      5.456707
  H      -5.620691     -5.219521      3.090774
  H      -5.117839     -2.829141      2.528093
  H      -2.944230     -1.437703      6.085107
  H      -5.453101     -1.788568      6.706605
  H      -1.157756      8.180952     -0.758008
  H      -2.340070      6.867640     -0.503942
  H      -2.900184      8.542625     -0.698532
  H      -1.181854      7.500711      1.655371
  H      -1.747582      9.170209      1.471884
  H      -4.131158      9.747808      1.818935
  H      -6.288264      9.122192      2.891908
  H      -6.687261      6.763161      3.626790
  H      -2.754810      5.614620      4.688861
  H      -2.741223      5.681604      2.253720
  H     -11.020184     -2.610944      4.258267
  H     -10.486259     -2.013733      5.846831
  H     -10.407899     -3.770163      5.474638
  H      -8.651507     -3.341631      3.730403
  H      -8.116861     -2.747688      5.317978
  H      -9.431646     -1.642170      1.978361
  H      -9.166474      0.676291      1.110232
  H      -8.257341      2.476471      2.580713
  H      -6.790264      3.403048      7.325159
  H      -7.713706     -0.416715      5.725043
  N      -2.986765      1.430179      3.389643
  H      -2.715820      2.142486      2.700586
  H      -3.793935      0.912366      2.986240
  H      -2.213097      0.772286      3.442423
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.388757578687
  N      -2.661853      0.648878      6.464533
  Mo     -3.791853      2.146927      5.418134
  N      -4.736037      3.049904      7.120330
  C      -4.329716      3.855724      8.244432
  C      -3.264085      3.133389      9.078248
  N      -2.096037      2.777812      8.297210
  C      -1.503791      1.482479      8.498207
  C      -1.437499      0.605218      7.221288
  C      -1.295195      3.859485      7.804508
  C      -1.143673      3.932068      6.260270
  N      -2.375155      3.676909      5.557031
  H      -0.614527      0.990680      6.590320
  H      -1.177391     -0.432767      7.501272
  H      -0.464336      1.549538      8.897099
  H      -2.100574      0.957003      9.257418
  H      -0.739145      4.924421      5.979631
  H      -0.407241      3.171216      5.931397
  H      -1.766777      4.799710      8.146140
  H      -0.266939      3.844225      8.225999
  H      -5.189702      4.121078      8.886206
  H      -3.911230      4.808859      7.870115
  H      -3.695776      2.201606      9.470579
  H      -3.033859      3.780770      9.956211
  C      -4.721450     -4.492759      8.469271
  C      -6.023351     -4.281782      7.679609
  C      -5.756361     -3.888762      6.245934
  C      -5.795617     -4.840774      5.210385
  C      -5.566781     -4.468582      3.879708
  C      -5.282909     -3.139181      3.562762
  C      -5.201415     -2.178046      4.590321
  C      -4.899460     -0.764189      4.218642
  O      -5.164437     -0.311175      3.107365
  N      -4.297900      0.034025      5.185884
  C      -3.269218     -0.395284      5.967873
  C      -5.445430     -2.560327      5.920626
  C      -2.104134      7.891628     -0.273103
  C      -2.002788      8.099316      1.243982
  C      -3.289024      7.744289      1.952392
  C      -4.294776      8.704736      2.142796
  C      -5.505918      8.358727      2.748682
  C      -5.733200      7.046820      3.175472
  C      -4.731516      6.074811      3.015095
  C      -5.039021      4.667215      3.461014
  O      -6.079354      4.126968      3.059505
  N      -4.163433      4.016204      4.325628
  C      -3.043202      4.554702      4.821677
  C      -3.521815      6.430420      2.402860
  C     -10.264249     -2.766524      5.028352
  C      -8.842079     -2.578806      4.482979
  C      -8.617955     -1.183877      3.918311
  C      -9.010939     -0.846428      2.614977
  C      -8.873778      0.464499      2.141950
  C      -8.367694      1.466977      2.968151
  C      -7.939400      1.143611      4.258854
  C      -7.467453      2.228191      5.172267
  O      -8.229528      3.138443      5.446969
  N      -6.195494      2.098785      5.730933
  C      -5.979177      2.914706      6.790934
  C      -8.051181     -0.175407      4.714534
  H      -4.106378     -5.277255      8.007330
  H      -4.116083     -3.572488      8.492615
  H      -4.933463     -4.783735      9.511774
  H      -6.631147     -5.198455      7.685586
  H      -6.624889     -3.500437      8.176236
  H      -6.033009     -5.879493      5.450855
  H      -5.625425     -5.218706      3.085537
  H      -5.128739     -2.826654      2.527273
  H      -2.947161     -1.443442      6.085306
  H      -5.449638     -1.796829      6.709674
  H      -1.157341      8.148681     -0.768802
  H      -2.343808      6.842284     -0.505930
  H      -2.897411      8.516882     -0.709104
  H      -1.180687      7.482925      1.647637
  H      -1.743916      9.151261      1.456291
  H      -4.124634      9.735544      1.808170
  H      -6.281105      9.118885      2.888065
  H      -6.683732      6.763904      3.633555
  H      -2.746476      5.607511      4.690835
  H      -2.743756      5.668903      2.254994
  H     -11.013460     -2.613691      4.236040
  H     -10.478478     -2.036039      5.831411
  H     -10.398688     -3.787202      5.437367
  H      -8.643137     -3.335310      3.698531
  H      -8.108707     -2.757198      5.292357
  H      -9.432266     -1.620661      1.966489
  H      -9.177234      0.708612      1.121946
  H      -8.272092      2.496242      2.610438
  H      -6.794012      3.428461      7.331713
  H      -7.710253     -0.428809      5.721366
  N      -3.008326      1.456968      3.390285
  H      -2.742230      2.177184      2.707714
  H      -3.820034      0.946742      2.986672
  H      -2.236638      0.796041      3.428218
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.388917686184
  N      -2.673385      0.651260      6.473767
  Mo     -3.801408      2.151703      5.427769
  N      -4.738048      3.064974      7.128932
  C      -4.326407      3.868657      8.253119
  C      -3.262708      3.142357      9.085861
  N      -2.097375      2.784396      8.303914
  C      -1.510631      1.487502      8.506814
  C      -1.448651      0.607337      7.232158
  C      -1.294200      3.863340      7.808297
  C      -1.146219      3.933536      6.263040
  N      -2.379405      3.678588      5.561019
  H      -0.624780      0.989115      6.599988
  H      -1.192148     -0.430986      7.514219
  H      -0.470159      1.551415      8.903942
  H      -2.108532      0.966667      9.268611
  H      -0.741958      4.925017      5.978701
  H      -0.411152      3.170882      5.934147
  H      -1.762647      4.805497      8.149685
  H      -0.265229      3.845079      8.227919
  H      -5.183294      4.138116      8.897498
  H      -3.903781      4.819523      7.877673
  H      -3.696897      2.211031      9.476659
  H      -3.032039      3.788636      9.964690
  C      -4.714692     -4.494976      8.455873
  C      -6.017519     -4.295581      7.665034
  C      -5.751423     -3.895937      6.232772
  C      -5.789192     -4.844044      5.192930
  C      -5.560758     -4.465592      3.864331
  C      -5.278159     -3.133954      3.552604
  C      -5.197862     -2.177123      4.583587
  C      -4.900710     -0.760575      4.216047
  O      -5.166194     -0.303627      3.106354
  N      -4.301590      0.037395      5.186406
  C      -3.276172     -0.392526      5.971448
  C      -5.442591     -2.565366      5.912544
  C      -2.095616      7.867920     -0.283961
  C      -1.995914      8.084154      1.231977
  C      -3.283627      7.736306      1.941713
  C      -4.286938      8.700140      2.126844
  C      -5.499957      8.360375      2.733050
  C      -5.731317      7.051431      3.166007
  C      -4.731939      6.076205      3.012119
  C      -5.043867      4.672194      3.466621
  O      -6.088212      4.134702      3.072241
  N      -4.168070      4.021892      4.331140
  C      -3.044955      4.556112      4.824100
  C      -3.520763      6.425783      2.398520
  C     -10.257181     -2.779470      5.021676
  C      -8.837226     -2.584819      4.472693
  C      -8.618345     -1.184634      3.920028
  C      -9.018015     -0.836344      2.621806
  C      -8.887212      0.479215      2.160788
  C      -8.380876      1.475147      2.994187
  C      -7.945251      1.141681      4.280006
  C      -7.474963      2.224558      5.197066
  O      -8.240723      3.131043      5.474154
  N      -6.199317      2.102712      5.751095
  C      -5.982904      2.926558      6.806554
  C      -8.050510     -0.181746      4.723119
  H      -4.090935     -5.270915      7.991642
  H      -4.119205     -3.568635      8.482392
  H      -4.924724     -4.791332      9.497172
  H      -6.616107     -5.218346      7.666967
  H      -6.627677     -3.522240      8.163057
  H      -6.025443     -5.884491      5.428785
  H      -5.619200     -5.212537      3.066884
  H      -5.124695     -2.816921      2.518439
  H      -2.950622     -1.439970      6.085457
  H      -5.449085     -1.804170      6.704059
  H      -1.147339      8.117993     -0.780401
  H      -2.338735      6.818918     -0.509939
  H      -2.885331      8.492992     -0.724718
  H      -1.175828      7.468886      1.639660
  H      -1.735462      9.136150      1.437658
  H      -4.113794      9.728617      1.787310
  H      -6.273286      9.123077      2.867912
  H      -6.683044      6.772971      3.624608
  H      -2.745059      5.607827      4.690276
  H      -2.745284      5.661438      2.254120
  H     -11.009844     -2.617207      4.234220
  H     -10.467760     -2.058636      5.834347
  H     -10.389376     -3.804662      5.419332
  H      -8.640464     -3.333124      3.679906
  H      -8.099880     -2.769391      5.277027
  H      -9.440165     -1.605666      1.968116
  H      -9.196475      0.732245      1.144721
  H      -8.291325      2.508270      2.646118
  H      -6.797065      3.440699      7.347708
  H      -7.705076     -0.444063      5.725970
  N      -3.013932      1.466849      3.401789
  H      -2.745693      2.188036      2.721302
  H      -3.824676      0.959199      2.994208
  H      -2.243984      0.804215      3.440616
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.389230835514
  N      -2.693200      0.647447      6.492029
  Mo     -3.815425      2.153902      5.449344
  N      -4.739248      3.096005      7.142164
  C      -4.317099      3.900163      8.262073
  C      -3.258309      3.164607      9.094431
  N      -2.099314      2.793279      8.310247
  C      -1.522166      1.492847      8.519883
  C      -1.467838      0.603979      7.251236
  C      -1.288308      3.864331      7.809299
  C      -1.146824      3.929672      6.263087
  N      -2.384418      3.675422      5.567433
  H      -0.642552      0.977926      6.616139
  H      -1.217637     -0.434232      7.539088
  H      -0.480153      1.552414      8.913611
  H      -2.121766      0.981705      9.287135
  H      -0.741813      4.919093      5.972453
  H      -0.416016      3.163242      5.932716
  H      -1.747850      4.811070      8.150219
  H      -0.258227      3.837915      8.224944
  H      -5.167738      4.182296      8.909183
  H      -3.884328      4.844344      7.881208
  H      -3.700916      2.237997      9.487116
  H      -3.021670      3.811190      9.971404
  C      -4.714344     -4.490091      8.434825
  C      -6.014206     -4.319333      7.632359
  C      -5.742889     -3.909534      6.203586
  C      -5.770465     -4.851156      5.157299
  C      -5.538151     -4.462372      3.832925
  C      -5.261389     -3.126909      3.530389
  C      -5.190235     -2.177274      4.567316
  C      -4.901872     -0.756031      4.209519
  O      -5.170767     -0.290715      3.104438
  N      -4.307819      0.038725      5.186912
  C      -3.288051     -0.394762      5.977306
  C      -5.439632     -2.575518      5.892799
  C      -2.081688      7.813867     -0.291278
  C      -1.990109      8.056047      1.221375
  C      -3.281171      7.718436      1.930128
  C      -4.283663      8.685898      2.099674
  C      -5.500213      8.355470      2.704301
  C      -5.735786      7.052250      3.151479
  C      -4.737451      6.073502      3.013992
  C      -5.055720      4.676193      3.484836
  O      -6.108033      4.143682      3.106135
  N      -4.177229      4.026372      4.346048
  C      -3.048410      4.552562      4.830260
  C      -3.522919      6.414133      2.401255
  C     -10.244113     -2.794813      5.015662
  C      -8.826558     -2.589253      4.462185
  C      -8.615158     -1.181023      3.927149
  C      -9.021482     -0.817624      2.635498
  C      -8.899071      0.504363      2.191725
  C      -8.393986      1.490855      3.036014
  C      -7.950658      1.143230      4.315677
  C      -7.483100      2.224132      5.236757
  O      -8.254907      3.125423      5.516559
  N      -6.204571      2.114025      5.787376
  C      -5.987078      2.954003      6.832024
  C      -8.048026     -0.185973      4.741028
  H      -4.068149     -5.249195      7.973391
  H      -4.141233     -3.550194      8.468360
  H      -4.926390     -4.793817      9.473583
  H      -6.591901     -5.255251      7.625602
  H      -6.646765     -3.562083      8.126941
  H      -6.002296     -5.894369      5.385238
  H      -5.589496     -5.204042      3.030508
  H      -5.104607     -2.802418      2.499235
  H      -2.955989     -1.440910      6.082706
  H      -5.454640     -1.818343      6.687946
  H      -1.130648      8.055629     -0.787009
  H      -2.323056      6.760904     -0.499463
  H      -2.869316      8.430686     -0.747212
  H      -1.170982      7.449237      1.643152
  H      -1.732880      9.111746      1.410030
  H      -4.107355      9.709947      1.748908
  H      -6.272870      9.120836      2.826643
  H      -6.690027      6.780128      3.608688
  H      -2.743232      5.602331      4.690686
  H      -2.749031      5.646526      2.267481
  H     -11.000901     -2.617778      4.235391
  H     -10.450282     -2.089177      5.842620
  H     -10.373463     -3.827241      5.395587
  H      -8.632034     -3.325308      3.657527
  H      -8.083841     -2.782922      5.259171
  H      -9.442679     -1.580194      1.973693
  H      -9.213963      0.769670      1.180855
  H      -8.311382      2.528758      2.701537
  H      -6.799490      3.472920      7.370859
  H      -7.698361     -0.461269      5.738854
  N      -3.032906      1.497929      3.415541
  H      -2.765090      2.228528      2.745223
  H      -3.843872      0.997840      3.000576
  H      -2.265319      0.832422      3.443788
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.389591149109
  N      -2.720839      0.645719      6.512765
  Mo     -3.835301      2.158265      5.471404
  N      -4.741596      3.129066      7.158377
  C      -4.307999      3.934705      8.273013
  C      -3.254723      3.190909      9.105467
  N      -2.104238      2.803564      8.317937
  C      -1.540405      1.498618      8.536213
  C      -1.495751      0.600746      7.274320
  C      -1.283208      3.864289      7.809818
  C      -1.150269      3.923532      6.262115
  N      -2.393005      3.672447      5.572875
  H      -0.667905      0.964600      6.636555
  H      -1.253896     -0.437461      7.569080
  H      -0.497008      1.550762      8.927354
  H      -2.143739      0.999527      9.308698
  H      -0.742556      4.909782      5.964152
  H      -0.425706      3.151316      5.930743
  H      -1.730078      4.817182      8.150667
  H      -0.251557      3.826591      8.219881
  H      -5.152074      4.230520      8.922649
  H      -3.865408      4.871477      7.885145
  H      -3.706178      2.270367      9.502515
  H      -3.009976      3.838782      9.979265
  C      -4.707301     -4.485914      8.407714
  C      -6.004067     -4.348731      7.594182
  C      -5.730968     -3.925059      6.169500
  C      -5.747344     -4.857796      5.114747
  C      -5.513999     -4.455550      3.795052
  C      -5.246532     -3.115337      3.504616
  C      -5.185954     -2.174928      4.549603
  C      -4.908497     -0.748369      4.203500
  O      -5.179348     -0.275037      3.102011
  N      -4.319641      0.042703      5.187661
  C      -3.307154     -0.394827      5.984933
  C      -5.437416     -2.586310      5.870891
  C      -2.065599      7.754105     -0.302351
  C      -1.981471      8.022966      1.206228
  C      -3.276376      7.699012      1.914523
  C      -4.275898      8.672064      2.068230
  C      -5.496321      8.353920      2.672133
  C      -5.738464      7.057542      3.134757
  C      -4.743223      6.073389      3.013968
  C      -5.070385      4.684304      3.502960
  O      -6.132524      4.159332      3.142328
  N      -4.190168      4.033626      4.360917
  C      -3.054159      4.549914      4.835711
  C      -3.525120      6.402055      2.401100
  C     -10.227946     -2.811103      5.010870
  C      -8.813772     -2.593962      4.451905
  C      -8.610292     -1.177471      3.936351
  C      -9.024689     -0.797828      2.652110
  C      -8.912452      0.531025      2.227466
  C      -8.409116      1.507400      3.083672
  C      -7.956706      1.144415      4.356388
  C      -7.493694      2.222584      5.283210
  O      -8.272187      3.117737      5.566875
  N      -6.212138      2.125167      5.830108
  C      -5.992927      2.980612      6.863345
  C      -8.044209     -0.191121      4.762185
  H      -4.035570     -5.224084      7.948700
  H      -4.161577     -3.530392      8.449263
  H      -4.919486     -4.799164      9.443471
  H      -6.555851     -5.300002      7.578272
  H      -6.661941     -3.611755      8.086276
  H      -5.971669     -5.904602      5.332785
  H      -5.557201     -5.190305      2.986013
  H      -5.088020     -2.780737      2.477036
  H      -2.968735     -1.439580      6.082445
  H      -5.461342     -1.835241      6.671535
  H      -1.111411      7.984402     -0.797532
  H      -2.308226      6.698384     -0.491938
  H      -2.849077      8.364058     -0.773536
  H      -1.164835      7.423462      1.642218
  H      -1.724969      9.081404      1.377114
  H      -4.094413      9.690853      1.705401
  H      -6.266655      9.123430      2.781779
  H      -6.695426      6.794074      3.591442
  H      -2.741596      5.596956      4.689905
  H      -2.754202      5.629894      2.278517
  H     -10.989652     -2.619023      4.239083
  H     -10.428841     -2.121750      5.852517
  H     -10.354133     -3.850583      5.372015
  H      -8.622516     -3.316767      3.634575
  H      -8.064904     -2.797373      5.240279
  H      -9.444838     -1.553018      1.981467
  H      -9.234309      0.809637      1.222450
  H      -8.335101      2.550528      2.764251
  H      -6.803599      3.503179      7.401319
  H      -7.689629     -0.480355      5.754471
  N      -3.048613      1.526584      3.434791
  H      -2.779999      2.265891      2.774419
  H      -3.856615      1.030521      3.010574
  H      -2.281763      0.860574      3.456821
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.389925987333
  N      -2.745524      0.641579      6.532614
  Mo     -3.852855      2.158831      5.492405
  N      -4.743269      3.162671      7.168890
  C      -4.300356      3.973568      8.275612
  C      -3.254545      3.222009      9.112561
  N      -2.111372      2.813827      8.324839
  C      -1.559870      1.504266      8.552341
  C      -1.521688      0.596919      7.297074
  C      -1.279793      3.863240      7.810348
  C      -1.153438      3.915819      6.262064
  N      -2.400672      3.667186      5.579409
  H      -0.690946      0.952021      6.658037
  H      -1.286752     -0.440841      7.598850
  H      -0.515821      1.550221      8.942396
  H      -2.167283      1.016468      9.328910
  H      -0.742762      4.898942      5.957897
  H      -0.434741      3.138396      5.929978
  H      -1.714335      4.822197      8.150072
  H      -0.247117      3.814766      8.216103
  H      -5.139129      4.285751      8.924398
  H      -3.846554      4.901305      7.879057
  H      -3.717162      2.310131      9.516771
  H      -3.001045      3.873629      9.981086
  C      -4.706344     -4.484787      8.377223
  C      -5.996829     -4.378445      7.549360
  C      -5.718317     -3.941921      6.129373
  C      -5.722776     -4.865952      5.066685
  C      -5.485309     -4.450851      3.752034
  C      -5.224986     -3.106192      3.473981
  C      -5.176112     -2.174720      4.526916
  C      -4.907832     -0.743064      4.193372
  O      -5.179082     -0.261407      3.095185
  N      -4.326942      0.043473      5.186012
  C      -3.322083     -0.397693      5.991123
  C      -5.432307     -2.598830      5.843273
  C      -2.050118      7.695447     -0.307099
  C      -1.974008      7.991322      1.196941
  C      -3.272642      7.679422      1.903870
  C      -4.270124      8.656878      2.041402
  C      -5.494260      8.349614      2.643705
  C      -5.741982      7.059808      3.120985
  C      -4.748955      6.071407      3.016953
  C      -5.083956      4.690103      3.522495
  O      -6.154115      4.171599      3.177289
  N      -4.202045      4.038094      4.376927
  C      -3.059807      4.545252      4.843840
  C      -3.527286      6.389461      2.405158
  C     -10.219805     -2.817933      5.022993
  C      -8.808242     -2.596555      4.458056
  C      -8.608163     -1.175589      3.954043
  C      -9.026977     -0.786680      2.674176
  C      -8.920204      0.545736      2.260805
  C      -8.417700      1.515868      3.123931
  C      -7.960214      1.144259      4.392687
  C      -7.501534      2.222761      5.321186
  O      -8.285210      3.113891      5.604993
  N      -6.217349      2.137453      5.865970
  C      -5.997251      3.009479      6.886179
  C      -8.042299     -0.194598      4.786974
  H      -4.010240     -5.203389      7.923417
  H      -4.186346     -3.515527      8.427119
  H      -4.921708     -4.806267      9.409732
  H      -6.524377     -5.343097      7.523927
  H      -6.678924     -3.660619      8.036691
  H      -5.941463     -5.916115      5.274770
  H      -5.519641     -5.178892      2.936621
  H      -5.062489     -2.761719      2.450406
  H      -2.976644     -1.440600      6.080728
  H      -5.465743     -1.853946      6.649214
  H      -1.093042      7.916207     -0.801261
  H      -2.292145      6.636482     -0.478127
  H      -2.830752      8.296890     -0.793654
  H      -1.159243      7.400245      1.647489
  H      -1.719363      9.052734      1.350178
  H      -4.084236      9.670600      1.667018
  H      -6.262977      9.122364      2.740486
  H      -6.701612      6.803914      3.576318
  H      -2.740667      5.589959      4.693206
  H      -2.758507      5.613658      2.294081
  H     -10.985662     -2.613699      4.258164
  H     -10.414059     -2.139323      5.874859
  H     -10.345791     -3.861648      5.371572
  H      -8.622019     -3.311397      3.632542
  H      -8.054091     -2.807357      5.239477
  H      -9.446552     -1.537399      1.998386
  H      -9.245938      0.832088      1.259343
  H      -8.348615      2.561719      2.813300
  H      -6.806282      3.538339      7.419964
  H      -7.685896     -0.492250      5.776126
  N      -3.061048      1.565151      3.449009
  H      -2.793229      2.318077      2.804065
  H      -3.865369      1.074604      3.012642
  H      -2.293318      0.900132      3.460093
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.390242227863
  N      -2.773231      0.643598      6.550860
  Mo     -3.874200      2.165468      5.510910
  N      -4.743850      3.187033      7.189329
  C      -4.291241      3.998499      8.291945
  C      -3.247674      3.242528      9.126116
  N      -2.114406      2.822772      8.332277
  C      -1.576145      1.509428      8.566782
  C      -1.549562      0.595764      7.317279
  C      -1.274822      3.862663      7.809350
  C      -1.159503      3.910654      6.259262
  N      -2.411717      3.666699      5.582148
  H      -0.716736      0.941075      6.675473
  H      -1.322912     -0.442101      7.624796
  H      -0.530717      1.546705      8.953964
  H      -2.186822      1.032929      9.347874
  H      -0.745775      4.890456      5.948568
  H      -0.447631      3.127457      5.925915
  H      -1.695816      4.827101      8.150594
  H      -0.239903      3.802823      8.207284
  H      -5.123992      4.319300      8.944273
  H      -3.832481      4.921294      7.889560
  H      -3.715235      2.335375      9.535310
  H      -2.985486      3.895144      9.991355
  C      -4.710775     -4.476602      8.352539
  C      -5.994138     -4.400392      7.510573
  C      -5.710887     -3.951751      6.095017
  C      -5.703626     -4.867585      5.025185
  C      -5.462542     -4.440625      3.715285
  C      -5.209721     -3.091981      3.448631
  C      -5.172398     -2.168800      4.508636
  C      -4.912726     -0.732765      4.185954
  O      -5.184295     -0.244381      3.090441
  N      -4.339327      0.050275      5.185520
  C      -3.341883     -0.394204      5.997943
  C      -5.432773     -2.604608      5.820382
  C      -2.039732      7.638518     -0.319710
  C      -1.968597      7.960836      1.179235
  C      -3.270247      7.662762      1.886780
  C      -4.264164      8.645691      2.009492
  C      -5.491446      8.350936      2.612014
  C      -5.745692      7.068298      3.104425
  C      -4.756347      6.074626      3.015791
  C      -5.100078      4.701813      3.538306
  O      -6.178788      4.191081      3.209288
  N      -4.216909      4.047865      4.389181
  C      -3.068129      4.545526      4.847715
  C      -3.531669      6.380404      2.403286
  C     -10.198297     -2.833914      5.019507
  C      -8.790913     -2.600883      4.447631
  C      -8.598917     -1.172327      3.962866
  C      -9.025080     -0.768385      2.690287
  C      -8.927804      0.569858      2.295385
  C      -8.427200      1.530242      3.169829
  C      -7.961866      1.144349      4.431783
  C      -7.508444      2.218516      5.367739
  O      -8.299232      3.101487      5.659141
  N      -6.220647      2.145268      5.907445
  C      -6.000548      3.026443      6.920802
  C      -8.034629     -0.199950      4.807394
  H      -3.991488     -5.175860      7.904584
  H      -4.216197     -3.494691      8.410015
  H      -4.929158     -4.805690      9.381927
  H      -6.497478     -5.377609      7.476636
  H      -6.699358     -3.701609      7.992600
  H      -5.916283     -5.920781      5.224145
  H      -5.487941     -5.162403      2.894161
  H      -5.043357     -2.738275      2.428951
  H      -2.990558     -1.435456      6.080987
  H      -5.475418     -1.865550      6.631065
  H      -1.080312      7.848652     -0.814307
  H      -2.282936      6.577023     -0.471961
  H      -2.817548      8.232333     -0.820000
  H      -1.155887      7.377132      1.642761
  H      -1.713858      9.024474      1.314535
  H      -4.073118      9.653883      1.623168
  H      -6.257365      9.127744      2.696980
  H      -6.707593      6.821275      3.559841
  H      -2.741699      5.587483      4.691719
  H      -2.766213      5.600156      2.302749
  H     -10.970083     -2.616049      4.264179
  H     -10.386649     -2.171307      5.885158
  H     -10.320445     -3.883868      5.350166
  H      -8.608978     -3.302565      3.609926
  H      -8.029770     -2.821064      5.219566
  H      -9.443089     -1.511953      2.005917
  H      -9.259557      0.868427      1.299610
  H      -8.365988      2.580443      2.873564
  H      -6.808758      3.554811      7.455968
  H      -7.674000     -0.510377      5.791129
  N      -3.068914      1.579752      3.472772
  H      -2.796052      2.336859      2.835191
  H      -3.869298      1.092061      3.026627
  H      -2.302516      0.913222      3.485336
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.390651164113
  N      -2.806708      0.643362      6.574376
  Mo     -3.898267      2.169735      5.533196
  N      -4.747662      3.219814      7.206315
  C      -4.284758      4.037996      8.299662
  C      -3.247896      3.277107      9.138464
  N      -2.125383      2.834474      8.342074
  C      -1.603697      1.515946      8.587925
  C      -1.585592      0.593188      7.345800
  C      -1.272821      3.860372      7.811020
  C      -1.166948      3.901934      6.259765
  N      -2.424295      3.663775      5.588940
  H      -0.748441      0.927099      6.703574
  H      -1.368689     -0.444288      7.661328
  H      -0.558374      1.543527      8.975680
  H      -2.221125      1.053305      9.372067
  H      -0.748080      4.877397      5.942463
  H      -0.463437      3.111575      5.925738
  H      -1.676126      4.832247      8.152557
  H      -0.236493      3.785022      8.202115
  H      -5.111716      4.375894      8.950702
  H      -3.815963      4.950895      7.886383
  H      -3.725608      2.380237      9.558494
  H      -2.973701      3.934940      9.995947
  C      -4.709921     -4.476375      8.311914
  C      -5.981789     -4.436177      7.451081
  C      -5.692545     -3.969506      6.042431
  C      -5.668581     -4.872497      4.962105
  C      -5.422875     -4.427974      3.659275
  C      -5.181861     -3.074004      3.409952
  C      -5.161773     -2.163513      4.480693
  C      -4.914520     -0.721612      4.174566
  O      -5.185016     -0.224265      3.081913
  N      -4.350976      0.055913      5.183034
  C      -3.364245     -0.392953      6.006779
  C      -5.426929     -2.616754      5.785215
  C      -2.025490      7.567239     -0.332934
  C      -1.958239      7.919030      1.159470
  C      -3.263267      7.639235      1.868588
  C      -4.251482      8.629702      1.974661
  C      -5.482441      8.351364      2.578119
  C      -5.745719      7.077839      3.088334
  C      -4.762036      6.076956      3.017153
  C      -5.117303      4.714926      3.559589
  O      -6.206833      4.215296      3.250834
  N      -4.233793      4.057965      4.406527
  C      -3.077576      4.544141      4.856590
  C      -3.533947      6.366574      2.403094
  C     -10.187614     -2.841692      5.038555
  C      -8.784231     -2.603118      4.458572
  C      -8.596763     -1.170110      3.986479
  C      -9.028984     -0.756601      2.718843
  C      -8.939868      0.585365      2.336593
  C      -8.440243      1.539169      3.218231
  C      -7.967830      1.144180      4.475579
  C      -7.519683      2.217667      5.414623
  O      -8.316862      3.095216      5.709441
  N      -6.229873      2.156962      5.952492
  C      -6.007900      3.051818      6.953830
  C      -8.033169     -0.203609      4.838767
  H      -3.961905     -5.150315      7.872343
  H      -4.247812     -3.479681      8.380290
  H      -4.933084     -4.816144      9.336483
  H      -6.454010     -5.428234      7.405159
  H      -6.715704     -3.762873      7.926266
  H      -5.871571     -5.929758      5.147450
  H      -5.434776     -5.140110      2.829764
  H      -5.009909     -2.706263      2.396266
  H      -3.005376     -1.431894      6.082724
  H      -5.482473     -1.887171      6.603332
  H      -1.063588      7.763527     -0.828749
  H      -2.272045      6.503977     -0.463782
  H      -2.799285      8.153407     -0.847676
  H      -1.148774      7.342508      1.636730
  H      -1.701290      8.984092      1.274329
  H      -4.053199      9.630832      1.574293
  H      -6.243929      9.133759      2.649765
  H      -6.710262      6.842503      3.544392
  H      -2.742232      5.582770      4.695115
  H      -2.773334      5.580470      2.314741
  H     -10.964674     -2.612176      4.292101
  H     -10.368342     -2.190978      5.914492
  H     -10.308555     -3.895611      5.356064
  H      -8.608515     -3.295990      3.612329
  H      -8.016534     -2.830637      5.221465
  H      -9.445977     -1.495328      2.028923
  H      -9.277169      0.892087      1.344987
  H      -8.386048      2.592173      2.931469
  H      -6.814573      3.583952      7.487613
  H      -7.669754     -0.522996      5.819159
  N      -3.072910      1.614019      3.497517
  H      -2.797277      2.384029      2.877074
  H      -3.864921      1.129418      3.034310
  H      -2.304424      0.950215      3.506299
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.390938493546
  N      -2.830565      0.649857      6.590841
  Mo     -3.917469      2.178914      5.548664
  N      -4.750270      3.235887      7.227820
  C      -4.280133      4.055218      8.317707
  C      -3.242739      3.294047      9.153334
  N      -2.129199      2.843161      8.350130
  C      -1.619082      1.522033      8.601951
  C      -1.610198      0.595675      7.364251
  C      -1.269284      3.860419      7.811426
  C      -1.173678      3.899455      6.258477
  N      -2.435172      3.667091      5.592143
  H      -0.771035      0.921161      6.720377
  H      -1.400466     -0.441775      7.684398
  H      -0.573459      1.541414      8.988857
  H      -2.240377      1.068658      9.388340
  H      -0.751296      4.871717      5.936486
  H      -0.476859      3.103962      5.923182
  H      -1.658536      4.837066      8.155418
  H      -0.230984      3.773200      8.194555
  H      -5.102751      4.398469      8.971310
  H      -3.809549      4.964855      7.899298
  H      -3.722083      2.400942      9.579400
  H      -2.960070      3.953616     10.006692
  C      -4.718904     -4.472940      8.285702
  C      -5.980285     -4.454731      7.409421
  C      -5.684270     -3.975465      6.006271
  C      -5.649068     -4.869309      4.918782
  C      -5.398244     -4.412705      3.621346
  C      -5.163463     -3.055297      3.384578
  C      -5.155350     -2.153744      4.462686
  C      -4.915861     -0.708003      4.167928
  O      -5.185327     -0.204873      3.076886
  N      -4.360108      0.066072      5.182369
  C      -3.380711     -0.385356      6.013955
  C      -5.425250     -2.619029      5.761683
  C      -2.018670      7.512705     -0.348061
  C      -1.952700      7.888236      1.138598
  C      -3.259822      7.623763      1.849912
  C      -4.242988      8.620465      1.942917
  C      -5.476334      8.355934      2.548083
  C      -5.746811      7.090178      3.073187
  C      -4.768133      6.083352      3.015590
  C      -5.132401      4.730376      3.574299
  O      -6.229690      4.239101      3.280788
  N      -4.248450      4.070976      4.418033
  C      -3.086249      4.548732      4.861335
  C      -3.537800      6.359304      2.399454
  C     -10.169261     -2.854200      5.042650
  C      -8.770586     -2.607200      4.454482
  C      -8.589412     -1.168877      3.997439
  C      -9.028418     -0.744020      2.735768
  C      -8.947723      0.602059      2.368166
  C      -8.449237      1.548208      3.258317
  C      -7.969661      1.142308      4.509996
  C      -7.526778      2.211472      5.456099
  O      -8.330209      3.081220      5.759495
  N      -6.234075      2.160503      5.989856
  C      -6.012561      3.059158      6.988191
  C      -8.026778     -0.209418      4.858621
  H      -3.951945     -5.130208      7.853737
  H      -4.277825     -3.467526      8.362398
  H      -4.947847     -4.819979      9.306386
  H      -6.432164     -5.455742      7.354473
  H      -6.733309     -3.798520      7.878321
  H      -5.847192     -5.929217      5.094329
  H      -5.401033     -5.117997      2.786016
  H      -4.986457     -2.677734      2.375541
  H      -3.016303     -1.422415      6.084933
  H      -5.489749     -1.896196      6.584846
  H      -1.055308      7.697898     -0.845627
  H      -2.268156      6.448155     -0.461565
  H      -2.789934      8.092625     -0.873514
  H      -1.145557      7.317285      1.626157
  H      -1.693270      8.954199      1.236751
  H      -4.038943      9.615570      1.530766
  H      -6.233897      9.142953      2.609287
  H      -6.713117      6.864763      3.530469
  H      -2.744081      5.584696      4.695357
  H      -2.781405      5.568331      2.320738
  H     -10.952430     -2.614236      4.305533
  H     -10.343202     -2.216255      5.929207
  H     -10.287046     -3.912327      5.346326
  H      -8.600527     -3.289737      3.598750
  H      -7.995875     -2.842286      5.208026
  H      -9.444327     -1.476975      2.039277
  H      -9.290715      0.918067      1.381352
  H      -8.402230      2.604308      2.982819
  H      -6.819077      3.587442      7.525534
  H      -7.659751     -0.538521      5.834768
  N      -3.075320      1.620204      3.522511
  H      -2.793401      2.392298      2.907774
  H      -3.862114      1.136622      3.050108
  H      -2.307831      0.955385      3.536952
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.391231233047
  N      -2.849890      0.650740      6.605527
  Mo     -3.931546      2.181298      5.562326
  N      -4.753132      3.255727      7.236967
  C      -4.278245      4.082006      8.319265
  C      -3.245347      3.319525      9.160497
  N      -2.138277      2.851795      8.357347
  C      -1.638132      1.527523      8.616399
  C      -1.632056      0.596012      7.382867
  C      -1.269881      3.859597      7.814432
  C      -1.179453      3.895336      6.261376
  N      -2.443598      3.666669      5.598691
  H      -0.789771      0.915474      6.740127
  H      -1.427510     -0.440899      7.707839
  H      -0.593498      1.541344      9.005614
  H      -2.264595      1.081980      9.402998
  H      -0.753474      4.864949      5.936760
  H      -0.487795      3.095948      5.925463
  H      -1.647264      4.840634      8.158842
  H      -0.231010      3.762004      8.193474
  H      -5.098349      4.436930      8.969592
  H      -3.801445      4.984659      7.892844
  H      -3.731480      2.434701      9.595880
  H      -2.954162      3.984226     10.006918
  C      -4.725895     -4.480148      8.252520
  C      -5.975659     -4.479065      7.360236
  C      -5.671287     -3.986819      5.963295
  C      -5.624263     -4.870821      4.868443
  C      -5.367010     -4.401633      3.576881
  C      -5.138008     -3.040912      3.353631
  C      -5.142739     -2.148932      4.439626
  C      -4.910167     -0.699441      4.157770
  O      -5.177599     -0.189783      3.068480
  N      -4.363300      0.070011      5.179181
  C      -3.391432     -0.383856      6.019123
  C      -5.418304     -2.626834      5.732345
  C      -2.010045      7.463557     -0.354866
  C      -1.945968      7.859510      1.126566
  C      -3.255136      7.607596      1.838870
  C      -4.234456      8.609080      1.919876
  C      -5.470081      8.355885      2.525575
  C      -5.746486      7.096830      3.063209
  C      -4.771609      6.085474      3.017987
  C      -5.143397      4.740183      3.589889
  O      -6.246602      4.255741      3.308281
  N      -4.259482      4.078379      4.430940
  C      -3.093389      4.549640      4.870265
  C      -3.539077      6.350193      2.401131
  C     -10.169112     -2.852498      5.073052
  C      -8.772973     -2.608643      4.477218
  C      -8.590848     -1.170371      4.021548
  C      -9.031291     -0.744852      2.760428
  C      -8.952083      0.601167      2.394359
  C      -8.453179      1.546403      3.284998
  C      -7.971926      1.139917      4.536279
  C      -7.532454      2.210679      5.481559
  O      -8.339068      3.078080      5.785404
  N      -6.238499      2.167384      6.014839
  C      -6.017063      3.073758      7.006080
  C      -8.027556     -0.211963      4.883665
  H      -3.942205     -5.122627      7.828624
  H      -4.303004     -3.467759      8.338314
  H      -4.962156     -4.834605      9.268813
  H      -6.409820     -5.487290      7.295628
  H      -6.745728     -3.838384      7.822602
  H      -5.817963     -5.933296      5.033508
  H      -5.359977     -5.099613      2.735535
  H      -4.954939     -2.652973      2.349706
  H      -3.021276     -1.418840      6.085731
  H      -5.492111     -1.911425      6.560882
  H      -1.045411      7.640244     -0.853490
  H      -2.260937      6.397716     -0.453630
  H      -2.779699      8.037230     -0.889710
  H      -1.140684      7.293915      1.623402
  H      -1.684989      8.926274      1.210492
  H      -4.025639      9.598968      1.497717
  H      -6.224662      9.146424      2.577217
  H      -6.714512      6.879452      3.520675
  H      -2.746172      5.583781      4.701928
  H      -2.785847      5.555518      2.331316
  H     -10.955914     -2.606745      4.341156
  H     -10.335734     -2.217607      5.963200
  H     -10.288569     -3.911174      5.373489
  H      -8.609575     -3.290041      3.619277
  H      -7.993905     -2.847188      5.225425
  H      -9.447213     -1.477080      2.063400
  H      -9.296445      0.917970      1.408216
  H      -8.407947      2.602498      3.010376
  H      -6.823231      3.604098      7.541372
  H      -7.660985     -0.542429      5.859874
  N      -3.071892      1.647969      3.537956
  H      -2.787576      2.431295      2.939093
  H      -3.851858      1.168235      3.050860
  H      -2.302254      0.985347      3.548933
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.391658285124
  N      -2.878247      0.658108      6.624291
  Mo     -3.952856      2.190741      5.578709
  N      -4.760487      3.275249      7.255689
  C      -4.279078      4.107975      8.330381
  C      -3.248757      3.346724      9.175055
  N      -2.150983      2.862487      8.368696
  C      -1.665536      1.534474      8.636125
  C      -1.663923      0.599157      7.406970
  C      -1.271233      3.858095      7.819517
  C      -1.189003      3.891516      6.265402
  N      -2.456920      3.671009      5.606794
  H      -0.817276      0.909785      6.765747
  H      -1.467318     -0.437422      7.737544
  H      -0.622857      1.538603      9.030006
  H      -2.300588      1.098983      9.421300
  H      -0.756846      4.857189      5.937844
  H      -0.505300      3.086177      5.928410
  H      -1.630580      4.845020      8.166237
  H      -0.231476      3.744469      8.191696
  H      -5.096287      4.473604      8.978229
  H      -3.797612      5.003917      7.895144
  H      -3.739676      2.470432      9.621951
  H      -2.946084      4.016844     10.012904
  C      -4.727981     -4.485870      8.207430
  C      -5.962656     -4.508403      7.295888
  C      -5.651530     -3.996800      5.907439
  C      -5.588879     -4.865965      4.802086
  C      -5.326604     -4.378502      3.518430
  C      -5.108956     -3.013498      3.314211
  C      -5.131026     -2.135662      4.411363
  C      -4.909127     -0.681313      4.147374
  O      -5.175324     -0.163502      3.060632
  N      -4.371841      0.081979      5.176133
  C      -3.409666     -0.375333      6.026562
  C      -5.410482     -2.631875      5.695531
  C      -1.999211      7.395552     -0.371587
  C      -1.933962      7.817142      1.102522
  C      -3.245315      7.586118      1.818196
  C      -4.216426      8.596554      1.884712
  C      -5.454663      8.362184      2.493146
  C      -5.741563      7.113317      3.048075
  C      -4.774716      6.093440      3.017909
  C      -5.158887      4.759838      3.608100
  O      -6.271319      4.287403      3.344211
  N      -4.276323      4.094169      4.446170
  C      -3.104492      4.556577      4.880436
  C      -3.539739      6.339425      2.398040
  C     -10.164324     -2.855940      5.107235
  C      -8.772586     -2.612223      4.501049
  C      -8.591644     -1.172780      4.050301
  C      -9.035622     -0.744091      2.791168
  C      -8.961477      0.603130      2.430352
  C      -8.463297      1.546041      3.323669
  C      -7.978122      1.136302      4.573056
  C      -7.543979      2.206398      5.520802
  O      -8.356147      3.068203      5.830323
  N      -6.248589      2.172134      6.052111
  C      -6.026714      3.083303      7.038234
  C      -8.028841     -0.216930      4.915613
  H      -3.922124     -5.106552      7.792989
  H      -4.331424     -3.464183      8.305939
  H      -4.971595     -4.852004      9.217431
  H      -6.370898     -5.526483      7.218569
  H      -6.755366     -3.890630      7.750918
  H      -5.773412     -5.931848      4.952563
  H      -5.305955     -5.065566      2.668649
  H      -4.920116     -2.610418      2.317435
  H      -3.033150     -1.407972      6.088439
  H      -5.496064     -1.927780      6.532125
  H      -1.033342      7.558204     -0.873090
  H      -2.255392      6.329434     -0.451414
  H      -2.765712      7.963504     -0.916786
  H      -1.132328      7.255983      1.609802
  H      -1.667198      8.883533      1.167786
  H      -3.999174      9.578485      1.448735
  H      -6.202884      9.159388      2.533182
  H      -6.711623      6.909567      3.507467
  H      -2.749552      5.587707      4.708422
  H      -2.793011      5.537986      2.339193
  H     -10.956509     -2.603505      4.383265
  H     -10.322210     -2.226738      6.002684
  H     -10.283872     -3.915898      5.401943
  H      -8.617189     -3.290105      3.639023
  H      -7.987457     -2.855484      5.241109
  H      -9.450741     -1.474454      2.091976
  H      -9.309112      0.922816      1.446081
  H      -8.422772      2.603118      3.052897
  H      -6.832888      3.611431      7.575640
  H      -7.661413     -0.550824      5.890931
  N      -3.068288      1.667834      3.564052
  H      -2.778641      2.459719      2.979534
  H      -3.839206      1.189653      3.061350
  H      -2.296611      1.007356      3.578207
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.392114762606
  N      -2.905546      0.663960      6.642409
  Mo     -3.973335      2.197544      5.594771
  N      -4.768029      3.298246      7.268590
  C      -4.281899      4.141534      8.332242
  C      -3.257189      3.381627      9.185984
  N      -2.167839      2.874843      8.381012
  C      -1.696719      1.542508      8.656684
  C      -1.695655      0.603078      7.431264
  C      -1.276249      3.857137      7.827234
  C      -1.200367      3.888217      6.273209
  N      -2.471434      3.675179      5.618981
  H      -0.844203      0.906825      6.793259
  H      -1.505274     -0.432884      7.767125
  H      -0.657062      1.538030      9.057688
  H      -2.341509      1.115852      9.438418
  H      -0.761712      4.850216      5.944430
  H      -0.524138      3.077832      5.934754
  H      -1.617864      4.849604      8.175651
  H      -0.236291      3.727807      8.194039
  H      -5.097548      4.521368      8.973501
  H      -3.793587      5.028369      7.886211
  H      -3.756002      2.517573      9.647361
  H      -2.942006      4.059602     10.012592
  C      -4.732706     -4.501872      8.150386
  C      -5.949715     -4.542861      7.217059
  C      -5.629016     -4.009648      5.838985
  C      -5.550261     -4.861741      4.721938
  C      -5.280830     -4.353756      3.447628
  C      -5.073186     -2.984347      3.265519
  C      -5.113729     -2.122717      4.375356
  C      -4.902090     -0.663191      4.132931
  O      -5.165254     -0.135376      3.049023
  N      -4.377161      0.091828      5.171367
  C      -3.424874     -0.368688      6.032495
  C      -5.398543     -2.639636      5.649176
  C      -1.985819      7.322283     -0.381896
  C      -1.920863      7.771763      1.083896
  C      -3.234904      7.561966      1.801181
  C      -4.198048      8.580901      1.850785
  C      -5.439189      8.365629      2.460555
  C      -5.736761      7.127637      3.033468
  C      -4.777829      6.099654      3.020361
  C      -5.174392      4.778057      3.628453
  O      -6.294495      4.316377      3.379404
  N      -4.293482      4.108210      4.463918
  C      -3.117504      4.563529      4.895514
  C      -3.539931      6.326598      2.399254
  C     -10.171357     -2.848226      5.167189
  C      -8.782490     -2.615121      4.550709
  C      -8.596157     -1.178865      4.093775
  C      -9.038129     -0.755732      2.831817
  C      -8.962713      0.589352      2.465421
  C      -8.465090      1.535707      3.355438
  C      -7.982007      1.131071      4.607659
  C      -7.553487      2.204787      5.552824
  O      -8.369650      3.063679      5.862655
  N      -6.257038      2.179183      6.083476
  C      -6.035649      3.097093      7.062539
  C      -8.033401     -0.220548      4.956238
  H      -3.905923     -5.101421      7.746472
  H      -4.360769     -3.472582      8.264395
  H      -4.986342     -4.881582      9.152619
  H      -6.333520     -5.569166      7.124675
  H      -6.764167     -3.947760      7.663758
  H      -5.727005     -5.931236      4.855486
  H      -5.246165     -5.028298      2.588314
  H      -4.877742     -2.564281      2.277095
  H      -3.041094     -1.398496      6.089309
  H      -5.496322     -1.948744      6.495009
  H      -1.018547      7.471351     -0.885195
  H      -2.246103      6.255548     -0.441881
  H      -2.749537      7.882840     -0.938893
  H      -1.123024      7.216304      1.603485
  H      -1.648733      8.837947      1.129371
  H      -3.972247      9.554296      1.400296
  H      -6.181205      9.169162      2.487239
  H      -6.709199      6.937722      3.493554
  H      -2.756032      5.592237      4.721373
  H      -2.799401      5.518684      2.353209
  H     -10.967063     -2.592365      4.447855
  H     -10.319285     -2.216452      6.062352
  H     -10.295458     -3.906450      5.464959
  H      -8.636613     -3.297072      3.690354
  H      -7.993447     -2.860638      5.285935
  H      -9.452790     -1.488510      2.135046
  H      -9.309004      0.904917      1.479229
  H      -8.424528      2.591359      3.080206
  H      -6.841981      3.625362      7.598802
  H      -7.669493     -0.550712      5.934532
  N      -3.058969      1.703384      3.587040
  H      -2.766352      2.509739      3.024483
  H      -3.818466      1.228764      3.063981
  H      -2.282453      1.048034      3.600244
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.392426544247
  N      -2.925464      0.673759      6.655447
  Mo     -3.989373      2.208544      5.606344
  N      -4.774802      3.307847      7.286605
  C      -4.284444      4.154142      8.346153
  C      -3.258591      3.397128      9.199242
  N      -2.175680      2.882330      8.390407
  C      -1.714940      1.547817      8.670010
  C      -1.717378      0.608084      7.446490
  C      -1.276770      3.855998      7.831296
  C      -1.207972      3.887129      6.276261
  N      -2.482088      3.682133      5.625707
  H      -0.863548      0.905907      6.808936
  H      -1.532037     -0.427803      7.785203
  H      -0.677050      1.535592      9.074975
  H      -2.366063      1.127213      9.449543
  H      -0.764068      4.846065      5.946209
  H      -0.538225      3.072496      5.936165
  H      -1.604217      4.852158      8.182479
  H      -0.236185      3.714315      8.191953
  H      -5.098681      4.537493      8.986888
  H      -3.795890      5.038426      7.895428
  H      -3.757943      2.537729      9.668418
  H      -2.934980      4.078142     10.019898
  C      -4.736301     -4.504572      8.116935
  C      -5.941718     -4.558646      7.170044
  C      -5.616813     -4.011134      5.798651
  C      -5.528906     -4.851873      4.674080
  C      -5.256836     -4.330514      3.405649
  C      -5.056298     -2.958488      3.237795
  C      -5.107440     -2.107494      4.355786
  C      -4.902426     -0.644743      4.127228
  O      -5.164431     -0.110699      3.045248
  N      -4.384584      0.104946      5.171112
  C      -3.438106     -0.357835      6.038276
  C      -5.393837     -2.637933      5.623031
  C      -1.981281      7.268093     -0.395394
  C      -1.913630      7.738553      1.063644
  C      -3.228615      7.546055      1.784030
  C      -4.184664      8.572088      1.822341
  C      -5.427019      8.372401      2.435024
  C      -5.732779      7.143120      3.021906
  C      -4.780895      6.108329      3.020107
  C      -5.186821      4.796315      3.642162
  O      -6.312931      4.343402      3.405006
  N      -4.306859      4.123080      4.475301
  C      -3.126703      4.572802      4.903598
  C      -3.541735      6.319717      2.396231
  C     -10.162911     -2.852633      5.189702
  C      -8.777569     -2.618821      4.565840
  C      -8.592427     -1.181430      4.112933
  C      -9.035231     -0.756036      2.851894
  C      -8.962856      0.589926      2.489281
  C      -8.467607      1.534878      3.382169
  C      -7.984020      1.127794      4.633546
  C      -7.561247      2.199313      5.583060
  O      -8.382111      3.051826      5.899621
  N      -6.263108      2.180008      6.110686
  C      -6.042955      3.097249      7.090008
  C      -8.031865     -0.224806      4.978503
  H      -3.895774     -5.089279      7.719845
  H      -4.381783     -3.470326      8.240864
  H      -4.995388     -4.893594      9.114016
  H      -6.308186     -5.590391      7.068310
  H      -6.770456     -3.979439      7.611369
  H      -5.700023     -5.923595      4.796798
  H      -5.214011     -4.996743      2.540185
  H      -4.858135     -2.527440      2.254740
  H      -3.050222     -1.385993      6.091583
  H      -5.498370     -1.955902      6.475007
  H      -1.013690      7.406011     -0.901431
  H      -2.245765      6.201380     -0.440006
  H      -2.743336      7.823633     -0.959992
  H      -1.118321      7.186813      1.591250
  H      -1.636277      8.804073      1.093695
  H      -3.952332      9.538633      1.360582
  H      -6.163504      9.181251      2.452807
  H      -6.706332      6.964654      3.484057
  H      -2.759668      5.599185      4.726730
  H      -2.806734      5.506372      2.358724
  H     -10.962691     -2.592743      4.476064
  H     -10.304880     -2.224718      6.088472
  H     -10.286514     -3.911823      5.483605
  H      -8.637121     -3.298013      3.702472
  H      -7.984334     -2.867955      5.295418
  H      -9.448020     -1.487699      2.152928
  H      -9.309698      0.907321      1.503866
  H      -8.429875      2.591221      3.110060
  H      -6.849924      3.619970      7.630192
  H      -7.668558     -0.556888      5.956527
  N      -3.059050      1.706847      3.608224
  H      -2.761202      2.515159      3.051486
  H      -3.813756      1.232703      3.077656
  H      -2.282330      1.051364      3.627415
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.392820814810
  N      -2.951191      0.678730      6.668268
  Mo     -4.007652      2.215075      5.617205
  N      -4.784038      3.323563      7.296247
  C      -4.289357      4.177737      8.346806
  C      -3.268823      3.422025      9.207720
  N      -2.192492      2.889011      8.401140
  C      -1.745425      1.550498      8.686283
  C      -1.747020      0.609286      7.464478
  C      -1.283143      3.851006      7.838938
  C      -1.218834      3.881586      6.283843
  N      -2.495680      3.685857      5.636870
  H      -0.888861      0.901369      6.830113
  H      -1.566936     -0.426385      7.806688
  H      -0.711191      1.529417      9.099811
  H      -2.406807      1.136592      9.460595
  H      -0.767614      4.837030      5.954002
  H      -0.556194      3.062243      5.942090
  H      -1.594898      4.851535      8.191949
  H      -0.243185      3.695060      8.195873
  H      -5.103017      4.572027      8.981490
  H      -3.795332      5.054607      7.887755
  H      -3.774656      2.573162      9.688754
  H      -2.934352      4.108723     10.018936
  C      -4.722869     -4.508432      8.069743
  C      -5.916761     -4.583044      7.110731
  C      -5.594167     -4.017843      5.746260
  C      -5.495553     -4.844137      4.612498
  C      -5.225824     -4.305957      3.350290
  C      -5.038458     -2.930965      3.199266
  C      -5.101683     -2.093413      4.327475
  C      -4.905146     -0.626947      4.116967
  O      -5.165463     -0.084596      3.037797
  N      -4.394880      0.114556      5.167668
  C      -3.455193     -0.351573      6.041604
  C      -5.385391     -2.640830      5.587151
  C      -1.972553      7.206847     -0.405532
  C      -1.900944      7.697190      1.046578
  C      -3.217026      7.524804      1.770188
  C      -4.163551      8.559937      1.798337
  C      -5.407227      8.378266      2.414163
  C      -5.723706      7.158180      3.013962
  C      -4.781258      6.114566      3.022221
  C      -5.198768      4.812570      3.656851
  O      -6.331589      4.370854      3.431432
  N      -4.321418      4.134717      4.488359
  C      -3.138512      4.579587      4.915722
  C      -3.540709      6.307980      2.395533
  C     -10.167596     -2.848132      5.235336
  C      -8.784289     -2.619845      4.605553
  C      -8.596664     -1.184826      4.147045
  C      -9.035429     -0.765584      2.882437
  C      -8.962381      0.578565      2.513854
  C      -8.470458      1.527971      3.404184
  C      -7.991333      1.126390      4.659155
  C      -7.573651      2.199898      5.608040
  O      -8.397835      3.049574      5.926492
  N      -6.275276      2.185144      6.134359
  C      -6.053347      3.105422      7.109195
  C      -8.039683     -0.224621      5.010560
  H      -3.865317     -5.071968      7.678481
  H      -4.393478     -3.467242      8.204545
  H      -4.983257     -4.909752      9.061240
  H      -6.258250     -5.622312      6.999751
  H      -6.762964     -4.026045      7.547874
  H      -5.655254     -5.918484      4.722629
  H      -5.172902     -4.961675      2.477447
  H      -4.840426     -2.486232      2.222171
  H      -3.063419     -1.378210      6.091423
  H      -5.496736     -1.970393      6.447219
  H      -1.004639      7.332012     -0.914487
  H      -2.243245      6.141084     -0.435546
  H      -2.732028      7.759058     -0.976945
  H      -1.109419      7.147331      1.581815
  H      -1.615860      8.761007      1.061705
  H      -3.922675      9.519182      1.326025
  H      -6.136270      9.194005      2.424002
  H      -6.698525      6.993148      3.478386
  H      -2.765859      5.603653      4.737245
  H      -2.812937      5.487861      2.365813
  H     -10.969308     -2.589312      4.523679
  H     -10.305100     -2.216686      6.132100
  H     -10.292754     -3.905827      5.533526
  H      -8.648085     -3.302723      3.744562
  H      -7.989457     -2.868761      5.333025
  H      -9.445454     -1.500615      2.185401
  H      -9.305917      0.891092      1.525657
  H      -8.432178      2.583003      3.127594
  H      -6.860015      3.627834      7.650237
  H      -7.680450     -0.551763      5.991964
  N      -3.052085      1.730055      3.626926
  H      -2.752467      2.548176      3.085982
  H      -3.797606      1.256790      3.081963
  H      -2.270560      1.079616      3.647870
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.393253791541
  N      -2.975838      0.689412      6.681992
  Mo     -4.027082      2.226738      5.629347
  N      -4.794589      3.335131      7.312772
  C      -4.295395      4.195170      8.355915
  C      -3.276035      3.443163      9.220212
  N      -2.205944      2.896702      8.413448
  C      -1.772021      1.554863      8.701737
  C      -1.774006      0.614657      7.480567
  C      -1.287435      3.847147      7.845847
  C      -1.230179      3.878356      6.290177
  N      -2.510602      3.694240      5.648775
  H      -0.912974      0.901469      6.847749
  H      -1.597931     -0.420924      7.825074
  H      -0.741513      1.524125      9.123515
  H      -2.443109      1.146471      9.470238
  H      -0.770899      4.829803      5.960593
  H      -0.575902      3.054010      5.945681
  H      -1.582042      4.851761      8.201743
  H      -0.247603      3.676204      8.196880
  H      -5.108844      4.595510      8.986825
  H      -3.799664      5.067377      7.890173
  H      -3.784776      2.602786      9.712622
  H      -2.930547      4.134792     10.022370
  C      -4.714764     -4.509537      8.024832
  C      -5.896324     -4.601659      7.052758
  C      -5.575276     -4.018874      5.695578
  C      -5.468802     -4.830870      4.552798
  C      -5.201542     -4.276090      3.296776
  C      -5.024607     -2.898330      3.162728
  C      -5.097091     -2.073819      4.301112
  C      -4.907252     -0.603753      4.109184
  O      -5.164653     -0.052885      3.032494
  N      -4.405833      0.128949      5.167308
  C      -3.471168     -0.339492      6.046354
  C      -5.377882     -2.638134      5.553082
  C      -1.969235      7.136337     -0.418084
  C      -1.891365      7.651223      1.025150
  C      -3.207735      7.502292      1.753280
  C      -4.142860      8.547953      1.770581
  C      -5.386985      8.387301      2.391291
  C      -5.715285      7.177992      3.006179
  C      -4.784211      6.124080      3.024749
  C      -5.213893      4.833495      3.673788
  O      -6.353431      4.403183      3.460367
  N      -4.338236      4.150165      4.502618
  C      -3.151864      4.590997      4.928219
  C      -3.542969      6.296502      2.393856
  C     -10.162595     -2.847885      5.270843
  C      -8.782587     -2.622076      4.634458
  C      -8.594287     -1.187842      4.174973
  C      -9.028894     -0.771492      2.907764
  C      -8.956251      0.571987      2.536907
  C      -8.469353      1.523911      3.427875
  C      -7.995356      1.124542      4.685548
  C      -7.585328      2.196393      5.638894
  O      -8.414288      3.039128      5.964142
  N      -6.285495      2.186939      6.161193
  C      -6.063647      3.106064      7.135780
  C      -8.042762     -0.225911      5.039671
  H      -3.841446     -5.052902      7.639982
  H      -4.408982     -3.462709      8.171544
  H      -4.977639     -4.923778      9.010245
  H      -6.214014     -5.647344      6.932074
  H      -6.758899     -4.066235      7.485281
  H      -5.619487     -5.907885      4.650270
  H      -5.141053     -4.921466      2.416457
  H      -4.827733     -2.440435      2.191433
  H      -3.075171     -1.364377      6.091789
  H      -5.494557     -1.979482      6.421305
  H      -1.001640      7.246651     -0.931059
  H      -2.246884      6.071568     -0.430020
  H      -2.726695      7.683915     -0.997192
  H      -1.103522      7.104175      1.569193
  H      -1.597331      8.713087      1.021847
  H      -3.892579      9.498634      1.285981
  H      -6.107084      9.211069      2.392825
  H      -6.690830      7.028916      3.474267
  H      -2.773508      5.612520      4.747252
  H      -2.823737      5.468481      2.372535
  H     -10.967515     -2.589870      4.562500
  H     -10.295291     -2.214879      6.166999
  H     -10.287603     -3.904659      5.571141
  H      -8.651177     -3.305734      3.773468
  H      -7.985106     -2.872728      5.358523
  H      -9.435042     -1.508410      2.210297
  H      -9.296176      0.882033      1.546500
  H      -8.431352      2.578562      3.150085
  H      -6.870654      3.623365      7.680544
  H      -7.687644     -0.549838      6.023777
  N      -3.049407      1.739343      3.649562
  H      -2.746358      2.562033      3.117663
  H      -3.788268      1.265543      3.095398
  H      -2.264763      1.092018      3.676841
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.393585626366
  N      -2.997747      0.693418      6.691519
  Mo     -4.042715      2.231736      5.637579
  N      -4.802247      3.349401      7.318076
  C      -4.300235      4.217169      8.352076
  C      -3.286524      3.466308      9.224762
  N      -2.221009      2.902685      8.422928
  C      -1.798927      1.557064      8.714311
  C      -1.798594      0.616340      7.493545
  C      -1.294401      3.842597      7.852461
  C      -1.240729      3.873031      6.297112
  N      -2.523619      3.697835      5.660042
  H      -0.934487      0.899806      6.863378
  H      -1.625267     -0.419115      7.839933
  H      -0.772214      1.518773      9.144653
  H      -2.479159      1.153196      9.476933
  H      -0.774299      4.821146      5.968223
  H      -0.592961      3.044647      5.950712
  H      -1.576508      4.850498      8.209160
  H      -0.255463      3.660542      8.201063
  H      -5.113919      4.626854      8.976566
  H      -3.799695      5.082539      7.879061
  H      -3.801895      2.636479      9.727880
  H      -2.931709      4.163190     10.018108
  C      -4.706583     -4.512686      7.983027
  C      -5.877702     -4.620098      7.000107
  C      -5.558397     -4.023013      5.648964
  C      -5.445057     -4.822969      4.498891
  C      -5.180588     -4.254217      3.247995
  C      -5.013216     -2.874315      3.127870
  C      -5.093388     -2.060837      4.274582
  C      -4.909089     -0.587970      4.099061
  O      -5.162886     -0.029186      3.024910
  N      -4.416037      0.136181      5.164652
  C      -3.485355     -0.334395      6.047582
  C      -5.371404     -2.639400      5.520038
  C      -1.966096      7.081639     -0.423855
  C      -1.882515      7.614054      1.012701
  C      -3.198773      7.483337      1.744416
  C      -4.124108      8.537726      1.755353
  C      -5.368210      8.393354      2.380041
  C      -5.706309      7.191814      3.004669
  C      -4.785049      6.129307      3.029102
  C      -5.224444      4.846708      3.686881
  O      -6.368772      4.425526      3.480866
  N      -4.350605      4.158291      4.513633
  C      -3.163018      4.596940      4.939710
  C      -3.543560      6.285474      2.394892
  C     -10.164051     -2.842586      5.315741
  C      -8.785449     -2.623291      4.675023
  C      -8.594311     -1.192332      4.207487
  C      -9.021558     -0.784941      2.934957
  C      -8.945903      0.555708      2.554647
  C      -8.463829      1.514212      3.441660
  C      -7.998239      1.123137      4.704768
  C      -7.594149      2.197465      5.657425
  O      -8.426530      3.036353      5.984185
  N      -6.293575      2.192828      6.176670
  C      -6.071198      3.114763      7.147311
  C      -8.048082     -0.224767      5.068819
  H      -3.820323     -5.038678      7.603561
  H      -4.421154     -3.461409      8.139615
  H      -4.970945     -4.937949      8.963326
  H      -6.174826     -5.670874      6.871581
  H      -6.753800     -4.103217      7.428526
  H      -5.587332     -5.902101      4.585895
  H      -5.113645     -4.890872      2.361602
  H      -4.818151     -2.405614      2.161207
  H      -3.086465     -1.358125      6.089468
  H      -5.493063     -1.990844      6.394977
  H      -0.998977      7.180499     -0.940017
  H      -2.249637      6.018023     -0.422777
  H      -2.722016      7.626510     -1.008035
  H      -1.097680      7.068276      1.562847
  H      -1.580821      8.673965      0.996033
  H      -3.866087      9.482196      1.262710
  H      -6.080614      9.223824      2.376784
  H      -6.682206      7.055286      3.475718
  H      -2.780696      5.616740      4.757911
  H      -2.831637      5.450934      2.378562
  H     -10.970262     -2.588863      4.607300
  H     -10.293939     -2.202903      6.207492
  H     -10.290145     -3.896875      5.623742
  H      -8.657165     -3.312190      3.817856
  H      -7.987456     -2.872490      5.399030
  H      -9.423779     -1.526908      2.240427
  H      -9.279489      0.858374      1.559807
  H      -8.423137      2.566831      3.156859
  H      -6.878078      3.632563      7.691462
  H      -7.698807     -0.540543      6.057585
  N      -3.041269      1.761170      3.664348
  H      -2.738311      2.592499      3.146226
  H      -3.772562      1.288234      3.098628
  H      -2.251350      1.119509      3.693497
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.393876628821
  N      -3.015658      0.701122      6.699711
  Mo     -4.055318      2.240785      5.644258
  N      -4.811698      3.355434      7.327914
  C      -4.306177      4.227004      8.356668
  C      -3.293601      3.479121      9.232158
  N      -2.231447      2.906356      8.431668
  C      -1.819811      1.558200      8.724563
  C      -1.818144      0.619195      7.503435
  C      -1.298052      3.837649      7.857351
  C      -1.248133      3.868568      6.301298
  N      -2.533611      3.704039      5.668318
  H      -0.951891      0.899090      6.874551
  H      -1.647562     -0.416447      7.850734
  H      -0.796658      1.512156      9.162724
  H      -2.508479      1.157952      9.481437
  H      -0.774274      4.813140      5.972762
  H      -0.607136      3.035787      5.953142
  H      -1.568419      4.848355      8.215334
  H      -0.259949      3.644972      8.203077
  H      -5.120134      4.640480      8.978343
  H      -3.804419      5.089015      7.879088
  H      -3.811112      2.655513      9.743186
  H      -2.931407      4.179287     10.019079
  C      -4.694209     -4.507385      7.954761
  C      -5.857854     -4.630138      6.964928
  C      -5.544128     -4.021544      5.617903
  C      -5.426794     -4.811755      4.462066
  C      -5.168117     -4.231902      3.214605
  C      -5.010450     -2.850592      3.104938
  C      -5.095265     -2.045827      4.258110
  C      -4.915787     -0.570915      4.095303
  O      -5.167423     -0.006375      3.023207
  N      -4.427664      0.146661      5.165622
  C      -3.498748     -0.325413      6.050243
  C      -5.367847     -2.635732      5.499021
  C      -1.969992      7.035507     -0.435864
  C      -1.876276      7.580736      0.995184
  C      -3.190564      7.468228      1.733449
  C      -4.104769      8.532275      1.742916
  C      -5.347255      8.404185      2.374355
  C      -5.694869      7.209540      3.006787
  C      -4.784643      6.137537      3.032356
  C      -5.233054      4.862079      3.697380
  O      -6.382387      4.450740      3.499442
  N      -4.360607      4.168547      4.521515
  C      -3.171120      4.605434      4.946965
  C      -3.544561      6.277417      2.391926
  C     -10.159412     -2.844880      5.336920
  C      -8.782314     -2.625029      4.694056
  C      -8.591866     -1.194646      4.225184
  C      -9.012755     -0.790962      2.949394
  C      -8.936818      0.548943      2.565890
  C      -8.461073      1.510671      3.453340
  C      -8.002760      1.122757      4.719839
  C      -7.605048      2.195773      5.676593
  O      -8.441896      3.028159      6.009458
  N      -6.303811      2.194703      6.191785
  C      -6.080461      3.114994      7.162608
  C      -8.052578     -0.224431      5.087466
  H      -3.797152     -5.017287      7.578532
  H      -4.427689     -3.452237      8.118906
  H      -4.957049     -4.942111      8.931229
  H      -6.135783     -5.685471      6.831007
  H      -6.745156     -4.130328      7.391148
  H      -5.560165     -5.892392      4.541300
  H      -5.096794     -4.861540      2.323500
  H      -4.819306     -2.373485      2.141474
  H      -3.098958     -1.348841      6.089609
  H      -5.492257     -1.995512      6.379555
  H      -1.004542      7.122601     -0.957219
  H      -2.261317      5.973968     -0.424270
  H      -2.724661      7.580757     -1.021473
  H      -1.094029      7.033408      1.547675
  H      -1.565302      8.637853      0.967527
  H      -3.839250      9.471226      1.243847
  H      -6.050933      9.242096      2.370071
  H      -6.669915      7.085788      3.483087
  H      -2.784913      5.623290      4.763462
  H      -2.840984      5.435730      2.377022
  H     -10.966914     -2.595122      4.628864
  H     -10.289300     -2.202580      6.226673
  H     -10.283654     -3.898394      5.648175
  H      -8.654481     -3.314845      3.837734
  H      -7.984021     -2.873734      5.417523
  H      -9.409764     -1.535529      2.254490
  H      -9.264797      0.848319      1.568185
  H      -8.419482      2.562728      3.166483
  H      -6.887234      3.630117      7.709600
  H      -7.707660     -0.536007      6.079061
  N      -3.041007      1.761090      3.678539
  H      -2.736640      2.593376      3.162985
  H      -3.769907      1.286153      3.110451
  H      -2.248903      1.121713      3.713411
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.394229116699
  N      -3.039758      0.708045      6.710318
  Mo     -4.072899      2.248520      5.653421
  N      -4.821238      3.369456      7.335484
  C      -4.311830      4.249044      8.353837
  C      -3.303846      3.503719      9.237027
  N      -2.246242      2.913621      8.442559
  C      -1.848525      1.561463      8.737330
  C      -1.843741      0.623239      7.515832
  C      -1.304614      3.832500      7.863152
  C      -1.260211      3.862307      6.307184
  N      -2.549345      3.710166      5.681421
  H      -0.975282      0.900383      6.888735
  H      -1.674688     -0.412384      7.864106
  H      -0.830353      1.506101      9.186130
  H      -2.548085      1.165785      9.486331
  H      -0.777119      4.802148      5.978711
  H      -0.628137      3.024155      5.956289
  H      -1.560938      4.846668      8.221408
  H      -0.267626      3.627710      8.205631
  H      -5.125891      4.670903      8.969615
  H      -3.806420      5.104123      7.868230
  H      -3.827363      2.691567      9.760031
  H      -2.931443      4.209580     10.013905
  C      -4.683230     -4.505696      7.913851
  C      -5.836070     -4.646992      6.913688
  C      -5.527850     -4.023411      5.572460
  C      -5.406619     -4.801046      4.408977
  C      -5.153751     -4.206494      3.166519
  C      -5.005694     -2.823165      3.071071
  C      -5.095632     -2.029602      4.232701
  C      -4.921452     -0.551929      4.087544
  O      -5.167327      0.021299      3.018027
  N      -4.443039      0.155816      5.166513
  C      -3.515451     -0.317256      6.052764
  C      -5.362686     -2.634663      5.467184
  C      -1.976155      6.972824     -0.445464
  C      -1.869978      7.534871      0.978185
  C      -3.181735      7.445688      1.723846
  C      -4.080889      8.522517      1.732129
  C      -5.321056      8.415298      2.371725
  C      -5.681479      7.229123      3.012971
  C      -4.786242      6.144525      3.039133
  C      -5.245990      4.877642      3.712334
  O      -6.400747      4.477605      3.522055
  N      -4.374842      4.176860      4.532692
  C      -3.184137      4.613209      4.958163
  C      -3.548114      6.263439      2.391285
  C     -10.154876     -2.842824      5.373340
  C      -8.779216     -2.626508      4.728278
  C      -8.586958     -1.198695      4.253878
  C      -8.997126     -0.802922      2.972115
  C      -8.917826      0.534674      2.580379
  C      -8.449869      1.502608      3.466044
  C      -8.003796      1.121871      4.738754
  C      -7.615245      2.194968      5.699315
  O      -8.458138      3.018426      6.038066
  N      -6.312660      2.200990      6.208277
  C      -6.088866      3.122741      7.176580
  C      -8.056414     -0.223175      5.115241
  H      -3.772552     -4.994618      7.542409
  H      -4.440976     -3.446306      8.088880
  H      -4.945078     -4.953575      8.884753
  H      -6.089226     -5.707543      6.772083
  H      -6.737637     -4.169550      7.336308
  H      -5.530695     -5.883858      4.477484
  H      -5.078035     -4.827095      2.269064
  H      -4.819112     -2.335464      2.111841
  H      -3.113558     -1.339873      6.087880
  H      -5.490544     -2.005467      6.355103
  H      -1.012762      7.044849     -0.972627
  H      -2.277360      5.913943     -0.420385
  H      -2.729046      7.518485     -1.033405
  H      -1.091280      6.985634      1.534328
  H      -1.547117      8.588341      0.936368
  H      -3.805263      9.454716      1.225890
  H      -6.012883      9.263097      2.366752
  H      -6.655270      7.122126      3.495735
  H      -2.794042      5.628988      4.772495
  H      -2.855647      5.412302      2.378125
  H     -10.963253     -2.600765      4.664062
  H     -10.284533     -2.193047      6.257351
  H     -10.278051     -3.893533      5.693206
  H      -8.652817     -3.320146      3.875107
  H      -7.981476     -2.873681      5.452590
  H      -9.387942     -1.552303      2.278483
  H      -9.236642      0.827263      1.577470
  H      -8.404813      2.553077      3.173370
  H      -6.895233      3.637008      7.724224
  H      -7.718680     -0.526211      6.111935
  N      -3.034521      1.775473      3.696523
  H      -2.730376      2.613515      3.190376
  H      -3.757604      1.299871      3.120813
  H      -2.237420      1.141840      3.736710
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.394553229030
  N      -3.062856      0.717212      6.721471
  Mo     -4.088603      2.258843      5.662253
  N      -4.833531      3.379135      7.345183
  C      -4.319223      4.265484      8.354190
  C      -3.313640      3.524504      9.243276
  N      -2.259385      2.919841      8.454540
  C      -1.876691      1.563995      8.750509
  C      -1.867949      0.627842      7.528151
  C      -1.309335      3.825776      7.868530
