127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.129091881388
  N      -3.109737     -3.845886      1.911673
  C      -2.291355     -4.880747      1.261110
  C      -1.974610     -6.038047      2.184515
  N      -3.165230     -6.426013      2.950422
  C      -4.303577     -6.924677      2.173294
  C      -5.570059     -6.725388      2.988355
  N      -5.645513     -5.345541      3.476110
  Mo     -3.930629     -4.296700      3.687009
  N      -2.745003     -5.026401      5.144562
  C      -3.074373     -6.428795      5.397691
  C      -2.834088     -7.257318      4.125622
  H      -4.129026     -6.538781      5.705041
  H      -2.473638     -6.843441      6.223407
  H      -3.443560     -8.173909      4.125689
  H      -1.780076     -7.564829      4.057459
  H      -6.419236     -6.971472      2.330977
  H      -5.597481     -7.459369      3.820885
  H      -4.374360     -6.330737      1.251796
  H      -4.180109     -7.987744      1.891274
  H      -1.328360     -4.476965      0.904792
  H      -2.806482     -5.263723      0.362084
  H      -1.226518     -5.727072      2.926440
  H      -1.555132     -6.884506      1.604486
  C      -0.491997      1.703727      4.081497
  C      -1.449188      2.473978      3.174042
  C      -2.907328      2.375404      3.601160
  O      -3.365793      1.005909      3.656352
  C      -3.711251      0.450039      2.449868
  O      -3.786495      1.084663      1.398514
  N      -3.942265     -0.873950      2.608997
  C      -4.423197     -1.711073      1.543104
  C      -3.418641     -2.732505      0.949083
  C      -4.122634     -3.306913     -0.328748
  C      -3.219263     -3.357429     -1.561944
  C      -2.714858     -1.957247     -1.943001
  C      -2.316268     -1.120038     -0.703296
  C      -2.127148     -1.977236      0.552895
  C      -9.720033      0.282913      9.677525
  C      -9.781834     -1.070403      8.969778
  C      -8.460591     -1.403044      8.305606
  O      -8.599949     -2.694146      7.661360
  C      -7.481980     -3.139483      7.018808
  O      -6.422577     -2.518137      6.971413
  N      -7.714414     -4.358079      6.461398
  C      -6.726262     -5.024312      5.639125
  C      -6.942420     -4.925934      4.098114
  C      -8.125383     -5.850564      3.722620
  C      -8.703016     -5.523998      2.345795
  C      -9.399116     -4.145771      2.369819
  C      -8.816735     -3.247842      3.476082
  C      -7.315211     -3.480896      3.652442
  C      -3.626668      3.160599      8.490466
  C      -3.808754      1.864783      7.702054
  C      -2.512399      1.082557      7.606625
  O      -2.775359     -0.094022      6.818478
  C      -1.708197     -0.932655      6.631009
  O      -0.603037     -0.760793      7.142279
  N      -2.076850     -1.951575      5.819756
  C      -1.225497     -3.064790      5.492902
  C      -1.679307     -4.462281      6.006282
  C      -2.187392     -4.362381      7.459937
  C      -1.132372     -3.886365      8.474988
  C       0.270656     -4.475712      8.205222
  C       0.190119     -5.715375      7.315563
  C      -0.399977     -5.371532      5.942176
  H      -0.538422      2.072364      5.117618
  H       0.547128      1.802663      3.737116
  H      -0.739433      0.633238      4.102283
  H      -1.364410      2.119841      2.134826
  H      -1.184712      3.545046      3.161006
  H      -3.555357      2.947872      2.922608
  H      -3.041232      2.742463      4.629324
  H      -4.006636     -1.291368      3.552540
  H      -4.742845     -1.050966      0.727047
  H      -5.309298     -2.265307      1.891525
  H      -4.540760     -4.298381     -0.097752
  H      -4.991975     -2.671820     -0.567344
  H      -3.765350     -3.806199     -2.406730
  H      -2.357732     -4.016261     -1.371029
  H      -1.861756     -2.057694     -2.631734
  H      -3.502402     -1.428637     -2.503244
  H      -3.075925     -0.353318     -0.495168
  H      -1.386091     -0.566396     -0.900513
  H      -1.306165     -2.687341      0.380690
  H      -1.821510     -1.351416      1.404035
  H      -9.491916      1.093341      8.969058
  H      -8.941714      0.290087     10.455291
  H     -10.678282      0.518946     10.159807
  H     -10.577095     -1.065639      8.207446
  H     -10.033124     -1.865293      9.689899
  H      -7.640834     -1.453863      9.038866
  H      -8.188285     -0.652024      7.547855
  H      -8.644192     -4.748343      6.571652
  H      -6.682830     -6.089916      5.918832
  H      -5.760098     -4.572079      5.891418
  H      -7.839069     -6.906453      3.814707
  H      -8.916583     -5.700484      4.476664
  H      -9.404426     -6.307976      2.023621
  H      -7.885336     -5.516161      1.606885
  H      -9.280996     -3.654999      1.391312
  H     -10.481837     -4.271248      2.526621
  H      -9.338479     -3.426743      4.429156
  H      -8.992388     -2.188615      3.234459
  H      -6.886920     -2.745972      4.342982
  H      -6.823077     -3.309949      2.683582
  H      -4.571894      3.716270      8.561609
  H      -2.886625      3.818595      8.009932
  H      -3.277937      2.959789      9.514893
  H      -4.574886      1.230678      8.176322
  H      -4.167919      2.083652      6.683850
  H      -2.145443      0.785935      8.602268
  H      -1.720372      1.676957      7.122534
  H      -3.015596     -1.945986      5.402369
  H      -0.241187     -2.837751      5.919579
  H      -1.101715     -3.139416      4.396490
  H      -3.062270     -3.696321      7.478540
  H      -2.552637     -5.358371      7.754144
  H      -1.070049     -2.790063      8.470913
  H      -1.474269     -4.176727      9.480716
  H       0.774486     -4.714601      9.153801
  H       0.901542     -3.721920      7.705358
  H      -0.434794     -6.480439      7.808523
  H       1.185765     -6.167448      7.183706
  H      -0.621822     -6.299385      5.399051
  H       0.364846     -4.854136      5.338725
  N      -4.454793     -2.779034      4.539828
  H      -4.954522     -2.636620      5.436119
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.134779748002
  N      -3.139051     -3.815674      1.974151
  C      -2.285972     -4.821165      1.322649
  C      -1.964548     -5.988620      2.227211
  N      -3.168638     -6.415199      2.951687
  C      -4.277009     -6.912660      2.125138
  C      -5.562752     -6.759400      2.912300
  N      -5.667399     -5.401727      3.457610
  Mo     -3.988839     -4.327986      3.711532
  N      -2.809579     -5.063295      5.160198
  C      -3.119415     -6.479337      5.390786
  C      -2.847177     -7.276206      4.112035
  H      -4.174076     -6.605454      5.685247
  H      -2.521471     -6.892505      6.216206
  H      -3.440098     -8.201207      4.080262
  H      -1.788181     -7.563642      4.055874
  H      -6.396016     -6.990799      2.232679
  H      -5.599821     -7.513696      3.721436
  H      -4.333742     -6.293822      1.219989
  H      -4.125728     -7.962540      1.817057
  H      -1.326722     -4.386948      1.000735
  H      -2.773662     -5.189236      0.404898
  H      -1.238990     -5.681069      2.992402
  H      -1.519764     -6.814772      1.642422
  C      -0.522338      1.921055      4.053801
  C      -1.445099      2.642975      3.073496
  C      -2.916548      2.562244      3.453385
  O      -3.375574      1.193450      3.562344
  C      -3.700375      0.577325      2.383501
  O      -3.770126      1.145799      1.298174
  N      -3.936061     -0.739702      2.612849
  C      -4.427531     -1.629364      1.592198
  C      -3.434350     -2.680167      1.022269
  C      -4.134971     -3.256227     -0.256471
  C      -3.222750     -3.321894     -1.482013
  C      -2.701553     -1.928451     -1.863966
  C      -2.302760     -1.090774     -0.624812
  C      -2.128924     -1.944423      0.635291
  C      -9.501695      0.255626      9.678778
  C      -9.610251     -1.108029      8.997258
  C      -8.322874     -1.466752      8.282734
  O      -8.504226     -2.768748      7.665028
  C      -7.427515     -3.242630      6.984320
  O      -6.358058     -2.643409      6.870730
  N      -7.701309     -4.466054      6.456626
  C      -6.740673     -5.141536      5.622233
  C      -6.972787     -5.017590      4.085539
  C      -8.144266     -5.946821      3.688440
  C      -8.725854     -5.596407      2.318834
  C      -9.433469     -4.225045      2.372337
  C      -8.858619     -3.344723      3.496326
  C      -7.355779     -3.566111      3.667022
  C      -3.557594      3.222980      8.355164
  C      -3.726155      1.921934      7.572656
  C      -2.447049      1.108116      7.559154
  O      -2.708545     -0.073005      6.775197
  C      -1.671171     -0.953013      6.648040
  O      -0.581563     -0.829466      7.198340
  N      -2.055514     -1.964793      5.831074
  C      -1.248253     -3.116139      5.537038
  C      -1.757475     -4.499173      6.044680
  C      -2.299164     -4.390976      7.485957
  C      -1.254197     -3.936466      8.519393
  C       0.140750     -4.555949      8.277657
  C       0.050694     -5.794482      7.387785
  C      -0.500637     -5.439709      6.002112
  H      -0.609828      2.339329      5.068650
  H       0.528811      2.006930      3.745509
  H      -0.768179      0.851482      4.117096
  H      -1.321115      2.239401      2.056426
  H      -1.182141      3.712366      3.018116
  H      -3.543398      3.098730      2.727843
  H      -3.084674      2.977995      4.457207
  H      -3.995366     -1.088117      3.569127
  H      -4.739426     -0.997363      0.752325
  H      -5.323138     -2.158349      1.958162
  H      -4.567910     -4.241181     -0.024958
  H      -4.994148     -2.611587     -0.502214
  H      -3.768747     -3.767403     -2.327402
  H      -2.369905     -3.989961     -1.283941
  H      -1.845488     -2.040476     -2.545859
  H      -3.479074     -1.393813     -2.431111
  H      -3.054630     -0.314326     -0.424778
  H      -1.365350     -0.549249     -0.816036
  H      -1.315817     -2.664505      0.469486
  H      -1.820447     -1.319677      1.486140
  H      -9.295600      1.051916      8.947929
  H      -8.690764      0.265837     10.422309
  H     -10.435255      0.510416     10.197567
  H     -10.437620     -1.105838      8.269999
  H      -9.838917     -1.887987      9.740619
  H      -7.473248     -1.516198      8.980913
  H      -8.075687     -0.731874      7.501172
  H      -8.633233     -4.842489      6.597039
  H      -6.698748     -6.209123      5.893422
  H      -5.769398     -4.696630      5.868265
  H      -7.848975     -7.001697      3.759840
  H      -8.933973     -5.819074      4.446307
  H      -9.420182     -6.379430      1.982512
  H      -7.910177     -5.566616      1.577631
  H      -9.321528     -3.713792      1.404228
  H     -10.513754     -4.362927      2.528347
  H      -9.376912     -3.546868      4.445972
  H      -9.042531     -2.282848      3.276971
  H      -6.936188     -2.840606      4.373317
  H      -6.867169     -3.370351      2.700325
  H      -4.491783      3.800601      8.366478
  H      -2.776754      3.857637      7.909575
  H      -3.271831      3.027346      9.399596
  H      -4.531818      1.309075      8.008988
  H      -4.022666      2.135960      6.533282
  H      -2.141910      0.815669      8.576162
  H      -1.613993      1.671554      7.107674
  H      -2.968569     -1.910891      5.385554
  H      -0.269755     -2.925094      5.992347
  H      -1.090303     -3.200401      4.445215
  H      -3.160239     -3.706648      7.487067
  H      -2.690289     -5.379071      7.772873
  H      -1.169389     -2.841996      8.516758
  H      -1.623732     -4.219501      9.516260
  H       0.619249     -4.805407      9.235360
  H       0.798359     -3.816620      7.791234
  H      -0.600036     -6.545675      7.867788
  H       1.037633     -6.267638      7.274197
  H      -0.730672     -6.363458      5.454639
  H       0.285396     -4.939133      5.413685
  N      -4.567421     -2.862859      4.592080
  H      -5.092279     -2.705328      5.481034
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.140165974798
  N      -3.143086     -3.850724      1.971667
  C      -2.297254     -4.861069      1.317990
  C      -1.974754     -6.021919      2.226544
  N      -3.182791     -6.441190      2.953490
  C      -4.288064     -6.938327      2.114429
  C      -5.570301     -6.777078      2.893096
  N      -5.662321     -5.425856      3.464210
  Mo     -3.996642     -4.362116      3.689300
  N      -2.814639     -5.076091      5.123717
  C      -3.110186     -6.501260      5.378330
  C      -2.851780     -7.307476      4.112701
  H      -4.159297     -6.618863      5.686826
  H      -2.504273     -6.891176      6.205119
  H      -3.442972     -8.231722      4.090452
  H      -1.794331     -7.592915      4.046876
  H      -6.409281     -6.990165      2.217542
  H      -5.621393     -7.522405      3.704273
  H      -4.335253     -6.320209      1.209356
  H      -4.136831     -7.986011      1.808717
  H      -1.340877     -4.426472      0.999880
  H      -2.790281     -5.220204      0.402869
  H      -1.244875     -5.714352      2.986979
  H      -1.540230     -6.854879      1.650398
  C      -0.326526      1.811954      4.077284
  C      -1.299003      2.570117      3.175588
  C      -2.746750      2.485610      3.635063
  O      -3.211244      1.112387      3.720076
  C      -3.604774      0.545353      2.544935
  O      -3.723981      1.135386      1.481524
  N      -3.840930     -0.785139      2.739670
  C      -4.390775     -1.634006      1.707844
  C      -3.436951     -2.679093      1.056623
  C      -4.187264     -3.215633     -0.212224
  C      -3.315224     -3.257401     -1.468061
  C      -2.786171     -1.860915     -1.825640
  C      -2.335390     -1.063717     -0.577703
  C      -2.130085     -1.952097      0.653673
  C      -9.476329      0.232773      9.687311
  C      -9.589598     -1.133998      9.013171
  C      -8.313666     -1.484907      8.275943
  O      -8.496981     -2.794578      7.663300
  C      -7.443561     -3.270546      6.968170
  O      -6.368736     -2.677692      6.831688
  N      -7.721467     -4.499565      6.453981
  C      -6.756163     -5.173002      5.632403
  C      -6.974924     -5.044086      4.091127
  C      -8.129639     -5.984722      3.678822
  C      -8.702179     -5.642392      2.302875
  C      -9.421963     -4.277793      2.346359
  C      -8.864964     -3.389322      3.471867
  C      -7.362575     -3.595213      3.657334
  C      -3.614585      3.303099      8.226676
  C      -3.790145      1.992288      7.462657
  C      -2.515785      1.171124      7.462302
  O      -2.778710     -0.024126      6.691354
  C      -1.745196     -0.903476      6.579969
  O      -0.656272     -0.783881      7.122324
  N      -2.126748     -1.931601      5.770472
  C      -1.308610     -3.077479      5.489910
  C      -1.783739     -4.467597      6.012216
  C      -2.342850     -4.364134      7.446247
  C      -1.313801     -3.871196      8.476692
  C       0.099071     -4.452768      8.245708
  C       0.050153     -5.700822      7.366207
  C      -0.500989     -5.374678      5.974229
  H      -0.354402      2.197813      5.107720
  H       0.705535      1.904599      3.713289
  H      -0.573415      0.741044      4.119444
  H      -1.233720      2.202673      2.139344
  H      -1.033450      3.638942      3.142629
  H      -3.410788      3.049913      2.966818
  H      -2.855909      2.864675      4.660789
  H      -3.843349     -1.135842      3.676752
  H      -4.720717     -0.964071      0.906402
  H      -5.285588     -2.157676      2.084407
  H      -4.628251     -4.200334      0.005208
  H      -5.043865     -2.552836     -0.409194
  H      -3.896529     -3.669852     -2.305403
  H      -2.466424     -3.943132     -1.320582
  H      -1.955158     -1.965603     -2.537543
  H      -3.572849     -1.299383     -2.351115
  H      -3.067268     -0.281825     -0.334252
  H      -1.396422     -0.531700     -0.782195
  H      -1.332377     -2.674340      0.438756
  H      -1.784785     -1.356353      1.510800
  H      -9.290409      1.028242      8.950265
  H      -8.652071      0.251127     10.415723
  H     -10.401535      0.481887     10.222410
  H     -10.430602     -1.139975      8.301951
  H      -9.797975     -1.912784      9.763318
  H      -7.451059     -1.527568      8.957925
  H      -8.088089     -0.752279      7.486191
  H      -8.651983     -4.877997      6.601718
  H      -6.713105     -6.240240      5.902589
  H      -5.789306     -4.727374      5.892579
  H      -7.826104     -7.037134      3.756395
  H      -8.923912     -5.861715      4.431008
  H      -9.385821     -6.432646      1.965221
  H      -7.882709     -5.608176      1.565487
  H      -9.307266     -3.769492      1.377745
  H     -10.501013     -4.424117      2.495034
  H      -9.388710     -3.591028      4.418014
  H      -9.053726     -2.330210      3.247363
  H      -6.961058     -2.860797      4.363695
  H      -6.867928     -3.399318      2.692622
  H      -4.545428      3.885412      8.228549
  H      -2.830268      3.926871      7.772623
  H      -3.331006      3.121000      9.273783
  H      -4.598690      1.390030      7.907560
  H      -4.084569      2.193542      6.419997
  H      -2.214341      0.889158      8.482778
  H      -1.678865      1.722016      7.005359
  H      -3.031724     -1.875758      5.334958
  H      -0.336082     -2.866751      5.948759
  H      -1.138825     -3.169123      4.400253
  H      -3.222572     -3.703315      7.437052
  H      -2.707281     -5.360111      7.740194
  H      -1.260899     -2.775099      8.465607
  H      -1.681548     -4.156731      9.472295
  H       0.579123     -4.680942      9.206558
  H       0.737969     -3.698819      7.757513
  H      -0.578393     -6.468727      7.848410
  H       1.050577     -6.143429      7.257951
  H      -0.694034     -6.308799      5.432004
  H       0.269200     -4.852323      5.385938
  N      -4.573189     -2.920714      4.551738
  H      -5.090806     -2.653857      5.433392
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.142296350229
  N      -3.109127     -3.878403      1.953625
  C      -2.280773     -4.903554      1.299624
  C      -1.969418     -6.062176      2.213462
  N      -3.181731     -6.455806      2.954160
  C      -4.300764     -6.939806      2.124711
  C      -5.572300     -6.749055      2.912147
  N      -5.629736     -5.394547      3.490982
  Mo     -3.951611     -4.365420      3.675306
  N      -2.766361     -5.086698      5.092628
  C      -3.073201     -6.509373      5.368125
  C      -2.849482     -7.328416      4.108238
  H      -4.119150     -6.602796      5.696023
  H      -2.459283     -6.891948      6.193066
  H      -3.459432     -8.240997      4.097215
  H      -1.798490     -7.634042      4.024286
  H      -6.423830     -6.939340      2.245659
  H      -5.638040     -7.486829      3.730411
  H      -4.341573     -6.326199      1.216124
  H      -4.167903     -7.991764      1.824439
  H      -1.322366     -4.479948      0.970614
  H      -2.790058     -5.258878      0.390595
  H      -1.227724     -5.762077      2.964638
  H      -1.556764     -6.910017      1.641555
  C      -0.575649      1.958233      4.136677
  C      -1.470912      2.647454      3.108221
  C      -2.950601      2.551118      3.440420
  O      -3.387192      1.169548      3.558718
  C      -3.705955      0.545668      2.394858
  O      -3.814986      1.084332      1.304509
  N      -3.897826     -0.789869      2.635603
  C      -4.402555     -1.690828      1.628080
  C      -3.416039     -2.726455      1.015296
  C      -4.145139     -3.315159     -0.241923
  C      -3.262277     -3.375451     -1.489537
  C      -2.758028     -1.980514     -1.885030
  C      -2.332807     -1.139328     -0.658185
  C      -2.119359     -1.988993      0.600066
  C      -9.535017      0.413581      9.581189
  C      -9.633697     -0.964890      8.928755
  C      -8.346676     -1.320171      8.214205
  O      -8.515058     -2.643034      7.620571
  C      -7.458707     -3.122272      6.944193
  O      -6.388074     -2.517808      6.807265
  N      -7.716910     -4.367529      6.452931
  C      -6.739070     -5.065166      5.658316
  C      -6.946340     -4.986317      4.110755
  C      -8.097778     -5.942316      3.726395
  C      -8.672965     -5.649926      2.339980
  C      -9.396906     -4.287504      2.336464
  C      -8.841249     -3.360143      3.429830
  C      -7.337289     -3.554767      3.622700
  C      -3.563343      3.095918      8.663374
  C      -3.755398      1.821951      7.843169
  C      -2.455730      1.055862      7.689894
  O      -2.736375     -0.109857      6.877096
  C      -1.690111     -0.948662      6.660134
  O      -0.578709     -0.839383      7.155138
  N      -2.093151     -1.953328      5.824071
  C      -1.275008     -3.079201      5.478104
  C      -1.730221     -4.478837      5.981315
  C      -2.278521     -4.396593      7.418709
  C      -1.242423     -3.912013      8.447812
  C       0.170775     -4.484432      8.198380
  C       0.121261     -5.720456      7.302260
  C      -0.442427     -5.379038      5.918089
  H      -0.713828      2.391765      5.139596
  H       0.485090      2.059437      3.870328
  H      -0.803326      0.884733      4.208198
  H      -1.301305      2.231225      2.102729
  H      -1.225096      3.719914      3.045243
  H      -3.569021      3.061834      2.690354