  C      -1.270227      3.854288      6.311853
  N      -2.563411      3.717667      5.693935
  H      -0.997558      0.902060      6.902320
  H      -1.700462     -0.407940      7.876867
  H      -0.864324      1.497930      9.211455
  H      -2.588602      1.173102      9.490279
  H      -0.776033      4.788188      5.982639
  H      -0.648657      3.009300      5.958574
  H      -1.551354      4.843616      8.226318
  H      -0.273869      3.608451      8.208014
  H      -5.133385      4.693877      8.965466
  H      -3.811442      5.114469      7.860909
  H      -3.841232      2.722688      9.778046
  H      -2.932056      4.236034     10.010333
  C      -4.662588     -4.498308      7.880854
  C      -5.806904     -4.661315      6.874036
  C      -5.510381     -4.023205      5.537241
  C      -5.387933     -4.788651      4.366290
  C      -5.145657     -4.180124      3.127792
  C      -5.009296     -2.795287      3.045055
  C      -5.101476     -2.012362      4.214590
  C      -4.932738     -0.532330      4.085724
  O      -5.173523      0.048644      3.019036
  N      -4.462498      0.166575      5.172161
  C      -3.533965     -0.306675      6.058149
  C      -5.358611     -2.631890      5.443929
  C      -1.994942      6.914973     -0.463981
  C      -1.867033      7.488217      0.953388
  C      -3.172453      7.424576      1.712723
  C      -4.052386      8.517176      1.728083
  C      -5.287086      8.432870      2.381448
  C      -5.661375      7.254303      3.029001
  C      -4.785125      6.154200      3.047719
  C      -5.256569      4.894910      3.726683
  O      -6.417347      4.508265      3.544807
  N      -4.386487      4.185341      4.541624
  C      -3.194367      4.621926      4.966564
  C      -3.552060      6.250052      2.386836
  C     -10.149929     -2.844318      5.394030
  C      -8.775039     -2.627199      4.748717
  C      -8.582181     -1.200312      4.272618
  C      -8.976359     -0.810565      2.984329
  C      -8.891703      0.525234      2.586714
  C      -8.434850      1.498124      3.473664
  C      -8.006925      1.122915      4.753391
  C      -7.629452      2.193746      5.721627
  O      -8.480525      3.004232      6.070580
  N      -6.325254      2.207817      6.222385
  C      -6.100454      3.128882      7.190115
  C      -8.064211     -0.220551      5.136396
  H      -3.738852     -4.963700      7.511364
  H      -4.447034     -3.434841      8.066208
  H      -4.918796     -4.960080      8.846775
  H      -6.032651     -5.727130      6.725875
  H      -6.722015     -4.208816      7.295700
  H      -5.500477     -5.873236      4.425105
  H      -5.067327     -4.792000      2.224336
  H      -4.830451     -2.297828      2.089139
  H      -3.132453     -1.329600      6.089937
  H      -5.487706     -2.013557      6.339258
  H      -1.036192      6.970351     -1.001443
  H      -2.309536      5.860124     -0.427465
  H      -2.747037      7.465808     -1.048511
  H      -1.091141      6.932373      1.507444
  H      -1.528766      8.536550      0.899166
  H      -3.765919      9.443294      1.216654
  H      -5.963795      9.292888      2.382124
  H      -6.631660      7.166071      3.522570
  H      -2.800181      5.635143      4.777501
  H      -2.873993      5.387265      2.369434
  H     -10.958940     -2.610133      4.682902
  H     -10.282146     -2.189007      6.273921
  H     -10.269909     -3.893633      5.720264
  H      -8.647666     -3.322224      3.896859
  H      -7.978624     -2.873681      5.474520
  H      -9.357592     -1.564007      2.289388
  H      -9.196300      0.812127      1.577950
  H      -8.384007      2.547188      3.176798
  H      -6.906370      3.642536      7.739056
  H      -7.737074     -0.515896      6.138445
  N      -3.033122      1.772636      3.715135
  H      -2.726685      2.610812      3.210992
  H      -3.755930      1.296100      3.138530
  H      -2.234330      1.140784      3.763247
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6083.032151069599
  N      -3.080283      0.720419      6.728455
  Mo     -4.100143      2.262474      5.667889
  N      -4.840080      3.390804      7.346897
  C      -4.322557      4.284871      8.345845
  C      -3.321723      3.546030      9.243046
  N      -2.270499      2.926049      8.462033
  C      -1.899962      1.566774      8.759845
  C      -1.886642      0.630419      7.537320
  C      -1.314082      3.821578      7.872002
  C      -1.278691      3.847725      6.315564
  N      -2.574912      3.720906      5.703892
  H      -1.014479      0.903642      6.913488
  H      -1.719805     -0.405358      7.886500
  H      -0.892503      1.493289      9.230749
  H      -2.621699      1.180014      9.492163
  H      -0.776956      4.777269      5.985289
  H      -0.664695      2.997934      5.960573
  H      -1.546728      4.842082      8.228250
  H      -0.279980      3.596184      8.210284
  H      -5.136123      4.721797      8.951893
  H      -3.810780      5.126628      7.844768
  H      -3.855012      2.754644      9.787645
  H      -2.933226      4.262916     10.001477
  C      -4.653297     -4.496345      7.854265
  C      -5.789631     -4.674431      6.840499
  C      -5.498743     -4.026154      5.507413
  C      -5.374876     -4.782850      4.331241
  C      -5.138594     -4.164220      3.096129
  C      -5.009650     -2.778313      3.022653
  C      -5.103907     -2.003207      4.197642
  C      -4.939329     -0.521557      4.081088
  O      -5.175081      0.065885      3.016827
  N      -4.476863      0.170281      5.174481
  C      -3.547593     -0.302794      6.060510
  C      -5.355346     -2.633235      5.422846
  C      -2.009900      6.875735     -0.474559
  C      -1.865490      7.454004      0.939156
  C      -3.165785      7.408220      1.708439
  C      -4.030923      8.512530      1.731064
  C      -5.261263      8.444190      2.394306
  C      -5.646082      7.270255      3.044354
  C      -4.784406      6.158693      3.055698
  C      -5.264110      4.903836      3.737004
  O      -6.428752      4.526482      3.559814
  N      -4.394684      4.187537      4.547605
  C      -3.202553      4.625094      4.973043
  C      -3.555429      6.238434      2.385315
  C     -10.149694     -2.842793      5.416969
  C      -8.773862     -2.628822      4.774106
  C      -8.577836     -1.204548      4.292662
  C      -8.958342     -0.822213      2.998091
  C      -8.868299      0.511292      2.592672
  C      -8.419275      1.489778      3.478046
  C      -8.006399      1.121604      4.764381
  C      -7.637311      2.193253      5.735747
  O      -8.495046      2.994042      6.090217
  N      -6.332300      2.215884      6.230281
  C      -6.106552      3.140368      7.194129
  C      -8.069259     -0.219681      5.155973
  H      -3.720001     -4.944687      7.487549
  H      -4.456990     -3.430484      8.047504
  H      -4.906971     -4.968246      8.816098
  H      -5.995709     -5.743475      6.687069
  H      -6.714748     -4.239912      7.259753
  H      -5.480263     -5.868645      4.382731
  H      -5.058258     -4.769783      2.188464
  H      -4.835392     -2.274027      2.069345
  H      -3.146208     -1.325870      6.089651
  H      -5.486278     -2.022650      6.323150
  H      -1.054760      6.919100     -1.019279
  H      -2.335136      5.824317     -0.431725
  H      -2.760723      7.432248     -1.055385
  H      -1.092028      6.891704      1.490314
  H      -1.515562      8.498231      0.877803
  H      -3.736254      9.434966      1.217618
  H      -5.926305      9.313291      2.400688
  H      -6.613500      7.195326      3.545726
  H      -2.806166      5.636777      4.781716
  H      -2.888487      5.366971      2.363531
  H     -10.956998     -2.617500      4.701783
  H     -10.285146     -2.179386      6.289843
  H     -10.268987     -3.889003      5.752394
  H      -8.645068     -3.327646      3.925931
  H      -7.980456     -2.873049      5.503369
  H      -9.332953     -1.579970      2.303958
  H      -9.161591      0.791833      1.578548
  H      -8.363065      2.537158      3.175062
  H      -6.911643      3.656862      7.741349
  H      -7.751420     -0.506873      6.163284
  N      -3.025363      1.784263      3.727906
  H      -2.718930      2.626850      3.231513
  H      -3.745073      1.309139      3.145736
  H      -2.223731      1.155773      3.779647
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.394849680076
  N      -3.113576      0.725956      6.744595
  Mo     -4.123126      2.268998      5.682601
  N      -4.848439      3.411842      7.356672
  C      -4.323624      4.317577      8.338414
  C      -3.329828      3.581931      9.246595
  N      -2.286368      2.936655      8.476821
  C      -1.937927      1.571577      8.777235
  C      -1.920132      0.634893      7.554719
  C      -1.320078      3.813561      7.877676
  C      -1.295466      3.835849      6.321626
  N      -2.598182      3.726847      5.723558
  H      -1.046430      0.905923      6.931969
  H      -1.753658     -0.400772      7.904744
  H      -0.938665      1.484270      9.263762
  H      -2.675649      1.193060      9.497742
  H      -0.781054      4.757324      5.988142
  H      -0.696018      2.977472      5.962623
  H      -1.534791      4.838520      8.231885
  H      -0.287869      3.573535      8.211330
  H      -5.135099      4.767508      8.937783
  H      -3.806754      5.147676      7.824064
  H      -3.872000      2.808356      9.807836
  H      -2.927851      4.306600      9.990309
  C      -4.631713     -4.482904      7.814377
  C      -5.752206     -4.695304      6.788487
  C      -5.475082     -4.029960      5.460855
  C      -5.348762     -4.772167      4.276258
  C      -5.125373     -4.136463      3.046457
  C      -5.011460     -2.748639      2.987989
  C      -5.109493     -1.986367      4.171712
  C      -4.953261     -0.501997      4.075897
  O      -5.180172      0.096397      3.015745
  N      -4.505428      0.177017      5.181724
  C      -3.573057     -0.295612      6.066688
  C      -5.348983     -2.634135      5.390155
  C      -2.044663      6.793701     -0.495873
  C      -1.870392      7.384279      0.909317
  C      -3.160415      7.372028      1.696843
  C      -3.998254      8.497075      1.730661
  C      -5.219558      8.458653      2.412503
  C      -5.622723      7.294699      3.069896
  C      -4.787921      6.162870      3.069796
  C      -5.281971      4.917599      3.758278
  O      -6.453825      4.557456      3.591723
  N      -4.413019      4.189597      4.560888
  C      -3.220634      4.629686      4.985045
  C      -3.567604      6.212299      2.381284
  C     -10.148865     -2.839816      5.431071
  C      -8.772599     -2.627325      4.791432
  C      -8.570064     -1.203676      4.313085
  C      -8.930862     -0.821929      3.012386
  C      -8.824508      0.509029      2.603542
  C      -8.385951      1.488888      3.493647
  C      -8.000023      1.122153      4.788058
  C      -7.647493      2.188595      5.772867
  O      -8.518159      2.968321      6.141640
  N      -6.340609      2.227764      6.254275
  C      -6.113434      3.157957      7.211846
  C      -8.073651     -0.218480      5.183112
  H      -3.679748     -4.895554      7.453174
  H      -4.475970     -3.412503      8.020209
  H      -4.877373     -4.973015      8.769540
  H      -5.916902     -5.770446      6.627800
  H      -6.696580     -4.297706      7.202546
  H      -5.439253     -5.860154      4.316040
  H      -5.041308     -4.731575      2.131981
  H      -4.846795     -2.233097      2.038799
  H      -3.170652     -1.318438      6.089642
  H      -5.482997     -2.036802      6.298752
  H      -1.096504      6.814349     -1.053581
  H      -2.388631      5.748829     -0.438828
  H      -2.793130      7.358831     -1.071566
  H      -1.101084      6.812262      1.456776
  H      -1.500201      8.420708      0.832123
  H      -3.689217      9.411643      1.211476
  H      -5.863139      9.343788      2.427595
  H      -6.583970      7.244763      3.586096
  H      -2.820648      5.638327      4.787579
  H      -2.921130      5.325416      2.353074
  H     -10.954525     -2.623154      4.712471
  H     -10.287330     -2.169595      6.297664
  H     -10.267313     -3.883349      5.773644
  H      -8.644250     -3.325349      3.942927
  H      -7.983309     -2.875251      5.523204
  H      -9.300685     -1.579595      2.314934
  H      -9.099755      0.787522      1.583122
  H      -8.318157      2.535588      3.189183
  H      -6.916825      3.676808      7.758547
  H      -7.770598     -0.500089      6.196629
  N      -3.011372      1.801757      3.758911
  H      -2.702904      2.650573      3.275061
  H      -3.725014      1.329029      3.166825
  H      -2.206147      1.177960      3.819891
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.394963757490
  N      -3.110640      0.732097      6.746915
  Mo     -4.121779      2.275141      5.684696
  N      -4.851024      3.407561      7.364457
  C      -4.325228      4.311257      8.348857
  C      -3.325853      3.578244      9.251653
  N      -2.281713      2.938596      8.478095
  C      -1.932720      1.574485      8.777798
  C      -1.916421      0.639197      7.555415
  C      -1.315741      3.815586      7.876183
  C      -1.292641      3.838397      6.319088
  N      -2.595896      3.731363      5.721909
  H      -1.043595      0.909444      6.931146
  H      -1.750315     -0.396503      7.905330
  H      -0.933035      1.486417      9.263315
  H      -2.669931      1.196220      9.498889
  H      -0.777824      4.759197      5.984450
  H      -0.694397      2.979207      5.960053
  H      -1.528935      4.840712      8.230730
  H      -0.283298      3.574322      8.208059
  H      -5.136291      4.756868      8.951944
  H      -3.811951      5.144247      7.835581
  H      -3.863733      2.801238      9.812266
  H      -2.925094      4.302818      9.996124
  C      -4.634960     -4.483304      7.819930
  C      -5.756088     -4.692395      6.794062
  C      -5.477868     -4.026388      5.466882
  C      -5.354133     -4.768375      4.281675
  C      -5.131075     -4.132534      3.052047
  C      -5.014958     -2.744695      2.994083
  C      -5.110079     -1.982681      4.178128
  C      -4.953199     -0.498269      4.081501
  O      -5.180474      0.099518      3.021045
  N      -4.504891      0.182441      5.186513
  C      -3.571814     -0.289430      6.070832
  C      -5.349206     -2.630536      5.396757
  C      -2.051407      6.791790     -0.501998
  C      -1.873199      7.383746      0.902201
  C      -3.161519      7.373631      1.692423
  C      -3.997948      8.499678      1.726878
  C      -5.217961      8.463277      2.411043
  C      -5.621295      7.300330      3.070156
  C      -4.787869      6.167567      3.069506
  C      -5.282041      4.923358      3.759968
  O      -6.454464      4.564076      3.595526
  N      -4.412170      4.194660      4.560929
  C      -3.217955      4.633875      4.982951
  C      -3.568795      6.215010      2.378656
  C     -10.143843     -2.845951      5.414363
  C      -8.767271     -2.630064      4.776350
  C      -8.565539     -1.204315      4.303827
  C      -8.923977     -0.817986      3.003977
  C      -8.819458      0.515142      2.600853
  C      -8.383542      1.491852      3.495772
  C      -7.999002      1.120363      4.789279
  C      -7.648535      2.183822      5.778245
  O      -8.521170      2.959090      6.151325
  N      -6.340931      2.225289      6.258329
  C      -6.115628      3.152107      7.220010
  C      -8.071979     -0.221899      5.178599
  H      -3.684025     -4.897495      7.457997
  H      -4.476731     -3.413516      8.026522
  H      -4.881477     -4.973731      8.774743
  H      -5.923095     -5.767076      6.632175
  H      -6.699546     -4.293354      7.208584
  H      -5.446966     -5.856362      4.320871
  H      -5.049539     -4.727456      2.137092
  H      -4.851223     -2.228893      2.044896
  H      -3.169789     -1.312371      6.094043
  H      -5.481774     -2.033069      6.305529
  H      -1.104446      6.810628     -1.061714
  H      -2.396572      5.747370     -0.442925
  H      -2.800448      7.357193     -1.076757
  H      -1.103262      6.811406      1.448518
  H      -1.502119      8.419755      0.823033
  H      -3.688854      9.413477      1.206353
  H      -5.860414      9.349176      2.426591
  H      -6.581636      7.251925      3.588121
  H      -2.817257      5.641947      4.783796
  H      -2.923624      5.327235      2.350006
  H     -10.949284     -2.626726      4.696173
  H     -10.283094     -2.179374      6.283687
  H     -10.261768     -3.890917      5.752631
  H      -8.638106     -3.324479      3.925006
  H      -7.978052     -2.880402      5.507495
  H      -9.290892     -1.573576      2.302793
  H      -9.093050      0.797470      1.581244
  H      -8.316418      2.539819      3.195552
  H      -6.919526      3.667194      7.769265
  H      -7.770673     -0.507435      6.191313
  N      -3.020930      1.783022      3.761168
  H      -2.709197      2.625315      3.268005
  H      -3.740313      1.309940      3.176677
  H      -2.219785      1.154378      3.824553
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.394430214794
  N      -3.086532      0.704772      6.764576
  Mo     -4.142558      2.243911      5.735555
  N      -4.811769      3.363212      7.451229
  C      -4.248087      4.256392      8.425144
  C      -3.210809      3.527124      9.283986
  N      -2.192364      2.896042      8.467119
  C      -1.828513      1.530992      8.747556
  C      -1.858884      0.606484      7.521582
  C      -1.248640      3.775932      7.822294
  C      -1.282142      3.797906      6.263685
  N      -2.608383      3.696842      5.715665
  H      -1.012322      0.873397      6.862159
  H      -1.685942     -0.432296      7.857866
  H      -0.811928      1.445317      9.193072
  H      -2.537496      1.144901      9.493150
  H      -0.778307      4.716614      5.911347
  H      -0.698617      2.941325      5.883253
  H      -1.444862      4.799993      8.179769
  H      -0.206493      3.532893      8.116480
  H      -5.037695      4.696245      9.059491
  H      -3.752296      5.092615      7.900604
  H      -3.723399      2.746653      9.862859
  H      -2.781887      4.250365     10.011793
  C      -4.740254     -4.438526      8.051382
  C      -5.896385     -4.617452      7.059788
  C      -5.614913     -4.015837      5.706352
  C      -5.541145     -4.801261      4.549495
  C      -5.315047     -4.216974      3.297565
  C      -5.155672     -2.838380      3.187200
  C      -5.210159     -2.035268      4.340419
  C      -5.041936     -0.555847      4.199067
  O      -5.312290      0.020445      3.132234
  N      -4.550218      0.142802      5.273552
  C      -3.579175     -0.324437      6.114676
  C      -5.440447     -2.632960      5.582761
  C      -2.338643      6.710072     -0.552407
  C      -2.070884      7.294278      0.841242
  C      -3.310799      7.308415      1.701903
  C      -4.123047      8.446841      1.781810
  C      -5.306428      8.430197      2.526462
  C      -5.696196      7.275062      3.200987
  C      -4.883606      6.131520      3.158145
  C      -5.361026      4.893693      3.866911
  O      -6.535501      4.535762      3.748533
  N      -4.465827      4.165135      4.628272
  C      -3.251058      4.606059      5.010018
  C      -3.701236      6.159996      2.406415
  C      -9.803883     -2.839454      4.930117
  C      -8.424605     -2.499409      4.353269
  C      -8.294554     -1.035106      4.002055
  C      -8.639064     -0.568650      2.727395
  C      -8.619734      0.800832      2.434032
  C      -8.251265      1.725223      3.410636
  C      -7.868299      1.270610      4.678022
  C      -7.586517      2.261646      5.762857
  O      -8.507709      2.956352      6.195379
  N      -6.292848      2.298734      6.276844
  C      -6.086196      3.139699      7.314899
  C      -7.881972     -0.100046      4.961298
  H      -3.825490     -4.923756      7.682179
  H      -4.512538     -3.373544      8.211111
  H      -4.990160     -4.877238      9.028223
  H      -6.129056     -5.684403      6.937795
  H      -6.805069     -4.151051      7.478033
  H      -5.673258     -5.882947      4.628309
  H      -5.268845     -4.844659      2.405312
  H      -4.990097     -2.363657      2.219599
  H      -3.176140     -1.345336      6.119872
  H      -5.539074     -2.000820      6.467329
  H      -1.424751      6.711082     -1.164017
  H      -2.701216      5.674183     -0.477886
  H      -3.106251      7.293357     -1.081334
  H      -1.284613      6.704848      1.340534
  H      -1.684531      8.321038      0.743449
  H      -3.826839      9.353300      1.247852
  H      -5.930223      9.324704      2.575943
  H      -6.628608      7.241266      3.765801
  H      -2.856796      5.614483      4.806608
  H      -3.078697      5.263397      2.340429
  H     -10.600729     -2.604391      4.209830
  H      -9.999695     -2.257235      5.842358
  H      -9.874311     -3.908840      5.180409
  H      -8.236962     -3.109297      3.455568
  H      -7.643891     -2.770305      5.081183
  H      -8.934120     -1.287836      1.958934
  H      -8.885212      1.146985      1.434097
  H      -8.235254      2.795049      3.195097
  H      -6.886421      3.641991      7.876346
  H      -7.588627     -0.446567      5.954822
  N      -3.114734      1.734502      3.777803
  H      -2.811020      2.574235      3.277683
  H      -3.860257      1.272799      3.220479
  H      -2.316236      1.092200      3.819043
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6149.628293097828
  N      -3.006782      0.710765      6.709807
  Mo     -4.093934      2.233420      5.683386
  N      -4.825242      3.290700      7.417269
  C      -4.294253      4.177751      8.416115
  C      -3.247498      3.470768      9.276489
  N      -2.197345      2.888542      8.463332
  C      -1.798440      1.528152      8.725969
  C      -1.786028      0.631643      7.483410
  C      -1.265549      3.809039      7.843512
  C      -1.275562      3.855992      6.285109
  N      -2.592578      3.728546      5.714279
  H      -0.938570      0.928073      6.839647
  H      -1.597032     -0.410263      7.799447
  H      -0.788366      1.466911      9.184537
  H      -2.507563      1.104890      9.452139
  H      -0.794013      4.793172      5.956673
  H      -0.661888      3.027322      5.901103
  H      -1.492845      4.819241      8.208801
  H      -0.224391      3.588686      8.152574
  H      -5.104316      4.582591      9.047240
  H      -3.813173      5.036163      7.914598
  H      -3.744388      2.665088      9.833734
  H      -2.850269      4.193259     10.020284
  C      -4.695770     -4.413518      8.025407
  C      -5.823699     -4.573964      6.999177
  C      -5.477058     -4.012576      5.647918
  C      -5.372459     -4.819544      4.513930
  C      -5.095288     -4.261329      3.263566
  C      -4.924685     -2.887924      3.130438
  C      -5.015437     -2.067597      4.258842
  C      -4.873154     -0.588155      4.103031
  O      -5.128064     -0.025660      3.018826
  N      -4.431953      0.122708      5.189988
  C      -3.462117     -0.329450      6.036246
  C      -5.283105     -2.639590      5.501699
  C      -2.307430      6.803270     -0.504205
  C      -2.063039      7.370021      0.901507
  C      -3.308108      7.353060      1.750069
  C      -4.139270      8.473193      1.837453
  C      -5.330481      8.425386      2.565874
  C      -5.708211      7.257148      3.215883
  C      -4.875940      6.132646      3.167903
  C      -5.338520      4.876503      3.847719
  O      -6.494493      4.486495      3.704682
  N      -4.441495      4.165167      4.607835
  C      -3.240744      4.636857      5.022121
  C      -3.685909      6.193527      2.431841
  C     -10.327576     -2.579632      5.127822
  C      -8.878471     -2.505053      4.628090
  C      -8.518461     -1.126208      4.141345
  C      -8.727060     -0.768360      2.806936
  C      -8.519800      0.547372      2.372692
  C      -8.094927      1.524387      3.270176
  C      -7.834452      1.169808      4.599517
  C      -7.527488      2.241815      5.603450
  O      -8.435271      3.020297      5.938326
  N      -6.263715      2.250484      6.189982
  C      -6.103380      3.070269      7.251393
  C      -8.035128     -0.150501      5.020268
  H      -3.787752     -4.940313      7.694610
  H      -4.434102     -3.354058      8.166527
  H      -4.990911     -4.820183      9.001137
  H      -6.090651     -5.632668      6.886632
  H      -6.729353     -4.068993      7.372240
  H      -5.522296     -5.897786      4.608245
  H      -5.026024     -4.904282      2.388058
  H      -4.731057     -2.431332      2.162150
  H      -3.027489     -1.334575      6.026526
  H      -5.410783     -1.989690      6.363166
  H      -1.388292      6.827215     -1.106436
  H      -2.654762      5.762986     -0.451343
  H      -3.077691      7.384210     -1.029500
  H      -1.274020      6.785329      1.396793
  H      -1.692680      8.401563      0.823070
  H      -3.854281      9.388822      1.321574
  H      -5.968639      9.305050      2.620264
  H      -6.645410      7.197569      3.766734
  H      -2.870985      5.659030      4.852240
  H      -3.052191      5.312208      2.357947
  H     -11.033515     -2.311379      4.330634
  H     -10.487581     -1.884202      5.957643
  H     -10.573997     -3.588732      5.475749
  H      -8.731290     -3.224019      3.814572
  H      -8.197965     -2.808435      5.432662
  H      -9.072447     -1.527125      2.102302
  H      -8.687656      0.809186      1.328648
  H      -7.941498      2.554323      2.949414
  H      -6.921388      3.554599      7.795646
  H      -7.852686     -0.413938      6.062667
  N      -3.020675      1.782382      3.740415
  H      -2.727112      2.637483      3.263454
  H      -3.742714      1.315348      3.162981
  H      -2.206109      1.151532      3.793992
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.385932380273
  N      -2.948039      0.751713      6.634184
  Mo     -4.015279      2.262298      5.571138
  N      -4.885035      3.258347      7.279684
  C      -4.427845      4.146158      8.314523
  C      -3.411265      3.460411      9.223397
  N      -2.300707      2.919555      8.469545
  C      -1.881816      1.562318      8.736571
  C      -1.771760      0.691545      7.482001
  C      -1.359606      3.881678      7.923031
  C      -1.278843      3.957757      6.371476
  N      -2.557938      3.801285      5.721731
  H      -0.896560      1.021950      6.895659
  H      -1.576215     -0.352849      7.785939
  H      -0.902296      1.522321      9.256005
  H      -2.622469      1.105402      9.409933
  H      -0.808657      4.914097      6.089190
  H      -0.619093      3.157956      6.011417
  H      -1.638603      4.875991      8.287358
  H      -0.334986      3.686443      8.293589
  H      -5.280795      4.516360      8.909134
  H      -3.948450      5.025598      7.848802
  H      -3.918273      2.634679      9.740411
  H      -3.076021      4.181648      9.996630
  C      -4.711394     -4.360076      7.727018
  C      -5.778743     -4.481715      6.632257
  C      -5.334974     -3.932634      5.312714
  C      -5.181525     -4.726185      4.178933
  C      -4.824362     -4.154534      2.956709
  C      -4.625980     -2.783135      2.855476
  C      -4.763846     -1.991450      3.986252
  C      -4.616251     -0.517389      3.883900
  O      -4.809324      0.076520      2.797445
  N      -4.261605      0.162705      5.016516
  C      -3.334811     -0.293575      5.908150
  C      -5.104884     -2.572024      5.197966
  C      -1.991707      6.972354     -0.409707
  C      -1.849433      7.523047      1.016782
  C      -3.139464      7.458151      1.788859
  C      -4.005523      8.550155      1.843132
  C      -5.235082      8.457120      2.497874
  C      -5.615527      7.271432      3.105460
  C      -4.750736      6.174892      3.090664
  C      -5.214797      4.895733      3.719829
  O      -6.341923      4.472724      3.504328
  N      -4.346842      4.202908      4.516366
  C      -3.183300      4.705934      5.012749
  C      -3.522174      6.282044      2.428208
  C     -10.893608     -2.425557      5.781031
  C      -9.434260     -2.632026      5.347689
  C      -8.888570     -1.421137      4.637366
  C      -9.030553     -1.306444      3.256736
  C      -8.658975     -0.141432      2.587845
  C      -8.149975      0.946652      3.289040
  C      -7.950602      0.838123      4.668835
  C      -7.563949      2.055366      5.472204
  O      -8.432829      2.939735      5.649102
  N      -6.313679      2.106549      6.084518
  C      -6.167689      3.024190      7.071879
  C      -8.302339     -0.352282      5.327595
  H      -3.802073     -4.916279      7.447823
  H      -4.424403     -3.309468      7.886868
  H      -5.076940     -4.758803      8.680443
  H      -6.076450     -5.523020      6.490196
  H      -6.689372     -3.949302      6.947353
  H      -5.360284     -5.802048      4.248474
  H      -4.722010     -4.783002      2.077130
  H      -4.385747     -2.303233      1.910065
  H      -2.874289     -1.285044      5.898919
  H      -5.272153     -1.931364      6.055401
  H      -1.039558      7.032227     -0.954953
  H      -2.310468      5.923254     -0.394818
  H      -2.745426      7.540474     -0.970249
  H      -1.075612      6.953360      1.548463
  H      -1.506092      8.564064      0.975275
  H      -3.718552      9.479580      1.359512
  H      -5.899790      9.315298      2.526703
  H      -6.580624      7.175361      3.597582
  H      -2.833731      5.740113      4.886480
  H      -2.862258      5.422928      2.379201
  H     -11.536208     -2.216408      4.916028
  H     -10.977793     -1.579327      6.465150
  H     -11.284033     -3.311016      6.287989
  H      -9.365295     -3.496006      4.683453
  H      -8.828086     -2.876615      6.228659
  H      -9.456272     -2.139970      2.698368
  H      -8.780964     -0.074763      1.507566
  H      -7.882632      1.870123      2.781593
  H      -7.000782      3.511252      7.583451
  H      -8.172131     -0.421238      6.407894
  N      -2.812664      1.890105      3.691696
  H      -2.515271      2.764437      3.254867
  H      -3.483476      1.418761      3.062730
  H      -1.964962      1.257099      3.790233
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.392363095353
  N      -3.053755      0.770686      6.706089
  Mo     -4.070921      2.288822      5.612266
  N      -4.908686      3.351811      7.279136
  C      -4.449604      4.255956      8.299439
  C      -3.460013      3.552748      9.233017
  N      -2.361679      2.959323      8.502296
  C      -1.981204      1.599247      8.796182
  C      -1.886315      0.693158      7.558912
  C      -1.398860      3.876587      7.953135
  C      -1.305129      3.918547      6.401251
  N      -2.579281      3.785513      5.744337
  H      -0.996210      0.991819      6.973697
  H      -1.718741     -0.350130      7.889480
  H      -1.002201      1.538431      9.324765
  H      -2.737334      1.182425      9.475040
  H      -0.805568      4.859613      6.103244
  H      -0.663420      3.085867      6.058056
  H      -1.660292      4.890500      8.305805
  H      -0.378700      3.661400      8.334455
  H      -5.299369      4.659768      8.878209
  H      -3.948168      5.116593      7.819423
  H      -3.993684      2.751263      9.762393
  H      -3.113709      4.282130      9.999089
  C      -4.643320     -4.532273      7.602236
  C      -5.738770     -4.666782      6.534923
  C      -5.371887     -4.000965      5.234707
  C      -5.190920     -4.725649      4.046386
  C      -4.874913     -4.072384      2.847315
  C      -4.732492     -2.685692      2.822601
  C      -4.896816     -1.949568      4.007787
  C      -4.754676     -0.468273      3.957193
  O      -4.941848      0.152066      2.897134
  N      -4.374191      0.195494      5.094330
  C      -3.458189     -0.265595      6.002439
  C      -5.218813     -2.610798      5.196622
  C      -1.906948      6.921915     -0.450768
  C      -1.767414      7.488670      0.968975
  C      -3.071223      7.449421      1.730358
  C      -3.925585      8.561271      1.760147
  C      -5.164054      8.494069      2.407220
  C      -5.567819      7.314115      3.032828
  C      -4.715886      6.197027      3.041131
  C      -5.207092      4.928362      3.689144
  O      -6.353511      4.531132      3.456271
  N      -4.351847      4.216431      4.515813
  C      -3.187579      4.691836      5.005438
  C      -3.478286      6.275917      2.386805
  C     -10.649624     -2.568412      5.915575
  C      -9.217526     -2.661678      5.373050
  C      -8.799967     -1.393742      4.654152
  C      -9.044584     -1.242729      3.283617
  C      -8.773827     -0.041614      2.637858
  C      -8.275490      1.052084      3.343883
  C      -7.991866      0.915641      4.705651
  C      -7.616217      2.110317      5.529582
  O      -8.490326      2.943748      5.775204
  N      -6.343693      2.180775      6.076239
  C      -6.172192      3.119258      7.044956
  C      -8.235118     -0.309072      5.346093
  H      -3.708831     -5.003205      7.265903
  H      -4.423216     -3.473328      7.818534
  H      -4.949530     -5.012281      8.544842
  H      -5.962634     -5.725037      6.342189
  H      -6.673902     -4.219367      6.916407
  H      -5.307201     -5.812544      4.058959
  H      -4.743676     -4.652885      1.928793
  H      -4.500126     -2.146387      1.899868
  H      -3.018903     -1.272342      6.017450
  H      -5.400264     -2.024249      6.104053
  H      -0.947850      6.961461     -0.988068
  H      -2.242381      5.873266     -0.422076
  H      -2.648855      7.492853     -1.029361
  H      -1.002815      6.913351      1.519468
  H      -1.406494      8.529811      0.916396
  H      -3.618102      9.488449      1.262251
  H      -5.821313      9.369404      2.417979
  H      -6.543057      7.240284      3.519815
  H      -2.813341      5.716985      4.854218
  H      -2.821615      5.396087      2.358793
  H     -11.368338     -2.393069      5.099918
  H     -10.744416     -1.731002      6.629102
  H     -10.938384     -3.500363      6.433336
  H      -9.138677     -3.519726      4.679379
  H      -8.528441     -2.872138      6.213038
  H      -9.464303     -2.080794      2.719853
  H      -8.968603      0.052181      1.565905
  H      -8.087476      2.006900      2.849715
  H      -7.005183      3.632925      7.545789
  H      -8.026039     -0.403252      6.417285
  N      -2.867501      1.839053      3.746097
  H      -2.535301      2.693105      3.287646
  H      -3.553686      1.370401      3.119492
  H      -2.050381      1.187981      3.853028
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.395732806007
  N      -3.074215      0.745569      6.676677
  Mo     -4.117776      2.271655      5.614913
  N      -4.886194      3.320743      7.319633
  C      -4.401658      4.208532      8.342378
  C      -3.386836      3.495850      9.236917
  N      -2.309841      2.913148      8.463673
  C      -1.927416      1.550734      8.734010
  C      -1.878886      0.655701      7.488935
  C      -1.354035      3.825763      7.888109
  C      -1.306948      3.870979      6.331773
  N      -2.602197      3.751707      5.711272
  H      -1.007217      0.946034      6.873510
  H      -1.713704     -0.390700      7.806349
  H      -0.932361      1.484606      9.228491
  H      -2.663296      1.131487      9.433778
  H      -0.811183      4.809213      6.021466
  H      -0.681221      3.037169      5.967222
  H      -1.593718      4.839961      8.249540
  H      -0.325965      3.598837      8.239203
  H      -5.235644      4.602134      8.949617
  H      -3.912272      5.076415      7.863499
  H      -3.903252      2.685018      9.769457
  H      -3.021496      4.216262     10.001800
  C      -4.714524     -4.505900      7.802299
  C      -5.801927     -4.676785      6.733256
  C      -5.423586     -4.041346      5.414838
  C      -5.204350     -4.807488      4.260289
  C      -4.866216     -4.198824      3.045407
  C      -4.744328     -2.812665      2.961790
  C      -4.954659     -2.022123      4.109377
  C      -4.844707     -0.531679      3.996999
  O      -5.042052      0.047124      2.914674
  N      -4.448687      0.167187      5.112137
  C      -3.504039     -0.289326      5.989675
  C      -5.292152     -2.645616      5.321530
  C      -2.063709      6.952842     -0.454219
  C      -1.879811      7.495375      0.970039
  C      -3.162205      7.459432      1.765680
  C      -4.004166      8.578812      1.832156
  C      -5.226966      8.514697      2.508307
  C      -5.627377      7.330314      3.127344
  C      -4.786317      6.205680      3.100309
  C      -5.273348      4.932409      3.741038
  O      -6.427127      4.543083      3.529570
  N      -4.402981      4.208918      4.540345
  C      -3.221567      4.672670      5.000080
  C      -3.564591      6.281750      2.416776
  C     -10.529308     -2.471457      5.687032
  C      -9.087392     -2.563982      5.170306
  C      -8.651607     -1.294842      4.480287
  C      -8.886469     -1.107912      3.108173
  C      -8.600257      0.112290      2.494683
  C      -8.098143      1.177940      3.242069
  C      -7.832462      0.998075      4.604828
  C      -7.506554      2.174894      5.466913
  O      -8.412252      2.967493      5.726784
  N      -6.247842      2.251447      6.039455
  C      -6.141121      3.099484      7.086449
  C      -8.088757     -0.238025      5.207386
  H      -3.775747     -4.981513      7.483257
  H      -4.501027     -3.440984      7.984619
  H      -5.021917     -4.959179      8.756751
  H      -6.012137     -5.748284      6.572943
  H      -6.742225     -4.225431      7.093528
  H      -5.303221     -5.894975      4.313631
  H      -4.699337     -4.815377      2.158357
  H      -4.484975     -2.321192      2.021650
  H      -3.061457     -1.293835      5.986638
  H      -5.502612     -2.026416      6.197731
  H      -1.118909      6.989497     -1.016005
  H      -2.411350      5.908802     -0.433620
  H      -2.813064      7.542323     -1.003043
  H      -1.107932      6.902974      1.489589
  H      -1.508408      8.532124      0.923259
  H      -3.700695      9.508115      1.339747
  H      -5.874140      9.394753      2.546831
  H      -6.590398      7.258736      3.636367
  H      -2.846083      5.697295      4.851919
  H      -2.920451      5.397053      2.359412
  H     -11.229704     -2.278326      4.860784
  H     -10.631870     -1.647083      6.410667
  H     -10.833001     -3.406916      6.184276
  H      -9.003993     -3.408876      4.464349
  H      -8.416898     -2.789621      6.015668
  H      -9.311621     -1.927055      2.520097
  H      -8.786363      0.240599      1.425449
  H      -7.905199      2.148774      2.781689
  H      -6.989741      3.571190      7.600301
  H      -7.899526     -0.360269      6.278622
  N      -2.977146      1.820628      3.716907
  H      -2.635676      2.667732      3.254632
  H      -3.690191      1.371056      3.107895
  H      -2.190283      1.151851      3.797433
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.398699578536
  N      -3.121489      0.744661      6.711126
  Mo     -4.168729      2.275697      5.658052
  N      -4.875939      3.360715      7.377418
  C      -4.341832      4.250107      8.370707
  C      -3.310562      3.532495      9.244016
  N      -2.264290      2.920873      8.445744
  C      -1.893474      1.556010      8.719230
  C      -1.899655      0.644557      7.484637
  C      -1.307434      3.807998      7.829635
  C      -1.300870      3.827425      6.271720
  N      -2.614248      3.723959      5.690220
  H      -1.045340      0.911134      6.836374
  H      -1.737806     -0.396949      7.811041
  H      -0.884670      1.481612      9.181579
  H      -2.612424      1.154837      9.447595
  H      -0.794395      4.749207      5.932698
  H      -0.703259      2.976790      5.904920
  H      -1.517670      4.830186      8.180091
  H      -0.274194      3.567550      8.155609
  H      -5.150228      4.666909      8.996636
  H      -3.852965      5.102313      7.865227
  H      -3.821545      2.738403      9.805784
  H      -2.910274      4.257897      9.984990
  C      -4.656223     -4.568288      7.948107
  C      -5.803003     -4.742341      6.947362
  C      -5.522163     -4.078287      5.615626
  C      -5.355799     -4.840065      4.453461
  C      -5.096168     -4.232420      3.222477
  C      -4.993679     -2.849265      3.129975
  C      -5.143842     -2.054316      4.282863
  C      -5.024555     -0.562330      4.133507
  O      -5.284371     -0.009867      3.050251
  N      -4.569235      0.161416      5.212079
  C      -3.599907     -0.293585      6.060597
  C      -5.415766     -2.677810      5.513685
  C      -2.146231      6.860423     -0.484276
  C      -1.929139      7.410341      0.932197
  C      -3.197228      7.401253      1.749035
  C      -4.019491      8.532645      1.820611
  C      -5.229691      8.494739      2.519679
  C      -5.636790      7.324750      3.156399
  C      -4.815398      6.188058      3.122174
  C      -5.308942      4.930267      3.781668
  O      -6.469080      4.555063      3.598977
  N      -4.435570      4.204089      4.565887
  C      -3.232613      4.648691      4.983939
  C      -3.606056      6.238044      2.416357
  C     -10.121227     -2.693667      5.286392
  C      -8.702960     -2.534502      4.721660
  C      -8.452673     -1.148564      4.199405
  C      -8.765118     -0.805137      2.875510
  C      -8.630183      0.516158      2.430648
  C      -8.209837      1.513507      3.310863
  C      -7.877908      1.173679      4.628014
  C      -7.608852      2.238670      5.640036
  O      -8.547049      2.946325      6.008755
  N      -6.319346      2.348479      6.142666
  C      -6.150863      3.171932      7.196493
  C      -7.981511     -0.150786      5.054826
  H      -3.729304     -5.018866      7.563716
  H      -4.456718     -3.505101      8.134820
  H      -4.894120     -5.042727      8.909955
  H      -5.993484     -5.819212      6.787233
  H      -6.726351     -4.319062      7.374384
  H      -5.435432     -5.927568      4.513768
  H      -4.972094     -4.847577      2.330940
  H      -4.791171     -2.363969      2.175960
  H      -3.181168     -1.307390      6.061804
  H      -5.577307     -2.060147      6.396676
  H      -1.211231      6.877631     -1.062717
  H      -2.509471      5.823616     -0.449516
  H      -2.895221      7.457165     -1.023913
  H      -1.159156      6.810462      1.442175
  H      -1.542742      8.438858      0.871360
  H      -3.710924      9.449656      1.316356
  H      -5.860143      9.382960      2.562463
  H      -6.589467      7.273299      3.683327
  H      -2.838824      5.661343      4.808887
  H      -2.978581      5.347363      2.357287
  H     -10.874373     -2.489055      4.512886
  H     -10.292852     -1.989905      6.111146
  H     -10.284940     -3.712039      5.664470
  H      -8.548675     -3.263271      3.912608
  H      -7.975104     -2.770426      5.506497
  H      -9.123223     -1.578486      2.191546
  H      -8.867069      0.770523      1.397254
  H      -8.129201      2.552325      2.986970
  H      -6.966855      3.653212      7.750721
  H      -7.727627     -0.401977      6.086775
  N      -3.093942      1.773591      3.734241
  H      -2.748235      2.604447      3.250015
  H      -3.832365      1.328557      3.154316
  H      -2.329057      1.099009      3.801250
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.398255236384
  N      -3.049730      0.760254      6.703259
  Mo     -4.112399      2.272457      5.630517
  N      -4.887955      3.318287      7.355875
  C      -4.375569      4.210227      8.362098
  C      -3.336936      3.517159      9.246533
  N      -2.265827      2.934023      8.463755
  C      -1.865247      1.574492      8.733845
  C      -1.836102      0.676149      7.491671
  C      -1.322075      3.850645      7.870239
  C      -1.282931      3.878559      6.314807
  N      -2.581143      3.750080      5.704095
  H      -0.977808      0.963003      6.857373
  H      -1.661448     -0.367867      7.810496
  H      -0.860643      1.520073      9.208658
  H      -2.583551      1.149245      9.448879
  H      -0.791617      4.814152      5.991842
  H      -0.656481      3.045069      5.956944
  H      -1.566054      4.865762      8.220125
  H      -0.290982      3.633742      8.217098
  H      -5.199337      4.606988      8.981696
  H      -3.899275      5.075741      7.866051
  H      -3.836520      2.710450      9.799741
  H      -2.960574      4.249053      9.993418
  C      -4.606045     -4.576929      7.859359
  C      -5.760646     -4.701192      6.857855
  C      -5.452323     -4.058549      5.532721
  C      -5.297926     -4.823135      4.372633
  C      -5.012753     -4.217490      3.147415
  C      -4.876219     -2.837358      3.067230
  C      -5.016738     -2.054086      4.220985
  C      -4.884716     -0.569940      4.089664
  O      -5.121850     -0.009524      3.005470
  N      -4.466733      0.151254      5.181759
  C      -3.500614     -0.288646      6.040946
  C      -5.310151     -2.671167      5.438818
  C      -2.101520      6.919269     -0.481617
  C      -1.899311      7.459599      0.941250
  C      -3.171110      7.427083      1.750866
  C      -4.010716      8.544217      1.823948
  C      -5.225783      8.482566      2.512240
  C      -5.619781      7.303022      3.136407
  C      -4.780091      6.181391      3.103491
  C      -5.259048      4.910148      3.747959
  O      -6.403282      4.507615      3.538636
  N      -4.388281      4.201533      4.545751
  C      -3.199212      4.668579      4.995109
  C      -3.566421      6.255404      2.406933
  C     -10.435183     -2.610250      5.410256
  C      -8.978760     -2.558206      4.923759
  C      -8.631595     -1.216341      4.327325
  C      -8.859693     -0.947547      2.972774
  C      -8.640958      0.333271      2.447427
  C      -8.217082      1.371440      3.275409
  C      -7.958740      1.108202      4.624054
  C      -7.672399      2.218670      5.587035
  O      -8.600538      2.959044      5.933587
  N      -6.387313      2.315747      6.105212
  C      -6.179527      3.151169      7.153409
  C      -8.151021     -0.180575      5.133846
  H      -3.702197     -5.072814      7.475967
  H      -4.354135     -3.521121      8.042268
  H      -4.865781     -5.036151      8.822985
  H      -6.002472     -5.760056      6.692757
  H      -6.664579     -4.234725      7.283118
  H      -5.409509     -5.908255      4.429092
  H      -4.900416     -4.829639      2.251543
  H      -4.665351     -2.344680      2.119259
  H      -3.058867     -1.292388      6.039867
  H      -5.462379     -2.051883      6.323682
  H      -1.163498      6.952326     -1.054433
  H      -2.452776      5.877915     -0.458385
  H      -2.854392      7.512387     -1.020016
  H      -1.124181      6.864686      1.449511
  H      -1.525974      8.493583      0.891449
  H      -3.712782      9.469818      1.327550
  H      -5.870990      9.360824      2.555502
  H      -6.576593      7.232449      3.654416
  H      -2.821631      5.689939      4.840180
  H      -2.925375      5.373817      2.344385
  H     -11.131464     -2.419307      4.581275
  H     -10.616184     -1.845871      6.178244
  H     -10.674607     -3.592730      5.841305
  H      -8.815143     -3.345935      4.173271
  H      -8.308896     -2.782034      5.768422
  H      -9.219462     -1.749013      2.324303
  H      -8.814578      0.523855      1.388230
  H      -8.067331      2.379022      2.885886
  H      -6.986042      3.649116      7.703762
  H      -7.955652     -0.371219      6.191383
  N      -2.990705      1.773388      3.731372
  H      -2.625914      2.606664      3.264486
  H      -3.712302      1.336817      3.127740
  H      -2.231746      1.094115      3.819301
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.401118718115
  N      -3.028265      0.734349      6.713786
  Mo     -4.130879      2.240445      5.668613
  N      -4.837844      3.281366      7.420042
  C      -4.294252      4.173788      8.409983
  C      -3.225753      3.483137      9.259762
  N      -2.179520      2.903847      8.439384
  C      -1.765300      1.546863      8.693595
  C      -1.783431      0.649693      7.450752
  C      -1.258324      3.818643      7.809733
  C      -1.269151      3.834390      6.252547
  N      -2.587020      3.707696      5.684572
  H      -0.951283      0.936015      6.782232
  H      -1.597044     -0.394293      7.762056
  H      -0.741860      1.495858      9.127091
  H      -2.453054      1.119740      9.436751
  H      -0.785984      4.766370      5.906928
  H      -0.656688      2.996291      5.879945
  H      -1.493785      4.836073      8.160341
  H      -0.215738      3.605953      8.124352
  H      -5.097273      4.573028      9.054582
  H      -3.832285      5.038325      7.898340
  H      -3.702644      2.674420      9.830113
  H      -2.827364      4.217677      9.992659
  C      -4.648715     -4.568441      8.082696
  C      -5.838158     -4.667433      7.120033
  C      -5.541320     -4.070292      5.767320
  C      -5.423240     -4.873670      4.627527
  C      -5.151499     -4.311957      3.377018
  C      -4.994695     -2.936263      3.247906
  C      -5.100481     -2.111950      4.379276
  C      -4.959813     -0.631407      4.197501
  O      -5.215808     -0.098235      3.105445
  N      -4.511132      0.112435      5.263085
  C      -3.511810     -0.318436      6.086194
  C      -5.375402     -2.686969      5.625076
  C      -2.335598      6.912615     -0.523489
  C      -2.061957      7.426366      0.897317
  C      -3.297709      7.399197      1.761760
  C      -4.120032      8.525852      1.883569
  C      -5.305236      8.470320      2.623028
  C      -5.686761      7.287287      3.250624
  C      -4.862452      6.155882      3.169380
  C      -5.326296      4.882255      3.822065
  O      -6.480201      4.486037      3.647781
  N      -4.431995      4.169553      4.592350
  C      -3.225737      4.630195      4.998678
  C      -3.678841      6.223752      2.421817
  C     -10.261045     -2.609381      4.958913
  C      -8.786029     -2.473040      4.551861
  C      -8.458906     -1.083082      4.069743
  C      -8.631618     -0.724068      2.727393
  C      -8.444064      0.601711      2.309051
  C      -8.070627      1.582810      3.227522
  C      -7.850272      1.224731      4.561949
  C      -7.595330      2.265989      5.606204
  O      -8.535572      2.964050      5.997504
  N      -6.318079      2.344053      6.139484
  C      -6.125190      3.150770      7.209700
  C      -8.040386     -0.098808      4.970600
  H      -3.780918     -5.116160      7.687420
  H      -4.343652     -3.520898      8.225613
  H      -4.898913     -4.987684      9.067252
  H      -6.129038     -5.721324      6.992882
  H      -6.707754     -4.151358      7.559818
  H      -5.555028     -5.954228      4.719941
  H      -5.068889     -4.954807      2.498775
  H      -4.796057     -2.479829      2.278375
  H      -3.071448     -1.323308      6.075742
  H      -5.499173     -2.036143      6.492845
  H      -1.423241      6.940095     -1.136644
  H      -2.702719      5.876399     -0.500606
  H      -3.101699      7.526250     -1.018816
  H      -1.274165      6.811356      1.361052
  H      -1.675011      8.455793      0.847090
  H      -3.832178      9.454447      1.385264
  H      -5.937143      9.356226      2.704464
  H      -6.621165      7.222148      3.809375
  H      -2.849672      5.650326      4.831312
  H      -3.051194      5.334710      2.322610
  H     -10.923018     -2.383483      4.110885
  H     -10.507288     -1.907826      5.768394
  H     -10.484030     -3.628054      5.308414
  H      -8.557032     -3.200590      3.757996
  H      -8.147925     -2.730095      5.409529
  H      -8.928347     -1.488457      2.005072
  H      -8.577783      0.866128      1.259709
  H      -7.924560      2.618686      2.917104
  H      -6.929926      3.659057      7.755017
  H      -7.877750     -0.364723      6.017566
  N      -3.093673      1.715223      3.729374
  H      -2.734276      2.541116      3.245199
  H      -3.843094      1.285577      3.155398
  H      -2.343680      1.032257      3.793144
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.401027408225
  N      -3.063389      0.734026      6.680668
  Mo     -4.168744      2.248227      5.649976
  N      -4.828476      3.288249      7.409997
  C      -4.276072      4.178311      8.396183
  C      -3.204834      3.478523      9.231343
  N      -2.171484      2.900530      8.400315
  C      -1.761643      1.541260      8.643632
  C      -1.803061      0.650093      7.395369
  C      -1.252700      3.812112      7.766174
  C      -1.278745      3.817003      6.212048
  N      -2.604127      3.696367      5.656714
  H      -0.984862      0.945400      6.713602
  H      -1.603746     -0.393483      7.696451
  H      -0.731534      1.486410      9.060263
  H      -2.438280      1.113004      9.396683
  H      -0.792713      4.743226      5.855758
  H      -0.676703      2.971699      5.839789
  H      -1.486303      4.830642      8.113246
  H      -0.207568      3.601410      8.073997
  H      -5.070435      4.573541      9.053621
  H      -3.821043      5.045991      7.883070
  H      -3.679044      2.667156      9.800651
  H      -2.799245      4.207276      9.966245
  C      -4.698817     -4.462450      8.152307
  C      -5.884034     -4.615120      7.190199
  C      -5.600815     -4.041420      5.820299
  C      -5.461239     -4.866306      4.696966
  C      -5.197736     -4.322911      3.433666
  C      -5.060281     -2.945114      3.276723
  C      -5.178227     -2.102286      4.391328
  C      -5.033373     -0.623550      4.190622
  O      -5.250780     -0.103204      3.084848
  N      -4.579823      0.122862      5.253419
  C      -3.565767     -0.314496      6.056329
  C      -5.455805     -2.657560      5.647455
  C      -2.313774      6.947162     -0.506411
  C      -2.027424      7.428097      0.923308
  C      -3.263424      7.416819      1.788150
  C      -4.058331      8.561115      1.929929
  C      -5.241337      8.522805      2.674228
  C      -5.648284      7.339773      3.287132
  C      -4.852707      6.189435      3.182883
  C      -5.338735      4.917592      3.823729
  O      -6.503511      4.550773      3.653961
  N      -4.452461      4.183114      4.584796
  C      -3.236703      4.626003      4.974921
  C      -3.670653      6.240219      2.431621
  C     -10.142026     -2.771300      4.875777
  C      -8.677784     -2.546610      4.471343
  C      -8.418342     -1.126255      4.045556
  C      -8.622072     -0.729144      2.717059
  C      -8.474846      0.606237      2.342299
  C      -8.106652      1.567071      3.284973
  C      -7.856597      1.179729      4.606665
  C      -7.577798      2.212327      5.658451
  O      -8.511878      2.898361      6.086884
  N      -6.291595      2.302821      6.163518
  C      -6.107948      3.159619      7.197436
  C      -8.014021     -0.159825      4.978866
  H      -3.814215     -4.993011      7.769022
  H      -4.426610     -3.404484      8.275135
  H      -4.939540     -4.868769      9.145644
  H      -6.143263     -5.680669      7.092298
  H      -6.767780     -4.113083      7.619100
  H      -5.573691     -5.948033      4.811631
  H      -5.103000     -4.981784      2.568597
  H      -4.866149     -2.502185      2.298704
  H      -3.131073     -1.321940      6.035877
  H      -5.588699     -1.991138      6.502560
  H      -1.400386      6.961586     -1.118512
  H      -2.708529      5.920671     -0.502074
  H      -3.062755      7.589821     -0.991335
  H      -1.255669      6.785015      1.376355
  H      -1.614071      8.448272      0.891396
  H      -3.749292      9.490928      1.445425
  H      -5.851073      9.423012      2.772471
  H      -6.580663      7.289815      3.851191
  H      -2.849234      5.641273      4.802774
  H      -3.061979      5.338446      2.321295
  H     -10.818607     -2.548800      4.037384
  H     -10.420167     -2.112162      5.711365
  H     -10.311579     -3.812593      5.187612
  H      -8.413974     -3.232125      3.649674
  H      -8.022391     -2.798895      5.316305
  H      -8.904301     -1.477667      1.970446
  H      -8.632340      0.899246      1.301137
  H      -7.984609      2.612671      3.003879
  H      -6.915497      3.675417      7.730473
  H      -7.823698     -0.456223      6.015414
  N      -3.162990      1.731666      3.696049
  H      -2.817867      2.558114      3.201108
  H      -3.912362      1.288234      3.137288
  H      -2.399778      1.056949      3.755891
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.402158829464
  N      -3.025619      0.753459      6.664177
  Mo     -4.149465      2.248972      5.621408
  N      -4.858434      3.255645      7.387125
  C      -4.326394      4.152944      8.379154
  C      -3.248524      3.471958      9.223589
  N      -2.191529      2.916258      8.407258
  C      -1.757325      1.562439      8.643237
  C      -1.769388      0.683848      7.385186
  C      -1.283382      3.849259      7.791230
  C      -1.282925      3.854773      6.238619
  N      -2.597547      3.715929      5.662867
  H      -0.950810      1.000169      6.713709
  H      -1.555612     -0.360532      7.675763
  H      -0.730393      1.524413      9.069874
  H      -2.433290      1.113587      9.384698
  H      -0.806239      4.789531      5.891516
  H      -0.661062      3.020468      5.874368
  H      -1.546528      4.862014      8.134593
  H      -0.239220      3.661354      8.117718
  H      -5.133010      4.531094      9.031850
  H      -3.884361      5.031007      7.872080
  H      -3.713074      2.650749      9.786725
  H      -2.865432      4.207496      9.963780
  C      -4.624347     -4.520178      8.094000
  C      -5.831130     -4.631765      7.152612
  C      -5.553989     -4.055661      5.785041
  C      -5.424495     -4.878381      4.658894
  C      -5.161476     -4.333451      3.397361
  C      -5.012908     -2.956885      3.245747
  C      -5.119340     -2.116427      4.363892
  C      -4.964457     -0.639079      4.165372
  O      -5.183267     -0.119179      3.060140
  N      -4.531942      0.115604      5.234955
  C      -3.510609     -0.303166      6.038062
  C      -5.401796     -2.672568      5.617836
  C      -2.273442      6.976777     -0.498580
  C      -1.985420      7.441017      0.936389
  C      -3.223332      7.430985      1.798485
  C      -4.014146      8.577873      1.943709
  C      -5.200994      8.539866      2.681870
  C      -5.616517      7.354379      3.284774
  C      -4.824789      6.201861      3.177777
  C      -5.316997      4.924823      3.804191
  O      -6.473923      4.548558      3.603672
  N      -4.437045      4.190617      4.571937
  C      -3.230985      4.645397      4.983162
  C      -3.638350      6.252499      2.433438
  C     -10.306338     -2.713811      4.976207
  C      -8.826196     -2.544526      4.605396
  C      -8.519971     -1.152984      4.116679
  C      -8.686896     -0.809407      2.768275
  C      -8.499680      0.506772      2.338244
  C      -8.122013      1.498783      3.244997
  C      -7.907305      1.159557      4.585280
  C      -7.620685      2.208538      5.616454
  O      -8.553792      2.889345      6.054891
  N      -6.329274      2.306837      6.105591
  C      -6.138314      3.146199      7.151780
  C      -8.109375     -0.157141      5.011250
  H      -3.764107     -5.075704      7.691815
  H      -4.316786     -3.471254      8.216601
  H      -4.859454     -4.924375      9.089314
  H      -6.122825     -5.689242      7.049347
  H      -6.691774     -4.107916      7.600859
  H      -5.544624     -5.959297      4.770246
  H      -5.074404     -4.989982      2.529625
  H      -4.819889     -2.512271      2.268669
  H      -3.058086     -1.303029      6.015389
  H      -5.527354     -2.008508      6.475792
  H      -1.358834      6.988562     -1.108859
  H      -2.677839      5.954036     -0.505041
  H      -3.015572      7.631362     -0.978126
  H      -1.219889      6.786666      1.383930
  H      -1.563497      8.458043      0.915247
  H      -3.699372      9.509297      1.466165
  H      -5.807436      9.442001      2.782520
  H      -6.552558      7.304787      3.842903
  H      -2.854132      5.667108      4.827515
  H      -3.033353      5.348463      2.320903
  H     -10.952438     -2.518269      4.108024
  H     -10.591703     -2.006759      5.768877
  H     -10.511439     -3.733468      5.334784
  H      -8.555756     -3.276377      3.827527
  H      -8.202203     -2.770384      5.482391
  H      -8.972183     -1.583428      2.049730
  H      -8.632375      0.758194      1.283474
  H      -7.969563      2.528812      2.923005
  H      -6.945060      3.666990      7.680708
  H      -7.952845     -0.410949      6.063915
  N      -3.113829      1.740476      3.680799
  H      -2.755791      2.570424      3.201491
  H      -3.853016      1.299852      3.104150
  H      -2.353095      1.066560      3.754616
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.402693590178
  N      -2.973045      0.733144      6.666766
  Mo     -4.132812      2.216281      5.640088
  N      -4.826303      3.200878      7.425901
  C      -4.285041      4.100194      8.412936
  C      -3.183334      3.429401      9.236329
  N      -2.129635      2.891196      8.401556
  C      -1.674451      1.541447      8.622064
  C      -1.702439      0.669270      7.359705
  C      -1.243022      3.837282      7.772246
  C      -1.258959      3.837248      6.219009
  N      -2.579662      3.686820      5.659689
  H      -0.900128      0.996231      6.674349
  H      -1.474987     -0.375943      7.639029
  H      -0.638483      1.513474      9.027082
  H      -2.330157      1.081127      9.374562
  H      -0.794384      4.774617      5.862129
  H      -0.634496      3.007019      5.849838
  H      -1.519162      4.847056      8.115154
  H      -0.192067      3.667483      8.087878
  H      -5.083962      4.467949      9.081073
  H      -3.860752      4.985151      7.902463
  H      -3.627069      2.599586      9.803536
  H      -2.799374      4.167559      9.973536
  C      -4.648068     -4.510587      8.238628
  C      -5.887153     -4.559694      7.334718
  C      -5.609923     -4.038584      5.947743
  C      -5.538023     -4.894848      4.841697
  C      -5.284234     -4.393580      3.560612
  C      -5.092940     -3.027745      3.368838
  C      -5.144469     -2.157338      4.467333
  C      -4.965280     -0.690354      4.233401
  O      -5.206424     -0.186908      3.125992
  N      -4.516428      0.079175      5.286997
  C      -3.473480     -0.329091      6.064520
  C      -5.408394     -2.670119      5.741491
  C      -2.470669      6.990897     -0.545722
  C      -2.115479      7.428368      0.882636
  C      -3.315226      7.414858      1.796912
  C      -4.093156      8.563776      1.987445
  C      -5.248810      8.523383      2.773217
  C      -5.645767      7.333345      3.379269
  C      -4.864705      6.178918      3.228386
  C      -5.338230      4.895797      3.858211
  O      -6.499380      4.519555      3.685106
  N      -4.442225      4.162632      4.607042
  C      -3.227788      4.618157      4.997576
  C      -3.709623      6.232027      2.436054
  C     -10.228910     -2.687287      4.661773
  C      -8.734299     -2.483533      4.373992
  C      -8.425545     -1.069918      3.948329
  C      -8.528878     -0.682652      2.606044
  C      -8.352825      0.654971      2.230550
  C      -8.019965      1.618360      3.185032
  C      -7.856513      1.232779      4.519582
  C      -7.598040      2.237871      5.600524
  O      -8.543135      2.887769      6.061303
  N      -6.309632      2.322109      6.103813
  C      -6.111122      3.109610      7.190381
  C      -8.069131     -0.099696      4.891760
  H      -3.842467     -5.137122      7.828960
  H      -4.262432     -3.483123      8.322131
  H      -4.881894     -4.870015      9.250828
  H      -6.256929     -5.593606      7.266627
  H      -6.694899     -3.964802      7.791838
  H      -5.698132     -5.966262      4.984198
  H      -5.243184     -5.074756      2.708553
  H      -4.912314     -2.614092      2.376149
  H      -3.018647     -1.328132      6.036841
  H      -5.494127     -1.979233      6.583109
  H      -1.583668      7.003695     -1.195526
  H      -2.885426      5.972407     -0.550365
  H      -3.226414      7.660222     -0.981480
  H      -1.337654      6.759647      1.285192
  H      -1.685268      8.441731      0.859690
  H      -3.793681      9.498846      1.507423
  H      -5.845840      9.427192      2.908584
  H      -6.558850      7.282156      3.974181
  H      -2.856794      5.641578      4.841325
  H      -3.114898      5.326362      2.288664
  H     -10.833148     -2.469208      3.769314
  H     -10.565885     -2.013943      5.463274
  H     -10.436109     -3.722114      4.972995
  H      -8.412090     -3.183496      3.586983
  H      -8.149671     -2.732454      5.272787
  H      -8.758111     -1.437442      1.848794
  H      -8.441138      0.941289      1.181244
  H      -7.862068      2.660428      2.903820
  H      -6.911629      3.634209      7.725110
  H      -7.959448     -0.389003      5.940138
  N      -3.145820      1.699140      3.675921
  H      -2.818629      2.529925      3.176619
  H      -3.888899      1.231445      3.125232
  H      -2.364429      1.040566      3.741354
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.403063386978
  N      -2.967122      0.746543      6.639588
  Mo     -4.142383      2.221077      5.614233
  N      -4.832300      3.186021      7.411109
  C      -4.292139      4.089432      8.395826
  C      -3.180950      3.427205      9.213460
  N      -2.123439      2.900691      8.377486
  C      -1.658450      1.553037      8.588328
  C      -1.689871      0.687980      7.320310
  C      -1.245897      3.854044      7.747842
  C      -1.258142      3.842168      6.196022
  N      -2.578980      3.686119      5.636811
  H      -0.895582      1.025413      6.630921
  H      -1.451869     -0.357124      7.590244
  H      -0.619412      1.530932      8.985532
  H      -2.305623      1.084188      9.343063
  H      -0.796130      4.778324      5.832904
  H      -0.631192      3.011479      5.833142
  H      -1.537066      4.862007      8.082740
  H      -0.193747      3.700531      8.068498
  H      -5.089706      4.447725      9.070708
  H      -3.880381      4.979644      7.884319
  H      -3.614987      2.591605      9.779722
  H      -2.803622      4.167442      9.952162
  C      -4.655617     -4.514592      8.269168
  C      -5.895480     -4.559893      7.365887
  C      -5.615298     -4.043089      5.977192
  C      -5.519746     -4.906574      4.878440
  C      -5.260678     -4.411375      3.596201
  C      -5.083710     -3.044781      3.395847
  C      -5.154636     -2.166500      4.486565
  C      -4.982915     -0.700206      4.240389
  O      -5.199397     -0.212938      3.121316
  N      -4.534005      0.081109      5.288321
  C      -3.476704     -0.319358      6.050030
  C      -5.429047     -2.672472      5.762620
  C      -2.474018      7.051757     -0.540104
  C      -2.098524      7.450266      0.894469
  C      -3.291411      7.441668      1.817658
  C      -4.049502      8.599792      2.031879
  C      -5.199209      8.565847      2.826537
  C      -5.610556      7.373022      3.417797
  C      -4.849727      6.208853      3.242012
  C      -5.335495      4.922582      3.856486
  O      -6.499248      4.558207      3.675486
  N      -4.444959      4.176024      4.598363
  C      -3.226729      4.624081      4.984069
  C      -3.699812      6.255589      2.441918
  C     -10.290269     -2.700001      4.632326
  C      -8.784956     -2.512895      4.396096
  C      -8.447672     -1.109339      3.962284
  C      -8.508860     -0.737731      2.612343
  C      -8.305065      0.591973      2.226555
  C      -7.978995      1.561677      3.178051
  C      -7.856908      1.190260      4.521012
  C      -7.602300      2.196789      5.601932
  O      -8.548424      2.844876      6.063208
  N      -6.309439      2.303488      6.088161
  C      -6.114551      3.105528      7.164620
  C      -8.102203     -0.133391      4.903214
  H      -3.852428     -5.144801      7.860050
  H      -4.267174     -3.488251      8.350613
  H      -4.890739     -4.871310      9.282148
  H      -6.270059     -5.593561      7.301212
  H      -6.699442     -3.959646      7.822218
  H      -5.667125     -5.979104      5.027342
  H      -5.202682     -5.098300      2.749863
  H      -4.897958     -2.636143      2.402130
  H      -3.021028     -1.318217      6.020743
  H      -5.532114     -1.976716      6.597927
  H      -1.591819      7.058730     -1.196505
  H      -2.911643      6.043135     -0.563004
  H      -3.217780      7.746994     -0.955462
  H      -1.332148      6.756606      1.276148
  H      -1.647163      8.454657      0.890027
  H      -3.738663      9.537427      1.564247
  H      -5.780054      9.477084      2.981124
  H      -6.519136      7.327904      4.020050
  H      -2.853176      5.647196      4.832333
  H      -3.119565      5.343195      2.278918
  H     -10.860198     -2.490687      3.715406
  H     -10.650300     -2.012030      5.411187
  H     -10.517499     -3.728296      4.950959
  H      -8.439936     -3.227036      3.631720
  H      -8.234847     -2.751731      5.318603
  H      -8.724504     -1.499221      1.857422
  H      -8.363592      0.867037      1.171740
  H      -7.798087      2.597472      2.889051
  H      -6.917002      3.634644      7.691716
  H      -8.026647     -0.411580      5.958025
  N      -3.175784      1.701532      3.642306
  H      -2.845836      2.530834      3.142388
  H      -3.920632      1.233684      3.094639
  H      -2.396366      1.042702      3.708006
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.403213253085
  N      -2.966453      0.751584      6.601588
  Mo     -4.146189      2.221783      5.571244
  N      -4.840270      3.169616      7.376450
  C      -4.307005      4.065886      8.372203
  C      -3.194772      3.403655      9.186797
  N      -2.127997      2.896517      8.352455
  C      -1.655422      1.550776      8.552982
  C      -1.688128      0.692896      7.279642
  C      -1.256660      3.860422      7.730461
  C      -1.253534      3.841105      6.178995
  N      -2.569855      3.678002      5.608242
  H      -0.895574      1.036435      6.591539
  H      -1.446448     -0.352929      7.542494
  H      -0.614834      1.532326      8.945755
  H      -2.297141      1.074133      9.307693
  H      -0.792998      4.777413      5.814845
  H      -0.620028      3.011895      5.825887
  H      -1.568077      4.864521      8.057491
  H      -0.205491      3.726503      8.063664
  H      -5.107417      4.409691      9.051382
  H      -3.902873      4.965270      7.871363
  H      -3.624394      2.556556      9.739195
  H      -2.831162      4.137851      9.938615
  C      -4.688151     -4.492109      8.297756
  C      -5.934414     -4.519401      7.402450
  C      -5.649271     -4.023165      6.006199
  C      -5.549271     -4.904381      4.922152
  C      -5.278373     -4.431395      3.634122
  C      -5.092760     -3.069524      3.412062
  C      -5.167892     -2.172133      4.486977
  C      -4.979508     -0.711869      4.216560
  O      -5.177897     -0.241876      3.087196
  N      -4.542939      0.081417      5.263497
  C      -3.482332     -0.314865      6.020606
  C      -5.454890     -2.655577      5.770638
  C      -2.431958      7.153697     -0.522548
  C      -2.059139      7.510263      0.923654
  C      -3.256248      7.489101      1.841090
  C      -4.009648      8.646637      2.074647
  C      -5.161004      8.603767      2.866302
  C      -5.578897      7.402426      3.435464
  C      -4.823657      6.238073      3.238997
  C      -5.315829      4.943567      3.831214
  O      -6.478906      4.584702      3.634873
  N      -4.434177      4.186188      4.573250
  C      -3.214072      4.624448      4.962295
  C      -3.671951      6.293472      2.442125
  C     -10.265018     -2.765784      4.678788
  C      -8.764190     -2.557980      4.433657
  C      -8.449767     -1.155748      3.981372
  C      -8.539188     -0.798559      2.627681
  C      -8.340806      0.524567      2.224492
  C      -8.007888      1.506962      3.160985
  C      -7.871396      1.153966      4.507239
  C      -7.616502      2.177156      5.572444
  O      -8.573359      2.766721      6.085834
  N      -6.316989      2.307538      6.036260
  C      -6.122101      3.092191      7.125360
  C      -8.098606     -0.167471      4.907241
  H      -3.899456     -5.140828      7.888864
  H      -4.280461     -3.472737      8.368207
  H      -4.924065     -4.835875      9.315076
  H      -6.331880     -5.545689      7.352288
  H      -6.721388     -3.895659      7.856589
  H      -5.701200     -5.973900      5.087633
  H      -5.217104     -5.132502      2.800009
  H      -4.896807     -2.678364      2.413443
  H      -3.029143     -1.315105      5.996193
  H      -5.560624     -1.946157      6.593537
  H      -1.546403      7.167179     -1.174467
  H      -2.881390      6.151350     -0.573308
  H      -3.165360      7.868066     -0.923669
  H      -1.301717      6.799257      1.290659
  H      -1.597840      8.509771      0.947895
  H      -3.693041      9.591210      1.625507
  H      -5.737542      9.514786      3.036816
  H      -6.488150      7.351413      4.036063
  H      -2.836310      5.647157      4.818750
  H      -3.094403      5.381981      2.266270
  H     -10.842460     -2.575589      3.761907
  H     -10.633152     -2.075545      5.452292
  H     -10.474068     -3.794270      5.009164
  H      -8.411108     -3.275617      3.675841
  H      -8.206574     -2.776551      5.356586
  H      -8.764252     -1.568356      1.883983
  H      -8.418879      0.788077      1.167643
  H      -7.839503      2.540788      2.858403
  H      -6.926164      3.614022      7.657325
  H      -8.007563     -0.433358      5.964490
  N      -3.185219      1.708229      3.598368
  H      -2.865193      2.536362      3.090228
  H      -3.920792      1.221395      3.055175
  H      -2.397259      1.057060      3.670936
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.403499504146
  N      -2.958372      0.753926      6.603214
  Mo     -4.147922      2.217279      5.575722
  N      -4.821337      3.170051      7.386369
  C      -4.279177      4.074204      8.369041
  C      -3.160644      3.418023      9.180013
  N      -2.098215      2.903833      8.343500
  C      -1.631660      1.555995      8.541342
  C      -1.674303      0.695075      7.270214
  C      -1.231789      3.860278      7.702848
  C      -1.240529      3.826740      6.150753
  N      -2.563440      3.666764      5.596283
  H      -0.886587      1.034775      6.574917
  H      -1.430457     -0.349903      7.533971
  H      -0.589922      1.531606      8.931042
  H      -2.273491      1.083318      9.298375
  H      -0.777010      4.756855      5.774840
  H      -0.614810      2.991577      5.798732
  H      -1.543637      4.866842      8.020937
  H      -0.177849      3.733682      8.030364
  H      -5.074233      4.422162      9.052580
  H      -3.879929      4.969119      7.857348
  H      -3.586881      2.576388      9.743228
  H      -2.791066      4.157993      9.923254
  C      -4.721957     -4.481525      8.344628
  C      -5.965543     -4.498692      7.444884
  C      -5.672499     -4.014289      6.046310
  C      -5.582218     -4.901792      4.967111
  C      -5.307874     -4.437892      3.675979
  C      -5.112645     -3.079061      3.445918
  C      -5.180908     -2.174758      4.515780
  C      -4.981589     -0.717525      4.241127
  O      -5.183924     -0.248629      3.112100
  N      -4.552521      0.077049      5.290306
  C      -3.484157     -0.314218      6.037394
  C      -5.465179     -2.649999      5.803178
  C      -2.506569      7.164735     -0.536529
  C      -2.106930      7.505649      0.906252
  C      -3.288612      7.487203      1.843319
  C      -4.027463      8.649273      2.099728
  C      -5.163285      8.610076      2.913272
  C      -5.580161      7.408085      3.481802
  C      -4.839425      6.239087      3.261402
  C      -5.328072      4.943737      3.854815
  O      -6.495074      4.590010      3.672591
  N      -4.439689      4.179572      4.582964
  C      -3.211320      4.614837      4.955823
  C      -3.702969      6.290335      2.442858
  C     -10.275584     -2.763905      4.551577
  C      -8.765914     -2.564881      4.366054
  C      -8.421845     -1.159154      3.946295
  C      -8.451363     -0.786988      2.593764
  C      -8.217225      0.536684      2.212058
  C      -7.907572      1.505959      3.170776
  C      -7.836220      1.139551      4.517760
  C      -7.607405      2.145955      5.606959
  O      -8.574687      2.725776      6.111075
  N      -6.308471      2.303788      6.060229
  C      -6.106218      3.084918      7.150848
  C      -8.099106     -0.183426      4.896050
  H      -3.937672     -5.138201      7.939988
  H      -4.305809     -3.466013      8.417043
  H      -4.965643     -4.822780      9.361107
  H      -6.375150     -5.518836      7.399436
  H      -6.746558     -3.862701      7.892695
  H      -5.742627     -5.969394      5.138224
  H      -5.253074     -5.144510      2.845845
  H      -4.915022     -2.694627      2.444681
  H      -3.037781     -1.317690      6.017959
  H      -5.566749     -1.936315      6.622639
  H      -1.631818      7.176058     -1.202681
  H      -2.966154      6.167051     -0.588842
  H      -3.239819      7.889364     -0.919159
  H      -1.350679      6.784340      1.255298
  H      -1.635594      8.500571      0.931582
  H      -3.711192      9.594484      1.651853
  H      -5.728166      9.524756      3.102026
  H      -6.477275      7.361489      4.100631
  H      -2.830361      5.634826      4.803729
  H      -3.135103      5.375822      2.251943
  H     -10.816633     -2.561843      3.615856
  H     -10.667689     -2.078640      5.317021
  H     -10.504191     -3.793714      4.862987
  H      -8.390748     -3.273961      3.611396
  H      -8.246987     -2.803702      5.306168
  H      -8.655762     -1.546494      1.833716
  H      -8.247020      0.810806      1.155371
  H      -7.709069      2.539945      2.884490
  H      -6.906694      3.605531      7.689373
  H      -8.053408     -0.458141      5.953607
  N      -3.204830      1.698333      3.595609
  H      -2.917199      2.526414      3.068809
  H      -3.936358      1.180636      3.075028
  H      -2.393895      1.063939      3.667839
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.403614550873
  N      -2.933932      0.743686      6.591128
  Mo     -4.136038      2.200189      5.560987
  N      -4.800624      3.154851      7.376231
  C      -4.256285      4.052831      8.365126
  C      -3.132652      3.396186      9.168431
  N      -2.070863      2.895063      8.322925
  C      -1.590539      1.552089      8.519580
  C      -1.648250      0.683873      7.253547
  C      -1.217389      3.860004      7.678383
  C      -1.223252      3.817317      6.126209
  N      -2.543195      3.642890      5.565811
  H      -0.862505      1.016822      6.552958
  H      -1.408799     -0.361074      7.521925
  H      -0.541665      1.537194      8.889871
  H      -2.214501      1.078936      9.291178
  H      -0.768098      4.749389      5.744564
  H      -0.589395      2.984948      5.781319
  H      -1.543740      4.864390      7.990625
  H      -0.161439      3.750346      8.006549
  H      -5.048175      4.398771      9.053483
  H      -3.858906      4.951235      7.856970
  H      -3.551805      2.546007      9.724006
  H      -2.768370      4.132048      9.918484
  C      -4.739092     -4.507696      8.410197
  C      -5.989662     -4.488940      7.521720
  C      -5.689983     -4.021556      6.119067
  C      -5.599437     -4.922083      5.049934
  C      -5.320122     -4.474719      3.754452
  C      -5.119056     -3.119215      3.510070
  C      -5.185089     -2.203697      4.570573
  C      -4.988631     -0.751336      4.272940
  O      -5.190086     -0.302770      3.136164
  N      -4.543837      0.061367      5.304134
  C      -3.475443     -0.328256      6.051182
  C      -5.475848     -2.661543      5.862333
  C      -2.507717      7.244779     -0.519979
  C      -2.125185      7.567184      0.931622
  C      -3.314557      7.515650      1.858210
  C      -4.081388      8.659669      2.114385
  C      -5.224090      8.591047      2.916648
  C      -5.619702      7.376817      3.474436
  C      -4.851062      6.225496      3.254581
  C      -5.321592      4.919205      3.838687
  O      -6.481597      4.547240      3.646410
  N      -4.429014      4.164853      4.570671
  C      -3.198115      4.594232      4.937520
  C      -3.708267      6.306414      2.446843
  C     -10.275450     -2.752182      4.460607
  C      -8.762215     -2.542503      4.308486
  C      -8.419179     -1.131114      3.903448
  C      -8.432299     -0.748115      2.554070
  C      -8.204225      0.581417      2.187312
  C      -7.899304      1.540916      3.156969
  C      -7.835451      1.161386      4.500987
  C      -7.594666      2.155729      5.597414
  O      -8.552707      2.750721      6.100633
  N      -6.293026      2.307344      6.045424
  C      -6.086425      3.080795      7.139618
  C      -8.108836     -0.162942      4.864320
  H      -3.979010     -5.189697      8.002235
  H      -4.290839     -3.505149      8.471454
  H      -4.983511     -4.834895      9.430871
  H      -6.435002     -5.494463      7.484703
  H      -6.744502     -3.823693      7.971265
  H      -5.767767     -5.986050      5.232520
  H      -5.267948     -5.190370      2.931852
  H      -4.919123     -2.744534      2.505237
  H      -3.037972     -1.336173      6.049216
  H      -5.576104     -1.937201      6.673309
  H      -1.627750      7.279136     -1.178798
  H      -2.952185      6.241442     -0.591385
  H      -3.248266      7.964376     -0.897902
  H      -1.360704      6.851987      1.275020
  H      -1.669665      8.568642      0.977553
  H      -3.781842      9.614347      1.674520
  H      -5.811307      9.491879      3.105029
  H      -6.521692      7.306098      4.084118
  H      -2.817338      5.615027      4.787373
  H      -3.120072      5.405206      2.253086
  H     -10.798460     -2.540915      3.515926
  H     -10.688624     -2.079013      5.226579
  H     -10.503937     -3.787850      4.755142
  H      -8.365205     -3.244502      3.557642
  H      -8.259774     -2.783256      5.257933
  H      -8.622517     -1.502025      1.785199
  H      -8.222824      0.865176      1.133493
  H      -7.695560      2.576290      2.880099
  H      -6.883993      3.604980      7.681071
  H      -8.074324     -0.450077      5.918873
  N      -3.230391      1.672539      3.567412
  H      -2.948663      2.494599      3.027824
  H      -3.966990      1.149589      3.057374
  H      -2.421549      1.035892      3.630391
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.403788943716
  N      -2.942548      0.758251      6.605358
  Mo     -4.141358      2.206092      5.559321
  N      -4.803371      3.171602      7.372569
  C      -4.254809      4.082871      8.345531
  C      -3.133299      3.438153      9.161931
  N      -2.069956      2.915684      8.330202
  C      -1.605838      1.568238      8.534203
  C      -1.659449      0.694421      7.272604
  C      -1.212127      3.862957      7.667067
  C      -1.219413      3.803672      6.115218
  N      -2.541554      3.641313      5.561946
  H      -0.869038      1.015171      6.571728
  H      -1.426650     -0.349784      7.550148
  H      -0.561493      1.541695      8.917338
  H      -2.243379      1.103571      9.299780
  H      -0.751658      4.726796      5.727111
  H      -0.594838      2.961919      5.776928
  H      -1.531265      4.873782      7.964614
  H      -0.156577      3.750742      7.995298
  H      -5.048082      4.442983      9.025050
  H      -3.852622      4.970150      7.821691
  H      -3.557413      2.603230      9.736388
  H      -2.762998      4.187283      9.895266
  C      -4.745537     -4.533713      8.410402
  C      -5.991071     -4.518197      7.514503
  C      -5.689565     -4.037788      6.117449
  C      -5.600890     -4.930276      5.042232
  C      -5.323484     -4.472905      3.749694
  C      -5.121381     -3.116102      3.517071
  C      -5.183566     -2.207435      4.584407
  C      -4.991770     -0.752657      4.292422
  O      -5.176422     -0.310610      3.150132
  N      -4.557859      0.064859      5.325209
  C      -3.486450     -0.317590      6.075544
  C      -5.476067     -2.675701      5.871124
  C      -2.557477      7.242814     -0.547411
  C      -2.144202      7.552520      0.898498
  C      -3.315550      7.511127      1.848131
  C      -4.061226      8.663436      2.127921
  C      -5.189671      8.603452      2.950453
  C      -5.591642      7.390067      3.505563
  C      -4.842402      6.230800      3.263182
  C      -5.318211      4.925289      3.842635
  O      -6.482022      4.561072      3.658036
  N      -4.425079      4.163769      4.565965
  C      -3.191634      4.593390      4.932460
  C      -3.714286      6.302564      2.434442
  C     -10.274190     -2.757930      4.426981
  C      -8.761895     -2.540433      4.279300
  C      -8.419464     -1.125362      3.890607
  C      -8.409492     -0.729356      2.545829
  C      -8.160535      0.602000      2.194235
  C      -7.859834      1.549666      3.177649
  C      -7.827539      1.155674      4.517715
  C      -7.599104      2.125186      5.640025
  O      -8.567137      2.646048      6.202629
  N      -6.295307      2.319053      6.051228
  C      -6.088326      3.093173      7.142883
  C      -8.124285     -0.167946      4.864461
  H      -3.976496     -5.204001      7.999748
  H      -4.307695     -3.527486      8.487976
  H      -4.993573     -4.876835      9.425013
  H      -6.427391     -5.528000      7.466097
  H      -6.754217     -3.863005      7.965097
  H      -5.770404     -5.995787      5.216289
  H      -5.274287     -5.182262      2.921372
  H      -4.927854     -2.733863      2.514007
  H      -3.059764     -1.330003      6.089974
  H      -5.575480     -1.959224      6.688997
  H      -1.689625      7.271413     -1.221924
  H      -3.015195      6.245341     -0.617710
  H      -3.296204      7.973949     -0.906379
  H      -1.383246      6.825169      1.224127
  H      -1.674003      8.547469      0.941170
  H      -3.757345      9.617007      1.689223
  H      -5.761108      9.510350      3.156067
  H      -6.483191      7.327377      4.130972
  H      -2.806782      5.611752      4.778894
  H      -3.144068      5.394826      2.220339
  H     -10.796176     -2.550775      3.481707
  H     -10.691240     -2.086627      5.191077
  H     -10.498478     -3.794021      4.720783
  H      -8.361139     -3.233003      3.523173
  H      -8.262407     -2.789740      5.227603
  H      -8.596737     -1.474700      1.767796
  H      -8.155625      0.894751      1.142913
  H      -7.634144      2.584094      2.914122
  H      -6.884661      3.611873      7.690435
  H      -8.109539     -0.460166      5.917235
  N      -3.220950      1.657432      3.577601
  H      -2.921635      2.474286      3.040587
  H      -3.966689      1.147736      3.064412
  H      -2.426527      1.010852      3.648928
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.403819754634
  N      -2.918800      0.759291      6.557787
  Mo     -4.116968      2.202507      5.499627
  N      -4.796645      3.162032      7.311600
  C      -4.261228      4.066539      8.297778
  C      -3.145231      3.422454      9.120631
  N      -2.069671      2.911353      8.297810
  C      -1.598606      1.566457      8.500983
  C      -1.643052      0.692778      7.238930
  C      -1.214946      3.864100      7.640891
  C      -1.199640      3.798911      6.089609
  N      -2.511572      3.632071      5.514319
  H      -0.845864      1.009769      6.543770
  H      -1.415827     -0.351522      7.520916
  H      -0.554729      1.544922      8.885761
  H      -2.233205      1.096959      9.266091
  H      -0.728818      4.723167      5.708232
  H      -0.566454      2.958692      5.764585
  H      -1.548030      4.872923      7.928158
  H      -0.162313      3.763882      7.981880
  H      -5.063471      4.419772      8.970117
  H      -3.856097      4.958840      7.784123
  H      -3.571306      2.580641      9.683432
  H      -2.787359      4.167380      9.864271
  C      -4.782262     -4.471810      8.459666
  C      -6.029478     -4.458145      7.565698
  C      -5.723438     -4.008343      6.158596
  C      -5.630625     -4.927663      5.106594
  C      -5.335252     -4.504172      3.806390
  C      -5.120272     -3.154639      3.543264
  C      -5.189249     -2.218302      4.586700
  C      -4.976485     -0.772229      4.260356
  O      -5.201327     -0.345854      3.118606
  N      -4.534941      0.061434      5.277282
  C      -3.466061     -0.319377      6.036661
  C      -5.500390     -2.653502      5.880371
  C      -2.506414      7.415932     -0.506840
  C      -2.109754      7.671483      0.954087
  C      -3.289405      7.588808      1.890601
  C      -4.050167      8.724223      2.197190
  C      -5.185584      8.627643      3.006347
  C      -5.578696      7.394152      3.521831
  C      -4.814112      6.250481      3.252910
  C      -5.281846      4.927322      3.795173
  O      -6.444836      4.562341      3.604970
  N      -4.391236      4.163678      4.517283
  C      -3.159566      4.589073      4.893149
  C      -3.679949      6.358928      2.436602
  C     -10.334365     -2.798071      4.474961
  C      -8.819322     -2.604498      4.321455
  C      -8.454479     -1.203785      3.904663
  C      -8.448660     -0.828322      2.553924
  C      -8.168688      0.490224      2.180102
  C      -7.842627      1.446498      3.146990
  C      -7.817099      1.074256      4.493831
  C      -7.585052      2.062463      5.599658
  O      -8.554869      2.540545      6.198619
  N      -6.280577      2.283936      5.992511
  C      -6.079627      3.068647      7.079857
  C      -8.134309     -0.238048      4.861992
  H      -4.020172     -5.156024      8.058163
  H      -4.334135     -3.468785      8.520247
  H      -5.031111     -4.796692      9.480264
  H      -6.477290     -5.464736      7.537618
  H      -6.783748     -3.784989      8.004898
  H      -5.806627     -5.988148      5.305903
  H      -5.278352     -5.234529      2.997194
  H      -4.905126     -2.800363      2.535160
  H      -3.053229     -1.336558      6.074889
  H      -5.598648     -1.917049      6.680602
  H      -1.631552      7.474956     -1.170006
  H      -2.958339      6.419858     -0.621372
  H      -3.244647      8.157357     -0.845243
  H      -1.348499      6.935763      1.259669
  H      -1.644447      8.666119      1.039552
  H      -3.752690      9.693396      1.789607
  H      -5.769287      9.521534      3.232697
  H      -6.474519      7.302983      4.137201
  H      -2.775633      5.610117      4.754630
  H      -3.099296      5.464198      2.198089
  H     -10.854885     -2.600801      3.526966
  H     -10.739925     -2.107108      5.227221
  H     -10.572321     -3.825022      4.787977
  H      -8.428012     -3.317977      3.580348
  H      -8.323494     -2.839421      5.274624
  H      -8.663877     -1.579934      1.788889
  H      -8.166642      0.767411      1.124004
  H      -7.597133      2.471133      2.866819
  H      -6.880595      3.569821      7.634342
  H      -8.125977     -0.511009      5.920449
  N      -3.199816      1.649165      3.521403
  H      -2.898413      2.459314      2.975276
  H      -3.947769      1.137820      3.014317
  H      -2.411129      0.997907      3.592863
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.404295176958
  N      -2.915772      0.761092      6.556157
  Mo     -4.126124      2.197389      5.502869
  N      -4.775809      3.165439      7.320400
  C      -4.228321      4.078722      8.291301
  C      -3.104660      3.440705      9.108067
  N      -2.037747      2.921031      8.281387
  C      -1.574805      1.574154      8.483396
  C      -1.632292      0.696976      7.224015
  C      -1.189220      3.864875      7.604350
  C      -1.195446      3.785795      6.053299
  N      -2.516555      3.622523      5.497971
  H      -0.842542      1.011669      6.519703
  H      -1.401093     -0.345932      7.506649
  H      -0.529137      1.547000      8.863046
  H      -2.208356      1.110150      9.252891
  H      -0.723342      4.704063      5.659190
  H      -0.572067      2.939557      5.726111
  H      -1.517073      4.876948      7.885963
  H      -0.131930      3.766967      7.932213
  H      -5.022571      4.437729      8.970079
  H      -3.829542      4.966136      7.764999
  H      -3.525182      2.604928      9.684327
  H      -2.738380      4.192683      9.840338
  C      -4.827789     -4.431629      8.507133
  C      -6.060152     -4.446478      7.592513
  C      -5.739675     -4.005547      6.184843
  C      -5.627919     -4.931471      5.140426
  C      -5.315842     -4.515037      3.841045
  C      -5.102530     -3.166447      3.571119
  C      -5.191358     -2.223421      4.606597
  C      -4.974788     -0.778742      4.278239
  O      -5.171755     -0.357151      3.129589
  N      -4.546123      0.055751      5.298378
  C      -3.471071     -0.319940      6.049612
  C      -5.517673     -2.651592      5.899520
  C      -2.551267      7.396415     -0.503288
  C      -2.141624      7.645420      0.955041
  C      -3.315142      7.573728      1.900116
  C      -4.060439      8.716930      2.216059
  C      -5.187274      8.631609      3.038329
  C      -5.587699      7.401829      3.557181
  C      -4.839961      6.249990      3.276342
  C      -5.310037      4.931413      3.828218
  O      -6.474088      4.567548      3.641934
  N      -4.409582      4.157512      4.528033
  C      -3.170949      4.581056      4.884016
  C      -3.713588      6.347049      2.448014
  C     -10.338273     -2.800945      4.359003
  C      -8.820781     -2.605867      4.241350
  C      -8.444524     -1.195933      3.867045
  C      -8.398341     -0.791875      2.524404
  C      -8.097828      0.530035      2.186547
  C      -7.786530      1.463343      3.180994
  C      -7.808076      1.066440      4.520794
  C      -7.583809      2.025223      5.655307
  O      -8.556265      2.457585      6.285784
  N      -6.276570      2.287674      6.015744
  C      -6.061883      3.064050      7.108544
  C      -8.149120     -0.250567      4.854021
  H      -4.046685     -5.104535      8.122906
  H      -4.399645     -3.420626      8.569997
  H      -5.088333     -4.755272      9.525350
  H      -6.489628     -5.459992      7.568308
  H      -6.832414     -3.781970      8.013456
  H      -5.800134     -5.991568      5.344771
  H      -5.243891     -5.250857      3.038220
  H      -4.873643     -2.817832      2.563705
  H      -3.062078     -1.338372      6.092581
  H      -5.631393     -1.910487      6.693290
  H      -1.680433      7.448453     -1.172531
  H      -3.013708      6.405132     -0.616867
  H      -3.284579      8.145825     -0.834852
  H      -1.386184      6.901291      1.254576
  H      -1.664999      8.634810      1.038448
  H      -3.755940      9.683658      1.807698
  H      -5.757790      9.531882      3.273445
  H      -6.476120      7.320527      4.184672
  H      -2.787513      5.601341      4.739194
  H      -3.142127      5.446897      2.206746
  H     -10.839099     -2.587234      3.403478
  H     -10.759440     -2.122634      5.115028
  H     -10.582885     -3.833376      4.648543
  H      -8.414147     -3.302176      3.491376
  H      -8.345626     -2.863857      5.199329
  H      -8.594862     -1.525917      1.737312
  H      -8.064821      0.828240      1.136173
  H      -7.519935      2.490031      2.928455
  H      -6.856690      3.560909      7.675908
  H      -8.173624     -0.542621      5.907830
  N      -3.227074      1.640217      3.518464
  H      -2.945570      2.449576      2.960228
  H      -3.974516      1.113138      3.030157
  H      -2.424374      0.997769      3.585952
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.404680884620
  N      -2.892778      0.750751      6.547623
  Mo     -4.108211      2.183729      5.491048
  N      -4.742323      3.157412      7.314310
  C      -4.189142      4.077312      8.275996
  C      -3.060850      3.443438      9.091589
  N      -1.998117      2.915231      8.264198
  C      -1.542446      1.566051      8.469214
  C      -1.610415      0.681160      7.215118
  C      -1.152034      3.851976      7.574433
  C      -1.166516      3.761592      6.023262
  N      -2.490728      3.600451      5.473409
  H      -0.818773      0.984966      6.508829
  H      -1.389661     -0.363089      7.503393
  H      -0.495058      1.534326      8.843953
  H      -2.174926      1.109876      9.244203
  H      -0.692134      4.675581      5.621293
  H      -0.548567      2.910482      5.698340
  H      -1.477005      4.867269      7.849816
  H      -0.092340      3.755597      7.896125
  H      -4.978643      4.442533      8.957238
  H      -3.793200      4.961026      7.741342
  H      -3.478364      2.612214      9.676572
  H      -2.691416      4.201231      9.816381
  C      -4.923473     -4.378208      8.589485
  C      -6.149783     -4.364293      7.667145
  C      -5.800065     -3.967118      6.255385
  C      -5.706859     -4.916741      5.230244
  C      -5.371555     -4.535857      3.926079
  C      -5.120518     -3.199374      3.631212
  C      -5.193696     -2.235203      4.648385
  C      -4.962303     -0.800448      4.297351
  O      -5.123366     -0.399722      3.136361
  N      -4.531319      0.044058      5.307619
  C      -3.460051     -0.331427      6.061316
  C      -5.535956     -2.628053      5.946915
  C      -2.658696      7.466736     -0.526717
  C      -2.209993      7.686423      0.924730
  C      -3.358440      7.598029      1.898906
  C      -4.097932      8.734907      2.249699
  C      -5.204259      8.635325      3.097951
  C      -5.589079      7.397387      3.608989
  C      -4.845138      6.251496      3.295132
  C      -5.302225      4.924647      3.839796
  O      -6.467946      4.559410      3.666621
  N      -4.392439      4.146835      4.523733
  C      -3.150422      4.565548      4.873466
  C      -3.740332      6.362947      2.439605
  C     -10.305726     -2.828868      4.197943
  C      -8.785286     -2.632606      4.121639
  C      -8.399236     -1.210081      3.801212
  C      -8.307570     -0.763876      2.474208
  C      -7.990868      0.568147      2.187243
  C      -7.698412      1.465961      3.219041
  C      -7.767977      1.026821      4.543918
  C      -7.556375      1.936844      5.717537
  O      -8.530031      2.310899      6.382819
  N      -6.253679      2.272788      6.030527
  C      -6.031771      3.040986      7.126009
  C      -8.137080     -0.295188      4.824372
  H      -4.167577     -5.088739      8.224390
  H      -4.455166     -3.383389      8.633540
  H      -5.202145     -4.669774      9.612142
  H      -6.620131     -5.358469      7.659270
  H      -6.897691     -3.660711      8.067277
  H      -5.913462     -5.966018      5.453388
  H      -5.316387     -5.288769      3.137881
  H      -4.881071     -2.875706      2.617550
  H      -3.062841     -1.353857      6.121391
  H      -5.638592     -1.867585      6.723915
  H      -1.806025      7.532324     -1.218171
  H      -3.124037      6.477800     -0.647560
  H      -3.400458      8.222227     -0.823597
  H      -1.447925      6.936084      1.189507
  H      -1.729904      8.673412      1.014352
  H      -3.805892      9.707970      1.847235
  H      -5.771415      9.530651      3.359096
  H      -6.462378      7.304552      4.256087
  H      -2.767427      5.586614      4.734016
  H      -3.174372      5.467521      2.169502
  H     -10.784353     -2.583287      3.238342
  H     -10.744007     -2.174517      4.965764
  H     -10.557907     -3.870061      4.448941
  H      -8.361660     -3.304761      3.358698
  H      -8.330295     -2.923135      5.081965
  H      -8.479737     -1.472111      1.659074
  H      -7.923412      0.898760      1.149319
  H      -7.411086      2.497241      3.007207
  H      -6.824254      3.520622      7.713861
  H      -8.202782     -0.618307      5.866441
  N      -3.231106      1.617267      3.499749
  H      -2.949594      2.422282      2.935491
  H      -3.986570      1.092408      3.018966
  H      -2.433019      0.970148      3.560026
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.405294969234
  N      -2.872576      0.750665      6.536111
  Mo     -4.096066      2.174447      5.474217
  N      -4.723679      3.156517      7.295033
  C      -4.172716      4.087889      8.246171
  C      -3.041995      3.463291      9.066444
  N      -1.979031      2.927688      8.244796
  C      -1.525909      1.579162      8.456869
  C      -1.591285      0.687075      7.207055
  C      -1.135405      3.858010      7.544242
  C      -1.155535      3.755173      5.993803
  N      -2.481077      3.592527      5.447481
  H      -0.798755      0.989026      6.501179
  H      -1.370058     -0.355132      7.501311
  H      -0.478988      1.549013      8.833326
  H      -2.159619      1.127671      9.233535
  H      -0.679917      4.665671      5.585052
  H      -0.540930      2.900299      5.672917
  H      -1.458138      4.875918      7.812713
  H      -0.073862      3.763295      7.860893
  H      -4.961874      4.458357      8.924956
  H      -3.779985      4.967340      7.702397
  H      -3.456843      2.637868      9.661617
  H      -2.673244      4.230130      9.782084
  C      -4.950016     -4.339516      8.643991
  C      -6.172991     -4.331523      7.717159
  C      -5.815512     -3.955225      6.301114
  C      -5.729832     -4.917802      5.286857
  C      -5.388801     -4.555530      3.978686
  C      -5.125675     -3.224679      3.667491
  C      -5.190461     -2.248523      4.673055
  C      -4.948700     -0.819581      4.306328
  O      -5.112016     -0.429150      3.142296
  N      -4.513236      0.033707      5.306822
  C      -3.442153     -0.335878      6.062754
  C      -5.536722     -2.622376      5.976892
  C      -2.680515      7.509133     -0.513616
  C      -2.225050      7.709722      0.938429
  C      -3.369772      7.612281      1.916114
  C      -4.107690      8.746213      2.280163
  C      -5.210423      8.639138      3.132196
  C      -5.593391      7.396519      3.633383
  C      -4.851574      6.252977      3.305248
  C      -5.305799      4.921522      3.841619
  O      -6.471932      4.557008      3.669348
  N      -4.389217      4.137910      4.510399
  C      -3.147050      4.558520      4.855891
  C      -3.749760      6.372206      2.447108
  C     -10.339396     -2.832747      4.103262
  C      -8.817156     -2.651278      4.036553
  C      -8.414143     -1.224829      3.756807
  C      -8.291567     -0.747245      2.443242
  C      -7.954610      0.587209      2.195703
  C      -7.658026      1.452665      3.253722
  C      -7.758490      0.982411      4.566401
  C      -7.530046      1.850272      5.766610
  O      -8.485871      2.146719      6.495416
  N      -6.233315      2.248180      6.027634
  C      -6.011892      3.020334      7.120233
  C      -8.161545     -0.337757      4.806992
  H      -4.196821     -5.058788      8.290651
  H      -4.476616     -3.347078      8.676750
  H      -5.233750     -4.616085      9.669516
  H      -6.647978     -5.323664      7.721058
  H      -6.918935     -3.619604      8.105924
  H      -5.947684     -5.962205      5.521945
  H      -5.339920     -5.318369      3.199558
  H      -4.882823     -2.914882      2.649804
  H      -3.050623     -1.359492      6.138299
  H      -5.632528     -1.851303      6.744214
  H      -1.830726      7.583348     -1.207816
  H      -3.146790      6.522033     -0.645638
  H      -3.423056      8.268885     -0.797388
  H      -1.463325      6.954740      1.190776
  H      -1.742369      8.694617      1.037647
  H      -3.816646      9.723039      1.885873
  H      -5.776200      9.532282      3.404023
  H      -6.464022      7.297633      4.283335
  H      -2.769040      5.582136      4.720643
  H      -3.183687      5.479226      2.168215
  H     -10.811967     -2.556868      3.148958
  H     -10.772691     -2.193221      4.886440
  H     -10.603816     -3.877183      4.326785
  H      -8.397830     -3.307591      3.257369
  H      -8.366522     -2.969916      4.989853
  H      -8.455081     -1.433166      1.607305
  H      -7.867286      0.942807      1.167396
  H      -7.345893      2.483070      3.073090
  H      -6.805359      3.486240      7.718491
  H      -8.254872     -0.683896      5.839497
  N      -3.228216      1.601058      3.481300
  H      -2.955803      2.403381      2.908415
  H      -3.984418      1.067575      3.012097
  H      -2.423062      0.957258      3.537720
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.406144735251
  N      -2.843913      0.751491      6.515396
  Mo     -4.074185      2.170220      5.453633
  N      -4.706250      3.155553      7.269537
  C      -4.164873      4.095724      8.216575
  C      -3.031984      3.478585      9.039972
  N      -1.967652      2.942635      8.222031
  C      -1.508651      1.597279      8.441117
  C      -1.564719      0.700467      7.193579
  C      -1.125633      3.873886      7.521178
  C      -1.148916      3.769254      5.971617
  N      -2.473487      3.600882      5.423557
  H      -0.771188      1.008845      6.491232
  H      -1.338243     -0.338946      7.491650
  H      -0.461746      1.576244      8.818174
  H      -2.140251      1.146029      9.219467
  H      -0.676916      4.681050      5.561761
  H      -0.533881      2.915006      5.650783
  H      -1.445837      4.891691      7.791549
  H      -0.063197      3.777269      7.833301
  H      -4.956198      4.463800      8.893981
  H      -3.778071      4.976122      7.670408
  H      -3.443959      2.654616      9.639046
  H      -2.667398      4.251229      9.751798
  C      -4.981382     -4.286040      8.686441
  C      -6.206688     -4.270995      7.762120
  C      -5.845399     -3.923306      6.338911
  C      -5.784309     -4.901946      5.337828
  C      -5.442764     -4.565649      4.023336
  C      -5.155337     -3.244441      3.689387
  C      -5.191961     -2.253869      4.680187
  C      -4.926342     -0.833650      4.292844
  O      -5.113297     -0.448761      3.130137
  N      -4.476357      0.026242      5.281219
  C      -3.406462     -0.339193      6.040426
  C      -5.538997     -2.600762      5.993000
  C      -2.665762      7.546185     -0.489507
  C      -2.216549      7.737789      0.965833
  C      -3.365927      7.632358      1.936824
  C      -4.109817      8.762544      2.300530
  C      -5.217222      8.648622      3.145514
  C      -5.599350      7.402771      3.638923
  C      -4.852521      6.262414      3.310055
  C      -5.307246      4.927139      3.836808
  O      -6.473111      4.565300      3.659969
  N      -4.386494      4.138582      4.493769
  C      -3.147744      4.565050      4.841466
  C      -3.745188      6.389020      2.460765
  C     -10.365088     -2.865716      4.033123
  C      -8.842378     -2.701938      3.951486
  C      -8.427134     -1.270197      3.722468
  C      -8.300958     -0.746913      2.426566
  C      -7.953267      0.590943      2.226756
  C      -7.646340      1.414530      3.313310
  C      -7.751834      0.901189      4.610596
  C      -7.496018      1.729475      5.828499
  O      -8.411313      1.916887      6.643545
  N      -6.211971      2.202283      6.026365
  C      -5.992447      2.988541      7.110416
  C      -8.169069     -0.422167      4.804840
  H      -4.244048     -5.027273      8.344158
  H      -4.487902     -3.303544      8.697975
  H      -5.267132     -4.536257      9.718484
  H      -6.698945     -5.255172      7.782886
  H      -6.939492     -3.541070      8.142506
  H      -6.023732     -5.938393      5.589484
  H      -5.413154     -5.340847      3.255455
  H      -4.912649     -2.955504      2.665791
  H      -3.011633     -1.360891      6.121586
  H      -5.612712     -1.815468      6.747562
  H      -1.813196      7.627833     -1.179326
  H      -3.128171      6.558432     -0.630766
  H      -3.409266      8.305723     -0.771290
  H      -1.453933      6.983006      1.216007
  H      -1.736500      8.723318      1.072935
  H      -3.819387      9.742021      1.912326
  H      -5.787388      9.538870      3.417508
  H      -6.474125      7.297375      4.282208
  H      -2.780224      5.594155      4.716992
  H      -3.173327      5.498968      2.183587
  H     -10.845158     -2.539953      3.098915
  H     -10.777954     -2.254999      4.849412
  H     -10.641842     -3.914710      4.214577
  H      -8.443618     -3.331945      3.140630
  H      -8.379042     -3.060693      4.883568
  H      -8.468974     -1.400844      1.565736
  H      -7.869385      0.983013      1.210655
  H      -7.325175      2.448173      3.170625
  H      -6.787717      3.433044      7.720870
  H      -8.269063     -0.803464      5.824630
  N      -3.207105      1.601317      3.459283
  H      -2.940577      2.403209      2.882393
  H      -3.959964      1.060817      2.995389
  H      -2.394505      0.959430      3.509765
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.406819090113
  N      -2.822000      0.753504      6.517186
  Mo     -4.053447      2.163054      5.444177
  N      -4.690353      3.159613      7.252341
  C      -4.155961      4.113558      8.188959
  C      -3.023288      3.508121      9.022186
  N      -1.957519      2.962336      8.213183
  C      -1.500568      1.618350      8.445932
  C      -1.547970      0.711019      7.205498
  C      -1.113282      3.886398      7.505795
  C      -1.137274      3.772261      5.956951
  N      -2.461419      3.600665      5.408300
  H      -0.749520      1.015646      6.507087
  H      -1.323295     -0.325905      7.513811
  H      -0.455630      1.600543      8.828795
  H      -2.136842      1.174224      9.224510
  H      -0.664619      4.681264      5.541609
  H      -0.523587      2.915243      5.641066
  H      -1.429498      4.906960      7.770855
  H      -0.050860      3.787735      7.817181
  H      -4.949855      4.486471      8.860718
  H      -3.771009      4.989223      7.633954
  H      -3.435817      2.692046      9.631571
  H      -2.660623      4.290697      9.724145
  C      -5.021698     -4.265299      8.714687
  C      -6.240702     -4.243730      7.781981
  C      -5.864921     -3.911628      6.359263
  C      -5.810327     -4.898147      5.365270
  C      -5.455191     -4.576216      4.051300
  C      -5.147949     -3.261409      3.709718
  C      -5.177659     -2.263898      4.693003
  C      -4.895649     -0.849712      4.296344
  O      -5.075554     -0.472095      3.130171
  N      -4.444258      0.016323      5.278758
  C      -3.379104     -0.342061      6.046915
  C      -5.537757     -2.595782      6.006449
  C      -2.695847      7.582512     -0.493241
  C      -2.235287      7.761690      0.960251
  C      -3.377288      7.646441      1.938693
  C      -4.121471      8.772327      2.315112
  C      -5.223114      8.649850      3.166402
  C      -5.599131      7.399590      3.653268
  C      -4.851676      6.263243      3.311885
  C      -5.301422      4.922423      3.829983
  O      -6.469680      4.564522      3.661382
  N      -4.377517      4.131551      4.479715
  C      -3.141121      4.562962      4.829930
  C      -3.750077      6.398571      2.456576
  C     -10.413525     -2.852773      3.974124
  C      -8.888530     -2.719758      3.880198
  C      -8.445704     -1.290451      3.691114
  C      -8.297379     -0.734610      2.411322
  C      -7.917176      0.600068      2.250975
  C      -7.594703      1.384105      3.361566
  C      -7.726242      0.837979      4.643846
  C      -7.447811      1.620136      5.883832
  O      -8.320636      1.713534      6.760591
  N      -6.187837      2.170007      6.029459
  C      -5.974243      2.965281      7.107473
  C      -8.181414     -0.477576      4.797784
  H      -4.292864     -5.020694      8.385413
  H      -4.514251     -3.289623      8.717547
  H      -5.317254     -4.499289      9.747756
  H      -6.745288     -5.221871      7.806295
  H      -6.967527     -3.502365      8.151418
  H      -6.065929     -5.929335      5.622650
  H      -5.430602     -5.357293      3.289137
  H      -4.895854     -2.983021      2.685479
  H      -2.983335     -1.362506      6.139280
  H      -5.603312     -1.803557      6.754512
  H      -1.848962      7.672352     -1.189039
  H      -3.157099      6.595001     -0.639968
  H      -3.443174      8.342948     -0.762122
  H      -1.469639      7.005805      1.197426
  H      -1.755708      8.746961      1.072009
  H      -3.835963      9.755272      1.931941
  H      -5.793557      9.536861      3.448364
  H      -6.469842      7.287181      4.300938
  H      -2.780047      5.594895      4.710261
  H      -3.177809      5.511803      2.169782
  H     -10.894972     -2.484578      3.056543
  H     -10.803963     -2.260317      4.814555
  H     -10.712591     -3.900690      4.123870
  H      -8.513021     -3.331893      3.045034
  H      -8.420986     -3.116938      4.794961
  H      -8.471567     -1.360840      1.531293
  H      -7.818197      1.017992      1.246597
  H      -7.244488      2.412579      3.250967
  H      -6.772107      3.392580      7.726854
  H      -8.300828     -0.883088      5.805882
  N      -3.182884      1.585663      3.453111
  H      -2.916237      2.384292      2.871728
  H      -3.935191      1.041519      2.992065
  H      -2.369301      0.942122      3.504166
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.407365071515
  N      -2.807367      0.745266      6.530564
  Mo     -4.034976      2.155900      5.458392
  N      -4.668531      3.159563      7.264069
  C      -4.131818      4.123294      8.189949
  C      -2.994449      3.524956      9.022190
  N      -1.938489      2.968186      8.207522
  C      -1.483598      1.624593      8.452508
  C      -1.535106      0.707492      7.220676
  C      -1.090035      3.885017      7.494150
  C      -1.124447      3.771103      5.945510
  N      -2.452888      3.599951      5.405099
  H      -0.734589      1.005550      6.521275
  H      -1.313947     -0.328044      7.537920
  H      -0.437236      1.606833      8.831460
  H      -2.119969      1.190877      9.236737
  H      -0.654240      4.677316      5.521797
  H      -0.515491      2.911096      5.627040
  H      -1.395026      4.908293      7.763727
  H      -0.027649      3.775643      7.800775
  H      -4.922204      4.499341      8.864249
  H      -3.750213      4.995334      7.626573
  H      -3.407400      2.716457      9.640994
  H      -2.624318      4.312348      9.714931
  C      -5.085988     -4.245569      8.750472
  C      -6.305191     -4.191105      7.819493
  C      -5.922486     -3.881335      6.395513
  C      -5.892601     -4.877103      5.409710
  C      -5.532114     -4.575498      4.093691
  C      -5.194463     -3.271427      3.741446
  C      -5.199092     -2.265971      4.717786
  C      -4.895376     -0.859902      4.312057
  O      -5.076799     -0.486539      3.144541
  N      -4.423634      0.006860      5.286232
  C      -3.360558     -0.351562      6.057331
  C      -5.564856     -2.577503      6.033549
  C      -2.765899      7.578458     -0.524281
  C      -2.283951      7.768012      0.921401
  C      -3.410979      7.650448      1.916683
  C      -4.157962      8.773473      2.295855
  C      -5.248644      8.648785      3.160855
  C      -5.610845      7.398869      3.658887
  C      -4.859233      6.265930      3.316480
  C      -5.300035      4.923062      3.839422
  O      -6.472027      4.569240      3.687429
  N      -4.375661      4.130747      4.485028
  C      -3.138331      4.561796      4.832940
  C      -3.768990      6.403426      2.446621
  C     -10.358655     -2.860430      3.861572
  C      -8.834684     -2.728761      3.736260
  C      -8.392670     -1.289533      3.627730
  C      -8.252833     -0.660293      2.381974
  C      -7.860336      0.679625      2.293781
  C      -7.535095      1.398014      3.444946
  C      -7.669907      0.780527      4.695515
  C      -7.390944      1.504794      5.966340
  O      -8.211143      1.484149      6.896976
  N      -6.166979      2.135410      6.074513
  C      -5.952562      2.938680      7.144453
  C      -8.124863     -0.541028      4.776295
  H      -4.386783     -5.032382      8.431294
  H      -4.542120     -3.289027      8.735308
  H      -5.387011     -4.451695      9.787619
  H      -6.844968     -5.149777      7.848797
  H      -7.005533     -3.421767      8.182580
  H      -6.172681     -5.899548      5.676006
  H      -5.526785     -5.363095      3.337639
  H      -4.940247     -3.008000      2.714582
  H      -2.956198     -1.369538      6.143832
  H      -5.606996     -1.776641      6.774710
  H      -1.930758      7.668692     -1.234021
  H      -3.223742      6.587385     -0.657231
  H      -3.521826      8.332889     -0.785880
  H      -1.510137      7.017690      1.149493
  H      -1.809134      8.756830      1.021253
  H      -3.884688      9.756077      1.902841
  H      -5.821621      9.533671      3.444487
  H      -6.474072      7.284173      4.316123
  H      -2.779776      5.594636      4.714833
  H      -3.196336      5.518352      2.156248
  H     -10.858930     -2.422205      2.985549
  H     -10.724028     -2.328807      4.752281
  H     -10.663387     -3.914590      3.942033
  H      -8.486988     -3.283526      2.850851
  H      -8.344530     -3.192105      4.609275
  H      -8.438287     -1.233428      1.469211
  H      -7.765301      1.153046      1.314550
  H      -7.187242      2.432105      3.392082
  H      -6.748496      3.350233      7.776746
  H      -8.239358     -1.002416      5.759855
  N      -3.173039      1.567834      3.464058
  H      -2.902366      2.362580      2.879876
  H      -3.928600      1.024680      3.001777
  H      -2.365846      0.913496      3.512352
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.407492630904
  N      -2.788809      0.768408      6.558396
  Mo     -4.005604      2.163051      5.459154
  N      -4.684552      3.165208      7.251994
  C      -4.173604      4.146125      8.174649
  C      -3.042291      3.569736      9.030525
  N      -1.972095      3.012111      8.234614
  C      -1.511258      1.672285      8.498645
  C      -1.531775      0.747138      7.272647
  C      -1.114876      3.931178      7.533647
  C      -1.122814      3.813268      5.985738
  N      -2.442184      3.627349      5.425967
  H      -0.719159      1.046655      6.587616
  H      -1.308561     -0.285600      7.601014
  H      -0.472132      1.663593      8.896948
  H      -2.160794      1.240460      9.273131
  H      -0.655470      4.720727      5.562451
  H      -0.501153      2.957568      5.680591
  H      -1.429722      4.953197      7.796363
  H      -0.058847      3.827551      7.862367
  H      -4.978851      4.516361      8.834610
  H      -3.794289      5.017820      7.608996
  H      -3.460123      2.765838      9.651912
  H      -2.686868      4.366396      9.720028
  C      -5.035102     -4.338365      8.674956
  C      -6.248985     -4.269751      7.737508
  C      -5.854042     -3.924796      6.325945
  C      -5.796948     -4.903262      5.325113
  C      -5.418055     -4.577378      4.021424
  C      -5.087228     -3.265366      3.698920
  C      -5.120445     -2.274862      4.690116
  C      -4.818123     -0.865849      4.294939
  O      -4.978314     -0.495165      3.123009
  N      -4.367475      0.004484      5.278037
  C      -3.317084     -0.336843      6.073761
  C      -5.507403     -2.609471      5.993178
  C      -2.715974      7.566200     -0.544883
  C      -2.249268      7.772920      0.903798
  C      -3.384784      7.655105      1.889122
  C      -4.145818      8.774693      2.248863
  C      -5.244855      8.648844      3.102890
  C      -5.601610      7.401007      3.609520
  C      -4.835324      6.272592      3.288301
  C      -5.272460      4.929525      3.814274
  O      -6.438981      4.565618      3.642302
  N      -4.356291      4.141592      4.473785
  C      -3.129382      4.583343      4.843931
  C      -3.737263      6.410790      2.427878
  C     -10.572257     -2.754121      3.967186
  C      -9.045429     -2.707461      3.806894
  C      -8.527997     -1.298832      3.673681
  C      -8.361295     -0.687332      2.422963
  C      -7.883714      0.626201      2.323366
  C      -7.517784      1.331449      3.470856
  C      -7.688953      0.726727      4.724070
  C      -7.368493      1.426419      5.994883
  O      -8.146460      1.372646      6.960078
  N      -6.165215      2.102140      6.068567
  C      -5.965406      2.911312      7.133843
  C      -8.215939     -0.562618      4.812853
  H      -4.331861     -5.118055      8.347092
  H      -4.493261     -3.378596      8.677223
  H      -5.341442     -4.562138      9.706511
  H      -6.785758     -5.232717      7.740346
  H      -6.954761     -3.510309      8.110658
  H      -6.068013     -5.933220      5.570689
  H      -5.390237     -5.351874      3.252782
  H      -4.817892     -2.981479      2.682253
  H      -2.892974     -1.346692      6.162803
  H      -5.567465     -1.820958      6.746550
  H      -1.875097      7.654629     -1.247925
  H      -3.166322      6.570964     -0.671231
  H      -3.474395      8.312892     -0.820966
  H      -1.472460      7.030091      1.145198
  H      -1.782930      8.765909      0.999739
  H      -3.878115      9.755390      1.848176
  H      -5.828732      9.531082      3.371039
  H      -6.471402      7.285715      4.257576
  H      -2.779064      5.619563      4.734174
  H      -3.155607      5.527989      2.151368
  H     -11.065931     -2.294258      3.098207
  H     -10.888775     -2.197835      4.861063
  H     -10.934261     -3.788679      4.061655
  H      -8.751623     -3.287370      2.918309
  H      -8.564132     -3.190594      4.673693
  H      -8.590372     -1.252815      1.515684
  H      -7.764998      1.087167      1.341280
  H      -7.114485      2.344707      3.412227
  H      -6.770273      3.310613      7.761551
  H      -8.347890     -1.010221      5.800008
  N      -3.098670      1.574958      3.483890
  H      -2.806080      2.368531      2.909738
  H      -3.842910      1.035943      2.996297
  H      -2.304005      0.912040      3.553022
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.407919582829
  N      -2.782884      0.761949      6.527036
  Mo     -4.016077      2.153296      5.441314
  N      -4.657637      3.157960      7.245693
  C      -4.135076      4.144439      8.154161
  C      -2.991304      3.573149      8.997337
  N      -1.931517      3.007382      8.193763
  C      -1.480220      1.665055      8.452618
  C      -1.516450      0.738191      7.227649
  C      -1.082723      3.916227      7.470320
  C      -1.117782      3.788577      5.922761
  N      -2.446938      3.610124      5.386859
  H      -0.711977      1.033222      6.531638
  H      -1.289978     -0.292900      7.555779
  H      -0.438791      1.648619      8.845078
  H      -2.126920      1.237050      9.231555
  H      -0.649040      4.691593      5.490978
  H      -0.507023      2.927838      5.611093
  H      -1.388360      4.942002      7.728851
  H      -0.020564      3.810813      7.779672
  H      -4.931932      4.519410      8.821489
  H      -3.764485      5.011666      7.576683
  H      -3.398868      2.775148      9.633563
  H      -2.624529      4.375945      9.673301
  C      -5.141081     -4.222039      8.767528
  C      -6.330622     -4.182449      7.798284
  C      -5.904009     -3.882714      6.383814
  C      -5.838474     -4.888114      5.409965
  C      -5.436266     -4.598557      4.102293
  C      -5.094986     -3.296246      3.748568
  C      -5.137045     -2.280383      4.714271
  C      -4.833625     -0.877585      4.299961
  O      -4.992869     -0.519224      3.123966
  N      -4.380683     -0.002637      5.273921
  C      -3.322713     -0.344089      6.059089
  C      -5.539830     -2.581067      6.020628
  C      -2.759113      7.595508     -0.509321
  C      -2.288183      7.783480      0.940081
  C      -3.421046      7.661500      1.928202
  C      -4.175047      8.781347      2.302686
  C      -5.269193      8.652381      3.162521
  C      -5.628478      7.401294      3.659713
  C      -4.870922      6.271751      3.320648
  C      -5.306923      4.927917      3.843031
  O      -6.473958      4.562372      3.674476
  N      -4.376743      4.130871      4.472695
  C      -3.142144      4.570239      4.821606
  C      -3.776415      6.413226      2.456551
  C     -10.528600     -2.775329      3.842382
  C      -9.001471     -2.724397      3.696436
  C      -8.476767     -1.312142      3.617687
  C      -8.280535     -0.666422      2.387837
  C      -7.794052      0.644525      2.333891
  C      -7.429124      1.311981      3.504595
  C      -7.628017      0.678702      4.738498
  C      -7.299144      1.332501      6.034813
  O      -8.038547      1.188693      7.022198
  N      -6.135590      2.075875      6.086949
  C      -5.932607      2.879623      7.157033
  C      -8.180824     -0.606004      4.784674
  H      -4.428275     -5.008628      8.478991
  H      -4.602066     -3.262721      8.760764
  H      -5.474224     -4.420092      9.796299
  H      -6.864627     -5.144617      7.819362
  H      -7.046295     -3.413751      8.131876
  H      -6.121713     -5.909069      5.678080
  H      -5.402793     -5.393542      3.355155
  H      -4.809522     -3.040673      2.727666
  H      -2.912140     -1.358221      6.158623
  H      -5.612403     -1.772881      6.751401
  H      -1.919084      7.689205     -1.212849
  H      -3.213961      6.603882     -0.647557
  H      -3.514813      8.348964     -0.774551
  H      -1.514890      7.033963      1.172390
  H      -1.815642      8.772695      1.045315
  H      -3.904048      9.764731      1.910540
  H      -5.847199      9.534886      3.442825
  H      -6.494030      7.284339      4.313315
  H      -2.791820      5.606618      4.709412
  H      -3.198026      5.530606      2.170514
  H     -11.017636     -2.293363      2.982814
  H     -10.851116     -2.243529      4.749479
  H     -10.889388     -3.812607      3.906025
  H      -8.697759     -3.276569      2.792846
  H      -8.529876     -3.235062      4.552398
  H      -8.498491     -1.203683      1.460471
  H      -7.656097      1.131292      1.366491
  H      -7.006210      2.318718      3.478892
  H      -6.730839      3.255533      7.808887
  H      -8.338960     -1.073230      5.759259
  N      -3.138022      1.569677      3.454287
  H      -2.849580      2.363401      2.877532
  H      -3.894908      1.038825      2.980929
  H      -2.345011      0.902686      3.509369
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6115.394185405884
  N      -2.786139      0.746842      6.547115
  Mo     -4.010643      2.144534      5.466961
  N      -4.644713      3.160953      7.264046
  C      -4.118056      4.149703      8.167274
  C      -2.971482      3.576703      9.005327
  N      -1.922649      3.002061      8.193845
  C      -1.472675      1.661350      8.461478
  C      -1.515055      0.727955      7.241862
  C      -1.068501      3.906145      7.470098
  C      -1.114347      3.781900      5.922851
  N      -2.447314      3.603754      5.396704
  H      -0.714820      1.021431      6.539759
  H      -1.283084     -0.299685      7.574096
  H      -0.429870      1.646192      8.850328
  H      -2.117483      1.239562      9.245203
  H      -0.648573      4.684855      5.487829
  H      -0.506659      2.920462      5.606069
  H      -1.362246      4.933966      7.734294
  H      -0.006194      3.788604      7.773843
  H      -4.911314      4.528083      8.836765
  H      -3.748208      5.014116      7.585548
  H      -3.378188      2.783272      9.647846
  H      -2.594450      4.380141      9.674812
  C      -5.160574     -4.222195      8.783567
  C      -6.349447     -4.171699      7.814490
  C      -5.924293     -3.876522      6.396785
  C      -5.873597     -4.882579      5.422558
  C      -5.475544     -4.597117      4.111833
  C      -5.122388     -3.298097      3.754859
  C      -5.148456     -2.281476      4.720953
  C      -4.836654     -0.878866      4.308239
  O      -5.006947     -0.510726      3.136748
  N      -4.375168     -0.011217      5.281821
  C      -3.321081     -0.357550      6.069463
  C      -5.547968     -2.578619      6.030241
  C      -2.795482      7.570410     -0.530489
  C      -2.313946      7.766460      0.914270
  C      -3.438720      7.643597      1.911604
  C      -4.191621      8.762577      2.291340
  C      -5.278769      8.632244      3.159842
  C      -5.631871      7.380705      3.660789
  C      -4.875089      6.251883      3.316359
  C      -5.307161      4.906845      3.838491
  O      -6.483721      4.556265      3.706719
  N      -4.377421      4.116688      4.478254
  C      -3.142351      4.557960      4.822696
  C      -3.787693      6.394917      2.443679
  C     -10.447943     -2.800821      3.789173
  C      -8.924988     -2.711539      3.624252
  C      -8.432802     -1.285128      3.585680
  C      -8.270555     -0.600128      2.371803
  C      -7.832824      0.727033      2.348351
  C      -7.484215      1.377423      3.532372
  C      -7.637365      0.705280      4.752145
  C      -7.314119      1.356326      6.052457
  O      -8.066800      1.228207      7.031578
  N      -6.131816      2.071998      6.116758
  C      -5.918441      2.876749      7.184892
  C      -8.138077     -0.603157      4.771011
  H      -4.456385     -5.017487      8.497381
  H      -4.611964     -3.269768      8.774718
  H      -5.496107     -4.413160      9.813199
  H      -6.891123     -5.128975      7.838227
  H      -7.058014     -3.396749      8.149125
  H      -6.165320     -5.900908      5.692616
  H      -5.453535     -5.392978      3.365075
  H      -4.839019     -3.046678      2.732179
  H      -2.902295     -1.369354      6.155642
  H      -5.610456     -1.769422      6.760564
  H      -1.961194      7.663050     -1.240904
  H      -3.248591      6.576707     -0.660168
  H      -3.555503      8.320316     -0.793571
  H      -1.535611      7.021062      1.143555
  H      -1.844888      8.758229      1.012068
  H      -3.925425      9.746333      1.896377
  H      -5.856076      9.514058      3.444275
  H      -6.492280      7.262609      4.321001
  H      -2.790288      5.592795      4.699533
  H      -3.210451      5.512848      2.152663
  H     -10.959747     -2.299163      2.954745
  H     -10.768384     -2.309339      4.719646
  H     -10.784944     -3.847520      3.819992
  H      -8.622096     -3.227920      2.699298
  H      -8.432210     -3.239047      4.456874
  H      -8.483254     -1.118299      1.432097
  H      -7.724783      1.244385      1.392533
  H      -7.108763      2.402726      3.528537
  H      -6.712828      3.258990      7.837887
  H      -8.261549     -1.103400      5.734757
  N      -3.133101      1.560995      3.478826
  H      -2.830550      2.355146      2.909482
  H      -3.893343      1.046015      2.997582
  H      -2.349535      0.883805      3.533265
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.407549749807
  N      -2.767457      0.739915      6.554615
  Mo     -3.990476      2.133663      5.472183
  N      -4.625441      3.159185      7.262104
  C      -4.100771      4.153345      8.160192
  C      -2.951234      3.585447      8.997878
  N      -1.906227      3.006780      8.183887
  C      -1.450961      1.669648      8.460245
  C      -1.494339      0.728409      7.246774
  C      -1.052209      3.909238      7.458276
  C      -1.099592      3.780836      5.911740
  N      -2.432823      3.597109      5.388655
  H      -0.696468      1.019750      6.540667
  H      -1.257469     -0.295486      7.585071
  H      -0.406778      1.660658      8.845618
  H      -2.091758      1.251162      9.248869
  H      -0.637424      4.683758      5.472883
  H      -0.489855      2.919954      5.596602
  H      -1.345224      4.937681      7.720702
  H       0.009950      3.791523      7.762061
  H      -4.894102      4.532803      8.828848
  H      -3.733473      5.015737      7.574074
  H      -3.355517      2.795252      9.645865
  H      -2.570984      4.392045      9.661657
  C      -5.254025     -4.227728      8.806027
  C      -6.422005     -4.143313      7.814565
  C      -5.964247     -3.863724      6.403015
  C      -5.914912     -4.875693      5.434893
  C      -5.493408     -4.603535      4.128117
  C      -5.116212     -3.311591      3.768656
  C      -5.139144     -2.289215      4.729594
  C      -4.813698     -0.889963      4.313535
  O      -4.985922     -0.519989      3.143009
  N      -4.350787     -0.022659      5.285281
  C      -3.298769     -0.366818      6.077119
  C      -5.560382     -2.574243      6.035302
  C      -2.826888      7.602293     -0.533597
  C      -2.337676      7.787433      0.909965
  C      -3.455825      7.648597      1.912662
  C      -4.214536      8.759277      2.305421
  C      -5.296558      8.614136      3.177885
  C      -5.638589      7.355857      3.669864
  C      -4.875590      6.235030      3.312408
  C      -5.297487      4.882832      3.823468
  O      -6.477479      4.535880      3.711832
  N      -4.365665      4.100586      4.469979
  C      -3.131463      4.546091      4.810667
  C      -3.793207      6.392974      2.436187
  C     -10.390246     -2.833693      3.779410
  C      -8.871858     -2.720023      3.592703
  C      -8.400155     -1.285693      3.572186
  C      -8.269421     -0.580126      2.366382
  C      -7.860473      0.755617      2.355374
  C      -7.513746      1.398459      3.543159
  C      -7.629900      0.706905      4.755947
  C      -7.308263      1.362062      6.055465
  O      -8.063180      1.241509      7.033370
  N      -6.117101      2.063629      6.121870
  C      -5.897406      2.868515      7.188591
  C      -8.096889     -0.615386      4.764224
  H      -4.569216     -5.045206      8.535579
  H      -4.677149     -3.293002      8.805348
  H      -5.614853     -4.404745      9.829784
  H      -6.992444     -5.083541      7.830070
  H      -7.113092     -3.346878      8.135232
  H      -6.227683     -5.887789      5.705673
  H      -5.473419     -5.403826      3.385861
  H      -4.817021     -3.070272      2.747974
  H      -2.874063     -1.376326      6.160433
  H      -5.623582     -1.760100      6.759833
  H      -1.997424      7.705357     -1.248070
  H      -3.276148      6.607559     -0.669494
  H      -3.592108      8.350872     -0.785265
  H      -1.553777      7.044202      1.127502
  H      -1.873633      8.781023      1.014649
  H      -3.957259      9.748173      1.917164
  H      -5.878613      9.489551      3.472535
  H      -6.495040      7.226271      4.333065
  H      -2.781255      5.580980      4.681137
  H      -3.211659      5.517227      2.134194
  H     -10.922094     -2.322042      2.964327
  H     -10.702181     -2.366577      4.725048
  H     -10.712178     -3.885332      3.793203
  H      -8.576389     -3.216118      2.654538
  H      -8.360481     -3.255772      4.408029
  H      -8.488229     -1.088416      1.422514
  H      -7.778511      1.288674      1.405314
  H      -7.169581      2.434553      3.547862
  H      -6.689794      3.253706      7.842276
  H      -8.191745     -1.131954      5.722753
  N      -3.115122      1.548020      3.482913
  H      -2.804419      2.341494      2.916853
  H      -3.876932      1.041324      2.997590
  H      -2.337344      0.865145      3.538190
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.407632184433
  N      -2.780214      0.771381      6.549718
  Mo     -4.011167      2.165245      5.469705
  N      -4.664965      3.166176      7.273066
  C      -4.144295      4.152832      8.182851
  C      -2.996483      3.584288      9.023087
  N      -1.940364      3.019208      8.212193
  C      -1.482179      1.678120      8.473014
  C      -1.513973      0.752541      7.248003
  C      -1.088516      3.932670      7.495929
  C      -1.124971      3.817367      5.947271
  N      -2.454276      3.633785      5.412667
  H      -0.712249      1.052791      6.551291
  H      -1.280995     -0.278697      7.574224
  H      -0.440832      1.665688      8.865598
  H      -2.128231      1.247423      9.251144
  H      -0.662854      4.725461      5.519316
  H      -0.509698      2.962314      5.628922
  H      -1.390174      4.957298      7.763794
  H      -0.027382      3.819876      7.805299
  H      -4.942064      4.524251      8.851114
  H      -3.775821      5.021843      7.606291
  H      -3.401643      2.786585      9.660953
  H      -2.626017      4.387069      9.696810
  C      -5.163337     -4.307234      8.721255
  C      -6.321826     -4.266827      7.715313
  C      -5.855996     -3.930600      6.323575
  C      -5.735637     -4.918531      5.338211
  C      -5.302544     -4.599570      4.049520
  C      -4.990418     -3.283920      3.724858
  C      -5.091321     -2.282591      4.700876
  C      -4.823421     -0.866769      4.303591
  O      -5.000205     -0.500617      3.131910
  N      -4.366155      0.004404      5.280929
  C      -3.307727     -0.335481      6.066581
  C      -5.516827     -2.613864      5.991643
  C      -2.746617      7.511011     -0.535428
  C      -2.282457      7.733256      0.911545
  C      -3.419582      7.630069      1.896557
  C      -4.177466      8.755811      2.242764
  C      -5.277121      8.643147      3.097807
  C      -5.638643      7.402577      3.617739
  C      -4.876652      6.268174      3.308787
  C      -5.315020      4.936297      3.859131
  O      -6.477026      4.561747      3.680048
  N      -4.384915      4.143760      4.492881
  C      -3.151396      4.587790      4.839953
  C      -3.776460      6.393237      2.448989
  C     -10.586518     -2.699442      3.911560
  C      -9.060199     -2.674697      3.739251
  C      -8.515834     -1.273244      3.645583
  C      -8.328651     -0.631681      2.412968
  C      -7.831034      0.677889      2.351872
  C      -7.446735      1.340184      3.520025
  C      -7.637601      0.703875      4.754373
  C      -7.314867      1.356989      6.050689
  O      -8.085367      1.255903      7.018923
  N      -6.131346      2.065430      6.124590
  C      -5.940514      2.882061      7.184958
  C      -8.197864     -0.573497      4.805392
  H      -4.428888     -5.076280      8.440434
  H      -4.639628     -3.338273      8.750909
  H      -5.525789     -4.531464      9.734041
  H      -6.839567     -5.239302      7.698173
  H      -7.061783     -3.517964      8.040181
  H      -5.998682     -5.950352      5.582789
  H      -5.222028     -5.382224      3.293348
  H      -4.675525     -3.009194      2.718553
  H      -2.882880     -1.345188      6.150777
  H      -5.630877     -1.818727      6.731699
  H      -1.903863      7.589537     -1.237520
  H      -3.199367      6.515909     -0.652203
  H      -3.502345      8.256781     -0.821165
  H      -1.508116      6.991621      1.163626
  H      -1.813736      8.725873      0.996564
  H      -3.905950      9.730849      1.831616
  H      -5.858011      9.530110      3.355911
  H      -6.508437      7.297795      4.267486
  H      -2.804108      5.624376      4.723904
  H      -3.195783      5.506082      2.184964
  H     -11.081707     -2.207318      3.060947
  H     -10.884410     -2.163877      4.824348
  H     -10.964633     -3.730213      3.980242
  H      -8.782274     -3.233842      2.832377
  H      -8.582126     -3.191142      4.588749
  H      -8.563018     -1.168577      1.489984
  H      -7.697919      1.163124      1.383936
  H      -7.016522      2.343875      3.491168
  H      -6.743331      3.260386      7.829548
  H      -8.350600     -1.040233      5.780147
  N      -3.122113      1.587545      3.484273
  H      -2.813416      2.384060      2.922634
  H      -3.882243      1.074523      2.993188
  H      -2.343847      0.910093      3.541508
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.408185340139
  N      -2.765071      0.758849      6.535624
  Mo     -3.999414      2.145173      5.451338
  N      -4.644646      3.141708      7.257800
  C      -4.129928      4.135127      8.163419
  C      -2.977793      3.575985      9.003345
  N      -1.920259      3.013315      8.195049
  C      -1.463079      1.673699      8.456477
  C      -1.495810      0.746091      7.232155
  C      -1.072579      3.924556      7.473120
  C      -1.107328      3.794341      5.925871
  N      -2.436817      3.608256      5.392440
  H      -0.696083      1.048223      6.533266
  H      -1.256486     -0.281702      7.559817
  H      -0.421472      1.662069      8.848894
  H      -2.108271      1.243891      9.235560
  H      -0.644147      4.698388      5.490340
  H      -0.492591      2.935604      5.615649
  H      -1.381511      4.949633      7.731053
  H      -0.010810      3.822159      7.784586
  H      -4.928281      4.503239      8.832767
  H      -3.769569      5.004572      7.583056
  H      -3.376483      2.778314      9.645590
  H      -2.611823      4.383894      9.673524
  C      -5.185190     -4.228168      8.801181
  C      -6.367354     -4.148956      7.825716
  C      -5.926342     -3.865001      6.410899
  C      -5.872113     -4.878572      5.444603
  C      -5.459033     -4.605646      4.136098
  C      -5.095857     -3.311337      3.773284
  C      -5.125971     -2.287213      4.731294
  C      -4.811022     -0.889418      4.306827
  O      -4.976370     -0.533957      3.131308
  N      -4.355779     -0.012415      5.276997
  C      -3.298602     -0.349750      6.065219
  C      -5.538654     -2.571695      6.039141
  C      -2.828835      7.590242     -0.542774
  C      -2.326058      7.770641      0.896816
  C      -3.438909      7.654078      1.908305
  C      -4.178576      8.777917      2.299776
  C      -5.255275      8.654028      3.182073
  C      -5.610969      7.404136      3.685794
  C      -4.866458      6.270717      3.330383
  C      -5.300873      4.927441      3.856421
  O      -6.475791      4.574450      3.713979
  N      -4.369963      4.127048      4.481536
  C      -3.135977      4.566415      4.827520
  C      -3.790193      6.407074      2.442699
  C     -10.507116     -2.781274      3.770732
  C      -8.982706     -2.716543      3.606689
  C      -8.465415     -1.299516      3.571533
  C      -8.278949     -0.615885      2.360347
  C      -7.798457      0.696674      2.342788
  C      -7.432841      1.331323      3.530542
  C      -7.619947      0.662349      4.747221
  C      -7.274891      1.286318      6.054644
  O      -7.984065      1.099795      7.056156
  N      -6.123876      2.051040      6.101065
  C      -5.916212      2.844074      7.178054
  C      -8.165433     -0.627305      4.759122
  H      -4.496175     -5.036781      8.515943
  H      -4.616941     -3.286660      8.799259
  H      -5.530859     -4.416135      9.827989
  H      -6.932428     -5.093364      7.846758
  H      -7.058235     -3.356477      8.155682
  H      -6.173266     -5.892960      5.718898
  H      -5.434709     -5.407169      3.395409
  H      -4.804054     -3.068263      2.751008
  H      -2.879655     -1.361012      6.160133
  H      -5.600977     -1.757088      6.763843
  H      -2.002919      7.677668     -1.263578
  H      -3.295640      6.602944     -0.672847
  H      -3.583116      8.350958     -0.790916
  H      -1.553940      7.014327      1.110894
  H      -1.843721      8.755991      0.995129
  H      -3.910486      9.760378      1.902778
  H      -5.822590      9.539528      3.475152
  H      -6.463757      7.291639      4.356782
  H      -2.787251      5.603392      4.715463
  H      -3.223891      5.521183      2.142355
  H     -11.010855     -2.272296      2.935643
  H     -10.820272     -2.284458      4.700844
  H     -10.860702     -3.822618      3.801860
  H      -8.687991     -3.235721      2.680608
  H      -8.499266     -3.254107      4.438864
  H      -8.500316     -1.125741      1.418316
  H      -7.669130      1.213023      1.389264
  H      -7.021715      2.343020      3.530742
  H      -6.713256      3.209206      7.837787
  H      -8.312435     -1.123758      5.721190
  N      -3.119940      1.566489      3.463899
  H      -2.820527      2.360630      2.893228
  H      -3.874159      1.042628      2.982347
  H      -2.332686      0.892042      3.523157
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.408276600483
  N      -2.765222      0.758987      6.563728
  Mo     -3.992806      2.143986      5.480755
  N      -4.644506      3.142191      7.283455
  C      -4.133505      4.142011      8.184348
  C      -2.973440      3.592761      9.020657
  N      -1.922954      3.026072      8.204126
  C      -1.459816      1.689152      8.473674
  C      -1.493109      0.755493      7.254524
  C      -1.072498      3.937925      7.484731
  C      -1.108486      3.809032      5.937370
  N      -2.438579      3.614242      5.408528
  H      -0.698431      1.058431      6.550186
  H      -1.244018     -0.268970      7.585752
  H      -0.417407      1.682309      8.864250
  H      -2.102754      1.261287      9.255639
  H      -0.652273      4.714955      5.498581
  H      -0.489198      2.953570      5.626479
  H      -1.379638      4.963175      7.744597
  H      -0.011763      3.832320      7.798033
  H      -4.932275      4.508610      8.854002
  H      -3.779133      5.010342      7.598661
  H      -3.365063      2.799177      9.672048
  H      -2.601749      4.405588      9.681366
  C      -5.153187     -4.315711      8.785708
  C      -6.341084     -4.189412      7.822896
  C      -5.908186     -3.886324      6.409701
  C      -5.870943     -4.886931      5.429920
  C      -5.470067     -4.599940      4.121215
  C      -5.102582     -3.303854      3.771831
  C      -5.115793     -2.291349      4.742480
  C      -4.807531     -0.889212      4.323412
  O      -4.987829     -0.527096      3.152214
  N      -4.343901     -0.015659      5.292295
  C      -3.289591     -0.351357      6.085375
  C      -5.515836     -2.590144      6.051161
  C      -2.829184      7.538364     -0.562773
  C      -2.332091      7.739797      0.875967
  C      -3.447599      7.628016      1.885091
  C      -4.195845      8.751440      2.260580
  C      -5.275272      8.631031      3.139985
  C      -5.625694      7.384949      3.656309
  C      -4.872919      6.252393      3.316755
  C      -5.303008      4.912789      3.854143
  O      -6.480111      4.561412      3.727723
  N      -4.372334      4.121632      4.490348
  C      -3.139165      4.564381      4.832001
  C      -3.793211      6.385374      2.432630
  C     -10.498078     -2.746001      3.753964
  C      -8.975724     -2.675997      3.569456
  C      -8.460452     -1.258937      3.552649
  C      -8.292402     -0.554659      2.351063
  C      -7.832195      0.765622      2.350387
  C      -7.475862      1.388603      3.546638
  C      -7.633406      0.693747      4.752815
  C      -7.298600      1.313336      6.065193
  O      -8.035175      1.157590      7.050661
  N      -6.122696      2.039313      6.134511
  C      -5.915216      2.835773      7.207333
  C      -8.149410     -0.607031      4.747772
  H      -4.484488     -5.133012      8.478242
  H      -4.564480     -3.386587      8.799561
  H      -5.495168     -4.517385      9.810981
  H      -6.926443     -5.122348      7.830789
  H      -7.010980     -3.388725      8.174991
  H      -6.176240     -5.902762      5.693516
  H      -5.458294     -5.391937      3.370173
  H      -4.820180     -3.050093      2.749861
  H      -2.858010     -1.358271      6.168726
  H      -5.567486     -1.784775      6.786883
  H      -2.001470      7.619448     -1.282185
  H      -3.291534      6.547495     -0.680398
  H      -3.586023      8.292220     -0.823590
  H      -1.556003      6.991087      1.101689
  H      -1.856715      8.729318      0.964386
  H      -3.932523      9.730780      1.853137
  H      -5.849143      9.516150      3.420791
  H      -6.480719      7.275225      4.324799
  H      -2.789719      5.599837      4.707867
  H      -3.220555      5.499725      2.144583
  H     -11.015671     -2.221562      2.937140
  H     -10.798185     -2.269312      4.698535
  H     -10.848932     -3.788659      3.769192
  H      -8.693645     -3.178505      2.630846
  H      -8.482531     -3.228215      4.385702
  H      -8.518755     -1.051883      1.403809
  H      -7.718761      1.299806      1.405041
  H      -7.095204      2.411898      3.559488
  H      -6.713560      3.206434      7.863088
  H      -8.274092     -1.123332      5.702217
  N      -3.105476      1.564584      3.495788
  H      -2.786092      2.358550      2.935904
  H      -3.859082      1.055834      2.998731
  H      -2.331226      0.879306      3.563430
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.408255095918
  N      -2.755162      0.771710      6.541053
  Mo     -3.994577      2.141796      5.454519
  N      -4.649338      3.125836      7.267909
  C      -4.146764      4.131741      8.166326
  C      -2.978218      3.599459      9.003209
  N      -1.921208      3.038802      8.188269
  C      -1.450944      1.701829      8.450823
  C      -1.483788      0.768534      7.231108
  C      -1.083255      3.956063      7.462391
  C      -1.110085      3.816901      5.915237
  N      -2.436331      3.612391      5.382557
  H      -0.689676      1.067912      6.525519
  H      -1.235995     -0.257184      7.562614
  H      -0.408092      1.696723      8.840692
  H      -2.090271      1.267413      9.232156
  H      -0.656738      4.724053      5.475932
  H      -0.482331      2.965585      5.611606
  H      -1.409244      4.978223      7.710088
  H      -0.021837      3.871559      7.780679
  H      -4.949811      4.494326      8.833095
  H      -3.800469      5.000496      7.576042
  H      -3.358020      2.806287      9.661925
  H      -2.612565      4.420232      9.656859
  C      -5.098958     -4.329641      8.783465
  C      -6.309019     -4.163142      7.854948
  C      -5.903743     -3.870652      6.433917
  C      -5.906431     -4.872508      5.455665
  C      -5.527519     -4.594173      4.138814
  C      -5.142039     -3.306435      3.782228
  C      -5.116131     -2.293526      4.751788
  C      -4.794728     -0.898329      4.321145
  O      -4.956729     -0.549018      3.143771
  N      -4.338033     -0.016344      5.285484
  C      -3.283238     -0.343681      6.081538
  C      -5.497432     -2.583145      6.066297
  C      -2.747639      7.569343     -0.499107
  C      -2.298451      7.769538      0.955197
  C      -3.442959      7.641203      1.929228
  C      -4.219791      8.752943      2.279931
  C      -5.323079      8.616753      3.126645
  C      -5.670251      7.366068      3.633054
  C      -4.891982      6.244986      3.314969
  C      -5.313921      4.901018      3.843111
  O      -6.479758      4.525265      3.689831
  N      -4.375545      4.116453      4.473654
  C      -3.142693      4.562904      4.813467
  C      -3.785925      6.394083      2.467151
  C     -10.548825     -2.719164      3.773893
  C      -9.024514     -2.684502      3.593234
  C      -8.474609     -1.281339      3.553326
  C      -8.287804     -0.599411      2.342597
  C      -7.802411      0.713803      2.323858
  C      -7.443523      1.349975      3.513005
  C      -7.614570      0.672394      4.726135
  C      -7.286941      1.291417      6.040983
  O      -8.023848      1.125208      7.024063
  N      -6.119759      2.028587      6.110745
  C      -5.919200      2.818408      7.186898
  C      -8.150997     -0.619631      4.737012
  H      -4.462197     -5.163171      8.452843
  H      -4.482347     -3.416870      8.789010
  H      -5.419127     -4.530580      9.815534
  H      -6.923746     -5.076729      7.876275
  H      -6.942144     -3.341567      8.225938
  H      -6.226368     -5.881692      5.725738
  H      -5.548387     -5.386171      3.388258
  H      -4.880790     -3.055704      2.754010
  H      -2.859506     -1.352100      6.182368
  H      -5.524810     -1.777289      6.802236
  H      -1.898830      7.663395     -1.191721
  H      -3.194689      6.574179     -0.635979
  H      -3.504469      8.315841     -0.779975
  H      -1.521938      7.028401      1.202479
  H      -1.836862      8.763440      1.063019
  H      -3.958835      9.735506      1.879836
  H      -5.918482      9.492844      3.389073
  H      -6.542951      7.244429      4.275994
  H      -2.795242      5.599353      4.689653
  H      -3.189336      5.517839      2.200481
  H     -11.055868     -2.205707      2.944291
  H     -10.840258     -2.214574      4.705605
  H     -10.919211     -3.753958      3.813746
  H      -8.749900     -3.209414      2.665917
  H      -8.548107     -3.234318      4.420606
  H      -8.524504     -1.106150      1.403429
  H      -7.675963      1.232730      1.372505
  H      -7.050087      2.369124      3.510788