  H      -3.156202      2.976639      4.431905
  H      -3.902323     -1.088694      3.592881
  H      -4.738311     -1.056099      0.800224
  H      -5.289226     -2.222372      2.007480
  H      -4.566129     -4.302672      0.001094
  H      -5.014640     -2.676189     -0.462957
  H      -3.829582     -3.824635     -2.317964
  H      -2.401553     -4.039633     -1.315631
  H      -1.919303     -2.090029     -2.587549
  H      -3.551388     -1.449737     -2.432339
  H      -3.080336     -0.364524     -0.443732
  H      -1.401210     -0.596429     -0.870508
  H      -1.307665     -2.701636      0.406960
  H      -1.788839     -1.364298      1.441899
  H      -9.343754      1.197815      8.833597
  H      -8.720810      0.448125     10.320254
  H     -10.468680      0.666343     10.099889
  H     -10.465372     -0.986709      8.207049
  H      -9.847567     -1.732136      9.689120
  H      -7.492464     -1.349578      8.906983
  H      -8.114515     -0.601169      7.413863
  H      -8.644419     -4.750105      6.606688
  H      -6.703600     -6.124642      5.958104
  H      -5.771554     -4.617735      5.914177
  H      -7.793235     -6.990908      3.841983
  H      -8.891974     -5.793750      4.475197
  H      -9.354987     -6.454300      2.032630
  H      -7.856679     -5.639618      1.598809
  H      -9.285015     -3.812868      1.350455
  H     -10.475646     -4.431603      2.492080
  H      -9.363886     -3.529834      4.383239
  H      -9.032115     -2.309388      3.168897
  H      -6.942844     -2.793562      4.302559
  H      -6.842877     -3.392235      2.651959
  H      -4.511760      3.637703      8.775971
  H      -2.844688      3.775387      8.181297
  H      -3.184366      2.870086      9.671068
  H      -4.500011      1.163396      8.319435
  H      -4.145973      2.066321      6.842829
  H      -2.059900      0.731719      8.664531
  H      -1.679406      1.661396      7.194939
  H      -3.020525     -1.889287      5.437232
  H      -0.293019     -2.873637      5.920107
  H      -1.130826     -3.140280      4.383184
  H      -3.161360     -3.739646      7.424235
  H      -2.635700     -5.398042      7.702240
  H      -1.194343     -2.815611      8.451405
  H      -1.601936     -4.212525      9.442581
  H       0.658747     -4.724114      9.152827
  H       0.803162     -3.720970      7.716697
  H      -0.498765     -6.499003      7.778319
  H       1.123799     -6.155715      7.179354
  H      -0.631554     -6.306838      5.364730
  H       0.319137     -4.842880      5.330718
  N      -4.500200     -2.934296      4.526303
  H      -4.994255     -2.570552      5.385074
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.144769871985
  N      -3.128382     -3.853767      1.956062
  C      -2.287313     -4.855791      1.279820
  C      -1.957815     -6.024429      2.178923
  N      -3.161294     -6.444785      2.924783
  C      -4.273175     -6.939995      2.096368
  C      -5.548806     -6.778665      2.889497
  N      -5.620868     -5.430685      3.491397
  Mo     -3.960521     -4.378784      3.671724
  N      -2.759802     -5.096775      5.077427
  C      -3.038974     -6.524685      5.342016
  C      -2.813422     -7.326680      4.065403
  H      -4.082687     -6.636301      5.678743
  H      -2.409154     -6.902427      6.160611
  H      -3.417981     -8.244529      4.043926
  H      -1.759415     -7.623409      3.967933
  H      -6.398867     -6.967056      2.219715
  H      -5.605037     -7.532700      3.698513
  H      -4.325393     -6.318441      1.192740
  H      -4.121176     -7.988595      1.785666
  H      -1.333990     -4.410428      0.953101
  H      -2.795740     -5.205811      0.365403
  H      -1.217152     -5.722858      2.930031
  H      -1.535990     -6.862900      1.593850
  C      -0.435414      1.907659      4.134640
  C      -1.371281      2.619488      3.159354
  C      -2.835409      2.526112      3.554664
  O      -3.272696      1.144061      3.661024
  C      -3.648196      0.555314      2.496063
  O      -3.799297      1.129565      1.425856
  N      -3.834343     -0.787084      2.706964
  C      -4.386822     -1.653545      1.701011
  C      -3.435636     -2.685350      1.042596
  C      -4.203223     -3.230624     -0.211055
  C      -3.348094     -3.285785     -1.478206
  C      -2.819085     -1.895993     -1.858906
  C      -2.351125     -1.088964     -0.625344
  C      -2.134803     -1.969219      0.612720
  C      -9.542034      0.456982      9.491511
  C      -9.624247     -0.941073      8.879006
  C      -8.340119     -1.292664      8.157767
  O      -8.492255     -2.633530      7.604580
  C      -7.434778     -3.110530      6.926687
  O      -6.381630     -2.483603      6.759449
  N      -7.679172     -4.369884      6.460235
  C      -6.709261     -5.085761      5.660242
  C      -6.943353     -5.039724      4.118438
  C      -8.092065     -6.015403      3.771093
  C      -8.709531     -5.747023      2.397829
  C      -9.450769     -4.393800      2.397287
  C      -8.876409     -3.446859      3.463651
  C      -7.363944     -3.622374      3.621330
  C      -3.590994      3.130020      8.549878
  C      -3.785354      1.844000      7.748887
  C      -2.487865      1.071218      7.613280
  O      -2.766426     -0.108649      6.819741
  C      -1.716958     -0.948986      6.623526
  O      -0.602187     -0.816073      7.111314
  N      -2.110170     -1.968705      5.799624
  C      -1.279786     -3.090656      5.469240
  C      -1.739118     -4.483956      5.980736
  C      -2.307626     -4.389853      7.408349
  C      -1.288179     -3.907151      8.457986
  C       0.125842     -4.488669      8.237555
  C       0.085810     -5.727109      7.344523
  C      -0.453776     -5.389125      5.948209
  H      -0.527895      2.324479      5.149409
  H       0.613623      2.008817      3.824046
  H      -0.665462      0.834680      4.197106
  H      -1.248542      2.220550      2.140069
  H      -1.121546      3.692363      3.104488
  H      -3.484094      3.052569      2.841713
  H      -2.996587      2.931648      4.563103
  H      -3.790978     -1.112375      3.672455
  H      -4.740781     -0.997049      0.896103
  H      -5.265872     -2.178950      2.100493
  H      -4.638706     -4.213800      0.022180
  H      -5.064599     -2.569205     -0.402592
  H      -3.942544     -3.706709     -2.303910
  H      -2.500028     -3.972705     -1.333218
  H      -1.996052     -2.011494     -2.580268
  H      -3.610814     -1.336412     -2.380823
  H      -3.076140     -0.301235     -0.381804
  H      -1.410038     -0.563683     -0.846405
  H      -1.344053     -2.698060      0.388768
  H      -1.773133     -1.368590      1.459282
  H      -9.374287      1.223072      8.719869
  H      -8.719516      0.526532     10.218917
  H     -10.474050      0.707900     10.015231
  H     -10.464511     -0.997562      8.169214
  H      -9.814446     -1.690269      9.663449
  H      -7.475821     -1.290253      8.838442
  H      -8.130919     -0.594664      7.333127
  H      -8.597627     -4.760155      6.642451
  H      -6.673761     -6.140262      5.977909
  H      -5.734352     -4.638111      5.887591
  H      -7.772945     -7.058431      3.893800
  H      -8.871865     -5.866782      4.537230
  H      -9.390470     -6.564538      2.119711
  H      -7.916675     -5.735142      1.632905
  H      -9.371773     -3.929758      1.402424
  H     -10.524148     -4.549269      2.584328
  H      -9.372486     -3.610976      4.432780
  H      -9.086799     -2.400711      3.195034
  H      -6.964022     -2.848508      4.284141
  H      -6.893881     -3.467296      2.638617
  H      -4.537923      3.677642      8.650000
  H      -2.867434      3.798870      8.059895
  H      -3.217009      2.918530      9.562834
  H      -4.534472      1.196778      8.233295
  H      -4.171066      2.074458      6.743351
  H      -2.096306      0.761426      8.594483
  H      -1.708028      1.664483      7.109720
  H      -3.046687     -1.914851      5.408660
  H      -0.302748     -2.875446      5.919500
  H      -1.123123     -3.161794      4.377411
  H      -3.186706     -3.728480      7.394578
  H      -2.674927     -5.387743      7.690556
  H      -1.233093     -2.811246      8.459778
  H      -1.667750     -4.202237      9.448395
  H       0.594145     -4.728718      9.203157
  H       0.772192     -3.730345      7.766019
  H      -0.547296     -6.500432      7.812349
  H       1.089308     -6.168908      7.242564
  H      -0.639879     -6.319568      5.397074
  H       0.321939     -4.860432      5.370811
  N      -4.549811     -2.985196      4.537076
  H      -5.053492     -2.593963      5.361462
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.146371854713
  N      -3.120932     -3.853559      1.971632
  C      -2.282598     -4.853290      1.284884
  C      -1.952480     -6.031633      2.173872
  N      -3.153247     -6.457095      2.920354
  C      -4.264385     -6.946209      2.088373
  C      -5.542721     -6.793325      2.881038
  N      -5.607919     -5.455431      3.506180
  Mo     -3.948827     -4.398969      3.687091
  N      -2.742185     -5.127082      5.085841
  C      -3.024299     -6.554451      5.341979
  C      -2.806991     -7.347538      4.054648
  H      -4.067366     -6.667779      5.681564
  H      -2.391853     -6.940106      6.153953
  H      -3.420090     -8.259324      4.027231
  H      -1.755939     -7.653037      3.951808
  H      -6.391986     -6.964423      2.205809
  H      -5.603408     -7.562552      3.674407
  H      -4.316362     -6.317790      1.189281
  H      -4.111709     -7.992370      1.769433
  H      -1.329517     -4.408941      0.959096
  H      -2.793523     -5.196673      0.369627
  H      -1.209619     -5.737210      2.926050
  H      -1.534064     -6.865890      1.580688
  C      -0.439685      1.932666      4.083919
  C      -1.443708      2.642447      3.177477
  C      -2.885078      2.499427      3.639070
  O      -3.282065      1.103727      3.724203
  C      -3.688132      0.534212      2.557653
  O      -3.881490      1.132176      1.505868
  N      -3.841393     -0.814060      2.743134
  C      -4.403585     -1.673687      1.737692
  C      -3.444991     -2.684550      1.062925
  C      -4.209277     -3.224456     -0.196052
  C      -3.361114     -3.242038     -1.468955
  C      -2.861839     -1.835410     -1.828860
  C      -2.402147     -1.040422     -0.583742
  C      -2.161061     -1.938907      0.636155
  C      -9.484149      0.499926      9.436399
  C      -9.578772     -0.905171      8.841535
  C      -8.302419     -1.272681      8.114367
  O      -8.466853     -2.618026      7.578646
  C      -7.413875     -3.111298      6.899039
  O      -6.353726     -2.499938      6.723536
  N      -7.675238     -4.369555      6.445294
  C      -6.716003     -5.108736      5.657002
  C      -6.934587     -5.058697      4.114247
  C      -8.086901     -6.025049      3.753133
  C      -8.700190     -5.742329      2.380455
  C      -9.428924     -4.381718      2.384067
  C      -8.845839     -3.442908      3.453109
  C      -7.335800     -3.637472      3.615372
  C      -3.566662      3.175597      8.452780
  C      -3.770011      1.871387      7.683716
  C      -2.480590      1.082481      7.577856
  O      -2.767026     -0.114552      6.813623
  C      -1.720530     -0.963118      6.632482
  O      -0.600214     -0.815040      7.105770
  N      -2.118552     -1.996218      5.830990
  C      -1.284069     -3.115782      5.499592
  C      -1.735724     -4.514774      6.005349
  C      -2.316476     -4.435736      7.429213
  C      -1.311816     -3.954414      8.493501
  C       0.109526     -4.521374      8.281197
  C       0.090155     -5.751505      7.376261
  C      -0.440584     -5.404984      5.978903
  H      -0.490289      2.320763      5.112365
  H       0.588718      2.072284      3.723259
  H      -0.636431      0.852275      4.128450
  H      -1.361692      2.273216      2.142922
  H      -1.224626      3.722746      3.138576
  H      -3.578697      3.025410      2.969726
  H      -3.011854      2.873389      4.665271
  H      -3.760111     -1.154756      3.696496
  H      -4.777475     -1.013142      0.945019
  H      -5.269901     -2.216085      2.145103
  H      -4.623056     -4.220065      0.024604
  H      -5.084131     -2.577569     -0.373894
  H      -3.951614     -3.660655     -2.298610
  H      -2.499099     -3.914482     -1.339540
  H      -2.041264     -1.921731     -2.556971
  H      -3.667800     -1.283012     -2.336427
  H      -3.142301     -0.272309     -0.320754
  H      -1.473464     -0.492507     -0.801434
  H      -1.359470     -2.648748      0.393804
  H      -1.804784     -1.345398      1.490418
  H      -9.318040      1.255407      8.654034
  H      -8.655679      0.573655     10.156561
  H     -10.410617      0.762796      9.964140
  H     -10.424986     -0.965317      8.139173
  H      -9.766723     -1.643551      9.636675
  H      -7.432284     -1.267909      8.787610
  H      -8.096233     -0.586922      7.279247
  H      -8.598380     -4.746486      6.633907
  H      -6.711175     -6.162737      5.977883
  H      -5.733607     -4.685393      5.893332
  H      -7.774970     -7.071373      3.869812
  H      -8.869627     -5.877298      4.516203
  H      -9.387941     -6.552348      2.097267
  H      -7.907751     -5.732708      1.615377
  H      -9.344388     -3.915592      1.390679
  H     -10.503969     -4.527217      2.569193
  H      -9.346297     -3.603275      4.420219
  H      -9.043258     -2.393928      3.186144
  H      -6.928780     -2.869647      4.282306
  H      -6.858852     -3.487113      2.634879
  H      -4.507974      3.736225      8.531740
  H      -2.832060      3.823443      7.951169
  H      -3.202467      2.986154      9.473618
  H      -4.529147      1.245488      8.179535
  H      -4.145690      2.080434      6.669082
  H      -2.096531      0.794342      8.568450
  H      -1.693745      1.654828      7.062702
  H      -3.060686     -1.955101      5.456203
  H      -0.306362     -2.894687      5.945344
  H      -1.131026     -3.184224      4.406986
  H      -3.200299     -3.781108      7.413257
  H      -2.678362     -5.438844      7.700371
  H      -1.266342     -2.858056      8.506198
  H      -1.697673     -4.261648      9.477530
  H       0.570515     -4.766326      9.249059
  H       0.753431     -3.752716      7.822957
  H      -0.539684     -6.535607      7.830685
  H       1.098862     -6.182142      7.280203
  H      -0.611974     -6.331173      5.415707
  H       0.335947     -4.862269      5.415627
  N      -4.560846     -3.021200      4.561187
  H      -5.075043     -2.604563      5.363931
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.147699232391
  N      -3.144245     -3.848333      1.953680
  C      -2.311571     -4.846948      1.256747
  C      -1.968410     -6.027974      2.139512
  N      -3.154988     -6.457369      2.904638
  C      -4.274796     -6.955513      2.090294
  C      -5.544296     -6.809862      2.900448
  N      -5.604376     -5.475791      3.532081
  Mo     -3.947775     -4.404356      3.683093
  N      -2.714738     -5.124310      5.067455
  C      -2.986194     -6.551464      5.328672
  C      -2.788998     -7.343583      4.036014
  H      -4.021954     -6.674767      5.686239
  H      -2.336322     -6.935781      6.125733
  H      -3.404488     -8.253265      4.019866
  H      -1.740629     -7.651439      3.917705
  H      -6.401084     -6.977620      2.234767
  H      -5.592201     -7.584913      3.686765
  H      -4.344710     -6.331087      1.189881
  H      -4.120573     -8.001432      1.772939
  H      -1.362700     -4.402433      0.922298
  H      -2.830279     -5.190280      0.346997
  H      -1.215670     -5.733114      2.882243
  H      -1.557347     -6.859561      1.539606
  C      -0.330995      1.813850      4.152067
  C      -1.328005      2.571478      3.277049
  C      -2.768568      2.445569      3.746512
  O      -3.192658      1.056247      3.794584
  C      -3.631626      0.527127      2.618223
  O      -3.838825      1.161804      1.590283
  N      -3.799997     -0.820739      2.767748
  C      -4.397760     -1.650019      1.755782
  C      -3.467976     -2.672120      1.055814
  C      -4.257458     -3.188381     -0.198333
  C      -3.427084     -3.206111     -1.482417
  C      -2.913824     -1.802316     -1.835146
  C      -2.424601     -1.027076     -0.588076
  C      -2.178685     -1.944441      0.616014
  C      -9.514976      0.590474      9.333645
  C      -9.598240     -0.831154      8.777174
  C      -8.327928     -1.200385      8.040235
  O      -8.481348     -2.561092      7.542185
  C      -7.427360     -3.055214      6.858473
  O      -6.378726     -2.433637      6.657179
  N      -7.674620     -4.327220      6.444069
  C      -6.712742     -5.080259      5.675608
  C      -6.934104     -5.079597      4.130323
  C      -8.069083     -6.078157      3.804598
  C      -8.706065     -5.845232      2.433162
  C      -9.460366     -4.498800      2.406657
  C      -8.878241     -3.516241      3.436327
  C      -7.363810     -3.683610      3.585215
  C      -3.629559      3.154367      8.503997
  C      -3.827666      1.851320      7.731144
  C      -2.528940      1.081973      7.600969
  O      -2.809899     -0.114966      6.834676
  C      -1.750203     -0.941175      6.620123
  O      -0.623277     -0.773658      7.071723
  N      -2.150338     -1.984274      5.837063
  C      -1.301032     -3.086058      5.480005
  C      -1.716999     -4.497568      5.984316
  C      -2.287579     -4.434372      7.412656
  C      -1.284562     -3.932891      8.467625
  C       0.146780     -4.469850      8.241474
  C       0.145827     -5.699113      7.334900
  C      -0.403968     -5.358784      5.944381
  H      -0.362686      2.171731      5.192337
  H       0.696487      1.942856      3.785170
  H      -0.550444      0.736716      4.165929
  H      -1.264088      2.229879      2.231810
  H      -1.085056      3.647136      3.266049
  H      -3.455327      3.003652      3.096584
  H      -2.881216      2.792158      4.783934
  H      -3.696526     -1.185793      3.702637
  H      -4.770627     -0.969054      0.980813
  H      -5.268997     -2.182359      2.168610
  H      -4.680992     -4.180808      0.019006
  H      -5.124906     -2.528482     -0.359498
  H      -4.033525     -3.608367     -2.308116
  H      -2.573233     -3.891905     -1.369160
  H      -2.105441     -1.891515     -2.575918
  H      -3.719400     -1.234117     -2.325115
  H      -3.150886     -0.252781     -0.303657
  H      -1.492312     -0.489870     -0.813808
  H      -1.394932     -2.666291      0.351890
  H      -1.797642     -1.366800      1.470452
  H      -9.371031      1.326959      8.529089
  H      -8.677067      0.694632     10.038911
  H     -10.436939      0.854796      9.868162
  H     -10.453920     -0.921285      8.089702
  H      -9.763522     -1.550669      9.594236
  H      -7.447924     -1.165826      8.699800
  H      -8.143688     -0.533753      7.184587
  H      -8.588008     -4.714418      6.659995
  H      -6.705335     -6.123310      6.029442
  H      -5.732728     -4.646917      5.899302
  H      -7.734063     -7.114809      3.944731
  H      -8.846967     -5.927192      4.571339
  H      -9.381716     -6.675707      2.183632
  H      -7.926097     -5.841972      1.655103
  H      -9.398797     -4.062923      1.398215
  H     -10.529399     -4.657571      2.611997
  H      -9.363531     -3.652349      4.414283
  H      -9.095156     -2.480089      3.137977
  H      -6.959999     -2.886915      4.219194
  H      -6.901338     -3.561368      2.593622
  H      -4.576571      3.702317      8.600340
  H      -2.911100      3.814329      7.994978
  H      -3.247521      2.964315      9.518054
  H      -4.570939      1.213574      8.235880
  H      -4.221505      2.060904      6.723247
  H      -2.123198      0.794682      8.582970
  H      -1.760661      1.669745      7.075327
  H      -3.104139     -1.971414      5.502395
  H      -0.319106     -2.845815      5.904981
  H      -1.171357     -3.144468      4.383223
  H      -3.184937     -3.798109      7.406312
  H      -2.625395     -5.445677      7.685323
  H      -1.262843     -2.835194      8.480334
  H      -1.654203     -4.248064      9.454640
  H       0.621394     -4.705802      9.204533
  H       0.769845     -3.687353      7.777747
  H      -0.463343     -6.497516      7.792819
  H       1.162199     -6.107399      7.229650
  H      -0.561679     -6.284920      5.376107
  H       0.357117     -4.797156      5.379389
  N      -4.580128     -3.035535      4.558517
  H      -5.101018     -2.580558      5.339614
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.148807428569
  N      -3.143402     -3.860277      1.941622
  C      -2.319204     -4.863472      1.241411
  C      -1.968856     -6.044060      2.123299
  N      -3.146344     -6.470448      2.903077
  C      -4.273182     -6.973554      2.101980
  C      -5.536290     -6.825809      2.922933
  N      -5.589136     -5.493553      3.557892
  Mo     -3.929870     -4.417827      3.682709
  N      -2.681324     -5.132157      5.059412
  C      -2.947316     -6.557878      5.327378
  C      -2.768402     -7.352151      4.034123
  H      -3.976543     -6.687048      5.701002
  H      -2.282222     -6.942167      6.111609
  H      -3.388351     -8.258588      4.029689