  H      -6.719051      3.179586      7.847019
  H      -8.289524     -1.117217      5.698641
  N      -3.114006      1.565815      3.465826
  H      -2.809660      2.360198      2.898678
  H      -3.863888      1.042615      2.976324
  H      -2.329389      0.890449      3.537618
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.408386674792
  N      -2.762003      0.766476      6.554620
  Mo     -3.995489      2.142644      5.469080
  N      -4.645375      3.133182      7.279443
  C      -4.139719      4.135945      8.178764
  C      -2.975145      3.597357      9.015422
  N      -1.920957      3.031935      8.203227
  C      -1.460181      1.693795      8.467827
  C      -1.490698      0.762476      7.247130
  C      -1.076609      3.943559      7.477452
  C      -1.109198      3.808053      5.930118
  N      -2.437281      3.610749      5.398953
  H      -0.695726      1.063769      6.542938
  H      -1.243753     -0.262953      7.577899
  H      -0.419674      1.684484      8.863380
  H      -2.106170      1.262582      9.245651
  H      -0.652267      4.714999      5.494122
  H      -0.486315      2.954754      5.622391
  H      -1.391901      4.967970      7.728337
  H      -0.014649      3.848113      7.790943
  H      -4.941476      4.499806      8.846114
  H      -3.790111      5.004793      7.590532
  H      -3.358499      2.806473      9.675375
  H      -2.605557      4.417379      9.667633
  C      -5.144904     -4.289736      8.800418
  C      -6.330612     -4.186137      7.831184
  C      -5.894796     -3.887326      6.419065
  C      -5.834381     -4.895282      5.447905
  C      -5.420727     -4.613202      4.141924
  C      -5.066169     -3.315196      3.786986
  C      -5.107989     -2.294406      4.747898
  C      -4.798781     -0.893444      4.324216
  O      -4.958442     -0.539988      3.146989
  N      -4.341433     -0.016091      5.291040
  C      -3.285202     -0.347257      6.083378
  C      -5.518987     -2.588810      6.053481
  C      -2.848448      7.547632     -0.554061
  C      -2.344508      7.735319      0.883939
  C      -3.456225      7.625546      1.897227
  C      -4.197279      8.751399      2.279477
  C      -5.274430      8.632991      3.161645
  C      -5.629702      7.386831      3.673734
  C      -4.883080      6.251826      3.328898
  C      -5.313991      4.915219      3.871422
  O      -6.487385      4.556193      3.735913
  N      -4.374816      4.118216      4.488879
  C      -3.139404      4.561647      4.826349
  C      -3.805825      6.382565      2.441504
  C     -10.577972     -2.674355      3.736272
  C      -9.053329     -2.660430      3.561305
  C      -8.485425     -1.263383      3.540242
  C      -8.280099     -0.571633      2.336928
  C      -7.767098      0.729507      2.334364
  C      -7.390483      1.342580      3.530858
  C      -7.595748      0.663424      4.738584
  C      -7.262161      1.266077      6.059564
  O      -7.993478      1.082315      7.045672
  N      -6.106941      2.023261      6.125494
  C      -5.913827      2.824042      7.197953
  C      -8.167419     -0.614358      4.734729
  H      -4.459752     -5.095458      8.497279
  H      -4.571284     -3.351085      8.819582
  H      -5.489334     -4.498943      9.823478
  H      -6.900799     -5.127458      7.842664
  H      -7.013984     -3.393229      8.175432
  H      -6.128548     -5.913348      5.716034
  H      -5.388795     -5.411204      3.397988
  H      -4.768733     -3.066687      2.767829
  H      -2.861989     -1.356197      6.180172
  H      -5.590840     -1.779830      6.783477
  H      -2.022685      7.628737     -1.275658
  H      -3.318240      6.561164     -0.678501
  H      -3.600701      8.309107     -0.806018
  H      -1.573149      6.979624      1.102311
  H      -1.861189      8.720610      0.976792
  H      -3.930116      9.730688      1.874769
  H      -5.843015      9.519783      3.447516
  H      -6.482584      7.279182      4.345204
  H      -2.791166      5.597882      4.705624
  H      -3.238016      5.495380      2.148811
  H     -11.073360     -2.143180      2.910250
  H     -10.864918     -2.175107      4.673111
  H     -10.964377     -3.703749      3.762895
  H      -8.783092     -3.178795      2.627565
  H      -8.586165     -3.225309      4.384226
  H      -8.516340     -1.065628      1.390011
  H      -7.621766      1.253618      1.387466
  H      -6.959498      2.346284      3.541104
  H      -6.714464      3.179784      7.858249
  H      -8.329121     -1.115710      5.691928
  N      -3.107386      1.563947      3.485243
  H      -2.789713      2.356467      2.922370
  H      -3.862533      1.052203      2.992698
  H      -2.330284      0.881486      3.557983
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.408390796099
  N      -2.756974      0.760630      6.556501
  Mo     -3.987337      2.139870      5.471616
  N      -4.644610      3.121918      7.282368
  C      -4.143670      4.121068      8.190135
  C      -2.978878      3.579868      9.023724
  N      -1.923431      3.024731      8.207717
  C      -1.455653      1.689619      8.471212
  C      -1.484922      0.760368      7.248535
  C      -1.078087      3.943367      7.491650
  C      -1.102348      3.809256      5.944579
  N      -2.427814      3.607352      5.405717
  H      -0.690828      1.068409      6.545492
  H      -1.233384     -0.264098      7.576587
  H      -0.413498      1.686361      8.862177
  H      -2.096803      1.255880      9.251604
  H      -0.648166      4.717828      5.508958
  H      -0.475486      2.957139      5.639767
  H      -1.399840      4.965682      7.744525
  H      -0.017581      3.852121      7.811190
  H      -4.945997      4.475785      8.861801
  H      -3.798010      4.996874      7.609918
  H      -3.360817      2.781510      9.675402
  H      -2.614735      4.395860      9.684631
  C      -5.117547     -4.315290      8.809295
  C      -6.318990     -4.166168      7.865907
  C      -5.902185     -3.873649      6.445086
  C      -5.873322     -4.882801      5.472708
  C      -5.484769     -4.605945      4.157762
  C      -5.119717     -3.312284      3.794446
  C      -5.123382     -2.292000      4.757136
  C      -4.805595     -0.895626      4.326012
  O      -4.976905     -0.542840      3.150620
  N      -4.337031     -0.017846      5.289119
  C      -3.280464     -0.351735      6.080093
  C      -5.513011     -2.579813      6.072191
  C      -2.872565      7.573827     -0.575209
  C      -2.350886      7.750025      0.858065
  C      -3.452019      7.637513      1.882844
  C      -4.187682      8.763128      2.277109
  C      -5.255932      8.642763      3.169991
  C      -5.606645      7.394845      3.682250
  C      -4.864062      6.259965      3.326808
  C      -5.295395      4.920276      3.865111
  O      -6.474363      4.573410      3.742584
  N      -4.362290      4.121162      4.491028
  C      -3.128790      4.560297      4.833356
  C      -3.797597      6.392665      2.426341
  C     -10.552111     -2.706390      3.700032
  C      -9.025441     -2.677058      3.547851
  C      -8.475700     -1.272405      3.530520
  C      -8.271797     -0.580866      2.326340
  C      -7.771394      0.722672      2.323916
  C      -7.416496      1.345700      3.520881
  C      -7.620556      0.670081      4.730876
  C      -7.288850      1.291770      6.043240
  O      -8.027488      1.132966      7.027179
  N      -6.117736      2.025972      6.115344
  C      -5.914912      2.817408      7.194550
  C      -8.173169     -0.616522      4.727206
  H      -4.466642     -5.142042      8.488309
  H      -4.513179     -3.397104      8.817974
  H      -5.446517     -4.516064      9.839457
  H      -6.921394     -5.087638      7.885671
  H      -6.967058     -3.352314      8.228782
  H      -6.177332     -5.896571      5.746977
  H      -5.481921     -5.403770      3.412558
  H      -4.846275     -3.065874      2.767904
  H      -2.851829     -1.359454      6.169865
  H      -5.557808     -1.768984      6.802813
  H      -2.054867      7.654959     -1.306096
  H      -3.348656      6.590071     -0.699279
  H      -3.624057      8.340256     -0.814369
  H      -1.579794      6.989806      1.062141
  H      -1.862779      8.733130      0.951808
  H      -3.923945      9.743990      1.872756
  H      -5.820930      9.529393      3.464729
  H      -6.453254      7.285260      4.361536
  H      -2.779581      5.596611      4.716850
  H      -3.235814      5.505268      2.121930
  H     -11.038845     -2.178706      2.866120
  H     -10.859739     -2.210504      4.633031
  H     -10.928908     -3.740118      3.719814
  H      -8.736309     -3.195298      2.618782
  H      -8.563096     -3.233864      4.379515
  H      -8.495679     -1.079132      1.378576
  H      -7.625557      1.245522      1.375947
  H      -7.002703      2.355913      3.530854
  H      -6.715583      3.179600      7.851310
  H      -8.328796     -1.121740      5.683787
  N      -3.102433      1.560109      3.486998
  H      -2.779474      2.350738      2.924154
  H      -3.854094      1.048250      2.991105
  H      -2.327674      0.874627      3.561906
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.408507649472
  N      -2.745883      0.763258      6.553429
  Mo     -3.980390      2.132306      5.464777
  N      -4.643013      3.114254      7.275462
  C      -4.147715      4.123114      8.175087
  C      -2.976967      3.597016      9.011537
  N      -1.920512      3.037408      8.197064
  C      -1.449494      1.702871      8.464554
  C      -1.474391      0.769548      7.245427
  C      -1.078535      3.954441      7.474807
  C      -1.103358      3.815855      5.927685
  N      -2.428605      3.607982      5.392485
  H      -0.681375      1.075766      6.540862
  H      -1.219636     -0.253500      7.577486
  H      -0.408256      1.701704      8.858558
  H      -2.091707      1.268917      9.243778
  H      -0.652492      4.724950      5.489837
  H      -0.473121      2.966036      5.624002
  H      -1.402734      4.976958      7.723449
  H      -0.017812      3.866884      7.794258
  H      -4.952832      4.478180      8.843329
  H      -3.807603      4.995946      7.587165
  H      -3.352831      2.805213      9.674297
  H      -2.612714      4.421813      9.661125
  C      -5.131141     -4.301558      8.818632
  C      -6.325076     -4.149220      7.866609
  C      -5.897417     -3.869013      6.447983
  C      -5.868864     -4.883722      5.482347
  C      -5.469039     -4.617456      4.168843
  C      -5.093720     -3.328815      3.800957
  C      -5.099191     -2.302795      4.757420
  C      -4.776666     -0.909395      4.321246
  O      -4.942604     -0.561301      3.143696
  N      -4.316178     -0.027923      5.283660
  C      -3.262063     -0.353912      6.081035
  C      -5.499010     -2.580880      6.070237
  C      -2.835327      7.570227     -0.544744
  C      -2.338912      7.752545      0.896663
  C      -3.455418      7.632091      1.903594
  C      -4.207219      8.751592      2.283822
  C      -5.287891      8.623502      3.160446
  C      -5.635889      7.373661      3.669009
  C      -4.879886      6.244750      3.324321
  C      -5.305604      4.902527      3.857525
  O      -6.480636      4.545455      3.730368
  N      -4.367042      4.108487      4.478560
  C      -3.135181      4.555791      4.818918
  C      -3.798542      6.385549      2.443591
  C     -10.575005     -2.687900      3.713420
  C      -9.052605     -2.664868      3.519309
  C      -8.492195     -1.264693      3.515618
  C      -8.306855     -0.553772      2.320531
  C      -7.805762      0.751584      2.330895
  C      -7.430402      1.353524      3.532021
  C      -7.609295      0.653847      4.732021
  C      -7.265870      1.252602      6.051650
  O      -7.981475      1.057537      7.045957
  N      -6.109615      2.008381      6.116108
  C      -5.910453      2.795527      7.196330
  C      -8.162683     -0.632185      4.715928
  H      -4.484246     -5.134726      8.506787
  H      -4.519416     -3.386962      8.827765
  H      -5.469031     -4.495324      9.846823
  H      -6.934673     -5.066010      7.887983
  H      -6.969057     -3.327970      8.219300
  H      -6.180270     -5.893868      5.760278
  H      -5.465014     -5.419896      3.428847
  H      -4.812129     -3.090256      2.775122
  H      -2.829807     -1.359369      6.175742
  H      -5.546133     -1.765921      6.795574
  H      -2.006620      7.657523     -1.262213
  H      -3.300975      6.582594     -0.675504
  H      -3.589239      8.329978     -0.796779
  H      -1.565167      6.999061      1.114276
  H      -1.860656      8.739561      0.997333
  H      -3.945325      9.733753      1.882486
  H      -5.864665      9.505428      3.445113
  H      -6.491789      7.258088      4.335378
  H      -2.790610      5.593406      4.698121
  H      -3.222387      5.503197      2.152431
  H     -11.081823     -2.141577      2.904675
  H     -10.852229     -2.208981      4.663489
  H     -10.957894     -3.719061      3.723976
  H      -8.793316     -3.164619      2.572952
  H      -8.573355     -3.243502      4.325284
  H      -8.552628     -1.034820      1.369832
  H      -7.679142      1.291946      1.390864
  H      -7.023192      2.366588      3.552248
  H      -6.710990      3.146761      7.859973
  H      -8.302914     -1.151191      5.666450
  N      -3.087435      1.553826      3.482243
  H      -2.764067      2.345133      2.921166
  H      -3.837161      1.040973      2.983573
  H      -2.312127      0.868480      3.562035
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.408570883013
  N      -2.744957      0.762359      6.553426
  Mo     -3.984188      2.128799      5.467334
  N      -4.638557      3.112266      7.280728
  C      -4.140377      4.120481      8.179217
  C      -2.965173      3.596044      9.010439
  N      -1.911261      3.037130      8.192260
  C      -1.438652      1.702798      8.457356
  C      -1.469784      0.768569      7.238936
  C      -1.074166      3.954213      7.465074
  C      -1.102576      3.811624      5.918283
  N      -2.428696      3.601306      5.386582
  H      -0.680590      1.073540      6.529839
  H      -1.213557     -0.254236      7.570541
  H      -0.395547      1.701889      8.846481
  H      -2.076717      1.268495      9.239876
  H      -0.653632      4.720862      5.478637
  H      -0.471534      2.962530      5.614862
  H      -1.401002      4.976447      7.710937
  H      -0.011953      3.870993      7.781283
  H      -4.943312      4.474813      8.850426
  H      -3.803639      4.993812      7.590025
  H      -3.335863      2.804333      9.676337
  H      -2.598942      4.422134      9.657031
  C      -5.142352     -4.305652      8.839199
  C      -6.328975     -4.164006      7.876538
  C      -5.891662     -3.881398      6.461496
  C      -5.839640     -4.898758      5.499634
  C      -5.430059     -4.631229      4.189355
  C      -5.069158     -3.338711      3.820948
  C      -5.098361     -2.309744      4.773691
  C      -4.786845     -0.914177      4.336031
  O      -4.956438     -0.568415      3.158393
  N      -4.322402     -0.030615      5.294390
  C      -3.264245     -0.355695      6.086661
  C      -5.506850     -2.589255      6.083455
  C      -2.857774      7.570379     -0.545053
  C      -2.355351      7.746401      0.894953
  C      -3.468151      7.625919      1.905996
  C      -4.217155      8.745879      2.290379
  C      -5.294678      8.618058      3.170880
  C      -5.642247      7.368063      3.679166
  C      -4.888739      6.238673      3.330499
  C      -5.313318      4.897554      3.866660
  O      -6.488116      4.539210      3.742106
  N      -4.370854      4.102351      4.480707
  C      -3.136726      4.548636      4.814002
  C      -3.810605      6.379118      2.445845
  C     -10.589475     -2.649088      3.679967
  C      -9.064873     -2.641613      3.502305
  C      -8.490054     -1.247229      3.501123
  C      -8.288481     -0.539576      2.306691
  C      -7.775209      0.760821      2.319896
  C      -7.402829      1.360479      3.523614
  C      -7.598634      0.664167      4.722769
  C      -7.264196      1.259513      6.046886
  O      -7.994253      1.071629      7.032210
  N      -6.103668      2.007636      6.121182
  C      -5.906718      2.798116      7.199695
  C      -8.164289     -0.616441      4.703368
  H      -4.483539     -5.131159      8.531708
  H      -4.540410     -3.384822      8.856889
  H      -5.488000     -4.505808      9.863584
  H      -6.930018     -5.086301      7.893460
  H      -6.983304     -3.348385      8.223271
  H      -6.139944     -5.912162      5.777708
  H      -5.407095     -5.435998      3.452336
  H      -4.778041     -3.100197      2.797582
  H      -2.834897     -1.361989      6.184325
  H      -5.572314     -1.773114      6.806000
  H      -2.031451      7.657601     -1.265320
  H      -3.326988      6.584700     -0.677556
  H      -3.610216      8.333365     -0.791692
  H      -1.582876      6.990179      1.107363
  H      -1.873916      8.731715      0.996929
  H      -3.955456      9.728132      1.889220
  H      -5.869404      9.500271      3.458715
  H      -6.495620      7.252693      4.348807
  H      -2.791408      5.585641      4.689692
  H      -3.236281      5.496514      2.151708
  H     -11.082666     -2.100751      2.864088
  H     -10.871850     -2.164100      4.625541
  H     -10.982165     -3.676561      3.690006
  H      -8.799734     -3.147027      2.560431
  H      -8.600302     -3.221899      4.315639
  H      -8.531520     -1.019501      1.354684
  H      -7.635521      1.299065      1.380435
  H      -6.984263      2.368915      3.545655
  H      -6.707460      3.150970      7.862336
  H      -8.319311     -1.132587      5.653417
  N      -3.099871      1.546905      3.482232
  H      -2.774908      2.336218      2.919152
  H      -3.852810      1.036152      2.986672
  H      -2.326569      0.860048      3.562045
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.408607113774
  N      -2.741869      0.759236      6.550280
  Mo     -3.981484      2.124199      5.462793
  N      -4.638915      3.102907      7.277485
  C      -4.144286      4.111060      8.178156
  C      -2.967790      3.588902      9.008826
  N      -1.912207      3.033239      8.191142
  C      -1.437515      1.699757      8.455338
  C      -1.466892      0.766515      7.236101
  C      -1.075832      3.952140      7.465866
  C      -1.099379      3.807606      5.919340
  N      -2.423787      3.595483      5.383500
  H      -0.677673      1.073275      6.527763
  H      -1.210080     -0.256340      7.566862
  H      -0.394312      1.700820      8.844067
  H      -2.074689      1.264027      9.237824
  H      -0.650609      4.717425      5.480653
  H      -0.466192      2.959266      5.618318
  H      -1.406891      4.973510      7.709449
  H      -0.014058      3.872773      7.784854
  H      -4.948267      4.460848      8.850452
  H      -3.810819      4.987228      7.591204
  H      -3.336071      2.795787      9.674490
  H      -2.604201      4.415844      9.655812
  C      -5.146379     -4.292781      8.861030
  C      -6.329595     -4.150347      7.894079
  C      -5.886404     -3.877499      6.478705
  C      -5.819815     -4.903551      5.526621
  C      -5.402596     -4.645235      4.216846
  C      -5.048873     -3.353303      3.838333
  C      -5.093463     -2.315544      4.781104
  C      -4.784390     -0.921644      4.336506
  O      -4.954450     -0.580294      3.157728
  N      -4.319233     -0.035102      5.292132
  C      -3.260949     -0.359490      6.084167
  C      -5.508568     -2.585980      6.091000
  C      -2.884570      7.589461     -0.552963
  C      -2.365523      7.750258      0.882966
  C      -3.468668      7.630162      1.904545
  C      -4.208798      8.751949      2.300920
  C      -5.278877      8.625104      3.190558
  C      -5.627593      7.374317      3.696323
  C      -4.881806      6.243051      3.336914
  C      -5.308628      4.901721      3.871922
  O      -6.485500      4.548795      3.750836
  N      -4.366200      4.100302      4.479241
  C      -3.131708      4.544271      4.813002
  C      -3.811730      6.382438      2.442218
  C     -10.606166     -2.635170      3.659270
  C      -9.082125     -2.637200      3.477642
  C      -8.498963     -1.246165      3.483058
  C      -8.297756     -0.532667      2.291823
  C      -7.776411      0.764239      2.310770
  C      -7.395397      1.354331      3.516574
  C      -7.593788      0.653634      4.712957
  C      -7.256079      1.243279      6.038486
  O      -7.982091      1.048149      7.025611
  N      -6.099936      1.998397      6.112056
  C      -5.906525      2.788340      7.192080
  C      -8.167384     -0.623409      4.688181
  H      -4.489966     -5.122297      8.559004
  H      -4.540662     -3.374568      8.876334
  H      -5.495812     -4.487130      9.885370
  H      -6.935243     -5.069541      7.914448
  H      -6.980914     -3.329700      8.234642
  H      -6.113737     -5.916833      5.812358
  H      -5.367039     -5.457050      3.487976
  H      -4.749557     -3.123218      2.815345
  H      -2.831871     -1.365796      6.183427
  H      -5.582979     -1.763586      6.805768
  H      -2.065236      7.675988     -1.281264
  H      -3.362817      6.608437     -0.688206
  H      -3.633592      8.360194     -0.785660
  H      -1.596486      6.986654      1.081155
  H      -1.875625      8.731242      0.987342
  H      -3.946418      9.734844      1.901504
  H      -5.847009      9.508684      3.487465
  H      -6.475538      7.259621      4.372985
  H      -2.786404      5.581620      4.692489
  H      -3.244686      5.498389      2.138222
  H     -11.096814     -2.076940      2.848507
  H     -10.882703     -2.154792      4.609095
  H     -11.006567     -3.659737      3.662819
  H      -8.823179     -3.138582      2.531602
  H      -8.618589     -3.225177      4.286134
  H      -8.546544     -1.005861      1.337745
  H      -7.636806      1.307262      1.373799
  H      -6.970971      2.360239      3.543218
  H      -6.709099      3.137821      7.853942
  H      -8.324290     -1.144016      5.635732
  N      -3.099124      1.540205      3.477357
  H      -2.769188      2.327606      2.914412
  H      -3.853032      1.032038      2.980770
  H      -2.328934      0.850584      3.558961
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.408643904531
  N      -2.733780      0.754676      6.547386
  Mo     -3.976993      2.116833      5.460633
  N      -4.633705      3.092187      7.277542
  C      -4.140776      4.100286      8.179253
  C      -2.960655      3.581283      9.006602
  N      -1.904683      3.029479      8.187087
  C      -1.425819      1.697295      8.449312
  C      -1.456833      0.763799      7.230074
  C      -1.072471      3.950858      7.460547
  C      -1.093815      3.802887      5.914445
  N      -2.417251      3.587354      5.377633
  H      -0.669592      1.071408      6.519969
  H      -1.198409     -0.258558      7.560563
  H      -0.381278      1.701474      8.834394
  H      -2.059012      1.259960      9.234151
  H      -0.646695      4.713391      5.475362
  H      -0.458221      2.955773      5.615254
  H      -1.409489      4.970948      7.701171
  H      -0.010270      3.878197      7.780092
  H      -4.944485      4.444941      8.854563
  H      -3.812824      4.979553      7.593795
  H      -3.324323      2.786762      9.673136
  H      -2.598725      4.409493      9.652947
  C      -5.158910     -4.286609      8.887504
  C      -6.338559     -4.133268      7.917870
  C      -5.889346     -3.871675      6.502013
  C      -5.814913     -4.906022      5.559377
  C      -5.393190     -4.657837      4.249017
  C      -5.041288     -3.368165      3.860248
  C      -5.090894     -2.322849      4.794202
  C      -4.780696     -0.931688      4.342044
  O      -4.955427     -0.593835      3.163152
  N      -4.313324     -0.042174      5.294233
  C      -3.253174     -0.365071      6.084056
  C      -5.512177     -2.582737      6.104628
  C      -2.913082      7.603602     -0.554249
  C      -2.383274      7.753740      0.878915
  C      -3.479637      7.630807      1.907420
  C      -4.217642      8.751535      2.310864
  C      -5.282119      8.622335      3.206854
  C      -5.627100      7.370231      3.712059
  C      -4.883140      6.239917      3.345566
  C      -5.307744      4.897150      3.879148
  O      -6.485926      4.546532      3.764860
  N      -4.362257      4.092262      4.477978
  C      -3.127251      4.536218      4.810096
  C      -3.818798      6.381712      2.444469
  C     -10.606257     -2.621639      3.624937
  C      -9.082112     -2.626598      3.444673
  C      -8.496348     -1.236687      3.459517
  C      -8.294637     -0.516511      2.272427
  C      -7.766054      0.776566      2.298498
  C      -7.385674      1.359602      3.507646
  C      -7.588703      0.654714      4.700743
  C      -7.253898      1.242804      6.027732
  O      -7.985159      1.050335      7.011536
  N      -6.095488      1.993474      6.106620
  C      -5.901645      2.780074      7.189223
  C      -8.164344     -0.621405      4.668893
  H      -4.510941     -5.123873      8.588508
  H      -4.543395     -3.375177      8.901740
  H      -5.512327     -4.474933      9.911659
  H      -6.955911     -5.044594      7.941242
  H      -6.979973     -3.303098      8.253987
  H      -6.107295     -5.917651      5.852656
  H      -5.352508     -5.475885      3.527414
  H      -4.739168     -3.146503      2.836156
  H      -2.824214     -1.371219      6.185151
  H      -5.590851     -1.754144      6.811690
  H      -2.098631      7.692050     -1.287802
  H      -3.395445      6.624953     -0.692242
  H      -3.661200      8.378201     -0.776863
  H      -1.615249      6.986510      1.066778
  H      -1.889473      8.732551      0.985719
  H      -3.958115      9.735411      1.911918
  H      -5.848874      9.505024      3.509077
  H      -6.471144      7.253447      4.393252
  H      -2.783068      5.574074      4.690791
  H      -3.253435      5.498579      2.134700
  H     -11.093667     -2.055522      2.817650
  H     -10.882448     -2.147192      4.577938
  H     -11.010075     -3.644877      3.620381
  H      -8.823929     -3.122363      2.495381
  H      -8.620034     -3.220480      4.249641
  H      -8.547218     -0.982550      1.315829
  H      -7.624185      1.324344      1.364503
  H      -6.958961      2.364241      3.540320
  H      -6.704661      3.129222      7.850688
  H      -8.322800     -1.147748      5.613122
  N      -3.098745      1.530458      3.473553
  H      -2.765056      2.315659      2.909705
  H      -3.853851      1.024560      2.977315
  H      -2.331041      0.838339      3.556375
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.408670038045
  N      -2.722504      0.752887      6.540872
  Mo     -3.971879      2.110793      5.454770
  N      -4.630324      3.080066      7.274402
  C      -4.140364      4.089076      8.176956
  C      -2.956094      3.574805      9.001614
  N      -1.897898      3.028616      8.180991
  C      -1.412971      1.697975      8.440612
  C      -1.444157      0.764559      7.220878
  C      -1.071130      3.954079      7.453496
  C      -1.088970      3.802276      5.907826
  N      -2.411094      3.582164      5.369673
  H      -0.658760      1.073978      6.509705
  H      -1.183470     -0.257463      7.550682
  H      -0.367177      1.706408      8.822188
  H      -2.041748      1.257862      9.227447
  H      -0.643773      4.713331      5.467803
  H      -0.450392      2.956599      5.611186
  H      -1.416177      4.972254      7.690959
  H      -0.008688      3.890224      7.774506
  H      -4.944226      4.427631      8.855295
  H      -3.819184      4.971775      7.592922
  H      -3.314901      2.777996      9.667989
  H      -2.597839      4.404337      9.648436
  C      -5.165016     -4.285814      8.910367
  C      -6.344090     -4.112166      7.943533
  C      -5.892839     -3.862491      6.526346
  C      -5.821462     -4.903665      5.591032
  C      -5.399561     -4.665951      4.278943
  C      -5.043489     -3.380207      3.880955
  C      -5.088265     -2.329003      4.807922
  C      -4.776278     -0.941391      4.347240
  O      -4.952514     -0.609344      3.167265
  N      -4.305603     -0.048075      5.295086
  C      -3.242498     -0.368310      6.081734
  C      -5.510490     -2.577982      6.120271
  C      -2.924835      7.617025     -0.546541
  C      -2.392142      7.759878      0.886338
  C      -3.486906      7.633558      1.916123
  C      -4.227039      8.752287      2.321176
  C      -5.289794      8.620108      3.218809
  C      -5.631120      7.366911      3.723755
  C      -4.885611      6.238511      3.354706
  C      -5.307625      4.893695      3.885105
  O      -6.486641      4.544488      3.776692
  N      -4.358937      4.085977      4.474866
  C      -3.124108      4.531083      4.806209
  C      -3.822484      6.383419      2.452734
  C     -10.607193     -2.615001      3.601517
  C      -9.083503     -2.621813      3.416626
  C      -8.495327     -1.232984      3.437205
  C      -8.295000     -0.507788      2.253323
  C      -7.760309      0.782348      2.284097
  C      -7.380002      1.360319      3.495332
  C      -7.584532      0.651605      4.685839
  C      -7.251755      1.238218      6.013873
  O      -7.986375      1.046466      6.995258
  N      -6.091639      1.985439      6.097935
  C      -5.898530      2.768137      7.183421
  C      -8.160520     -0.624066      4.648946
  H      -4.532953     -5.134816      8.610633
  H      -4.533352     -3.385353      8.921363
  H      -5.518941     -4.466470      9.935637
  H      -6.979449     -5.011019      7.970696
  H      -6.968187     -3.268763      8.278919
  H      -6.117317     -5.912170      5.891178
  H      -5.362396     -5.488907      3.562801
  H      -4.743565     -3.166301      2.854535
  H      -2.813015     -1.374070      6.184867
  H      -5.586538     -1.743687      6.820755
  H      -2.111690      7.707987     -1.281266
  H      -3.408381      6.639492     -0.688012
  H      -3.672608      8.393328     -0.764228
  H      -1.624824      6.990763      1.069015
  H      -1.896855      8.737508      0.996657
  H      -3.970335      9.736995      1.922569
  H      -5.858080      9.501281      3.522458
  H      -6.474197      7.247598      4.405715
  H      -2.782253      5.569981      4.688861
  H      -3.255134      5.501932      2.142067
  H     -11.094956     -2.042259      2.799105
  H     -10.879868     -2.145909      4.558123
  H     -11.013775     -3.637119      3.591383
  H      -8.829513     -3.112508      2.463731
  H      -8.619168     -3.220833      4.216461
  H      -8.553379     -0.967629      1.295493
  H      -7.618715      1.334055      1.352512
  H      -6.953164      2.364693      3.532654
  H      -6.702967      3.116672      7.843755
  H      -8.319082     -1.155122      5.590348
  N      -3.098089      1.522358      3.465477
  H      -2.765736      2.306343      2.899156
  H      -3.852824      1.014376      2.971259
  H      -2.329124      0.830854      3.548687
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.408684809113
  N      -2.715627      0.752134      6.539463
  Mo     -3.968569      2.109089      5.454212
  N      -4.627868      3.076006      7.274484
  C      -4.138236      4.084331      8.177973
  C      -2.953133      3.570434      9.001728
  N      -1.893414      3.027248      8.181215
  C      -1.406091      1.697168      8.439207
  C      -1.436982      0.764260      7.218846
  C      -1.069210      3.954915      7.453596
  C      -1.086472      3.802891      5.908018
  N      -2.408335      3.581672      5.369882
  H      -0.651946      1.074536      6.507709
  H      -1.175654     -0.257750      7.548235
  H      -0.359942      1.707222      8.819739
  H      -2.033303      1.255580      9.226462
  H      -0.641649      4.714161      5.468021
  H      -0.447280      2.957637      5.611556
  H      -1.417075      4.972162      7.691039
  H      -0.006572      3.894099      7.774611
  H      -4.941906      4.420597      8.857760
  H      -3.819215      4.968553      7.595123
  H      -3.311299      2.771859      9.666312
  H      -2.596721      4.399350      9.650448
  C      -5.168780     -4.284938      8.915685
  C      -6.349110     -4.100811      7.952286
  C      -5.899320     -3.855578      6.533908
  C      -5.836056     -4.898327      5.599741
  C      -5.415362     -4.664839      4.286550
  C      -5.052326     -3.381736      3.886215
  C      -5.088755     -2.329382      4.811998
  C      -4.771545     -0.943765      4.349150
  O      -4.947259     -0.612739      3.168966
  N      -4.300273     -0.049950      5.296534
  C      -3.235795     -0.369256      6.081282
  C      -5.510093     -2.573993      6.125518
  C      -2.933351      7.611841     -0.545211
  C      -2.399550      7.756997      0.887051
  C      -3.493363      7.631295      1.917951
  C      -4.234922      8.749753      2.321142
  C      -5.296641      8.617888      3.220094
  C      -5.635675      7.365290      3.728080
  C      -4.888857      6.237260      3.360716
  C      -5.308706      4.892335      3.892522
  O      -6.488084      4.543056      3.788296
  N      -4.357278      4.083632      4.476522
  C      -3.122869      4.530450      4.808441
  C      -3.826625      6.381857      2.457575
  C     -10.597438     -2.617770      3.594225
  C      -9.074620     -2.619526      3.402056
  C      -8.489620     -1.229236      3.426009
  C      -8.292132     -0.499979      2.244307
  C      -7.757696      0.789975      2.278318
  C      -7.378258      1.365311      3.490857
  C      -7.581415      0.653182      4.679577
  C      -7.250288      1.238880      6.008450
  O      -7.988473      1.049194      6.987543
  N      -6.088510      1.982863      6.096051
  C      -5.896147      2.764370      7.182488
  C      -8.154561     -0.623565      4.639457
  H      -4.545281     -5.139602      8.614204
  H      -4.529186     -3.390015      8.924103
  H      -5.521066     -4.461987      9.942121
  H      -6.992952     -4.993548      7.981452
  H      -6.964368     -3.251510      8.289042
  H      -6.137299     -5.904651      5.901742
  H      -5.384659     -5.488814      3.571274
  H      -4.754293     -3.170876      2.858610
  H      -2.805833     -1.374853      6.184355
  H      -5.579661     -1.738029      6.824658
  H      -2.120942      7.702804     -1.280769
  H      -3.415871      6.633555     -0.684962
  H      -3.682225      8.386981     -0.763253
  H      -1.631658      6.988525      1.070001
  H      -1.904703      8.735040      0.995609
  H      -3.980191      9.733989      1.920093
  H      -5.865944      9.498893      3.522352
  H      -6.478048      7.246194      4.410955
  H      -2.783159      5.570238      4.692820
  H      -3.258130      5.500575      2.148418
  H     -11.090159     -2.042579      2.796548
  H     -10.867101     -2.153645      4.554128
  H     -11.001624     -3.640835      3.581177
  H      -8.823955     -3.105315      2.445778
  H      -8.604343     -3.220792      4.196847
  H      -8.552958     -0.956256      1.285496
  H      -7.617985      1.344635      1.348205
  H      -6.953131      2.370195      3.531619
  H      -6.701412      3.113445      7.841608
  H      -8.311425     -1.158158      5.579135
  N      -3.094577      1.520502      3.464465
  H      -2.763530      2.304733      2.897683
  H      -3.849393      1.012187      2.970808
  H      -2.324870      0.829710      3.546305
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.408703728567
  N      -2.704589      0.752323      6.536409
  Mo     -3.963840      2.107086      5.451911
  N      -4.624791      3.071450      7.272500
  C      -4.135595      4.078982      8.177055
  C      -2.949695      3.565721      9.000035
  N      -1.887476      3.027133      8.179905
  C      -1.396094      1.698189      8.436200
  C      -1.425952      0.765727      7.215262
  C      -1.067010      3.958004      7.452011
  C      -1.083907      3.805585      5.906573
  N      -2.405514      3.582282      5.368589
  H      -0.641322      1.077301      6.504269
  H      -1.163214     -0.256104      7.544314
  H      -0.349520      1.711017      8.815374
  H      -2.021034      1.254428      9.224038
  H      -0.640024      4.716986      5.465959
  H      -0.443745      2.960930      5.610632
  H      -1.418583      4.973914      7.689652
  H      -0.004165      3.901214      7.773032
  H      -4.939046      4.412806      8.858395
  H      -3.818875      4.964794      7.595411
  H      -3.307453      2.764355      9.661463
  H      -2.596357      4.393477      9.652008
  C      -5.175361     -4.283985      8.924254
  C      -6.355544     -4.092619      7.962007
  C      -5.905088     -3.850973      6.543358
  C      -5.847614     -4.895190      5.610487
  C      -5.425719     -4.665793      4.297090
  C      -5.056175     -3.385130      3.895154
  C      -5.087270     -2.331460      4.819435
  C      -4.765625     -0.947896      4.353554
  O      -4.938376     -0.619973      3.172141
  N      -4.292284     -0.052663      5.299032
  C      -3.225365     -0.369747      6.080695
  C      -5.509332     -2.572021      6.133501
  C      -2.940238      7.605739     -0.540805
  C      -2.407756      7.755164      0.891546
  C      -3.501943      7.629423      1.922042
  C      -4.246710      8.746949      2.321822
  C      -5.308435      8.614703      3.220731
  C      -5.644542      7.362670      3.731951
  C      -4.894821      6.235689      3.367760
  C      -5.311359      4.890377      3.900983
  O      -6.491472      4.541391      3.803977
  N      -4.356222      4.081013      4.477632
  C      -3.122580      4.530682      4.810019
  C      -3.832315      6.380675      2.464855
  C     -10.596469     -2.610730      3.587131
  C      -9.074991     -2.613292      3.384998
  C      -8.487090     -1.224137      3.411752
  C      -8.287299     -0.492123      2.232417
  C      -7.747966      0.795721      2.270130
  C      -7.368815      1.367178      3.484384
  C      -7.575988      0.652669      4.671083
  C      -7.245615      1.234959      6.001668
  O      -7.985880      1.044035      6.979012
  N      -6.083103      1.977074      6.093354
  C      -5.892860      2.757799      7.180677
  C      -8.151452     -0.622626      4.627077
  H      -4.557946     -5.143033      8.622812
  H      -4.529956     -3.393110      8.930517
  H      -5.527419     -4.457390      9.951342
  H      -7.005542     -4.980844      7.991947
  H      -6.964770     -3.238990      8.298705
  H      -6.154347     -5.899431      5.913804
  H      -5.399381     -5.490747      3.582790
  H      -4.757430     -3.177264      2.867196
  H      -2.794442     -1.374997      6.184022
  H      -5.574641     -1.734414      6.831028
  H      -2.127614      7.697367     -1.276038
  H      -3.419980      6.625841     -0.678696
  H      -3.691109      8.378327     -0.760970
  H      -1.638586      6.988500      1.076601
  H      -1.914839      8.734343      0.998356
  H      -3.994549      9.730772      1.918199
  H      -5.880045      9.495072      3.520416
  H      -6.486869      7.243338      4.414814
  H      -2.786492      5.571906      4.696989
  H      -3.261405      5.500052      2.158463
  H     -11.093562     -2.031282      2.795240
  H     -10.859662     -2.150845      4.550799
  H     -11.002076     -3.633171      3.571715
  H      -8.831202     -3.094917      2.424875
  H      -8.600054     -3.219031      4.173704
  H      -8.550815     -0.944020      1.272356
  H      -7.606398      1.352365      1.341521
  H      -6.941035      2.370741      3.529276
  H      -6.699385      3.106748      7.838282
  H      -8.310710     -1.159619      5.564923
  N      -3.090615      1.517523      3.461622
  H      -2.764522      2.302420      2.892888
  H      -3.845188      1.006266      2.970497
  H      -2.318123      0.829298      3.540712
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.408721217409
  N      -2.697619      0.752158      6.532196
  Mo     -3.961573      2.107420      5.449145
  N      -4.623520      3.069760      7.269626
  C      -4.133103      4.074000      8.177035
  C      -2.948542      3.557326      8.999650
  N      -1.884041      3.023150      8.179871
  C      -1.390043      1.694788      8.433526
  C      -1.419282      0.764327      7.210947
  C      -1.065681      3.956987      7.453440
  C      -1.082821      3.806912      5.907887
  N      -2.404419      3.583951      5.369713
  H      -0.634433      1.077028      6.500607
  H      -1.156231     -0.257989      7.538451
  H      -0.343265      1.708864      8.812022
  H      -2.013570      1.248506      9.221060
  H      -0.639034      4.718726      5.468094
  H      -0.442576      2.962615      5.611060
  H      -1.418781      4.971859      7.693218
  H      -0.002761      3.901302      7.774314
  H      -4.936229      4.407150      8.859102
  H      -3.815222      4.960916      7.597717
  H      -3.308156      2.752296      9.655635
  H      -2.597420      4.381795      9.657070
  C      -5.180474     -4.276627      8.927995
  C      -6.361574     -4.083928      7.966978
  C      -5.912222     -3.844958      6.547523
  C      -5.862012     -4.889828      5.614921
  C      -5.440199     -4.663358      4.300895
  C      -5.064725     -3.384721      3.897992
  C      -5.090317     -2.330062      4.821691
  C      -4.763951     -0.948015      4.354452
  O      -4.933946     -0.621229      3.172318
  N      -4.289260     -0.052835      5.299382
  C      -3.220365     -0.369445      6.077737
  C      -5.510868     -2.568224      6.136614
  C      -2.943796      7.600065     -0.537355
  C      -2.412217      7.754389      0.894794
  C      -3.506443      7.629432      1.925352
  C      -4.252366      8.746909      2.323238
  C      -5.314214      8.615047      3.222040
  C      -5.649416      7.363529      3.735136
  C      -4.898432      6.236697      3.373241
  C      -5.313255      4.891772      3.908596
  O      -6.493887      4.542850      3.816042
  N      -4.355461      4.081782      4.480172
  C      -3.122358      4.532992      4.813461
  C      -3.835845      6.381247      2.470146
  C     -10.586269     -2.616065      3.592949
  C      -9.066558     -2.614883      3.379336
  C      -8.480338     -1.224794      3.403899
  C      -8.281353     -0.493269      2.224184
  C      -7.743877      0.795527      2.261071
  C      -7.365190      1.368352      3.474818
  C      -7.571902      0.654432      4.661985
  C      -7.244875      1.238350      5.993060
  O      -7.990524      1.051615      6.967096
  N      -6.080375      1.976536      6.088609
  C      -5.891524      2.756792      7.176752
  C      -8.145466     -0.621708      4.618942
  H      -4.565940     -5.138057      8.627490
  H      -4.532543     -3.387541      8.931294
  H      -5.531479     -4.446661      9.956034
  H      -7.013246     -4.970747      7.998386
  H      -6.968811     -3.228743      8.303462
  H      -6.173975     -5.892211      5.919139
  H      -5.418845     -5.488777      3.586925
  H      -4.765153     -3.179290      2.869779
  H      -2.789543     -1.374959      6.179911
  H      -5.571241     -1.729933      6.833829
  H      -2.131115      7.691784     -1.272487
  H      -3.421159      6.618654     -0.672874
  H      -3.696460      8.370276     -0.759760
  H      -1.641822      6.989516      1.082330
  H      -1.921021      8.734710      0.999225
  H      -4.001192      9.730380      1.918045
  H      -5.886682      9.495424      3.520174
  H      -6.491667      7.244656      4.418176
  H      -2.788814      5.575355      4.703885
  H      -3.264406      5.500512      2.164971
  H     -11.091206     -2.037426      2.805458
  H     -10.843392     -2.157906      4.559089
  H     -10.989212     -3.639590      3.579557
  H      -8.828692     -3.094838      2.416823
  H      -8.584655     -3.221045      4.163622
  H      -8.544481     -0.945838      1.264281
  H      -7.603188      1.351497      1.331856
  H      -6.938989      2.372558      3.519905
  H      -6.698790      3.106226      7.833047
  H      -8.304415     -1.158095      5.557260
  N      -3.088246      1.518206      3.458855
  H      -2.767424      2.304672      2.889220
  H      -3.842986      1.004840      2.970051
  H      -2.313219      0.833107      3.534207
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.408741109488
  N      -2.688207      0.752227      6.529956
  Mo     -3.956566      2.106813      5.447123
  N      -4.620516      3.069037      7.266282
  C      -4.130006      4.070968      8.176005
  C      -2.947136      3.551839      8.999252
  N      -1.880657      3.021756      8.179616
  C      -1.382797      1.694714      8.432421
  C      -1.410488      0.765116      7.209118
  C      -1.064112      3.958568      7.454883
  C      -1.081703      3.810880      5.909237
  N      -2.403111      3.586574      5.370781
  H      -0.625452      1.079074      6.499386
  H      -1.145979     -0.257091      7.535970
  H      -0.335873      1.711283      8.810320
  H      -2.004666      1.246154      9.220006
  H      -0.639497      4.723555      5.469761
  H      -0.440410      2.967645      5.611637
  H      -1.418432      4.972439      7.697048
  H      -0.001223      3.903542      7.775725
  H      -4.933418      4.404358      8.857585
  H      -3.810085      4.958184      7.598218
  H      -3.308404      2.743537      9.650296
  H      -2.598431      4.373556      9.661479
  C      -5.189126     -4.272241      8.930813
  C      -6.369209     -4.080419      7.968357
  C      -5.918619     -3.842262      6.549131
  C      -5.874543     -4.886739      5.615862
  C      -5.451607     -4.661835      4.301906
  C      -5.069380     -3.385040      3.899936
  C      -5.089479     -2.330470      4.824143
  C      -4.756885     -0.950328      4.355746
  O      -4.923892     -0.624599      3.172796
  N      -4.281335     -0.054794      5.299992
  C      -3.211636     -0.369589      6.076937
  C      -5.510755     -2.567249      6.138987
  C      -2.945434      7.595754     -0.534279
  C      -2.417993      7.757864      0.898505
  C      -3.513770      7.630572      1.927115
  C      -4.264535      8.745933      2.321840
  C      -5.327943      8.611526      3.218370
  C      -5.659783      7.359599      3.732561
  C      -4.903756      6.234964      3.374438
  C      -5.314982      4.889763      3.911671
  O      -6.495221      4.538628      3.821801
  N      -4.354554      4.081505      4.481462
  C      -3.122698      4.535392      4.816281
  C      -3.839886      6.382042      2.473086
  C     -10.588606     -2.607489      3.598449
  C      -9.070637     -2.611756      3.373501
  C      -8.478072     -1.224492      3.398146
  C      -8.271781     -0.494351      2.218885
  C      -7.728725      0.792196      2.256966
  C      -7.351591      1.363856      3.471654
  C      -7.565339      0.651089      4.658368
  C      -7.238427      1.232913      5.990357
  O      -7.983687      1.044275      6.964399
  N      -6.074914      1.972317      6.086362
  C      -5.887918      2.753896      7.173986
  C      -8.144533     -0.622257      4.614043
  H      -4.574915     -5.134707      8.632559
  H      -4.540446     -3.383681      8.933235
  H      -5.541281     -4.439959      9.958852
  H      -7.020277     -4.967738      7.999245
  H      -6.977292     -3.225416      8.303845
  H      -6.192460     -5.887433      5.919556
  H      -5.434933     -5.486861      3.587387
  H      -4.768199     -3.180716      2.872031
  H      -2.779493     -1.374730      6.178263
  H      -5.566771     -1.729197      6.836911
  H      -2.131629      7.689581     -1.267881
  H      -3.417022      6.611236     -0.667500
  H      -3.701919      8.360965     -0.760962
  H      -1.643958      6.997791      1.090573
  H      -1.932331      8.741154      1.000827
  H      -4.016123      9.729734      1.915750
  H      -5.904307      9.490252      3.513835
  H      -6.503074      7.238754      4.413941
  H      -2.792434      5.579078      4.710086
  H      -3.265221      5.502769      2.169926
  H     -11.098042     -2.025488      2.816325
  H     -10.836833     -2.151038      4.567723
  H     -10.994897     -3.629721      3.585718
  H      -8.841596     -3.089926      2.407914
  H      -8.586177     -3.222633      4.152625
  H      -8.533270     -0.946124      1.258126
  H      -7.582560      1.346818      1.327755
  H      -6.921681      2.366401      3.518278
  H      -6.695729      3.102358      7.829967
  H      -8.308310     -1.157297      5.552307
  N      -3.081477      1.517971      3.457905
  H      -2.765756      2.305927      2.887504
  H      -3.835374      1.001552      2.970659
  H      -2.303979      0.836359      3.530647
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.408768358094
  N      -2.681230      0.749963      6.521392
  Mo     -3.954476      2.104704      5.440115
  N      -4.618271      3.065841      7.259288
  C      -4.126374      4.063730      8.172569
  C      -2.944968      3.540062      8.994762
  N      -1.877347      3.015201      8.173321
  C      -1.374744      1.689637      8.423593
  C      -1.402828      0.762230      7.198591
  C      -1.062840      3.955497      7.450738
  C      -1.081132      3.810490      5.904941
  N      -2.402579      3.585570      5.366360
  H      -0.618808      1.077877      6.488342
  H      -1.136416     -0.260294      7.522911
  H      -0.327123      1.708870      8.799277
  H      -1.993424      1.237666      9.211789
  H      -0.640807      4.724422      5.466259
  H      -0.438689      2.968623      5.606005
  H      -1.418671      4.968203      7.695362
  H       0.000120      3.901260      7.771319
  H      -4.929549      4.397427      8.854166
  H      -3.803439      4.951523      7.597293
  H      -3.307066      2.727302      9.639782
  H      -2.597985      4.357813      9.662867
  C      -5.203727     -4.252466      8.945864
  C      -6.380093     -4.070246      7.977043
  C      -5.925128     -3.838058      6.558078
  C      -5.879935     -4.886189      5.629063
  C      -5.453373     -4.666759      4.315125
  C      -5.069673     -3.391826      3.908947
  C      -5.092035     -2.333016      4.828851
  C      -4.757026     -0.955025      4.356270
  O      -4.920674     -0.632735      3.171816
  N      -4.279649     -0.058056      5.298233
  C      -3.208039     -0.371680      6.071917
  C      -5.515429     -2.564903      6.143708
  C      -2.944817      7.606595     -0.525139
  C      -2.420803      7.770490      0.908612
  C      -3.517828      7.637951      1.935212
  C      -4.271513      8.750621      2.332019
  C      -5.336287      8.611350      3.226110
  C      -5.666325      7.357213      3.735961
  C      -4.907149      6.235096      3.376280
  C      -5.316576      4.888706      3.911666
  O      -6.496662      4.536670      3.823355
  N      -4.354522      4.081007      4.480010
  C      -3.123009      4.535512      4.814631
  C      -3.842224      6.387116      2.476942
  C     -10.584708     -2.606906      3.606208
  C      -9.069151     -2.613832      3.366503
  C      -8.473166     -1.228135      3.389502
  C      -8.261868     -0.501104      2.209133
  C      -7.718428      0.785544      2.245825
  C      -7.343075      1.359215      3.460166
  C      -7.560504      0.649315      4.647912
  C      -7.237083      1.233202      5.980286
  O      -7.985472      1.046542      6.952390
  N      -6.072929      1.971194      6.077975
  C      -5.885601      2.751710      7.166714
  C      -8.141937     -0.623257      4.605018
  H      -4.585462     -5.114840      8.655725
  H      -4.557523     -3.362231      8.946734
  H      -5.560346     -4.415274      9.973205
  H      -7.026915     -4.960438      8.009700
  H      -6.993466     -3.216361      8.305737
  H      -6.199516     -5.885379      5.936080
  H      -5.435326     -5.494766      3.604098
  H      -4.764365     -3.192126      2.881343
  H      -2.776112     -1.377115      6.172435
  H      -5.573039     -1.724593      6.838823
  H      -2.130071      7.704399     -1.257147
  H      -3.411880      6.620110     -0.659802
  H      -3.704228      8.368615     -0.752791
  H      -1.643641      7.013967      1.102138
  H      -1.939890      8.755975      1.012344
  H      -4.024326      9.736164      1.929421
  H      -5.915121      9.487947      3.523060
  H      -6.510497      7.232542      4.415538
  H      -2.794435      5.580046      4.712213
  H      -3.265627      5.509806      2.171783
  H     -11.101935     -2.023156      2.830646
  H     -10.822372     -2.152271      4.578942
  H     -10.992055     -3.628730      3.595910
  H      -8.850117     -3.090095      2.397648
  H      -8.579783     -3.228390      4.139624
  H      -8.519423     -0.955437      1.248449
  H      -7.568955      1.337606      1.315555
  H      -6.913264      2.361861      3.505627
  H      -6.692922      3.099211      7.823656
  H      -8.308941     -1.155103      5.544583
  N      -3.082080      1.515202      3.450827
  H      -2.775507      2.304676      2.877553
  H      -3.834703      0.992286      2.968475
  H      -2.299279      0.840347      3.521231
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.408809739271
  N      -2.672271      0.747197      6.512420
  Mo     -3.950110      2.100933      5.432251
  N      -4.615105      3.060166      7.251732
  C      -4.123795      4.054667      8.168983
  C      -2.943221      3.527664      8.990105
  N      -1.874920      3.008883      8.165506
  C      -1.364989      1.685723      8.413622
  C      -1.392720      0.760550      7.186830
  C      -1.062841      3.953894      7.446249
  C      -1.080668      3.812118      5.900250
  N      -2.401573      3.584496      5.360894
  H      -0.610597      1.079095      6.475683
  H      -1.122850     -0.262102      7.508043
  H      -0.316549      1.709628      8.786635
  H      -1.979332      1.229265      9.202691
  H      -0.644148      4.728595      5.463089
  H      -0.435145      2.973240      5.599609
  H      -1.421683      4.964923      7.693374
  H       0.000023      3.901518      7.767292
  H      -4.927687      4.387711      8.849914
  H      -3.798168      4.943388      7.596551
  H      -3.304408      2.710205      9.629616
  H      -2.598155      4.341975      9.663497
  C      -5.223013     -4.231034      8.962749
  C      -6.393468     -4.057546      7.985377
  C      -5.931662     -3.833601      6.567267
  C      -5.884822     -4.886446      5.643839
  C      -5.453826     -4.674042      4.330017
  C      -5.067403     -3.401793      3.918543
  C      -5.090847     -2.338053      4.833122
  C      -4.751325     -0.963347      4.355204
  O      -4.912568     -0.644470      3.169491
  N      -4.273948     -0.063959      5.295102
  C      -3.200837     -0.374887      6.066614
  C      -5.518499     -2.563004      6.147606
  C      -2.942441      7.622784     -0.514038
  C      -2.424093      7.790051      0.921300
  C      -3.523271      7.648626      1.944434
  C      -4.282651      8.756502      2.343735
  C      -5.349709      8.608999      3.233766
  C      -5.675879      7.351268      3.737084
  C      -4.910653      6.233660      3.375408
  C      -5.317400      4.884982      3.907001
  O      -6.495962      4.529263      3.815021
  N      -4.354157      4.079303      4.476864
  C      -3.123526      4.535114      4.812136
  C      -3.843944      6.394075      2.479794
  C     -10.588639     -2.597701      3.619601
  C      -9.076542     -2.614392      3.358679
  C      -8.470934     -1.233254      3.380703
  C      -8.249558     -0.511255      2.199055
  C      -7.699631      0.772835      2.234255
  C      -7.327001      1.348022      3.448723
  C      -7.552770      0.642586      4.637585
  C      -7.232871      1.228652      5.969892
  O      -7.982835      1.043162      6.941011
  N      -6.069394      1.967278      6.067946
  C      -5.882165      2.746795      7.157652
  C      -8.141333     -0.626756      4.595818
  H      -4.601483     -5.094404      8.682595
  H      -4.577718     -3.340152      8.963095
  H      -5.586503     -4.387952      9.988639
  H      -7.037606     -4.949717      8.019922
  H      -7.011223     -3.203453      8.305251
  H      -6.206737     -5.883643      5.954920
  H      -5.434715     -5.505804      3.623404
  H      -4.758514     -3.207568      2.890945
  H      -2.767601     -1.379963      6.166429
  H      -5.577465     -1.719823      6.839199
  H      -2.126172      7.726810     -1.243483
  H      -3.402039      6.633069     -0.650763
  H      -3.706577      8.379500     -0.743604
  H      -1.641443      7.039800      1.117181
  H      -1.951463      8.779337      1.026999
  H      -4.038109      9.744774      1.946234
  H      -5.933328      9.481785      3.532559
  H      -6.521764      7.219858      4.413254
  H      -2.796781      5.580575      4.713993
  H      -3.263081      5.520398      2.172239
  H     -11.113710     -2.007538      2.854315
  H     -10.809197     -2.146019      4.597736
  H     -11.002361     -3.617035      3.611287
  H      -8.874423     -3.087152      2.384511
  H      -8.582553     -3.237200      4.122176
  H      -8.503835     -0.967878      1.238548
  H      -7.542774      1.321128      1.302959
  H      -6.894150      2.349421      3.492618
  H      -6.689206      3.092157      7.816020
  H      -8.314782     -1.153949      5.536863
  N      -3.079319      1.510907      3.443222
  H      -2.782634      2.301830      2.866833
  H      -3.828570      0.978913      2.965105
  H      -2.289858      0.845767      3.514217
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.408872757486
  N      -2.664856      0.742353      6.499417
  Mo     -3.947162      2.094652      5.421089
  N      -4.610912      3.051563      7.242630
  C      -4.120106      4.042854      8.163750
  C      -2.938701      3.512858      8.981736
  N      -1.871611      3.000389      8.151255
  C      -1.352813      1.680195      8.396791
  C      -1.382337      0.757216      7.168172
  C      -1.062675      3.950476      7.434950
  C      -1.079880      3.810682      5.888842
  N      -2.400357      3.579453      5.349202
  H      -0.603994      1.079186      6.454439
  H      -1.108062     -0.265487      7.485256
  H      -0.302907      1.710035      8.765018
  H      -1.960723      1.218830      9.188064
  H      -0.648018      4.730078      5.453121
  H      -0.430604      2.975433      5.586401
  H      -1.425950      4.959556      7.683361
  H       0.000243      3.901670      7.756366
  H      -4.924384      4.374053      8.844966
  H      -3.793168      4.933151      7.594493
  H      -3.296619      2.690569      9.616785
  H      -2.594309      4.323969      9.659431
  C      -5.252058     -4.200627      8.990655
  C      -6.413268     -4.039298      8.000589
  C      -5.940736     -3.828511      6.583903
  C      -5.887193     -4.889372      5.670232
  C      -5.449012     -4.687882      4.356879
  C      -5.061893     -3.419049      3.936028
  C      -5.090635     -2.347351      4.841266
  C      -4.748833     -0.976606      4.354987
  O      -4.906382     -0.664221      3.167145
  N      -4.272034     -0.072674      5.291401
  C      -3.196551     -0.380477      6.059934
  C      -5.525279     -2.561322      6.155187
  C      -2.939608      7.650956     -0.497696
  C      -2.427101      7.818955      0.939584
  C      -3.528222      7.664952      1.958861
  C      -4.292957      8.766523      2.365005
  C      -5.361795      8.607607      3.251013
  C      -5.683772      7.344499      3.743216
  C      -4.912948      6.232631      3.374612
  C      -5.317662      4.879880      3.897570
  O      -6.494343      4.520629      3.798828
  N      -4.354589      4.075813      4.470422
  C      -3.123926      4.531422      4.804748
  C      -3.844948      6.404714      2.483142
  C     -10.585256     -2.594490      3.633438
  C      -9.078323     -2.616299      3.343036
  C      -8.466271     -1.238338      3.366760
  C      -8.235025     -0.520561      2.184391
  C      -7.680224      0.761428      2.219161
  C      -7.312060      1.337989      3.434294
  C      -7.546010      0.636534      4.623906
  C      -7.231041      1.225998      5.955991
  O      -7.983518      1.042460      6.925567
  N      -6.067509      1.964367      6.055038
  C      -5.878261      2.740855      7.146831
  C      -8.140207     -0.630412      4.582138
  H      -4.625647     -5.064933      8.724515
  H      -4.608594     -3.308608      8.990954
  H      -5.625894     -4.349981     10.013982
  H      -7.054944     -4.933093      8.038763
  H      -7.036213     -3.183891      8.306579
  H      -6.209399     -5.884275      5.988259
  H      -5.425125     -5.526080      3.658074
  H      -4.748361     -3.233143      2.908247
  H      -2.763048     -1.385454      6.160785
  H      -5.589230     -1.712896      6.839848
  H      -2.121987      7.763647     -1.224352
  H      -3.390653      6.657934     -0.638827
  H      -3.709147      8.402097     -0.727490
  H      -1.637937      7.075723      1.136048
  H      -1.964161      8.812362      1.049280
  H      -4.051034      9.758848      1.976172
  H      -5.949936      9.475421      3.555270
  H      -6.531030      7.203693      4.415758
  H      -2.797296      5.577231      4.710424
  H      -3.259532      5.536046      2.170031
  H     -11.122663     -1.995178      2.884122
  H     -10.784365     -2.150831      4.619786
  H     -11.003645     -3.611917      3.624775
  H      -8.897825     -3.080385      2.360651
  H      -8.574480     -3.249721      4.091116
  H      -8.485421     -0.979375      1.223936
  H      -7.516210      1.306938      1.287485
  H      -6.877575      2.338717      3.476780
  H      -6.684226      3.084415      7.807526
  H      -8.320233     -1.153421      5.524286
  N      -3.083035      1.502404      3.430310
  H      -2.803768      2.294161      2.846486
  H      -3.825437      0.953077      2.960945
  H      -2.280776      0.854944      3.504487
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.408955291849
  N      -2.658559      0.738971      6.488182
  Mo     -3.943757      2.088713      5.411173
  N      -4.607240      3.041579      7.236068
  C      -4.119133      4.031757      8.160124
  C      -2.934852      3.502100      8.974498
  N      -1.869829      2.994974      8.137489
  C      -1.341876      1.677855      8.381080
  C      -1.372723      0.756544      7.150976
  C      -1.064344      3.950250      7.424027
  C      -1.079136      3.811334      5.877899
  N      -2.398679      3.575182      5.337584
  H      -0.598775      1.082420      6.434399
  H      -1.093924     -0.266088      7.464207
  H      -0.290675      1.714208      8.744883
  H      -1.943484      1.211877      9.174512
  H      -0.652006      4.733873      5.443998
  H      -0.425235      2.980245      5.574103
  H      -1.433915      4.957126      7.672096
  H      -0.001539      3.907059      7.746819
  H      -4.924462      4.358601      8.842122
  H      -3.794279      4.924697      7.593810
  H      -3.287462      2.676345      9.607909
  H      -2.590452      4.311939      9.653768
  C      -5.281340     -4.180045      9.013607
  C      -6.434601     -4.018981      8.014528
  C      -5.952694     -3.821972      6.599120
  C      -5.898060     -4.889972      5.693937
  C      -5.453695     -4.699844      4.380937
  C      -5.061045     -3.435608      3.951659
  C      -5.089220     -2.357252      4.848720
  C      -4.742970     -0.990859      4.354507
  O      -4.896647     -0.684927      3.164697
  N      -4.269256     -0.081471      5.288116
  C      -3.191362     -0.385288      6.054558
  C      -5.530363     -2.559508      6.162381
  C      -2.936919      7.674479     -0.482064
  C      -2.429755      7.846783      0.956613
  C      -3.532136      7.681203      1.972802
  C      -4.301351      8.776815      2.386029
  C      -5.371134      8.607218      3.269151
  C      -5.689124      7.339103      3.750762
  C      -4.913749      6.232619      3.374372
  C      -5.316876      4.875172      3.886896
  O      -6.491143      4.511873      3.777368
  N      -4.355160      4.072604      4.463928
  C      -3.124279      4.528007      4.797463
  C      -3.845040      6.415567      2.486528
  C     -10.575623     -2.596935      3.656958
  C      -9.076781     -2.619031      3.325425
  C      -8.460404     -1.243176      3.351373
  C      -8.221370     -0.528425      2.168841
  C      -7.660352      0.750738      2.203764
  C      -7.296104      1.327759      3.419750
  C      -7.537714      0.629404      4.609687
  C      -7.228188      1.222221      5.941366
  O      -7.983431      1.040711      6.909036
  N      -6.064906      1.960618      6.042450
  C      -5.874899      2.733465      7.136663
  C      -8.136661     -0.635276      4.567162
  H      -4.657605     -5.049086      8.756844
  H      -4.633105     -3.291522      9.014506
  H      -5.663738     -4.322316     10.034779
  H      -7.082080     -4.908591      8.056122
  H      -7.054298     -3.157405      8.309650
  H      -6.224221     -5.881609      6.017955
  H      -5.429636     -5.543714      3.688966
  H      -4.745019     -3.257840      2.923128
  H      -2.757260     -1.389808      6.158137
  H      -5.594735     -1.705947      6.840557
  H      -2.118492      7.795174     -1.206573
  H      -3.378213      6.677372     -0.625278
  H      -3.712783      8.418612     -0.713384
  H      -1.633289      7.111780      1.154613
  H      -1.977473      8.844901      1.067771
  H      -4.062047      9.772858      2.005179
  H      -5.962977      9.470414      3.579300
  H      -6.537228      7.189477      4.420368
  H      -2.797121      5.573921      4.706091
  H      -3.255252      5.551780      2.167925
  H     -11.130553     -1.985741      2.930404
  H     -10.746793     -2.166003      4.654158
  H     -10.997703     -3.612844      3.646476
  H      -8.925277     -3.069457      2.332052
  H      -8.555745     -3.265012      4.050671
  H      -8.471300     -0.987885      1.208661
  H      -7.490375      1.294735      1.272339
  H      -6.859612      2.327626      3.461277
  H      -6.680868      3.075626      7.798304
  H      -8.322579     -1.155194      5.509849
  N      -3.086397      1.494413      3.417325
  H      -2.829317      2.286605      2.824046
  H      -3.817419      0.921710      2.957528
  H      -2.266989      0.872550      3.498050
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409056108451
  N      -2.656183      0.736434      6.480548
  Mo     -3.941375      2.083878      5.404165
  N      -4.603283      3.033799      7.233120
  C      -4.117813      4.025039      8.157724
  C      -2.929127      3.498469      8.968128
  N      -1.867357      2.992924      8.125471
  C      -1.334160      1.677640      8.368566
  C      -1.367230      0.756224      7.138418
  C      -1.064479      3.950819      7.412387
  C      -1.076767      3.809965      5.866460
  N      -2.395708      3.570101      5.326118
  H      -0.597145      1.084127      6.418890
  H      -1.086035     -0.266158      7.449877
  H      -0.281975      1.718147      8.728990
  H      -1.931492      1.209863      9.164172
  H      -0.651842      4.733979      5.433380
  H      -0.420021      2.981215      5.562590
  H      -1.439675      4.956280      7.657584
  H      -0.001714      3.913608      7.736462
  H      -4.923634      4.346596      8.841694
  H      -3.798406      4.920848      7.592925
  H      -3.276299      2.672219      9.603847
  H      -2.582889      4.309306      9.645202
  C      -5.316297     -4.168014      9.031362
  C      -6.461968     -4.000593      8.024750
  C      -5.970246     -3.815547      6.611170
  C      -5.915638     -4.889295      5.712752
  C      -5.463279     -4.709538      4.401133
  C      -5.062367     -3.449881      3.965863
  C      -5.089636     -2.366437      4.856237
  C      -4.738719     -1.003601      4.355901
  O      -4.885570     -0.704893      3.163492
  N      -4.269566     -0.088591      5.287083
  C      -3.189935     -0.389443      6.052650
  C      -5.538731     -2.558043      6.169063
  C      -2.943225      7.688696     -0.472120
  C      -2.435854      7.867284      0.965803
  C      -3.535819      7.694092      1.983372
  C      -4.304343      8.786082      2.406632
  C      -5.371488      8.609361      3.291843
  C      -5.687356      7.337586      3.764858
  C      -4.912696      6.234244      3.377333
  C      -5.314856      4.872193      3.879186
  O      -6.487467      4.506767      3.759929
  N      -4.355290      4.069638      4.458676
  C      -3.122999      4.523679      4.789936
  C      -3.846551      6.424275      2.488463
  C     -10.548161     -2.614575      3.684142
  C      -9.060916     -2.621812      3.302504
  C      -8.449719     -1.243397      3.333496
  C      -8.208467     -0.526504      2.152936
  C      -7.645396      0.751416      2.191339
  C      -7.284567      1.326290      3.409142
  C      -7.530429      0.626771      4.597607
  C      -7.224897      1.219839      5.929921
  O      -7.982497      1.037942      6.895616
  N      -6.061925      1.958517      6.034336
  C      -5.871469      2.727606      7.130938
  C      -8.129248     -0.637850      4.551335
  H      -4.698015     -5.042551      8.780252
  H      -4.661441     -3.284508      9.034187
  H      -5.706227     -4.305206     10.050330
  H      -7.119260     -4.882863      8.067944
  H      -7.074516     -3.130985      8.311122
  H      -6.248166     -5.877487      6.040641
  H      -5.439759     -5.557907      3.714683
  H      -4.742285     -3.279446      2.937300
  H      -2.757492     -1.393990      6.162315
  H      -5.602690     -1.699639      6.840993
  H      -2.126626      7.815207     -1.197749
  H      -3.376162      6.687731     -0.613863
  H      -3.725493      8.426050     -0.703500
  H      -1.632870      7.139334      1.163553
  H      -1.991911      8.869328      1.074628
  H      -4.066549      9.784859      2.032142
  H      -5.962778      9.469898      3.610281
  H      -6.533529      7.182300      4.435645
  H      -2.794080      5.569136      4.699359
  H      -3.255992      5.563726      2.162530
  H     -11.128224     -1.992188      2.987300
  H     -10.689061     -2.203129      4.694219
  H     -10.966484     -3.631899      3.668458
  H      -8.941213     -3.052060      2.296114
  H      -8.512244     -3.278814      3.996996
  H      -8.459656     -0.983616      1.192102
  H      -7.473581      1.297946      1.261808
  H      -6.847838      2.325951      3.452617
  H      -6.677872      3.070016      7.792183
  H      -8.318143     -1.158865      5.492743
  N      -3.092516      1.487781      3.405238
  H      -2.866894      2.279561      2.798715
  H      -3.806612      0.883632      2.958724
  H      -2.249808      0.902042      3.493205
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409145806351
  N      -2.657629      0.737043      6.480925
  Mo     -3.939584      2.082948      5.403149
  N      -4.601667      3.031512      7.234500
  C      -4.118664      4.026342      8.156676
  C      -2.926087      3.505813      8.965621
  N      -1.866087      2.997133      8.122437
  C      -1.334699      1.681334      8.367357
  C      -1.368301      0.757782      7.138928
  C      -1.063688      3.953759      7.407135
  C      -1.073802      3.809050      5.861560
  N      -2.392443      3.568317      5.321310
  H      -0.598700      1.084553      6.418578
  H      -1.088453     -0.264299      7.452490
  H      -0.282654      1.721102      8.728430
  H      -1.933178      1.215853      9.163387
  H      -0.647119      4.731979      5.427827
  H      -0.417255      2.979445      5.559532
  H      -1.441369      4.959299      7.648221
  H      -0.001028      3.920176      7.732357
  H      -4.924585      4.343792      8.842623
  H      -3.806336      4.923944      7.590774
  H      -3.270620      2.682888      9.607102
  H      -2.577901      4.320280      9.637137
  C      -5.339449     -4.173689      9.030474
  C      -6.483241     -3.990520      8.024226
  C      -5.987624     -3.809906      6.611561
  C      -5.939012     -4.884568      5.713664
  C      -5.481845     -4.709375      4.403322
  C      -5.070091     -3.452903      3.968375
  C      -5.091895     -2.369136      4.858022
  C      -4.734404     -1.008183      4.356772
  O      -4.874521     -0.713286      3.162446
  N      -4.269804     -0.090314      5.287465
  C      -3.190433     -0.390192      6.054769
  C      -5.545874     -2.556076      6.170128
  C      -2.956385      7.684930     -0.472225
  C      -2.442647      7.870201      0.962718
  C      -3.537176      7.697497      1.986170
  C      -4.299486      8.790320      2.418057
  C      -5.361429      8.613829      3.309731
  C      -5.678663      7.341515      3.780346
  C      -4.910388      6.237273      3.383293
  C      -5.312388      4.872652      3.878880
  O      -6.484987      4.507779      3.755378
  N      -4.354286      4.068643      4.457189
  C      -3.120596      4.521705      4.786215
  C      -3.848920      6.426758      2.488869
  C     -10.516371     -2.638625      3.711489
  C      -9.040166     -2.625838      3.290057
  C      -8.438412     -1.242708      3.322677
  C      -8.199904     -0.522235      2.144049
  C      -7.637512      0.755763      2.185345
  C      -7.277894      1.328852      3.404164
  C      -7.524277      0.626750      4.591144
  C      -7.220394      1.217715      5.924567
  O      -7.979470      1.033984      6.888691
  N      -6.057996      1.956801      6.032726
  C      -5.870037      2.725123      7.129994
  C      -8.119612     -0.639108      4.542015
  H      -4.731129     -5.054287      8.776399
  H      -4.675381     -3.297011      9.034269
  H      -5.730263     -4.309178     10.049269
  H      -7.153111     -4.863331      8.066261
  H      -7.084124     -3.112815      8.310655
  H      -6.280451     -5.869920      6.040842
  H      -5.463137     -5.558191      3.717261
  H      -4.746792     -3.285592      2.940307
  H      -2.760333     -1.394878      6.170922
  H      -5.605015     -1.695705      6.839961
  H      -2.143793      7.812140     -1.202235
  H      -3.385925      6.681745     -0.608536
  H      -3.742699      8.418386     -0.702271
  H      -1.636706      7.144988      1.158681
  H      -2.000929      8.873811      1.065597
  H      -4.061089      9.789600      2.045252
  H      -5.947591      9.475299      3.635172
  H      -6.520911      7.186959      4.456277
  H      -2.790642      5.566746      4.693888
  H      -3.262150      5.565801      2.157081
  H     -11.119005     -2.011919      3.037891
  H     -10.635350     -2.241922      4.730295
  H     -10.926599     -3.659143      3.692528
  H      -8.943786     -3.040953      2.274830
  H      -8.464897     -3.286545      3.959485
  H      -8.453799     -0.976474      1.182646
  H      -7.467531      1.305484      1.257377
  H      -6.841647      2.328593      3.450327
  H      -6.678387      3.069680      7.787876
  H      -8.307970     -1.163219      5.481727
  N      -3.094791      1.487724      3.399751
  H      -2.897935      2.279102      2.782619
  H      -3.792507      0.856929      2.963403
  H      -2.232370      0.935554      3.491984
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409214819414
  N      -2.661731      0.737749      6.487712
  Mo     -3.937895      2.084080      5.406828
  N      -4.600463      3.034748      7.237874
  C      -4.117809      4.033999      8.155281
  C      -2.923656      3.519247      8.965603
  N      -1.863729      3.003319      8.127002
  C      -1.341274      1.684758      8.375769
  C      -1.374771      0.757234      7.150674
  C      -1.058956      3.954340      7.407109
  C      -1.068916      3.804680      5.861922
  N      -2.388036      3.567034      5.322203
  H      -0.601974      1.079142      6.431584
  H      -1.099864     -0.264436      7.469813
  H      -0.290258      1.718662      8.740682
  H      -1.945703      1.225541      9.170849
  H      -0.636886      4.723907      5.425702
  H      -0.416226      2.970784      5.563214
  H      -1.433957      4.961819      7.644261
  H       0.003732      3.919762      7.732362
  H      -4.922926      4.351415      8.842396
  H      -3.810464      4.930953      7.585586
  H      -3.269533      2.702367      9.614153
  H      -2.573724      4.338416      9.630229
  C      -5.354222     -4.184368      9.019344
  C      -6.499442     -3.987562      8.016931
  C      -6.003487     -3.805287      6.604543
  C      -5.961879     -4.877726      5.703409
  C      -5.502040     -4.702349      4.394190
  C      -5.080717     -3.447349      3.963481
  C      -5.097053     -2.365996      4.856042
  C      -4.732961     -1.005535      4.357468
  O      -4.866014     -0.711780      3.161599
  N      -4.270433     -0.088034      5.288718
  C      -3.193971     -0.389827      6.060334
  C      -5.553601     -2.553356      6.167407
  C      -2.981294      7.673241     -0.482294
  C      -2.453805      7.860334      0.947492
  C      -3.539141      7.693155      1.981468
  C      -4.290677      8.789836      2.422418
  C      -5.344520      8.618432      3.324581
  C      -5.664928      7.347569      3.797125
  C      -4.907304      6.239742      3.391020
  C      -5.309047      4.874688      3.885729
  O      -6.482989      4.512053      3.764941
  N      -4.350684      4.068175      4.458947
  C      -3.115667      4.520073      4.785646
  C      -3.853483      6.423710      2.486136
  C     -10.484824     -2.662963      3.724540
  C      -9.014602     -2.630296      3.285970
  C      -8.425091     -1.241301      3.318638
  C      -8.191108     -0.516615      2.141922
  C      -7.634333      0.763748      2.186079
  C      -7.276149      1.336005      3.405557
  C      -7.520449      0.630356      4.591015
  C      -7.215887      1.217279      5.926094
  O      -7.975077      1.030158      6.889562
  N      -6.053892      1.956580      6.037116
  C      -5.868794      2.726673      7.133464
  C      -8.109567     -0.638074      4.539433
  H      -4.753525     -5.068486      8.759507
  H      -4.684011     -3.312355      9.022761
  H      -5.742206     -4.320316     10.039108
  H      -7.177602     -4.853929      8.056212
  H      -7.091682     -3.105477      8.307839
  H      -6.311456     -5.861301      6.027333
  H      -5.488634     -5.548986      3.705339
  H      -4.753897     -3.280083      2.936569
  H      -2.767316     -1.395166      6.181871
  H      -5.607838     -1.693212      6.837944
  H      -2.175384      7.797939     -1.220076
  H      -3.413347      6.670308     -0.612327
  H      -3.768870      8.407166     -0.706440
  H      -1.648535      7.132709      1.137344
  H      -2.007882      8.862686      1.044042
  H      -4.050566      9.788232      2.048324
  H      -5.922021      9.483150      3.656901
  H      -6.500988      7.198016      4.481826
  H      -2.785256      5.564684      4.689911
  H      -3.274820      5.559704      2.148137
  H     -11.102084     -2.039933      3.060704
  H     -10.597825     -2.273022      4.746630
  H     -10.883520     -3.687958      3.704190
  H      -8.924693     -3.038762      2.267292
  H      -8.421535     -3.287134      3.943966
  H      -8.444298     -0.968945      1.179433
  H      -7.467802      1.316455      1.259218
  H      -6.842388      2.336680      3.455094
  H      -6.678958      3.074555      7.787289
  H      -8.295387     -1.166373      5.477237
  N      -3.093578      1.492486      3.400560
  H      -2.920758      2.284084      2.776344
  H      -3.778755      0.842654      2.971486
  H      -2.216613      0.965954      3.492171
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409319719102
  N      -2.658913      0.736345      6.497709
  Mo     -3.942257      2.083421      5.426505
  N      -4.605188      3.023158      7.261775
  C      -4.123038      4.022973      8.178587
  C      -2.924965      3.513700      8.985966
  N      -1.862308      3.001561      8.149147
  C      -1.343533      1.680652      8.391593
  C      -1.374112      0.756972      7.163904
  C      -1.061753      3.954128      7.426845
  C      -1.077964      3.809297      5.880991
  N      -2.398425      3.573135      5.344469
  H      -0.600108      1.081943      6.447224
  H      -1.098137     -0.264725      7.482358
  H      -0.293074      1.709838      8.758764
  H      -1.950968      1.220223      9.183595
  H      -0.645770      4.728435      5.444975
  H      -0.427567      2.974624      5.579310
  H      -1.435136      4.960951      7.669292
  H       0.002369      3.918645      7.747110
  H      -4.926371      4.336367      8.869776
  H      -3.822748      4.921900      7.608113
  H      -3.268686      2.696975      9.635980
  H      -2.577694      4.334963      9.649248
  C      -5.262853     -4.188414      9.014779
  C      -6.431411     -3.995518      8.038516
  C      -5.965145     -3.807134      6.616564
  C      -5.938838     -4.876784      5.711370
  C      -5.501831     -4.697009      4.394892
  C      -5.087824     -3.440302      3.961240
  C      -5.090852     -2.361553      4.857227
  C      -4.729901     -0.999896      4.358994
  O      -4.875338     -0.701575      3.165152
  N      -4.262189     -0.086521      5.290116
  C      -3.185363     -0.390573      6.060876
  C      -5.525447     -2.553506      6.175413
  C      -3.002311      7.591102     -0.498152
  C      -2.470219      7.794831      0.927675
  C      -3.554122      7.651525      1.966711
  C      -4.298978      8.759591      2.390756
  C      -5.350556      8.609441      3.299160
  C      -5.676141      7.348881      3.795806
  C      -4.925766      6.230696      3.406725
  C      -5.328441      4.874062      3.922776
  O      -6.503710      4.511693      3.811863
  N      -4.364426      4.067076      4.485571
  C      -3.131089      4.523843      4.810327
  C      -3.873952      6.393192      2.494697
  C     -10.538392     -2.587221      3.640022
  C      -9.056381     -2.582224      3.244685
  C      -8.441041     -1.204762      3.292373
  C      -8.178849     -0.476166      2.124102
  C      -7.601725      0.794596      2.184681
  C      -7.248119      1.352070      3.412303
  C      -7.519274      0.641988      4.589445
  C      -7.218676      1.212158      5.933031
  O      -7.988933      1.026114      6.888087
  N      -6.053128      1.943459      6.058393
  C      -5.872592      2.710343      7.157917
  C      -8.129844     -0.615383      4.521560
  H      -4.664559     -5.070068      8.741379
  H      -4.596580     -3.313290      9.000897
  H      -5.626041     -4.324663     10.043603
  H      -7.104632     -4.865047      8.089495
  H      -7.020972     -3.116826      8.344669
  H      -6.282466     -5.861403      6.038679
  H      -5.499439     -5.541159      3.702915
  H      -4.774887     -3.270811      2.930499
  H      -2.754765     -1.394883      6.175807
  H      -5.567921     -1.694862      6.848806
  H      -2.197177      7.699324     -1.239332
  H      -3.441754      6.589422     -0.612073
  H      -3.785310      8.327071     -0.731384
  H      -1.671021      7.062839      1.126314
  H      -2.015279      8.794483      1.009049
  H      -4.055302      9.750250      1.998786
  H      -5.922415      9.483018      3.617761
  H      -6.510555      7.216709      4.486027
  H      -2.807176      5.570402      4.713688
  H      -3.301579      5.519922      2.170230
  H     -11.125543     -1.955183      2.957544
  H     -10.674574     -2.193378      4.657765
  H     -10.954184     -3.605125      3.609045
  H      -8.943011     -2.994804      2.229776
  H      -8.493393     -3.247391      3.920295
  H      -8.425578     -0.916998      1.154496
  H      -7.413856      1.350059      1.263447
  H      -6.796403      2.343940      3.476249
  H      -6.684996      3.057040      7.809244
  H      -8.337476     -1.148055      5.452310
  N      -3.104225      1.515447      3.411371
  H      -2.965772      2.311984      2.784832
  H      -3.776441      0.846272      2.991280
  H      -2.212897      1.017095      3.486249
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409349805775
  N      -2.665816      0.741054      6.483129
  Mo     -3.951593      2.102047      5.430387
  N      -4.613849      3.015502      7.276275
  C      -4.131284      4.008196      8.200303
  C      -2.931308      3.495524      9.002179
  N      -1.865769      2.990252      8.165612
  C      -1.355446      1.663396      8.392095
  C      -1.384519      0.753039      7.154471
  C      -1.064094      3.946223      7.449762
  C      -1.085568      3.817647      5.902545
  N      -2.407739      3.593009      5.365791
  H      -0.606471      1.083141      6.444092
  H      -1.111107     -0.272068      7.464737
  H      -0.305821      1.681242      8.762625
  H      -1.968183      1.197642      9.176833
  H      -0.649615      4.738060      5.473241
  H      -0.440569      2.981590      5.593111
  H      -1.430853      4.952237      7.705401
  H       0.000753      3.901337      7.765974
  H      -4.932552      4.314357      8.897161
  H      -3.834994      4.912261      7.635635
  H      -3.275306      2.674635      9.646830
  H      -2.586434      4.313191      9.671108
  C      -5.260258     -4.123411      8.976960
  C      -6.438238     -3.950957      8.008080
  C      -5.982555     -3.765717      6.581848
  C      -5.956638     -4.838395      5.680225
  C      -5.523196     -4.661825      4.361907
  C      -5.109639     -3.406330      3.923710
  C      -5.112424     -2.324408      4.816383
  C      -4.737954     -0.965678      4.319842
  O      -4.870864     -0.663550      3.125077
  N      -4.263197     -0.062710      5.255632
  C      -3.191202     -0.378891      6.027989
  C      -5.547621     -2.512814      6.134795
  C      -2.983962      7.529090     -0.509240
  C      -2.445970      7.741107      0.913126
  C      -3.530303      7.632214      1.956007
  C      -4.258111      8.758463      2.362273
  C      -5.308884      8.639892      3.276027
  C      -5.651223      7.393353      3.797139
  C      -4.918515      6.257952      3.426199
  C      -5.335933      4.914238      3.963340
  O      -6.518696      4.570204      3.877145
  N      -4.372547      4.095902      4.512047
  C      -3.139876      4.548920      4.840342
  C      -3.867651      6.388964      2.507192
  C     -10.496583     -2.662774      3.655823
  C      -9.013577     -2.632432      3.267747
  C      -8.423525     -1.244470      3.316908
  C      -8.199931     -0.498741      2.151375
  C      -7.654763      0.786169      2.214403
  C      -7.291188      1.339958      3.440802
  C      -7.521761      0.611574      4.615573
  C      -7.214129      1.176457      5.960391
  O      -7.956009      0.949365      6.929043
  N      -6.059293      1.925775      6.077875
  C      -5.879022      2.690450      7.179447
  C      -8.102589     -0.659672      4.546134
  H      -4.655184     -5.001821      8.708053
  H      -4.602526     -3.241869      8.948103
  H      -5.613566     -4.251849     10.010283
  H      -7.100490     -4.828345      8.068863
  H      -7.035294     -3.077231      8.313831
  H      -6.297204     -5.822504      6.012512
  H      -5.520589     -5.508043      3.672484
  H      -4.793431     -3.241389      2.893333
  H      -2.759037     -1.384236      6.126533
  H      -5.588741     -1.652328      6.805954
  H      -2.177893      7.611706     -1.252659
  H      -3.443053      6.534693     -0.608623
  H      -3.752942      8.276795     -0.751517
  H      -1.661299      6.995867      1.120350
  H      -1.970953      8.732379      0.981578
  H      -4.001296      9.738632      1.952667
  H      -5.867116      9.527363      3.579966
  H      -6.485484      7.286591      4.491865
  H      -2.817691      5.596684      4.751839
  H      -3.310787      5.500932      2.196269
  H     -11.093707     -2.043328      2.970467
  H     -10.644318     -2.270496      4.672542
  H     -10.892614     -3.688590      3.624189
  H      -8.886684     -3.044716      2.254147
  H      -8.441978     -3.285862      3.947030
  H      -8.449772     -0.936408      1.180943
  H      -7.497895      1.354137      1.294856
  H      -6.867178      2.343414      3.508311
  H      -6.689793      3.021484      7.840418
  H      -8.280278     -1.207046      5.474743
  N      -3.128799      1.574736      3.399839
  H      -3.030110      2.381562      2.779022
  H      -3.790062      0.890556      2.985366
  H      -2.224451      1.106677      3.446186
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409341323278
  N      -2.645426      0.737311      6.501414
  Mo     -3.940257      2.089294      5.445624
  N      -4.606123      3.002243      7.289782
  C      -4.126409      3.998589      8.211433
  C      -2.924431      3.493769      9.014852
  N      -1.855379      2.993361      8.180455
  C      -1.338950      1.669355      8.408588
  C      -1.364724      0.756357      7.173090
  C      -1.060026      3.951716      7.460792
  C      -1.083664      3.820797      5.913647
  N      -2.405166      3.589110      5.378221
  H      -0.587310      1.086977      6.462197
  H      -1.087243     -0.266866      7.486281
  H      -0.289043      1.692281      8.778162
  H      -1.948974      1.202298      9.194676
  H      -0.652730      4.742456      5.481894
  H      -0.435124      2.987140      5.605193
  H      -1.430547      4.956467      7.716194
  H       0.005660      3.911748      7.774722
  H      -4.928512      4.304262      8.907519
  H      -3.833064      4.901955      7.644099
  H      -3.263950      2.672337      9.661171
  H      -2.584984      4.315125      9.682081
  C      -5.254640     -4.125960      8.991976
  C      -6.424003     -3.965478      8.010750
  C      -5.955269     -3.782473      6.588633
  C      -5.918001     -4.856813      5.689398
  C      -5.474839     -4.680798      4.374261
  C      -5.061416     -3.424863      3.937484
  C      -5.073284     -2.341725      4.828524
  C      -4.698928     -0.983171      4.332114
  O      -4.812809     -0.686240      3.134170
  N      -4.232890     -0.076652      5.268405
  C      -3.163740     -0.385767      6.046694
  C      -5.519956     -2.529101      6.143135
  C      -3.010246      7.490667     -0.525130
  C      -2.469606      7.708875      0.895255
  C      -3.551394      7.601923      1.940996
  C      -4.283705      8.727631      2.341022
  C      -5.332292      8.610456      3.257309
  C      -5.667916      7.365872      3.787512
  C      -4.930418      6.231340      3.423555
  C      -5.340981      4.889137      3.969916
  O      -6.525566      4.546960      3.906703
  N      -4.372514      4.078058      4.522048
  C      -3.142595      4.539226      4.849855
  C      -3.881900      6.361126      2.501433
  C     -10.533342     -2.600817      3.596440
  C      -9.047315     -2.574731      3.219392
  C      -8.451486     -1.190430      3.289452
  C      -8.233730     -0.424583      2.135891
  C      -7.684041      0.857420      2.218066
  C      -7.311182      1.388148      3.451833
  C      -7.534319      0.638685      4.614775
  C      -7.212538      1.176145      5.967264
  O      -7.952360      0.943190      6.936011
  N      -6.055237      1.920610      6.087797
  C      -5.871242      2.676563      7.194334
  C      -8.120138     -0.628958      4.526462
  H      -4.641833     -5.002295      8.734020
  H      -4.601356     -3.240923      8.965198
  H      -5.617501     -4.250843     10.022423
  H      -7.080444     -4.847465      8.068154
  H      -7.030013     -3.094805      8.307501
  H      -6.258324     -5.841318      6.020672
  H      -5.465399     -5.527792      3.685808
  H      -4.740233     -3.259643      2.908583
  H      -2.723790     -1.387871      6.144045
  H      -5.571729     -1.667570      6.812138
  H      -2.205774      7.570977     -1.270513
  H      -3.468712      6.495491     -0.619388
  H      -3.780401      8.236680     -0.768909
  H      -1.683219      6.965796      1.103716
  H      -1.996141      8.701188      0.959297
  H      -4.032219      9.706222      1.924367
  H      -5.894145      9.497398      3.556114
  H      -6.500332      7.260086      4.484591
  H      -2.826808      5.588664      4.758053
  H      -3.322051      5.473291      2.195394
  H     -11.122594     -1.970001      2.914705
  H     -10.685456     -2.219806      4.616811
  H     -10.934745     -3.624045      3.549980
  H      -8.915257     -2.975875      2.202022
  H      -8.484833     -3.239309      3.895617
  H      -8.490288     -0.844170      1.159289
  H      -7.531457      1.440893      1.307610
  H      -6.885089      2.389635      3.534639
  H      -6.681057      3.007710      7.856453
  H      -8.291018     -1.193209      5.446164
  N      -3.122768      1.569768      3.410861
  H      -3.035701      2.379469      2.791803
  H      -3.783048      0.882966      2.997825
  H      -2.212236      1.108086      3.447749
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409326819612
  N      -2.647311      0.727143      6.489915
  Mo     -3.948013      2.078724      5.439992
  N      -4.591170      2.997222      7.290061
  C      -4.104972      3.992696      8.209540
  C      -2.896972      3.483079      9.001707
  N      -1.840478      2.981824      8.150900
  C      -1.314092      1.660982      8.377417
  C      -1.356764      0.745092      7.143808
  C      -1.050611      3.941130      7.425783
  C      -1.083128      3.806851      5.879100
  N      -2.408158      3.571883      5.353230
  H      -0.588558      1.072654      6.422079
  H      -1.077230     -0.278602      7.453395
  H      -0.259172      1.691379      8.731610
  H      -1.909570      1.192270      9.173721
  H      -0.658884      4.730571      5.444625
  H      -0.433313      2.976304      5.565423
  H      -1.422908      4.945470      7.680425
  H       0.017210      3.904397      7.733236
  H      -4.903177      4.299520      8.909397
  H      -3.811141      4.895666      7.642127
  H      -3.227734      2.659883      9.650140
  H      -2.548288      4.302606      9.666640
  C      -5.282769     -4.128087      9.043282
  C      -6.451833     -3.952312      8.064900
  C      -5.987847     -3.782585      6.640531
  C      -5.974173     -4.859201      5.743516
  C      -5.544763     -4.691386      4.422957
  C      -5.123029     -3.441680      3.977784
  C      -5.108060     -2.357400      4.866762
  C      -4.736782     -1.003090      4.359652
  O      -4.881016     -0.706079      3.165612
  N      -4.253611     -0.090545      5.284003
  C      -3.174381     -0.396563      6.047978
  C      -5.538329     -2.536217      6.187864
  C      -3.041086      7.545192     -0.506044
  C      -2.501822      7.758934      0.915497
  C      -3.581571      7.628826      1.960733
  C      -4.323954      8.742742      2.374170
  C      -5.371980      8.604670      3.288410
  C      -5.696222      7.350320      3.801431
  C      -4.947870      6.226456      3.424016
  C      -5.352371      4.877358      3.959038
  O      -6.536231      4.533679      3.900662
  N      -4.383663      4.069131      4.516424
  C      -3.146916      4.524468      4.831612
  C      -3.899879      6.377661      2.505531
  C     -10.490910     -2.573595      3.542355
  C      -8.996998     -2.569240      3.191040
  C      -8.387610     -1.191210      3.265986
  C      -8.116184     -0.446807      2.109687
  C      -7.546948      0.826526      2.192555
  C      -7.214258      1.370659      3.431917
  C      -7.491921      0.643027      4.596936
  C      -7.199799      1.193235      5.949954
  O      -7.977180      1.001592      6.897828
  N      -6.041355      1.932295      6.084075
  C      -5.857823      2.681302      7.194382
  C      -8.094462     -0.616498      4.505430
  H      -4.684490     -5.014370      8.785249
  H      -4.615215     -3.253974      9.016571
  H      -5.646471     -4.247419     10.074024
  H      -7.121654     -4.823667      8.128992
  H      -7.043453     -3.071085      8.359734
  H      -6.322256     -5.838928      6.080266
  H      -5.555613     -5.540111      3.736577
  H      -4.820767     -3.279948      2.942282
  H      -2.736521     -1.399747      6.145607
  H      -5.575196     -1.673152      6.855661
  H      -2.238269      7.640262     -1.251530
  H      -3.488429      6.545794     -0.608468
  H      -3.819577      8.284670     -0.743268
  H      -1.704307      7.026006      1.117279
  H      -2.042902      8.757511      0.986752
  H      -4.080929      9.728319      1.969218
  H      -5.942065      9.482415      3.598610
  H      -6.527711      7.226791      4.496753
  H      -2.824333      5.571764      4.737908
  H      -3.329991      5.499629      2.189647
  H     -11.057779     -1.936458      2.847823
  H     -10.654487     -2.185729      4.558392
  H     -10.906889     -3.590906      3.494023
  H      -8.854614     -2.975618      2.177643
  H      -8.457808     -3.239838      3.880913
  H      -8.346660     -0.877688      1.131871
  H      -7.350604      1.393888      1.280624
  H      -6.773336      2.366332      3.512667
  H      -6.666425      3.014987      7.857548
  H      -8.303922     -1.163449      5.427327
  N      -3.158272      1.544783      3.395355
  H      -3.073298      2.353419      2.774088
  H      -3.823505      0.858402      2.988229
  H      -2.240400      1.081724      3.431507
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409525387850
  N      -2.648748      0.737455      6.480104
  Mo     -3.949233      2.093429      5.435864
  N      -4.605146      2.991844      7.291171
  C      -4.125869      3.983529      8.218386
  C      -2.917912      3.475148      9.011489
  N      -1.855181      2.982828      8.163419
  C      -1.328183      1.660970      8.381788
  C      -1.361815      0.754569      7.141022
  C      -1.064814      3.948902      7.448304
  C      -1.090455      3.825032      5.900827
  N      -2.412739      3.591509      5.367728
  H      -0.590861      1.090224      6.425750
  H      -1.080388     -0.270327      7.444699
  H      -0.275229      1.689979      8.741904
  H      -1.927317      1.185279      9.171159
  H      -0.665187      4.751879      5.474210
  H      -0.438415      2.997023      5.584931
  H      -1.440431      4.950561      7.708339
  H       0.001762      3.912525      7.760068
  H      -4.927160      4.281372      8.918669
  H      -3.836203      4.891926      7.657453
  H      -3.248462      2.647409      9.654277
  H      -2.575289      4.292408      9.682273
  C      -5.246082     -4.112538      9.012398
  C      -6.421402     -3.945774      8.039766
  C      -5.965228     -3.771769      6.612877
  C      -5.948577     -4.847875      5.715245
  C      -5.521822     -4.677849      4.394002
  C      -5.106309     -3.426049      3.948381
  C      -5.097398     -2.341205      4.837157
  C      -4.727940     -0.985217      4.332128
  O      -4.874667     -0.685641      3.138687
  N      -4.247182     -0.075373      5.260012
  C      -3.169998     -0.384412      6.025753
  C      -5.524317     -2.522769      6.159159
  C      -2.975662      7.493713     -0.499815
  C      -2.454672      7.727250      0.925435
  C      -3.548803      7.617666      1.957994
  C      -4.292186      8.740640      2.344343
  C      -5.352273      8.620897      3.247237
  C      -5.688309      7.376102      3.775843
  C      -4.939940      6.243875      3.425335
  C      -5.353599      4.904597      3.976909
  O      -6.534763      4.555632      3.896065
  N      -4.386354      4.091098      4.528474
  C      -3.151475      4.545933      4.849462
  C      -3.879601      6.376517      2.517959
  C     -10.511123     -2.613619      3.596164
  C      -9.027370     -2.589825      3.206011
  C      -8.428459     -1.207043      3.281132
  C      -8.195711     -0.446025      2.127303
  C      -7.640115      0.833255      2.210859
  C      -7.279520      1.366232      3.447279
  C      -7.519043      0.622443      4.610557
  C      -7.211065      1.166858      5.963101
  O      -7.959265      0.939216      6.926479
  N      -6.056003      1.913891      6.087363
  C      -5.870680      2.666715      7.195797
  C      -8.108438     -0.643537      4.519650
  H      -4.641924     -4.993940      8.751287
  H      -4.586109     -3.232990      8.981669
  H      -5.603300     -4.234412     10.045148
  H      -7.084010     -4.822388      8.107144
  H      -7.018431     -3.069307      8.337834
  H      -6.290801     -5.829509      6.052695
  H      -5.527889     -5.526811      3.707902
  H      -4.801010     -3.264474      2.913917
  H      -2.729958     -1.387133      6.118035
  H      -5.561550     -1.660196      6.827703
  H      -2.162513      7.574115     -1.235747
  H      -3.425644      6.494548     -0.592609
  H      -3.747940      8.232338     -0.758958
  H      -1.663292      6.994026      1.149161
  H      -1.992245      8.724835      0.987604
  H      -4.040123      9.718914      1.927363
  H      -5.922563      9.505651      3.536362
  H      -6.528968      7.266962      4.462449
  H      -2.831439      5.594739      4.763948
  H      -3.309275      5.491351      2.223507
  H     -11.102574     -1.974565      2.924190
  H     -10.652051     -2.239235      4.620582
  H     -10.917867     -3.634543      3.546467
  H      -8.907139     -2.983040      2.184432
  H      -8.463028     -3.262414      3.872815
  H      -8.447027     -0.867676      1.150444
  H      -7.475801      1.414112      1.300934
  H      -6.851155      2.366931      3.529334
  H      -6.678910      2.992185      7.863094
  H      -8.291089     -1.202640      5.440097
  N      -3.153166      1.584588      3.387366
  H      -3.081338      2.399053      2.772143
  H      -3.807778      0.891221      2.975851
  H      -2.231644      1.137157      3.418115
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409564716520
  N      -2.646883      0.735066      6.487606
  Mo     -3.949013      2.090228      5.443648
  N      -4.602603      2.986426      7.299693
  C      -4.123027      3.980577      8.224100
  C      -2.912725      3.476696      9.016194
  N      -1.849860      2.983007      8.169281
  C      -1.325337      1.660404      8.387990
  C      -1.360365      0.752208      7.148803
  C      -1.060678      3.946909      7.450045
  C      -1.089034      3.820385      5.902683
  N      -2.412376      3.588048      5.371853
  H      -0.588627      1.085337      6.432985
  H      -1.080134     -0.272315      7.454999
  H      -0.272078      1.687542      8.747409
  H      -1.924949      1.186908      9.178303
  H      -0.662557      4.745484      5.473584
  H      -0.439030      2.990332      5.587880
  H      -1.434789      4.949332      7.709243
  H       0.006500      3.910220      7.759641
  H      -4.923104      4.278386      8.925832
  H      -3.836731      4.888491      7.660523
  H      -3.241750      2.651102      9.662561
  H      -2.570323      4.296833      9.683483
  C      -5.249945     -4.098773      9.015782
  C      -6.424301     -3.944187      8.039831
  C      -5.965293     -3.771287      6.613488
  C      -5.942744     -4.848980      5.717875
  C      -5.511017     -4.680381      4.397984
  C      -5.095375     -3.428631      3.952055
  C      -5.092645     -2.342067      4.838905
  C      -4.720313     -0.986689      4.333987
  O      -4.851769     -0.690690      3.137702
  N      -4.241266     -0.077390      5.262187
  C      -3.167377     -0.386816      6.032217
  C      -5.526087     -2.522053      6.159052
  C      -3.006646      7.480566     -0.511318
  C      -2.471922      7.710615      0.909408
  C      -3.557355      7.606515      1.951680
  C      -4.292276      8.733029      2.344185
  C      -5.344712      8.618513      3.256561
  C      -5.681296      7.375614      3.789446
  C      -4.941044      6.240012      3.433197
  C      -5.355215      4.902037      3.987301
  O      -6.541356      4.564782      3.931866
  N      -4.387461      4.087369      4.536386
  C      -3.152204      4.542165      4.854654
  C      -3.888684      6.367358      2.515503
  C     -10.517578     -2.592658      3.567097
  C      -9.030000     -2.577978      3.192393
  C      -8.423211     -1.198900      3.272412
  C      -8.180345     -0.437227      2.121133
  C      -7.619258      0.839349      2.209805
  C      -7.262172      1.368539      3.448858
  C      -7.511004      0.623790      4.609626
  C      -7.206858      1.164271      5.964833
  O      -7.956547      0.931928      6.925987
  N      -6.050763      1.908616      6.095063
  C      -5.867811      2.660163      7.204645
  C      -8.105937     -0.639219      4.513614
  H      -4.638922     -4.976958      8.759817
  H      -4.596218     -3.214584      8.982151
  H      -5.608283     -4.218370     10.048439
  H      -7.080499     -4.825530      8.108460
  H      -7.028407     -3.071150      8.333666
  H      -6.284404     -5.830670      6.055883
  H      -5.512420     -5.530475      3.713276
  H      -4.784314     -3.268816      2.919127
  H      -2.726178     -1.389064      6.123655
  H      -5.567269     -1.658343      6.825911
  H      -2.199503      7.556487     -1.254286
  H      -3.463186      6.484015     -0.600127
  H      -3.776951      8.223597     -0.763599
  H      -1.682834      6.972743      1.125889
  H      -2.003270      8.705513      0.968155
  H      -4.039745      9.710022      1.924464
  H      -5.908517      9.505998      3.549995
  H      -6.516201      7.270810      4.483668
  H      -2.833097      5.591142      4.767624
  H      -3.325988      5.479212      2.215662
  H     -11.098696     -1.951142      2.888442
  H     -10.666977     -2.216422      4.589633
  H     -10.929430     -3.611357      3.514040
  H      -8.900968     -2.972970      2.172467
  H      -8.476115     -3.252764      3.865448
  H      -8.427797     -0.855962      1.141935
  H      -7.447316      1.420640      1.301482
  H      -6.829265      2.366860      3.535360
  H      -6.677106      2.986645      7.869998
  H      -8.295785     -1.199576      5.431931
  N      -3.167953      1.589499      3.387108
  H      -3.120579      2.404724      2.770568
  H      -3.814975      0.884710      2.984080
  H      -2.239758      1.161555      3.404552
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409597535470
  N      -2.642285      0.734187      6.486947
  Mo     -3.948037      2.088989      5.445741
  N      -4.598508      2.979840      7.305264
  C      -4.119143      3.973973      8.229877
  C      -2.905866      3.471880      9.018600
  N      -1.844387      2.980862      8.168388
  C      -1.316689      1.659115      8.384763
  C      -1.354273      0.751532      7.145163
  C      -1.058084      3.946626      7.448467
  C      -1.088359      3.820907      5.901055
  N      -2.412250      3.587362      5.371968
  H      -0.584134      1.084927      6.427767
  H      -1.073069     -0.273137      7.450118
  H      -0.262345      1.688252      8.740812
  H      -1.912667      1.183857      9.176791
  H      -0.663905      4.747109      5.472254
  H      -0.437544      2.992180      5.584566
  H      -1.433755      4.948211      7.708669
  H       0.009670      3.911675      7.756377
  H      -4.918510      4.269391      8.933399
  H      -3.835748      4.883104      7.666780
  H      -3.231044      2.645091      9.665369
  H      -2.563365      4.292323      9.685467
  C      -5.255957     -4.089177      9.020782
  C      -6.430550     -3.934376      8.045195
  C      -5.972524     -3.765373      6.618238
  C      -5.957572     -4.843579      5.723157
  C      -5.527427     -4.677968      4.402361
  C      -5.106004     -3.428762      3.955008
  C      -5.095197     -2.341898      4.841454
  C      -4.717955     -0.988765      4.334902
  O      -4.855169     -0.691557      3.139607
  N      -4.236423     -0.079160      5.261742
  C      -3.162042     -0.387761      6.030786
  C      -5.527031     -2.518802      6.162430
  C      -3.003794      7.468122     -0.508560
  C      -2.473562      7.704633      0.912768
  C      -3.561747      7.601760      1.952295
  C      -4.300931      8.727903      2.337770
  C      -5.355985      8.614377      3.247258
  C      -5.690837      7.372772      3.784051
  C      -4.946307      6.237577      3.435050
  C      -5.359466      4.901909      3.995362
  O      -6.545334      4.563430      3.942418
  N      -4.390438      4.087942      4.543658
  C      -3.153959      4.542112      4.858624
  C      -3.891368      6.364025      2.520253
  C     -10.500462     -2.599959      3.552600
  C      -9.013103     -2.575240      3.176787
  C      -8.414119     -1.193308      3.265277
  C      -8.177714     -0.422656      2.118561
  C      -7.622718      0.856084      2.214550
  C      -7.266089      1.378714      3.456519
  C      -7.508446      0.624801      4.612723
  C      -7.201235      1.156451      5.970540
  O      -7.950418      0.921637      6.931401
  N      -6.047685      1.904369      6.100662
  C      -5.863609      2.652396      7.212116
  C      -8.097396     -0.640390      4.509441
  H      -4.647050     -4.969285      8.766393
  H      -4.600131     -3.206581      8.985375
  H      -5.614191     -4.205986     10.053793
  H      -7.088168     -4.814449      8.116230
  H      -7.032965     -3.059644      8.337531
  H      -6.303889     -5.823250      6.062224
  H      -5.534963     -5.528408      3.718110
  H      -4.796909     -3.270846      2.921174
  H      -2.718951     -1.389441      6.119828
  H      -5.562609     -1.654756      6.829162
  H      -2.194653      7.542302     -1.249526
  H      -3.458636      6.470570     -0.594793
  H      -3.774444      8.209038     -0.765966
  H      -1.683188      6.969642      1.134256
  H      -2.007639      8.700948      0.969155
  H      -4.049617      9.703780      1.914733
  H      -5.923115      9.501519      3.535274
  H      -6.527553      7.268215      4.476111
  H      -2.835169      5.591351      4.773119
  H      -3.325199      5.476241      2.225914
  H     -11.085267     -1.956938      2.878585
  H     -10.650565     -2.230936      4.577660
  H     -10.907277     -3.620339      3.493509
  H      -8.883038     -2.962838      2.154213
  H      -8.455537     -3.251592      3.845383
  H      -8.425193     -0.836219      1.137214
  H      -7.455521      1.444359      1.309880
  H      -6.838391      2.378816      3.548551
  H      -6.671926      2.976389      7.879932
  H      -8.280933     -1.208085      5.424503
  N      -3.181032      1.596319      3.381116
  H      -3.148176      2.413951      2.766735
  H      -3.824378      0.886098      2.981723
  H      -2.247041      1.178451      3.389124
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409636945399
  N      -2.640384      0.732786      6.485410
  Mo     -3.949877      2.086922      5.445859
  N      -4.596379      2.966693      7.312164
  C      -4.118513      3.961869      8.236790
  C      -2.899901      3.464500      9.020458
  N      -1.841037      2.977357      8.164589
  C      -1.307376      1.657539      8.378335
  C      -1.349708      0.750058      7.138774
  C      -1.058945      3.946008      7.443849
  C      -1.088955      3.819359      5.896451
  N      -2.413021      3.583648      5.368293
  H      -0.582161      1.082862      6.418452
  H      -1.067898     -0.274880      7.442295
  H      -0.251168      1.691199      8.728357
  H      -1.896561      1.179692      9.173923
  H      -0.666686      4.747022      5.468465
  H      -0.436311      2.992582      5.578963
  H      -1.439264      4.946130      7.702917
  H       0.009230      3.915978      7.751234
  H      -4.917446      4.252745      8.942674
  H      -3.840924      4.873212      7.674352
  H      -3.217781      2.636490      9.669261
  H      -2.557086      4.286471      9.685241
  C      -5.242321     -4.079299      9.033463
  C      -6.419838     -3.930796      8.060530
  C      -5.967137     -3.766063      6.631641
  C      -5.963207     -4.844463      5.736805
  C      -5.540046     -4.681572      4.413424
  C      -5.115670     -3.434662      3.962956
  C      -5.093949     -2.347676      4.848978
  C      -4.720029     -0.995664      4.338148
  O      -4.864922     -0.701371      3.143054
  N      -4.233049     -0.083141      5.259793
  C      -3.158343     -0.389615      6.028005
  C      -5.517186     -2.521961      6.172983
  C      -2.991469      7.454014     -0.498454
  C      -2.470618      7.702069      0.924370
  C      -3.564476      7.599839      1.957992
  C      -4.310799      8.724808      2.332674
  C      -5.371314      8.611709      3.235971
  C      -5.704286      7.371511      3.776628
  C      -4.952620      6.237336      3.438576
  C      -5.366045      4.905300      4.007098
  O      -6.551955      4.566473      3.956615
  N      -4.397031      4.090975      4.555026
  C      -3.157023      4.541135      4.863337
  C      -3.892179      6.363529      2.530403
  C     -10.501734     -2.588509      3.532604
  C      -9.013283     -2.566282      3.159251
  C      -8.411288     -1.185952      3.254293
  C      -8.162163     -0.416034      2.109763
  C      -7.600650      0.859433      2.210510
  C      -7.252300      1.379980      3.455682
  C      -7.507932      0.627041      4.609619
  C      -7.206162      1.156638      5.969209
  O      -7.960576      0.924080      6.926353
  N      -6.050043      1.899306      6.104442
  C      -5.862652      2.641764      7.218707
  C      -8.102280     -0.635182      4.501060
  H      -4.632137     -4.958771      8.779967
  H      -4.588595     -3.195378      8.994619
  H      -5.597994     -4.194448     10.067517
  H      -7.074990     -4.812173      8.137225
  H      -7.023834     -3.056430      8.350906
  H      -6.312559     -5.822290      6.077910
  H      -5.556337     -5.532309      3.729677
  H      -4.814285     -3.277996      2.926609
  H      -2.713060     -1.390547      6.115691
  H      -5.545261     -1.657713      6.839747
  H      -2.178255      7.526005     -1.235174
  H      -3.442369      6.454352     -0.580838
  H      -3.763078      8.190572     -0.765351
  H      -1.677334      6.973092      1.155033
  H      -2.010761      8.701381      0.977073
  H      -4.060684      9.699341      1.905851
  H      -5.943956      9.497917      3.515852
  H      -6.544757      7.266069      4.463963
  H      -2.836752      5.590391      4.782216
  H      -3.319739      5.477004      2.244479
  H     -11.082673     -1.940522      2.860021
  H     -10.652009     -2.222826      4.558837
  H     -10.911999     -3.607184      3.468968
  H      -8.883043     -2.949495      2.135172
  H      -8.458971     -3.247144      3.826223
  H      -8.405334     -0.828058      1.126803
  H      -7.423361      1.447628      1.307780
  H      -6.820382      2.378061      3.550706
  H      -6.669775      2.967118      7.887470
  H      -8.294463     -1.202118      5.414715
  N      -3.214717      1.610861      3.363031
  H      -3.219623      2.432330      2.752766
  H      -3.844387      0.883349      2.972519
  H      -2.265984      1.223925      3.352017
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409670293501
  N      -2.637399      0.730422      6.484248
  Mo     -3.950799      2.085143      5.446849
  N      -4.594030      2.950994      7.319152
  C      -4.118650      3.947480      8.243997
  C      -2.894795      3.455947      9.023152
  N      -1.836798      2.972499      8.163923
  C      -1.299501      1.653652      8.374533
  C      -1.345290      0.746811      7.134579
  C      -1.057956      3.942918      7.442189
  C      -1.087797      3.815014      5.894836
  N      -2.412268      3.579412      5.367240
  H      -0.579000      1.078986      6.412538
  H      -1.063408     -0.278463      7.437051
  H      -0.241845      1.689752      8.719852
  H      -1.883709      1.173880      9.172654
  H      -0.665857      4.742827      5.466836
  H      -0.435088      2.988347      5.577494
  H      -1.441198      4.942138      7.700379
  H       0.010466      3.916067      7.749180
  H      -4.917093      4.233297      8.952488
  H      -3.847791      4.861117      7.681842
  H      -3.206511      2.627009      9.673751
  H      -2.553015      4.279755      9.686162
  C      -5.231646     -4.044418      9.049287
  C      -6.412967     -3.915276      8.078227
  C      -5.966100     -3.757556      6.646658
  C      -5.968990     -4.839143      5.755864
  C      -5.550666     -4.682411      4.430061
  C      -5.124661     -3.438483      3.973205
  C      -5.096735     -2.348011      4.855046
  C      -4.720733     -0.999001      4.337944
  O      -4.871960     -0.708036      3.142718
  N      -4.226920     -0.085291      5.254309
  C      -3.153269     -0.391436      6.022991
  C      -5.515060     -2.516216      6.181277
  C      -2.982859      7.433905     -0.492860
  C      -2.466227      7.688439      0.930341
  C      -3.563439      7.591900      1.960992
  C      -4.312591      8.718510      2.324953
  C      -5.376273      8.610552      3.225189
  C      -5.709333      7.373820      3.773415
  C      -4.954851      6.238039      3.446380
  C      -5.370356      4.911449      4.025397
  O      -6.558254      4.577751      3.986414
  N      -4.401149      4.094917      4.569840
  C      -3.158222      4.540681      4.872113
  C      -3.891448      6.359254      2.541017
  C     -10.489848     -2.594948      3.500373
  C      -9.002386     -2.561387      3.123433
  C      -8.406753     -1.179506      3.234275
  C      -8.172635     -0.391073      2.099122
  C      -7.618851      0.886566      2.213878
  C      -7.262771      1.390751      3.463659
  C      -7.503308      0.619189      4.608477
  C      -7.196019      1.132352      5.973290
  O      -7.942873      0.882949      6.932093
  N      -6.044378      1.881525      6.110026
  C      -5.859314      2.621412      7.226367
  C      -8.090011     -0.645432      4.486332
  H      -4.614013     -4.920295      8.801449
  H      -4.586172     -3.154888      9.001926
  H      -5.583809     -4.154452     10.085115
  H      -7.058838     -4.802645      8.163952
  H      -7.025103     -3.044751      8.363225
  H      -6.319392     -5.814802      6.102092
  H      -5.571505     -5.535895      3.749881
  H      -4.825728     -3.286936      2.935435
  H      -2.705239     -1.391539      6.106999
  H      -5.537473     -1.649873      6.845516
  H      -2.167108      7.500088     -1.227310
  H      -3.435838      6.434862     -0.571360
  H      -3.751883      8.170790     -0.766236
  H      -1.674064      6.960235      1.167134
  H      -2.006022      8.687776      0.979680
  H      -4.062040      9.690259      1.892066
  H      -5.951121      9.497952      3.496603
  H      -6.552033      7.271289      4.458395
  H      -2.837350      5.590279      4.797017
  H      -3.317096      5.471580      2.262687
  H     -11.075414     -1.941135      2.837515
  H     -10.638429     -2.242568      4.531483
  H     -10.895759     -3.614558      3.425202
  H      -8.873048     -2.930935      2.094225
  H      -8.443493     -3.247924      3.780493
  H      -8.421750     -0.790293      1.112347
  H      -7.453706      1.489447      1.318531
  H      -6.838179      2.390752      3.569706
  H      -6.666959      2.942424      7.896555
  H      -8.270711     -1.226497      5.393488
  N      -3.252822      1.630934      3.344686
  H      -3.295602      2.457496      2.742941
  H      -3.872156      0.890159      2.962841
  H      -2.295148      1.271255      3.307302
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409692344586
  N      -2.627709      0.730128      6.488140
  Mo     -3.943625      2.081187      5.446366
  N      -4.589532      2.937101      7.321736
  C      -4.118412      3.938279      8.244049
  C      -2.890439      3.456392      9.022618
  N      -1.831023      2.975082      8.163856
  C      -1.289945      1.658116      8.376145
  C      -1.335445      0.748727      7.138195
  C      -1.055167      3.946156      7.439884
  C      -1.081142      3.812530      5.892829
  N      -2.404728      3.574459      5.363618
  H      -0.569524      1.079657      6.415179
  H      -1.053162     -0.275735      7.442989
  H      -0.231755      1.698029      8.719361
  H      -1.871093      1.178496      9.176579
  H      -0.658894      4.739430      5.463200
  H      -0.427281      2.985439      5.579412
  H      -1.443690      4.944618      7.692996
  H       0.012817      3.925552      7.749136
  H      -4.917550      4.220725      8.953161
  H      -3.854692      4.852629      7.679508
  H      -3.197087      2.628630      9.677151
  H      -2.551593      4.284441      9.681706
  C      -5.239608     -4.019533      9.054988
  C      -6.417598     -3.904308      8.078072
  C      -5.965457     -3.752347      6.647363
  C      -5.970721     -4.836009      5.759236
  C      -5.546976     -4.684782      4.434398
  C      -5.113324     -3.444096      3.975911
  C      -5.083380     -2.351453      4.855122
  C      -4.700075     -1.005283      4.335106
  O      -4.850074     -0.717043      3.138916
  N      -4.208460     -0.089953      5.249944
  C      -3.138662     -0.393098      6.024673
  C      -5.507385     -2.514200      6.180251
  C      -2.985962      7.428448     -0.487169
  C      -2.469504      7.684856      0.935782
  C      -3.566676      7.588816      1.966533
  C      -4.318317      8.714776      2.327251
  C      -5.381900      8.607090      3.227688
  C      -5.712227      7.371241      3.779368
  C      -4.955222      6.236048      3.455596
  C      -5.368991      4.910948      4.038870
  O      -6.557926      4.579189      4.008243
  N      -4.398463      4.094386      4.580202
  C      -3.153875      4.538302      4.877973
  C      -3.892060      6.357054      2.549945
  C     -10.509103     -2.581803      3.484639
  C      -9.018996     -2.561043      3.117864
  C      -8.412150     -1.184003      3.229981
  C      -8.167872     -0.398005      2.095267
  C      -7.604379      0.875194      2.211167
  C      -7.248498      1.377438      3.461833
  C      -7.499275      0.608508      4.606192
  C      -7.192800      1.120536      5.971776
  O      -7.942348      0.873255      6.929022
  N      -6.038985      1.866101      6.111053
  C      -5.854789      2.606222      7.227255
  C      -8.095002     -0.651846      4.482902
  H      -4.615250     -4.892765      8.814842
  H      -4.600099     -3.125940      9.004702
  H      -5.595308     -4.125565     10.090023
  H      -7.057937     -4.795384      8.166425
  H      -7.036948     -3.036204      8.354906
  H      -6.327160     -5.809058      6.106677
  H      -5.569322     -5.539961      3.756417
  H      -4.809425     -3.296862      2.939001
  H      -2.687166     -1.391549      6.109693
  H      -5.527664     -1.646020      6.842143
  H      -2.170155      7.493590     -1.221641
  H      -3.438983      6.429311     -0.564304
  H      -3.754937      8.164971     -0.761650
  H      -1.676998      6.957318      1.173412
  H      -2.009834      8.684501      0.983983
  H      -4.069762      9.685816      1.891624
  H      -5.958662      9.494042      3.496468
  H      -6.554662      7.268144      4.464537
  H      -2.834424      5.588819      4.809129
  H      -3.315779      5.470107      2.273412
  H     -11.084511     -1.924464      2.816346
  H     -10.661850     -2.226050      4.513969
  H     -10.922864     -3.598135      3.408415
  H      -8.885397     -2.933552      2.090199
  H      -8.469685     -3.250533      3.779757
  H      -8.417204     -0.795728      1.107905
  H      -7.431661      1.476385      1.316059
  H      -6.815899      2.373846      3.568968
  H      -6.663583      2.929716      7.894813
  H      -8.283722     -1.230732      5.389864
  N      -3.280397      1.644721      3.327246
  H      -3.361894      2.473448      2.732695
  H      -3.886703      0.888680      2.955150
  H      -2.314626      1.314349      3.266402
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409699265115
  N      -2.629102      0.724361      6.490111
  Mo     -3.945149      2.075000      5.445104
  N      -4.588178      2.929365      7.321601
  C      -4.115213      3.932575      8.241013
  C      -2.885343      3.453723      9.018134
  N      -1.827093      2.970726      8.158986
  C      -1.286192      1.654064      8.373270
  C      -1.335576      0.741899      7.137681
  C      -1.052057      3.939549      7.431237
  C      -1.077410      3.799351      5.884616
  N      -2.401615      3.562588      5.355608
  H      -0.570536      1.069757      6.412381
  H      -1.054802     -0.282385      7.444441
  H      -0.227005      1.694283      8.713336
  H      -1.865290      1.177016      9.176708
  H      -0.652654      4.723434      5.451495
  H      -0.425683      2.969342      5.574968
  H      -1.441806      4.938708      7.679667
  H       0.015837      3.921532      7.741058
  H      -4.912838      4.216442      8.951292
  H      -3.853694      4.845820      7.673532
  H      -3.190717      2.627755      9.675549
  H      -2.545674      4.283717      9.674245
  C      -5.224693     -3.999079      9.075494
  C      -6.407610     -3.900847      8.102621
  C      -5.962236     -3.752768      6.669192
  C      -5.970173     -4.839269      5.784658
  C      -5.551718     -4.692092      4.457569
  C      -5.120787     -3.452565      3.993372
  C      -5.088770     -2.356857      4.868825
  C      -4.707889     -1.011980      4.342642
  O      -4.862494     -0.728782      3.145721
  N      -4.209483     -0.095771      5.251857
  C      -3.140438     -0.398876      6.027596
  C      -5.507626     -2.515635      6.196016
  C      -2.996027      7.430009     -0.481502
  C      -2.475741      7.681029      0.941028
  C      -3.570926      7.585819      1.973979
  C      -4.321224      8.712212      2.336116
  C      -5.382773      8.605250      3.239043
  C      -5.712397      7.369723      3.791888
  C      -4.956793      6.234000      3.466460
  C      -5.370170      4.909173      4.050488
  O      -6.559917      4.579353      4.024737
  N      -4.398740      4.090775      4.586651
  C      -3.151673      4.530667      4.879101
  C      -3.895706      6.354347      2.558299
  C     -10.499595     -2.574680      3.446056
  C      -9.006113     -2.551866      3.094405
  C      -8.402564     -1.173782      3.210759
  C      -8.159197     -0.383945      2.078456
  C      -7.601604      0.891400      2.198555
  C      -7.249695      1.391956      3.451090
  C      -7.499094      0.618935      4.592961
  C      -7.196985      1.128700      5.960521
  O      -7.941814      0.867181      6.917692
  N      -6.039933      1.868163      6.105925
  C      -5.854383      2.602403      7.225725
  C      -8.089306     -0.643639      4.465628
  H      -4.593135     -4.867740      8.837693
  H      -4.594122     -3.099672      9.017016
  H      -5.575026     -4.102204     10.112650
  H      -7.038959     -4.797582      8.198212
  H      -7.034351     -3.037258      8.377046
  H      -6.324092     -5.811521      6.136923
  H      -5.575585     -5.549597      3.782591
  H      -4.820150     -3.308737      2.955038
  H      -2.689316     -1.397400      6.113883
  H      -5.525649     -1.645235      6.855089
  H      -2.181606      7.494770     -1.217537
  H      -3.452101      6.432381     -0.560288
  H      -3.763459      8.169465     -0.752392
  H      -1.685252      6.950154      1.175063
  H      -2.012546      8.678983      0.990830
  H      -4.073162      9.683066      1.899782
  H      -5.958457      9.492589      3.508843
  H      -6.553314      7.266852      4.478932
  H      -2.831411      5.581249      4.815164
  H      -3.320426      5.467273      2.280104
  H     -11.069573     -1.919418      2.771083
  H     -10.663464     -2.217875      4.473305
  H     -10.910544     -3.591925      3.366767
  H      -8.861182     -2.925725      2.068689
  H      -8.461963     -3.239173      3.762623
  H      -8.404877     -0.780202      1.089537
  H      -7.430004      1.495551      1.305183
  H      -6.821535      2.389807      3.561977
  H      -6.663194      2.930141      7.891130
  H      -8.277534     -1.225554      5.370805
  N      -3.312315      1.644607      3.314679
  H      -3.411975      2.475077      2.725581
  H      -3.918099      0.884206      2.950959
  H      -2.345729      1.322295      3.235992
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6094.316949056349
  N      -2.634523      0.722352      6.488195
  Mo     -3.945422      2.072107      5.434962
  N      -4.592328      2.930548      7.308602
  C      -4.121036      3.936518      8.225862
  C      -2.893483      3.459204      9.007472
  N      -1.833797      2.972172      8.152582
  C      -1.295244      1.655384      8.372487
  C      -1.342516      0.739925      7.139202
  C      -1.055259      3.937793      7.424553
  C      -1.074838      3.791318      5.878536
  N      -2.397689      3.555327      5.345192
  H      -0.575522      1.065341      6.415026
  H      -1.063905     -0.283965      7.449132
  H      -0.236943      1.695137      8.715375
  H      -1.877309      1.181658      9.175735
  H      -0.646512      4.712772      5.443361
  H      -0.423868      2.958735      5.574613
  H      -1.445788      4.938077      7.667191
  H       0.011374      3.920878      7.738815
  H      -4.919967      4.222997      8.933643
  H      -3.858205      4.847813      7.655817
  H      -3.201541      2.635664      9.666668
  H      -2.554631      4.290859      9.661886
  C      -5.210503     -3.990998      9.086822
  C      -6.394782     -3.904367      8.114483
  C      -5.951055     -3.758142      6.680279
  C      -5.952865     -4.847626      5.799373
  C      -5.535800     -4.702416      4.471635
  C      -5.112309     -3.461915      4.003133
  C      -5.086659     -2.363102      4.874850
  C      -4.714137     -1.017437      4.344067
  O      -4.865938     -0.741452      3.145091
  N      -4.213521     -0.098757      5.249257
  C      -3.145907     -0.401364      6.027474
  C      -5.503814     -2.519969      6.202804
  C      -2.990418      7.457345     -0.473956
  C      -2.468374      7.697213      0.949867
  C      -3.562781      7.597152      1.983170
  C      -4.310699      8.722356      2.353733
  C      -5.371257      8.611085      3.257310
  C      -5.702406      7.372441      3.802322
  C      -4.949303      6.237662      3.468054
  C      -5.363778      4.908667      4.042081
  O      -6.553342      4.578717      4.010375
  N      -4.393617      4.088596      4.577311
  C      -3.146185      4.526125      4.871253
  C      -3.889076      6.362319      2.559553
  C     -10.518532     -2.570831      3.446765
  C      -9.025404     -2.555793      3.093906
  C      -8.415145     -1.180465      3.207085
  C      -8.168888     -0.393925      2.073145
  C      -7.605772      0.879203      2.190450
  C      -7.251179      1.380716      3.441839
  C      -7.502931      0.610811      4.585320
  C      -7.197927      1.121788      5.951819
  O      -7.947228      0.871199      6.908434
  N      -6.041489      1.863004      6.094223
  C      -5.858467      2.604118      7.210015
  C      -8.098904     -0.649296      4.460829
  H      -4.572962     -4.855831      8.851133
  H      -4.586685     -3.087177      9.024583
  H      -5.559150     -4.093185     10.124620
  H      -7.019994     -4.805065      8.213243
  H      -7.027253     -3.044175      8.386430
  H      -6.300590     -5.820813      6.155185
  H      -5.554831     -5.562282      3.799508
  H      -4.813119     -3.319750      2.964118
  H      -2.697168     -1.400514      6.118865
  H      -5.526789     -1.647244      6.858667
  H      -2.176615      7.526712     -1.210262
  H      -3.447576      6.460787     -0.559730
  H      -3.757329      8.199592     -0.738616
  H      -1.679414      6.962811      1.177959
  H      -2.002757      8.693690      1.006205
  H      -4.061564      9.695728      1.923672
  H      -5.945040      9.497607      3.533778
  H      -6.542745      7.266539      4.489646
  H      -2.824778      5.576524      4.810871
  H      -3.315235      5.476351      2.274842
  H     -11.086105     -1.914372      2.770923
  H     -10.680253     -2.211350      4.473413
  H     -10.934186     -3.586355      3.369663
  H      -8.883026     -2.932499      2.068866
  H      -8.483667     -3.244276      3.762869
  H      -8.416770     -0.790989      1.085103
  H      -7.432304      1.480939      1.295807
  H      -6.819384      2.377152      3.551041
  H      -6.668868      2.934621      7.872158
  H      -8.289383     -1.228714      5.367100
  N      -3.315925      1.637087      3.304436
  H      -3.415782      2.466595      2.714113
  H      -3.922264      0.875461      2.943467
  H      -2.349329      1.314045      3.225860
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409309853157
  N      -2.654400      0.715550      6.477696
  Mo     -3.945346      2.060421      5.392764
  N      -4.607654      2.938885      7.253400
  C      -4.142441      3.955304      8.162094
  C      -2.924973      3.483060      8.961820
  N      -1.859863      2.980086      8.124000
  C      -1.330637      1.663077      8.366637
  C      -1.368689      0.734365      7.142764
  C      -1.067946      3.933493      7.395156
  C      -1.066312      3.763953      5.851805
  N      -2.383670      3.529387      5.302105
  H      -0.594104      1.050839      6.423342
  H      -1.097904     -0.287613      7.465270
  H      -0.276190      1.701159      8.721471
  H      -1.925035      1.202591      9.168497
  H      -0.625490      4.675807      5.409092
  H      -0.417599      2.922583      5.569224
  H      -1.460851      4.937837      7.616324
  H      -0.006192      3.920619      7.725881
  H      -4.946448      4.252735      8.859631
  H      -3.873239      4.858512      7.582117
  H      -3.244448      2.669000      9.627288
  H      -2.589126      4.320715      9.610081
  C      -5.166606     -3.964678      9.128272
  C      -6.352807     -3.917188      8.155509
  C      -5.911221     -3.778306      6.719653
  C      -5.886323     -4.879109      5.853183
  C      -5.471247     -4.741689      4.524062
  C      -5.076091     -3.497844      4.039581
  C      -5.077801     -2.387356      4.896544
  C      -4.737572     -1.039114      4.348486
  O      -4.876698     -0.790858      3.141921
  N      -4.229872     -0.110731      5.238798
  C      -3.166171     -0.410455      6.025120
  C      -5.491663     -2.536631      6.226432
  C      -2.965365      7.571453     -0.439257
  C      -2.438857      7.765546      0.989939
  C      -3.531512      7.643175      2.022648
  C      -4.270854      8.761705      2.428558
  C      -5.328336      8.630514      3.333088
  C      -5.665516      7.378638      3.843592
  C      -4.921509      6.249673      3.472290
  C      -5.339211      4.903350      4.002493
  O      -6.527088      4.571955      3.944141
  N      -4.374056      4.077385      4.533704
  C      -3.126784      4.508515      4.834434
  C      -3.863959      6.394097      2.563951
  C     -10.592444     -2.557804      3.461925
  C      -9.101860     -2.573967      3.101264
  C      -8.465009     -1.209771      3.198498
  C      -8.206997     -0.439341      2.056284
  C      -7.621718      0.824806      2.159588
  C      -7.256447      1.332858      3.405220
  C      -7.517911      0.578324      4.556836
  C      -7.201517      1.096998      5.917941
  O      -7.968368      0.892776      6.871729
  N      -6.047447      1.845209      6.046391
  C      -5.873424      2.614423      7.144955
  C      -8.137009     -0.671713      4.446492
  H      -4.508799     -4.816450      8.901220
  H      -4.565567     -3.046559      9.053925
  H      -5.511716     -4.063029     10.167554
  H      -6.957963     -4.830445      8.264023
  H      -7.004473     -3.068289      8.417415
  H      -6.210685     -5.855460      6.222071
  H      -5.469512     -5.610421      3.863135
  H      -4.780191     -3.362275      2.998616
  H      -2.726919     -1.411742      6.137054
  H      -5.536235     -1.655080      6.869359
  H      -2.153019      7.661639     -1.174945
  H      -3.425062      6.579085     -0.554940
  H      -3.731007      8.323438     -0.678919
  H      -1.655355      7.018352      1.194144
  H      -1.965040      8.756161      1.074222
  H      -4.017423      9.745768      2.026258
  H      -5.895207      9.512299      3.637600
  H      -6.504116      7.258888      4.530903
  H      -2.802425      5.558402      4.785380
  H      -3.295139      5.513925      2.252141
  H     -11.151986     -1.897796      2.782836
  H     -10.743490     -2.186378      4.485916
  H     -11.026690     -3.566408      3.395916
  H      -8.971956     -2.963329      2.079275
  H      -8.568258     -3.266047      3.773080
  H      -8.463529     -0.841794      1.072650
  H      -7.440472      1.414569      1.258529
  H      -6.809729      2.323524      3.505390
  H      -6.689564      2.955681      7.794680
  H      -8.336778     -1.238870      5.358354
  N      -3.314676      1.600700      3.268408
  H      -3.402612      2.425223      2.669625
  H      -3.926564      0.838457      2.915199
  H      -2.350200      1.265983      3.199811
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.408717054729
  N      -2.630735      0.704156      6.503568
  Mo     -3.941973      2.051380      5.445573
  N      -4.582657      2.915707      7.319518
  C      -4.107120      3.923240      8.233460
  C      -2.877630      3.447039      9.012903
  N      -1.821561      2.955162      8.154937
  C      -1.284423      1.638927      8.378745
  C      -1.337446      0.718820      7.150029
  C      -1.043483      3.916167      7.418890
  C      -1.065065      3.762452      5.872934
  N      -2.389462      3.528409      5.342974
  H      -0.570217      1.037429      6.422536
  H      -1.063078     -0.305291      7.464143
  H      -0.225193      1.678432      8.718290
  H      -1.864860      1.169357      9.185613
  H      -0.634052      4.680683      5.433602
  H      -0.416795      2.926602      5.571632
  H      -1.432689      4.917989      7.656926
  H       0.023831      3.900015      7.731118
  H      -4.904799      4.213622      8.941023
  H      -3.842473      4.832542      7.661043
  H      -3.184025      2.626613      9.676893
  H      -2.534771      4.280836      9.662447
  C      -5.192127     -3.969047      9.107313
  C      -6.401869     -3.859670      8.168627
  C      -5.994415     -3.730962      6.722549
  C      -6.046920     -4.822095      5.845504
  C      -5.652078     -4.693012      4.509032
  C      -5.199442     -3.467487      4.028389
  C      -5.124712     -2.367343      4.895990
  C      -4.708270     -1.037507      4.359130
  O      -4.893391     -0.741420      3.169710
  N      -4.207600     -0.119896      5.264818
  C      -3.144581     -0.420786      6.047205
  C      -5.524476     -2.507250      6.230993
  C      -3.066369      7.461897     -0.490543
  C      -2.517679      7.693077      0.924641
  C      -3.592949      7.586987      1.977224
  C      -4.333758      8.710403      2.367017
  C      -5.378488      8.594798      3.288337
  C      -5.700024      7.353462      3.832312
  C      -4.952788      6.220071      3.479977
  C      -5.362359      4.891922      4.058797
  O      -6.552299      4.561011      4.036462
  N      -4.390413      4.068716      4.587613
  C      -3.138926      4.501941      4.877201
  C      -3.909051      6.349079      2.552858
  C     -10.408851     -2.601395      3.378956
  C      -8.915887     -2.537189      3.028311
  C      -8.346793     -1.145030      3.156946
  C      -8.119648     -0.340863      2.031218
  C      -7.594087      0.947221      2.162393
  C      -7.256882      1.446912      3.419387
  C      -7.492335      0.660134      4.554599
  C      -7.209490      1.169543      5.926268
  O      -7.933283      0.854808      6.883503
  N      -6.045511      1.893351      6.088719
  C      -5.851348      2.598903      7.224015
  C      -8.050033     -0.616376      4.416446
  H      -4.582731     -4.850574      8.859054
  H      -4.547799     -3.081013      9.021738
  H      -5.513251     -4.057107     10.155321
  H      -7.044971     -4.744558      8.290948
  H      -7.005818     -2.983017      8.452555
  H      -6.414499     -5.784165      6.211643
  H      -5.707719     -5.554521      3.841127
  H      -4.910302     -3.339185      2.985073
  H      -2.696218     -1.419703      6.140515
  H      -5.504617     -1.634118      6.886415
  H      -2.267081      7.537634     -1.241943
  H      -3.523646      6.465224     -0.574366
  H      -3.839330      8.204698     -0.735296
  H      -1.724535      6.957575      1.133836
  H      -2.051207      8.689335      0.978270
  H      -4.091861      9.685791      1.937383
  H      -5.947277      9.479845      3.579400
  H      -6.528079      7.243302      4.533586
  H      -2.814671      5.551685      4.819826
  H      -3.341507      5.464372      2.252625
  H     -10.994171     -1.954214      2.709289
  H     -10.581488     -2.257795      4.409281
  H     -10.794485     -3.627616      3.290345
  H      -8.761324     -2.897817      1.999213
  H      -8.355103     -3.216720      3.690842
  H      -8.352997     -0.736087      1.038830
  H      -7.434699      1.562208      1.274102
  H      -6.851941      2.453857      3.537798
  H      -6.657364      2.934676      7.888610
  H      -8.227158     -1.208580      5.317566
  N      -3.337051      1.612283      3.307108
  H      -3.442259      2.443257      2.719922
  H      -3.946710      0.854830      2.950128
  H      -2.374504      1.287954      3.217151
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409726483506
  N      -2.627813      0.720698      6.486224
  Mo     -3.945433      2.067545      5.435853
  N      -4.592033      2.917661      7.312585
  C      -4.123072      3.924848      8.229959
  C      -2.891759      3.452742      9.009110
  N      -1.831270      2.970037      8.152478
  C      -1.288601      1.654589      8.369959
  C      -1.335249      0.740193      7.135889
  C      -1.056846      3.938136      7.423229
  C      -1.077882      3.792537      5.877097
  N      -2.400828      3.554115      5.345037
  H      -0.569067      1.066811      6.411464
  H      -1.054932     -0.283452      7.445148
  H      -0.229849      1.696882      8.711283
  H      -1.868122      1.178352      9.173547
  H      -0.652171      4.715272      5.442033
  H      -0.425416      2.961748      5.571801
  H      -1.449722      4.937201      7.667215
  H       0.010394      3.924029      7.735648
  H      -4.921959      4.207873      8.939172
  H      -3.864791      4.837442      7.659887
  H      -3.194727      2.628051      9.669198
  H      -2.555300      4.286054      9.662703
  C      -5.180996     -3.965507      9.096390
  C      -6.373936     -3.888774      8.133816
  C      -5.942307     -3.750458      6.695150
  C      -5.952941     -4.843763      5.819058
  C      -5.543636     -4.705467      4.488192
  C      -5.117980     -3.468713      4.011857
  C      -5.083237     -2.366183      4.878517
  C      -4.702828     -1.025060      4.341908
  O      -4.862530     -0.748736      3.144028
  N      -4.203427     -0.103642      5.245192
  C      -3.136693     -0.403754      6.024905
  C      -5.494991     -2.515595      6.209085
  C      -2.991170      7.437612     -0.465549
  C      -2.471345      7.680999      0.958465
  C      -3.567740      7.585891      1.990118
  C      -4.315592      8.713177      2.354645
  C      -5.377971      8.606396      3.256580
  C      -5.711214      7.370194      3.805927
  C      -4.958296      6.233609      3.477785
  C      -5.373215      4.907218      4.057092
  O      -6.563389      4.579579      4.032455
  N      -4.400739      4.085709      4.585933
  C      -3.152829      4.524653      4.876643
  C      -3.896099      6.353767      2.570965
  C     -10.536880     -2.544404      3.408837
  C      -9.041110     -2.542101      3.066369
  C      -8.419787     -1.172654      3.189272
  C      -8.163843     -0.382667      2.059935
  C      -7.590616      0.885149      2.185089
  C      -7.236875      1.377859      3.440146
  C      -7.498561      0.604744      4.579294
  C      -7.195513      1.108712      5.948997
  O      -7.947391      0.855856      6.903030
  N      -6.038318      1.847834      6.096450
  C      -5.857649      2.589192      7.212496
  C      -8.103037     -0.650481      4.446648
  H      -4.543772     -4.830927      8.861999
  H      -4.559487     -3.061078      9.021664
  H      -5.520389     -4.060216     10.137946
  H      -6.995535     -4.790600      8.244333
  H      -7.006260     -3.028436      8.405617
  H      -6.301181     -5.814358      6.181298
  H      -5.569412     -5.568221      3.819988
  H      -4.822458     -3.332794      2.970913
  H      -2.684192     -1.401456      6.113904
  H      -5.511064     -1.640329      6.861616
  H      -2.175835      7.503017     -1.200524
  H      -3.450130      6.441689     -0.548955
  H      -3.756121      8.180500     -0.734065
  H      -1.683949      6.946076      1.190276
  H      -2.004234      8.676888      1.012684
  H      -4.064903      9.684637      1.921174
  H      -5.951572      9.494482      3.528375
  H      -6.552941      7.267938      4.492138
  H      -2.834148      5.576079      4.819212
  H      -3.322343      5.466034      2.291432
  H     -11.093572     -1.879724      2.731995
  H     -10.701945     -2.187580      4.435879
  H     -10.961698     -3.555596      3.324766
  H      -8.895269     -2.915928      2.040798
  H      -8.510841     -3.238348      3.736371
  H      -8.411882     -0.772808      1.069222
  H      -7.409394      1.489671      1.293889
  H      -6.798007      2.370463      3.555585
  H      -6.669254      2.918386      7.873970
  H      -8.300709     -1.232835      5.349439
  N      -3.336226      1.642873      3.297158
  H      -3.452274      2.473561      2.711302
  H      -3.939612      0.876701      2.940004
  H      -2.366446      1.331616      3.204968
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409698642614
  N      -2.644171      0.703550      6.485678
  Mo     -3.934047      2.043381      5.391971
  N      -4.595934      2.931567      7.249957
  C      -4.129840      3.951737      8.154169
  C      -2.913636      3.481913      8.957340
  N      -1.848627      2.972998      8.122467
  C      -1.322617      1.656252      8.371873
  C      -1.359696      0.722931      7.152066
  C      -1.054786      3.920863      7.387847
  C      -1.051525      3.742395      5.845298
  N      -2.368707      3.508360      5.294638
  H      -0.583009      1.034973      6.432796
  H      -1.091730     -0.298417      7.479426
  H      -0.269088      1.693365      8.729288
  H      -1.920414      1.200362      9.173814
  H      -0.607309      4.650375      5.398007
  H      -0.404772      2.897652      5.568216
  H      -1.446519      4.926961      7.602941
  H       0.006785      3.908848      7.719342
  H      -4.934225      4.254459      8.848966
  H      -3.857704      4.851374      7.569994
  H      -3.234366      2.671832      9.627132
  H      -2.577178      4.322627      9.601332
  C      -5.181427     -3.947824      9.149730
  C      -6.377806     -3.879343      8.190202
  C      -5.947704     -3.758081      6.749719
  C      -5.951669     -4.863675      5.889056
  C      -5.542700     -4.741647      4.556533
  C      -5.124084     -3.509059      4.062998
  C      -5.096516     -2.394390      4.914132
  C      -4.724532     -1.057526      4.359347
  O      -4.885053     -0.799052      3.157675
  N      -4.217092     -0.127394      5.247961
  C      -3.157375     -0.424479      6.039240
  C      -5.507429     -2.527813      6.246689
  C      -3.040869      7.600891     -0.449450
  C      -2.485175      7.778428      0.970785
  C      -3.556930      7.646179      2.023874
  C      -4.286355      8.761342      2.456305
  C      -5.326353      8.621822      3.379550
  C      -5.655614      7.365009      3.882985
  C      -4.920218      6.239271      3.486337
  C      -5.331020      4.887754      4.010030
  O      -6.517604      4.550942      3.951296
  N      -4.361716      4.059549      4.532521
  C      -3.113102      4.489825      4.834424
  C      -3.880581      6.391853      2.558406
  C     -10.532822     -2.572840      3.416174
  C      -9.039894     -2.570688      3.063453
  C      -8.420040     -1.198669      3.166013
  C      -8.164209     -0.424192      2.025976
  C      -7.595148      0.847294      2.133818
  C      -7.243500      1.358690      3.381946
  C      -7.502958      0.599982      4.531241
  C      -7.200511      1.121994      5.894004
  O      -7.959163      0.890910      6.848154
  N      -6.041734      1.859875      6.033812
  C      -5.862939      2.612923      7.141606
  C      -8.105725     -0.657772      4.416269
  H      -4.545996     -4.815994      8.920898
  H      -4.560125     -3.044226      9.061839
  H      -5.516424     -4.031387     10.193643
  H      -7.002114     -4.777910      8.310788
  H      -7.006840     -3.014213      8.454156
  H      -6.293391     -5.831272      6.265349
  H      -5.563157     -5.613670      3.900301
  H      -4.829821     -3.385996      3.020202
  H      -2.719493     -1.425610      6.156453
  H      -5.529244     -1.642689      6.885854
  H      -2.244030      7.701297     -1.200595
  H      -3.501558      6.609294     -0.567723
  H      -3.812271      8.354554     -0.664066
  H      -1.698864      7.027976      1.150894
  H      -2.008161      8.767414      1.056399
  H      -4.039581      9.749317      2.059501
  H      -5.886076      9.500954      3.704280
  H      -6.481212      7.239625      4.584859
  H      -2.788997      5.539896      4.790788
  H      -3.319967      5.514013      2.226187
  H     -11.096178     -1.918122      2.735119
  H     -10.693370     -2.204836      4.439957
  H     -10.955237     -3.586151      3.346368
  H      -8.900196     -2.956807      2.041533
  H      -8.502388     -3.257923      3.737422
  H      -8.409669     -0.828978      1.040458
  H      -7.415536      1.439909      1.234291
  H      -6.809241      2.354833      3.485407
  H      -6.677790      2.959131      7.790252
  H      -8.303600     -1.228236      5.326682
  N      -3.314642      1.573023      3.266416
  H      -3.402707      2.394186      2.662964
  H      -3.928003      0.811043      2.919279
  H      -2.351623      1.236040      3.195088
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409759409166
  N      -2.630776      0.710057      6.482605
  Mo     -3.939120      2.050738      5.410778
  N      -4.591204      2.914758      7.280960
  C      -4.124493      3.931032      8.189619
  C      -2.896726      3.465577      8.978094
  N      -1.834599      2.970993      8.130327
  C      -1.297413      1.655982      8.363805
  C      -1.340964      0.730770      7.137961
  C      -1.053612      3.929162      7.394960
  C      -1.063705      3.764172      5.850665
  N      -2.384410      3.526431      5.311238
  H      -0.570956      1.049320      6.414219
  H      -1.065829     -0.291277      7.457081
  H      -0.240387      1.697754      8.710413
  H      -1.883237      1.189834      9.168699
  H      -0.629795      4.679168      5.407505
  H      -0.413806      2.926374      5.560117
  H      -1.447974      4.931426      7.622858
  H       0.011324      3.919168      7.715572
  H      -4.925398      4.222319      8.893242
  H      -3.863816      4.837357      7.610574
  H      -3.204032      2.648814      9.646030
  H      -2.560862      4.305122      9.623919
  C      -5.181688     -3.933392      9.137467
  C      -6.376198     -3.872377      8.175382
  C      -5.945101     -3.749996      6.735182
  C      -5.952712     -4.853554      5.872014
  C      -5.542689     -4.730013      4.539901
  C      -5.119053     -3.498041      4.049414
  C      -5.087440     -2.385376      4.903145
  C      -4.708838     -1.049420      4.351844
  O      -4.869510     -0.786329      3.151115
  N      -4.203761     -0.120985      5.243871
  C      -3.140766     -0.417194      6.030146
  C      -5.500315     -2.520020      6.234934
  C      -3.012730      7.516738     -0.444928
  C      -2.478932      7.727583      0.979121
  C      -3.565931      7.613978      2.018749
  C      -4.306685      8.735358      2.414495
  C      -5.360105      8.612367      3.324831
  C      -5.691609      7.365798      3.851507
  C      -4.945793      6.234448      3.491349
  C      -5.358169      4.895706      4.043787
  O      -6.546750      4.563621      4.005608
  N      -4.385456      4.069629      4.563265
  C      -3.135615      4.503634      4.854265
  C      -3.892385      6.370715      2.576634
  C     -10.538316     -2.549028      3.390293
  C      -9.042759     -2.551561      3.047736
  C      -8.417758     -1.183228      3.165400
  C      -8.156820     -0.399113      2.033120
  C      -7.581848      0.868438      2.153889
  C      -7.230811      1.366526      3.407571
  C      -7.496587      0.598781      4.549418
  C      -7.195733      1.108225      5.917412
  O      -7.951148      0.862503      6.870461
  N      -6.036905      1.844632      6.064120
  C      -5.857533      2.590866      7.176704
  C      -8.103208     -0.655827      4.421231
  H      -4.541657     -4.799064      8.911950
  H      -4.564058     -3.027318      9.050384
  H      -5.519016     -4.016931     10.180638
  H      -6.995105     -4.774618      8.296667
  H      -7.010844     -3.010698      8.437330
  H      -6.298567     -5.820674      6.245684
  H      -5.565965     -5.600590      3.881833
  H      -4.822780     -3.373940      3.007240
  H      -2.693491     -1.415834      6.133291
  H      -5.518977     -1.636839      6.876728
  H      -2.204579      7.599589     -1.186059