  H      -1.723055     -7.665111      3.904961
  H      -6.396837     -6.988716      2.262449
  H      -5.579821     -7.604143      3.705057
  H      -4.352976     -6.354403      1.199034
  H      -4.120978     -8.020829      1.789202
  H      -1.372024     -4.423945      0.897409
  H      -2.847039     -5.208479      0.337714
  H      -1.207368     -5.748869      2.857239
  H      -1.566114     -6.876491      1.520108
  C      -0.347897      1.808458      4.193013
  C      -1.347497      2.564867      3.319970
  C      -2.788600      2.419038      3.780807
  O      -3.195919      1.024812      3.814079
  C      -3.640191      0.503759      2.634646
  O      -3.869682      1.150124      1.619223
  N      -3.791681     -0.845487      2.770064
  C      -4.401290     -1.669818      1.759053
  C      -3.476908     -2.688991      1.045782
  C      -4.278387     -3.205943     -0.199602
  C      -3.462909     -3.215143     -1.493113
  C      -2.961508     -1.806790     -1.846460
  C      -2.458186     -1.034718     -0.602444
  C      -2.192926     -1.959049      0.591758
  C      -9.520919      0.690502      9.239005
  C      -9.608750     -0.739783      8.705833
  C      -8.337981     -1.126981      7.978966
  O      -8.495596     -2.495179      7.502250
  C      -7.436509     -3.002652      6.833280
  O      -6.386834     -2.383246      6.632536
  N      -7.686630     -4.276895      6.431197
  C      -6.723993     -5.054038      5.687128
  C      -6.923288     -5.079915      4.135944
  C      -8.063385     -6.077485      3.821715
  C      -8.704953     -5.861571      2.449166
  C      -9.448979     -4.510324      2.401923
  C      -8.851992     -3.512101      3.407950
  C      -7.339375     -3.693324      3.556413
  C      -3.654354      3.106981      8.606538
  C      -3.850558      1.805787      7.829665
  C      -2.545224      1.052108      7.674382
  O      -2.827333     -0.144939      6.909546
  C      -1.760145     -0.951494      6.656237
  O      -0.621688     -0.761920      7.067656
  N      -2.166101     -1.994743      5.878945
  C      -1.304864     -3.073393      5.478401
  C      -1.688874     -4.497397      5.972165
  C      -2.245973     -4.451227      7.405842
  C      -1.237982     -3.938937      8.449642
  C       0.197682     -4.457064      8.205425
  C       0.201873     -5.683417      7.294371
  C      -0.366079     -5.341107      5.912373
  H      -0.388529      2.154199      5.237409
  H       0.680080      1.951892      3.832938
  H      -0.556774      0.729161      4.194360
  H      -1.276096      2.232662      2.272070
  H      -1.114681      3.642681      3.319161
  H      -3.477787      2.975341      3.131835
  H      -2.910703      2.754251      4.820481
  H      -3.659404     -1.221875      3.696974
  H      -4.784676     -0.985019      0.993331
  H      -5.267240     -2.206091      2.179224
  H      -4.692252     -4.202052      0.020182
  H      -5.151181     -2.550677     -0.348531
  H      -4.076375     -3.617313     -2.313259
  H      -2.604663     -3.897454     -1.391226
  H      -2.162936     -1.888152     -2.598456
  H      -3.776486     -1.240810     -2.322957
  H      -3.184101     -0.265708     -0.303040
  H      -1.531726     -0.492693     -0.838590
  H      -1.414230     -2.679864      0.311166
  H      -1.798824     -1.386222      1.443304
  H      -9.371173      1.412611      8.422549
  H      -8.684571      0.802766      9.944897
  H     -10.443105      0.968014      9.766138
  H     -10.462778     -0.837381      8.017376
  H      -9.779388     -1.444911      9.534230
  H      -7.460227     -1.084771      8.641235
  H      -8.147655     -0.474150      7.113677
  H      -8.601025     -4.658500      6.653064
  H      -6.743708     -6.090578      6.058633
  H      -5.739264     -4.637744      5.920545
  H      -7.734052     -7.113810      3.975762
  H      -8.840322     -5.912563      4.586433
  H      -9.387778     -6.691103      2.217553
  H      -7.930943     -5.876104      1.665360
  H      -9.390129     -4.095400      1.384621
  H     -10.517793     -4.656239      2.616433
  H      -9.335534     -3.621891      4.389961
  H      -9.058384     -2.480504      3.087966
  H      -6.923928     -2.886313      4.169249
  H      -6.876993     -3.600434      2.560989
  H      -4.605309      3.644494      8.720473
  H      -2.950680      3.777209      8.090403
  H      -3.254866      2.915404      9.613507
  H      -4.579596      1.157752      8.342523
  H      -4.262107      2.016535      6.829240
  H      -2.117836      0.766399      8.647629
  H      -1.793920      1.651513      7.136498
  H      -3.134713     -2.008675      5.592971
  H      -0.317894     -2.819987      5.882486
  H      -1.202800     -3.112532      4.377347
  H      -3.152641     -3.827870      7.413179
  H      -2.565458     -5.468813      7.677408
  H      -1.231203     -2.840727      8.464187
  H      -1.591472     -4.260531      9.440182
  H       0.685859     -4.689808      9.162189
  H       0.805299     -3.665548      7.736694
  H      -0.392891     -6.490973      7.755080
  H       1.221741     -6.078586      7.176829
  H      -0.520790     -6.263936      5.336821
  H       0.382957     -4.766414      5.345113
  N      -4.578853     -3.049512      4.546221
  H      -5.109941     -2.545349      5.294708
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.149808437021
  N      -3.156104     -3.860775      1.951457
  C      -2.344953     -4.860949      1.233340
  C      -1.978918     -6.047041      2.101477
  N      -3.142664     -6.481756      2.897200
  C      -4.276586     -6.989724      2.109619
  C      -5.529045     -6.849994      2.947188
  N      -5.579920     -5.521260      3.587471
  Mo     -3.922273     -4.438187      3.696999
  N      -2.652462     -5.152320      5.054113
  C      -2.904085     -6.580792      5.318617
  C      -2.743873     -7.366941      4.018983
  H      -3.924219     -6.721835      5.712054
  H      -2.218961     -6.967334      6.085248
  H      -3.361334     -8.275268      4.021457
  H      -1.699838     -7.676410      3.871866
  H      -6.395536     -7.012142      2.294614
  H      -5.561997     -7.633114      3.725519
  H      -4.371856     -6.369900      1.208733
  H      -4.122343     -8.035846      1.793982
  H      -1.401961     -4.421354      0.877772
  H      -2.887906     -5.198987      0.335149
  H      -1.205653     -5.755186      2.824251
  H      -1.584399     -6.873945      1.485102
  C      -0.281158      1.784046      4.256807
  C      -1.278224      2.550382      3.389582
  C      -2.718506      2.402023      3.850923
  O      -3.126179      1.008409      3.873504
  C      -3.595669      0.502138      2.697123
  O      -3.848371      1.160784      1.696050
  N      -3.745799     -0.848059      2.820435
  C      -4.390835     -1.657292      1.817682
  C      -3.496162     -2.680398      1.074223
  C      -4.331987     -3.179304     -0.154329
  C      -3.549358     -3.177231     -1.468171
  C      -3.049057     -1.767247     -1.817133
  C      -2.506148     -1.014322     -0.577851
  C      -2.215814     -1.957565      0.595579
  C      -9.534065      0.814414      9.099043
  C      -9.622051     -0.629503      8.604378
  C      -8.356849     -1.031344      7.875733
  O      -8.513514     -2.412468      7.435923
  C      -7.456257     -2.931493      6.773134
  O      -6.413576     -2.307632      6.548954
  N      -7.697313     -4.220027      6.412546
  C      -6.728136     -5.019244      5.699375
  C      -6.918443     -5.097948      4.147894
  C      -8.051850     -6.113490      3.864002
  C      -8.701177     -5.943976      2.488491
  C      -9.454015     -4.599929      2.402354
  C      -8.856206     -3.565083      3.370338
  C      -7.342603     -3.735329      3.518683
  C      -3.722015      3.073662      8.634384
  C      -3.912267      1.759971      7.877205
  C      -2.596208      1.030247      7.695089
  O      -2.875268     -0.182149      6.954629
  C      -1.796943     -0.961767      6.666220
  O      -0.649203     -0.736364      7.029024
  N      -2.202401     -2.019228      5.907590
  C      -1.322888     -3.070326      5.472099
  C      -1.660825     -4.508507      5.958166
  C      -2.193264     -4.490959      7.402292
  C      -1.176294     -3.966474      8.431133
  C       0.264969     -4.452609      8.155975
  C       0.276898     -5.670103      7.232766
  C      -0.321877     -5.324020      5.864884
  H      -0.322460      2.118772      5.305068
  H       0.747526      1.928901      3.899108
  H      -0.492453      0.705516      4.248073
  H      -1.208493      2.226319      2.338803
  H      -1.043107      3.627615      3.397330
  H      -3.408344      2.965253      3.208470
  H      -2.837694      2.728192      4.893605
  H      -3.574878     -1.241044      3.737553
  H      -4.784844     -0.960835      1.068210
  H      -5.251891     -2.187160      2.254204
  H      -4.744203     -4.176314      0.064830
  H      -5.204909     -2.517517     -0.272072
  H      -4.185765     -3.565652     -2.277388
  H      -2.693138     -3.866039     -1.396238
  H      -2.271913     -1.843340     -2.591915
  H      -3.873349     -1.190474     -2.263747
  H      -3.218156     -0.244719     -0.248694
  H      -1.582692     -0.475532     -0.832628
  H      -1.453908     -2.682443      0.282499
  H      -1.791649     -1.401296      1.443547
  H      -9.394691      1.515201      8.262397
  H      -8.691187      0.948017      9.793439
  H     -10.452036      1.102750      9.627695
  H     -10.482387     -0.747899      7.927105
  H      -9.782022     -1.313379      9.452533
  H      -7.473683     -0.967982      8.529038
  H      -8.176257     -0.399287      6.992909
  H      -8.605002     -4.603650      6.656363
  H      -6.751671     -6.043135      6.104449
  H      -5.743337     -4.597475      5.925310
  H      -7.713474     -7.142264      4.045904
  H      -8.828307     -5.933883      4.626130
  H      -9.379730     -6.784864      2.286896
  H      -7.932059     -5.977617      1.700504
  H      -9.404946     -4.219205      1.371178
  H     -10.520457     -4.745012      2.629212
  H      -9.335585     -3.642286      4.357599
  H      -9.067730     -2.546016      3.015210
  H      -6.926631     -2.904600      4.098160
  H      -6.883659     -3.678460      2.518517
  H      -4.680087      3.594002      8.766990
  H      -3.045078      3.751446      8.092969
  H      -3.293149      2.901311      9.632749
  H      -4.615471      1.104014      8.415811
  H      -4.353499      1.951056      6.885802
  H      -2.135781      0.766892      8.659717
  H      -1.872578      1.637871      7.128183
  H      -3.184257     -2.069925      5.669456
  H      -0.332401     -2.794752      5.852346
  H      -1.250074     -3.095119      4.368122
  H      -3.113801     -3.889083      7.434101
  H      -2.484123     -5.518247      7.668806
  H      -1.192128     -2.868834      8.454942
  H      -1.504102     -4.303307      9.425622
  H       0.774998     -4.684136      9.101572
  H       0.847733     -3.644735      7.683852
  H      -0.293562     -6.493514      7.695817
  H       1.302237     -6.043770      7.093260
  H      -0.469660     -6.242001      5.280075
  H       0.405483     -4.727533      5.291766
  N      -4.585458     -3.079318      4.563857
  H      -5.123766     -2.554415      5.293397
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.150736552085
  N      -3.176077     -3.867833      1.960594
  C      -2.377477     -4.866785      1.229041
  C      -1.995740     -6.053957      2.088855
  N      -3.146373     -6.495422      2.900826
  C      -4.284156     -7.015096      2.126343
  C      -5.527664     -6.880413      2.976325
  N      -5.581711     -5.550737      3.612731
  Mo     -3.927262     -4.457959      3.708105
  N      -2.637293     -5.160498      5.050379
  C      -2.868980     -6.590993      5.319802
  C      -2.726125     -7.377075      4.018412
  H      -3.878051     -6.743237      5.736985
  H      -2.161042     -6.972654      6.069667
  H      -3.337577     -8.289793      4.032614
  H      -1.682535     -7.680418      3.854566
  H      -6.398296     -7.050311      2.331052
  H      -5.550154     -7.662395      3.757553
  H      -4.393324     -6.399639      1.223910
  H      -4.124369     -8.061672      1.814016
  H      -1.438129     -4.427550      0.861220
  H      -2.934531     -5.200580      0.336503
  H      -1.211889     -5.760708      2.799218
  H      -1.607174     -6.877628      1.463160
  C      -0.194522      1.749382      4.336074
  C      -1.194857      2.526769      3.482545
  C      -2.632746      2.365865      3.946967
  O      -3.036604      0.971784      3.948407
  C      -3.532940      0.489903      2.773055
  O      -3.804079      1.167557      1.790316
  N      -3.688341     -0.862437      2.874832
  C      -4.370194     -1.643862      1.872586
  C      -3.514741     -2.677550      1.100790
  C      -4.387214     -3.156086     -0.109152
  C      -3.636076     -3.155753     -1.441473
  C      -3.121727     -1.751585     -1.792610
  C      -2.534213     -1.016876     -0.562836
  C      -2.232063     -1.974278      0.596628
  C      -9.532516      0.909170      8.988115
  C      -9.630923     -0.541316      8.515786
  C      -8.369057     -0.962110      7.792014
  O      -8.534561     -2.349198      7.373399
  C      -7.479510     -2.885626      6.723850
  O      -6.434204     -2.267410      6.492264
  N      -7.724188     -4.180512      6.386318
  C      -6.751945     -5.003739      5.702446
  C      -6.925973     -5.118779      4.151826
  C      -8.055048     -6.144975      3.882844
  C      -8.706002     -6.004042      2.504519
  C      -9.461484     -4.663903      2.390323
  C      -8.862074     -3.605451      3.331470
  C      -7.348821     -3.773231      3.485258
  C      -3.802128      3.043542      8.662745
  C      -3.979880      1.718232      7.923255
  C      -2.650771      1.022549      7.703376
  O      -2.923310     -0.205416      6.988536
  C      -1.834852     -0.949392      6.651312
  O      -0.680112     -0.691079      6.964453
  N      -2.243474     -2.026449      5.920180
  C      -1.352357     -3.052481      5.449893
  C      -1.641373     -4.500184      5.936476
  C      -2.138280     -4.504583      7.394281
  C      -1.107963     -3.957216      8.398160
  C       0.337080     -4.408060      8.086092
  C       0.353493     -5.622505      7.158763
  C      -0.286094     -5.285038      5.807132
  H      -0.236715      2.064724      5.390368
  H       0.833568      1.903574      3.980135
  H      -0.402513      0.670926      4.310398
  H      -1.127221      2.219432      2.426386
  H      -0.962879      3.604481      3.506577
  H      -3.327333      2.938721      3.318146
  H      -2.746917      2.674899      4.995608
  H      -3.483099     -1.281033      3.778018
  H      -4.762128     -0.928000      1.140207
  H      -5.233765     -2.159609      2.317504
  H      -4.806425     -4.149469      0.113171
  H      -5.253823     -2.480999     -0.199094
  H      -4.297998     -3.527659     -2.238218
  H      -2.789937     -3.859446     -1.395504
  H      -2.366200     -1.834349     -2.588173
  H      -3.947763     -1.157871     -2.213334
  H      -3.223466     -0.236761     -0.212007
  H      -1.607802     -0.492591     -0.837687
  H      -1.493143     -2.711134      0.257514
  H      -1.775749     -1.434429      1.438322
  H      -9.389822      1.596088      8.140589
  H      -8.687500      1.048012      9.678992
  H     -10.447776      1.211593      9.513738
  H     -10.493135     -0.664504      7.841697
  H      -9.794050     -1.211357      9.374416
  H      -7.485438     -0.893647      8.444112
  H      -8.184564     -0.343643      6.900460
  H      -8.630956     -4.558129      6.641511
  H      -6.789317     -6.018200      6.130042
  H      -5.764902     -4.587601      5.929707
  H      -7.710828     -7.168924      4.081410
  H      -8.833309     -5.957453      4.641531
  H      -9.382927     -6.850726      2.321225
  H      -7.938555     -6.051916      1.716043
  H      -9.417057     -4.307866      1.349985
  H     -10.527109     -4.805273      2.624564
  H      -9.342602     -3.656462      4.319978
  H      -9.072237     -2.595399      2.949866
  H      -6.931140     -2.927262      4.041418
  H      -6.887064     -3.745655      2.484869
  H      -4.769547      3.538740      8.821652
  H      -3.161816      3.734527      8.094047
  H      -3.336938      2.892281      9.648284
  H      -4.647224      1.047818      8.489210
  H      -4.457751      1.887487      6.945145
  H      -2.149658      0.784923      8.654607
  H      -1.964368      1.642336      7.103633
  H      -3.236672     -2.116539      5.738888
  H      -0.356213     -2.754103      5.797804
  H      -1.316319     -3.069135      4.343678
  H      -3.073461     -3.928444      7.453703
  H      -2.394394     -5.540160      7.662952
  H      -1.149779     -2.860611      8.424562
  H      -1.402019     -4.303165      9.400461
  H       0.875456     -4.630181      9.018350
  H       0.889269     -3.585719      7.602436
  H      -0.186841     -6.459374      7.633403
  H       1.383499     -5.972984      6.992911
  H      -0.429165     -6.203081      5.221760
  H       0.413278     -4.669651      5.218612
  N      -4.607538     -3.101177      4.563964
  H      -5.161114     -2.560460      5.269680
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.151582970295
  N      -3.178324     -3.887190      1.983772
  C      -2.397715     -4.888114      1.238003
  C      -2.012226     -6.081802      2.086188
  N      -3.156307     -6.524583      2.908254
  C      -4.299229     -7.044977      2.140979
  C      -5.534986     -6.906522      2.999294
  N      -5.585511     -5.575040      3.631512
  Mo     -3.924606     -4.488580      3.726174
  N      -2.626040     -5.193927      5.054633
  C      -2.846421     -6.626084      5.323511
  C      -2.724197     -7.409829      4.019205
  H      -3.844798     -6.782006      5.764608
  H      -2.118881     -7.008536      6.055922
  H      -3.334558     -8.323575      4.040454
  H      -1.682861     -7.712823      3.839093
  H      -6.409081     -7.080027      2.359052
  H      -5.555366     -7.685994      3.784829
  H      -4.413703     -6.430520      1.238177
  H      -4.140434     -8.092398      1.829802
  H      -1.457925     -4.454735      0.861336
  H      -2.968904     -5.209912      0.348695
  H      -1.217812     -5.795354      2.786978
  H      -1.633545     -6.902803      1.449440
  C      -0.226040      1.948526      4.365851
  C      -1.276869      2.652575      3.509790
  C      -2.700320      2.399409      3.979344
  O      -3.018428      0.983648      3.985942
  C      -3.517550      0.484575      2.820453
  O      -3.830789      1.153457      1.844818
  N      -3.640251     -0.873931      2.921303
  C      -4.344231     -1.647646      1.926179
  C      -3.515897     -2.688493      1.137765
  C      -4.414101     -3.157706     -0.056605
  C      -3.686658     -3.161138     -1.402192
  C      -3.162323     -1.762763     -1.759706
  C      -2.541771     -1.037110     -0.541013
  C      -2.232486     -1.999250      0.613350
  C      -9.502323      1.026073      8.859945
  C      -9.617352     -0.429166      8.407220
  C      -8.357305     -0.874676      7.695095
  O      -8.537312     -2.265676      7.294766
  C      -7.487428     -2.827363      6.664617
  O      -6.432860     -2.223734      6.428100
  N      -7.745475     -4.125976      6.347789
  C      -6.774688     -4.978104      5.695142
  C      -6.933747     -5.127888      4.147742
  C      -8.062692     -6.159764      3.892658
  C      -8.711309     -6.045163      2.510464
  C      -9.463825     -4.706656      2.366085
  C      -8.861041     -3.627516      3.281137
  C      -7.349134     -3.798117      3.444251
  C      -3.791735      2.993595      8.725736
  C      -3.972969      1.670670      7.983604
  C      -2.648041      0.964619      7.770102
  O      -2.928331     -0.264167      7.061476
  C      -1.842071     -0.993689      6.692656
  O      -0.682561     -0.729408      6.978516
  N      -2.258851     -2.073236      5.964563
  C      -1.362882     -3.076146      5.456196
  C      -1.620005     -4.531600      5.928270
  C      -2.082486     -4.562336      7.398322
  C      -1.036414     -4.006289      8.381764
  C       0.407490     -4.431996      8.032326
  C       0.418603     -5.638456      7.094462
  C      -0.257036     -5.298677      5.760841
  H      -0.292782      2.260828      5.419390
  H       0.789649      2.172561      4.010861
  H      -0.359004      0.858783      4.344761
  H      -1.190343      2.345770      2.454691
  H      -1.117657      3.743591      3.529111
  H      -3.432195      2.926624      3.352844
  H      -2.829395      2.705860      5.027372
  H      -3.393972     -1.301200      3.814161
  H      -4.738322     -0.923376      1.202757
  H      -5.207158     -2.153761      2.379110
  H      -4.835683     -4.148711      0.171228
  H      -5.277583     -2.475401     -0.127325
  H      -4.367245     -3.523176     -2.188233
  H      -2.848415     -3.875589     -1.374256
  H      -2.423721     -1.853310     -2.570574
  H      -3.989209     -1.157750     -2.162693
  H      -3.212465     -0.246152     -0.179947
  H      -1.612857     -0.525672     -0.832863
  H      -1.509717     -2.744965      0.258356
  H      -1.754261     -1.468989      1.448715
  H      -9.347753      1.699589      8.003788
  H      -8.658138      1.164039      9.552120
  H     -10.415843      1.346913      9.377840
  H     -10.478498     -0.551102      7.731468
  H      -9.792316     -1.085688      9.274017
  H      -7.476446     -0.807448      8.350924
  H      -8.160584     -0.270101      6.796956
  H      -8.654497     -4.490915      6.612286
  H      -6.828028     -5.982476      6.144644
  H      -5.784076     -4.571249      5.922882
  H      -7.716383     -7.179914      4.108180
  H      -8.842972     -5.961358      4.646783
  H      -9.389532     -6.894645      2.343941
  H      -7.943048     -6.111017      1.724515
  H      -9.420642     -4.375906      1.317205
  H     -10.529669     -4.839900      2.605621
  H      -9.345316     -3.650126      4.268855
  H      -9.065119     -2.626363      2.872613
  H      -6.928060     -2.939060      3.977940
  H      -6.881688     -3.802213      2.446182
  H      -4.757000      3.495177      8.878136
  H      -3.142769      3.680849      8.162224
  H      -3.334558      2.838228      9.714497
  H      -4.648281      1.002987      8.542880
  H      -4.442935      1.843540      7.002313
  H      -2.151006      0.728901      8.724293
  H      -1.955270      1.575749      7.169130
  H      -3.258371     -2.187838      5.826054
  H      -0.361904     -2.768122      5.783267
  H      -1.352367     -3.074100      4.348722
  H      -3.025961     -4.004846      7.488107
  H      -2.312615     -5.604771      7.661842
  H      -1.095178     -2.910874      8.417778
  H      -1.300680     -4.364334      9.388545
  H       0.970557     -4.654203      8.950167
  H       0.936830     -3.597682      7.543617
  H      -0.098541     -6.486096      7.575733
  H       1.449330     -5.973921      6.901276
  H      -0.403698     -6.213784      5.172204
  H       0.419437     -4.669098      5.159819
  N      -4.606615     -3.124808      4.567004
  H      -5.176025     -2.577269      5.254455
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.152403861526
  N      -3.192290     -3.898820      2.000589
  C      -2.427437     -4.901835      1.240305
  C      -2.034797     -6.099947      2.079114
  N      -3.167859     -6.545737      2.914719
  C      -4.315843     -7.072694      2.159079
  C      -5.544421     -6.934113      3.027561
  N      -5.592888     -5.599567      3.654837
  Mo     -3.930408     -4.512188      3.740784
  N      -2.618980     -5.210304      5.056507
  C      -2.818710     -6.644534      5.328599
  C      -2.717545     -7.428544      4.021005
  H      -3.804344     -6.809225      5.794954
  H      -2.070097     -7.019503      6.042677
  H      -3.324885     -8.343569      4.052339
  H      -1.678876     -7.729779      3.823694
  H      -6.423078     -7.114223      2.396074
  H      -5.555856     -7.709879      3.816115
  H      -4.439713     -6.461738      1.254930
  H      -4.155562     -8.120428      1.850421
  H      -1.490500     -4.473072      0.852811
  H      -3.011084     -5.216811      0.357362
  H      -1.230543     -5.816465      2.769883
  H      -1.665338     -6.918581      1.434633
  C      -0.138897      1.924393      4.434598
  C      -1.185810      2.627547      3.573059
  C      -2.611273      2.375800      4.037114
  O      -2.935156      0.961020      4.035765
  C      -3.460700      0.475352      2.876134
  O      -3.769629      1.152853      1.904178
  N      -3.593822     -0.883228      2.966255
  C      -4.320766     -1.633712      1.968847
  C      -3.522620     -2.685892      1.167374
  C      -4.442537     -3.129552     -0.021356
  C      -3.734247     -3.124505     -1.376813
  C      -3.194272     -1.729384     -1.722603
  C      -2.542798     -1.030850     -0.504068
  C      -2.234921     -2.012635      0.633425
  C      -9.536093      1.071816      8.779950
  C      -9.645939     -0.389368      8.345134
  C      -8.381533     -0.840447      7.644351
  O      -8.556092     -2.236250      7.259988
  C      -7.502920     -2.807070      6.645042
  O      -6.444996     -2.208139      6.406018
  N      -7.763513     -4.106234      6.337441
  C      -6.792704     -4.970343      5.702152
  C      -6.943576     -5.141812      4.155943
  C      -8.076003     -6.173989      3.913111
  C      -8.728655     -6.073705      2.531501
  C      -9.475801     -4.734288      2.370804
  C      -8.862555     -3.643967      3.265295
  C      -7.351748     -3.822487      3.428727
  C      -3.855759      2.999969      8.693223
  C      -4.038319      1.659494      7.984166
  C      -2.712422      0.958338      7.763794
  O      -2.996044     -0.291773      7.094516
  C      -1.908696     -1.000978      6.694557
  O      -0.745097     -0.696178      6.916400
  N      -2.323326     -2.097148      5.989176
  C      -1.410451     -3.067298      5.445445
  C      -1.607202     -4.532621      5.910354
  C      -2.022099     -4.591320      7.393987
  C      -0.963763     -4.009813      8.348963
  C       0.480932     -4.388186      7.951235
  C       0.498711     -5.587723      7.004786
  C      -0.229721     -5.261484      5.696310
  H      -0.213563      2.236416      5.487952
  H       0.878557      2.150296      4.086210
  H      -0.269765      0.834063      4.413567
  H      -1.094235      2.320866      2.518538
  H      -1.026892      3.718591      3.592931
  H      -3.339913      2.907363      3.411017
  H      -2.742050      2.680221      5.085739
  H      -3.336612     -1.321325      3.846666
  H      -4.697126     -0.892551      1.253515
  H      -5.196923     -2.120607      2.419281
  H      -4.871597     -4.118693      0.200196
  H      -5.299085     -2.437045     -0.072000
  H      -4.430992     -3.465297     -2.158109
  H      -2.906771     -3.851870     -1.371193
  H      -2.470609     -1.819751     -2.546633
  H      -4.017867     -1.105839     -2.103262
  H      -3.193569     -0.231348     -0.123823
  H      -1.608932     -0.533016     -0.802995
  H      -1.529954     -2.765445      0.258438
  H      -1.736794     -1.501151      1.468888
  H      -9.379648      1.735019      7.916123
  H      -8.695117      1.220583      9.473738
  H     -10.452425      1.396936      9.290063
  H     -10.503899     -0.521859      7.667375
  H      -9.823225     -1.035411      9.219242
  H      -7.503629     -0.763488      8.303117
  H      -8.182293     -0.247137      6.739373
  H      -8.671910     -4.468015      6.609307
  H      -6.853725     -5.968391      6.163983
  H      -5.801874     -4.566945      5.931306
  H      -7.730733     -7.192318      4.138309
  H      -8.854195     -5.966485      4.666740
  H      -9.411118     -6.922246      2.378823
  H      -7.963609     -6.153765      1.743658
  H      -9.438224     -4.420509      1.316629
  H     -10.540475     -4.858795      2.619350
  H      -9.344170     -3.646516      4.254176
  H      -9.060551     -2.648464      2.840633
  H      -6.923741     -2.956799      3.946589
  H      -6.884125     -3.849055      2.431224
  H      -4.822427      3.497436      8.849974
  H      -3.221612      3.679256      8.103797
  H      -3.381433      2.870689      9.677578
  H      -4.698015      0.998528      8.569014
  H      -4.525869      1.806265      7.006904
  H      -2.195116      0.752943      8.714270
  H      -2.035984      1.557455      7.133132
  H      -3.322999     -2.253796      5.906284
  H      -0.410276     -2.728426      5.742863
  H      -1.433325     -3.055786      4.337499
  H      -2.979401     -4.065495      7.520110
  H      -2.208837     -5.642905      7.655222
  H      -1.056095     -2.916806      8.395311
  H      -1.184782     -4.382597      9.360493
  H       1.078852     -4.599591      8.849248
  H       0.969608     -3.534704      7.453206
  H       0.023917     -6.453664      7.497377
  H       1.531990     -5.890763      6.776286
  H      -0.371682     -6.179142      5.109332
  H       0.408275     -4.611283      5.075891
  N      -4.617958     -3.145226      4.568469
  H      -5.203063     -2.586566      5.237117
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.153054741483
  N      -3.201490     -3.917976      2.010238
  C      -2.451697     -4.927194      1.240362
  C      -2.054636     -6.125330      2.078125
  N      -3.179333     -6.569372      2.925977
  C      -4.329389     -7.105448      2.180326
  C      -5.555372     -6.962942      3.052679
  N      -5.602272     -5.621886      3.668637
  Mo     -3.938354     -4.533566      3.746665
  N      -2.620014     -5.216134      5.061362
  C      -2.799109     -6.651172      5.342108
  C      -2.716651     -7.442755      4.034863
  H      -3.772431     -6.822262      5.832060
  H      -2.031671     -7.012179      6.041501
  H      -3.324460     -8.356313      4.078607
  H      -1.681307     -7.747449      3.826845
  H      -6.437151     -7.151495      2.428676
  H      -5.559431     -7.731135      3.847163
  H      -4.458270     -6.501480      1.271924
  H      -4.167317     -8.154606      1.878748
  H      -1.518464     -4.505066      0.840162
  H      -3.046173     -5.242329      0.365786
  H      -1.243549     -5.840969      2.760752
  H      -1.692733     -6.945658      1.432864
  C      -0.114728      1.937378      4.476816
  C      -1.181283      2.618730      3.621808
  C      -2.600556      2.342921      4.090890
  O      -2.905708      0.922730      4.076684
  C      -3.451439      0.447974      2.921702
  O      -3.774643      1.136661      1.960651
  N      -3.584301     -0.910934      2.997174
  C      -4.318767     -1.643953      1.991420
  C      -3.530012     -2.696959      1.182570
  C      -4.454753     -3.128078     -0.007947
  C      -3.753109     -3.107169     -1.366197
  C      -3.212191     -1.709051     -1.698038
  C      -2.548389     -1.029233     -0.475403
  C      -2.241791     -2.025387      0.648803
  C      -9.505814      1.144267      8.682288
  C      -9.630544     -0.323336      8.272812
  C      -8.370833     -0.799524      7.580564
  O      -8.559857     -2.199444      7.219275
  C      -7.510272     -2.791317      6.618153
  O      -6.440988     -2.211465      6.386233
  N      -7.782938     -4.088483      6.319964
  C      -6.817564     -4.969541      5.700933
  C      -6.957029     -5.155774      4.154093
  C      -8.091449     -6.186951      3.916364
  C      -8.739995     -6.096787      2.532413
  C      -9.482253     -4.756499      2.357165
  C      -8.864944     -3.658919      3.240113
  C      -7.355795     -3.843703      3.409683
  C      -3.878201      2.970449      8.760526
  C      -4.063931      1.640437      8.033269
  C      -2.739924      0.935712      7.811357
  O      -3.022764     -0.309667      7.129430
  C      -1.935706     -0.995107      6.688387
  O      -0.770584     -0.674876      6.882720
  N      -2.350706     -2.099346      5.996048
  C      -1.433594     -3.055500      5.431723
  C      -1.598316     -4.525184      5.894595
  C      -1.974073     -4.592244      7.387307
  C      -0.905067     -3.986936      8.314831
  C       0.536739     -4.334814      7.879514
  C       0.555265     -5.536934      6.936700
  C      -0.217182     -5.234135      5.648439
  H      -0.190954      2.249412      5.530110
  H       0.895475      2.185865      4.123288
  H      -0.221336      0.843801      4.457217
  H      -1.088864      2.314558      2.566930
  H      -1.043467      3.712689      3.641511
  H      -3.338756      2.867814      3.471048
  H      -2.731834      2.638605      5.141918
  H      -3.321901     -1.356042      3.869652
  H      -4.676806     -0.890212      1.280857
  H      -5.208325     -2.119817      2.432254
  H      -4.878930     -4.121288      0.204940
  H      -5.313817     -2.438671     -0.048774
  H      -4.453688     -3.437559     -2.148207
  H      -2.926681     -3.835462     -1.373045
  H      -2.495760     -1.790876     -2.528853
  H      -4.036795     -1.078134     -2.063803
  H      -3.190786     -0.228102     -0.082636
  H      -1.612183     -0.536177     -0.773806
  H      -1.542035     -2.776297      0.261385
  H      -1.737441     -1.524680      1.487348
  H      -9.342911      1.791010      7.807262
  H      -8.663460      1.296435      9.373541
  H     -10.418642      1.487478      9.186632
  H     -10.489559     -0.458605      7.597054
  H      -9.814897     -0.952035      9.157931
  H      -7.491354     -0.721807      8.237259
  H      -8.165622     -0.225321      6.664306
  H      -8.695409     -4.439073      6.594088
  H      -6.892885     -5.962054      6.171803
  H      -5.825143     -4.574657      5.935110
  H      -7.748828     -7.203821      4.150924
  H      -8.871202     -5.971324      4.665806
  H      -9.425551     -6.943757      2.386587
  H      -7.973034     -6.188568      1.747172
  H      -9.445321     -4.454374      1.299789
  H     -10.546651     -4.875070      2.608526
  H      -9.347321     -3.649258      4.228237
  H      -9.056922     -2.667076      2.805094
  H      -6.925815     -2.974542      3.919871
  H      -6.884237     -3.883696      2.414809
  H      -4.842997      3.471323      8.917528
  H      -3.236643      3.653624      8.183763
  H      -3.410842      2.826237      9.746023
  H      -4.730045      0.975296      8.606503
  H      -4.545192      1.802374      7.055047
  H      -2.227101      0.720068      8.761936
  H      -2.058595      1.536699      7.189426
  H      -3.345638     -2.279441      5.951959
  H      -0.433617     -2.702093      5.710659
  H      -1.473916     -3.039256      4.323808
  H      -2.938982     -4.086902      7.539575
  H      -2.129501     -5.647790      7.654163
  H      -1.020962     -2.895751      8.362544
  H      -1.091832     -4.362702      9.331650
  H       1.162811     -4.530703      8.761496
  H       0.993281     -3.472285      7.366814
  H       0.114545     -6.411328      7.445978
  H       1.587658     -5.818427      6.680468
  H      -0.362088     -6.161331      5.075978
  H       0.390628     -4.580080      5.002886
  N      -4.633560     -3.160597      4.550515
  H      -5.239991     -2.592859      5.195211
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.153450618327
  N      -3.206268     -3.925821      2.017071
  C      -2.477845     -4.940575      1.233201
  C      -2.079390     -6.143402      2.064123
  N      -3.196725     -6.584380      2.923652
  C      -4.352749     -7.120667      2.188996
  C      -5.572317     -6.973541      3.070255
  N      -5.611243     -5.628861      3.679810
  Mo     -3.941052     -4.546091      3.751248
  N      -2.618479     -5.227160      5.061131
  C      -2.783722     -6.663816      5.340024
  C      -2.725721     -7.456011      4.030139
  H      -3.744789     -6.841087      5.851627
  H      -1.998540     -7.019729      6.021782
  H      -3.341238     -8.363830      4.083262
  H      -1.696109     -7.771344      3.809843
  H      -6.459865     -7.163773      2.455341
  H      -5.568859     -7.738925      3.867326
  H      -4.487293     -6.518953      1.279707
  H      -4.194857     -8.170963      1.888967
  H      -1.547473     -4.525941      0.818886
  H      -3.087320     -5.250880      0.366971
  H      -1.259661     -5.864480      2.738729
  H      -1.729260     -6.964411      1.413366
  C      -0.074579      1.978532      4.495661
  C      -1.172288      2.641443      3.666163
  C      -2.577531      2.324903      4.149855
  O      -2.853372      0.898505      4.104805
  C      -3.418264      0.441863      2.951363
  O      -3.762535      1.148149      2.009514
  N      -3.556538     -0.916218      3.010469
  C      -4.298657     -1.633948      1.998247
  C      -3.523538     -2.699155      1.192458
  C      -4.452203     -3.121927      0.002839
  C      -3.749998     -3.111598     -1.354930
  C      -3.190497     -1.721506     -1.690190
  C      -2.511684     -1.050815     -0.470525
  C      -2.225184     -2.048785      0.657287
  C      -9.519679      1.162507      8.658017
  C      -9.639890     -0.309207      8.261666
  C      -8.386637     -0.782764      7.556571
  O      -8.570836     -2.186286      7.208151
  C      -7.522911     -2.778067      6.601563
  O      -6.455948     -2.197364      6.356685
  N      -7.793842     -4.076993      6.315563
  C      -6.828838     -4.963639      5.705732
  C      -6.965805     -5.157055      4.158916
  C      -8.101193     -6.188034      3.925709
  C      -8.750677     -6.102171      2.542169
  C      -9.491647     -4.761724      2.362888
  C      -8.869976     -3.660501      3.238605
  C      -7.361147     -3.848497      3.407602
  C      -3.896536      2.980672      8.740262
  C      -4.093998      1.645868      8.024937
  C      -2.778830      0.918047      7.831820
  O      -3.068521     -0.334417      7.163546
  C      -1.983644     -1.008894      6.702135
  O      -0.819301     -0.667661      6.865821
  N      -2.393822     -2.120453      6.019767
  C      -1.461252     -3.054051      5.438492
  C      -1.592768     -4.531290      5.884929
  C      -1.938624     -4.618806      7.382932
  C      -0.867221     -3.993556      8.294451
  C       0.573828     -4.302199      7.827849
  C       0.603551     -5.499037      6.878551
  C      -0.205360     -5.213106      5.608480
  H      -0.143691      2.276311      5.553521
  H       0.922589      2.260584      4.130390
  H      -0.150322      0.882830      4.463885
  H      -1.087701      2.354059      2.605868
  H      -1.062766      3.738455      3.698688
  H      -3.334882      2.846840      3.551207
  H      -2.700505      2.594009      5.209010
  H      -3.293771     -1.369321      3.880093
  H      -4.632489     -0.870999      1.286036
  H      -5.203404     -2.090299      2.428996
  H      -4.882570     -4.112225      0.217580
  H      -5.306705     -2.427031     -0.039854
  H      -4.454139     -3.434755     -2.136663
  H      -2.932597     -3.850346     -1.359100
  H      -2.478572     -1.814514     -2.523648
  H      -4.007356     -1.079263     -2.053715
  H      -3.136351     -0.234200     -0.081658
  H      -1.565063     -0.579745     -0.771388
  H      -1.537021     -2.811809      0.272149
  H      -1.713198     -1.553606      1.494700
  H      -9.373813      1.803655      7.775916
  H      -8.668800      1.325737      9.336202
  H     -10.427646      1.503386      9.172618
  H     -10.506814     -0.455401      7.598432
  H      -9.808450     -0.931701      9.154318
  H      -7.498455     -0.694321      8.199999
  H      -8.198504     -0.215807      6.632050
  H      -8.703393     -4.427471      6.599595
  H      -6.908262     -5.952937      6.182413
  H      -5.835714     -4.570529      5.940539
  H      -7.758632     -7.204263      4.163450
  H      -8.880358     -5.969179      4.674748
  H      -9.438206     -6.948288      2.400537
  H      -7.984558     -6.199464      1.756617
  H      -9.459704     -4.464911      1.303898
  H     -10.554866     -4.878559      2.620020
  H      -9.349622     -3.646142      4.227985
  H      -9.060367     -2.670173      2.799722
  H      -6.929856     -2.977931      3.914048
  H      -6.889486     -3.892928      2.412962
  H      -4.854847      3.499827      8.876220
  H      -3.234211      3.646126      8.166278
  H      -3.447386      2.839828      9.734664
  H      -4.779206      0.998959      8.596097
  H      -4.557422      1.805321      7.037749
  H      -2.283267      0.708098      8.792899
  H      -2.078881      1.498797      7.211882
  H      -3.386640     -2.327760      6.007257
  H      -0.466832     -2.683209      5.714033
  H      -1.506218     -3.026642      4.330896
  H      -2.912810     -4.138997      7.558770
  H      -2.061649     -5.679837      7.645765
  H      -1.009887     -2.905969      8.352310
  H      -1.024678     -4.380565      9.311967
  H       1.223022     -4.486102      8.695572
  H       0.996667     -3.425615      7.310470
  H       0.196882     -6.386725      7.392609
  H       1.637057     -5.752776      6.599089
  H      -0.346173     -6.145357      5.043400
  H       0.373790     -4.549229      4.946512
  N      -4.634061     -3.166178      4.541502
  H      -5.251548     -2.587181      5.166931
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.153706674208
  N      -3.215886     -3.934406      2.008934
  C      -2.497216     -4.952513      1.219963
  C      -2.089031     -6.151503      2.051572
  N      -3.199258     -6.592617      2.920806
  C      -4.357250     -7.138884      2.198039
  C      -5.571317     -6.991278      3.087062
  N      -5.612638     -5.640534      3.682956
  Mo     -3.944103     -4.553356      3.745086
  N      -2.615467     -5.220835      5.056002
  C      -2.764489     -6.659268      5.336410
  C      -2.718794     -7.456247      4.029149
  H      -3.716168     -6.845227      5.861735
  H      -1.965737     -7.005617      6.007456
  H      -3.337177     -8.361488      4.093160
  H      -1.692076     -7.776953      3.802931
  H      -6.462141     -7.191596      2.480831
  H      -5.556268     -7.749665      3.890913
  H      -4.501102     -6.544049      1.285701
  H      -4.197342     -8.190611      1.903806
  H      -1.572620     -4.539201      0.791776
  H      -3.116751     -5.268986      0.363133
  H      -1.265323     -5.868629      2.719730
  H      -1.742196     -6.974044      1.400891
  C      -0.058959      1.937037      4.493893
  C      -1.166874      2.605103      3.682703
  C      -2.565757      2.288399      4.182487
  O      -2.846002      0.863093      4.123294
  C      -3.437429      0.423538      2.976501
  O      -3.785375      1.142149      2.045652
  N      -3.572982     -0.934569      3.019075