  H      -3.471930      6.522642     -0.546837
  H      -3.780598      8.265083     -0.688843
  H      -1.692321      6.984839      1.187522
  H      -2.007390      8.720320      1.050280
  H      -4.057594      9.715145      1.999241
  H      -5.928194      9.496142      3.621167
  H      -6.526845      7.251947      4.543844
  H      -2.815363      5.554969      4.806638
  H      -3.323247      5.487857      2.273258
  H     -11.093516     -1.885789      2.710798
  H     -10.703077     -2.188037      4.415915
  H     -10.965481     -3.559534      3.309854
  H      -8.897905     -2.929828      2.023632
  H      -8.513716     -3.246573      3.720140
  H      -8.402650     -0.793467      1.043503
  H      -7.397464      1.468547      1.260331
  H      -6.791644      2.359373      3.520475
  H      -6.671079      2.929364      7.831086
  H      -8.304514     -1.233822      5.326079
  N      -3.350670      1.610506      3.269019
  H      -3.474207      2.436545      2.678379
  H      -3.953484      0.838670      2.923895
  H      -2.380811      1.301803      3.171860
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409733051485
  N      -2.610789      0.714355      6.483370
  Mo     -3.927459      2.058079      5.426162
  N      -4.576150      2.915595      7.301567
  C      -4.107220      3.926767      8.214080
  C      -2.878202      3.457021      8.997911
  N      -1.816044      2.968903      8.147185
  C      -1.278202      1.652397      8.370122
  C      -1.320837      0.735386      7.138005
  C      -1.038555      3.932018      7.414970
  C      -1.057333      3.779779      5.869650
  N      -2.379686      3.541986      5.334853
  H      -0.552017      1.060557      6.415733
  H      -1.041375     -0.287564      7.450293
  H      -0.221061      1.692165      8.716618
  H      -1.863454      1.179649      9.171625
  H      -0.628577      4.699473      5.431138
  H      -0.406321      2.946121      5.569220
  H      -1.429538      4.932902      7.654511
  H       0.028235      3.917197      7.728967
  H      -4.906212      4.214730      8.921200
  H      -3.847116      4.835852      7.639083
  H      -3.183576      2.636122      9.661666
  H      -2.542992      4.293478      9.648008
  C      -5.251544     -3.961322      9.121091
  C      -6.427723     -3.871940      8.138691
  C      -5.970462     -3.743736      6.707367
  C      -5.979388     -4.840614      5.835591
  C      -5.555712     -4.710408      4.508610
  C      -5.117944     -3.478199      4.031803
  C      -5.082171     -2.372916      4.894912
  C      -4.698553     -1.035667      4.352389
  O      -4.852841     -0.767316      3.152067
  N      -4.188216     -0.112077      5.247195
  C      -3.120997     -0.411395      6.026400
  C      -5.506545     -2.514519      6.222442
  C      -3.052680      7.474442     -0.473378
  C      -2.510361      7.704897      0.944349
  C      -3.589934      7.599110      1.992473
  C      -4.333056      8.722134      2.379404
  C      -5.381234      8.605387      3.296371
  C      -5.704709      7.363731      3.839692
  C      -4.955109      6.231738      3.490762
  C      -5.359314      4.896728      4.060135
  O      -6.547304      4.561057      4.035661
  N      -4.380717      4.075364      4.579673
  C      -3.132774      4.514994      4.873088
  C      -3.907953      6.361466      2.567208
  C     -10.509502     -2.548141      3.388369
  C      -9.010023     -2.548300      3.062656
  C      -8.391087     -1.177338      3.182472
  C      -8.127620     -0.392509      2.051115
  C      -7.560356      0.878636      2.174438
  C      -7.219065      1.378926      3.429853
  C      -7.484301      0.608861      4.570312
  C      -7.185127      1.115347      5.939139
  O      -7.939437      0.866624      6.891916
  N      -6.027348      1.852216      6.086157
  C      -5.842590      2.589634      7.203194
  C      -8.084722     -0.648278      4.439409
  H      -4.621835     -4.835619      8.899719
  H      -4.617726     -3.065053      9.053085
  H      -5.608864     -4.047925     10.157378
  H      -7.062515     -4.765417      8.240487
  H      -7.053060     -3.002760      8.398197
  H      -6.339957     -5.806768      6.197766
  H      -5.583142     -5.574789      3.842573
  H      -4.816678     -3.346897      2.991956
  H      -2.671175     -1.409913      6.120188
  H      -5.527526     -1.635587      6.870122
  H      -2.249350      7.548899     -1.220579
  H      -3.510820      6.478344     -0.559173
  H      -3.823409      8.218190     -0.722264
  H      -1.719049      6.968253      1.156607
  H      -2.042858      8.700515      1.000593
  H      -4.090691      9.698028      1.951205
  H      -5.951847      9.490094      3.584969
  H      -6.536081      7.255616      4.537526
  H      -2.816234      5.567078      4.822029
  H      -3.338769      5.476718      2.270259
  H     -11.059093     -1.889088      2.700362
  H     -10.686240     -2.183515      4.410697
  H     -10.933205     -3.560054      3.307434
  H      -8.852714     -2.929998      2.041728
  H      -8.487711     -3.239681      3.744331
  H      -8.365637     -0.788265      1.060128
  H      -7.374794      1.479261      1.281480
  H      -6.788539      2.375276      3.545410
  H      -6.653033      2.921821      7.864343
  H      -8.284644     -1.228411      5.343241
  N      -3.329603      1.626331      3.286123
  H      -3.468271      2.446400      2.690158
  H      -3.916975      0.841940      2.943359
  H      -2.353241      1.336318      3.188212
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409772680429
  N      -2.617467      0.710224      6.478825
  Mo     -3.930149      2.049785      5.410554
  N      -4.581831      2.909692      7.283211
  C      -4.116128      3.925976      8.192267
  C      -2.886852      3.462366      8.979469
  N      -1.824107      2.970462      8.131213
  C      -1.285647      1.655515      8.361827
  C      -1.327751      0.732590      7.134219
  C      -1.045198      3.930320      7.396044
  C      -1.057457      3.768018      5.851532
  N      -2.378398      3.528953      5.313296
  H      -0.558242      1.053701      6.411036
  H      -1.050264     -0.289356      7.451523
  H      -0.228718      1.697674      8.708737
  H      -1.871159      1.186928      9.165548
  H      -0.625742      4.684559      5.409385
  H      -0.406487      2.931895      5.558523
  H      -1.439642      4.931944      7.626632
  H       0.020320      3.920274      7.714716
  H      -4.916831      4.215271      8.896937
  H      -3.857603      4.833222      7.613663
  H      -3.191820      2.644741      9.647418
  H      -2.552394      4.302432      9.625314
  C      -5.222798     -3.930732      9.141744
  C      -6.407566     -3.855594      8.168620
  C      -5.962522     -3.739038      6.732277
  C      -5.974948     -4.843456      5.870194
  C      -5.556395     -4.725046      4.540356
  C      -5.120497     -3.497094      4.050736
  C      -5.083463     -2.383882      4.903546
  C      -4.697421     -1.051165      4.350647
  O      -4.856684     -0.789449      3.149404
  N      -4.190575     -0.121961      5.241164
  C      -3.126757     -0.417468      6.026288
  C      -5.502928     -2.513722      6.233774
  C      -3.032430      7.515462     -0.447660
  C      -2.494271      7.729959      0.974187
  C      -3.577311      7.614623      2.017727
  C      -4.319467      8.734605      2.414955
  C      -5.369912      8.609789      3.328392
  C      -5.696961      7.362829      3.857048
  C      -4.949286      6.233118      3.496086
  C      -5.356958      4.893266      4.049989
  O      -6.545265      4.559393      4.017903
  N      -4.380872      4.068626      4.566476
  C      -3.131674      4.505023      4.857558
  C      -3.899068      6.371121      2.577723
  C     -10.525246     -2.554126      3.386595
  C      -9.028709     -2.557025      3.048015
  C      -8.404504     -1.188330      3.166098
  C      -8.141082     -0.404824      2.033956
  C      -7.567245      0.863314      2.155367
  C      -7.219614      1.362265      3.409615
  C      -7.486690      0.594507      4.551206
  C      -7.186541      1.103145      5.919500
  O      -7.941701      0.856524      6.872439
  N      -6.028099      1.839819      6.066340
  C      -5.847983      2.584434      7.179798
  C      -8.092816     -0.660188      4.422254
  H      -4.591197     -4.804178      8.922527
  H      -4.593630     -3.032232      9.060199
  H      -5.570824     -4.009735     10.181755
  H      -7.038132     -4.750428      8.284363
  H      -7.034269     -2.986393      8.424754
  H      -6.332104     -5.806882      6.242779
  H      -5.584269     -5.595908      3.882842
  H      -4.820002     -3.376022      3.009415
  H      -2.678083     -1.415694      6.127889
  H      -5.518676     -1.629469      6.874258
  H      -2.226961      7.598690     -1.191654
  H      -3.489886      6.520226     -0.546217
  H      -3.802705      8.261743     -0.690299
  H      -1.704683      6.989901      1.180914
  H      -2.025499      8.724218      1.042344
  H      -4.074082      9.714675      1.998165
  H      -5.939346      9.492397      3.625621
  H      -6.530072      7.248027      4.551783
  H      -2.813806      5.557069      4.810799
  H      -3.329399      5.489089      2.273122
  H     -11.078701     -1.891674      2.704928
  H     -10.692607     -2.191902      4.411356
  H     -10.952255     -3.564704      3.306305
  H      -8.881157     -2.936244      2.024679
  H      -8.501745     -3.251428      3.722794
  H      -8.384252     -0.799769      1.043923
  H      -7.381333      1.463008      1.261853
  H      -6.782614      2.355953      3.523397
  H      -6.661257      2.921065      7.835431
  H      -8.294940     -1.238223      5.326871
  N      -3.346737      1.614848      3.266286
  H      -3.486906      2.437112      2.673941
  H      -3.938470      0.832566      2.925133
  H      -2.371753      1.323316      3.164150
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409779307822
  N      -2.612599      0.708003      6.475212
  Mo     -3.926370      2.045023      5.403978
  N      -4.577243      2.904262      7.277271
  C      -4.112589      3.923278      8.183977
  C      -2.881820      3.463634      8.971167
  N      -1.819255      2.970685      8.123202
  C      -1.280207      1.656375      8.356019
  C      -1.322616      0.731471      7.129992
  C      -1.041011      3.929186      7.385527
  C      -1.052647      3.762779      5.841362
  N      -2.373610      3.522879      5.303191
  H      -0.553456      1.051446      6.405983
  H      -1.045005     -0.289993      7.448786
  H      -0.223143      1.699507      8.702424
  H      -1.865270      1.189038      9.160786
  H      -0.620596      4.678190      5.397212
  H      -0.401815      2.925903      5.550480
  H      -1.436520      4.931081      7.613106
  H       0.024461      3.921143      7.704509
  H      -4.913281      4.212727      8.888615
  H      -3.856213      4.829756      7.603171
  H      -3.185004      2.647498      9.641746
  H      -2.547797      4.305909      9.614341
  C      -5.240626     -3.914009      9.155546
  C      -6.421166     -3.840900      8.177151
  C      -5.970164     -3.732600      6.742024
  C      -5.981791     -4.841310      5.885466
  C      -5.557696     -4.730674      4.556686
  C      -5.117535     -3.506105      4.062419
  C      -5.081578     -2.388641      4.909735
  C      -4.692649     -1.058942      4.351622
  O      -4.849382     -0.802371      3.148901
  N      -4.184894     -0.127203      5.238718
  C      -3.121828     -0.420734      6.025340
  C      -5.505963     -2.510856      6.239084
  C      -3.038974      7.530294     -0.437457
  C      -2.499297      7.740231      0.984501
  C      -3.581031      7.620411      2.028884
  C      -4.323453      8.738448      2.431034
  C      -5.372577      8.609653      3.345451
  C      -5.698119      7.360583      3.870048
  C      -4.950296      6.232668      3.503830
  C      -5.356175      4.890614      4.053420
  O      -6.543856      4.554729      4.019313
  N      -4.378515      4.064966      4.564678
  C      -3.128513      4.500586      4.853273
  C      -3.901273      6.374666      2.584763
  C     -10.522260     -2.555928      3.378454
  C      -9.025695     -2.560855      3.040014
  C      -8.399572     -1.193065      3.158327
  C      -8.133828     -0.410241      2.026279
  C      -7.558256      0.857079      2.147950
  C      -7.211129      1.355824      3.402420
  C      -7.480580      0.588771      4.543949
  C      -7.181184      1.097378      5.912484
  O      -7.936753      0.850484      6.865073
  N      -6.022608      1.833749      6.060001
  C      -5.843268      2.578867      7.173218
  C      -8.088357     -0.665092      4.414680
  H      -4.610195     -4.789970      8.943104
  H      -4.609049     -3.017313      9.072335
  H      -5.593165     -3.987237     10.194454
  H      -7.054345     -4.733665      8.294657
  H      -7.046911     -2.968982      8.426306
  H      -6.342424     -5.802054      6.261604
  H      -5.584556     -5.604927      3.903646
  H      -4.812809     -3.391004      3.021655
  H      -2.673154     -1.418703      6.129569
  H      -5.521763     -1.623385      6.875087
  H      -2.234535      7.617333     -1.182134
  H      -3.495229      6.534820     -0.539160
  H      -3.810526      8.276458     -0.676372
  H      -1.708888      7.000060      1.187659
  H      -2.031205      8.734607      1.055539
  H      -4.079246      9.720179      2.017474
  H      -5.942177      9.490809      3.646641
  H      -6.530294      7.242774      4.565412
  H      -2.811226      5.552962      4.809906
  H      -3.331139      5.494184      2.276472
  H     -11.074695     -1.892675      2.696727
  H     -10.689258     -2.193503      4.403205
  H     -10.950680     -3.565903      3.298064
  H      -8.878583     -2.940162      2.016643
  H      -8.499707     -3.256011      3.714750
  H      -8.376552     -0.805107      1.036107
  H      -7.370606      1.456278      1.254462
  H      -6.772821      2.348894      3.516553
  H      -6.657129      2.916690      7.827561
  H      -8.292387     -1.242508      5.319261
  N      -3.358697      1.611153      3.254875
  H      -3.511512      2.431834      2.663500
  H      -3.946287      0.823539      2.918902
  H      -2.381988      1.329210      3.144811
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409803922963
  N      -2.591086      0.700869      6.461891
  Mo     -3.910492      2.029877      5.383856
  N      -4.560892      2.882210      7.260447
  C      -4.100589      3.909265      8.160829
  C      -2.864262      3.463395      8.947369
  N      -1.800911      2.969799      8.100428
  C      -1.258930      1.657607      8.337888
  C      -1.300727      0.728314      7.115423
  C      -1.025831      3.925643      7.355867
  C      -1.036000      3.749299      5.812472
  N      -2.356923      3.506266      5.274788
  H      -0.532455      1.046257      6.389686
  H      -1.021632     -0.291662      7.437785
  H      -0.201605      1.704171      8.683215
  H      -1.842428      1.192225      9.144904
  H      -0.604095      4.662479      5.363606
  H      -0.384706      2.911378      5.526491
  H      -1.424852      4.927779      7.576224
  H       0.039680      3.923577      7.675102
  H      -4.901546      4.197325      8.865797
  H      -3.852355      4.814279      7.574069
  H      -3.160457      2.651083      9.625674
  H      -2.533153      4.312725      9.582648
  C      -5.301871     -3.857079      9.199486
  C      -6.468233     -3.781934      8.204478
  C      -5.998189     -3.703508      6.773543
  C      -6.015164     -4.826020      5.935232
  C      -5.574687     -4.743463      4.609698
  C      -5.114837     -3.532710      4.099609
  C      -5.074341     -2.401727      4.928700
  C      -4.671646     -1.084191      4.352334
  O      -4.824781     -0.843790      3.145645
  N      -4.159770     -0.143966      5.227548
  C      -3.098739     -0.431030      6.018312
  C      -5.512371     -2.496502      6.255741
  C      -3.064842      7.573340     -0.407046
  C      -2.519094      7.770801      1.014391
  C      -3.595526      7.636986      2.062526
  C      -4.339165      8.748645      2.479817
  C      -5.383359      8.607357      3.398027
  C      -5.702851      7.351956      3.911160
  C      -4.953932      6.230063      3.529152
  C      -5.352929      4.881316      4.066424
  O      -6.539647      4.541794      4.034996
  N      -4.369524      4.053256      4.560935
  C      -3.117572      4.487847      4.842073
  C      -3.909610      6.384591      2.606826
  C     -10.509100     -2.565844      3.346129
  C      -9.011800     -2.575656      3.010988
  C      -8.381262     -1.210154      3.131893
  C      -8.108551     -0.427734      2.001277
  C      -7.528749      0.837409      2.125679
  C      -7.184026      1.334060      3.381631
  C      -7.460334      0.567314      4.521833
  C      -7.162710      1.073269      5.891908
  O      -7.918771      0.823523      6.843476
  N      -6.004001      1.808952      6.041876
  C      -5.826548      2.555241      7.154596
  C      -8.072391     -0.684107      4.389626
  H      -4.682153     -4.745658      9.009065
  H      -4.655775     -2.971238      9.111062
  H      -5.669200     -3.908785     10.234544
  H      -7.116193     -4.663296      8.327530
  H      -7.084186     -2.897062      8.431395
  H      -6.392535     -5.775530      6.323275
  H      -5.604761     -5.628443      3.971419
  H      -4.798207     -3.438843      3.060269
  H      -2.648831     -1.427824      6.129158
  H      -5.522516     -1.598464      6.876838
  H      -2.264364      7.671355     -1.154632
  H      -3.517490      6.577074     -0.516873
  H      -3.840578      8.318740     -0.634530
  H      -1.725301      7.031245      1.206276
  H      -2.053917      8.765962      1.093120
  H      -4.099689      9.735341      2.075409
  H      -5.953899      9.483698      3.711248
  H      -6.531466      7.224758      4.609145
  H      -2.803223      5.541504      4.808984
  H      -3.338093      5.509060      2.287021
  H     -11.057656     -1.900300      2.663480
  H     -10.677106     -2.203332      4.370687
  H     -10.940875     -3.574263      3.264230
  H      -8.863700     -2.954608      1.987623
  H      -8.489572     -3.272932      3.686409
  H      -8.349204     -0.821139      1.010030
  H      -7.336065      1.436436      1.233136
  H      -6.742946      2.325542      3.498470
  H      -6.642076      2.895473      7.805720
  H      -8.281684     -1.261174      5.293184
  N      -3.395312      1.604967      3.218474
  H      -3.599907      2.417994      2.632163
  H      -3.961149      0.794468      2.899489
  H      -2.411385      1.365741      3.078819
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409819764725
  N      -2.569318      0.694305      6.449415
  Mo     -3.894742      2.015498      5.365407
  N      -4.545350      2.859228      7.245594
  C      -4.089434      3.893893      8.140102
  C      -2.847338      3.461923      8.925478
  N      -1.782933      2.968580      8.079209
  C      -1.237528      1.658680      8.320717
  C      -1.278534      0.725507      7.101480
  C      -1.011201      3.922192      7.328056
  C      -1.019908      3.736772      5.785314
  N      -2.340811      3.490751      5.248249
  H      -0.511247      1.041709      6.374037
  H      -0.997766     -0.293027      7.427048
  H      -0.179932      1.708873      8.664860
  H      -1.819210      1.194750      9.129862
  H      -0.588329      4.648000      5.332182
  H      -0.367994      2.898098      5.503777
  H      -1.413772      4.924376      7.541728
  H       0.054344      3.925970      7.647437
  H      -4.890670      4.180045      8.845585
  H      -3.849534      4.797685      7.547854
  H      -3.136143      2.653109      9.611111
  H      -2.519452      4.318070      9.553143
  C      -5.359554     -3.800081      9.240606
  C      -6.512009     -3.722877      8.229785
  C      -6.024129     -3.673699      6.803561
  C      -6.047065     -4.809191      5.983048
  C      -5.591445     -4.754026      4.661174
  C      -5.112388     -3.557228      4.136103
  C      -5.066657     -2.413546      4.947417
  C      -4.650634     -1.108226      4.353526
  O      -4.800360     -0.883654      3.143208
  N      -4.134573     -0.159882      5.216990
  C      -3.075221     -0.440570      6.011476
  C      -5.517247     -2.481568      6.271775
  C      -3.091451      7.610863     -0.378216
  C      -2.539177      7.797430      1.042181
  C      -3.609991      7.651094      2.094373
  C      -4.354314      8.756908      2.525723
  C      -5.393329      8.604426      3.448014
  C      -5.706988      7.343488      3.951119
  C      -4.957414      6.227139      3.554540
  C      -5.349864      4.872600      4.081126
  O      -6.535790      4.530034      4.053651
  N      -4.360942      4.042256      4.558981
  C      -3.107111      4.475929      4.832403
  C      -3.918140      6.392882      2.628524
  C     -10.496773     -2.573929      3.312294
  C      -8.998610     -2.588910      2.981146
  C      -8.363427     -1.225869      3.105174
  C      -8.083183     -0.443669      1.976294
  C      -7.498983      0.819156      2.103961
  C      -7.157073      1.313356      3.361640
  C      -7.440702      0.546669      4.500188
  C      -7.145138      1.049381      5.872046
  O      -7.901935      0.796514      6.822298
  N      -5.986232      1.784080      6.025052
  C      -5.810659      2.530799      7.137733
  C      -8.057231     -0.702119      4.364495
  H      -4.751116     -4.700700      9.071561
  H      -4.699043     -2.925371      9.147438
  H      -5.740788     -3.830584     10.271458
  H      -7.174545     -4.592628      8.357866
  H      -7.117617     -2.825691      8.435185
  H      -6.440811     -5.747341      6.382287
  H      -5.625353     -5.649076      4.037297
  H      -4.784832     -3.484044      3.098492
  H      -2.623814     -1.436101      6.128293
  H      -5.521369     -1.573618      6.878339
  H      -2.295134      7.718620     -1.128904
  H      -3.540952      6.613936     -0.494840
  H      -3.871073      8.355401     -0.594992
  H      -1.742183      7.058645      1.223460
  H      -2.076629      8.793284      1.127328
  H      -4.119378      9.747944      2.129342
  H      -5.964425      9.476342      3.772370
  H      -6.531827      7.207859      4.652005
  H      -2.795565      5.530700      4.809333
  H      -3.345729      5.521889      2.297969
  H     -11.040975     -1.905866      2.628600
  H     -10.666162     -2.211460      4.336640
  H     -10.932076     -3.580668      3.228511
  H      -8.849125     -2.967366      1.957796
  H      -8.480620     -3.288528      3.657389
  H      -8.321502     -0.835322      0.983802
  H      -7.300870      1.418197      1.212604
  H      -6.713146      2.303148      3.481576
  H      -6.627830      2.873091      7.785814
  H      -8.272141     -1.279008      5.266806
  N      -3.434434      1.599171      3.184738
  H      -3.692016      2.402587      2.606081
  H      -3.976568      0.766313      2.882091
  H      -2.445993      1.404227      3.013826
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409835667539
  N      -2.560412      0.691386      6.444117
  Mo     -3.888104      2.009851      5.357755
  N      -4.538766      2.851880      7.238623
  C      -4.084762      3.888953      8.131341
  C      -2.842222      3.460931      8.918170
  N      -1.776497      2.967257      8.074104
  C      -1.231323      1.657447      8.316644
  C      -1.270451      0.724035      7.097562
  C      -1.005170      3.919747      7.321467
  C      -1.014108      3.732748      5.778875
  N      -2.334843      3.485978      5.241458
  H      -0.502428      1.040448      6.370992
  H      -0.989047     -0.294179      7.423630
  H      -0.174194      1.707792      8.662329
  H      -1.814201      1.193487      9.124906
  H      -0.582764      4.643763      5.325082
  H      -0.361947      2.894141      5.497946
  H      -1.407290      4.922290      7.534477
  H       0.060507      3.923508      7.640392
  H      -4.886639      4.175435      8.835965
  H      -3.846102      4.791814      7.537133
  H      -3.129723      2.653433      9.605885
  H      -2.516202      4.319340      9.543683
  C      -5.376255     -3.786297      9.256652
  C      -6.524595     -3.696348      8.242352
  C      -6.033139     -3.659105      6.817007
  C      -6.063669     -4.799156      6.003000
  C      -5.605566     -4.755446      4.681546
  C      -5.117442     -3.565273      4.149896
  C      -5.064493     -2.417222      4.954556
  C      -4.641932     -1.117604      4.353383
  O      -4.790578     -0.898975      3.141835
  N      -4.123925     -0.165980      5.212178
  C      -3.065807     -0.444409      6.008149
  C      -5.516165     -2.474085      6.279061
  C      -3.104796      7.625083     -0.369761
  C      -2.548992      7.807593      1.049777
  C      -3.616825      7.656065      2.104250
  C      -4.361634      8.759369      2.541262
  C      -5.398172      8.602224      3.465517
  C      -5.708898      7.339059      3.964975
  C      -4.958798      6.225188      3.562653
  C      -5.347961      4.868020      4.084933
  O      -6.533494      4.523812      4.059903
  N      -4.356136      4.037211      4.556325
  C      -3.102519      4.471756      4.829863
  C      -3.921881      6.395624      2.634776
  C     -10.490868     -2.577668      3.294459
  C      -8.991562     -2.593638      2.968176
  C      -8.356442     -1.230811      3.094197
  C      -8.076253     -0.446965      1.966470
  C      -7.492666      0.815971      2.096033
  C      -7.151181      1.308478      3.354460
  C      -7.434013      0.539847      4.491925
  C      -7.137229      1.039875      5.864584
  O      -7.892484      0.784191      6.815369
  N      -5.978832      1.775427      6.017460
  C      -5.803814      2.522482      7.130073
  C      -8.050367     -0.708836      4.354279
  H      -4.780351     -4.696271      9.093019
  H      -4.702799     -2.921605      9.162494
  H      -5.761015     -3.807409     10.286431
  H      -7.199459     -4.556416      8.371690
  H      -7.118184     -2.790127      8.442979
  H      -6.465355     -5.731831      6.407134
  H      -5.644930     -5.654042      4.063108
  H      -4.788449     -3.500500      3.112179
  H      -2.614171     -1.439651      6.127204
  H      -5.513147     -1.562803      6.880562
  H      -2.310668      7.736700     -1.122205
  H      -3.553033      6.627851     -0.488630
  H      -3.886183      8.369127     -0.581854
  H      -1.750420      7.069393      1.226398
  H      -2.087717      8.803846      1.137139
  H      -4.129065      9.752120      2.147790
  H      -5.969746      9.472166      3.794308
  H      -6.532038      7.200176      4.667240
  H      -2.792596      5.527039      4.810490
  H      -3.349230      5.526394      2.299990
  H     -11.032577     -1.909455      2.608942
  H     -10.663133     -2.214834      4.318202
  H     -10.926501     -3.584180      3.209611
  H      -8.839001     -2.972385      1.945397
  H      -8.476455     -3.293373      3.646417
  H      -8.314192     -0.837177      0.973334
  H      -7.295038      1.416362      1.205485
  H      -6.708333      2.298512      3.476170
  H      -6.621556      2.864653      7.777544
  H      -8.264889     -1.287143      5.255744
  N      -3.441222      1.596147      3.173911
  H      -3.715850      2.394463      2.596014
  H      -3.973653      0.755426      2.875878
  H      -2.451154      1.416818      2.994391
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409869799908
  N      -2.548349      0.686883      6.438726
  Mo     -3.879446      2.001140      5.346934
  N      -4.530508      2.841855      7.227990
  C      -4.079580      3.883008      8.117380
  C      -2.838092      3.460840      8.908993
  N      -1.768693      2.965288      8.071532
  C      -1.226653      1.654668      8.316356
  C      -1.261194      0.721257      7.097194
  C      -0.996421      3.914398      7.316239
  C      -1.006844      3.725993      5.773702
  N      -2.327444      3.479202      5.235549
  H      -0.490087      1.037717      6.373844
  H      -0.979955     -0.296702      7.424368
  H      -0.171000      1.703560      8.666876
  H      -1.814023      1.191240      9.121671
  H      -0.575327      4.636672      5.319359
  H      -0.354955      2.887167      5.493040
  H      -1.394738      4.918462      7.529503
  H       0.069724      3.914938      7.633547
  H      -4.883123      4.171846      8.819153
  H      -3.840881      4.783362      7.519350
  H      -3.125337      2.656343      9.600351
  H      -2.515862      4.323321      9.530831
  C      -5.374148     -3.781406      9.283428
  C      -6.522207     -3.660290      8.272466
  C      -6.035796     -3.638957      6.845093
  C      -6.083247     -4.784659      6.039712
  C      -5.631375     -4.756364      4.715671
  C      -5.132883     -3.575822      4.172454
  C      -5.062780     -2.422631      4.968240
  C      -4.631769     -1.131540      4.355234
  O      -4.781595     -0.921149      3.142422
  N      -4.107747     -0.175211      5.205482
  C      -3.051981     -0.449947      6.003803
  C      -5.507829     -2.464087      6.295726
  C      -3.124974      7.638987     -0.360554
  C      -2.564156      7.816395      1.057637
  C      -3.627989      7.659080      2.115312
  C      -4.373886      8.759412      2.558147
  C      -5.407154      8.597063      3.485085
  C      -5.713401      7.331573      3.981689
  C      -4.961910      6.220787      3.573819
  C      -5.345939      4.860795      4.092590
  O      -6.531289      4.515396      4.076412
  N      -4.349078      4.029145      4.552719
  C      -3.096114      4.465622      4.828678
  C      -3.928380      6.396455      2.642952
  C     -10.490673     -2.569875      3.244369
  C      -8.986379     -2.592803      2.941346
  C      -8.349113     -1.231674      3.073559
  C      -8.068320     -0.443352      1.949073
  C      -7.485797      0.819516      2.084035
  C      -7.145617      1.307161      3.344653
  C      -7.427180      0.533403      4.478961
  C      -7.128432      1.027126      5.853574
  O      -7.881209      0.766167      6.804894
  N      -5.970574      1.763438      6.006771
  C      -5.795386      2.510660      7.119273
  C      -8.043170     -0.714980      4.335878
  H      -4.805457     -4.708960      9.121326
  H      -4.675336     -2.937353      9.186062
  H      -5.756906     -3.788580     10.314178
  H      -7.220383     -4.501075      8.405416
  H      -7.089530     -2.737541      8.473363
  H      -6.494472     -5.709384      6.452522
  H      -5.683770     -5.659258      4.104503
  H      -4.808613     -3.522340      3.132632
  H      -2.599910     -1.444750      6.126290
  H      -5.490357     -1.548713      6.890443
  H      -2.333781      7.754545     -1.115486
  H      -3.572519      6.641718     -0.481731
  H      -3.908024      8.382954     -0.566744
  H      -1.764023      7.078539      1.228395
  H      -2.103902      8.812907      1.147491
  H      -4.144859      9.753909      2.167010
  H      -5.979778      9.464588      3.818403
  H      -6.534173      7.189188      4.686020
  H      -2.788889      5.521673      4.815073
  H      -3.355485      5.529135      2.303838
  H     -11.019354     -1.901452      2.548982
  H     -10.676498     -2.203365      4.264424
  H     -10.929002     -3.574899      3.155820
  H      -8.819598     -2.975184      1.922153
  H      -8.485201     -3.292387      3.629871
  H      -8.305532     -0.829294      0.954105
  H      -7.289024      1.423695      1.195861
  H      -6.705338      2.297691      3.471199
  H      -6.613598      2.853047      7.766060
  H      -8.257282     -1.297096      5.234984
  N      -3.453139      1.592344      3.158765
  H      -3.755567      2.381477      2.582058
  H      -3.969275      0.739421      2.867664
  H      -2.461347      1.437839      2.964572
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409892333070
  N      -2.532121      0.680267      6.433467
  Mo     -3.868416      1.987878      5.334095
  N      -4.520283      2.820463      7.217726
  C      -4.073818      3.868336      8.101874
  C      -2.829612      3.458434      8.895707
  N      -1.756752      2.962083      8.063142
  C      -1.215308      1.652202      8.311896
  C      -1.246629      0.716666      7.094618
  C      -0.985298      3.907214      7.302017
  C      -0.996001      3.713399      5.759605
  N      -2.316722      3.465976      5.221519
  H      -0.473633      1.031633      6.372596
  H      -0.965718     -0.300580      7.424467
  H      -0.160494      1.701969      8.664879
  H      -1.804744      1.190328      9.116590
  H      -0.564141      4.622806      5.303040
  H      -0.344260      2.873853      5.481253
  H      -1.382197      4.912591      7.511868
  H       0.081247      3.907917      7.618066
  H      -4.878832      4.157327      8.801931
  H      -3.839871      4.766481      7.498540
  H      -3.112229      2.658196      9.593918
  H      -2.511857      4.327618      9.510382
  C      -5.376184     -3.752505      9.323656
  C      -6.522489     -3.613950      8.313290
  C      -6.038455     -3.615468      6.885013
  C      -6.097869     -4.770981      6.094507
  C      -5.649206     -4.763949      4.769076
  C      -5.141131     -3.595171      4.209554
  C      -5.058096     -2.432904      4.990543
  C      -4.617930     -1.153157      4.360620
  O      -4.768857     -0.956183      3.145686
  N      -4.086195     -0.189922      5.198167
  C      -3.032414     -0.458384      5.999830
  C      -5.500915     -2.452768      6.319479
  C      -3.155211      7.652719     -0.344774
  C      -2.586174      7.824855      1.070785
  C      -3.643537      7.661680      2.134084
  C      -4.388498      8.759065      2.585704
  C      -5.416085      8.591389      3.518005
  C      -5.717183      7.323436      4.011539
  C      -4.966013      6.215582      3.595283
  C      -5.344638      4.853194      4.111255
  O      -6.530091      4.507998      4.107438
  N      -4.342698      4.018955      4.554458
  C      -3.088391      4.455211      4.826743
  C      -3.938690      6.396552      2.658528
  C     -10.494111     -2.549024      3.172804
  C      -8.984881     -2.585876      2.896156
  C      -8.338593     -1.230084      3.038858
  C      -8.048395     -0.437657      1.919568
  C      -7.460985      0.821932      2.063518
  C      -7.125134      1.301786      3.328270
  C      -7.414237      0.523173      4.457371
  C      -7.117997      1.008730      5.835445
  O      -7.872204      0.743067      6.784214
  N      -5.959476      1.742632      5.993808
  C      -5.785274      2.488715      7.106936
  C      -8.035189     -0.721735      4.305169
  H      -4.829203     -4.694496      9.170065
  H      -4.657634     -2.926085      9.218297
  H      -5.757902     -3.741305     10.354798
  H      -7.239339     -4.437574      8.454505
  H      -7.068614     -2.676961      8.506576
  H      -6.517296     -5.686426      6.519653
  H      -5.711615     -5.674130      4.169782
  H      -4.818840     -3.557812      3.168433
  H      -2.578711     -1.451953      6.127558
  H      -5.474044     -1.529888      6.901925
  H      -2.368696      7.772333     -1.103945
  H      -3.602316      6.655427     -0.467445
  H      -3.940351      8.396607     -0.543171
  H      -1.784191      7.087272      1.233747
  H      -2.126642      8.821567      1.162109
  H      -4.163361      9.755428      2.197062
  H      -5.988239      9.456594      3.858082
  H      -6.533537      7.176930      4.720124
  H      -2.783426      5.511877      4.822371
  H      -3.366904      5.531387      2.312352
  H     -11.004355     -1.876136      2.468018
  H     -10.693796     -2.179968      4.189298
  H     -10.940142     -3.549979      3.077160
  H      -8.803887     -2.970265      1.880155
  H      -8.502332     -3.289343      3.593841
  H      -8.283186     -0.817210      0.921566
  H      -7.258278      1.429971      1.179294
  H      -6.683235      2.290521      3.462493
  H      -6.604703      2.833547      7.750924
  H      -8.255551     -1.307347      5.200517
  N      -3.493690      1.587415      3.134540
  H      -3.847147      2.363110      2.568690
  H      -3.983336      0.714950      2.856062
  H      -2.502572      1.476859      2.909396
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409910104620
  N      -2.538849      0.677815      6.440818
  Mo     -3.873651      1.986640      5.338822
  N      -4.523537      2.820816      7.222032
  C      -4.077011      3.869305      8.105081
  C      -2.834806      3.459184      8.901721
  N      -1.760793      2.959526      8.073373
  C      -1.224370      1.647643      8.322978
  C      -1.254904      0.712311      7.105512
  C      -0.987133      3.901570      7.311405
  C      -1.000291      3.709273      5.768755
  N      -2.321572      3.464651      5.230755
  H      -0.479282      1.026341      6.385793
  H      -0.977023     -0.305632      7.435773
  H      -0.170326      1.694187      8.678621
  H      -1.817388      1.187478      9.126009
  H      -0.567107      4.618564      5.313248
  H      -0.350139      2.868867      5.489028
  H      -1.379040      4.908539      7.523044
  H       0.079918      3.897133      7.625534
  H      -4.882540      4.160558      8.803592
  H      -3.841116      4.766208      7.500642
  H      -3.119435      2.661291      9.601820
  H      -2.517125      4.329707      9.514466
  C      -5.325173     -3.776071      9.327554
  C      -6.485231     -3.625314      8.334819
  C      -6.020263     -3.622950      6.900237
  C      -6.083263     -4.777887      6.109117
  C      -5.650728     -4.766821      4.778433
  C      -5.151985     -3.595687      4.215199
  C      -5.063382     -2.434567      4.996946
  C      -4.625930     -1.154593      4.365382
  O      -4.779994     -0.957138      3.151034
  N      -4.090041     -0.191750      5.200917
  C      -3.037189     -0.459788      6.002991
  C      -5.494058     -2.457387      6.330169
  C      -3.163816      7.628890     -0.356515
  C      -2.591727      7.808107      1.056928
  C      -3.646980      7.651611      2.123360
  C      -4.389310      8.752120      2.571594
  C      -5.415173      8.590227      3.506836
  C      -5.716742      7.325058      4.007108
  C      -4.967640      6.214265      3.594997
  C      -5.347236      4.854748      4.118449
  O      -6.533842      4.513455      4.123311
  N      -4.345694      4.018767      4.559538
  C      -3.090668      4.454340      4.833563
  C      -3.942613      6.389381      2.654546
  C     -10.502533     -2.520642      3.129284
  C      -8.989664     -2.563793      2.874101
  C      -8.340350     -1.210406      3.026578
  C      -8.046911     -0.412582      1.911807
  C      -7.460089      0.846350      2.063337
  C      -7.128136      1.319985      3.331452
  C      -7.418368      0.535111      4.455840
  C      -7.123856      1.015034      5.836048
  O      -7.879837      0.748238      6.782787
  N      -5.964597      1.746671      5.997519
  C      -5.789297      2.491157      7.111096
  C      -8.039065     -0.709051      4.296219
  H      -4.786465     -4.720897      9.162487
  H      -4.602571     -2.954246      9.214626
  H      -5.691460     -3.766481     10.364343
  H      -7.205948     -4.444335      8.483050
  H      -7.021729     -2.685312      8.539780
  H      -6.493853     -5.695883      6.537442
  H      -5.718051     -5.675966      4.178099
  H      -4.841157     -3.555529      3.170706
  H      -2.583610     -1.453374      6.131478
  H      -5.466432     -1.534610      6.912786
  H      -2.378659      7.742857     -1.117941
  H      -3.612845      6.631678     -0.472610
  H      -3.948122      8.372946     -0.557563
  H      -1.790242      7.070544      1.222377
  H      -2.131008      8.804821      1.141979
  H      -4.163672      9.746286      2.177644
  H      -5.985523      9.457783      3.843935
  H      -6.531488      7.182651      4.718339
  H      -2.784517      5.510519      4.828983
  H      -3.373388      5.521777      2.310588
  H     -10.999663     -1.845032      2.417761
  H     -10.714835     -2.151218      4.143062
  H     -10.951567     -3.519520      3.026511
  H      -8.796037     -2.948084      1.860401
  H      -8.520003     -3.269858      3.577915
  H      -8.279800     -0.787028      0.911412
  H      -7.255705      1.459153      1.182769
  H      -6.688456      2.308819      3.471911
  H      -6.608224      2.838221      7.754471
  H      -8.260614     -1.299474      5.188174
  N      -3.502540      1.590597      3.138283
  H      -3.868456      2.362008      2.574449
  H      -3.982162      0.712522      2.860456
  H      -2.510482      1.493531      2.909107
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409920358397
  N      -2.540473      0.676968      6.443381
  Mo     -3.874653      1.985551      5.339582
  N      -4.524777      2.817264      7.223266
  C      -4.078196      3.867579      8.104395
  C      -2.834116      3.460715      8.899781
  N      -1.760385      2.960018      8.071310
  C      -1.224111      1.648474      8.322816
  C      -1.255913      0.710973      7.107186
  C      -0.986808      3.900430      7.307052
  C      -0.999579      3.705098      5.764559
  N      -2.321302      3.461464      5.227205
  H      -0.480600      1.023163      6.386372
  H      -0.979235     -0.306688      7.439192
  H      -0.169693      1.695400      8.677267
  H      -1.816452      1.190287      9.127459
  H      -0.565106      4.613045      5.307632
  H      -0.350481      2.863330      5.486604
  H      -1.379007      4.907833      7.516087
  H       0.080226      3.896925      7.621335
  H      -4.883149      4.158417      8.803760
  H      -3.844808      4.764194      7.498484
  H      -3.117081      2.664468      9.602437
  H      -2.516154      4.333032      9.509760
  C      -5.316020     -3.769474      9.330375
  C      -6.479997     -3.625788      8.340920
  C      -6.017766     -3.624189      6.905433
  C      -6.079220     -4.780120      6.115658
  C      -5.647922     -4.769409      4.784626
  C      -5.151449     -3.597971      4.219892
  C      -5.064324     -2.435803      5.000318
  C      -4.627552     -1.156317      4.367173
  O      -4.782836     -0.960119      3.152767
  N      -4.090148     -0.193398      5.201174
  C      -3.037461     -0.460573      6.004016
  C      -5.494406     -2.458184      6.333733
  C      -3.162941      7.622157     -0.354372
  C      -2.590575      7.803738      1.058656
  C      -3.645629      7.649779      2.125646
  C      -4.386549      8.751526      2.573054
  C      -5.411988      8.591782      3.509171
  C      -5.714534      7.327572      4.011116
  C      -4.966990      6.215466      3.599655
  C      -5.347777      4.856939      4.124707
  O      -6.535126      4.518080      4.132370
  N      -4.347155      4.019281      4.563444
  C      -3.090434      4.452813      4.833275
  C      -3.942319      6.388423      2.658505
  C     -10.500891     -2.518873      3.114728
  C      -8.987240     -2.560654      2.864828
  C      -8.339190     -1.207028      3.021236
  C      -8.045141     -0.406618      1.908396
  C      -7.460069      0.852738      2.063094
  C      -7.130211      1.324069      3.332662
  C      -7.420580      0.536285      4.454963
  C      -7.126640      1.013730      5.836119
  O      -7.883142      0.746095      6.782099
  N      -5.966886      1.744167      5.998887
  C      -5.790886      2.488178      7.112468
  C      -8.039914     -0.708080      4.292285
  H      -4.773431     -4.712009      9.165003
  H      -4.597941     -2.944407      9.212821
  H      -5.678580     -3.759618     10.368462
  H      -7.197055     -4.447253      8.492876
  H      -7.019578     -2.687467      8.545547
  H      -6.487059     -5.698700      6.545334
  H      -5.714583     -5.679084      4.185015
  H      -4.841451     -3.558398      3.175129
  H      -2.583360     -1.453824      6.133310
  H      -5.468992     -1.534421      6.915063
  H      -2.377811      7.734213     -1.116105
  H      -3.612549      6.624978     -0.468492
  H      -3.946852      8.366263     -0.556759
  H      -1.789522      7.065978      1.225375
  H      -2.129241      8.800324      1.141768
  H      -4.160056      9.745011      2.177871
  H      -5.981181      9.460388      3.845525
  H      -6.528867      7.186394      4.723064
  H      -2.783098      5.508652      4.829425
  H      -3.373877      5.520090      2.315065
  H     -10.995860     -1.842776      2.402132
  H     -10.717343     -2.150812      4.128121
  H     -10.948840     -3.517913      3.008910
  H      -8.789740     -2.943277      1.851216
  H      -8.519194     -3.267495      3.569046
  H      -8.276324     -0.779537      0.907029
  H      -7.255222      1.467687      1.184122
  H      -6.691955      2.313118      3.475883
  H      -6.609549      2.837064      7.755181
  H      -8.261537     -1.300788      5.182700
  N      -3.522609      1.591863      3.134940
  H      -3.904135      2.360222      2.577464
  H      -3.995074      0.708736      2.861351
  H      -2.531958      1.507566      2.895218
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409927823862
  N      -2.545966      0.676147      6.448610
  Mo     -3.877842      1.986890      5.345841
  N      -4.526565      2.818911      7.229439
  C      -4.078899      3.868916      8.110412
  C      -2.833844      3.461131      8.903761
  N      -1.762067      2.959464      8.073270
  C      -1.225483      1.647949      8.325049
  C      -1.259950      0.709306      7.110328
  C      -0.988621      3.899842      7.308955
  C      -1.001491      3.703732      5.766623
  N      -2.323753      3.461272      5.229953
  H      -0.485937      1.020751      6.387886
  H      -0.984081     -0.308421      7.442573
  H      -0.170287      1.695190      8.677085
  H      -1.816071      1.190918      9.131618
  H      -0.566171      4.611095      5.309349
  H      -0.353325      2.861114      5.489069
  H      -1.381629      4.907131      7.517007
  H       0.078389      3.897195      7.623398
  H      -4.882770      4.159060      8.811298
  H      -3.846640      4.766042      7.504817
  H      -3.116328      2.665102      9.606852
  H      -2.513945      4.333108      9.513190
  C      -5.312871     -3.767769      9.324112
  C      -6.479174     -3.637194      8.335130
  C      -6.015834     -3.631905      6.900005
  C      -6.070338     -4.787199      6.108783
  C      -5.636808     -4.772398      4.778580
  C      -5.144817     -3.597863      4.216293
  C      -5.064632     -2.436130      4.998256
  C      -4.630335     -1.154615      4.367607
  O      -4.785244     -0.956770      3.153457
  N      -4.095000     -0.192851      5.203979
  C      -3.041966     -0.460681      6.006597
  C      -5.497370     -2.462549      6.330645
  C      -3.168206      7.608011     -0.361519
  C      -2.592481      7.795277      1.049395
  C      -3.644944      7.646096      2.119594
  C      -4.382300      8.750277      2.566722
  C      -5.405618      8.594604      3.505890
  C      -5.709592      7.332135      4.011122
  C      -4.965411      6.217565      3.600109
  C      -5.348401      4.860736      4.128296
  O      -6.536493      4.524133      4.135330
  N      -4.350038      4.022098      4.569507
  C      -3.092047      4.453610      4.836104
  C      -3.942919      6.386402      2.655949
  C     -10.499703     -2.513559      3.114383
  C      -8.986253     -2.554592      2.863842
  C      -8.338083     -1.201303      3.022927
  C      -8.041462     -0.400374      1.911108
  C      -7.455697      0.858426      2.067528
  C      -7.127665      1.328521      3.338092
  C      -7.420993      0.540248      4.459287
  C      -7.129259      1.017646      5.840915
  O      -7.887781      0.751496      6.785600
  N      -5.968855      1.746654      6.005194
  C      -5.792919      2.490885      7.118527
  C      -8.040966     -0.703480      4.294881
  H      -4.760001     -4.704171      9.158054
  H      -4.604586     -2.934587      9.204827
  H      -5.674207     -3.761700     10.362624
  H      -7.187740     -4.465695      8.488119
  H      -7.028048     -2.704181      8.539433
  H      -6.473579     -5.708588      6.536710
  H      -5.698343     -5.681419      4.177416
  H      -4.833156     -3.555566      3.172111
  H      -2.587317     -1.453815      6.134752
  H      -5.478253     -1.539217      6.913097
  H      -2.384743      7.716380     -1.125499
  H      -3.618635      6.610620     -0.470399
  H      -3.952149      8.351706     -0.565274
  H      -1.791268      7.057910      1.217241
  H      -2.130590      8.792016      1.127283
  H      -4.154808      9.742466      2.168863
  H      -5.972066      9.465182      3.841780
  H      -6.522393      7.193649      4.725353
  H      -2.782743      5.508847      4.830645
  H      -3.376971      5.516454      2.312422
  H     -10.994923     -1.836094      2.403239
  H     -10.716387     -2.147719      4.128529
  H     -10.947517     -3.512441      3.006384
  H      -8.789083     -2.934668      1.849200
  H      -8.517632     -3.263314      3.565871
  H      -8.270891     -0.772972      0.909223
  H      -7.248372      1.473837      1.189475
  H      -6.688401      2.316959      3.482673
  H      -6.611388      2.840977      7.760859
  H      -8.264840     -1.296650      5.184421
  N      -3.529112      1.596102      3.139792
  H      -3.912848      2.365798      2.585835
  H      -4.000932      0.712750      2.865797
  H      -2.538508      1.514642      2.899142
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409933772298
  N      -2.548410      0.675478      6.451325
  Mo     -3.878464      1.986999      5.347400
  N      -4.527402      2.820141      7.230006
  C      -4.079414      3.871017      8.109750
  C      -2.834261      3.463609      8.903190
  N      -1.762929      2.960253      8.073165
  C      -1.227193      1.648668      8.326598
  C      -1.262240      0.708603      7.113033
  C      -0.988659      3.899392      7.308157
  C      -1.001442      3.701775      5.766030
  N      -2.324061      3.460441      5.229554
  H      -0.488237      1.019051      6.390187
  H      -0.987102     -0.308947      7.446340
  H      -0.171903      1.695780      8.678344
  H      -1.817927      1.193178      9.133923
  H      -0.564897      4.608133      5.307932
  H      -0.354400      2.857991      5.489465
  H      -1.381168      4.907121      7.515038
  H       0.078293      3.896470      7.622829
  H      -4.882879      4.161814      8.810829
  H      -3.847428      4.767532      7.503155
  H      -3.117044      2.668643      9.607373
  H      -2.513745      4.336207      9.511409
  C      -5.309967     -3.765804      9.322204
  C      -6.477197     -3.639278      8.333516
  C      -6.013672     -3.633657      6.898498
  C      -6.067435     -4.788860      6.107071
  C      -5.633826     -4.773389      4.776897
  C      -5.142761     -3.598368      4.214881
  C      -5.063373     -2.436666      4.997102
  C      -4.630122     -1.154751      4.366616
  O      -4.785620     -0.956506      3.152638
  N      -4.095221     -0.193288      5.203436
  C      -3.042805     -0.461020      6.006827
  C      -5.495899     -2.463848      6.329454
  C      -3.167620      7.602296     -0.361993
  C      -2.591241      7.792202      1.048288
  C      -3.643152      7.644993      2.119284
  C      -4.379141      8.750193      2.566120
  C      -5.401923      8.596200      3.506168
  C      -5.706843      7.334422      4.012496
  C      -4.964153      6.218825      3.601630
  C      -5.348074      4.862448      4.130339
  O      -6.536567      4.527030      4.137744
  N      -4.350518      4.023234      4.571731
  C      -3.091785      4.453673      4.836448
  C      -3.942008      6.385982      2.656840
  C     -10.499256     -2.514227      3.109299
  C      -8.984961     -2.554812      2.864001
  C      -8.338098     -1.201075      3.024486
  C      -8.043178     -0.398579      1.913313
  C      -7.459348      0.861001      2.070632
  C      -7.131320      1.330196      3.341564
  C      -7.422564      0.540143      4.462052
  C      -7.130141      1.016822      5.843836
  O      -7.887792      0.750004      6.788969
  N      -5.969875      1.746259      6.007366
  C      -5.793765      2.491679      7.119758
  C      -8.040984     -0.704224      4.296803
  H      -4.754335     -4.700558      9.156097
  H      -4.604535     -2.930380      9.201657
  H      -5.670543     -3.760309     10.360964
  H      -7.183268     -4.469725      8.487243
  H      -7.028554     -2.707694      8.537646
  H      -6.470011     -5.710627      6.534789
  H      -5.694681     -5.682261      4.175430
  H      -4.831150     -3.555678      3.170697
  H      -2.587436     -1.453917      6.134414
  H      -5.477258     -1.540712      6.912258
  H      -2.384446      7.708990     -1.126504
  H      -3.618324      6.604797     -0.468697
  H      -3.951498      8.345750     -0.566878
  H      -1.789951      7.055133      1.217126
  H      -2.129295      8.789066      1.124165
  H      -4.150978      9.741908      2.167465
  H      -5.967188      9.467647      3.841804
  H      -6.519294      7.197118      4.727362
  H      -2.781525      5.508620      4.830532
  H      -3.376816      5.515368      2.313707
  H     -10.992476     -1.837603      2.395960
  H     -10.719723     -2.147765      4.122398
  H     -10.946196     -3.513422      3.000423
  H      -8.784113     -2.935347      1.850246
  H      -8.518523     -3.263097      3.567914
  H      -8.272439     -0.770679      0.911206
  H      -7.253555      1.477723      1.193144
  H      -6.693643      2.319199      3.487078
  H      -6.612068      2.842567      7.761893
  H      -8.263664     -1.298710      5.185767
  N      -3.536679      1.599288      3.139610
  H      -3.927035      2.367946      2.588931
  H      -4.005261      0.713993      2.866670
  H      -2.546609      1.523702      2.894747
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409946657952
  N      -2.549617      0.671914      6.456519
  Mo     -3.875197      1.983658      5.346947
  N      -4.524779      2.821177      7.226449
  C      -4.076990      3.875940      8.101558
  C      -2.832267      3.471231      8.897220
  N      -1.761465      2.962104      8.070244
  C      -1.228927      1.650339      8.329767
  C      -1.263986      0.705991      7.119735
  C      -0.984252      3.896513      7.302405
  C      -0.996923      3.693755      5.760944
  N      -2.320398      3.455124      5.224683
  H      -0.488993      1.013392      6.396688
  H      -0.990587     -0.310801      7.456678
  H      -0.173971      1.696815      8.682580
  H      -1.821706      1.199454      9.138153
  H      -0.557004      4.597055      5.300046
  H      -0.352943      2.846727      5.487443
  H      -1.374206      4.905980      7.505713
  H       0.082557      3.891932      7.617568
  H      -4.880181      4.169870      8.801638
  H      -3.844932      4.769596      7.490822
  H      -3.116164      2.680303      9.605498
  H      -2.510926      4.346679      9.500903
  C      -5.316194     -3.754335      9.326395
  C      -6.481279     -3.630664      8.334370
  C      -6.013991     -3.630613      6.900696
  C      -6.069488     -4.787812      6.112286
  C      -5.633336     -4.776982      4.782829
  C      -5.138919     -3.604632      4.218408
  C      -5.057806     -2.440980      4.997750
  C      -4.623429     -1.161028      4.364175
  O      -4.779132     -0.964893      3.149952
  N      -4.088797     -0.198256      5.199543
  C      -3.039143     -0.464367      6.006447
  C      -5.491909     -2.463748      6.329536
  C      -3.179551      7.599109     -0.359503
  C      -2.597102      7.792120      1.047836
  C      -3.644108      7.645794      2.123719
  C      -4.375576      8.751822      2.575872
  C      -5.394071      8.598524      3.520710
  C      -5.699392      7.336627      4.026501
  C      -4.961146      6.220214      3.610188
  C      -5.344979      4.863025      4.136794
  O      -6.533804      4.528466      4.145120
  N      -4.347609      4.022636      4.574976
  C      -3.087209      4.450951      4.835617
  C      -3.943057      6.386627      2.660953
  C     -10.497052     -2.514232      3.086207
  C      -8.979651     -2.558600      2.861072
  C      -8.333459     -1.204968      3.024244
  C      -8.040994     -0.399893      1.914239
  C      -7.459914      0.860726      2.073197
  C      -7.131765      1.328148      3.344812
  C      -7.419619      0.535076      4.464069
  C      -7.126145      1.010555      5.846169
  O      -7.881946      0.742241      6.792242
  N      -5.966376      1.741251      6.008025
  C      -5.790973      2.491143      7.117223
  C      -8.035989     -0.710099      4.297202
  H      -4.760736     -4.689900      9.164365
  H      -4.610427     -2.919439      9.203948
  H      -5.678759     -3.745111     10.364402
  H      -7.187898     -4.460397      8.489320
  H      -7.032433     -2.698120      8.534460
  H      -6.475527     -5.707257      6.541699
  H      -5.694942     -5.687336      4.183672
  H      -4.825825     -3.565519      3.174532
  H      -2.581671     -1.456400      6.133802
  H      -5.471006     -1.539508      6.910424
  H      -2.399736      7.704596     -1.127602
  H      -3.630283      6.601204     -0.462175
  H      -3.964684      8.341767     -0.562462
  H      -1.794336      7.056123      1.214417
  H      -2.135784      8.789534      1.120039
  H      -4.147377      9.743757      2.177792
  H      -5.955645      9.470774      3.860434
  H      -6.508800      7.200006      4.744960
  H      -2.775242      5.505335      4.830611
  H      -3.380889      5.515479      2.314198
  H     -10.980123     -1.840322      2.363406
  H     -10.730136     -2.142669      4.094607
  H     -10.944205     -3.513239      2.976133
  H      -8.766196     -2.943831      1.851669
  H      -8.524225     -3.264889      3.574017
  H      -8.270102     -0.770904      0.911694
  H      -7.256699      1.479644      1.196670
  H      -6.696624      2.318037      3.492164
  H      -6.609561      2.844696      7.757610
  H      -8.257005     -1.306796      5.185102
  N      -3.557666      1.604932      3.133752
  H      -3.972325      2.367310      2.592311
  H      -4.012758      0.711658      2.864392
  H      -2.569794      1.552015      2.874179
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409955392883
  N      -2.549882      0.669107      6.459459
  Mo     -3.871146      1.979657      5.342661
  N      -4.521636      2.824327      7.218331
  C      -4.074215      3.883222      8.088529
  C      -2.831089      3.480994      8.888077
  N      -1.760296      2.965341      8.065332
  C      -1.231794      1.653285      8.331829
  C      -1.265640      0.704466      7.125485
  C      -0.979410      3.894242      7.294473
  C      -0.991742      3.686046      5.753721
  N      -2.315696      3.449380      5.217245
  H      -0.488651      1.008361      6.403063
  H      -0.993973     -0.311379      7.466695
  H      -0.177715      1.698551      8.687447
  H      -1.828128      1.207190      9.140234
  H      -0.548692      4.586273      5.289844
  H      -0.350395      2.836030      5.483530
  H      -1.365932      4.905772      7.494139
  H       0.087149      3.887158      7.610370
  H      -4.877946      4.181669      8.786063
  H      -3.840289      4.773306      7.473324
  H      -3.117267      2.694480      9.600349
  H      -2.509156      4.359271      9.487305
  C      -5.323615     -3.747421      9.332093
  C      -6.485861     -3.620707      8.337131
  C      -6.016291     -3.626195      6.904255
  C      -6.076044     -4.785024      6.118596
  C      -5.638467     -4.779470      4.789510
  C      -5.139058     -3.610548      4.222497
  C      -5.053927     -2.445313      4.999020
  C      -4.617250     -1.167679      4.362215
  O      -4.772826     -0.974158      3.147572
  N      -4.082109     -0.203136      5.195235
  C      -3.035664     -0.467514      6.006332
  C      -5.488640     -2.462990      6.330687
  C      -3.186941      7.610021     -0.352552
  C      -2.600678      7.800614      1.053534
  C      -3.644512      7.650688      2.131999
  C      -4.373359      8.755463      2.591401
  C      -5.388958      8.599055      3.538845
  C      -5.694065      7.335226      4.040075
  C      -4.958386      6.220038      3.616330
  C      -5.341072      4.860439      4.137194
  O      -6.529573      4.524700      4.144188
  N      -4.343033      4.019776      4.572048
  C      -3.081684      4.446984      4.830924
  C      -3.943077      6.389518      2.664684
  C     -10.496587     -2.517763      3.069525
  C      -8.976332     -2.567094      2.864753
  C      -8.330116     -1.213391      3.026278
  C      -8.039662     -0.409008      1.915218
  C      -7.459727      0.852317      2.072421
  C      -7.130555      1.321166      3.343271
  C      -7.416226      0.528788      4.463583
  C      -7.121806      1.005991      5.844928
  O      -7.876476      0.738464      6.792088
  N      -5.962250      1.737593      6.004504
  C      -5.787639      2.492814      7.110027
  C      -8.031726     -0.717108      4.298442
  H      -4.772423     -4.686117      9.173696
  H      -4.613497     -2.916255      9.209367
  H      -5.688649     -3.733798     10.369172
  H      -7.196304     -4.447155      8.492386
  H      -7.033331     -2.685358      8.534111
  H      -6.486796     -5.701496      6.549894
  H      -5.702857     -5.691174      4.192709
  H      -4.825259     -3.575289      3.178700
  H      -2.576940     -1.458874      6.134802
  H      -5.463788     -1.537687      6.909617
  H      -2.409428      7.717951     -1.122646
  H      -3.636946      6.611872     -0.456046
  H      -3.973446      8.352278     -0.551651
  H      -1.796575      7.065196      1.216189
  H      -2.140331      8.798396      1.126720
  H      -4.145479      9.748962      2.197063
  H      -5.948429      9.470418      3.884273
  H      -6.501393      7.196686      4.760518
  H      -2.768690      5.501013      4.826873
  H      -3.382790      5.519220      2.312788
  H     -10.968917     -1.848414      2.335478
  H     -10.741729     -2.138007      4.072012
  H     -10.944492     -3.516642      2.961289
  H      -8.750589     -2.960510      1.861186
  H      -8.532231     -3.268845      3.589095
  H      -8.269347     -0.781086      0.913194
  H      -7.258233      1.470542      1.195010
  H      -6.695864      2.311475      3.489440
  H      -6.606728      2.849480      7.748085
  H      -8.251305     -1.313328      5.187008
  N      -3.571533      1.605768      3.126209
  H      -4.003567      2.362374      2.590313
  H      -4.016748      0.706763      2.859690
  H      -2.585816      1.568685      2.855710
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409963072439
  N      -2.548148      0.665732      6.460697
  Mo     -3.865339      1.973497      5.334415
  N      -4.517135      2.825162      7.206484
  C      -4.071007      3.889184      8.071105
  C      -2.829538      3.491249      8.875506
  N      -1.758224      2.968459      8.057964
  C      -1.234324      1.656251      8.332701
  C      -1.265917      0.702434      7.130546
  C      -0.973105      3.890718      7.283280
  C      -0.984633      3.676263      5.743216
  N      -2.308803      3.441199      5.206151
  H      -0.486097      1.002107      6.409340
  H      -0.996325     -0.312265      7.476876
  H      -0.181587      1.700095      8.692517
  H      -1.835424      1.215450      9.140446
  H      -0.538475      4.573310      5.276204
  H      -0.345595      2.823386      5.476840
  H      -1.355468      4.904703      7.478570
  H       0.093112      3.880566      7.600174
  H      -4.876159      4.192556      8.764849
  H      -3.834969      4.775231      7.450867
  H      -3.117763      2.710103      9.592854
  H      -2.507431      4.373278      9.469032
  C      -5.332517     -3.735733      9.343587
  C      -6.491257     -3.603665      8.345603
  C      -6.020013     -3.617932      6.913307
  C      -6.085115     -4.779882      6.132770
  C      -5.646541     -4.782776      4.803972
  C      -5.140856     -3.619006      4.231923
  C      -5.050449     -2.450827      5.003197
  C      -4.609533     -1.177395      4.360746
  O      -4.764635     -0.989013      3.145168
  N      -4.072563     -0.209913      5.189082
  C      -3.030193     -0.471704      6.005785
  C      -5.485941     -2.460089      6.334812
  C      -3.195717      7.630723     -0.341211
  C      -2.605388      7.815326      1.063990
  C      -3.645759      7.658639      2.144874
  C      -4.372117      8.760713      2.614555
  C      -5.384444      8.598456      3.564507
  C      -5.688593      7.331342      4.058190
  C      -4.955136      6.218770      3.624127
  C      -5.335873      4.855781      4.136908
  O      -6.523743      4.518089      4.142254
  N      -4.336614      4.014561      4.566022
  C      -3.074270      4.440693      4.823588
  C      -3.943315      6.394049      2.669846
  C     -10.496789     -2.522215      3.048542
  C      -8.973791     -2.577768      2.865875
  C      -8.326468     -1.224395      3.024892
  C      -8.037187     -0.421665      1.912287
  C      -7.457057      0.839801      2.067102
  C      -7.126575      1.310628      3.336900
  C      -7.411079      0.520031      4.458731
  C      -7.116055      0.999470      5.839129
  O      -7.870268      0.733416      6.787062
  N      -5.956465      1.731365      5.996877
  C      -5.782919      2.492229      7.098483
  C      -8.026763     -0.726179      4.295940
  H      -4.788698     -4.679622      9.190654
  H      -4.614980     -2.911080      9.220015
  H      -5.700418     -3.714889     10.379546
  H      -7.208270     -4.424209      8.502351
  H      -7.032206     -2.663531      8.537790
  H      -6.501297     -5.692126      6.567854
  H      -5.715064     -5.696956      4.211449
  H      -4.826424     -3.589995      3.188132
  H      -2.570457     -1.462289      6.136959
  H      -5.456923     -1.532356      6.909550
  H      -2.420799      7.743592     -1.113210
  H      -3.644532      6.632403     -0.448212
  H      -3.983976      8.372741     -0.534178
  H      -1.799741      7.080293      1.220597
  H      -2.146283      8.813409      1.140636
  H      -4.144951      9.756756      2.226281
  H      -5.942120      9.467736      3.917986
  H      -6.493449      7.188859      4.780636
  H      -2.760522      5.494426      4.821969
  H      -3.385181      5.525584      2.310158
  H     -10.956574     -1.857530      2.302392
  H     -10.754437     -2.133254      4.044366
  H     -10.946337     -3.520566      2.942409
  H      -8.735233     -2.980626      1.869026
  H      -8.542247     -3.274179      3.602715
  H      -8.268027     -0.794957      0.910971
  H      -7.256472      1.456540      1.188424
  H      -6.691131      2.300931      3.481135
  H      -6.602875      2.852661      7.733358
  H      -8.245368     -1.321087      5.185615
  N      -3.589672      1.603626      3.114373
  H      -4.043430      2.352292      2.585314
  H      -4.022404      0.697426      2.851494
  H      -2.607335      1.586312      2.829999
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409966749603
  N      -2.549918      0.664022      6.461448
  Mo     -3.863508      1.969723      5.327978
  N      -4.515473      2.828294      7.197285
  C      -4.070084      3.895628      8.058146
  C      -2.830246      3.499921      8.866199
  N      -1.759068      2.971345      8.052198
  C      -1.238883      1.658906      8.333111
  C      -1.269120      0.701274      7.134117
  C      -0.970575      3.888583      7.274985
  C      -0.981427      3.669760      5.735407
  N      -2.305575      3.435575      5.197749
  H      -0.487170      0.997599      6.413773
  H      -1.001396     -0.312616      7.484280
  H      -0.187181      1.701399      8.696151
  H      -1.843687      1.222213      9.140290
  H      -0.533232      4.564711      5.266358
  H      -0.343743      2.815045      5.471781
  H      -1.349689      4.904414      7.467064
  H       0.095334      3.875892      7.592763
  H      -4.876495      4.202856      8.748705
  H      -3.831717      4.778826      7.434699
  H      -3.120479      2.722798      9.587113
  H      -2.507237      4.384292      9.455654
  C      -5.333702     -3.731169      9.349002
  C      -6.491642     -3.597442      8.350699
  C      -6.021049     -3.615446      6.918144
  C      -6.088331     -4.778882      6.140057
  C      -5.650353     -4.785382      4.811100
  C      -5.142739     -3.623710      4.236375
  C      -5.050154     -2.454128      5.005062
  C      -4.607553     -1.182677      4.359687
  O      -4.762711     -0.997257      3.143552
  N      -4.069270     -0.213627      5.185037
  C      -3.029951     -0.474003      6.006049
  C      -5.485300     -2.459739      6.336929
  C      -3.193085      7.649357     -0.331836
  C      -2.603174      7.828522      1.074259
  C      -3.643482      7.665864      2.154360
  C      -4.369300      8.765403      2.630722
  C      -5.381206      8.597946      3.580219
  C      -5.685278      7.328053      4.066896
  C      -4.952323      6.217867      3.626008
  C      -5.332455      4.852262      4.131846
  O      -6.519883      4.513206      4.133865
  N      -4.333141      4.010653      4.558559
  C      -3.070272      4.435953      4.815994
  C      -3.941117      6.398335      2.672095
  C     -10.498079     -2.528310      3.042396
  C      -8.973752     -2.586430      2.871592
  C      -8.326407     -1.232679      3.026997
  C      -8.038641     -0.432297      1.912261
  C      -7.458260      0.829394      2.063752
  C      -7.126152      1.303051      3.332110
  C      -7.409660      0.515129      4.456016
  C      -7.114213      0.997827      5.835116
  O      -7.868567      0.734329      6.783677
  N      -5.954329      1.729539      5.991110
  C      -5.781147      2.494673      7.089696
  C      -8.025412     -0.731560      4.296540
  H      -4.792825     -4.677126      9.198400
  H      -4.613182     -2.909236      9.224719
  H      -5.702264     -3.707113     10.384686
  H      -7.211184     -4.415537      8.508870
  H      -7.030081     -2.655405      8.540766
  H      -6.505870     -5.689517      6.577230
  H      -5.720912     -5.700717      4.220612
  H      -4.828702     -3.597386      3.192400
  H      -2.570056     -1.464198      6.139650
  H      -5.455078     -1.530725      6.909543
  H      -2.418291      7.766798     -1.103275
  H      -3.640431      6.650877     -0.443417
  H      -3.982394      8.391107     -0.521515
  H      -1.796692      7.093761      1.227775
  H      -2.145292      8.826813      1.155278
  H      -4.141966      9.763565      2.248026
  H      -5.938628      9.465227      3.938966
  H      -6.489710      7.181872      4.789075
  H      -2.755687      5.489401      4.815180
  H      -3.383597      5.531654      2.307213
  H     -10.951233     -1.867194      2.289051
  H     -10.762541     -2.133424      4.034112
  H     -10.948010     -3.526699      2.938490
  H      -8.728259     -2.995772      1.879056
  H      -8.548203     -3.278318      3.616073
  H      -8.270804     -0.807539      0.911976
  H      -7.258482      1.444063      1.183428
  H      -6.689630      2.293350      3.473397
  H      -6.601570      2.858030      7.722341
  H      -8.242933     -1.324466      5.187806
  N      -3.600121      1.600712      3.106801
  H      -4.064321      2.345300      2.581044
  H      -4.026957      0.691120      2.845838
  H      -2.619619      1.592568      2.815820
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409968325004
  N      -2.550425      0.662527      6.461606
  Mo     -3.861629      1.966210      5.322197
  N      -4.514140      2.827854      7.190320
  C      -4.070037      3.897979      8.048456
  C      -2.830785      3.505290      8.858938
  N      -1.759420      2.972766      8.047544
  C      -1.241804      1.660335      8.333130
  C      -1.270740      0.699915      7.136492
  C      -0.968501      3.886192      7.268230
  C      -0.978414      3.664107      5.728870
  N      -2.302376      3.430433      5.190527
  H      -0.487200      0.993790      6.416845
  H      -1.004603     -0.313402      7.489503
  H      -0.190936      1.701994      8.698709
  H      -1.849414      1.226654      9.139799
  H      -0.528865      4.557736      5.258617
  H      -0.341369      2.808283      5.467403
  H      -1.345329      4.903393      7.457606
  H       0.097157      3.871786      7.586785
  H      -4.877692      4.207300      8.736619
  H      -3.830812      4.779358      7.422702
  H      -3.121647      2.731459      9.583154
  H      -2.507381      4.391963      9.444627
  C      -5.334257     -3.723113      9.354980
  C      -6.491882     -3.589241      8.356594
  C      -6.021673     -3.611700      6.923907
  C      -6.090139     -4.777164      6.148963
  C      -5.652452     -4.787634      4.819972
  C      -5.143544     -3.628041      4.242083
  C      -5.049623     -2.456553      5.007597
  C      -4.605268     -1.187458      4.358788
  O      -4.760686     -1.005296      3.142067
  N      -4.065429     -0.216982      5.180953
  C      -3.028732     -0.475982      6.005789
  C      -5.484854     -2.458139      6.339513
  C      -3.191512      7.663214     -0.324234
  C      -2.601625      7.838522      1.082355
  C      -3.641538      7.671522      2.162209
  C      -4.366635      8.769167      2.643941
  C      -5.377863      8.597841      3.593476
  C      -5.681754      7.325904      4.074941
  C      -4.949410      6.217462      3.628669
  C      -5.329267      4.850114      4.129633
  O      -6.516569      4.510762      4.129967
  N      -4.330162      4.007387      4.553191
  C      -3.066713      4.431728      4.810202
  C      -3.939156      6.401796      2.674543
  C     -10.498187     -2.533940      3.035668
  C      -8.973188     -2.592637      2.871277
  C      -8.326312     -1.238506      3.025517
  C      -8.040225     -0.438478      1.910029
  C      -7.460297      0.823516      2.060352
  C      -7.126972      1.297967      3.328149
  C      -7.408926      0.510485      4.452694
  C      -7.112745      0.994223      5.831218
  O      -7.866806      0.731565      6.780261
  N      -5.952721      1.725830      5.986112
  C      -5.779672      2.493521      7.082791
  C      -8.024220     -0.736635      4.294433
  H      -4.795486     -4.670678      9.206930
  H      -4.611649     -2.903276      9.228971
  H      -5.702886     -3.695639     10.390582
  H      -7.213477     -4.405100      8.516980
  H      -7.028266     -2.645465      8.543960
  H      -6.508378     -5.686298      6.588594
  H      -5.724385     -5.704440      4.231939
  H      -4.829596     -3.604774      3.198016
  H      -2.568723     -1.465810      6.141761
  H      -5.454190     -1.527486      6.909474
  H      -2.416980      7.784084     -1.095406
  H      -3.637656      6.664564     -0.439090
  H      -3.981713      8.404660     -0.511378
  H      -1.794480      7.103996      1.233487
  H      -2.144642      8.836971      1.166370
  H      -4.139177      9.768869      2.265358
  H      -5.934923      9.463613      3.956404
  H      -6.485543      7.176792      4.797231
  H      -2.751551      5.484969      4.811011
  H      -3.382384      5.536515      2.305252
  H     -10.947769     -1.874138      2.279034
  H     -10.766589     -2.136940      4.025481
  H     -10.947948     -3.532396      2.931847
  H      -8.723769     -3.004661      1.880814
  H      -8.550313     -3.282289      3.619324
  H      -8.273466     -0.814172      0.910164
  H      -7.261697      1.437885      1.179539
  H      -6.690451      2.288467      3.468278
  H      -6.600474      2.858727      7.713943
  H      -8.240450     -1.329147      5.186275
  N      -3.613352      1.598258      3.099633
  H      -4.089956      2.338369      2.578713
  H      -4.033247      0.684706      2.841003
  H      -2.635240      1.601246      2.800838
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409969704906
  N      -2.553683      0.662191      6.462377
  Mo     -3.862683      1.965326      5.319930
  N      -4.514550      2.830490      7.187194
  C      -4.070902      3.901681      8.044143
  C      -2.832396      3.509402      8.855983
  N      -1.761560      2.974010      8.045753
  C      -1.245797      1.661327      8.333836
  C      -1.274481      0.699373      7.138434
  C      -0.969032      3.885358      7.265754
  C      -0.978602      3.661964      5.726493
  N      -2.302415      3.428531      5.187721
  H      -0.490239      0.992013      6.419046
  H      -1.009453     -0.313738      7.492786
  H      -0.195324      1.702185      8.700652
  H      -1.854977      1.229500      9.140298