  C      -4.310847     -1.644541      1.998123
  C      -3.532610     -2.704751      1.188801
  C      -4.460209     -3.119536     -0.003559
  C      -3.758518     -3.093274     -1.361511
  C      -3.201909     -1.698451     -1.682545
  C      -2.517393     -1.041344     -0.458180
  C      -2.233251     -2.049681      0.661366
  C      -9.476363      1.234580      8.573991
  C      -9.603452     -0.245373      8.212107
  C      -8.364915     -0.733943      7.491854
  O      -8.554911     -2.145928      7.179207
  C      -7.513814     -2.748480      6.570518
  O      -6.454052     -2.168342      6.296741
  N      -7.785685     -4.052518      6.308461
  C      -6.823403     -4.946214      5.703888
  C      -6.967148     -5.164812      4.159837
  C      -8.101357     -6.201643      3.948977
  C      -8.754751     -6.141231      2.565911
  C      -9.500228     -4.806324      2.366855
  C      -8.878641     -3.688660      3.221528
  C      -7.368490     -3.869590      3.389058
  C      -3.925665      2.945612      8.827743
  C      -4.122853      1.624662      8.086501
  C      -2.810592      0.886021      7.913401
  O      -3.093647     -0.354629      7.218731
  C      -2.006085     -1.010749      6.735566
  O      -0.843794     -0.660592      6.895223
  N      -2.411393     -2.114913      6.038940
  C      -1.473548     -3.034561      5.442526
  C      -1.589004     -4.517776      5.873466
  C      -1.919490     -4.619910      7.373725
  C      -0.849987     -3.980061      8.277651
  C       0.591358     -4.259700      7.794311
  C       0.633187     -5.451946      6.839649
  C      -0.196839     -5.179282      5.579198
  H      -0.112209      2.232181      5.553185
  H       0.933123      2.219281      4.114892
  H      -0.137342      0.841837      4.459348
  H      -1.097650      2.322359      2.619913
  H      -1.055121      3.701904      3.718616
  H      -3.329006      2.819692      3.599505
  H      -2.673676      2.543605      5.246504
  H      -3.310989     -1.393944      3.886730
  H      -4.635575     -0.875357      1.288010
  H      -5.220469     -2.099583      2.418156
  H      -4.885901     -4.113914      0.201560
  H      -5.318224     -2.428527     -0.039083
  H      -4.462332     -3.409490     -2.146318
  H      -2.939303     -3.829931     -1.373316
  H      -2.494106     -1.780363     -2.520681
  H      -4.021511     -1.053337     -2.034580
  H      -3.137569     -0.224904     -0.062336
  H      -1.568644     -0.572990     -0.756561
  H      -1.543747     -2.808906      0.271447
  H      -1.722569     -1.560906      1.503354
  H      -9.350171      1.856707      7.675413
  H      -8.611288      1.412704      9.230186
  H     -10.373435      1.585887      9.100542
  H     -10.483705     -0.406224      7.570135
  H      -9.753119     -0.848048      9.121620
  H      -7.463377     -0.630311      8.113955
  H      -8.196964     -0.187998      6.550852
  H      -8.690887     -4.400747      6.608492
  H      -6.899234     -5.928129      6.195967
  H      -5.829201     -4.547597      5.927199
  H      -7.756701     -7.212909      4.204237
  H      -8.878585     -5.970190      4.696194
  H      -9.440820     -6.991117      2.440246
  H      -7.990485     -6.250270      1.780160
  H      -9.474368     -4.527363      1.302854
  H     -10.561809     -4.922704      2.631142
  H      -9.354500     -3.660028      4.212514
  H      -9.073379     -2.706267      2.767108
  H      -6.939759     -2.989538      3.880526
  H      -6.899816     -3.926255      2.393452
  H      -4.880334      3.474956      8.949251
  H      -3.241429      3.611380      8.280462
  H      -3.502275      2.783284      9.830158
  H      -4.829605      0.978935      8.632631
  H      -4.560864      1.805919      7.091637
  H      -2.341362      0.655163      8.882988
  H      -2.089421      1.468986      7.320765
  H      -3.401802     -2.333039      6.036422
  H      -0.481897     -2.659332      5.721711
  H      -1.518126     -2.993939      4.335434
  H      -2.900579     -4.159122      7.562111
  H      -2.020968     -5.684193      7.633049
  H      -1.011530     -2.895614      8.342735
  H      -0.990361     -4.375097      9.294676
  H       1.253760     -4.434130      8.653931
  H       0.990587     -3.373184      7.275510
  H       0.248828     -6.349040      7.353751
  H       1.668208     -5.684686      6.547613
  H      -0.332056     -6.115606      5.020225
  H       0.363650     -4.509751      4.906570
  N      -4.644455     -3.171309      4.522040
  H      -5.273013     -2.589566      5.132809
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.153786417518
  N      -3.214813     -3.948936      1.999892
  C      -2.511450     -4.978007      1.211485
  C      -2.103468     -6.172697      2.048495
  N      -3.212531     -6.602737      2.925906
  C      -4.374575     -7.152971      2.214399
  C      -5.582541     -6.993133      3.108633
  N      -5.619323     -5.634901      3.687579
  Mo     -3.943798     -4.554840      3.738717
  N      -2.615874     -5.213299      5.054442
  C      -2.756749     -6.651638      5.341226
  C      -2.730629     -7.458505      4.039527
  H      -3.698574     -6.837802      5.884027
  H      -1.944528     -6.991708      6.000109
  H      -3.359401     -8.355641      4.118201
  H      -1.709667     -7.794291      3.807950
  H      -6.476987     -7.199520      2.509935
  H      -5.562933     -7.742325      3.921923
  H      -4.522393     -6.567204      1.296655
  H      -4.219110     -8.208361      1.929872
  H      -1.588942     -4.573951      0.769316
  H      -3.142003     -5.298943      0.364013
  H      -1.275294     -5.889789      2.711031
  H      -1.764151     -7.001551      1.401068
  C      -0.024537      1.932933      4.483709
  C      -1.127276      2.594280      3.660301
  C      -2.528636      2.284164      4.156412
  O      -2.811443      0.859364      4.099474
  C      -3.408119      0.420602      2.955320
  O      -3.751290      1.138498      2.022602
  N      -3.555680     -0.936210      3.004395
  C      -4.289372     -1.645673      1.981091
  C      -3.514653     -2.714210      1.180861
  C      -4.439469     -3.113844     -0.017994
  C      -3.730963     -3.080457     -1.372446
  C      -3.163368     -1.686624     -1.677834
  C      -2.472026     -1.048272     -0.447032
  C      -2.205425     -2.067688      0.667398
  C      -9.494777      1.222520      8.637862
  C      -9.620083     -0.253998      8.261980
  C      -8.393222     -0.726433      7.511842
  O      -8.579371     -2.137604      7.189890
  C      -7.539718     -2.728418      6.568202
  O      -6.483916     -2.139311      6.299921
  N      -7.802152     -4.034945      6.304757
  C      -6.832960     -4.927553      5.705356
  C      -6.974641     -5.155472      4.162415
  C      -8.107928     -6.194947      3.959910
  C      -8.761732     -6.144642      2.576510
  C      -9.510372     -4.812690      2.370781
  C      -8.889588     -3.688515      3.217410
  C      -7.378457     -3.865611      3.384542
  C      -3.978432      2.923216      8.841152
  C      -4.165580      1.612329      8.078896
  C      -2.854553      0.864783      7.938391
  O      -3.123602     -0.365770      7.219967
  C      -2.030254     -1.002397      6.723150
  O      -0.871150     -0.643498      6.885837
  N      -2.426238     -2.109084      6.024447
  C      -1.479681     -3.023307      5.434534
  C      -1.585629     -4.507198      5.864061
  C      -1.902891     -4.615379      7.367828
  C      -0.829685     -3.969968      8.264705
  C       0.609615     -4.234122      7.767337
  C       0.654332     -5.422766      6.808515
  C      -0.193083     -5.160106      5.555764
  H      -0.079517      2.243058      5.538365
  H       0.969584      2.206385      4.103199
  H      -0.108120      0.837962      4.463841
  H      -1.054521      2.299697      2.600862
  H      -1.013490      3.691308      3.684378
  H      -3.287920      2.816025      3.568470
  H      -2.639986      2.541122      5.219640
  H      -3.307461     -1.391018      3.880373
  H      -4.595173     -0.875325      1.262972
  H      -5.209238     -2.087296      2.390513
  H      -4.872520     -4.107039      0.176473
  H      -5.293475     -2.417386     -0.051108
  H      -4.433446     -3.384024     -2.163614
  H      -2.916867     -3.822638     -1.386722
  H      -2.457465     -1.764041     -2.518144
  H      -3.978868     -1.031699     -2.021422
  H      -3.081462     -0.224862     -0.048600
  H      -1.515014     -0.592783     -0.739646
  H      -1.519339     -2.830297      0.278245
  H      -1.696575     -1.588826      1.516169
  H      -9.391044      1.855580      7.744085
  H      -8.617316      1.398673      9.278090
  H     -10.382964      1.561953      9.186905
  H     -10.512089     -0.413476      7.636014
  H      -9.747611     -0.867383      9.167736
  H      -7.480024     -0.621823      8.116318
  H      -8.248713     -0.170458      6.572878
  H      -8.704063     -4.389019      6.607242
  H      -6.907913     -5.907413      6.201603
  H      -5.839480     -4.526049      5.927982
  H      -7.762642     -7.204054      4.223052
  H      -8.885146     -5.957934      4.705610
  H      -9.446499     -6.996538      2.455754
  H      -7.997609     -6.256984      1.791325
  H      -9.488096     -4.540134      1.304945
  H     -10.571079     -4.930415      2.638867
  H      -9.364149     -3.655007      4.209053
  H      -9.086621     -2.709246      2.756982
  H      -6.952491     -2.981214      3.870326
  H      -6.910735     -3.925507      2.388731
  H      -4.931222      3.460829      8.939343
  H      -3.271085      3.588069      8.322943
  H      -3.587856      2.745216      9.854225
  H      -4.894891      0.968910      8.597381
  H      -4.571257      1.809440      7.073538
  H      -2.420320      0.616749      8.920185
  H      -2.108733      1.448416      7.378512
  H      -3.414077     -2.337554      6.027955
  H      -0.491945     -2.642768      5.720645
  H      -1.515644     -2.982691      4.327292
  H      -2.886323     -4.164337      7.566253
  H      -1.993626     -5.680576      7.626702
  H      -0.999025     -2.887541      8.336433
  H      -0.957740     -4.370722      9.281433
  H       1.281969     -4.404219      8.620184
  H       0.994435     -3.341932      7.247571
  H       0.284095     -6.325059      7.323425
  H       1.689111     -5.643454      6.505635
  H      -0.329650     -6.101904      5.006661
  H       0.354308     -4.492605      4.870018
  N      -4.642009     -3.161179      4.493354
  H      -5.277101     -2.567502      5.083273
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.153892774798
  N      -3.224999     -3.955845      1.994191
  C      -2.522507     -4.986095      1.207654
  C      -2.106638     -6.175234      2.047948
  N      -3.213234     -6.605951      2.928077
  C      -4.373847     -7.165298      2.221147
  C      -5.580052     -7.007467      3.117900
  N      -5.622468     -5.647095      3.689594
  Mo     -3.951494     -4.559615      3.736554
  N      -2.622246     -5.207543      5.055836
  C      -2.750990     -6.647033      5.343488
  C      -2.726624     -7.456555      4.043991
  H      -3.687983     -6.841251      5.891760
  H      -1.931743     -6.981470      5.996587
  H      -3.355468     -8.352932      4.129133
  H      -1.706475     -7.793580      3.810598
  H      -6.474280     -7.220576      2.521453
  H      -5.555253     -7.753054      3.934219
  H      -4.527841     -6.585241      1.300801
  H      -4.214102     -8.221293      1.941432
  H      -1.603567     -4.580933      0.759095
  H      -3.156349     -5.313089      0.364861
  H      -1.278734     -5.887185      2.708678
  H      -1.765371     -7.004920      1.402787
  C       0.017976      1.903974      4.477520
  C      -1.088263      2.577063      3.668288
  C      -2.486400      2.264829      4.172679
  O      -2.770567      0.841349      4.102577
  C      -3.370119      0.412712      2.955632
  O      -3.725449      1.139120      2.035032
  N      -3.532493     -0.942462      3.002866
  C      -4.279635     -1.645444      1.984891
  C      -3.517261     -2.719372      1.178658
  C      -4.449837     -3.109330     -0.017145
  C      -3.744340     -3.080501     -1.373261
  C      -3.167780     -1.690180     -1.677492
  C      -2.463270     -1.060256     -0.449521
  C      -2.203211     -2.082970      0.663637
  C      -9.410675      1.260511      8.621955
  C      -9.552001     -0.217545      8.258180
  C      -8.349247     -0.698029      7.474629
  O      -8.547553     -2.111341      7.168896
  C      -7.522383     -2.713246      6.532978
  O      -6.468620     -2.132784      6.236443
  N      -7.795418     -4.022149      6.293208
  C      -6.833329     -4.925881      5.700959
  C      -6.976887     -5.164711      4.160336
  C      -8.113226     -6.202550      3.966465
  C      -8.769561     -6.160277      2.583692
  C      -9.515355     -4.828050      2.370592
  C      -8.889811     -3.699767      3.207959
  C      -7.378634     -3.879472      3.373691
  C      -4.070619      2.884090      8.896173
  C      -4.245684      1.571409      8.133209
  C      -2.925111      0.844655      7.978339
  O      -3.182448     -0.386297      7.257411
  C      -2.087819     -0.996834      6.731206
  O      -0.933613     -0.613210      6.866953
  N      -2.477095     -2.110168      6.039587
  C      -1.523620     -3.005061      5.431026
  C      -1.596751     -4.490876      5.858442
  C      -1.897095     -4.608917      7.365838
  C      -0.824136     -3.950567      8.253651
  C       0.613870     -4.188665      7.739595
  C       0.668741     -5.371782      6.774484
  C      -0.197518     -5.120090      5.531711
  H      -0.024050      2.207997      5.534566
  H       1.010093      2.172557      4.088337
  H      -0.074518      0.809802      4.451770
  H      -1.025611      2.290562      2.605934
  H      -0.970012      3.673293      3.699625
  H      -3.249171      2.804739      3.596571
  H      -2.588994      2.509030      5.239756
  H      -3.283301     -1.400097      3.876092
  H      -4.585188     -0.872327      1.269540
  H      -5.199653     -2.081767      2.399668
  H      -4.892386     -4.098391      0.176652
  H      -5.297130     -2.404731     -0.046243
  H      -4.451054     -3.377162     -2.163221
  H      -2.936198     -3.829162     -1.389691
  H      -2.468462     -1.769487     -2.523081
  H      -3.981167     -1.028567     -2.013195
  H      -3.061528     -0.230036     -0.048362
  H      -1.502224     -0.616296     -0.746482
  H      -1.524112     -2.851488      0.273659
  H      -1.688807     -1.609175      1.511740
  H      -9.330868      1.888195      7.721958
  H      -8.514000      1.436872      9.235015
  H     -10.281064      1.606167      9.195041
  H     -10.462802     -0.377524      7.660000
  H      -9.654179     -0.825485      9.170757
  H      -7.418569     -0.590533      8.051210
  H      -8.232078     -0.148529      6.528207
  H      -8.695514     -4.367920      6.610147
  H      -6.915116     -5.901066      6.205300
  H      -5.837294     -4.529467      5.919625
  H      -7.771506     -7.210795      4.237524
  H      -8.888770     -5.956554      4.710981
  H      -9.456389     -7.011395      2.469629
  H      -8.007794     -6.278801      1.797259
  H      -9.494292     -4.562972      1.302838
  H     -10.575845     -4.941191      2.641394
  H      -9.362736     -3.657570      4.200080
  H      -9.084898     -2.723508      2.740410
  H      -6.950435     -2.992150      3.852217
  H      -6.912951     -3.946580      2.377214
  H      -5.030342      3.407050      9.005298
  H      -3.378694      3.560436      8.372165
  H      -3.667070      2.709860      9.904809
  H      -4.959781      0.917083      8.658626
  H      -4.664642      1.764347      7.132641
  H      -2.480020      0.597923      8.955692
  H      -2.192353      1.442351      7.416091
  H      -3.459483     -2.361006      6.071060
  H      -0.538444     -2.607419      5.702311
  H      -1.579839     -2.964098      4.324686
  H      -2.885473     -4.174069      7.575239
  H      -1.969283     -5.675849      7.622581
  H      -1.009155     -2.871309      8.333180
  H      -0.934654     -4.358483      9.269595
  H       1.298008     -4.351193      8.584396
  H       0.978066     -3.287646      7.220066
  H       0.319647     -6.283025      7.288613
  H       1.703950     -5.572047      6.459350
  H      -0.326226     -6.063832      4.983585
  H       0.330979     -4.444365      4.839530
  N      -4.660152     -3.165858      4.483690
  H      -5.293444     -2.560331      5.063922
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.154012032886
  N      -3.225171     -3.950305      1.993021
  C      -2.524452     -4.978505      1.202918
  C      -2.107240     -6.168150      2.040812
  N      -3.213607     -6.599315      2.921217
  C      -4.376497     -7.156465      2.214825
  C      -5.581877     -6.998322      3.112864
  N      -5.622717     -5.638519      3.686566
  Mo     -3.949917     -4.554379      3.735436
  N      -2.620951     -5.205052      5.053430
  C      -2.747584     -6.646032      5.336464
  C      -2.724872     -7.452602      4.034493
  H      -3.683624     -6.841153      5.886116
  H      -1.927788     -6.981161      5.987566
  H      -3.352906     -8.349282      4.118566
  H      -1.705272     -7.788478      3.797866
  H      -6.477315     -7.210397      2.517391
  H      -5.557432     -7.743929      3.928436
  H      -4.531237     -6.575086      1.295387
  H      -4.218125     -8.211874      1.933091
  H      -1.607738     -4.571809      0.751793
  H      -3.160936     -5.303789      0.361645
  H      -1.278756     -5.881333      2.701377
  H      -1.766760     -6.996982      1.394799
  C       0.007377      1.873276      4.446481
  C      -1.100390      2.559070      3.649709
  C      -2.496942      2.264595      4.170651
  O      -2.800760      0.844577      4.105600
  C      -3.395548      0.417918      2.955464
  O      -3.723316      1.141813      2.022515
  N      -3.566193     -0.936978      3.003967
  C      -4.293871     -1.640814      1.972778
  C      -3.517692     -2.714643      1.175891
  C      -4.436059     -3.116052     -0.027884
  C      -3.714514     -3.098212     -1.375418
  C      -3.140081     -1.708803     -1.685763
  C      -2.449956     -1.066574     -0.456321
  C      -2.200463     -2.077974      0.669081
  C      -9.347835      1.268743      8.653101
  C      -9.504645     -0.207181      8.286491
  C      -8.308088     -0.697236      7.499141
  O      -8.518838     -2.108872      7.193388
  C      -7.497448     -2.719950      6.561446
  O      -6.442994     -2.146258      6.259534
  N      -7.783426     -4.023891      6.309509
  C      -6.830611     -4.929925      5.705118
  C      -6.976429     -5.157335      4.162637
  C      -8.113718     -6.192306      3.961546
  C      -8.764132     -6.143021      2.576383
  C      -9.508612     -4.809210      2.367469
  C      -8.887040     -3.686484      3.215126
  C      -7.376361     -3.866135      3.384909
  C      -4.142355      2.875590      8.877215
  C      -4.300134      1.560545      8.114499
  C      -2.973763      0.838587      7.981159
  O      -3.211751     -0.394721      7.256918
  C      -2.105059     -1.004512      6.753897
  O      -0.954760     -0.615692      6.905495
  N      -2.480968     -2.111137      6.042615
  C      -1.520211     -3.002667      5.441852
  C      -1.595630     -4.490682      5.861433
  C      -1.898721     -4.613885      7.367580
  C      -0.828588     -3.956772      8.259173
  C       0.610533     -4.190368      7.745892
  C       0.669465     -5.370849      6.778134
  C      -0.195862     -5.118830      5.535163
  H      -0.015326      2.182676      5.502624
  H       0.997777      2.124954      4.042214
  H      -0.102057      0.780218      4.426883
  H      -1.053699      2.270414      2.587278
  H      -0.968104      3.653652      3.677498
  H      -3.259200      2.813330      3.602608
  H      -2.584583      2.512036      5.238365
  H      -3.341563     -1.391136      3.883408
  H      -4.591049     -0.868633      1.253449
  H      -5.219797     -2.080020      2.373279
  H      -4.879433     -4.104184      0.168733
  H      -5.284215     -2.413743     -0.073144
  H      -4.410359     -3.405252     -2.170910
  H      -2.903502     -3.844020     -1.374197
  H      -2.432764     -1.792376     -2.524088
  H      -3.952823     -1.052985     -2.034150
  H      -3.053142     -0.233155     -0.069537
  H      -1.486117     -0.624792     -0.746997
  H      -1.514494     -2.848123      0.293756
  H      -1.696845     -1.595409      1.518621
  H      -9.262482      1.897500      7.754373
  H      -8.448657      1.434574      9.265426
  H     -10.213884      1.622082      9.227988
  H     -10.418353     -0.357047      7.690209
  H      -9.610458     -0.816199      9.197858
  H      -7.374837     -0.598495      8.073114
  H      -8.188567     -0.148205      6.552990
  H      -8.686586     -4.364196      6.624000
  H      -6.917108     -5.908684      6.201615
  H      -5.832445     -4.540599      5.924650
  H      -7.774831     -7.202091      4.230209
  H      -8.890974     -5.946948      4.704259
  H      -9.450481     -6.993283      2.454757
  H      -7.998344     -6.257612      1.792966
  H      -9.481962     -4.537379      1.301629
  H     -10.570352     -4.923592      2.632133
  H      -9.363516     -3.651232      4.205599
  H      -9.080862     -2.707229      2.753590
  H      -6.951098     -2.981982      3.871831
  H      -6.907669     -3.925037      2.389544
  H      -5.106011      3.394185      8.971163
  H      -3.445960      3.554017      8.362016
  H      -3.752951      2.705150      9.891994
  H      -5.019624      0.904674      8.631082
  H      -4.705135      1.749043      7.107328
  H      -2.544824      0.593836      8.966199
  H      -2.234375      1.439473      7.431429
  H      -3.462136     -2.360001      6.053979
  H      -0.538225     -2.605860      5.725602
  H      -1.565116     -2.957779      4.335025
  H      -2.887912     -4.180014      7.575616
  H      -1.970431     -5.681673      7.620810
  H      -1.015569     -2.877725      8.342640
  H      -0.939673     -4.368939      9.273085
  H       1.293863     -4.354032      8.591010
  H       0.973978     -3.286997      7.229620
  H       0.322310     -6.284479      7.289911
  H       1.705260     -5.567493      6.463429
  H      -0.322880     -6.062950      4.986494
  H       0.331990     -4.442340      4.843756
  N      -4.652038     -3.160075      4.485822
  H      -5.284110     -2.562956      5.075227
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.154097016910
  N      -3.227954     -3.945913      1.994679
  C      -2.532672     -4.974113      1.199703
  C      -2.109896     -6.163685      2.035291
  N      -3.211807     -6.595934      2.920735
  C      -4.375978     -7.155877      2.218553
  C      -5.579971     -6.998836      3.119231
  N      -5.620634     -5.639502      3.692970
  Mo     -3.948069     -4.553624      3.738850
  N      -2.614779     -5.202731      5.054780
  C      -2.737331     -6.643800      5.336127
  C      -2.718255     -7.448972      4.032401
  H      -3.670365     -6.841906      5.889900
  H      -1.913609     -6.979619      5.982133
  H      -3.345185     -8.346284      4.118662
  H      -1.699374     -7.783766      3.791375
  H      -6.475904     -7.210771      2.523921
  H      -5.555518     -7.745590      3.933893
  H      -4.534634     -6.576232      1.298693
  H      -4.216032     -8.211322      1.937800
  H      -1.618700     -4.568334      0.742541
  H      -3.174891     -5.298770      0.362256
  H      -1.278539     -5.875996      2.691883
  H      -1.771329     -6.992003      1.387442
  C       0.089864      1.831914      4.371492
  C      -1.035751      2.534043      3.614816
  C      -2.418457      2.250705      4.178724
  O      -2.739840      0.834578      4.118540
  C      -3.358263      0.416717      2.977257
  O      -3.685971      1.145365      2.047881
  N      -3.536833     -0.937337      3.022934
  C      -4.282374     -1.632839      1.999004
  C      -3.520929     -2.705472      1.185954
  C      -4.453556     -3.094755     -0.010901
  C      -3.745305     -3.071244     -1.365434
  C      -3.171972     -1.680817     -1.672307
  C      -2.465572     -1.049499     -0.446391
  C      -2.206884     -2.069632      0.668729
  C      -9.396195      1.251322      8.677787
  C      -9.550320     -0.220175      8.292363
  C      -8.350277     -0.698247      7.502780
  O      -8.554814     -2.106682      7.180448
  C      -7.525243     -2.708419      6.552122
  O      -6.469324     -2.128003      6.267188
  N      -7.800900     -4.013521      6.294930
  C      -6.836620     -4.916304      5.703322
  C      -6.975367     -5.157034      4.162313
  C      -8.107549     -6.198385      3.965011
  C      -8.752702     -6.163578      2.577142
  C      -9.502747     -4.834822      2.354932
  C      -8.889247     -3.702587      3.196040
  C      -7.378513     -3.874323      3.372273
  C      -4.171000      2.884407      8.855327
  C      -4.318423      1.561363      8.104582
  C      -2.988244      0.844901      7.981558
  O      -3.219140     -0.394850      7.267848
  C      -2.108931     -1.004618      6.772690
  O      -0.960223     -0.613092      6.927832
  N      -2.481277     -2.110913      6.058945
  C      -1.518972     -2.997470      5.453731
  C      -1.591828     -4.487846      5.866497
  C      -1.894282     -4.616365      7.372162
  C      -0.827043     -3.956007      8.264271
  C       0.612787     -4.182618      7.749695
  C       0.676415     -5.362005      6.780892
  C      -0.190371     -5.111393      5.539057
  H       0.106434      2.136456      5.429036
  H       1.069203      2.072711      3.934957
  H      -0.034128      0.740470      4.351398
  H      -1.026596      2.250558      2.550002
  H      -0.890714      3.626921      3.643636
  H      -3.192418      2.810014      3.637319
  H      -2.469983      2.495000      5.249536
  H      -3.300595     -1.399446      3.896846
  H      -4.590791     -0.857120      1.288335
  H      -5.201715     -2.073877      2.412781
  H      -4.900441     -4.081714      0.183996
  H      -5.298059     -2.387230     -0.043296
  H      -4.449438     -3.371912     -2.156092
  H      -2.936162     -3.818927     -1.376305
  H      -2.475668     -1.758431     -2.520433
  H      -3.988316     -1.021100     -2.004699
  H      -3.061553     -0.217335     -0.046149
  H      -1.503737     -0.608717     -0.745196
  H      -1.527618     -2.839087      0.280833
  H      -1.692665     -1.594687      1.516311
  H      -9.306647      1.890996      7.787196
  H      -8.499879      1.410073      9.296257
  H     -10.265069      1.597325      9.252877
  H     -10.462072     -0.363774      7.691605
  H      -9.657772     -0.840872      9.195611
  H      -7.419141     -0.602633      8.080630
  H      -8.229480     -0.138050      6.563098
  H      -8.702622     -4.360478      6.606218
  H      -6.919852     -5.891659      6.207111
  H      -5.841598     -4.519378      5.924869
  H      -7.765425     -7.204517      4.243455
  H      -8.888944     -5.949852      4.702369
  H      -9.434132     -7.018383      2.459680
  H      -7.983338     -6.280014      1.797429
  H      -9.472842     -4.571313      1.287064
  H     -10.565108     -4.951698      2.616059
  H      -9.369587     -3.661094      4.184411
  H      -9.085609     -2.727968      2.725704
  H      -6.958415     -2.984239      3.852606
  H      -6.906139     -3.940409      2.379060
  H      -5.138294      3.397519      8.941982
  H      -3.477641      3.562457      8.335599
  H      -3.783242      2.725706      9.872663
  H      -5.035603      0.906153      8.625059
  H      -4.721634      1.737666      7.094475
  H      -2.561435      0.610849      8.970197
  H      -2.250378      1.444822      7.428583
  H      -3.462733     -2.363347      6.070896
  H      -0.537321     -2.599297      5.737089
  H      -1.566967     -2.948709      4.347073
  H      -2.885141     -4.186572      7.580591
  H      -1.961567     -5.685017      7.622942
  H      -1.018585     -2.877763      8.349676
  H      -0.935310     -4.370382      9.277582
  H       1.297064     -4.344480      8.594482
  H       0.972610     -3.277185      7.234394
  H       0.333690     -6.277686      7.292164
  H       1.712984     -5.553592      6.465526
  H      -0.315575     -6.054721      4.988659
  H       0.335090     -4.432055      4.848511
  N      -4.655895     -3.161221      4.488905
  H      -5.285358     -2.559956      5.076293
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.154212215421
  N      -3.229002     -3.951661      1.983993
  C      -2.538617     -4.985493      1.191803
  C      -2.114008     -6.169852      2.032967
  N      -3.214546     -6.596924      2.922603
  C      -4.378967     -7.163117      2.225987
  C      -5.581885     -7.000604      3.127108
  N      -5.624423     -5.635929      3.688086
  Mo     -3.950852     -4.551252      3.730784
  N      -2.619380     -5.191557      5.052035
  C      -2.735114     -6.632122      5.338541
  C      -2.718793     -7.443651      4.038451
  H      -3.664839     -6.831031      5.897458
  H      -1.907087     -6.962316      5.982204
  H      -3.345900     -8.340289      4.131238
  H      -1.700628     -7.780170      3.796786
  H      -6.477736     -7.220471      2.535048
  H      -5.554977     -7.739912      3.948713
  H      -4.539663     -6.590784      1.301907
  H      -4.217914     -8.220468      1.953006
  H      -1.626460     -4.583888      0.727429
  H      -3.185134     -5.314663      0.359460
  H      -1.281619     -5.878154      2.686516
  H      -1.776380     -7.002186      1.389573
  C       0.118121      1.767394      4.366806
  C      -0.991629      2.488307      3.604442
  C      -2.380725      2.230918      4.164752
  O      -2.726603      0.820494      4.108188
  C      -3.330258      0.407036      2.957736
  O      -3.635406      1.137167      2.021931
  N      -3.534944     -0.943224      3.008577
  C      -4.274705     -1.631759      1.976326
  C      -3.511926     -2.709298      1.172143
  C      -4.437294     -3.093847     -0.031738
  C      -3.719037     -3.071624     -1.381120
  C      -3.141904     -1.681713     -1.682159
  C      -2.439888     -1.054556     -0.451391
  C      -2.192595     -2.075770      0.665285
  C      -9.337849      1.252064      8.731024
  C      -9.505502     -0.215287      8.335407
  C      -8.321965     -0.690303      7.519591
  O      -8.534680     -2.095962      7.190821
  C      -7.512811     -2.697748      6.550297
  O      -6.457936     -2.118893      6.257264
  N      -7.792211     -4.002395      6.294678
  C      -6.831456     -4.907518      5.700709
  C      -6.977580     -5.151570      4.161029
  C      -8.112799     -6.191169      3.971163
  C      -8.765990     -6.156220      2.586900
  C      -9.515744     -4.826607      2.368896
  C      -8.895149     -3.695131      3.205688
  C      -7.383491     -3.868888      3.372228
  C      -4.280078      2.851373      8.870205
  C      -4.402343      1.531441      8.109742
  C      -3.062761      0.831448      7.997745
  O      -3.273026     -0.405084      7.273400
  C      -2.154285     -0.993398      6.772666
  O      -1.010812     -0.589709      6.933903
  N      -2.512595     -2.103879      6.058225
  C      -1.540921     -2.978170      5.450231
  C      -1.598230     -4.469659      5.859902
  C      -1.891253     -4.603943      7.367004
  C      -0.826309     -3.933446      8.254427
  C       0.612962     -4.142092      7.730944
  C       0.684900     -5.319615      6.760577
  C      -0.193240     -5.079960      5.524376
  H       0.138225      2.076182      5.422911
  H       1.103002      1.985937      3.931066
  H      -0.028417      0.678578      4.351034
  H      -0.984601      2.201861      2.540512
  H      -0.826929      3.578452      3.630948
  H      -3.143176      2.802627      3.619594
  H      -2.430916      2.478955      5.234580
  H      -3.321979     -1.404375      3.889461
  H      -4.568455     -0.853785      1.261613
  H      -5.202074     -2.065524      2.378575
  H      -4.890464     -4.078672      0.159196
  H      -5.278333     -2.382214     -0.070062
  H      -4.417736     -3.370532     -2.177314
  H      -2.911158     -3.820579     -1.386379
  H      -2.442612     -1.757637     -2.528013
  H      -3.956438     -1.020218     -2.015610
  H      -3.034222     -0.219683     -0.054404
  H      -1.473966     -0.618449     -0.744000
  H      -1.510927     -2.845866      0.283361
  H      -1.684825     -1.601775      1.517404
  H      -9.260139      1.899182      7.844703
  H      -8.430296      1.401008      9.335462
  H     -10.195085      1.597115      9.323887
  H     -10.428920     -0.349924      7.750628
  H      -9.598393     -0.843791      9.234881
  H      -7.379828     -0.600273      8.080127
  H      -8.218088     -0.123697      6.581690
  H      -8.691419     -4.348516      6.613997
  H      -6.912965     -5.881695      6.207081
  H      -5.834935     -4.510569      5.916337
  H      -7.771355     -7.197540      4.249602
  H      -8.889506     -5.939359      4.712406
  H      -9.448941     -7.010384      2.473346
  H      -8.001386     -6.273173      1.802795
  H      -9.492169     -4.563371      1.300779
  H     -10.576642     -4.941880      2.636786
  H      -9.368692     -3.652692      4.197378
  H      -9.093208     -2.720303      2.736376
  H      -6.960044     -2.978921      3.850037
  H      -6.917018     -3.935693      2.376359
  H      -5.254938      3.351257      8.949187
  H      -3.589881      3.541563      8.362412
  H      -3.901663      2.691067      9.890833
  H      -5.117114      0.864133      8.617933
  H      -4.796202      1.708828      7.096143
  H      -2.645291      0.595192      8.989891
  H      -2.325082      1.443155      7.457565
  H      -3.491700     -2.369837      6.075004
  H      -0.562820     -2.570353      5.732004
  H      -1.591861     -2.928472      4.343695
  H      -2.885503     -4.184840      7.581034
  H      -1.945753     -5.673592      7.616769
  H      -1.029403     -2.857757      8.343846
  H      -0.923524     -4.351650      9.267333
  H       1.304102     -4.296949      8.571545
  H       0.959210     -3.231794      7.215086
  H       0.357327     -6.239802      7.273452
  H       1.721804     -5.497847      6.438322
  H      -0.313107     -6.025975      4.977673
  H       0.320163     -4.397161      4.827931
  N      -4.660084     -3.153185      4.468624
  H      -5.291271     -2.548811      5.051394
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.154336006753
  N      -3.239155     -3.947275      1.985362
  C      -2.554208     -4.981026      1.188439
  C      -2.119492     -6.161555      2.029069
  N      -3.213360     -6.590757      2.926091
  C      -4.377999     -7.165971      2.236679
  C      -5.578628     -7.005236      3.141126
  N      -5.625763     -5.637914      3.695201
  Mo     -3.955444     -4.548701      3.734610
  N      -2.619373     -5.180325      5.054936
  C      -2.720834     -6.622068      5.340828
  C      -2.707437     -7.433754      4.040671
  H      -3.644492     -6.828461      5.907024
  H      -1.885046     -6.946027      5.977710
  H      -3.329361     -8.333575      4.137740
  H      -1.688927     -7.764999      3.793325
  H      -6.475058     -7.232387      2.552605
  H      -5.546636     -7.740547      3.966266
  H      -4.545423     -6.599174      1.310422
  H      -4.212022     -8.223652      1.968043
  H      -1.647704     -4.578435      0.713780
  H      -3.208301     -5.313334      0.363245
  H      -1.284511     -5.864575      2.677038
  H      -1.782083     -6.994442      1.386163
  C       0.165543      1.658246      4.344694
  C      -0.929818      2.420346      3.601724
  C      -2.318480      2.203124      4.179746
  O      -2.706663      0.803751      4.126800
  C      -3.299920      0.400792      2.967560
  O      -3.582296      1.136269      2.028911
  N      -3.536923     -0.944176      3.020312
  C      -4.277588     -1.622059      1.982063
  C      -3.518916     -2.701692      1.176342
  C      -4.446071     -3.080695     -0.027689
  C      -3.726577     -3.065412     -1.376581
  C      -3.145682     -1.677778     -1.679427
  C      -2.439349     -1.052594     -0.449948
  C      -2.197424     -2.072081      0.669454
  C      -9.283012      1.270293      8.744115
  C      -9.472563     -0.193120      8.343602
  C      -8.301921     -0.677446      7.514902
  O      -8.528935     -2.080761      7.185324
  C      -7.511303     -2.692290      6.547945
  O      -6.452445     -2.121271      6.252929
  N      -7.800094     -3.994569      6.290680
  C      -6.841509     -4.906301      5.702910
  C      -6.980663     -5.152855      4.162852
  C      -8.115118     -6.192641      3.969797
  C      -8.760097     -6.161391      2.581627
  C      -9.509682     -4.832833      2.356550
  C      -8.895050     -3.699770      3.195461
  C      -7.384057     -3.871283      3.370429
  C      -4.393801      2.830078      8.872878
  C      -4.488772      1.502211      8.122857
  C      -3.134324      0.831425      8.007201
  O      -3.322423     -0.413692      7.292223
  C      -2.196384     -0.980550      6.782999
  O      -1.059478     -0.555786      6.934759
  N      -2.540803     -2.100088      6.075196
  C      -1.562713     -2.957944      5.454495
  C      -1.598112     -4.451691      5.857301
  C      -1.873089     -4.597454      7.366987
  C      -0.806518     -3.918498      8.246131
  C       0.629226     -4.104176      7.704501
  C       0.706449     -5.276020      6.727677
  C      -0.190716     -5.045233      5.503465
  H       0.210880      1.959855      5.401933
  H       1.150955      1.844274      3.895339
  H      -0.019486      0.575183      4.325065
  H      -0.946730      2.140953      2.536225
  H      -0.729973      3.504432      3.633052
  H      -3.070935      2.799149      3.646447
  H      -2.346608      2.449559      5.250566
  H      -3.344217     -1.406644      3.904782
  H      -4.564645     -0.840088      1.268973
  H      -5.208489     -2.051962      2.379730
  H      -4.907950     -4.061152      0.164588
  H      -5.281029     -2.361816     -0.068254
  H      -4.425317     -3.364043     -2.172887
  H      -2.921231     -3.817019     -1.379023
  H      -2.449264     -1.754848     -2.527545
  H      -3.959938     -1.014363     -2.009943
  H      -3.027911     -0.213217     -0.054265
  H      -1.470666     -0.623363     -0.743724
  H      -1.516408     -2.844533      0.290955
  H      -1.690002     -1.597648      1.521580
  H      -9.201755      1.919939      7.859944
  H      -8.369752      1.404428      9.343460
  H     -10.131805      1.624501      9.343674
  H     -10.403072     -0.313997      7.767164
  H      -9.564214     -0.824771      9.241024
  H      -7.353328     -0.595949      8.065727
  H      -8.202748     -0.110048      6.576952
  H      -8.700768     -4.335568      6.611400
  H      -6.929757     -5.879098      6.210895
  H      -5.844480     -4.513143      5.922234
  H      -7.775702     -7.198149      4.253717
  H      -8.895833     -5.937445      4.705748
  H      -9.441267     -7.016635      2.465554
  H      -7.990588     -6.278585      1.802399
  H      -9.479299     -4.571194      1.288202
  H     -10.572252     -4.948297      2.617751
  H      -9.373818     -3.656616      4.184621
  H      -9.091785     -2.725687      2.723952
  H      -6.965177     -2.980199      3.850202
  H      -6.911610     -3.938071      2.377392
  H      -5.380415      3.305940      8.954916
  H      -3.724552      3.533445      8.355284
  H      -4.004739      2.686562      9.892030
  H      -5.184370      0.821846      8.640375
  H      -4.893036      1.661944      7.110438
  H      -2.706087      0.611220      8.998481
  H      -2.413754      1.455588      7.458209
  H      -3.514730     -2.382488      6.105088
  H      -0.587157     -2.538213      5.726878
  H      -1.626824     -2.905513      4.348633
  H      -2.869862     -4.191105      7.593705
  H      -1.911699     -5.668812      7.612044
  H      -1.022523     -2.846361      8.345507
  H      -0.885422     -4.344836      9.257256
  H       1.332113     -4.253874      8.536343
  H       0.957475     -3.186519      7.190082
  H       0.400245     -6.203234      7.241086
  H       1.741864     -5.436960      6.391670
  H      -0.307028     -5.992120      4.957496
  H       0.305048     -4.355784      4.800637
  N      -4.670496     -3.152192      4.467289
  H      -5.300242     -2.546168      5.050136
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.154452587255
  N      -3.244783     -3.934242      1.988897
  C      -2.563173     -4.966627      1.187456
  C      -2.120257     -6.144834      2.026411
  N      -3.209202     -6.577709      2.927666
  C      -4.372752     -7.159863      2.241800
  C      -5.572777     -7.002312      3.147393
  N      -5.625741     -5.633291      3.696650
  Mo     -3.958568     -4.539805      3.738832
  N      -2.621129     -5.167134      5.060281
  C      -2.712147     -6.610486      5.342098
  C      -2.696114     -7.419180      4.040335
  H      -3.633096     -6.824490      5.909854
  H      -1.872950     -6.931055      5.975980
  H      -3.311800     -8.323327      4.136755
  H      -1.675817     -7.742939      3.790577
  H      -6.468560     -7.235984      2.560486
  H      -5.536902     -7.734979      3.974709
  H      -4.544674     -6.596672      1.314224
  H      -4.201775     -8.217369      1.975867
  H      -1.661274     -4.562219      0.705582
  H      -3.222637     -5.300945      0.367402
  H      -1.284124     -5.843428      2.670995
  H      -1.781641     -6.977099      1.383423
  C       0.210586      1.527482      4.293514
  C      -0.858778      2.338379      3.564283
  C      -2.246809      2.186714      4.164581
  O      -2.696449      0.805251      4.132927
  C      -3.283361      0.405026      2.969610
  O      -3.534018      1.137669      2.019829
  N      -3.548175     -0.934222      3.030023
  C      -4.285509     -1.609146      1.987503
  C      -3.524676     -2.687843      1.181168
  C      -4.449400     -3.067017     -0.024576
  C      -3.725198     -3.061254     -1.371099
  C      -3.143063     -1.675446     -1.678924
  C      -2.439504     -1.045419     -0.450253
  C      -2.202244     -2.058573      0.675922
  C      -9.251195      1.258600      8.784711
  C      -9.455581     -0.198965      8.370291
  C      -8.293882     -0.682735      7.528953
  O      -8.529286     -2.082152      7.188846
  C      -7.514157     -2.695955      6.549819
  O      -6.451081     -2.129596      6.259419
  N      -7.808140     -3.995677      6.286774
  C      -6.849365     -4.909393      5.702772