  H      -0.528460      4.555113      5.255902
  H      -0.341807      2.805665      5.465960
  H      -1.344380      4.903334      7.453924
  H       0.096498      3.869687      7.584685
  H      -4.879165      4.212344      8.730976
  H      -3.830649      4.782155      7.417488
  H      -3.124218      2.737443      9.581819
  H      -2.507941      4.396905      9.439785
  C      -5.332642     -3.722289      9.353782
  C      -6.490873     -3.590971      8.355806
  C      -6.020839     -3.613275      6.923010
  C      -6.087967     -4.778951      6.148250
  C      -5.650339     -4.788976      4.819263
  C      -5.142702     -3.628863      4.241250
  C      -5.050038     -2.457143      5.006590
  C      -4.606385     -1.187969      4.357449
  O      -4.762357     -1.006228      3.140644
  N      -4.066267     -0.217453      5.178963
  C      -3.031176     -0.476372      6.006027
  C      -5.485362     -2.459190      6.338473
  C      -3.184646      7.669715     -0.321250
  C      -2.596857      7.843817      1.086352
  C      -3.637979      7.674813      2.164738
  C      -4.363277      8.771547      2.648196
  C      -5.375292      8.598366      3.596562
  C      -5.679694      7.325468      4.075119
  C      -4.947249      6.217807      3.627001
  C      -5.327793      4.849685      4.125234
  O      -6.515189      4.510589      4.123176
  N      -4.329669      4.006197      4.548929
  C      -3.066137      4.429947      4.806397
  C      -3.936264      6.404014      2.674068
  C     -10.498210     -2.539576      3.041029
  C      -8.973297     -2.596415      2.875730
  C      -8.327874     -1.241395      3.028610
  C      -8.044031     -0.441645      1.912312
  C      -7.465141      0.820960      2.061259
  C      -7.130546      1.296374      3.328415
  C      -7.410495      0.509272      4.453687
  C      -7.113418      0.994377      5.831534
  O      -7.866935      0.732621      6.781268
  N      -5.953365      1.726226      5.984927
  C      -5.779954      2.495572      7.080331
  C      -8.024823     -0.738529      4.296863
  H      -4.792018     -4.668811      9.205808
  H      -4.611674     -2.901102      9.227235
  H      -5.700853     -3.695265     10.389554
  H      -7.211148     -4.407833      8.516926
  H      -7.028843     -2.647983      8.542679
  H      -6.504917     -5.688613      6.587996
  H      -5.721447     -5.705884      4.231281
  H      -4.828805     -3.605320      3.197172
  H      -2.571349     -1.466126      6.143040
  H      -5.456023     -1.528396      6.908331
  H      -2.409157      7.792332     -1.091186
  H      -3.629626      6.670773     -0.438083
  H      -3.975289      8.410650     -0.508547
  H      -1.789400      7.109680      1.237745
  H      -2.140691      8.842491      1.172100
  H      -4.135214      9.771968      2.271887
  H      -5.932580      9.463411      3.960869
  H      -6.483987      7.174834      4.796532
  H      -2.750403      5.483015      4.807100
  H      -3.379295      5.539486      2.303293
  H     -10.948799     -1.880240      2.284585
  H     -10.766657     -2.142933      4.030969
  H     -10.946824     -3.538553      2.937319
  H      -8.723975     -3.008694      1.885335
  H      -8.548682     -3.284965      3.623810
  H      -8.278149     -0.818119      0.912949
  H      -7.268106      1.435104      1.179936
  H      -6.694460      2.287285      3.467230
  H      -6.600688      2.861433      7.711235
  H      -8.239486     -1.330706      5.189308
  N      -3.617143      1.597791      3.097691
  H      -4.095994      2.337410      2.578186
  H      -4.035864      0.683596      2.839357
  H      -2.639341      1.602828      2.798035
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409970508380
  N      -2.554090      0.661675      6.462815
  Mo     -3.862167      1.964101      5.318168
  N      -4.514265      2.829686      7.185306
  C      -4.071318      3.901965      8.041304
  C      -2.832751      3.511149      8.853802
  N      -1.761812      2.974447      8.044487
  C      -1.246883      1.661806      8.334157
  C      -1.275184      0.698934      7.139555
  C      -0.968537      3.884525      7.263746
  C      -0.977665      3.659965      5.724518
  N      -2.301357      3.426651      5.185389
  H      -0.490641      0.990997      6.420280
  H      -1.010714     -0.314023      7.494705
  H      -0.196622      1.702491      8.701611
  H      -1.856847      1.231051      9.140591
  H      -0.527113      4.552750      5.253635
  H      -0.340995      2.803341      5.464808
  H      -1.343266      4.902929      7.450846
  H       0.096922      3.868485      7.582914
  H      -4.879925      4.212999      8.727562
  H      -3.831303      4.781890      7.413780
  H      -3.124477      2.740484      9.581055
  H      -2.508217      4.399682      9.435966
  C      -5.333325     -3.718600      9.355319
  C      -6.491368     -3.588049      8.356916
  C      -6.020617     -3.612120      6.924405
  C      -6.087719     -4.778591      6.150824
  C      -5.649513     -4.789992      4.822029
  C      -5.141537     -3.630535      4.243043
  C      -5.048884     -2.458024      5.007262
  C      -4.605187     -1.189564      4.356819
  O      -4.761698     -1.008826      3.139905
  N      -4.064652     -0.218596      5.177291
  C      -3.030635     -0.477016      6.005879
  C      -5.484584     -2.458774      6.338975
  C      -3.184156      7.672184     -0.319230
  C      -2.596213      7.846148      1.088305
  C      -3.636966      7.676409      2.166926
  C      -4.361846      8.772795      2.651772
  C      -5.373444      8.598865      3.600453
  C      -5.677852      7.325577      4.077906
  C      -4.945855      6.218195      3.628339
  C      -5.326569      4.849682      4.125288
  O      -6.514172      4.511183      4.123316
  N      -4.328767      4.005242      4.547528
  C      -3.065011      4.428493      4.804720
  C      -3.935259      6.405157      2.675172
  C     -10.497696     -2.541745      3.040042
  C      -8.972881     -2.597895      2.873980
  C      -8.327920     -1.242693      3.027403
  C      -8.044895     -0.442243      1.911385
  C      -7.466686      0.820631      2.060701
  C      -7.131810      1.295537      3.328008
  C      -7.410753      0.507602      4.452949
  C      -7.113079      0.992328      5.830835
  O      -7.865992      0.730178      6.780924
  N      -5.953038      1.724331      5.983639
  C      -5.779563      2.494313      7.078518
  C      -8.024589     -0.740379      4.295790
  H      -4.792723     -4.665263      9.208163
  H      -4.612367     -2.897524      9.227920
  H      -5.701512     -3.690662     10.391067
  H      -7.211980     -4.404456      8.518760
  H      -7.029036     -2.644667      8.542630
  H      -6.505018     -5.687745      6.591274
  H      -5.720526     -5.707463      4.234908
  H      -4.827335     -3.608056      3.199033
  H      -2.570708     -1.466617      6.143733
  H      -5.455108     -1.527489      6.908033
  H      -2.408840      7.795547     -1.089225
  H      -3.628535      6.673014     -0.436394
  H      -3.975262      8.412719     -0.506155
  H      -1.788420      7.112297      1.239348
  H      -2.140424      8.844977      1.174238
  H      -4.133740      9.773526      2.276319
  H      -5.930405      9.463660      3.965854
  H      -6.481827      7.174246      4.799531
  H      -2.749130      5.481512      4.806286
  H      -3.378467      5.540991      2.303269
  H     -10.948837     -1.881859      2.284403
  H     -10.765989     -2.146171      4.030444
  H     -10.945974     -3.540792      2.935478
  H      -8.723827     -3.009368      1.883181
  H      -8.547500     -3.286808      3.621305
  H      -8.279137     -0.818441      0.911949
  H      -7.270415      1.435435      1.179670
  H      -6.696348      2.286689      3.467158
  H      -6.600362      2.860375      7.709258
  H      -8.238653     -1.333117      5.188008
  N      -3.623172      1.597311      3.095452
  H      -4.107372      2.335228      2.578548
  H      -4.038890      0.681456      2.838242
  H      -2.646390      1.607258      2.792586
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409970541994
  N      -2.554457      0.661343      6.463384
  Mo     -3.861889      1.963602      5.317625
  N      -4.513927      2.829376      7.184755
  C      -4.071381      3.902293      8.040167
  C      -2.832736      3.512281      8.852982
  N      -1.761766      2.974754      8.044257
  C      -1.247462      1.662034      8.334690
  C      -1.275683      0.698721      7.140485
  C      -0.968079      3.884107      7.263123
  C      -0.977166      3.659029      5.723907
  N      -2.300848      3.425864      5.184650
  H      -0.491064      0.990598      6.421230
  H      -1.011490     -0.314191      7.495931
  H      -0.197267      1.702519      8.702365
  H      -1.857805      1.231909      9.141167
  H      -0.526381      4.551633      5.252902
  H      -0.340657      2.802198      5.464524
  H      -1.342339      4.902765      7.449799
  H       0.097391      3.867742      7.582251
  H      -4.880037      4.213472      8.726303
  H      -3.831661      4.781886      7.412077
  H      -3.124414      2.742405      9.581093
  H      -2.508154      4.401445      9.434143
  C      -5.335313     -3.716380      9.355319
  C      -6.492805     -3.586305      8.356056
  C      -6.020885     -3.611362      6.923983
  C      -6.087893     -4.778195      6.150951
  C      -5.648747     -4.790348      4.822443
  C      -5.140223     -3.631298      4.243201
  C      -5.047668     -2.458401      5.006938
  C      -4.604086     -1.190192      4.355951
  O      -4.761070     -1.009704      3.139065
  N      -4.063401     -0.219050      5.176047
  C      -3.030142     -0.477320      6.005570
  C      -5.484031     -2.458478      6.338382
  C      -3.184577      7.671212     -0.318860
  C      -2.596251      7.846137      1.088380
  C      -3.636552      7.676680      2.167469
  C      -4.361008      8.773197      2.652649
  C      -5.372195      8.599449      3.601813
  C      -5.676665      7.326237      4.079378
  C      -4.945104      6.218709      3.629460
  C      -5.325955      4.850202      4.126230
  O      -6.513755      4.512273      4.124888
  N      -4.328326      4.005025      4.547364
  C      -3.064456      4.427971      4.804441
  C      -3.934872      6.405482      2.675883
  C     -10.496267     -2.543560      3.040797
  C      -8.971672     -2.598535      2.872519
  C      -8.327429     -1.243087      3.026822
  C      -8.045368     -0.441569      1.911340
  C      -7.468041      0.821634      2.061378
  C      -7.132970      1.295712      3.328956
  C      -7.410775      0.506584      4.453367
  C      -7.112493      0.990547      5.831439
  O      -7.864577      0.727509      6.781908
  N      -5.952659      1.723064      5.983707
  C      -5.779098      2.493330      7.078337
  C      -8.023893     -0.741630      4.295512
  H      -4.794545     -4.663026      9.208677
  H      -4.614500     -2.895199      9.227730
  H      -5.703897     -3.688098     10.390902
  H      -7.213554     -4.402585      8.517896
  H      -7.030414     -2.642760      8.541033
  H      -6.505861     -5.686973      6.591530
  H      -5.719464     -5.708092      4.235709
  H      -4.825475     -3.609391      3.199341
  H      -2.570028     -1.466821      6.143571
  H      -5.454381     -1.527051      6.907188
  H      -2.409514      7.794499     -1.089122
  H      -3.628582      6.671804     -0.435399
  H      -3.976031      8.411333     -0.505947
  H      -1.788172      7.112624      1.239567
  H      -2.140722      8.845143      1.173637
  H      -4.132905      9.773894      2.277106
  H      -5.928765      9.464382      3.967486
  H      -6.480347      7.174960      4.801342
  H      -2.748544      5.480976      4.806580
  H      -3.378260      5.541305      2.303732
  H     -10.948984     -1.882935      2.286743
  H     -10.763549     -2.149606      4.032113
  H     -10.944019     -3.542764      2.935389
  H      -8.723688     -3.008522      1.880841
  H      -8.544853     -3.288243      3.618293
  H      -8.279653     -0.817249      0.911719
  H      -7.272664      1.437356      1.180796
  H      -6.698247      2.287103      3.468774
  H      -6.599855      2.859048      7.709352
  H      -8.237222     -1.335271      5.187305
  N      -3.626472      1.598108      3.094592
  H      -4.113758      2.335250      2.579530
  H      -4.040480      0.681396      2.837765
  H      -2.650283      1.611012      2.789947
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409971073831
  N      -2.554752      0.660891      6.464022
  Mo     -3.861329      1.962799      5.316590
  N      -4.513508      2.829275      7.183336
  C      -4.071290      3.903074      8.037821
  C      -2.832732      3.514038      8.851271
  N      -1.761633      2.975405      8.043488
  C      -1.248130      1.662636      8.335139
  C      -1.276207      0.698530      7.141634
  C      -0.967368      3.883685      7.261712
  C      -0.976313      3.657582      5.722597
  N      -2.299994      3.424624      5.183155
  H      -0.491317      0.989848      6.422447
  H      -1.012367     -0.314232      7.497767
  H      -0.198059      1.702902      8.703203
  H      -1.859028      1.233440      9.141683
  H      -0.525056      4.549719      5.251166
  H      -0.340130      2.800327      5.463864
  H      -1.341035      4.902700      7.447645
  H       0.098071      3.866943      7.580925
  H      -4.880045      4.214781      8.723601
  H      -3.831621      4.782057      7.408867
  H      -3.124557      2.745156      9.580380
  H      -2.508193      4.403971      9.431263
  C      -5.337143     -3.714339      9.356145
  C      -6.494020     -3.583988      8.356113
  C      -6.021284     -3.610313      6.924363
  C      -6.088812     -4.777557      6.152027
  C      -5.649030     -4.790844      4.823712
  C      -5.139585     -3.632488      4.243943
  C      -5.046558     -2.459168      5.007004
  C      -4.602822     -1.191382      4.355282
  O      -4.760235     -1.011358      3.138390
  N      -4.061831     -0.219899      5.174757
  C      -3.029448     -0.477831      6.005394
  C      -5.483297     -2.458171      6.338304
  C      -3.185182      7.671826     -0.317468
  C      -2.596418      7.847057      1.089545
  C      -3.636269      7.677337      2.169022
  C      -4.360303      8.773758      2.655036
  C      -5.371077      8.599762      3.604605
  C      -5.675575      7.326402      4.081739
  C      -4.944428      6.218959      3.630969
  C      -5.325232      4.850228      4.127019
  O      -6.513120      4.512577      4.126249
  N      -4.327576      4.004488      4.546784
  C      -3.063526      4.427108      4.803666
  C      -3.934592      6.405965      2.677024
  C     -10.494973     -2.545420      3.040913
  C      -8.970505     -2.599581      2.871187
  C      -8.326815     -1.243932      3.025916
  C      -8.045458     -0.441780      1.910731
  C      -7.468742      0.821670      2.061140
  C      -7.133502      1.295298      3.328838
  C      -7.410485      0.505457      4.452978
  C      -7.111804      0.989019      5.831131
  O      -7.863304      0.725458      6.781887
  N      -5.952085      1.721867      5.982953
  C      -5.778595      2.492767      7.077099
  C      -8.023115     -0.742926      4.294766
  H      -4.796935     -4.661402      9.210146
  H      -4.615814     -2.893632      9.228413
  H      -5.706195     -3.685327     10.391530
  H      -7.215403     -4.399702      8.518002
  H      -7.030979     -2.639943      8.540368
  H      -6.507739     -5.685723      6.592957
  H      -5.719978     -5.708916      4.237519
  H      -4.824515     -3.611426      3.200164
  H      -2.569126     -1.467195      6.143737
  H      -5.453099     -1.526512      6.906683
  H      -2.410423      7.795392     -1.087991
  H      -3.628823      6.672234     -0.433808
  H      -3.977000      8.411615     -0.504321
  H      -1.788026      7.113835      1.240497
  H      -2.141184      8.846214      1.174590
  H      -4.132237      9.774601      2.279859
  H      -5.927271      9.464659      3.970933
  H      -6.478951      7.174919      4.803999
  H      -2.747537      5.480081      4.806441
  H      -3.378222      5.541907      2.304252
  H     -10.948809     -1.884493      2.287797
  H     -10.761555     -2.152343      4.032767
  H     -10.942342     -3.544770      2.935192
  H      -8.723225     -3.008733      1.878994
  H      -8.542809     -3.289704      3.616075
  H      -8.279826     -0.817175      0.911021
  H      -7.274037      1.437924      1.180784
  H      -6.699211      2.286833      3.469039
  H      -6.599404      2.858594      7.707997
  H      -8.235890     -1.337116      5.186324
  N      -3.630215      1.598398      3.093087
  H      -4.121115      2.334398      2.579851
  H      -4.042177      0.680641      2.836802
  H      -2.654769      1.614620      2.786173
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409971341653
  N      -2.555183      0.660381      6.464740
  Mo     -3.860733      1.962005      5.315444
  N      -4.513121      2.829354      7.181659
  C      -4.071210      3.904085      8.035124
  C      -2.832829      3.516018      8.849340
  N      -1.761532      2.976190      8.042665
  C      -1.248940      1.663341      8.335626
  C      -1.276912      0.698291      7.142941
  C      -0.966621      3.883283      7.260193
  C      -0.975394      3.656058      5.721213
  N      -2.299075      3.423346      5.181545
  H      -0.491637      0.988828      6.423848
  H      -1.013489     -0.314281      7.499935
  H      -0.199005      1.703331      8.704109
  H      -1.860428      1.235190      9.142273
  H      -0.523572      4.547639      5.249278
  H      -0.339594      2.798315      5.463209
  H      -1.339615      4.902694      7.445346
  H       0.098770      3.866085      7.579534
  H      -4.880093      4.216434      8.720461
  H      -3.831465      4.782395      7.405263
  H      -3.124927      2.748188      9.579456
  H      -2.508379      4.406742      9.428151
  C      -5.339338     -3.712088      9.356838
  C      -6.495483     -3.581466      8.355952
  C      -6.021964     -3.609068      6.924504
  C      -6.090040     -4.776729      6.152884
  C      -5.649647     -4.791216      4.824764
  C      -5.139171     -3.633603      4.244439
  C      -5.045621     -2.459870      5.006786
  C      -4.601531     -1.192541      4.354387
  O      -4.759315     -1.012961      3.137479
  N      -4.060122     -0.220761      5.173213
  C      -3.028745     -0.478371      6.005108
  C      -5.482801     -2.457700      6.337942
  C      -3.185388      7.672538     -0.315799
  C      -2.596328      7.847989      1.091064
  C      -3.635862      7.677946      2.170798
  C      -4.359461      8.774271      2.657663
  C      -5.369920      8.600011      3.607529
  C      -5.674520      7.326484      4.084150
  C      -4.943771      6.219134      3.632547
  C      -5.324505      4.850211      4.127919
  O      -6.512438      4.512764      4.127849
  N      -4.326751      4.003961      4.546137
  C      -3.062492      4.426235      4.802846
  C      -3.934297      6.406384      2.678265
  C     -10.493058     -2.548236      3.042564
  C      -8.968872     -2.600885      2.869708
  C      -8.326049     -1.244890      3.024827
  C      -8.045710     -0.441953      1.909979
  C      -7.469765      0.821818      2.060807
  C      -7.134222      1.294932      3.328599
  C      -7.410118      0.504256      4.452448
  C      -7.110997      0.987336      5.830687
  O      -7.861871      0.723144      6.781734
  N      -5.951470      1.720625      5.982075
  C      -5.778101      2.492253      7.075669
  C      -8.022072     -0.744382      4.293841
  H      -4.799759     -4.659634      9.211675
  H      -4.617372     -2.891949      9.229079
  H      -5.709069     -3.682209     10.391948
  H      -7.217519     -4.396605      8.517861
  H      -7.031811     -2.636909      8.539395
  H      -6.509963     -5.684250      6.594197
  H      -5.720924     -5.709623      4.239137
  H      -4.823746     -3.613453      3.200749
  H      -2.568174     -1.467586      6.143745
  H      -5.452153     -1.525770      6.905836
  H      -2.410859      7.796371     -1.086512
  H      -3.628708      6.672790     -0.432013
  H      -3.977518      8.412042     -0.502458
  H      -1.787640      7.115053      1.241819
  H      -2.141404      8.847294      1.176005
  H      -4.131361      9.775280      2.282950
  H      -5.925747      9.464873      3.974500
  H      -6.477636      7.174819      4.806658
  H      -2.746403      5.479162      4.806291
  H      -3.378268      5.542410      2.304815
  H     -10.949104     -1.886904      2.291143
  H     -10.757963     -2.156514      4.035404
  H     -10.939756     -3.547870      2.936681
  H      -8.723231     -3.008643      1.876543
  H      -8.539267     -3.291597      3.612952
  H      -8.280318     -0.816956      0.910178
  H      -7.275968      1.438690      1.180683
  H      -6.700424      2.286635      3.469212
  H      -6.598980      2.858212      7.706410
  H      -8.234041     -1.339230      5.185150
  N      -3.634107      1.598970      3.091384
  H      -4.128720      2.333803      2.580064
  H      -4.043994      0.680179      2.835521
  H      -2.659480      1.618564      2.782054
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409971953116
  N      -2.555862      0.659904      6.465474
  Mo     -3.860282      1.961279      5.314227
  N      -4.513041      2.829626      7.179759
  C      -4.071396      3.905194      8.032283
  C      -2.833316      3.517937      8.847359
  N      -1.761755      2.977007      8.041828
  C      -1.250003      1.664111      8.336097
  C      -1.277886      0.698038      7.144285
  C      -0.966208      3.882980      7.258723
  C      -0.974627      3.654595      5.719903
  N      -2.298253      3.422090      5.179883
  H      -0.492148      0.987638      6.425301
  H      -1.014928     -0.314313      7.502267
  H      -0.200201      1.703879      8.704978
  H      -1.862026      1.237000      9.142886
  H      -0.522192      4.545590      5.247457
  H      -0.339162      2.796364      5.462729
  H      -1.338648      4.902750      7.443039
  H       0.099094      3.865428      7.578341
  H      -4.880481      4.218243      8.717065
  H      -3.831388      4.782859      7.401628
  H      -3.125809      2.751058      9.578327
  H      -2.508994      4.409346      9.425173
  C      -5.340827     -3.710264      9.357347
  C      -6.496433     -3.579463      8.355881
  C      -6.022487     -3.608090      6.924595
  C      -6.091055     -4.776099      6.153564
  C      -5.650350     -4.791567      4.825559
  C      -5.139085     -3.634554      4.244711
  C      -5.045057     -2.460495      5.006447
  C      -4.600564     -1.193574      4.353503
  O      -4.758605     -1.014407      3.136553
  N      -4.058731     -0.221578      5.171733
  C      -3.028349     -0.478875      6.004891
  C      -5.482473     -2.457349      6.337544
  C      -3.184705      7.673848     -0.313893
  C      -2.595692      7.849213      1.093006
  C      -3.635184      7.678661      2.172709
  C      -4.358476      8.774813      2.660408
  C      -5.368840      8.600143      3.610307
  C      -5.673594      7.326373      4.086192
  C      -4.943118      6.219192      3.633781
  C      -5.323823      4.850050      4.128396
  O      -6.511766      4.512722      4.128833
  N      -4.325975      4.003417      4.545255
  C      -3.061523      4.425362      4.801837
  C      -3.933819      6.406836      2.679388
  C     -10.491203     -2.551374      3.046326
  C      -8.967523     -2.602156      2.868371
  C      -8.325518     -1.245798      3.023571
  C      -8.045991     -0.442355      1.908915
  C      -7.470631      0.821682      2.059962
  C      -7.134826      1.294515      3.327763
  C      -7.409890      0.503309      4.451471
  C      -7.110523      0.986159      5.829728
  O      -7.861053      0.721646      6.780940
  N      -5.951101      1.719683      5.980846
  C      -5.777938      2.492110      7.073843
  C      -8.021319     -0.745536      4.292666
  H      -4.801812     -4.658247      9.212974
  H      -4.618267     -2.890660      9.229558
  H      -5.711139     -3.679559     10.392222
  H      -7.218995     -4.394118      8.517899
  H      -7.032267     -2.634487      8.538621
  H      -6.511665     -5.683119      6.595263
  H      -5.722023     -5.710243      4.240407
  H      -4.823477     -3.615164      3.201063
  H      -2.567574     -1.467949      6.143888
  H      -5.451511     -1.525166      6.905000
  H      -2.410221      7.798027     -1.084596
  H      -3.627754      6.673997     -0.430270
  H      -3.977044      8.413164     -0.500404
  H      -1.786771      7.116501      1.243610
  H      -2.141073      8.848637      1.178149
  H      -4.130258      9.776040      2.286348
  H      -5.924436      9.464894      3.977886
  H      -6.476599      7.174433      4.808764
  H      -2.745299      5.478233      4.805867
  H      -3.378098      5.542977      2.305244
  H     -10.950485     -1.889493      2.297367
  H     -10.753205     -2.161325      4.040594
  H     -10.937178     -3.551341      2.940589
  H      -8.724740     -3.008100      1.873771
  H      -8.534909     -3.293634      3.609169
  H      -8.280849     -0.817102      0.909081
  H      -7.277557      1.438934      1.179944
  H      -6.701381      2.286350      3.468608
  H      -6.598940      2.858429      7.704224
  H      -8.232652     -1.340787      5.183857
  N      -3.637619      1.599368      3.089658
  H      -4.135431      2.333133      2.579932
  H      -4.045676      0.679670      2.834158
  H      -2.663719      1.621835      2.778205
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409971815168
  N      -2.556442      0.659669      6.465906
  Mo     -3.860119      1.961028      5.313556
  N      -4.513287      2.829913      7.178588
  C      -4.071799      3.905805      8.030745
  C      -2.834008      3.518801      8.846380
  N      -1.762182      2.977447      8.041522
  C      -1.250792      1.664545      8.336405
  C      -1.278653      0.697871      7.145084
  C      -0.966330      3.882954      7.258194
  C      -0.974346      3.653981      5.719476
  N      -2.297871      3.421547      5.179099
  H      -0.492593      0.986834      6.426179
  H      -1.015993     -0.314338      7.503706
  H      -0.201040      1.704259      8.705425
  H      -1.862989      1.237950      9.143335
  H      -0.521544      4.544664      5.246797
  H      -0.338993      2.795509      5.462827
  H      -1.338629      4.902860      7.442060
  H       0.098883      3.865339      7.578111
  H      -4.881069      4.219220      8.715143
  H      -3.831491      4.783201      7.399826
  H      -3.126837      2.752283      9.577598
  H      -2.509851      4.410457      9.423910
  C      -5.341930     -3.709424      9.357074
  C      -6.497194     -3.578635      8.355273
  C      -6.023014     -3.607619      6.924057
  C      -6.091709     -4.775750      6.153209
  C      -5.650859     -4.791556      4.825274
  C      -5.139240     -3.634752      4.244275
  C      -5.045055     -2.460609      5.005808
  C      -4.600180     -1.193871      4.352764
  O      -4.758183     -1.014830      3.135769
  N      -4.058118     -0.221906      5.170792
  C      -3.028321     -0.479083      6.004689
  C      -5.482659     -2.457109      6.336868
  C      -3.183442      7.674670     -0.312799
  C      -2.594811      7.849912      1.094282
  C      -3.634547      7.679037      2.173706
  C      -4.357819      8.775075      2.661689
  C      -5.368346      8.600154      3.611368
  C      -5.673225      7.326238      4.086802
  C      -4.942751      6.219168      3.634141
  C      -5.323471      4.849949      4.128452
  O      -6.511401      4.512658      4.129142
  N      -4.325562      4.003189      4.544668
  C      -3.061039      4.424992      4.801277
  C      -3.933366      6.407063      2.679879
  C     -10.489458     -2.554168      3.052657
  C      -8.966578     -2.602835      2.867346
  C      -8.325198     -1.246170      3.022453
  C      -8.046091     -0.442467      1.907906
  C      -7.471045      0.821726      2.059086
  C      -7.135134      1.294432      3.326877
  C      -7.409802      0.502959      4.450518
  C      -7.110432      0.985715      5.828793
  O      -7.860956      0.721105      6.779985
  N      -5.951074      1.719305      5.979935
  C      -5.778121      2.492157      7.072623
  C      -8.020907     -0.746004      4.291594
  H      -4.803135     -4.657613      9.213250
  H      -4.619050     -2.890087      9.229397
  H      -5.712701     -3.678265     10.391780
  H      -7.219960     -4.393110      8.517290
  H      -7.032930     -2.633513      8.537590
  H      -6.512544     -5.682608      6.595031
  H      -5.722735     -5.710312      4.240272
  H      -4.823513     -3.615642      3.200659
  H      -2.567443     -1.468088      6.143857
  H      -5.451711     -1.524818      6.904149
  H      -2.408787      7.798992     -1.083304
  H      -3.626389      6.674800     -0.429397
  H      -3.975791      8.413951     -0.499406
  H      -1.785807      7.117308      1.244963
  H      -2.140379      8.849396      1.179692
  H      -4.129467      9.776424      2.288039
  H      -5.923960      9.464817      3.979123
  H      -6.476318      7.174144      4.809244
  H      -2.744747      5.477834      4.805596
  H      -3.377764      5.543253      2.305459
  H     -10.953046     -1.891406      2.307144
  H     -10.747145     -2.166286      4.048899
  H     -10.934760     -3.554460      2.947226
  H      -8.728076     -3.006361      1.870740
  H      -8.529740     -3.295424      3.604645
  H      -8.281093     -0.817052      0.908050
  H      -7.278344      1.439154      1.179106
  H      -6.701901      2.286344      3.467857
  H      -6.599243      2.858728      7.702711
  H      -8.231900     -1.341432      5.182750
  N      -3.639019      1.599727      3.088739
  H      -4.138016      2.333081      2.579589
  H      -4.046354      0.679683      2.833309
  H      -2.665401      1.623254      2.776460
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409972112185
  N      -2.556792      0.659652      6.465982
  Mo     -3.860180      1.961101      5.313304
  N      -4.513751      2.830055      7.178068
  C      -4.072359      3.905848      8.030365
  C      -2.834809      3.518680      8.846273
  N      -1.762751      2.977485      8.041623
  C      -1.251279      1.664636      8.336538
  C      -1.279098      0.697798      7.145324
  C      -0.966881      3.883097      7.258419
  C      -0.974483      3.654040      5.719735
  N      -2.297869      3.421566      5.179028
  H      -0.492877      0.986513      6.426488
  H      -1.016569     -0.314358      7.504202
  H      -0.201523      1.704459      8.705521
  H      -1.863387      1.238060      9.143551
  H      -0.521549      4.544674      5.247090
  H      -0.339048      2.795553      5.463323
  H      -1.339387      4.902949      7.442167
  H       0.098252      3.865669      7.578623
  H      -4.881802      4.219322      8.714536
  H      -3.831780      4.783294      7.399610
  H      -3.127854      2.752016      9.577253
  H      -2.510829      4.410221      9.424096
  C      -5.342474     -3.709558      9.356413
  C      -6.497623     -3.578643      8.354568
  C      -6.023420     -3.607549      6.923338
  C      -6.092098     -4.775632      6.152386
  C      -5.651275     -4.791328      4.824465
  C      -5.139603     -3.634471      4.243564
  C      -5.045398     -2.460411      5.005193
  C      -4.600203     -1.193724      4.352294
  O      -4.757908     -1.014671      3.135241
  N      -4.058149     -0.221902      5.170406
  C      -3.028539     -0.479064      6.004545
  C      -5.483054     -2.457015      6.336252
  C      -3.182030      7.675321     -0.312397
  C      -2.593966      7.850361      1.094949
  C      -3.634101      7.679257      2.173955
  C      -4.357633      8.775176      2.661817
  C      -5.368478      8.600056      3.611117
  C      -5.673377      7.326049      4.086311
  C      -4.942651      6.219088      3.633786
  C      -5.323398      4.849847      4.128044
  O      -6.511305      4.512523      4.128643
  N      -4.325478      4.003158      4.544302
  C      -3.060998      4.425001      4.801061
  C      -3.932987      6.407199      2.679853
  C     -10.488201     -2.555964      3.060178
  C      -8.966308     -2.602876      2.866551
  C      -8.325072     -1.246092      3.021403
  C      -8.045702     -0.442518      1.906851
  C      -7.470515      0.821642      2.058035
  C      -7.134755      1.294420      3.325816
  C      -7.409730      0.503071      4.449488
  C      -7.110665      0.985936      5.827779
  O      -7.861555      0.721528      6.778756
  N      -5.951283      1.719360      5.979234
  C      -5.778560      2.492302      7.071882
  C      -8.020908     -0.745832      4.290554
  H      -4.803822     -4.657864      9.212806
  H      -4.619362     -2.890405      9.228863
  H      -5.713418     -3.678238     10.391063
  H      -7.220512     -4.393018      8.516533
  H      -7.033338     -2.633479      8.536773
  H      -6.512864     -5.682551      6.594148
  H      -5.723255     -5.710025      4.239381
  H      -4.823864     -3.615287      3.199952
  H      -2.567653     -1.468057      6.143794
  H      -5.452187     -1.524732      6.903558
  H      -2.407070      7.799697     -1.082586
  H      -3.624972      6.675483     -0.429297
  H      -3.974269      8.414666     -0.499221
  H      -1.784985      7.117772      1.245820
  H      -2.139630      8.849860      1.180689
  H      -4.129208      9.776583      2.288371
  H      -5.924335      9.464610      3.978758
  H      -6.476694      7.173825      4.808478
  H      -2.744708      5.477844      4.805419
  H      -3.377258      5.543440      2.305496
  H     -10.956301     -1.892076      2.318505
  H     -10.740879     -2.170334      4.058573
  H     -10.933154     -3.556447      2.955134
  H      -8.732810     -3.003845      1.867740
  H      -8.524890     -3.296792      3.599898
  H      -8.280641     -0.817107      0.906985
  H      -7.277619      1.438951      1.178014
  H      -6.701460      2.286302      3.466806
  H      -6.599811      2.859061      7.701700
  H      -8.232073     -1.341112      5.181770
  N      -3.638699      1.599805      3.088487
  H      -4.137350      2.333182      2.579025
  H      -4.046103      0.679794      2.832989
  H      -2.664988      1.623048      2.776435
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409972049019
  N      -2.556875      0.659750      6.465873
  Mo     -3.860261      1.961311      5.313316
  N      -4.514130      2.830115      7.177995
  C      -4.072785      3.905661      8.030620
  C      -2.835415      3.518170      8.846629
  N      -1.763223      2.977275      8.041936
  C      -1.251566      1.664473      8.336669
  C      -1.279250      0.697768      7.145319
  C      -0.967381      3.883165      7.259008
  C      -0.974708      3.654322      5.720298
  N      -2.297991      3.421854      5.179374
  H      -0.492963      0.986560      6.426590
  H      -1.016770     -0.314411      7.504158
  H      -0.201818      1.704396      8.705662
  H      -1.863614      1.237697      9.143623
  H      -0.521749      4.545039      5.247833
  H      -0.339181      2.795896      5.463899
  H      -1.340095      4.902923      7.442843
  H       0.097699      3.865881      7.579396
  H      -4.882349      4.219087      8.714666
  H      -3.831987      4.783242      7.400136
  H      -3.128597      2.751206      9.577235
  H      -2.511532      4.409464      9.424897
  C      -5.342595     -3.710202      9.355751
  C      -6.497801     -3.578966      8.354048
  C      -6.023678     -3.607636      6.922774
  C      -6.092349     -4.775603      6.151614
  C      -5.651611     -4.791026      4.823672
  C      -5.139983     -3.634043      4.242971
  C      -5.045752     -2.460113      5.004813
  C      -4.600368     -1.193414      4.352075
  O      -4.757782     -1.014293      3.134989
  N      -4.058404     -0.221727      5.170367
  C      -3.028744     -0.478927      6.004438
  C      -5.483386     -2.456993      6.335880
  C      -3.181233      7.675842     -0.312580
  C      -2.593505      7.850619      1.094937
  C      -3.633889      7.679410      2.173686
  C      -4.357706      8.775247      2.661329
  C      -5.368761      8.600008      3.610375
  C      -5.673586      7.325966      4.085526
  C      -4.942594      6.219086      3.633223
  C      -5.323351      4.849831      4.127508
  O      -6.511246      4.512450      4.127791
  N      -4.325479      4.003257      4.544158
  C      -3.061091      4.425213      4.801117
  C      -3.932716      6.407327      2.679544
  C     -10.487548     -2.556736      3.065543
  C      -8.966376     -2.602745      2.866253
  C      -8.325014     -1.245959      3.020834
  C      -8.045194     -0.442656      1.906213
  C      -7.469777      0.821429      2.057311
  C      -7.134258      1.294391      3.325080
  C      -7.409703      0.503300      4.448830
  C      -7.110954      0.986354      5.827124
  O      -7.862207      0.722193      6.777899
  N      -5.951520      1.719593      5.978871
  C      -5.778945      2.492465      7.071603
  C      -8.021058     -0.745509      4.289972
  H      -4.804107     -4.658586      9.212040
  H      -4.619309     -2.891193      9.228247
  H      -5.713414     -3.678928     10.390450
  H      -7.220819     -4.393238      8.515939
  H      -7.033414     -2.633771      8.536395
  H      -6.513018     -5.682637      6.593232
  H      -5.723634     -5.709612      4.238421
  H      -4.824279     -3.614645      3.199352
  H      -2.567885     -1.467935      6.143676
  H      -5.452518     -1.524780      6.903310
  H      -2.406060      7.800229     -1.082556
  H      -3.624260      6.676068     -0.429740
  H      -3.973334      8.415313     -0.499511
  H      -1.784616      7.117944      1.245891
  H      -2.139122      8.850078      1.180932
  H      -4.129294      9.776663      2.287891
  H      -5.924859      9.464473      3.977859
  H      -6.477069      7.173652      4.807489
  H      -2.744836      5.478064      4.805412
  H      -3.376778      5.543621      2.305369
  H     -10.958571     -1.892037      2.326454
  H     -10.736765     -2.172540      4.065350
  H     -10.932441     -3.557269      2.960789
  H      -8.736346     -3.002068      1.865987
  H      -8.521918     -3.297582      3.596916
  H      -8.279954     -0.817364      0.906357
  H      -7.276527      1.438527      1.177217
  H      -6.700854      2.286233      3.465996
  H      -6.600278      2.859317      7.701252
  H      -8.232540     -1.340542      5.181286
  N      -3.637743      1.599746      3.088625
  H      -4.135532      2.333306      2.578586
  H      -4.045545      0.679926      2.833058
  H      -2.663837      1.622215      2.777127
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409971883621
  N      -2.556849      0.659809      6.465661
  Mo     -3.860230      1.961408      5.313133
  N      -4.514345      2.830084      7.177764
  C      -4.073112      3.905487      8.030639
  C      -2.835916      3.517786      8.846797
  N      -1.763636      2.977037      8.042094
  C      -1.251880      1.664275      8.336787
  C      -1.279324      0.697712      7.145300
  C      -0.967723      3.883085      7.259405
  C      -0.974825      3.654419      5.720654
  N      -2.298024      3.422032      5.179543
  H      -0.492948      0.986644      6.426727
  H      -1.016920     -0.314508      7.504069
  H      -0.202182      1.704258      8.705923
  H      -1.864011      1.237347      9.143597
  H      -0.521802      4.545203      5.248374
  H      -0.339267      2.796013      5.464266
  H      -1.340516      4.902803      7.443295
  H       0.097313      3.865826      7.579943
  H      -4.882816      4.218907      8.714520
  H      -3.832115      4.783134      7.400317
  H      -3.129223      2.750633      9.577152
  H      -2.512083      4.408908      9.425362
  C      -5.343323     -3.710452      9.355315
  C      -6.498415     -3.578740      8.353547
  C      -6.024118     -3.607464      6.922329
  C      -6.092847     -4.775408      6.151134
  C      -5.651974     -4.790816      4.823232
  C      -5.140185     -3.633863      4.242632
  C      -5.045888     -2.459952      5.004528
  C      -4.600284     -1.193345      4.351774
  O      -4.757425     -1.014297      3.134644
  N      -4.058426     -0.221668      5.170134
  C      -3.028781     -0.478848      6.004211
  C      -5.483643     -2.456869      6.335543
  C      -3.180620      7.676805     -0.312596
  C      -2.593119      7.851199      1.095055
  C      -3.633666      7.679785      2.173611
  C      -4.357745      8.775481      2.661187
  C      -5.368938      8.600023      3.610039
  C      -5.673664      7.325900      4.085033
  C      -4.942432      6.219152      3.632782
  C      -5.323182      4.849808      4.126881
  O      -6.511065      4.512350      4.126705
  N      -4.325390      4.003306      4.543911
  C      -3.061079      4.425355      4.801069
  C      -3.932385      6.407623      2.679334
  C     -10.486689     -2.557823      3.070603
  C      -8.966224     -2.602897      2.865913
  C      -8.324840     -1.246070      3.020275
  C      -8.044767     -0.442937      1.905616
  C      -7.469229      0.821119      2.056642
  C      -7.133869      1.294209      3.324399
  C      -7.409559      0.503255      4.448197
  C      -7.111018      0.986449      5.826501
  O      -7.862463      0.722396      6.777162
  N      -5.951596      1.719650      5.978407
  C      -5.779153      2.492465      7.071218
  C      -8.020987     -0.745508      4.289402
  H      -4.805160     -4.659023      9.211595
  H      -4.619715     -2.891716      9.227841
  H      -5.714096     -3.679096     10.390030
  H      -7.221757     -4.392746      8.515329
  H      -7.033727     -2.633376      8.535896
  H      -6.513655     -5.682418      6.592663
  H      -5.724033     -5.709376      4.237941
  H      -4.824388     -3.614428      3.199043
  H      -2.567909     -1.467851      6.143463
  H      -5.452692     -1.524659      6.902980
  H      -2.405294      7.801319     -1.082393
  H      -3.623695      6.677095     -0.430089
  H      -3.972623      8.416382     -0.499502
  H      -1.784309      7.118432      1.245970
  H      -2.138684      8.850608      1.181359
  H      -4.129388      9.776937      2.287826
  H      -5.925242      9.464363      3.977507
  H      -6.477269      7.173408      4.806824
  H      -2.744847      5.478215      4.805370
  H      -3.376210      5.544030      2.305239
  H     -10.960536     -1.892328      2.334037
  H     -10.732634     -2.175074      4.071770
  H     -10.931496     -3.558417      2.966045
  H      -8.739476     -3.000613      1.864267
  H      -8.518852     -3.298619      3.593975
  H      -8.279419     -0.817734      0.905770
  H      -7.275805      1.438103      1.176511
  H      -6.700450      2.286053      3.465253
  H      -6.600568      2.859349      7.700740
  H      -8.232627     -1.340384      5.180782
  N      -3.637216      1.599702      3.088519
  H      -4.134681      2.333259      2.578156
  H      -4.045089      0.679918      2.832931
  H      -2.663221      1.621939      2.777271
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409972091369
  N      -2.556839      0.659923      6.465486
  Mo     -3.860280      1.961574      5.313106
  N      -4.514514      2.830172      7.177718
  C      -4.073320      3.905464      8.030773
  C      -2.836260      3.517555      8.847027
  N      -1.763976      2.976847      8.042280
  C      -1.252198      1.664088      8.336952
  C      -1.279408      0.697711      7.145302
  C      -0.967957      3.882984      7.259798
  C      -0.974996      3.654528      5.721001
  N      -2.298169      3.422291      5.179815
  H      -0.492953      0.986826      6.426896
  H      -1.017069     -0.314571      7.503928
  H      -0.202569      1.704055      8.706290
  H      -1.864490      1.237027      9.143567
  H      -0.521903      4.545365      5.248884
  H      -0.339483      2.796114      5.464542
  H      -1.340710      4.902698      7.443795
  H       0.097059      3.865632      7.580388
  H      -4.883096      4.218912      8.714550
  H      -3.832156      4.783124      7.400535
  H      -3.129694      2.750277      9.577197
  H      -2.512403      4.408532      9.425801
  C      -5.343632     -3.710991      9.354890
  C      -6.498704     -3.578791      8.353147
  C      -6.024343     -3.607440      6.921953
  C      -6.093164     -4.775306      6.150656
  C      -5.652221     -4.790621      4.822763
  C      -5.140328     -3.633663      4.242298
  C      -5.045960     -2.459808      5.004309
  C      -4.600311     -1.193195      4.351592
  O      -4.757330     -1.014111      3.134466
  N      -4.058549     -0.221516      5.170051
  C      -3.028865     -0.478710      6.004048
  C      -5.483735     -2.456839      6.335304
  C      -3.180164      7.677493     -0.312800
  C      -2.592756      7.851414      1.094941
  C      -3.633428      7.679962      2.173369
  C      -4.357651      8.775622      2.660823
  C      -5.368950      8.600112      3.609548
  C      -5.673669      7.325977      4.084516
  C      -4.942313      6.219268      3.632371
  C      -5.323093      4.849887      4.126354
  O      -6.510967      4.512355      4.125714
  N      -4.325408      4.003464      4.543830
  C      -3.061154      4.425590      4.801154
  C      -3.932130      6.407789      2.679079
  C     -10.486096     -2.558613      3.073684
  C      -8.966040     -2.603067      2.865950
  C      -8.324751     -1.246161      3.020150
  C      -8.044663     -0.443099      1.905459
  C      -7.469150      0.820986      2.056408
  C      -7.133844      1.294176      3.324140
  C      -7.409555      0.503277      4.447981
  C      -7.111080      0.986558      5.826285
  O      -7.862540      0.722492      6.776930
  N      -5.951703      1.719832      5.978210
  C      -5.779325      2.492584      7.071100
  C      -8.020940     -0.745506      4.289259
  H      -4.805728     -4.659683      9.210973
  H      -4.619815     -2.892431      9.227447
  H      -5.714266     -3.679708     10.389654
  H      -7.222279     -4.392620      8.514788
  H      -7.033746     -2.633312      8.535670
  H      -6.514105     -5.682309      6.592066
  H      -5.724303     -5.709125      4.237387
  H      -4.824490     -3.614128      3.198724
  H      -2.567974     -1.467719      6.143245
  H      -5.452666     -1.524681      6.902820
  H      -2.404727      7.802055     -1.082480
  H      -3.623417      6.677898     -0.430600
  H      -3.972000      8.417271     -0.499612
  H      -1.784130      7.118425      1.245765
  H      -2.138096      8.850699      1.181526
  H      -4.129295      9.777074      2.287450
  H      -5.925348      9.464416      3.976962
  H      -6.477366      7.173438      4.806193
  H      -2.744932      5.478449      4.805411
  H      -3.375803      5.544241      2.305105
  H     -10.961598     -1.892727      2.338544
  H     -10.730226     -2.176682      4.075604
  H     -10.930797     -3.559269      2.969247
  H      -8.741105     -2.999903      1.863549
  H      -8.516993     -3.299237      3.592560
  H      -8.279269     -0.817973      0.905631
  H      -7.275733      1.437933      1.176250
  H      -6.700479      2.286052      3.464928
  H      -6.600778      2.859434      7.700586
  H      -8.232579     -1.340314      5.180685
  N      -3.636783      1.599750      3.088565
  H      -4.133935      2.333355      2.577960
  H      -4.044805      0.680045      2.832954
  H      -2.662722      1.621687      2.777492
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409972206281
  N      -2.556835      0.659913      6.465274
  Mo     -3.860203      1.961498      5.312687
  N      -4.514546      2.830201      7.177200
  C      -4.073458      3.905641      8.030158
  C      -2.836567      3.517769      8.846682
  N      -1.764314      2.976730      8.042092
  C      -1.252748      1.663959      8.337131
  C      -1.279588      0.697604      7.145465
  C      -0.967971      3.882622      7.259658
  C      -0.974981      3.654146      5.720832
  N      -2.298164      3.422211      5.179584
  H      -0.492919      0.986768      6.427318
  H      -1.017440     -0.314721      7.504094
  H      -0.203275      1.703820      8.706926
  H      -1.865483      1.236998      9.143456
  H      -0.521656      4.544898      5.248780
  H      -0.339663      2.795581      5.464421
  H      -1.340430      4.902456      7.443588
  H       0.097020      3.864964      7.580299
  H      -4.883349      4.219302      8.713694
  H      -3.832094      4.783119      7.399746
  H      -3.130189      2.750662      9.576956
  H      -2.512625      4.408797      9.425319
  C      -5.344335     -3.710901      9.354942
  C      -6.499255     -3.578103      8.353072
  C      -6.024693     -3.607082      6.921963
  C      -6.093691     -4.775042      6.150850
  C      -5.652551     -4.790662      4.823009
  C      -5.140362     -3.633913      4.242430
  C      -5.045847     -2.459937      5.004270
  C      -4.600089     -1.193486      4.351308
  O      -4.757049     -1.014614      3.134159
  N      -4.058337     -0.221638      5.169621
  C      -3.028776     -0.478723      6.003759
  C      -5.483745     -2.456684      6.335211
  C      -3.179706      7.679226     -0.312468
  C      -2.592278      7.852173      1.095379
  C      -3.633027      7.680465      2.173691
  C      -4.357281      8.776008      2.661366
  C      -5.368627      8.600266      3.609993
  C      -5.673393      7.326018      4.084632
  C      -4.942024      6.219422      3.632239
  C      -5.322829      4.849878      4.125725
  O      -6.510685      4.512228      4.124428
  N      -4.325288      4.003491      4.543527
  C      -3.061019      4.425606      4.800933
  C      -3.931768      6.408166      2.679073
  C     -10.485211     -2.560024      3.076387
  C      -8.965533     -2.603705      2.865823
  C      -8.324511     -1.246646      3.019863
  C      -8.044606     -0.443581      1.905149
  C      -7.469253      0.820597      2.056016
  C      -7.133929      1.293872      3.323709
  C      -7.409464      0.502953      4.447588
  C      -7.110976      0.986314      5.825875
  O      -7.862326      0.722178      6.776580
  N      -5.951667      1.719738      5.977694
  C      -5.779354      2.492591      7.070538
  C      -8.020688     -0.745908      4.288952
  H      -4.806904     -4.659861      9.211012
  H      -4.620123     -2.892697      9.227446
  H      -5.714922     -3.679435     10.389711
  H      -7.223278     -4.391551      8.514639
  H      -7.033786     -2.632335      8.535563
  H      -6.514951     -5.681864      6.592323
  H      -5.724710     -5.709250      4.237771
  H      -4.824398     -3.614574      3.198889
  H      -2.567815     -1.467699      6.143008
  H      -5.452504     -1.524449      6.902588
  H      -2.404205      7.804046     -1.082043
  H      -3.623208      6.679814     -0.430872
  H      -3.971346      8.419313     -0.498887
  H      -1.783911      7.118825      1.245832
  H      -2.137269      8.851252      1.182525
  H      -4.128892      9.777542      2.288235
  H      -5.925027      9.464479      3.977620
  H      -6.477134      7.173301      4.806223
  H      -2.744744      5.478445      4.805257
  H      -3.375364      5.544735      2.304944
  H     -10.962362     -1.893821      2.342602
  H     -10.727690     -2.178910      4.079016
  H     -10.929703     -3.560785      2.972049
  H      -8.742235     -2.999713      1.862732
  H      -8.514868     -3.300238      3.591092
  H      -8.279230     -0.818522      0.905349
  H      -7.276013      1.437573      1.175840
  H      -6.700688      2.285817      3.464425
  H      -6.600865      2.859499      7.699916
  H      -8.232181     -1.340714      5.180411
  N      -3.637625      1.599804      3.088051
  H      -4.135704      2.333023      2.577790
  H      -4.045094      0.679821      2.832570
  H      -2.663786      1.622582      2.776333
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409972553876
  N      -2.556899      0.659978      6.465111
  Mo     -3.860273      1.961586      5.312531
  N      -4.514652      2.830365      7.176981
  C      -4.073591      3.905888      8.029870
  C      -2.836839      3.517968      8.846581
  N      -1.764645      2.976650      8.042101
  C      -1.253289      1.663831      8.337371
  C      -1.279816      0.697559      7.145640
  C      -0.968041      3.882367      7.259741
  C      -0.975122      3.653991      5.720885
  N      -2.298345      3.422340      5.179637
  H      -0.492936      0.986776      6.427746
  H      -1.017826     -0.314826      7.504204
  H      -0.203961      1.703556      8.707590
  H      -1.866426      1.236917      9.143412
  H      -0.521621      4.544690      5.248908
  H      -0.339991      2.795310      5.464411
  H      -1.340210      4.902299      7.443715
  H       0.096944      3.864389      7.580368
  H      -4.883537      4.219704      8.713264
  H      -3.832064      4.783228      7.399338
  H      -3.130654      2.750997      9.576922
  H      -2.512795      4.409015      9.425122
  C      -5.344668     -3.711186      9.354698
  C      -6.499505     -3.577959      8.352760
  C      -6.024837     -3.606965      6.921694
  C      -6.093898     -4.774915      6.150595
  C      -5.652639     -4.790606      4.822783
  C      -5.140319     -3.633919      4.242220
  C      -5.045774     -2.459930      5.004046
  C      -4.600054     -1.193472      4.351062
  O      -4.757075     -1.014581      3.133937
  N      -4.058332     -0.221559      5.169368
  C      -3.028816     -0.478638      6.003531
  C      -5.483727     -2.456615      6.334967
  C      -3.179017      7.680466     -0.312454
  C      -2.591590      7.852306      1.095527
  C      -3.632515      7.680590      2.173668
  C      -4.356742      8.776162      2.661323
  C      -5.368224      8.600441      3.609805
  C      -5.673167      7.326190      4.084331
  C      -4.941835      6.219574      3.631955
  C      -5.322733      4.849996      4.125225
  O      -6.510573      4.512262      4.123411
  N      -4.325342      4.003695      4.543456
  C      -3.061061      4.425801      4.800938
  C      -3.931444      6.408281      2.678921
  C     -10.484410     -2.561462      3.078570
  C      -8.964991     -2.604237      2.866000
  C      -8.324447     -1.246943      3.019930
  C      -8.045027     -0.443723      1.905222
  C      -7.470011      0.820617      2.056043
  C      -7.134529      1.293907      3.323682
  C      -7.409598      0.502836      4.447576
  C      -7.110965      0.986189      5.825841
  O      -7.862085      0.721872      6.776670
  N      -5.951764      1.719854      5.977485
  C      -5.779456      2.492725      7.070332
  C      -8.020506     -0.746181      4.289000
  H      -4.807482     -4.660262      9.210628
  H      -4.620275     -2.893133      9.227264
  H      -5.715252     -3.679747     10.389463
  H      -7.223749     -4.391241      8.514176
  H      -7.033752     -2.632056      8.535369
  H      -6.515325     -5.681674      6.592039
  H      -5.724808     -5.709199      4.237556
  H      -4.824280     -3.614605      3.198702
  H      -2.567824     -1.467609      6.142743
  H      -5.452434     -1.524384      6.902344
  H      -2.403403      7.805380     -1.081903
  H      -3.622979      6.681332     -0.431469
  H      -3.970300      8.421030     -0.498500
  H      -1.783657      7.118409      1.245642
  H      -2.135999      8.851071      1.183255
  H      -4.128226      9.777706      2.288293
  H      -5.924585      9.464680      3.977428
  H      -6.477004      7.173498      4.805819
  H      -2.744738      5.478615      4.805238
  H      -3.375044      5.544850      2.304794
  H     -10.962915     -1.895140      2.345780
  H     -10.725788     -2.181007      4.081720
  H     -10.928530     -3.562396      2.974296
  H      -8.742771     -2.999626      1.862426
  H      -8.513063     -3.300931      3.590332
  H      -8.279781     -0.818665      0.905455
  H      -7.277175      1.437724      1.175871
  H      -6.701521      2.285964      3.464356
  H      -6.600979      2.859576      7.699722
  H      -8.231650     -1.341109      5.180461
  N      -3.638118      1.600068      3.087838
  H      -4.136723      2.333132      2.577863
  H      -4.045361      0.679982      2.832384
  H      -2.664432      1.623240      2.775660
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409972408195
  N      -2.557105      0.659763      6.465018
  Mo     -3.860117      1.961169      5.311629
  N      -4.514570      2.830505      7.175793
  C      -4.073651      3.906618      8.028044
  C      -2.837106      3.519140      8.845296
  N      -1.765009      2.976798      8.041383
  C      -1.254351      1.663913      8.337674
  C      -1.280369      0.697278      7.146273
  C      -0.967734      3.881665      7.258735
  C      -0.974864      3.652836      5.719912
  N      -2.298173      3.421701      5.178631
  H      -0.492999      0.986135      6.428767
  H      -1.018814     -0.315088      7.505194
  H      -0.205314      1.703341      8.708755
  H      -1.868377      1.237577      9.143337
  H      -0.520874      4.543187      5.247753
  H      -0.340169      2.793769      5.463687
  H      -1.339179      4.901934      7.442330
  H       0.097221      3.863034      7.579412
  H      -4.883745      4.220952      8.711023
  H      -3.831893      4.783461      7.396919
  H      -3.131250      2.752930      9.576309
  H      -2.512851      4.410621      9.423028
  C      -5.345482     -3.710290      9.355331
  C      -6.500025     -3.576702      8.353071
  C      -6.025048     -3.606402      6.922132
  C      -6.094203     -4.774666      6.151538
  C      -5.652665     -4.791069      4.823822
  C      -5.140013     -3.634749      4.242822
  C      -5.045399     -2.460443      5.004136
  C      -4.599640     -1.194245      4.350670
  O      -4.756865     -1.015764      3.133511
  N      -4.057781     -0.222029      5.168534
  C      -3.028660     -0.478891      6.003215
  C      -5.483554     -2.456420      6.334993
  C      -3.178254      7.683902     -0.311404
  C      -2.590599      7.853535      1.096753
  C      -3.631600      7.681355      2.174747
  C      -4.355558      8.776793      2.663103
  C      -5.367059      8.600713      3.611494
  C      -5.672283      7.326241      4.085269
  C      -4.941221      6.219759      3.632182
  C      -5.322235      4.849909      4.124512
  O      -6.510041      4.512025      4.121797
  N      -4.325068      4.003595      4.542888
  C      -3.060626      4.425477      4.800243
  C      -3.930831      6.408802      2.679208
  C     -10.483317     -2.563962      3.079937
  C      -8.964051     -2.605656      2.866056
  C      -8.324226     -1.248016      3.019802
  C      -8.045574     -0.444610      1.905048
  C      -7.471094      0.819997      2.055739
  C      -7.135344      1.293360      3.323278
  C      -7.409665      0.502101      4.447229
  C      -7.110764      0.985540      5.825400
  O      -7.861500      0.721074      6.776473
  N      -5.951664      1.719488      5.976636
  C      -5.779364      2.492783      7.069162
  C      -8.020094     -0.747159      4.288807
  H      -4.808745     -4.659662      9.211550
  H      -4.620696     -2.892595      9.227841
  H      -5.716316     -3.678428     10.389989
  H      -7.224738     -4.389563      8.514515
  H      -7.033748     -2.630442      8.535344
  H      -6.515960     -5.681123      6.593296
  H      -5.724894     -5.709911      4.238996
  H      -4.823792     -3.615957      3.199350
  H      -2.567620     -1.467805      6.142710
  H      -5.452215     -1.523968      6.901996
  H      -2.402624      7.809333     -1.080754
  H      -3.622855      6.685200     -0.431670
  H      -3.969090      8.425200     -0.496430
  H      -1.783279      7.118775      1.245921
  H      -2.134145      8.851803      1.185672
  H      -4.126833      9.778533      2.290725
  H      -5.923205      9.464863      3.979654
  H      -6.476119      7.173306      4.806707
  H      -2.744099      5.478214      4.804715
  H      -3.374631      5.545506      2.304485
  H     -10.962962     -1.897726      2.347812
  H     -10.724075     -2.184020      4.083432
  H     -10.926885     -3.565147      2.975734
  H      -8.742426     -3.000668      1.862204
  H      -8.511113     -3.302259      3.589847
  H      -8.280548     -0.819604      0.905351
  H      -7.278899      1.437266      1.175536
  H      -6.702665      2.285590      3.463847
  H      -6.600936      2.859864      7.698363
  H      -8.230694     -1.342244      5.180288
  N      -3.641120      1.600256      3.086593
  H      -4.142655      2.332331      2.578075
  H      -4.046787      0.679377      2.831510
  H      -2.668156      1.626019      2.772370
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409972923630
  N      -2.557391      0.659638      6.465040
  Mo     -3.860143      1.960983      5.311159
  N      -4.514625      2.830737      7.175117
  C      -4.073775      3.907246      8.026903
  C      -2.837350      3.520062      8.844503
  N      -1.765317      2.976990      8.041026
  C      -1.255199      1.664027      8.337975
  C      -1.280916      0.697099      7.146835
  C      -0.967602      3.881263      7.258146
  C      -0.974798      3.652135      5.719363
  N      -2.298183      3.421345      5.178073
  H      -0.493164      0.985604      6.429596
  H      -1.019686     -0.315244      7.506056
  H      -0.206356      1.703220      8.709628
  H      -1.869814      1.238122      9.143413
  H      -0.520487      4.542237      5.247047
  H      -0.340400      2.792808      5.463282
  H      -1.338540      4.901762      7.441506
  H       0.097336      3.862175      7.578843
  H      -4.883941      4.221896      8.709652
  H      -3.831897      4.783783      7.395406
  H      -3.131735      2.754432      9.576032
  H      -2.512941      4.411878      9.421622
  C      -5.345862     -3.709922      9.355497
  C      -6.500195     -3.576368      8.352981
  C      -6.025000     -3.606296      6.922120
  C      -6.094003     -4.774711      6.151740
  C      -5.652303     -4.791382      4.824091
  C      -5.139627     -3.635151      4.242904
  C      -5.045161     -2.460713      5.003990
  C      -4.599516     -1.194541      4.350386
  O      -4.756994     -1.016166      3.133232
  N      -4.057574     -0.222230      5.168048
  C      -3.028710     -0.479019      6.003067
  C      -5.483458     -2.456413      6.334814
  C      -3.177221      7.686319     -0.310882
  C      -2.589464      7.853940      1.097478
  C      -3.630666      7.681618      2.175252
  C      -4.354410      8.777077      2.663882
  C      -5.366044      8.600940      3.612113
  C      -5.671599      7.326390      4.085498
  C      -4.940757      6.219893      3.632145
  C      -5.321952      4.849963      4.124037
  O      -6.509749      4.512049      4.120779
  N      -4.324988      4.003669      4.542624
  C      -3.060412      4.425348      4.799838
  C      -3.930266      6.408985      2.679272
  C     -10.482465     -2.566120      3.081211
  C      -8.963308     -2.606664      2.866305
  C      -8.324260     -1.248667      3.019971
  C      -8.046498     -0.444955      1.905219
  C      -7.472619      0.819934      2.055865
  C      -7.136545      1.293273      3.323321
  C      -7.409988      0.501711      4.447279
  C      -7.110744      0.985134      5.825367
  O      -7.861091      0.720474      6.776685
  N      -5.951751      1.719355      5.976237
  C      -5.779404      2.492927      7.068532
  C      -8.019873     -0.747818      4.288927
  H      -4.809150     -4.659334      9.211925
  H      -4.621027     -2.892255      9.228129
  H      -5.717032     -3.677927     10.390032
  H      -7.224996     -4.389158      8.514381
  H      -7.033847     -2.630026      8.535038
  H      -6.515787     -5.681091      6.593636
  H      -5.724448     -5.710340      4.239437
  H      -4.823306     -3.616574      3.199458
  H      -2.567719     -1.467924      6.142766
  H      -5.452290     -1.523870      6.901673
  H      -2.401491      7.811990     -1.080091
  H      -3.622599      6.688093     -0.432230
  H      -3.967483      8.428431     -0.495107
  H      -1.782854      7.118256      1.245905
  H      -2.132052      8.851677      1.187446
  H      -4.125433      9.778903      2.291896
  H      -5.922024      9.465120      3.980455
  H      -6.475515      7.173448      4.806849
  H      -2.743695      5.478015      4.804342
  H      -3.374257      5.545689      2.304273
  H     -10.963120     -1.899996      2.349644
  H     -10.722796     -2.186687      4.085004
  H     -10.925394     -3.567589      2.977014
  H      -8.742095     -3.001291      1.862212
  H      -8.509462     -3.303148      3.589646
  H      -8.281730     -0.819918      0.905570
  H      -7.281143      1.437434      1.175666
  H      -6.704266      2.285691      3.463863
  H      -6.600979      2.860123      7.697675
  H      -8.229831     -1.343163      5.180386
  N      -3.643284      1.600656      3.085896
  H      -4.146880      2.332149      2.578584
  H      -4.047947      0.679277      2.831017
  H      -2.670853      1.628206      2.770176
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409994810002
  N      -2.577016      0.660827      6.466949
  Mo     -3.864479      1.968445      5.301412
  N      -4.522043      2.844043      7.161398
  C      -4.082445      3.925588      8.007879
  C      -2.853310      3.537285      8.836478
  N      -1.782241      2.976036      8.044188
  C      -1.290038      1.658793      8.353084
  C      -1.307874      0.690819      7.163119
  C      -0.966724      3.865111      7.262761
  C      -0.969688      3.630379      5.724573
  N      -2.293449      3.416390      5.177597
  H      -0.509594      0.973362      6.455126
  H      -1.057885     -0.323303      7.525126
  H      -0.246903      1.687559      8.741417
  H      -1.922471      1.241318      9.148981
  H      -0.500522      4.512659      5.252088
  H      -0.346695      2.761262      5.474031
  H      -1.322251      4.892171      7.440447
  H       0.096135      3.830022      7.588624
  H      -4.895720      4.248622      8.682887
  H      -3.832000      4.795668      7.370977
  H      -3.158708      2.782326      9.574620
  H      -2.523756      4.432292      9.405402
  C      -5.350827     -3.715194      9.335472
  C      -6.506485     -3.571862      8.335315
  C      -6.033903     -3.598975      6.903686
  C      -6.104408     -4.766081      6.131757
  C      -5.663322     -4.781709      4.803823
  C      -5.150041     -3.625243      4.223667
  C      -5.055018     -2.451792      4.985981
  C      -4.609550     -1.184300      4.334492
  O      -4.765070     -1.005229      3.117213
  N      -4.066079     -0.213225      5.152660
  C      -3.048334     -0.475303      5.999320
  C      -5.492145     -2.448438      6.317266
  C      -3.165271      7.744821     -0.317014
  C      -2.564339      7.877302      1.089573
  C      -3.600656      7.704100      2.171839
  C      -4.314395      8.801142      2.671653
  C      -5.322376      8.625346      3.623682
  C      -5.634420      7.349649      4.090081
  C      -4.913467      6.241388      3.625500
  C      -5.301801      4.868872      4.107304
  O      -6.491014      4.532662      4.089175
  N      -4.311756      4.019513      4.538030
  C      -3.043735      4.429952      4.801835
  C      -3.906306      6.430102      2.668720
  C     -10.449931     -2.641452      3.150847
  C      -8.935486     -2.655196      2.902071
  C      -8.315787     -1.287070      3.042982
  C      -8.057546     -0.485512      1.922221
  C      -7.498697      0.787490      2.062017
  C      -7.157866      1.271354      3.324158
  C      -7.412453      0.482075      4.454261
  C      -7.109260      0.976419      5.827535
  O      -7.851278      0.711004      6.784941
  N      -5.954502      1.720259      5.967791
  C      -5.786155      2.504339      7.053045
  C      -8.008170     -0.775474      4.307116
  H      -4.818443     -4.666041      9.185669
  H      -4.623488     -2.899460      9.210113
  H      -5.720350     -3.686530     10.370622
  H      -7.234741     -4.382055      8.494350
  H      -7.034427     -2.623450      8.522843
  H      -6.526762     -5.672620      6.572845
  H      -5.735831     -5.700025      4.218214
  H      -4.833629     -3.605755      3.180257
  H      -2.592616     -1.466209      6.142351
  H      -5.459574     -1.517249      6.886144
  H      -2.393712      7.873751     -1.089875
  H      -3.626152      6.755570     -0.453262
  H      -3.946052      8.501553     -0.481229
  H      -1.769979      7.124963      1.219040
  H      -2.088401      8.865017      1.193478
  H      -4.081021      9.804119      2.305546
  H      -5.870682      9.490846      4.000371
  H      -6.435951      7.197413      4.814269
  H      -2.717296      5.479378      4.811045
  H      -3.358139      5.566035      2.284089
  H     -10.959360     -1.982981      2.431904
  H     -10.674192     -2.267984      4.160606
  H     -10.877859     -3.650263      3.055136
  H      -8.729738     -3.045870      1.893192
  H      -8.454727     -3.344467      3.614939
  H      -8.296539     -0.868479      0.926497
  H      -7.323073      1.403299      1.177297
  H      -6.736502      2.269805      3.456171
  H      -6.609776      2.872357      7.679138
  H      -8.203957     -1.369101      5.202887
  N      -3.683014      1.619925      3.071438
  H      -4.217655      2.343046      2.584188
  H      -4.073238      0.692156      2.817248
  H      -2.719783      1.674829      2.731913
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409904186946
  N      -2.585096      0.662469      6.501361
  Mo     -3.860748      1.964394      5.315444
  N      -4.532251      2.850606      7.166439
  C      -4.098632      3.939116      8.007887
  C      -2.878881      3.555603      8.852793
  N      -1.802485      2.983157      8.076342
  C      -1.320255      1.665819      8.398475
  C      -1.323646      0.695812      7.210881
  C      -0.973326      3.860226      7.296530
  C      -0.965309      3.611645      5.760413
  N      -2.285904      3.405534      5.203314
  H      -0.517129      0.976603      6.511601
  H      -1.077528     -0.317596      7.577404
  H      -0.283316      1.691627      8.803342
  H      -1.967426      1.253316      9.184981
  H      -0.483434      4.485545      5.285006
  H      -0.349315      2.734267      5.522389
  H      -1.321471      4.891835      7.462816
  H       0.086372      3.818177      7.631415
  H      -4.918207      4.269767      8.671355
  H      -3.839276      4.802283      7.365368
  H      -3.194378      2.809479      9.595730
  H      -2.551443      4.455315      9.415174
  C      -5.292837     -3.774326      9.325231
  C      -6.450240     -3.630605      8.326653
  C      -5.977918     -3.640162      6.894915
  C      -6.034029     -4.802179      6.114472
  C      -5.591920     -4.803175      4.786772
  C      -5.091952     -3.636600      4.215414
  C      -5.012207     -2.467571      4.985915
  C      -4.579772     -1.190690      4.343426
  O      -4.724333     -1.011387      3.124858
  N      -4.050949     -0.216103      5.166992
  C      -3.049864     -0.476237      6.033966
  C      -5.450188     -2.478543      6.316963
  C      -3.161258      7.738537     -0.351899
  C      -2.556390      7.865845      1.053549
  C      -3.591014      7.692664      2.137311
  C      -4.310792      8.788851      2.630529
  C      -5.318717      8.613130      3.582495
  C      -5.625474      7.338292      4.054948
  C      -4.899103      6.230796      3.596186
  C      -5.284168      4.855806      4.081591
  O      -6.471391      4.506974      4.042163
  N      -4.294468      4.016517      4.543128
  C      -3.027116      4.423025      4.821708
  C      -3.890418      6.419695      2.640670
  C     -10.501576     -2.594432      3.169451
  C      -8.992833     -2.603810      2.887972
  C      -8.369512     -1.238053      3.033932
  C      -8.120519     -0.426712      1.918324
  C      -7.554068      0.842445      2.064231
  C      -7.196165      1.312440      3.326859
  C      -7.441479      0.512948      4.451898
  C      -7.121706      0.991473      5.826746
  O      -7.860728      0.727567      6.786726
  N      -5.961220      1.727816      5.965451
  C      -5.795996      2.512331      7.050623
  C      -8.045928     -0.739601      4.299374
  H      -4.751809     -4.718422      9.164242
  H      -4.573766     -2.950145      9.208045
  H      -5.662424     -3.760319     10.360587
  H      -7.171344     -4.448781      8.477265
  H      -6.985457     -2.688449      8.524465
  H      -6.445905     -5.716799      6.548784
  H      -5.652728     -5.718063      4.194508
  H      -4.775118     -3.605521      3.172392
  H      -2.594260     -1.465904      6.185404
  H      -5.429341     -1.551637      6.893168
  H      -2.391857      7.869892     -1.126487
  H      -3.623033      6.749941     -0.490089
  H      -3.942260      8.496074     -0.511430
  H      -1.763992      7.110908      1.179379
  H      -2.077331      8.851949      1.158791
  H      -4.082748      9.791148      2.259244
  H      -5.871748      9.477957      3.953840
  H      -6.427607      7.185873      4.778498
  H      -2.695523      5.470788      4.830946
  H      -3.337005      5.556587      2.261128
  H     -11.027576     -1.926483      2.471431
  H     -10.703890     -2.235530      4.189083
  H     -10.931423     -3.601991      3.069309
  H      -8.808484     -2.981600      1.870126
  H      -8.497690     -3.302440      3.581784
  H      -8.372679     -0.798959      0.921768
  H      -7.386249      1.466332      1.183634
  H      -6.767725      2.307516      3.463508
  H      -6.622883      2.885409      7.669369
  H      -8.234701     -1.341244      5.191181
  N      -3.695510      1.618090      3.082871
  H      -4.250331      2.333478      2.606576
  H      -4.074114      0.685214      2.829242
  H      -2.738348      1.692091      2.730049
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.410057559569
  N      -2.591506      0.659859      6.478352
  Mo     -3.874466      1.964437      5.302790
  N      -4.528993      2.848618      7.160773
  C      -4.088471      3.935577      8.000053
  C      -2.860174      3.552032      8.832564
  N      -1.789903      2.981553      8.046290
  C      -1.305086      1.663630      8.361752
  C      -1.323187      0.691939      7.175485
  C      -0.969061      3.859849      7.258328
  C      -0.972465      3.611350      5.722169
  N      -2.297352      3.403198      5.175346
  H      -0.523695      0.969852      6.467262
  H      -1.074655     -0.321107      7.541667
  H      -0.263036      1.689125      8.753412
  H      -1.941929      1.251853      9.157096
  H      -0.495832      4.485722      5.242427
  H      -0.356752      2.735190      5.479402
  H      -1.318059      4.890654      7.427386
  H       0.093452      3.820511      7.584907
  H      -4.902071      4.264198      8.671921
  H      -3.835991      4.800825      7.357505
  H      -3.167646      2.805147      9.578138
  H      -2.528533      4.451756      9.392555
  C      -5.297488     -3.740305      9.341428
  C      -6.462671     -3.599872      8.351987
  C      -6.002920     -3.619180      6.916080
  C      -6.071959     -4.784672      6.141426
  C      -5.643219     -4.793404      4.809607
  C      -5.142941     -3.631685      4.228263
  C      -5.048781     -2.459982      4.992971
  C      -4.614160     -1.188762      4.340684
  O      -4.785286     -1.007689      3.125422
  N      -4.070060     -0.215802      5.155229
  C      -3.059527     -0.477720      6.011554
  C      -5.474941     -2.463104      6.328006
  C      -3.118801      7.740592     -0.308038
  C      -2.536957      7.873643      1.106547
  C      -3.587855      7.698979      2.174349
  C      -4.314361      8.794407      2.659327
  C      -5.334627      8.617413      3.597959
  C      -5.647340      7.341898      4.064501
  C      -4.915872      6.235138      3.612431
  C      -5.303798      4.861214      4.094451
  O      -6.491142      4.515754      4.060099
  N      -4.312719      4.017769      4.539250
  C      -3.042213      4.421702      4.801804
  C      -3.894405      6.425290      2.671325
  C     -10.451820     -2.637584      3.143212
  C      -8.938551     -2.633588      2.886781
  C      -8.331914     -1.260310      3.033342
  C      -8.089433     -0.447833      1.916840
  C      -7.540501      0.828917      2.062349
  C      -7.193663      1.305933      3.325504
  C      -7.433440      0.505931      4.451312
  C      -7.122672      0.991531      5.825735