  C      -6.982519     -5.151448      4.161647
  C      -8.114876     -6.191944      3.960895
  C      -8.752115     -6.157940      2.569274
  C      -9.503157     -4.830113      2.344334
  C      -8.895855     -3.699115      3.191295
  C      -7.385344     -3.867155      3.372872
  C      -4.486488      2.827081      8.860513
  C      -4.559370      1.487950      8.128961
  C      -3.193630      0.840241      8.012140
  O      -3.365551     -0.416058      7.313300
  C      -2.233691     -0.971792      6.804460
  O      -1.101867     -0.532352      6.951093
  N      -2.566542     -2.098279      6.102276
  C      -1.582601     -2.940159      5.469746
  C      -1.601116     -4.436107      5.862626
  C      -1.864525     -4.593851      7.373316
  C      -0.799112     -3.907779      8.248329
  C       0.634616     -4.072090      7.694206
  C       0.719561     -5.238113      6.710848
  C      -0.191051     -5.014635      5.495446
  H       0.284897      1.828017      5.349283
  H       1.196833      1.665056      3.828829
  H      -0.026413      0.454382      4.278893
  H      -0.905018      2.057911      2.500165
  H      -0.608896      3.412137      3.590283
  H      -2.981019      2.810894      3.637805
  H      -2.246957      2.442839      5.233275
  H      -3.374558     -1.393365      3.919470
  H      -4.572489     -0.826728      1.274933
  H      -5.216396     -2.040890      2.383288
  H      -4.918224     -4.043495      0.170773
  H      -5.279616     -2.343062     -0.072214
  H      -4.421039     -3.364325     -2.168263
  H      -2.920224     -3.813218     -1.366252
  H      -2.445555     -1.755255     -2.525837
  H      -3.957276     -1.013583     -2.012805
  H      -3.027156     -0.202975     -0.060332
  H      -1.469005     -0.619622     -0.743048
  H      -1.517969     -2.832087      0.305142
  H      -1.699132     -1.579104      1.527826
  H      -9.166341      1.916146      7.906704
  H      -8.334792      1.378028      9.382332
  H     -10.094668      1.615038      9.390394
  H     -10.391024     -0.306319      7.799224
  H      -9.545984     -0.839406      9.261612
  H      -7.340717     -0.609452      8.072874
  H      -8.199311     -0.108249      6.594845
  H      -8.709455     -4.335160      6.607473
  H      -6.941384     -5.882731      6.209056
  H      -5.852702     -4.518234      5.926576
  H      -7.775883     -7.197595      4.244813
  H      -8.899617     -5.938662      4.693210
  H      -9.430461     -7.014447      2.446420
  H      -7.977716     -6.270327      1.794174
  H      -9.466385     -4.564275      1.277227
  H     -10.567154     -4.948477      2.598266
  H      -9.379162     -3.661652      4.178472
  H      -9.093136     -2.723449      2.723301
  H      -6.971656     -2.977240      3.859459
  H      -6.907392     -3.927864      2.382164
  H      -5.482500      3.282897      8.943735
  H      -3.836363      3.537476      8.328389
  H      -4.086999      2.705512      9.878494
  H      -5.237466      0.800466      8.659909
  H      -4.973590      1.625215      7.117280
  H      -2.754529      0.640534      9.002968
  H      -2.488456      1.470156      7.449921
  H      -3.536374     -2.392119      6.138365
  H      -0.609782     -2.511374      5.737302
  H      -1.655598     -2.882175      4.364563
  H      -2.863776     -4.198934      7.609224
  H      -1.889668     -5.666696      7.612984
  H      -1.027445     -2.839065      8.356876
  H      -0.863859     -4.341979      9.257073
  H       1.345579     -4.217508      8.519952
  H       0.948064     -3.147554      7.182930
  H       0.432146     -6.171944      7.223394
  H       1.754226     -5.382839      6.365283
  H      -0.302819     -5.961328      4.948241
  H       0.290800     -4.318449      4.789524
  N      -4.679733     -3.145642      4.468995
  H      -5.308784     -2.541249      5.054767
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.154548365987
  N      -3.251232     -3.923892      1.991328
  C      -2.578729     -4.956158      1.181801
  C      -2.125493     -6.133626      2.016061
  N      -3.205794     -6.569640      2.926114
  C      -4.371705     -7.157501      2.248590
  C      -5.567438     -7.001653      3.160287
  N      -5.623193     -5.630283      3.703776
  Mo     -3.957443     -4.534715      3.742934
  N      -2.614265     -5.159052      5.061177
  C      -2.695588     -6.604002      5.338586
  C      -2.681386     -7.409295      4.034955
  H      -3.612276     -6.825400      5.910434
  H      -1.851515     -6.921925      5.966979
  H      -3.290113     -8.317981      4.132280
  H      -1.660022     -7.725377      3.779832
  H      -6.465110     -7.241568      2.578991
  H      -5.524062     -7.731189      3.989904
  H      -4.551183     -6.597590      1.320475
  H      -4.198172     -8.215041      1.984710
  H      -1.682740     -4.551757      0.689411
  H      -3.247479     -5.291049      0.369629
  H      -1.284828     -5.829377      2.653501
  H      -1.789836     -6.965000      1.370608
  C       0.261941      1.405316      4.247462
  C      -0.788493      2.262588      3.543938
  C      -2.170105      2.161893      4.170231
  O      -2.672151      0.798181      4.150918
  C      -3.256903      0.404050      2.984149
  O      -3.487049      1.138142      2.030219
  N      -3.548103     -0.929022      3.047926
  C      -4.289198     -1.597345      2.003531
  C      -3.532828     -2.674201      1.189150
  C      -4.462131     -3.047261     -0.014692
  C      -3.740949     -3.045550     -1.362903
  C      -3.156067     -1.661359     -1.672500
  C      -2.448947     -1.032866     -0.445159
  C      -2.211181     -2.045254      0.681663
  C      -9.254615      1.275555      8.772425
  C      -9.461551     -0.182577      8.361230
  C      -8.298853     -0.670274      7.523741
  O      -8.534041     -2.071091      7.187890
  C      -7.515667     -2.687126      6.556481
  O      -6.453301     -2.119382      6.266860
  N      -7.809041     -3.986405      6.290169
  C      -6.848202     -4.900102      5.708527
  C      -6.980382     -5.147936      4.167801
  C      -8.111672     -6.190156      3.969877
  C      -8.743283     -6.164059      2.575628
  C      -9.495588     -4.838538      2.341612
  C      -8.894244     -3.703178      3.186954
  C      -7.384047     -3.866569      3.374329
  C      -4.578117      2.806886      8.861350
  C      -4.629873      1.459247      8.144450
  C      -3.252135      0.837241      8.020311
  O      -3.405681     -0.429027      7.334783
  C      -2.266420     -0.971508      6.826420
  O      -1.140673     -0.515555      6.969302
  N      -2.584843     -2.104066      6.127819
  C      -1.593880     -2.927092      5.482266
  C      -1.594098     -4.426046      5.862310
  C      -1.843128     -4.597672      7.373971
  C      -0.778996     -3.901942      8.242978
  C       0.651642     -4.041906      7.674129
  C       0.744557     -5.201900      6.684153
  C      -0.181762     -4.987825      5.479185
  H       0.364336      1.691233      5.304851
  H       1.244620      1.510638      3.767032
  H      -0.015426      0.342057      4.225980
  H      -0.865450      1.992521      2.479072
  H      -0.496752      3.325619      3.573566
  H      -2.890683      2.812967      3.657365
  H      -2.139771      2.417757      5.238480
  H      -3.386148     -1.388735      3.938908
  H      -4.577682     -0.811599      1.295151
  H      -5.218734     -2.029724      2.401911
  H      -4.937425     -4.020349      0.181909
  H      -5.287113     -2.317411     -0.061452
  H      -4.439269     -3.347693     -2.158192
  H      -2.937708     -3.799368     -1.359532
  H      -2.460830     -1.742294     -2.521096
  H      -3.969856     -0.997877     -2.004219
  H      -3.033541     -0.189100     -0.053750
  H      -1.477968     -0.609324     -0.739588
  H      -1.526702     -2.818859      0.311549
  H      -1.707265     -1.564846      1.532608
  H      -9.163439      1.930125      7.892800
  H      -8.340694      1.393762      9.373997
  H     -10.099845      1.636716      9.372798
  H     -10.396183     -0.289075      7.788701
  H      -9.555226     -0.820613      9.253960
  H      -7.346386     -0.594899      8.068314
  H      -8.202583     -0.099219      6.587801
  H      -8.708643     -4.327798      6.613802
  H      -6.938386     -5.871710      6.218265
  H      -5.852306     -4.505970      5.930929
  H      -7.772892     -7.193875      4.260566
  H      -8.899077     -5.933602      4.698073
  H      -9.419483     -7.022362      2.453765
  H      -7.965022     -6.278316      1.804567
  H      -9.454285     -4.576871      1.273652
  H     -10.560521     -4.957712      2.591042
  H      -9.380550     -3.664212      4.172539
  H      -9.092774     -2.729458      2.715543
  H      -6.974335     -2.974460      3.860356
  H      -6.902176     -3.928572      2.385659
  H      -5.582915      3.242053      8.950004
  H      -3.949035      3.525548      8.315217
  H      -4.165982      2.704939      9.876432
  H      -5.288654      0.763243      8.688787
  H      -5.056373      1.576635      7.135407
  H      -2.798833      0.656894      9.008390
  H      -2.565589      1.475120      7.444229
  H      -3.549127     -2.410852      6.167056
  H      -0.624812     -2.488870      5.747901
  H      -1.673261     -2.859924      4.377827
  H      -2.844982     -4.217081      7.621814
  H      -1.851697     -5.671961      7.607806
  H      -1.022178     -2.837332      8.360673
  H      -0.826993     -4.343552      9.249370
  H       1.372249     -4.181397      8.492456
  H       0.947294     -3.110122      7.165411
  H       0.478438     -6.142434      7.196261
  H       1.777772     -5.328799      6.327508
  H      -0.289091     -5.934884      4.931647
  H       0.283811     -4.285009      4.768941
  N      -4.680795     -3.142206      4.472351
  H      -5.308902     -2.540055      5.060912
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.154654977590
  N      -3.258566     -3.911999      1.992105
  C      -2.594088     -4.945364      1.177124
  C      -2.130991     -6.121094      2.008297
  N      -3.203115     -6.559889      2.926589
  C      -4.370302     -7.154629      2.257391
  C      -5.561748     -7.000207      3.174902
  N      -5.621963     -5.625622      3.709975
  Mo     -3.958494     -4.526083      3.745667
  N      -2.611061     -5.145837      5.063519
  C      -2.683868     -6.591998      5.337814
  C      -2.668224     -7.395370      4.033357
  H      -3.597652     -6.820507      5.911684
  H      -1.836363     -6.906158      5.963261
  H      -3.269202     -8.309109      4.131519
  H      -1.645025     -7.703182      3.775432
  H      -6.461347     -7.248307      2.600241
  H      -5.508874     -7.724917      4.008113
  H      -4.557138     -6.598974      1.328172
  H      -4.193936     -8.212488      1.996802
  H      -1.703413     -4.541311      0.675202
  H      -3.270796     -5.282467      0.372575
  H      -1.286496     -5.813282      2.638969
  H      -1.797788     -6.952001      1.361182
  C       0.309483      1.280464      4.177095
  C      -0.730867      2.190690      3.527064
  C      -2.097281      2.124420      4.191622
  O      -2.645934      0.778675      4.171641
  C      -3.237554      0.400874      3.002525
  O      -3.447819      1.142317      2.049562
  N      -3.552513     -0.926145      3.061075
  C      -4.294606     -1.584486      2.011035
  C      -3.540350     -2.660354      1.192589
  C      -4.470642     -3.028641     -0.011331
  C      -3.748620     -3.032338     -1.359077
  C      -3.158720     -1.650540     -1.670426
  C      -2.453545     -1.021512     -0.442508
  C      -2.218066     -2.032239      0.686427
  C      -9.279288      1.283018      8.761297
  C      -9.482805     -0.175318      8.348880
  C      -8.315402     -0.661837      7.517461
  O      -8.547653     -2.062982      7.180028
  C      -7.527068     -2.676451      6.549239
  O      -6.464749     -2.106763      6.263154
  N      -7.816063     -3.977213      6.286119
  C      -6.851018     -4.890819      5.711097
  C      -6.981022     -5.146030      4.171299
  C      -8.107831     -6.193466      3.977310
  C      -8.734515     -6.178059      2.580735
  C      -9.491966     -4.857253      2.337110
  C      -8.899289     -3.715074      3.179294
  C      -7.388886     -3.869689      3.371697
  C      -4.629783      2.796630      8.882800
  C      -4.670894      1.443762      8.175509
  C      -3.285709      0.841957      8.034977
  O      -3.430805     -0.431306      7.359990
  C      -2.288952     -0.965404      6.847661
  O      -1.167336     -0.496133      6.980712
  N      -2.599868     -2.103448      6.155783
  C      -1.605447     -2.909839      5.494679
  C      -1.590598     -4.411239      5.862566
  C      -1.825816     -4.594251      7.375028
  C      -0.762056     -3.889673      8.237679
  C       0.665006     -4.009521      7.655456
  C       0.763262     -5.164614      6.660117
  C      -0.177701     -4.959964      5.464863
  H       0.445725      1.527989      5.240270
  H       1.282826      1.372947      3.675437
  H       0.000205      0.226998      4.127767
  H      -0.846830      1.951565      2.458408
  H      -0.401370      3.241971      3.575594
  H      -2.810483      2.805959      3.708958
  H      -2.027578      2.362817      5.262040
  H      -3.401353     -1.390530      3.951576
  H      -4.578610     -0.793592      1.306316
  H      -5.225606     -2.015217      2.407278
  H      -4.952372     -3.998442      0.185968
  H      -5.290622     -2.293463     -0.060209
  H      -4.447538     -3.333758     -2.154040
  H      -2.947514     -3.788394     -1.354273
  H      -2.461266     -1.735318     -2.516781
  H      -3.969565     -0.985401     -2.005972
  H      -3.037965     -0.177058     -0.052282
  H      -1.481640     -0.598993     -0.735354
  H      -1.532387     -2.806300      0.319658
  H      -1.715726     -1.549774      1.537113
  H      -9.182736      1.937368      7.882055
  H      -8.369465      1.401801      9.368882
  H     -10.128771      1.644101      9.355668
  H     -10.414458     -0.282251      7.771596
  H      -9.580812     -0.813313      9.241166
  H      -7.365755     -0.585558      8.066331
  H      -8.215047     -0.090637      6.582101
  H      -8.713303     -4.321247      6.613546
  H      -6.939114     -5.859790      6.225998
  H      -5.856440     -4.492692      5.932590
  H      -7.765954     -7.194066      4.275092
  H      -8.898448     -5.936083      4.701635
  H      -9.406442     -7.039969      2.460870
  H      -7.952547     -6.292857      1.813419
  H      -9.447860     -4.600593      1.268053
  H     -10.557231     -4.980262      2.583141
  H      -9.388056     -3.675398      4.163663
  H      -9.102091     -2.744290      2.703787
  H      -6.985253     -2.973830      3.855704
  H      -6.903659     -3.932662      2.384765
  H      -5.639939      3.216710      8.983288
  H      -4.020284      3.521560      8.322908
  H      -4.201491      2.708472      9.892443
  H      -5.310895      0.741067      8.733471
  H      -5.113346      1.547644      7.171950
  H      -2.814071      0.675925      9.016884
  H      -2.618104      1.485724      7.443507
  H      -3.560386     -2.420864      6.201509
  H      -0.638881     -2.464864      5.758168
  H      -1.691062     -2.832735      4.391234
  H      -2.829372     -4.226320      7.634556
  H      -1.819813     -5.669450      7.604518
  H      -1.018021     -2.828740      8.362666
  H      -0.795150     -4.336658      9.242261
  H       1.394246     -4.143923      8.466888
  H       0.945342     -3.072009      7.148589
  H       0.515542     -6.110225      7.172361
  H       1.794580     -5.276795      6.293270
  H      -0.283101     -5.908630      4.919462
  H       0.273349     -4.253804      4.748658
  N      -4.685029     -3.134144      4.471935
  H      -5.312757     -2.530441      5.059535
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.154740394795
  N      -3.264629     -3.904509      1.991249
  C      -2.610167     -4.940018      1.170905
  C      -2.136444     -6.114203      1.998327
  N      -3.198831     -6.555004      2.927338
  C      -4.369388     -7.155666      2.269549
  C      -5.553932     -7.000745      3.195902
  N      -5.617067     -5.622160      3.720629
  Mo     -3.955052     -4.520179      3.748055
  N      -2.601457     -5.136808      5.063537
  C      -2.669769     -6.583730      5.336096
  C      -2.651786     -7.385713      4.031440
  H      -3.582149     -6.816799      5.910494
  H      -1.820635     -6.895509      5.960639
  H      -3.243403     -8.305559      4.130893
  H      -1.626478     -7.683710      3.770333
  H      -6.457074     -7.257777      2.631045
  H      -5.488958     -7.718826      4.034090
  H      -4.565007     -6.604340      1.339586
  H      -4.192208     -8.214238      2.012317
  H      -1.724890     -4.537041      0.658607
  H      -3.296149     -5.278920      0.374978
  H      -1.286349     -5.803867      2.620011
  H      -1.808040     -6.944745      1.348251
  C       0.345133      1.188281      4.113902
  C      -0.686753      2.146821      3.522889
  C      -2.039021      2.092715      4.217503
  O      -2.617188      0.759928      4.188283
  C      -3.219769      0.399684      3.019127
  O      -3.422170      1.149871      2.071393
  N      -3.548544     -0.923675      3.070853
  C      -4.295141     -1.574532      2.019507
  C      -3.547443     -2.650718      1.195126
  C      -4.484982     -3.012431     -0.004349
  C      -3.768869     -3.021362     -1.355268
  C      -3.171357     -1.643439     -1.670491
  C      -2.463923     -1.014551     -0.444310
  C      -2.225731     -2.025075      0.684513
  C      -9.290619      1.318953      8.715970
  C      -9.490382     -0.142811      8.313727
  C      -8.314388     -0.637886      7.499760
  O      -8.547127     -2.041267      7.170179
  C      -7.526651     -2.657028      6.541485
  O      -6.466012     -2.086812      6.252249
  N      -7.813548     -3.960388      6.287595
  C      -6.847806     -4.877577      5.718065
  C      -6.977119     -5.142079      4.179772
  C      -8.102409     -6.191774      3.992050
  C      -8.728319     -6.185211      2.594927
  C      -9.486961     -4.866667      2.343168
  C      -8.896337     -3.719068      3.179229
  C      -7.385803     -3.870614      3.372882
  C      -4.707909      2.749731      8.925136
  C      -4.731006      1.398628      8.213648
  C      -3.334682      0.829941      8.046531
  O      -3.462600     -0.444804      7.370240
  C      -2.313381     -0.962928      6.856823
  O      -1.198263     -0.478172      6.989906
  N      -2.608973     -2.108126      6.170872
  C      -1.606769     -2.898240      5.502516
  C      -1.579881     -4.401336      5.860437
  C      -1.803801     -4.594034      7.373370
  C      -0.739702     -3.883682      8.231494
  C       0.684327     -3.988981      7.639473
  C       0.785348     -5.138908      6.638484
  C      -0.166838     -4.940041      5.450930
  H       0.500535      1.381196      5.185764
  H       1.312724      1.289099      3.602746
  H       0.017378      0.143602      4.017192
  H      -0.830686      1.951063      2.448846
  H      -0.329651      3.187172      3.603359
  H      -2.749292      2.798691      3.766433
  H      -1.938289      2.305908      5.290734
  H      -3.397338     -1.394438      3.958624
  H      -4.576935     -0.779268      1.318515
  H      -5.226070     -2.002695      2.417926
  H      -4.973301     -3.978541      0.194968
  H      -5.299413     -2.270924     -0.050038
  H      -4.473522     -3.319099     -2.146527
  H      -2.972013     -3.781828     -1.354197
  H      -2.473175     -1.735177     -2.515581
  H      -3.977633     -0.974552     -2.009456
  H      -3.047579     -0.170441     -0.052009
  H      -1.492792     -0.591501     -0.739052
  H      -1.542072     -2.800329      0.316739
  H      -1.719838     -1.541927      1.532588
  H      -9.184342      1.965640      7.832170
  H      -8.387608      1.442824      9.332619
  H     -10.146699      1.685449      9.297448
  H     -10.415450     -0.253729      7.726664
  H      -9.599569     -0.772723      9.210425
  H      -7.371035     -0.560723      8.059086
  H      -8.201099     -0.073467      6.561936
  H      -8.709120     -4.303864      6.619957
  H      -6.936957     -5.843250      6.238848
  H      -5.852950     -4.478900      5.937557
  H      -7.759251     -7.190314      4.295652
  H      -8.893620     -5.931962      4.714840
  H      -9.399478     -7.048341      2.479422
  H      -7.945582     -6.303716      1.829000
  H      -9.442465     -4.616120      1.272656
  H     -10.552260     -4.989560      2.589228
  H      -9.385130     -3.675637      4.163536
  H      -9.100865     -2.751047      2.698867
  H      -6.983104     -2.971814      3.852145
  H      -6.899982     -3.938339      2.386504
  H      -5.725169      3.147328      9.044304
  H      -4.124249      3.490012      8.357824
  H      -4.260757      2.668236      9.927109
  H      -5.345444      0.679759      8.779819
  H      -5.192803      1.496052      7.218255
  H      -2.840472      0.672724      9.018673
  H      -2.693789      1.490619      7.444012
  H      -3.565224     -2.438172      6.215550
  H      -0.644263     -2.446567      5.770016
  H      -1.691006     -2.812609      4.399669
  H      -2.808165     -4.236163      7.643234
  H      -1.786946     -5.669940      7.598761