  O      -7.858070      0.717173      6.785738
  N      -5.964045      1.729870      5.966060
  C      -5.793127      2.508791      7.054162
  C      -8.019899     -0.755319      4.298921
  H      -4.760564     -4.687216      9.183261
  H      -4.576274     -2.919509      9.213918
  H      -5.659190     -3.718199     10.379516
  H      -7.184950     -4.414688      8.514463
  H      -6.994173     -2.655038      8.547401
  H      -6.483657     -5.695493      6.583795
  H      -5.714992     -5.710417      4.221891
  H      -4.835909     -3.607267      3.182175
  H      -2.604334     -1.468138      6.158969
  H      -5.445335     -1.533408      6.899427
  H      -2.337506      7.871722     -1.070654
  H      -3.575588      6.750357     -0.450742
  H      -3.899161      8.495575     -0.482126
  H      -1.743654      7.122150      1.246674
  H      -2.063694      8.861954      1.216951
  H      -4.080752      9.797299      2.293145
  H      -5.891994      9.481764      3.963837
  H      -6.458088      7.188598      4.778177
  H      -2.709414      5.469363      4.808394
  H      -3.334870      5.562461      2.300096
  H     -10.971907     -1.979431      2.431679
  H     -10.674676     -2.273857      4.156856
  H     -10.869422     -3.650213      3.042601
  H      -8.733913     -3.015924      1.874487
  H      -8.447195     -3.322150      3.593125
  H      -8.332262     -0.825404      0.920012
  H      -7.376629      1.452718      1.181006
  H      -6.778154      2.306467      3.461809
  H      -6.615994      2.879866      7.679461
  H      -8.203747     -1.357766      5.191339
  N      -3.734352      1.623090      3.068605
  H      -4.299702      2.335344      2.600290
  H      -4.108076      0.687277      2.818144
  H      -2.781465      1.706145      2.706436
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.409999259488
  N      -2.591397      0.667535      6.461535
  Mo     -3.867179      1.967693      5.270761
  N      -4.530762      2.851311      7.126117
  C      -4.098026      3.946285      7.958828
  C      -2.871070      3.574425      8.798891
  N      -1.796859      2.997935      8.022394
  C      -1.317139      1.680766      8.349095
  C      -1.328524      0.701609      7.169105
  C      -0.970450      3.869918      7.232416
  C      -0.966589      3.615368      5.696892
  N      -2.289563      3.406084      5.145097
  H      -0.523571      0.973738      6.465122
  H      -1.084256     -0.309575      7.543393
  H      -0.277813      1.706276      8.748165
  H      -1.960527      1.275283      9.142395
  H      -0.487457      4.487653      5.215953
  H      -0.350061      2.738414      5.460109
  H      -1.318083      4.902198      7.394791
  H       0.090491      3.830459      7.564352
  H      -4.915770      4.276289      8.625030
  H      -3.846810      4.808007      7.311024
  H      -3.179110      2.834936      9.551629
  H      -2.542878      4.480651      9.350280
  C      -5.348839     -3.692400      9.327713
  C      -6.497012     -3.571057      8.316305
  C      -6.011446     -3.603507      6.889029
  C      -6.058423     -4.778031      6.126226
  C      -5.606878     -4.797690      4.802146
  C      -5.104658     -3.638617      4.216957
  C      -5.030986     -2.458281      4.970605
  C      -4.595098     -1.190812      4.311567
  O      -4.759128     -1.019697      3.093627
  N      -4.053184     -0.213762      5.121499
  C      -3.048710     -0.471066      5.987078
  C      -5.481146     -2.450341      6.297739
  C      -3.040497      7.799105     -0.259572
  C      -2.481599      7.913349      1.165813
  C      -3.549688      7.727041      2.214510
  C      -4.281798      8.817334      2.702548
  C      -5.315760      8.630109      3.624122
  C      -5.636359      7.349392      4.070610
  C      -4.899425      6.247823      3.615617
  C      -5.291860      4.870389      4.077286
  O      -6.478665      4.528171      4.035982
  N      -4.305102      4.024511      4.516018
  C      -3.034000      4.426838      4.774768
  C      -3.865317      6.447754      2.690884
  C     -10.473712     -2.706685      3.219731
  C      -8.964632     -2.699739      2.939804
  C      -8.359571     -1.324236      3.071906
  C      -8.138860     -0.515052      1.948495
  C      -7.592898      0.764362      2.080156
  C      -7.226972      1.247368      3.335721
  C      -7.444602      0.450657      4.468281
  C      -7.114737      0.944597      5.835403
  O      -7.843831      0.687296      6.804859
  N      -5.964829      1.700963      5.951782
  C      -5.793069      2.499940      7.025220
  C      -8.028264     -0.813615      4.330321
  H      -4.803099     -4.637544      9.190545
  H      -4.630408     -2.868547      9.203805
  H      -5.729234     -3.660737     10.358891
  H      -7.217135     -4.388347      8.475858
  H      -7.038011     -2.627510      8.490854
  H      -6.471285     -5.687046      6.571197
  H      -5.662479     -5.721308      4.223097
  H      -4.779917     -3.623308      3.176076
  H      -2.590944     -1.459600      6.139071
  H      -5.469616     -1.514082      6.859105
  H      -2.246649      7.938703     -1.007597
  H      -3.496053      6.811420     -0.422369
  H      -3.816887      8.557432     -0.436759
  H      -1.691845      7.158697      1.309172
  H      -2.008594      8.899348      1.296198
  H      -4.041374      9.824376      2.352502
  H      -5.877022      9.490626      3.993025
  H      -6.456846      7.188563      4.771353
  H      -2.700783      5.474330      4.785123
  H      -3.301635      5.588733      2.317458
  H     -11.005936     -2.051888      2.514167
  H     -10.681977     -2.340434      4.235557
  H     -10.889961     -3.720736      3.128423
  H      -8.774861     -3.084800      1.925631
  H      -8.459916     -3.384372      3.640394
  H      -8.396773     -0.897239      0.957244
  H      -7.446609      1.385676      1.193961
  H      -6.813930      2.250313      3.461563
  H      -6.615522      2.868499      7.652667
  H      -8.195701     -1.413160      5.228003
  N      -3.761528      1.636901      3.035002
  H      -4.358925      2.334082      2.584569
  H      -4.112424      0.691925      2.786043
  H      -2.819353      1.754295      2.654645
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.410126579406
  N      -2.601503      0.663169      6.478400
  Mo     -3.871553      1.966483      5.284331
  N      -4.530649      2.855676      7.138672
  C      -4.093553      3.950036      7.970087
  C      -2.868874      3.574559      8.811848
  N      -1.796678      2.992183      8.037276
  C      -1.323440      1.673167      8.365189
  C      -1.338507      0.693681      7.185824
  C      -0.966095      3.858219      7.245447
  C      -0.963121      3.598975      5.710657
  N      -2.286975      3.396219      5.158365
  H      -0.532422      0.962044      6.481662
  H      -1.097912     -0.318126      7.560788
  H      -0.284262      1.694052      8.764910
  H      -1.969171      1.271022      9.158276
  H      -0.478371      4.466959      5.227540
  H      -0.351974      2.717556      5.476637
  H      -1.308594      4.892691      7.405025
  H       0.094552      3.814229      7.577653
  H      -4.910418      4.285047      8.634829
  H      -3.837585      4.809294      7.320949
  H      -3.180570      2.838181      9.566153
  H      -2.537133      4.480679      9.361169
  C      -5.331469     -3.720779      9.329457
  C      -6.484201     -3.592248      8.324093
  C      -6.005369     -3.616168      6.894438
  C      -6.055857     -4.786296      6.125175
  C      -5.610640     -4.798390      4.798899
  C      -5.111872     -3.635769      4.217809
  C      -5.035384     -2.459601      4.977562
  C      -4.604108     -1.188288      4.322711
  O      -4.771220     -1.013275      3.105695
  N      -4.060881     -0.213351      5.133961
  C      -3.061189     -0.474368      6.004122
  C      -5.478229     -2.459438      6.307181
  C      -3.082694      7.785077     -0.288981
  C      -2.504395      7.900424      1.128581
  C      -3.558943      7.718951      2.191707
  C      -4.283209      8.811957      2.685338
  C      -5.306752      8.629167      3.619287
  C      -5.624388      7.350286      4.073129
  C      -4.893962      6.246040      3.613748
  C      -5.285617      4.869856      4.083071
  O      -6.472975      4.526790      4.044192
  N      -4.299109      4.025001      4.528762
  C      -3.025996      4.421156      4.788975
  C      -3.870767      6.441587      2.675725
  C     -10.451859     -2.692685      3.196632
  C      -8.940969     -2.677573      2.926916
  C      -8.344389     -1.298602      3.060957
  C      -8.121384     -0.489142      1.938198
  C      -7.582404      0.793064      2.072025
  C      -7.225375      1.278648      3.329184
  C      -7.445267      0.481487      4.460984
  C      -7.123791      0.976833      5.829467
  O      -7.851048      0.707852      6.797151
  N      -5.967635      1.722244      5.954687
  C      -5.794254      2.511712      7.034589
  C      -8.022661     -0.785363      4.320722
  H      -4.786839     -4.665240      9.183488
  H      -4.613327     -2.896401      9.207734
  H      -5.707262     -3.695742     10.362497
  H      -7.204053     -4.410163      8.481633
  H      -7.023724     -2.649473      8.507194
  H      -6.466281     -5.697932      6.567034
  H      -5.668843     -5.718695      4.214842
  H      -4.792847     -3.614259      3.175256
  H      -2.606511     -1.464111      6.157105
  H      -5.463987     -1.526593      6.874158
  H      -2.298688      7.921587     -1.047875
  H      -3.542681      6.798171     -0.443930
  H      -3.859649      8.544913     -0.457005
  H      -1.714807      7.143919      1.262751
  H      -2.027055      8.885397      1.250719
  H      -4.045678      9.817532      2.329180
  H      -5.862564      9.491685      3.991770
  H      -6.437423      7.192851      4.783270
  H      -2.687273      5.466754      4.799554
  H      -3.314165      5.580392      2.296795
  H     -10.983158     -2.041888      2.486664
  H     -10.668964     -2.326326      4.210570
  H     -10.861729     -3.709211      3.104002
  H      -8.742127     -3.063301      1.914744
  H      -8.437338     -3.358229      3.632237
  H      -8.371929     -0.873272      0.945807
  H      -7.434318      1.414485      1.186203
  H      -6.817108      2.283504      3.456383
  H      -6.616374      2.884763      7.659850
  H      -8.192142     -1.385245      5.217754
  N      -3.779936      1.638461      3.047544
  H      -4.384439      2.333672      2.603426
  H      -4.128565      0.692508      2.799237
  H      -2.841329      1.761624      2.660185
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.410156038647
  N      -2.613941      0.662491      6.490281
  Mo     -3.878683      1.966217      5.289520
  N      -4.534522      2.858200      7.143375
  C      -4.098113      3.955473      7.971234
  C      -2.874341      3.582791      8.815729
  N      -1.802289      2.994576      8.045560
  C      -1.335034      1.674320      8.376578
  C      -1.351857      0.692172      7.199591
  C      -0.968019      3.853937      7.250642
  C      -0.963999      3.587156      5.717152
  N      -2.288127      3.388666      5.163539
  H      -0.544112      0.956035      6.495625
  H      -1.114447     -0.319252      7.577642
  H      -0.296204      1.691941      8.777406
  H      -1.982929      1.276199      9.169931
  H      -0.474211      4.450491      5.230791
  H      -0.356988      2.701664      5.488046
  H      -1.306920      4.890406      7.405113
  H       0.092071      3.807645      7.584295
  H      -4.915630      4.293459      8.633657
  H      -3.840829      4.812029      7.319123
  H      -3.187524      2.851394      9.574298
  H      -2.541621      4.491616      9.359859
  C      -5.291262     -3.738584      9.330173
  C      -6.452572     -3.606988      8.335201
  C      -5.985973     -3.625158      6.901416
  C      -6.041483     -4.792654      6.128442
  C      -5.607129     -4.799482      4.798567
  C      -5.114991     -3.634032      4.217423
  C      -5.034109     -2.460329      4.980501
  C      -4.609537     -1.186434      4.326039
  O      -4.790426     -1.007157      3.111441
  N      -4.064346     -0.212131      5.135853
  C      -3.070248     -0.474669      6.012424
  C      -5.465349     -2.465655      6.313881
  C      -3.072165      7.764326     -0.296756
  C      -2.497555      7.886808      1.121720
  C      -3.554722      7.709949      2.183021
  C      -4.281506      8.804858      2.668685
  C      -5.307608      8.626082      3.600598
  C      -5.625352      7.349334      4.060365
  C      -4.892562      6.243266      3.608891
  C      -5.284434      4.868978      4.085044
  O      -6.470725      4.521322      4.038725
  N      -4.298079      4.026999      4.538104
  C      -3.023019      4.417807      4.796943
  C      -3.866623      6.434870      2.672955
  C     -10.448543     -2.684400      3.177675
  C      -8.938388     -2.659736      2.904542
  C      -8.347907     -1.279264      3.049781
  C      -8.134282     -0.457238      1.934318
  C      -7.600812      0.826125      2.078753
  C      -7.239379      1.300234      3.339096
  C      -7.449406      0.490130      4.463543
  C      -7.120872      0.972268      5.834980
  O      -7.848650      0.702562      6.802120
  N      -5.967090      1.721470      5.959799
  C      -5.796819      2.510839      7.040077
  C      -8.022408     -0.777516      4.313160
  H      -4.747178     -4.682029      9.175855
  H      -4.574751     -2.913197      9.205807
  H      -5.658255     -3.718035     10.366477
  H      -7.170482     -4.426015      8.495784
  H      -6.991258     -2.665339      8.526435
  H      -6.446735     -5.706455      6.570579
  H      -5.668756     -5.717836      4.211791
  H      -4.804846     -3.608417      3.172281
  H      -2.616114     -1.464390      6.166682
  H      -5.447034     -1.535018      6.884507
  H      -2.286265      7.897597     -1.054267
  H      -3.531205      6.776429     -0.448190
  H      -3.849046      8.522960     -0.470448
  H      -1.707947      7.131365      1.261530
  H      -2.021029      8.872620      1.240240
  H      -4.043935      9.808725      2.307777
  H      -5.865430      9.490017      3.966748
  H      -6.440413      7.194898      4.768844
  H      -2.679502      5.461817      4.807814
  H      -3.308405      5.572006      2.300154
  H     -10.984465     -2.029400      2.475078
  H     -10.664932     -2.328690      4.195535
  H     -10.853710     -3.701975      3.076376
  H      -8.740148     -3.035219      1.888419
  H      -8.429734     -3.344334      3.602396
  H      -8.387852     -0.832291      0.939236
  H      -7.460331      1.457428      1.198702
  H      -6.834967      2.305717      3.474586
  H      -6.619952      2.882282      7.665055
  H      -8.184906     -1.387464      5.204652
  N      -3.815776      1.648755      3.051248
  H      -4.442241      2.333633      2.621744
  H      -4.149507      0.697390      2.803102
  H      -2.886475      1.794974      2.649595
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.410218076411
  N      -2.634073      0.667198      6.498619
  Mo     -3.885745      1.971758      5.281692
  N      -4.540188      2.867905      7.134250
  C      -4.104328      3.970353      7.955466
  C      -2.883153      3.603343      8.806437
  N      -1.810223      3.004567      8.045987
  C      -1.354845      1.682469      8.384690
  C      -1.374784      0.693932      7.213552
  C      -0.968062      3.851652      7.246259
  C      -0.959669      3.572227      5.714883
  N      -2.283470      3.381002      5.157036
  H      -0.562791      0.947461      6.510768
  H      -1.145429     -0.316552      7.599111
  H      -0.316910      1.694037      8.788174
  H      -2.007411      1.293277      9.178653
  H      -0.460710      4.427710      5.223992
  H      -0.359107      2.680167      5.495103
  H      -1.300824      4.891533      7.391088
  H       0.090534      3.801576      7.584229
  H      -4.923477      4.314913      8.612480
  H      -3.843531      4.821479      7.297723
  H      -3.199631      2.881345      9.572693
  H      -2.549361      4.517259      9.341120
  C      -5.287548     -3.743647      9.310188
  C      -6.447050     -3.616370      8.312759
  C      -5.976763     -3.629636      6.880075
  C      -6.023496     -4.796146      6.104893
  C      -5.585863     -4.797652      4.776122
  C      -5.099482     -3.628029      4.198426
  C      -5.027083     -2.455252      4.963869
  C      -4.608486     -1.178108      4.311346
  O      -4.794920     -0.997107      3.097523
  N      -4.063787     -0.204607      5.120678
  C      -3.082588     -0.469045      6.012102
  C      -5.461518     -2.466091      6.296098
  C      -3.020130      7.762918     -0.286601
  C      -2.459385      7.890797      1.136925
  C      -3.526259      7.715776      2.188793
  C      -4.257298      8.811455      2.666259
  C      -5.291798      8.634220      3.589164
  C      -5.613797      7.358201      4.047954
  C      -4.877307      6.251304      3.604250
  C      -5.272957      4.878098      4.080232
  O      -6.458807      4.528835      4.025594
  N      -4.289579      4.037398      4.540666
  C      -3.010929      4.418076      4.796154
  C      -3.842717      6.441424      2.677658
  C     -10.429877     -2.736379      3.217837
  C      -8.923272     -2.684015      2.929439
  C      -8.356641     -1.293128      3.071207
  C      -8.175396     -0.463344      1.955713
  C      -7.665060      0.829704      2.097106
  C      -7.293487      1.306113      3.353789
  C      -7.470426      0.487839      4.477917
  C      -7.129880      0.972086      5.845684
  O      -7.840004      0.688849      6.822046
  N      -5.977221      1.725155      5.958349
  C      -5.801992      2.516914      7.035929
  C      -8.021966     -0.789732      4.331414
  H      -4.738145     -4.684002      9.155741
  H      -4.574764     -2.914503      9.189244
  H      -5.656764     -3.727005     10.345801
  H      -7.161210     -4.439215      8.470514
  H      -6.991371     -2.677945      8.503941
  H      -6.424129     -5.713244      6.544348
  H      -5.640590     -5.715191      4.187381
  H      -4.787585     -3.598427      3.153908
  H      -2.629088     -1.458435      6.169620
  H      -5.449902     -1.536617      6.868968
  H      -2.226960      7.894408     -1.036815
  H      -3.476611      6.774036     -0.439349
  H      -3.795923      8.520253     -0.470432
  H      -1.669999      7.137032      1.286654
  H      -1.985543      8.877746      1.256696
  H      -4.016028      9.814667      2.305983
  H      -5.852793      9.498702      3.949123
  H      -6.435213      7.204916      4.749315
  H      -2.658935      5.459273      4.809346
  H      -3.281594      5.577579      2.311457
  H     -10.984124     -2.089518      2.521942
  H     -10.642469     -2.386817      4.238572
  H     -10.817302     -3.760973      3.118053
  H      -8.728625     -3.053801      1.910544
  H      -8.394558     -3.360252      3.620465
  H      -8.436245     -0.839740      0.963028
  H      -7.550689      1.466986      1.217574
  H      -6.907499      2.319278      3.487046
  H      -6.622798      2.888764      7.663830
  H      -8.160276     -1.405632      5.222900
  N      -3.876791      1.673965      3.042262
  H      -4.541394      2.339202      2.640299
  H      -4.184358      0.714131      2.792986
  H      -2.965954      1.861822      2.616100
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.410240720066
  N      -2.658790      0.675130      6.515327
  Mo     -3.899928      1.979871      5.283866
  N      -4.547336      2.881815      7.135742
  C      -4.110367      3.987717      7.950680
  C      -2.890803      3.625743      8.805973
  N      -1.815925      3.021482      8.053679
  C      -1.368144      1.697627      8.395042
  C      -1.399518      0.700237      7.231432
  C      -0.972952      3.860894      7.247062
  C      -0.960643      3.567683      5.718585
  N      -2.284052      3.377204      5.157956
  H      -0.586545      0.940718      6.525423
  H      -1.177570     -0.308346      7.626407
  H      -0.327142      1.705141      8.790672
  H      -2.015908      1.316304      9.196858
  H      -0.457029      4.416997      5.221809
  H      -0.362401      2.671809      5.508617
  H      -1.307122      4.901590      7.382041
  H       0.085055      3.815685      7.588034
  H      -4.929632      4.339504      8.603725
  H      -3.846947      4.833779      7.287518
  H      -3.207839      2.910184      9.578089
  H      -2.558163      4.544007      9.333841
  C      -5.270535     -3.766342      9.280652
  C      -6.425340     -3.664140      8.275494
  C      -5.943855     -3.660098      6.846178
  C      -5.959696     -4.823025      6.064214
  C      -5.512066     -4.806639      4.738842
  C      -5.046286     -3.623390      4.172067
  C      -5.003790     -2.453603      4.944831
  C      -4.605340     -1.165461      4.300095
  O      -4.792590     -0.981415      3.086491
  N      -4.064719     -0.193945      5.112253
  C      -3.095569     -0.459995      6.017266
  C      -5.448975     -2.482571      6.273129
  C      -2.981094      7.725900     -0.283536
  C      -2.434816      7.877429      1.143213
  C      -3.509808      7.708289      2.187817
  C      -4.245582      8.806104      2.652830
  C      -5.287739      8.633563      3.568011
  C      -5.612412      7.360123      4.031541
  C      -4.870745      6.251192      3.601126
  C      -5.268938      4.882897      4.085176
  O      -6.456358      4.538166      4.044261
  N      -4.287845      4.046931      4.554536
  C      -3.006320      4.419469      4.799562
  C      -3.829143      6.436553      2.681673
  C     -10.480154     -2.702646      3.242939
  C      -8.969056     -2.680657      2.975074
  C      -8.381467     -1.296901      3.103823
  C      -8.175277     -0.486536      1.978469
  C      -7.648371      0.800990      2.106799
  C      -7.284431      1.290625      3.360783
  C      -7.486101      0.491863      4.494636
  C      -7.153309      0.993850      5.858414
  O      -7.871471      0.726047      6.833378
  N      -5.992615      1.734800      5.969257
  C      -5.809575      2.529343      7.044069
  C      -8.053534     -0.780268      4.360455
  H      -4.697463     -4.692857      9.128040
  H      -4.576350     -2.920548      9.167296
  H      -5.645827     -3.761895     10.314259
  H      -7.120123     -4.504772      8.425869
  H      -6.994980     -2.740539      8.465417
  H      -6.343679     -5.751136      6.495177
  H      -5.542687     -5.721506      4.144198
  H      -4.727465     -3.580759      3.130112
  H      -2.639495     -1.447916      6.175301
  H      -5.461671     -1.556303      6.851391
  H      -2.180972      7.850116     -1.027617
  H      -3.431271      6.732757     -0.426638
  H      -3.758316      8.476956     -0.486113
  H      -1.640592      7.132368      1.310346
  H      -1.970305      8.869844      1.253734
  H      -4.001417      9.806931      2.287928
  H      -5.852517      9.499477      3.918472
  H      -6.439469      7.210149      4.726876
  H      -2.646964      5.458247      4.809857
  H      -3.265912      5.570116      2.325015
  H     -11.012174     -2.057326      2.528661
  H     -10.701459     -2.333325      4.254850
  H     -10.883077     -3.722202      3.152942
  H      -8.766477     -3.068329      1.964354
  H      -8.460142     -3.354791      3.682524
  H      -8.429097     -0.873873      0.988222
  H      -7.514473      1.423448      1.219516
  H      -6.885234      2.300140      3.482952
  H      -6.626494      2.905099      7.674690
  H      -8.212778     -1.380245      5.259403
  N      -3.933107      1.707399      3.045767
  H      -4.628038      2.352648      2.663178
  H      -4.215943      0.740695      2.794046
  H      -3.037596      1.931587      2.604388
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.410296243052
  N      -2.661311      0.674028      6.518616
  Mo     -3.896819      1.981314      5.284055
  N      -4.545588      2.883980      7.134540
  C      -4.109670      3.990044      7.949865
  C      -2.891508      3.627129      8.806874
  N      -1.816542      3.019624      8.056785
  C      -1.372932      1.695104      8.400886
  C      -1.404023      0.696237      7.238517
  C      -0.969600      3.856561      7.251428
  C      -0.955034      3.563557      5.722821
  N      -2.277987      3.376339      5.160368
  H      -0.588305      0.933763      6.534575
  H      -1.186522     -0.312613      7.635200
  H      -0.332779      1.700524      8.798723
  H      -2.023562      1.316865      9.201796
  H      -0.448571      4.411936      5.227263
  H      -0.358481      2.666282      5.513804
  H      -1.301190      4.898206      7.385621
  H       0.087695      3.808596      7.594275
  H      -4.929703      4.342250      8.601725
  H      -3.845083      4.835797      7.286764
  H      -3.210826      2.912832      9.579228
  H      -2.557931      4.545232      9.334494
  C      -5.292919     -3.756182      9.274886
  C      -6.446411     -3.649515      8.268540
  C      -5.963126     -3.648705      6.839945
  C      -5.983068     -4.812067      6.058871
  C      -5.532411     -4.798951      4.734446
  C      -5.059328     -3.618595      4.167858
  C      -5.012865     -2.448354      4.939870
  C      -4.605821     -1.162653      4.295888
  O      -4.789907     -0.977282      3.082079
  N      -4.064436     -0.192467      5.109670
  C      -3.097248     -0.459794      6.016378
  C      -5.461516     -2.473941      6.266999
  C      -2.997758      7.725546     -0.295347
  C      -2.439633      7.877147      1.126796
  C      -3.506304      7.710174      2.180170
  C      -4.235703      8.809555      2.651456
  C      -5.271549      8.638993      3.574078
  C      -5.596158      7.366033      4.038909
  C      -4.859895      6.255558      3.603258
  C      -5.259508      4.887997      4.088205
  O      -6.447685      4.545917      4.047501
  N      -4.280497      4.049157      4.556347
  C      -2.998381      4.420029      4.801763
  C      -3.824900      6.438955      2.675906
  C     -10.437690     -2.745042      3.257771
  C      -8.932815     -2.692062      2.960898
  C      -8.367347     -1.300069      3.099645
  C      -8.192977     -0.470819      1.982685
  C      -7.686769      0.824044      2.120872
  C      -7.312030      1.302599      3.375905
  C      -7.482064      0.484880      4.501476
  C      -7.138033      0.974210      5.867072
  O      -7.844669      0.693020      6.846554
  N      -5.986637      1.730059      5.971305
  C      -5.806568      2.526835      7.044686
  C      -8.029307     -0.794899      4.358267
  H      -4.724086     -4.685483      9.123353
  H      -4.594752     -2.913653      9.160998
  H      -5.668725     -3.749056     10.308264
  H      -7.145064     -4.487006      8.418560
  H      -7.011990     -2.723239      8.457409
  H      -6.372517     -5.737950      6.489729
  H      -5.565915     -5.714213      4.140569
  H      -4.737111     -3.578579      3.126812
  H      -2.642046     -1.448287      6.173961
  H      -5.470615     -1.547220      6.844533
  H      -2.203469      7.847897     -1.045944
  H      -3.450804      6.733057     -0.434136
  H      -3.775297      8.477769     -0.492185
  H      -1.645064      7.131138      1.287942
  H      -1.972878      8.868987      1.232973
  H      -3.991848      9.809933      2.285084
  H      -5.831778      9.506023      3.929046
  H      -6.418791      7.217565      4.739824
  H      -2.637724      5.458302      4.813445
  H      -3.266843      5.571491      2.313824
  H     -10.995063     -2.098804      2.563853
  H     -10.645470     -2.394726      4.279192
  H     -10.824548     -3.770087      3.160235
  H      -8.743389     -3.060711      1.940602
  H      -8.398329     -3.367734      3.647870
  H      -8.455607     -0.848958      0.991153
  H      -7.577720      1.461075      1.240514
  H      -6.929731      2.317497      3.506280
  H      -6.624235      2.897936      7.677166
  H      -8.163470     -1.409949      5.251044
  N      -3.925812      1.710492      3.045906
  H      -4.622881      2.352045      2.660949
  H      -4.204078      0.742502      2.793525
  H      -3.030328      1.937976      2.606432
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.410299224203
  N      -2.669798      0.676604      6.524658
  Mo     -3.898224      1.983775      5.281163
  N      -4.552797      2.888257      7.128008
  C      -4.119105      3.999321      7.938473
  C      -2.904139      3.640335      8.802080
  N      -1.828841      3.022796      8.059805
  C      -1.394877      1.698173      8.414535
  C      -1.418360      0.696489      7.255191
  C      -0.971856      3.849913      7.254398
  C      -0.954806      3.553263      5.725922
  N      -2.277620      3.375327      5.160798
  H      -0.595411      0.929561      6.557920
  H      -1.208061     -0.312332      7.655636
  H      -0.359220      1.699891      8.823863
  H      -2.056734      1.326688      9.209267
  H      -0.440152      4.396773      5.230472
  H      -0.364975      2.650741      5.520372
  H      -1.293927      4.895110      7.384722
  H       0.083904      3.792738      7.600331
  H      -4.941598      4.355732      8.584846
  H      -3.850943      4.840422      7.271000
  H      -3.228605      2.933958      9.579617
  H      -2.568569      4.561668      9.322582
  C      -5.274382     -3.766779      9.261796
  C      -6.432420     -3.646361      8.261776
  C      -5.956405     -3.644777      6.831003
  C      -5.986414     -4.806325      6.047807
  C      -5.541073     -4.793672      4.721559
  C      -5.064132     -3.614970      4.154817
  C      -5.008986     -2.446379      4.928510
  C      -4.599558     -1.160795      4.286258
  O      -4.787501     -0.971843      3.073617
  N      -4.060247     -0.190198      5.101271
  C      -3.099898     -0.456587      6.015490
  C      -5.450950     -2.471571      6.257883
  C      -2.979927      7.741857     -0.295460
  C      -2.421269      7.877080      1.128155
  C      -3.490442      7.712856      2.179330
  C      -4.218205      8.814347      2.648362
  C      -5.255780      8.646927      3.569509
  C      -5.584239      7.375054      4.034937
  C      -4.850514      6.262496      3.600752
  C      -5.253090      4.895152      4.084917
  O      -6.440200      4.549635      4.026009
  N      -4.277709      4.055528      4.558639
  C      -2.993161      4.423122      4.804391
  C      -3.812981      6.442793      2.675465
  C     -10.428206     -2.771899      3.296024
  C      -8.930746     -2.704695      2.966440
  C      -8.372095     -1.309940      3.103438
  C      -8.205543     -0.478649      1.986988
  C      -7.702768      0.817844      2.124739
  C      -7.323620      1.295749      3.378592
  C      -7.486257      0.475845      4.503882
  C      -7.138576      0.964257      5.868809
  O      -7.842433      0.683463      6.850160
  N      -5.989981      1.725034      5.968857
  C      -5.813049      2.528327      7.037377
  C      -8.030614     -0.804943      4.361353
  H      -4.714235     -4.700063      9.102814
  H      -4.570424     -2.929148      9.147105
  H      -5.645058     -3.760665     10.296966
  H      -7.137214     -4.478704      8.411667
  H      -6.988420     -2.715796      8.457692
  H      -6.379370     -5.730714      6.478760
  H      -5.581726     -5.707780      4.126373
  H      -4.745707     -3.575052      3.112593
  H      -2.643749     -1.444614      6.174142
  H      -5.452174     -1.546345      6.837809
  H      -2.184329      7.863803     -1.044737
  H      -3.441185      6.754309     -0.442328
  H      -3.751223      8.501988     -0.486579
  H      -1.634569      7.121770      1.284241
  H      -1.944292      8.863206      1.242216
  H      -3.971538      9.814086      2.282105
  H      -5.814445      9.515669      3.922775
  H      -6.408201      7.229251      4.734880
  H      -2.629299      5.460071      4.817758
  H      -3.255060      5.574329      2.315432
  H     -11.006639     -2.124999      2.620198
  H     -10.615870     -2.431309      4.324648
  H     -10.809536     -3.799087      3.199404
  H      -8.760937     -3.064676      1.939656
  H      -8.377063     -3.381730      3.636945
  H      -8.471920     -0.856308      0.996288
  H      -7.599976      1.456572      1.244844
  H      -6.942672      2.311316      3.508564
  H      -6.632529      2.900293      7.667124
  H      -8.158834     -1.421954      5.253584
  N      -3.955134      1.720956      3.043283
  H      -4.677580      2.344900      2.676376
  H      -4.214125      0.747918      2.789124
  H      -3.075067      1.975254      2.587776
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.410308266115
  N      -2.674233      0.681279      6.528997
  Mo     -3.906533      1.992185      5.295055
  N      -4.556693      2.896699      7.142870
  C      -4.120819      4.002704      7.958255
  C      -2.905101      3.636933      8.817696
  N      -1.830006      3.025802      8.070219
  C      -1.390627      1.700385      8.416489
  C      -1.419766      0.701068      7.254458
  C      -0.978756      3.860874      7.267682
  C      -0.963319      3.569889      5.738692
  N      -2.286353      3.388654      5.175721
  H      -0.599805      0.936428      6.554259
  H      -1.207595     -0.308494      7.651980
  H      -0.351581      1.703821      8.816986
  H      -2.044487      1.324729      9.215908
  H      -0.452479      4.417020      5.245402
  H      -0.370586      2.669919      5.529389
  H      -1.306668      4.903614      7.402808
  H       0.077930      3.808338      7.611542
  H      -4.941191      4.356544      8.608683
  H      -3.853882      4.847236      7.294635
  H      -3.228470      2.923753      9.589397
  H      -2.570042      4.554117      9.345984
  C      -5.262112     -3.792790      9.237585
  C      -6.423719     -3.672414      8.241714
  C      -5.951267     -3.656926      6.809814
  C      -5.980240     -4.811607      6.016625
  C      -5.537623     -4.786377      4.689596
  C      -5.064278     -3.601884      4.132300
  C      -5.010474     -2.439702      4.915916
  C      -4.602642     -1.148634      4.284105
  O      -4.785834     -0.951416      3.072196
  N      -4.068372     -0.181780      5.107790
  C      -3.104281     -0.450254      6.016560
  C      -5.450003     -2.477375      6.245802
  C      -2.970866      7.691025     -0.304773
  C      -2.421708      7.854332      1.119589
  C      -3.496059      7.698876      2.166768
  C      -4.229861      8.803446      2.618887
  C      -5.272214      8.643506      3.535996
  C      -5.599956      7.376016      4.013396
  C      -4.861127      6.260437      3.595412
  C      -5.263943      4.897920      4.093014
  O      -6.451384      4.552711      4.037798
  N      -4.287490      4.059788      4.569693
  C      -3.005100      4.432167      4.814375
  C      -3.817744      6.433512      2.675460
  C     -10.441374     -2.747235      3.314295
  C      -8.944544     -2.689814      2.980179
  C      -8.376607     -1.298635      3.116116
  C      -8.197584     -0.471793      1.998378
  C      -7.686323      0.821497      2.135340
  C      -7.311843      1.300416      3.390071
  C      -7.486854      0.485037      4.516858
  C      -7.144377      0.975267      5.882661
  O      -7.852199      0.696403      6.861692
  N      -5.995280      1.734382      5.985633
  C      -5.817020      2.535972      7.055497
  C      -8.038866     -0.792454      4.374670
  H      -4.697051     -4.721711      9.070486
  H      -4.563377     -2.950427      9.126183
  H      -5.629094     -3.795832     10.274065
  H      -7.122437     -4.510674      8.386973
  H      -6.985398     -2.747160      8.446404
  H      -6.370228     -5.740584      6.440321
  H      -5.577451     -5.695383      4.086593
  H      -4.747438     -3.552330      3.090001
  H      -2.645295     -1.438071      6.168423
  H      -5.452395     -1.556901      6.833215
  H      -2.171397      7.804346     -1.051277
  H      -3.425846      6.698535     -0.437065
  H      -3.745208      8.443317     -0.513757
  H      -1.629665      7.108396      1.292874
  H      -1.953731      8.846193      1.220226
  H      -3.983513      9.799548      2.242635
  H      -5.835206      9.514520      3.876571
  H      -6.427573      7.235447      4.710081
  H      -2.644515      5.470498      4.822304
  H      -3.254037      5.562773      2.329953
  H     -11.017715     -2.097407      2.639486
  H     -10.623877     -2.404332      4.343087
  H     -10.829690     -3.772020      3.219885
  H      -8.779952     -3.050491      1.952798
  H      -8.393396     -3.370804      3.648804
  H      -8.460898     -0.850342      1.007209
  H      -7.573364      1.456898      1.254318
  H      -6.924933      2.313662      3.519287
  H      -6.635172      2.905558      7.688211
  H      -8.176298     -1.405872      5.267978
  N      -3.917055      1.729591      3.055994
  H      -4.611907      2.368288      2.661740
  H      -4.193107      0.761256      2.800816
  H      -3.017731      1.955328      2.623670
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.410331253986
  N      -2.684870      0.677008      6.534918
  Mo     -3.908855      1.986512      5.289356
  N      -4.555550      2.900159      7.133116
  C      -4.117964      4.011172      7.940702
  C      -2.902848      3.650104      8.803164
  N      -1.829390      3.028487      8.061941
  C      -1.398548      1.702877      8.417615
  C      -1.431652      0.695496      7.262995
  C      -0.972740      3.852147      7.253190
  C      -0.956985      3.549724      5.726124
  N      -2.280680      3.373503      5.162974
  H      -0.609148      0.920671      6.562496
  H      -1.225858     -0.312221      7.668573
  H      -0.359825      1.702898      8.819104
  H      -2.055132      1.336704      9.219199
  H      -0.439774      4.389868      5.227558
  H      -0.370034      2.644435      5.524099
  H      -1.294521      4.897830      7.380090
  H       0.083280      3.795979      7.598593
  H      -4.938100      4.371311      8.587967
  H      -3.849030      4.850290      7.271084
  H      -3.228142      2.945867      9.582276
  H      -2.564696      4.571471      9.321974
  C      -5.278919     -3.777442      9.251028
  C      -6.435053     -3.671447      8.247271
  C      -5.953842     -3.660707      6.818188
  C      -5.970753     -4.819732      6.030908
  C      -5.521545     -4.798215      4.706107
  C      -5.052829     -3.613456      4.145295
  C      -5.009982     -2.447116      4.923352
  C      -4.607679     -1.156696      4.286501
  O      -4.789236     -0.966835      3.072913
  N      -4.069652     -0.187569      5.104220
  C      -3.110600     -0.454594      6.019230
  C      -5.456991     -2.480938      6.250901
  C      -2.980262      7.716684     -0.301082
  C      -2.422616      7.868147      1.121293
  C      -3.491093      7.706180      2.173513
  C      -4.219421      8.808543      2.639640
  C      -5.256926      8.643093      3.561258
  C      -5.584741      7.372276      4.029634
  C      -4.850643      6.258714      3.598144
  C      -5.254183      4.893207      4.085873
  O      -6.443964      4.554663      4.042454
  N      -4.280279      4.054538      4.564151
  C      -2.994786      4.421001      4.803006
  C      -3.812737      6.437207      2.673137
  C     -10.421745     -2.763387      3.311390
  C      -8.927720     -2.692378      2.967443
  C      -8.369425     -1.297703      3.107616
  C      -8.201046     -0.464320      1.993081
  C      -7.699068      0.832163      2.134187
  C      -7.322900      1.307818      3.389667
  C      -7.487261      0.485848      4.513303
  C      -7.142345      0.972767      5.879721
  O      -7.846405      0.688865      6.860012
  N      -5.994409      1.733863      5.980987
  C      -5.815548      2.537623      7.048929
  C      -8.030317     -0.795006      4.367224
  H      -4.706005     -4.703162      9.093172
  H      -4.585554     -2.930675      9.139328
  H      -5.652649     -3.777094     10.285125
  H      -7.128606     -4.513859      8.393187
  H      -7.004833     -2.749166      8.442845
  H      -6.357076     -5.749039      6.457226
  H      -5.552748     -5.710387      4.107396
  H      -4.731188     -3.567204      3.104327
  H      -2.652001     -1.442042      6.174490
  H      -5.470038     -1.557436      6.833359
  H      -2.184913      7.834132     -1.051338
  H      -3.437918      6.726093     -0.438263
  H      -3.754311      8.472024     -0.499833
  H      -1.630632      7.119769      1.284096
  H      -1.952626      8.858536      1.226852
  H      -3.972862      9.807267      2.270553
  H      -5.815927      9.512410      3.912559
  H      -6.408705      7.227622      4.729807
  H      -2.628844      5.457422      4.808622
  H      -3.253850      5.568088      2.316112
  H     -11.007606     -2.114107      2.644292
  H     -10.599916     -2.428033      4.343424
  H     -10.802610     -3.790633      3.213565
  H      -8.767413     -3.045750      1.936853
  H      -8.366741     -3.372936      3.628237
  H      -8.465573     -0.840112      1.001196
  H      -7.594619      1.472624      1.255786
  H      -6.943102      2.323431      3.522048
  H      -6.633251      2.909646      7.680894
  H      -8.160180     -1.413554      5.258171
  N      -3.949865      1.729276      3.051346
  H      -4.662588      2.356239      2.670552
  H      -4.213815      0.757376      2.796511
  H      -3.061636      1.974211      2.606508
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.410343740536
  N      -2.686198      0.677340      6.538604
  Mo     -3.906720      1.987299      5.289609
  N      -4.556415      2.901035      7.132100
  C      -4.119333      4.013470      7.938129
  C      -2.905238      3.654035      8.802833
  N      -1.831645      3.029337      8.064409
  C      -1.403992      1.703634      8.423453
  C      -1.434827      0.695127      7.270034
  C      -0.971427      3.849652      7.255913
  C      -0.954074      3.545636      5.728942
  N      -2.277354      3.372535      5.164043
  H      -0.609983      0.918316      6.571681
  H      -1.231379     -0.312393      7.677282
  H      -0.366643      1.702463      8.828553
  H      -2.063966      1.339592      9.223210
  H      -0.433597      4.383836      5.230490
  H      -0.369479      2.638498      5.528721
  H      -1.290194      4.896471      7.381128
  H       0.083874      3.790526      7.603007
  H      -4.940291      4.374988      8.583570
  H      -3.849172      4.851116      7.267201
  H      -3.232008      2.952652      9.583919
  H      -2.566476      4.576675      9.318857
  C      -5.281387     -3.778147      9.244928
  C      -6.437012     -3.667278      8.241030
  C      -5.955657     -3.656934      6.812000
  C      -5.976322     -4.815306      6.023823
  C      -5.527013     -4.794330      4.699072
  C      -5.054426     -3.610665      4.139089
  C      -5.007705     -2.445145      4.918011
  C      -4.601568     -1.155479      4.282105
  O      -4.785515     -0.963105      3.069209
  N      -4.064561     -0.186824      5.100789
  C      -3.108676     -0.453807      6.019195
  C      -5.454920     -2.478387      6.245559
  C      -2.985260      7.719442     -0.304478
  C      -2.422978      7.867640      1.116427
  C      -3.488740      7.706767      2.171582
  C      -4.214347      8.809968      2.639932
  C      -5.249676      8.645619      3.564204
  C      -5.577888      7.375122      4.033228
  C      -4.845934      6.260866      3.600093
  C      -5.249632      4.895704      4.088707
  O      -6.438674      4.555134      4.039745
  N      -4.276230      4.056631      4.566657
  C      -2.989863      4.421572      4.805448
  C      -3.810693      6.438117      2.671826
  C     -10.415902     -2.773838      3.323424
  C      -8.923830     -2.698437      2.972002
  C      -8.368185     -1.302584      3.110372
  C      -8.200281     -0.470471      1.994877
  C      -7.699721      0.826759      2.134555
  C      -7.324370      1.304409      3.389499
  C      -7.488346      0.483693      4.514151
  C      -7.143775      0.972393      5.879989
  O      -7.847850      0.689673      6.860566
  N      -5.995410      1.733098      5.980582
  C      -5.816503      2.538388      7.047250
  C      -8.030194     -0.797800      4.369488
  H      -4.711533     -4.705582      9.086194
  H      -4.585326     -2.933470      9.134269
  H      -5.655650     -3.777567     10.278830
  H      -7.133454     -4.507465      8.385995
  H      -7.003532     -2.743166      8.437422
  H      -6.365649     -5.743669      6.449486
  H      -5.561231     -5.705941      4.099671
  H      -4.732774     -3.564688      3.098124
  H      -2.649225     -1.440883      6.174356
  H      -5.465077     -1.555413      6.828918
  H      -2.192023      7.836351     -1.057045
  H      -3.445408      6.729998     -0.441620
  H      -3.758383      8.476649     -0.499718
  H      -1.632346      7.117100      1.275811
  H      -1.950235      8.856729      1.221924
  H      -3.967763      9.808494      2.270333
  H      -5.806690      9.515594      3.917020
  H      -6.400211      7.231401      4.735513
  H      -2.622892      5.457513      4.812324
  H      -3.254178      5.568424      2.312594
  H     -11.007140     -2.125754      2.659919
  H     -10.589766     -2.439905      4.356673
  H     -10.794408     -3.802073      3.226840
  H      -8.767728     -3.050809      1.940431
  H      -8.357990     -3.378061      3.629646
  H      -8.464055     -0.847856      1.003402
  H      -7.595726      1.466223      1.255369
  H      -6.945248      2.320495      3.520648
  H      -6.634490      2.911473      7.678262
  H      -8.159856     -1.415414      5.261120
  N      -3.957162      1.733424      3.051407
  H      -4.677850      2.354614      2.676243
  H      -4.213854      0.759996      2.795316
  H      -3.073750      1.987871      2.602313
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.410351341945
  N      -2.695651      0.678460      6.543268
  Mo     -3.910889      1.989691      5.290132
  N      -4.561702      2.906721      7.129931
  C      -4.124026      4.021170      7.932811
  C      -2.911060      3.663017      8.799814
  N      -1.838529      3.032383      8.064923
  C      -1.416109      1.706325      8.429004
  C      -1.446168      0.695020      7.278236
  C      -0.973366      3.846919      7.255865
  C      -0.955024      3.539178      5.729480
  N      -2.278227      3.370968      5.163312
  H      -0.618425      0.913811      6.581888
  H      -1.246701     -0.311973      7.688743
  H      -0.380090      1.703044      8.837526
  H      -2.079793      1.346488      9.227580
  H      -0.429536      4.373683      5.230055
  H      -0.374692      2.628666      5.532352
  H      -1.287365      4.895552      7.378041
  H       0.081086      3.783425      7.604718
  H      -4.945174      4.385566      8.576380
  H      -3.852160      4.856232      7.259410
  H      -3.240038      2.966287      9.584146
  H      -2.570154      4.587281      9.311381
  C      -5.271137     -3.785303      9.236782
  C      -6.428996     -3.673677      8.235450
  C      -5.950775     -3.659959      6.805413
  C      -5.972754     -4.816667      6.014798
  C      -5.526101     -4.792891      4.689231
  C      -5.054977     -3.607899      4.130716
  C      -5.007374     -2.443979      4.911845
  C      -4.603241     -1.152793      4.277853
  O      -4.786522     -0.959357      3.064958
  N      -4.066743     -0.184666      5.097274
  C      -3.114519     -0.451883      6.019296
  C      -5.451595     -2.480062      6.240358
  C      -2.976083      7.720106     -0.304244
  C      -2.414049      7.866180      1.117004
  C      -3.480822      7.707255      2.171436
  C      -4.204787      8.811818      2.639100
  C      -5.240884      8.649485      3.562901
  C      -5.571598      7.379662      4.032041
  C      -4.841553      6.264069      3.599230
  C      -5.247351      4.899522      4.087946
  O      -6.436185      4.558556      4.033567
  N      -4.275479      4.059566      4.567084
  C      -2.987782      4.421860      4.804598
  C      -3.805328      6.439257      2.671711
  C     -10.409900     -2.785554      3.344396
  C      -8.922060     -2.702204      2.977199
  C      -8.370500     -1.304658      3.114143
  C      -8.204983     -0.472744      1.998237
  C      -7.706730      0.825533      2.137045
  C      -7.331104      1.304354      3.391398
  C      -7.492764      0.483812      4.516583
  C      -7.147894      0.973672      5.881917
  O      -7.851064      0.691123      6.863135
  N      -5.999736      1.734966      5.981225
  C      -5.821605      2.543243      7.045597
  C      -8.032649     -0.798539      4.372848
  H      -4.700571     -4.711731      9.074890
  H      -4.576440     -2.939466      9.126501
  H      -5.643684     -3.787233     10.271292
  H      -7.124142     -4.514995      8.380019
  H      -6.995981     -2.750529      8.435037
  H      -6.360778     -5.746055      6.439429
  H      -5.561230     -5.703269      4.088017
  H      -4.735450     -3.559733      3.089199
  H      -2.654221     -1.438654      6.174051
  H      -5.460842     -1.558497      6.825958
  H      -2.182361      7.835499     -1.056524
  H      -3.438621      6.731853     -0.441934
  H      -3.747375      8.479236     -0.499317
  H      -1.625334      7.113624      1.276329
  H      -1.938957      8.854050      1.223336
  H      -3.956362      9.809914      2.269580
  H      -5.796474      9.520567      3.915231
  H      -6.394487      7.237560      4.734001
  H      -2.618526      5.456956      4.810186
  H      -3.249737      5.568658      2.313184
  H     -11.011548     -2.138331      2.689472
  H     -10.574173     -2.455795      4.380576
  H     -10.784686     -3.815251      3.248865
  H      -8.775412     -3.050791      1.942971
  H      -8.346614     -3.381617      3.626758
  H      -8.468876     -0.851074      1.007166
  H      -7.604741      1.464857      1.257518
  H      -6.953375      2.321094      3.521776
  H      -6.639951      2.917511      7.675489
  H      -8.160707     -1.416040      5.264777
  N      -3.967126      1.738624      3.051665
  H      -4.692378      2.355992      2.678949
  H      -4.219285      0.764289      2.794543
  H      -3.086321      1.998589      2.600556
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.410358690684
  N      -2.706215      0.678159      6.551181
  Mo     -3.913260      1.990152      5.290654
  N      -4.565587      2.913825      7.125702
  C      -4.127202      4.031955      7.922781
  C      -2.915314      3.677148      8.792948
  N      -1.844357      3.037597      8.063696
  C      -1.429108      1.711434      8.435964
  C      -1.459072      0.694313      7.290591
  C      -0.972620      3.843280      7.252882
  C      -0.952456      3.528004      5.727932
  N      -2.275383      3.365286      5.159899
  H      -0.627564      0.905324      6.596294
  H      -1.265068     -0.311112      7.707558
  H      -0.394571      1.705843      8.848267
  H      -2.097010      1.358445      9.234081
  H      -0.420112      4.356657      5.225971
  H      -0.377747      2.612727      5.536682
  H      -1.280710      4.894343      7.369184
  H       0.080565      3.774952      7.604606
  H      -4.948424      4.400802      8.563725
  H      -3.853617      4.862847      7.244995
  H      -3.246622      2.988095      9.583077
  H      -2.571559      4.604587      9.296633
  C      -5.272586     -3.786767      9.228098
  C      -6.429910     -3.676861      8.225926
  C      -5.951065     -3.661488      6.796079
  C      -5.973587     -4.817195      6.003910
  C      -5.526457     -4.792079      4.678607
  C      -5.054085     -3.606683      4.121798
  C      -5.005735     -2.443892      4.904399
  C      -4.599611     -1.152494      4.272049
  O      -4.783755     -0.957138      3.059439
  N      -4.064596     -0.184736      5.092358
  C      -3.118454     -0.451500      6.020707
  C      -5.450766     -2.481268      6.232682
  C      -2.976618      7.726866     -0.304103
  C      -2.410636      7.870022      1.115914
  C      -3.474914      7.709981      2.172710
  C      -4.195418      8.814547      2.645608
  C      -5.229397      8.651494      3.571712
  C      -5.561338      7.380925      4.037972
  C      -4.834707      6.265259      3.599662
  C      -5.241413      4.899950      4.085523
  O      -6.430487      4.559590      4.030542
  N      -4.270540      4.059496      4.565216
  C      -2.981189      4.418305      4.800271
  C      -3.800554      6.441095      2.670051
  C     -10.400474     -2.800297      3.368145
  C      -8.917353     -2.708512      2.984273
  C      -8.369943     -1.309205      3.119237
  C      -8.205320     -0.478517      2.002374
  C      -7.709210      0.820784      2.139732
  C      -7.334551      1.301765      3.393467
  C      -7.495370      0.482442      4.519740
  C      -7.151050      0.974641      5.884329
  O      -7.854380      0.693993      6.865911
  N      -6.002606      1.735805      5.982162
  C      -5.825139      2.548489      7.043076
  C      -8.033439     -0.800760      4.377470
  H      -4.700122     -4.712000      9.066244
  H      -4.579553     -2.939437      9.119099
  H      -5.646568     -3.789898     10.262088
  H      -7.123498     -4.519606      8.369554
  H      -6.998716     -2.754839      8.425638
  H      -6.362315     -5.746856      6.427310
  H      -5.562182     -5.701606      4.076145
  H      -4.734161     -3.557528      3.080456
  H      -2.656167     -1.437342      6.175446
  H      -5.459916     -1.560619      6.819742
  H      -2.184928      7.842442     -1.058478
  H      -3.440826      6.739409     -0.441892
  H      -3.747585      8.487208     -0.495755
  H      -1.622068      7.116586      1.271768
  H      -1.934585      8.857351      1.222837
  H      -3.946185      9.813344      2.278547
  H      -5.782278      9.522672      3.928047
  H      -6.382608      7.238370      4.741742
  H      -2.608895      5.452300      4.802978
  H      -3.247467      5.570548      2.307516
  H     -11.013109     -2.154450      2.722118
  H     -10.554678     -2.474620      4.407192
  H     -10.771032     -3.831659      3.274089
  H      -8.780798     -3.053458      1.947464
  H      -8.331795     -3.387454      3.625314
  H      -8.468287     -0.858595      1.011742
  H      -7.608042      1.459117      1.259386
  H      -6.957822      2.319087      3.522544
  H      -6.643725      2.924766      7.671500
  H      -8.161152     -1.417306      5.270104
  N      -3.975102      1.742150      3.051844
  H      -4.704290      2.355545      2.680224
  H      -4.221887      0.766763      2.793422
  H      -3.096175      2.007826      2.600285
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.410363255027
  N      -2.714586      0.677107      6.556099
  Mo     -3.915350      1.990081      5.290552
  N      -4.567587      2.918637      7.122697
  C      -4.128589      4.039484      7.915363
  C      -2.916932      3.687330      8.787168
  N      -1.847804      3.040782      8.061572
  C      -1.438275      1.714408      8.439686
  C      -1.469012      0.692843      7.298454
  C      -0.971380      3.839719      7.249094
  C      -0.950315      3.518705      5.725351
  N      -2.273232      3.359507      5.156254
  H      -0.635052      0.897682      6.605241
  H      -1.279017     -0.311310      7.720374
  H      -0.404764      1.706730      8.854558
  H      -2.109212      1.366630      9.237562
  H      -0.413509      4.343105      5.221118
  H      -0.379425      2.600207      5.538270
  H      -1.275214      4.892493      7.361030
  H       0.080945      3.768123      7.602739
  H      -4.949550      4.411497      8.554833
  H      -3.854276      4.867431      7.234305
  H      -3.249269      3.004328      9.582112
  H      -2.570705      4.617263      9.284408
  C      -5.274662     -3.784634      9.226056
  C      -6.430666     -3.681765      8.221680
  C      -5.949621     -3.665265      6.792541
  C      -5.967650     -4.821174      6.000456
  C      -5.518748     -4.794823      4.675829
  C      -5.048844     -3.608084      4.119664
  C      -5.004683     -2.445124      4.902231
  C      -4.600908     -1.152809      4.269949
  O      -4.784224     -0.958661      3.056895
  N      -4.064994     -0.185165      5.089324
  C      -3.122918     -0.452124      6.021864
  C      -5.451781     -2.483743      6.229794
  C      -2.980922      7.730597     -0.304578
  C      -2.410500      7.872101      1.113841
  C      -3.471690      7.711786      2.173714
  C      -4.188119      8.816689      2.651889
  C      -5.219494      8.653519      3.580909
  C      -5.552745      7.382487      4.044982
  C      -4.829839      6.266452      3.601520
  C      -5.237341      4.900884      4.085720
  O      -6.426587      4.561210      4.031659
  N      -4.266694      4.059266      4.563203
  C      -2.976027      4.414487      4.796130
  C      -3.798529      6.442315      2.668813
  C     -10.395835     -2.806475      3.375219
  C      -8.914390     -2.710386      2.986051
  C      -8.369361     -1.310151      3.121061
  C      -8.205907     -0.479210      2.004212
  C      -7.711612      0.820760      2.141578
  C      -7.337371      1.302164      3.395251
  C      -7.497002      0.482596      4.521539
  C      -7.152797      0.975554      5.885871
  O      -7.856078      0.695575      6.867657
  N      -6.004066      1.736511      5.982858
  C      -5.826853      2.551797      7.041750
  C      -8.033445     -0.801276      4.379315
  H      -4.697033     -4.707004      9.066275
  H      -4.585852     -2.933776      9.117873
  H      -5.650876     -3.788801     10.259244
  H      -7.120133     -4.527917      8.365070
  H      -7.004662     -2.762505      8.419379
  H      -6.354268     -5.751907      6.423424
  H      -5.551080     -5.704439      4.073312
  H      -4.727614     -3.558153      3.078764
  H      -2.660103     -1.437594      6.177247
  H      -5.464647     -1.563158      6.816900
  H      -2.191483      7.846028     -1.061323
  H      -3.446469      6.743676     -0.441684
  H      -3.751793      8.491801     -0.493189
  H      -1.621985      7.117964      1.266574
  H      -1.933501      8.859018      1.220234
  H      -3.937987      9.815927      2.286655
  H      -5.769283      9.525024      3.941202
  H      -6.372028      7.239992      4.751077
  H      -2.600841      5.447424      4.797132
  H      -3.248822      5.571387      2.302107
  H     -11.012543     -2.161333      2.732391
  H     -10.547280     -2.482966      4.415360
  H     -10.763860     -3.838726      3.280935
  H      -8.780848     -3.053447      1.948226
  H      -8.324884     -3.389001      3.623821
  H      -8.468426     -0.859614      1.013598
  H      -7.611473      1.459216      1.261206
  H      -6.961737      2.319903      3.524304
  H      -6.645354      2.929075      7.669684
  H      -8.160481     -1.417993      5.271934
  N      -3.982156      1.744184      3.051653
  H      -4.712457      2.357164      2.681668
  H      -4.227320      0.768649      2.792177
  H      -3.103890      2.012170      2.600091
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.410366653186
  N      -2.720440      0.676153      6.558169
  Mo     -3.916385      1.988913      5.288115
  N      -4.569342      2.922232      7.117505
  C      -4.130661      4.045860      7.906323
  C      -2.919281      3.696604      8.779912
  N      -1.851650      3.043870      8.057637
  C      -1.446904      1.717660      8.441551
  C      -1.476806      0.692265      7.303907
  C      -0.971103      3.837152      7.243942
  C      -0.949006      3.511264      5.721287
  N      -2.271849      3.353994      5.151294
  H      -0.640476      0.892460      6.612137
  H      -1.289932     -0.310672      7.730125
  H      -0.414826      1.708547      8.859949
  H      -2.121489      1.374231      9.238240
  H      -0.409270      4.332500      5.215025
  H      -0.380574      2.590540      5.537626
  H      -1.271612      4.891275      7.352108
  H       0.080430      3.763154      7.599418
  H      -4.951747      4.420459      8.544127
  H      -3.855872      4.871186      7.222301
  H      -3.252379      3.019016      9.579158
  H      -2.571173      4.628845      9.271401
  C      -5.272078     -3.782880      9.225984
  C      -6.428682     -3.683389      8.221990
  C      -5.948289     -3.667157      6.792636
  C      -5.965735     -4.823396      6.000996
  C      -5.517065     -4.797150      4.676290
  C      -5.048132     -3.610247      4.119653
  C      -5.004750     -2.446892      4.901736
  C      -4.601941     -1.154557      4.268615
  O      -4.786025     -0.961328      3.055490
  N      -4.065250     -0.186649      5.086837
  C      -3.126694     -0.453392      6.023113
  C      -5.451443     -2.485504      6.229369
  C      -2.979567      7.742060     -0.301270
  C      -2.407596      7.878808      1.116986
  C      -3.467759      7.716060      2.177505
  C      -4.182092      8.820091      2.660773
  C      -5.212438      8.654813      3.590558
  C      -5.546777      7.382496      4.050361
  C      -4.826084      6.267196      3.601489
  C      -5.234048      4.900232      4.081264
  O      -6.423632      4.561540      4.028837
  N      -4.263448      4.057630      4.556946
  C      -2.972145      4.410249      4.789464
  C      -3.795651      6.445163      2.668242
  C     -10.394726     -2.812534      3.379695
  C      -8.913903     -2.714582      2.988782
  C      -8.370281     -1.313688      3.122950
  C      -8.208711     -0.482931      2.005667
  C      -7.715632      0.817586      2.142097
  C      -7.340686      1.299766      3.395271
  C      -7.498487      0.480379      4.521961
  C      -7.153511      0.974496      5.885683
  O      -7.856289      0.695643      6.868122
  N      -6.004862      1.735883      5.980962
  C      -5.828305      2.554047      7.037702
  C      -8.033820     -0.804043      4.380736
  H      -4.692464     -4.704095      9.066710
  H      -4.585162     -2.930584      9.116997
  H      -5.647865     -3.787165     10.259331
  H      -7.116284     -4.530857      8.366560
  H      -7.004606     -2.765191      8.419076
  H      -6.351526     -5.754253      6.424431
  H      -5.548693     -5.707000      4.074087
  H      -4.727089     -3.560466      3.078683
  H      -2.664268     -1.438681      6.180571
  H      -5.464524     -1.564809      6.816334
  H      -2.190811      7.859359     -1.058436
  H      -3.445818      6.755840     -0.440994
  H      -3.750162      8.504310     -0.486736
  H      -1.619580      7.123535      1.266634
  H      -1.929696      8.865011      1.225899
  H      -3.931101      9.820397      2.299071
  H      -5.760575      9.525715      3.954814
  H      -6.365276      7.238555      4.757084
  H      -2.594593      5.442365      4.788899
  H      -3.247544      5.574784      2.297823
  H     -11.012989     -2.168236      2.737518
  H     -10.545606     -2.489314      4.419994
  H     -10.761336     -3.845323      3.285739
  H      -8.781199     -3.057501      1.950806
  H      -8.322628     -3.392424      3.625759
  H      -8.471673     -0.863955      1.015409
  H      -7.616965      1.455792      1.261378
  H      -6.965802      2.317857      3.523669
  H      -6.646938      2.931987      7.665064
  H      -8.159421     -1.420591      5.273661
  N      -3.985134      1.741597      3.049441
  H      -4.714605      2.355931      2.680200
  H      -4.230915      0.766179      2.790167
  H      -3.106458      2.008830      2.598221
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.410368573728
  N      -2.722254      0.675437      6.559503
  Mo     -3.915392      1.987634      5.286567
  N      -4.568374      2.924308      7.114384
  C      -4.130503      4.050345      7.900244
  C      -2.918985      3.703916      8.774930
  N      -1.852744      3.046354      8.054869
  C      -1.451735      1.720316      8.443315
  C      -1.480425      0.692136      7.308318
  C      -0.969301      3.835445      7.240093
  C      -0.946937      3.506263      5.718171
  N      -2.269971      3.349918      5.148105
  H      -0.642218      0.889247      6.617873
  H      -1.295857     -0.309876      7.737704
  H      -0.420947      1.710022      8.864880
  H      -2.129560      1.380124      9.238635
  H      -0.405827      4.325576      5.210292
  H      -0.379923      2.584249      5.536487
  H      -1.267363      4.890514      7.345768
  H       0.081749      3.759763      7.596617
  H      -4.951813      4.426616      8.536753
  H      -3.855852      4.873725      7.213833
  H      -3.252128      3.030689      9.577834
  H      -2.569387      4.638062      9.261621
  C      -5.277736     -3.780362      9.225449
  C      -6.432790     -3.683778      8.219393
  C      -5.949751     -3.668257      6.790940
  C      -5.964736     -4.825019      6.000073
  C      -5.513438     -4.799149      4.676220
  C      -5.044344     -3.612241      4.119832
  C      -5.003276     -2.448304      4.901296
  C      -4.600256     -1.156105      4.267778
  O      -4.784723     -0.963329      3.054620
  N      -4.063127     -0.188078      5.085361
  C      -3.127228     -0.454585      6.024549
  C      -5.452742     -2.486546      6.227940
  C      -2.982848      7.749643     -0.299976
  C      -2.408667      7.882909      1.117693
  C      -3.467218      7.718599      2.179568
  C      -4.180087      8.821977      2.666495
  C      -5.208981      8.655254      3.597597
  C      -5.543379      7.382119      4.055135
  C      -4.824122      6.267406      3.602562
  C      -5.231622      4.899563      4.080111
  O      -6.421213      4.560754      4.028745
  N      -4.260373      4.056149      4.552996
  C      -2.968699      4.407103      4.785177
  C      -3.795090      6.446824      2.668027
  C     -10.394629     -2.814429      3.381408
  C      -8.913584     -2.717237      2.991323
  C      -8.369680     -1.316363      3.125149
  C      -8.209189     -0.485561      2.007722
  C      -7.716180      0.815026      2.143657
  C      -7.340367      1.297278      3.396567
  C      -7.497210      0.477854      4.523370
  C      -7.151522      0.972510      5.886760
  O      -7.853706      0.694111      6.869720
  N      -6.003130      1.734475      5.980667
  C      -5.826986      2.554581      7.035928
  C      -8.032323     -0.806693      4.382658
  H      -4.696310     -4.700752      9.067940
  H      -4.592028     -2.927052      9.116745
  H      -5.654915     -3.784410     10.258289
  H      -7.119261     -4.532204      8.363736
  H      -7.010603     -2.766357      8.414563
  H      -6.350731     -5.755879      6.423290
  H      -5.543046     -5.709379      4.074481
  H      -4.721239     -3.562814      3.079479
  H      -2.665217     -1.439711      6.183989
  H      -5.467695     -1.565468      6.814266
  H      -2.195094      7.868384     -1.057967
  H      -3.449631      6.763914     -0.441374
  H      -3.753387      8.512628     -0.482625
  H      -1.621037      7.126690      1.264561
  H      -1.929840      8.868513      1.227985
  H      -3.929029      9.822918      2.306597
  H      -5.756006      9.525664      3.964694
  H      -6.360794      7.237200      4.762917
  H      -2.589429      5.438602      4.783885
  H      -3.248204      5.576816      2.294932
  H     -11.012119     -2.170114      2.738498
  H     -10.546190     -2.490700      4.421433
  H     -10.761513     -3.847130      3.287500
  H      -8.780408     -3.060529      1.953528
  H      -8.322630     -3.394929      3.628760
  H      -8.472801     -0.866652      1.017660
  H      -7.618212      1.453167      1.262821
  H      -6.965376      2.315365      3.524638
  H      -6.645616      2.932472      7.663312
  H      -8.157074     -1.423246      5.275704
  N      -3.986263      1.739479      3.048307
  H      -4.715068      2.355446      2.680601
  H      -4.233304      0.764311      2.789248
  H      -3.107414      2.005799      2.596908
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.410369726924
  N      -2.726174      0.674921      6.561161
  Mo     -3.915559      1.986794      5.284555
  N      -4.569660      2.926770      7.110527
  C      -4.132790      4.054957      7.893951
  C      -2.922152      3.710803      8.770880
  N      -1.856736      3.048279      8.053998
  C      -1.460322      1.722199      8.447025
  C      -1.486920      0.691618      7.314323
  C      -0.969576      3.832965      7.238905
  C      -0.946057      3.500909      5.717578
  N      -2.268946      3.346189      5.146546
  H      -0.646128      0.885869      6.626164
  H      -1.305444     -0.309691      7.746620
  H      -0.431213      1.710193      8.872692
  H      -2.142256      1.385346      9.240230
  H      -0.402937      4.318273      5.208742
  H      -0.380722      2.577441      5.537997
  H      -1.264734      4.889086      7.342174
  H       0.080715      3.755011      7.597157
  H      -4.954871      4.433227      8.528242
  H      -3.857190      4.876268      7.205451
  H      -3.256427      3.041887      9.576917
  H      -2.571156      4.646538      9.253374
  C      -5.270103     -3.782089      9.224157
  C      -6.426953     -3.686121      8.220077
  C      -5.945934     -3.670267      6.790963
  C      -5.961350     -4.826886      5.999979
  C      -5.511439     -4.800559      4.675619
  C      -5.043480     -3.613395      4.118938
  C      -5.002182     -2.449470      4.900512
  C      -4.600469     -1.157031      4.266608
  O      -4.787135     -0.964219      3.053752
  N      -4.062553     -0.188941      5.083412
  C      -3.129710     -0.455396      6.025788
  C      -5.450141     -2.488195      6.227595
  C      -2.981972      7.756742     -0.299421
  C      -2.406299      7.886032      1.117984
  C      -3.463990      7.720846      2.180571
  C      -4.175709      8.823940      2.669866
  C      -5.203919      8.656439      3.601541
  C      -5.538828      7.382801      4.057339
  C      -4.820655      6.268336      3.602496
  C      -5.228494      4.899997      4.078158
  O      -6.418239      4.561613      4.026817
  N      -4.257548      4.055470      4.549493
  C      -2.965526      4.404589      4.782363
  C      -3.792295      6.448546      2.667333
  C     -10.397430     -2.815639      3.383194
  C      -8.916292     -2.719245      2.993367
  C      -8.372226     -1.318327      3.126531
  C      -8.212709     -0.487707      2.008836
  C      -7.719883      0.813025      2.144125
  C      -7.343331      1.295575      3.396715
  C      -7.499167      0.476285      4.523766
  C      -7.152657      0.971596      5.886787
  O      -7.854083      0.693593      6.870367
  N      -6.004302      1.733813      5.979253
  C      -5.828160      2.556115      7.032782
  C      -8.034129     -0.808373      4.383714
  H      -4.688432     -4.702127      9.065424
  H      -4.585074     -2.928394      9.114117
  H      -5.645056     -3.786495     10.257801
  H      -7.112648     -4.534997      8.365490
  H      -7.005017     -2.769097      8.416335
  H      -6.346483     -5.757976      6.423461
  H      -5.541188     -5.710712      4.073768
  H      -4.721429     -3.563646      3.078274
  H      -2.668643     -1.440559      6.187578
  H      -5.464664     -1.567213      6.814106
  H      -2.194705      7.876444     -1.057775
  H      -3.449899      6.771847     -0.442821
  H      -3.751819      8.520997     -0.479652
  H      -1.619658      7.128332      1.262483
  H      -1.925912      8.870691      1.229976
  H      -3.924220      9.825231      2.311240
  H      -5.750093      9.526601      3.970492
  H      -6.355777      7.237370      4.765559
  H      -2.584278      5.435348      4.781053
  H      -3.246433      5.578680      2.292424
  H     -11.014395     -2.171398      2.739695
  H     -10.549166     -2.491143      4.422946
  H     -10.764753     -3.848224      3.289717
  H      -8.782980     -3.063057      1.955762
  H      -8.325472     -3.396668      3.631205
  H      -8.476925     -0.869032      1.019024
  H      -7.622630      1.451022      1.263113
  H      -6.968479      2.313774      3.524292
  H      -6.646804      2.934489      7.659858
  H      -8.158123     -1.424778      5.276959
  N      -3.988108      1.739041      3.046762
  H      -4.718203      2.354628      2.681056
  H      -4.234119      0.763612      2.787482
  H      -3.110054      2.006994      2.594822
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5658578-dagY/orca E -6150.410370407889
  N      -2.726856      0.675278      6.562062
  Mo     -3.915441      1.986670      5.284325
  N      -4.569194      2.928222      7.109676
  C      -4.132558      4.057490      7.891751
  C      -2.921954      3.714547      8.769227
  N      -1.857158      3.049730      8.053431
  C      -1.462779      1.723651      8.448521
  C      -1.488563      0.692009      7.316851
  C      -0.968616      3.832187      7.237666
  C      -0.945519      3.498881      5.716494
  N      -2.268658      3.345161      5.145805
  H      -0.646771      0.885200      6.629605
  H      -1.308357     -0.309003      7.750329
  H      -0.434331      1.710808      8.875817
  H      -2.146431      1.388429      9.240918
  H      -0.401608      4.315297      5.207000
  H      -0.381267      2.574636      5.537541
  H      -1.262028      4.888883      7.340029
  H       0.081503      3.752816      7.596093
  H      -4.954873      4.436606      8.525204
  H      -3.856807      4.877805      7.202127
  H      -3.256444      3.047669      9.576866
  H      -2.570045      4.650996      9.249589
  C      -5.272328     -3.783698      9.222079
  C      -6.428681     -3.687166      8.217435
  C      -5.946679     -3.670880      6.788664
  C      -5.961419     -4.827250      5.997361
  C      -5.510486     -4.800525      4.673340
  C      -5.042130     -3.613215      4.117351
  C      -5.001478     -2.449502      4.899287
  C      -4.599389     -1.156882      4.266035
  O      -4.785792     -0.963524      3.053200
  N      -4.061675     -0.188978      5.083096
  C      -3.129910     -0.455207      6.026682
  C      -5.450518     -2.488588      6.226003
  C      -2.981563      7.758504     -0.299043
  C      -2.405700      7.886491      1.118395
  C      -3.463408      7.721208      2.180951
  C      -4.175319      8.824264      2.670108
  C      -5.203527      8.656707      3.601757
  C      -5.538295      7.383053      4.057625
  C      -4.820025      6.268632      3.602856
  C      -5.227787      4.900272      4.078470
  O      -6.417585      4.561888      4.026974
  N      -4.256857      4.055284      4.548951
  C      -2.964593      4.403998      4.781513
  C      -3.791572      6.448916      2.667800
  C     -10.396248     -2.817107      3.386274
  C      -8.915329     -2.720466      2.995647
  C      -8.371671     -1.319347      3.128422
  C      -8.212760     -0.488778      2.010627
  C      -7.720287      0.812133      2.145661
  C      -7.343504      1.294881      3.398100
  C      -7.498717      0.475619      4.525268
  C      -7.151804      0.971102      5.888144
  O      -7.852613      0.692863      6.872079
  N      -6.003747      1.733813      5.979911
  C      -5.827567      2.556974      7.032674
  C      -8.033342     -0.809187      4.385467
  H      -4.690782     -4.703798      9.063232
  H      -4.587107     -2.930103      9.112468
  H      -5.647596     -3.788341     10.255603
  H      -7.114563     -4.536023      8.362066
  H      -7.006682     -2.770131      8.413789
  H      -6.346839     -5.758483      6.420269
  H      -5.539779     -5.710508      4.071209
  H      -4.719275     -3.563148      3.076951
  H      -2.669000     -1.440307      6.189274
  H      -5.465653     -1.567750      6.812720
  H      -2.194281      7.878392     -1.057358
  H      -3.449971      6.773940     -0.443139
  H      -3.751054      8.523255     -0.478694
  H      -1.619506      7.128227      1.262345
  H      -1.924699      8.870784      1.231001
  H      -3.923880      9.825525      2.311359
  H      -5.749829      9.526803      3.970676
  H      -6.355257      7.237555      4.765815
  H      -2.582671      5.434489      4.780016
  H      -3.245488      5.579114      2.293055
  H     -11.013649     -2.173065      2.742987
  H     -10.547432     -2.492367      4.426035
  H     -10.763558     -3.849731      3.293205
  H      -8.782449     -3.064355      1.958013
  H      -8.324024     -3.397653      3.633288
  H      -8.477187     -0.870255      1.020929
  H      -7.623457      1.450116      1.264596
  H      -6.968849      2.313197      3.525416
  H      -6.646176      2.935541      7.659698
  H      -8.156820     -1.425583      5.278792
  N      -3.990428      1.738850      3.046884
  H      -4.721774      2.353657      2.682343
  H      -4.236127      0.763234      2.788015
  H      -3.113283      2.007589      2.593665