  H      -1.005060     -2.825758      8.362585
  H      -0.762154     -4.335096      9.234442
  H       1.419670     -4.121666      8.445641
  H       0.954383     -3.046809      7.135687
  H       0.550458     -6.088481      7.149513
  H       1.814984     -5.240458      6.263786
  H      -0.271540     -5.889833      4.907316
  H       0.272886     -4.231654      4.729870
  N      -4.682062     -3.128544      4.472999
  H      -5.308011     -2.520986      5.058254
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.154799197036
  N      -3.276017     -3.895487      1.993302
  C      -2.627814     -4.931905      1.169554
  C      -2.142797     -6.103087      1.994438
  N      -3.196267     -6.547519      2.932263
  C      -4.368043     -7.155475      2.283563
  C      -5.546802     -7.001884      3.216881
  N      -5.616074     -5.619609      3.731011
  Mo     -3.958106     -4.511864      3.752812
  N      -2.599649     -5.123640      5.067461
  C      -2.664787     -6.571145      5.339247
  C      -2.637745     -7.372290      4.034810
  H      -3.578570     -6.807434      5.910137
  H      -1.817276     -6.880391      5.967393
  H      -3.216420     -8.300577      4.134139
  H      -1.608762     -7.656286      3.772699
  H      -6.452293     -7.270196      2.661094
  H      -5.469619     -7.712239      4.060786
  H      -4.571540     -6.608233      1.352881
  H      -4.188159     -8.214357      2.029338
  H      -1.747636     -4.528112      0.648875
  H      -3.320747     -5.273486      0.380752
  H      -1.288673     -5.788976      2.608389
  H      -1.816669     -6.932622      1.341717
  C       0.377157      1.103247      4.072318
  C      -0.634438      2.101280      3.512383
  C      -1.980770      2.070459      4.219787
  O      -2.588084      0.751373      4.191923
  C      -3.198067      0.401134      3.023965
  O      -3.392800      1.154367      2.077304
  N      -3.546606     -0.917359      3.077428
  C      -4.298851     -1.561416      2.026382
  C      -3.558248     -2.640108      1.199400
  C      -4.501342     -2.996901      0.003044
  C      -3.788879     -3.012824     -1.349866
  C      -3.181793     -1.639912     -1.669992
  C      -2.476243     -1.008390     -0.444604
  C      -2.236244     -2.017616      0.685194
  C      -9.365560      1.327042      8.659078
  C      -9.547206     -0.140032      8.267531
  C      -8.353264     -0.634990      7.480077
  O      -8.573227     -2.042152      7.157939
  C      -7.546611     -2.653652      6.535353
  O      -6.491143     -2.076535      6.240555
  N      -7.824480     -3.960578      6.289164
  C      -6.852863     -4.874370      5.724397
  C      -6.978135     -5.142512      4.186917
  C      -8.099315     -6.196020      3.999183
  C      -8.720989     -6.195176      2.600088
  C      -9.482587     -4.879432      2.342394
  C      -8.898810     -3.728105      3.178036
  C      -7.388307     -3.873959      3.376315
  C      -4.705356      2.729020      8.992036
  C      -4.728230      1.380028      8.276341
  C      -3.328657      0.837154      8.061506
  O      -3.457134     -0.437043      7.384242
  C      -2.309766     -0.950281      6.861890
  O      -1.196866     -0.456808      6.979975
  N      -2.605084     -2.101458      6.185709
  C      -1.605670     -2.884451      5.505082
  C      -1.572946     -4.387776      5.858026
  C      -1.782960     -4.583911      7.372558
  C      -0.713605     -3.870974      8.222506
  C       0.705939     -3.972158      7.619441
  C       0.801407     -5.119294      6.614815
  C      -0.162152     -4.922496      5.435840
  H       0.537673      1.259147      5.149260
  H       1.346038      1.200845      3.562976
  H       0.028795      0.068546      3.942561
  H      -0.790985      1.933018      2.435564
  H      -0.248640      3.129657      3.612699
  H      -2.680489      2.794520      3.780515
  H      -1.863446      2.273795      5.293233
  H      -3.396775     -1.391002      3.963713
  H      -4.575022     -0.762743      1.326918
  H      -5.232107     -1.983815      2.425268
  H      -4.996715     -3.958959      0.204492
  H      -5.310295     -2.249294     -0.041288
  H      -4.498178     -3.307037     -2.138347
  H      -2.997197     -3.778533     -1.350176
  H      -2.479596     -1.741707     -2.510711
  H      -3.981389     -0.967425     -2.017438
  H      -3.061948     -0.165415     -0.052672
  H      -1.506281     -0.582706     -0.739540
  H      -1.554541     -2.794531      0.317210
  H      -1.727486     -1.533592      1.531012
  H      -9.250092      1.966287      7.771013
  H      -8.473966      1.464314      9.289374
  H     -10.234257      1.691818      9.222699
  H     -10.460321     -0.263378      7.664421
  H      -9.668782     -0.761767      9.168303
  H      -7.421459     -0.549850      8.057296
  H      -8.224089     -0.077002      6.540593
  H      -8.718283     -4.307924      6.622072
  H      -6.939294     -5.839214      6.247189
  H      -5.860089     -4.471459      5.945233
  H      -7.753694     -7.192808      4.306264
  H      -8.893245     -5.937302      4.719419
  H      -9.389549     -7.060374      2.484713
  H      -7.935317     -6.313810      1.837196
  H      -9.434847     -4.631278      1.271434
  H     -10.548458     -5.005032      2.584789
  H      -9.390727     -3.685047      4.160824
  H      -9.105695     -2.761713      2.695319
  H      -6.989546     -2.972937      3.854785
  H      -6.899496     -3.942235      2.391447
  H      -5.724701      3.109552      9.144909
  H      -4.152276      3.480891      8.409528
  H      -4.225455      2.651866      9.979087
  H      -5.310934      0.648599      8.859116
  H      -5.223855      1.473292      7.296901
  H      -2.799416      0.685137      9.015813
  H      -2.720646      1.511794      7.440980
  H      -3.559901     -2.436674      6.237027
  H      -0.641973     -2.431818      5.767608
  H      -1.696791     -2.794440      4.403269
  H      -2.785826     -4.230244      7.653062
  H      -1.760476     -5.659896      7.596701
  H      -0.981847     -2.814133      8.356515
  H      -0.727231     -4.323272      9.225299
  H       1.447494     -4.106248      8.419729
  H       0.971317     -3.028108      7.116669
  H       0.573499     -6.070386      7.126113
  H       1.828142     -5.217146      6.231126
  H      -0.270012     -5.873140      4.894621
  H       0.268278     -4.213918      4.709259
  N      -4.687504     -3.121300      4.477482
  H      -5.314336     -2.513390      5.061678
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.154859010067
  N      -3.286669     -3.894260      1.984704
  C      -2.648666     -4.935986      1.160367
  C      -2.150974     -6.100072      1.986897
  N      -3.194011     -6.543097      2.937560
  C      -4.368462     -7.161405      2.303447
  C      -5.539742     -7.003501      3.244876
  N      -5.615636     -5.614026      3.738344
  Mo     -3.960592     -4.502459      3.749499
  N      -2.599504     -5.104790      5.067651
  C      -2.662306     -6.551966      5.342932
  C      -2.621884     -7.356469      4.041637
  H      -3.579384     -6.788886      5.908092
  H      -1.818599     -6.856883      5.978525
  H      -3.184296     -8.294576      4.144591
  H      -1.588631     -7.623750      3.779409
  H      -6.448077     -7.288688      2.702460
  H      -5.447823     -7.698813      4.099874
  H      -4.581411     -6.623235      1.369635
  H      -4.186733     -8.221866      2.057259
  H      -1.775493     -4.534627      0.625988
  H      -3.351829     -5.282887      0.383016
  H      -1.291346     -5.780616      2.590027
  H      -1.829119     -6.931476      1.334181
  C       0.402926      1.036440      4.059194
  C      -0.583596      2.061829      3.503124
  C      -1.934206      2.052226      4.201811
  O      -2.560063      0.742894      4.173728
  C      -3.169621      0.398523      3.004679
  O      -3.354730      1.151642      2.056561
  N      -3.543326     -0.913761      3.064785
  C      -4.297221     -1.552507      2.012707
  C      -3.563100     -2.638215      1.189693
  C      -4.509556     -2.990991     -0.005405
  C      -3.797096     -3.018578     -1.358279
  C      -3.176158     -1.653172     -1.685093
  C      -2.476330     -1.016102     -0.459714
  C      -2.238167     -2.021923      0.673458
  C      -9.336173      1.362325      8.651152
  C      -9.524112     -0.103969      8.259480
  C      -8.327416     -0.608466      7.482200
  O      -8.557511     -2.013414      7.157472
  C      -7.538950     -2.627996      6.525211
  O      -6.483194     -2.055453      6.224629
  N      -7.820328     -3.936459      6.289310
  C      -6.852832     -4.856036      5.726564
  C      -6.978672     -5.135511      4.191131
  C      -8.098790     -6.190924      4.011538
  C      -8.716858     -6.204156      2.610933
  C      -9.478556     -4.891151      2.339074
  C      -8.899233     -3.732266      3.167329
  C      -7.388811     -3.873739      3.370060
  C      -4.806077      2.646782      9.079445
  C      -4.803306      1.310919      8.338448
  C      -3.392519      0.819603      8.080138
  O      -3.496362     -0.443757      7.379812
  C      -2.337486     -0.936471      6.863111
  O      -1.232807     -0.427822      6.989922
  N      -2.614702     -2.089482      6.181482
  C      -1.606953     -2.862854      5.502912
  C      -1.569093     -4.366291      5.852024
  C      -1.768303     -4.564183      7.367691
  C      -0.695937     -3.848035      8.211295
  C       0.720708     -3.947901      7.601520
  C       0.811748     -5.092507      6.593905
  C      -0.159889     -4.897179      5.420902
  H       0.550471      1.169504      5.140827
  H       1.380520      1.128153      3.565646
  H       0.040665      0.009691      3.904120
  H      -0.733815      1.908206      2.423323
  H      -0.176497      3.080474      3.617480
  H      -2.620280      2.786006      3.756396
  H      -1.819389      2.255763      5.275414
  H      -3.400806     -1.386783      3.951972
  H      -4.560913     -0.752307      1.310221
  H      -5.237217     -1.964899      2.406350
  H      -5.014820     -3.947344      0.198611
  H      -5.311529     -2.235886     -0.051537
  H      -4.509532     -3.308882     -2.145433
  H      -3.013071     -3.791870     -1.355447
  H      -2.466662     -1.769714     -2.517894
  H      -3.965824     -0.976630     -2.046868
  H      -3.065730     -0.173695     -0.071988
  H      -1.507003     -0.587878     -0.753016
  H      -1.558701     -2.802143      0.308130
  H      -1.727742     -1.536407      1.517444
  H      -9.214222      2.000870      7.763476
  H      -8.446315      1.495539      9.284882
  H     -10.205263      1.731249      9.211490
  H     -10.432726     -0.222233      7.648577
  H      -9.657276     -0.723799      9.159880
  H      -7.400778     -0.534254      8.069660
  H      -8.182868     -0.050107      6.545325
  H      -8.714709     -4.279111      6.625309
  H      -6.942511     -5.817667      6.254850
  H      -5.858540     -4.455521      5.944665
  H      -7.754140     -7.184574      4.329793
  H      -8.894132     -5.924527      4.727480
  H      -9.384863     -7.070607      2.501979
  H      -7.928901     -6.329934      1.851481
  H      -9.426842     -4.652067      1.266218
  H     -10.545261     -5.015709      2.578419
  H      -9.394078     -3.682484      4.148312
  H      -9.106741     -2.770192      2.676224
  H      -6.992568     -2.968278      3.842018
  H      -6.898287     -3.948876      2.386471
  H      -5.832739      2.992835      9.262317
  H      -4.289494      3.426056      8.499479
  H      -4.301711      2.565970     10.053944
  H      -5.347628      0.550745      8.921285
  H      -5.325947      1.407061      7.373292
  H      -2.835871      0.664849      9.018247
  H      -2.823230      1.528036      7.460520
  H      -3.566726     -2.434491      6.223574
  H      -0.646081     -2.407378      5.771412
  H      -1.693350     -2.771246      4.400961
  H      -2.770605     -4.214300      7.655128
  H      -1.740969     -5.640143      7.591401
  H      -0.965840     -2.791664      8.345387
  H      -0.704896     -4.299278      9.214674
  H       1.466041     -4.084373      8.398009
  H       0.984445     -3.002645      7.100204
  H       0.586925     -6.044650      7.104171
  H       1.836310     -5.187981      6.203872
  H      -0.269476     -5.849373      4.882881
  H       0.262822     -4.189083      4.689184
  N      -4.691352     -3.109785      4.468927
  H      -5.321381     -2.499139      5.047287
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.154937064789
  N      -3.287908     -3.881490      1.992903
  C      -2.655411     -4.920939      1.161252
  C      -2.148656     -6.085167      1.981843
  N      -3.183971     -6.533435      2.938507
  C      -4.359199     -7.155559      2.309581
  C      -5.526688     -7.001969      3.256177
  N      -5.608435     -5.610816      3.744713
  Mo     -3.956353     -4.495698      3.757605
  N      -2.594718     -5.101067      5.074902
  C      -2.658830     -6.549310      5.343545
  C      -2.602914     -7.345910      4.038678
  H      -3.581960     -6.789444      5.897367
  H      -1.822163     -6.857188      5.986737
  H      -3.150689     -8.293436      4.135066
  H      -1.565221     -7.595209      3.777006
  H      -6.435479     -7.296143      2.719989
  H      -5.425567     -7.692437      4.113857
  H      -4.578198     -6.617647      1.377076
  H      -4.174590     -8.215150      2.062081
  H      -1.787758     -4.517302      0.620022
  H      -3.365028     -5.266739      0.389415
  H      -1.285569     -5.764821      2.579516
  H      -1.828940     -6.913734      1.324532
  C       0.423730      0.994191      4.016186
  C      -0.551663      2.037114      3.471752
  C      -1.894322      2.049759      4.185357
  O      -2.535522      0.747927      4.171258
  C      -3.161595      0.405499      3.010804
  O      -3.349642      1.156435      2.061554
  N      -3.544674     -0.904164      3.078346
  C      -4.304505     -1.542964      2.031050
  C      -3.572309     -2.625482      1.201352
  C      -4.525354     -2.980266      0.011501
  C      -3.820470     -3.011852     -1.345335
  C      -3.199668     -1.648281     -1.680571
  C      -2.503331     -1.002181     -0.458130
  C      -2.252765     -2.004510      0.675109
  C      -9.403409      1.356673      8.613258
  C      -9.574526     -0.113909      8.230231
  C      -8.364760     -0.613993      7.470430
  O      -8.580162     -2.021856      7.150688
  C      -7.554577     -2.629663      6.522622
  O      -6.504928     -2.048566      6.216305
  N      -7.825328     -3.940792      6.290527
  C      -6.851577     -4.854344      5.730193
  C      -6.972936     -5.133427      4.194629
  C      -8.093536     -6.187753      4.011822
  C      -8.708014     -6.200515      2.609728
  C      -9.467933     -4.886597      2.336307
  C      -8.890926     -3.729022      3.168118
  C      -7.381013     -3.870789      3.373764
  C      -4.788031      2.636749      9.110729
  C      -4.790756      1.301100      8.369095
  C      -3.382636      0.829311      8.064740
  O      -3.490270     -0.433504      7.364516
  C      -2.329584     -0.931467      6.857045
  O      -1.223951     -0.428520      6.995985
  N      -2.603459     -2.087359      6.178264
  C      -1.593134     -2.864801      5.508014
  C      -1.561496     -4.367700      5.860082
  C      -1.762480     -4.561768      7.375780
  C      -0.687046     -3.849977      8.218535
  C       0.730097     -3.963015      7.611695
  C       0.813705     -5.108725      6.604507
  C      -0.154805     -4.906085      5.430398
  H       0.581837      1.119642      5.097277
  H       1.398769      1.072986      3.515373
  H       0.045015     -0.026240      3.858848
  H      -0.715972      1.886137      2.393659
  H      -0.125516      3.048361      3.581690
  H      -2.575593      2.788812      3.741301
  H      -1.765394      2.260462      5.255900
  H      -3.393843     -1.377982      3.962999
  H      -4.575859     -0.743381      1.331024
  H      -5.241071     -1.959048      2.429949
  H      -5.030293     -3.935822      0.220211
  H      -5.327179     -2.224835     -0.031537
  H      -4.537320     -3.303971     -2.127754
  H      -3.037477     -3.786057     -1.344133
  H      -2.487751     -1.771230     -2.510416
  H      -3.988066     -0.974270     -2.049555
  H      -3.100397     -0.165638     -0.069683
  H      -1.539807     -0.563550     -0.754868
  H      -1.572527     -2.782296      0.305806
  H      -1.738557     -1.516068      1.515131
  H      -9.280755      1.990500      7.722338
  H      -8.519679      1.502683      9.252701
  H     -10.280105      1.720803      9.164796
  H     -10.474813     -0.244565      7.609606
  H      -9.712664     -0.728441      9.133507
  H      -7.446518     -0.530759      8.070072
  H      -8.211837     -0.059389      6.532650
  H      -8.718900     -4.288529      6.623598
  H      -6.938202     -5.816714      6.257785
  H      -5.859823     -4.449479      5.951374
  H      -7.751533     -7.181536      4.332047
  H      -8.890497     -5.919379      4.725260
  H      -9.376446     -7.066370      2.499166
  H      -7.918376     -6.326784      1.852067
  H      -9.411656     -4.646277      1.263984
  H     -10.535634     -5.010609      2.571153
  H      -9.388346     -3.680620      4.147838
  H      -9.097282     -2.766313      2.677811
  H      -6.985528     -2.965905      3.847648
  H      -6.888656     -3.945234      2.391054
  H      -5.812885      2.969345      9.325638
  H      -4.299781      3.422669      8.515382
  H      -4.252600      2.561920     10.068998
  H      -5.304868      0.533406      8.969219
  H      -5.346486      1.390857      7.421895
  H      -2.794350      0.680740      8.984227
  H      -2.844350      1.548186      7.428950
  H      -3.556044     -2.430300      6.212919
  H      -0.632316     -2.411249      5.779227
  H      -1.675107     -2.777983      4.405241
  H      -2.763220     -4.205516      7.661302
  H      -1.741131     -5.637509      7.601356
  H      -0.949605     -2.791109      8.347690
  H      -0.701796     -4.296848      9.223712
  H       1.472602     -4.105949      8.409736
  H       1.003719     -3.020406      7.110672
  H       0.579948     -6.058927      7.114265
  H       1.837911     -5.212189      6.215861
  H      -0.269135     -5.857018      4.890951
  H       0.272608     -4.199377      4.700100
  N      -4.688915     -3.108111      4.485708
  H      -5.319633     -2.499348      5.065988
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.155018426478
  N      -3.298834     -3.867113      1.996854
  C      -2.675989     -4.906251      1.156584
  C      -2.154719     -6.066684      1.972919
  N      -3.178134     -6.519026      2.940274
  C      -4.352815     -7.153220      2.321774
  C      -5.515665     -7.003926      3.274568
  N      -5.608061     -5.608743      3.750026
  Mo     -3.961179     -4.485881      3.762633
  N      -2.597320     -5.083674      5.080510
  C      -2.651641     -6.532920      5.345136
  C      -2.582649     -7.324657      4.038453
  H      -3.576296     -6.781113      5.892875
  H      -1.816553     -6.837393      5.991771
  H      -3.112787     -8.282477      4.132817
  H      -1.540832     -7.553539      3.775224
  H      -6.424473     -7.314045      2.747773
  H      -5.401425     -7.684897      4.138136
  H      -4.582246     -6.621618      1.388136
  H      -4.160644     -8.212292      2.078007
  H      -1.818387     -4.501419      0.600905
  H      -3.396239     -5.254872      0.396064
  H      -1.287448     -5.740279      2.561448
  H      -1.836587     -6.894453      1.313890
  C       0.473772      0.862514      3.992717
  C      -0.463935      1.941148      3.450521
  C      -1.797234      2.011776      4.178636
  O      -2.485242      0.733495      4.180402
  C      -3.124290      0.402358      3.023753
  O      -3.294096      1.153564      2.071013
  N      -3.541632     -0.896342      3.097515
  C      -4.306891     -1.524358      2.047876
  C      -3.583009     -2.607677      1.210533
  C      -4.543207     -2.955432      0.023979
  C      -3.843485     -2.998076     -1.335278
  C      -3.213041     -1.640955     -1.678222
  C      -2.515019     -0.991909     -0.458214
  C      -2.263728     -1.990898      0.677346
  C      -9.428756      1.342694      8.620489
  C      -9.602063     -0.126404      8.233210
  C      -8.391709     -0.624872      7.473331
  O      -8.604379     -2.031643      7.148909
  C      -7.574133     -2.637107      6.525718
  O      -6.524369     -2.053397      6.223318
  N      -7.841962     -3.947173      6.286544
  C      -6.863002     -4.857446      5.730805
  C      -6.975474     -5.135655      4.194163
  C      -8.091933     -6.193439      4.005622
  C      -8.694209     -6.211453      2.598625
  C      -9.457859     -4.901060      2.317682
  C      -8.894481     -3.741260      3.155850
  C      -7.385380     -3.874035      3.372139
  C      -4.822473      2.636959      9.130279
  C      -4.819920      1.296551      8.397439
  C      -3.412422      0.848483      8.055256
  O      -3.516368     -0.419038      7.363989
  C      -2.352444     -0.916077      6.863432
  O      -1.248961     -0.409889      7.006609
  N      -2.619807     -2.072461      6.182919
  C      -1.606565     -2.843635      5.510152
  C      -1.562870     -4.346913      5.860410
  C      -1.751759     -4.543667      7.377340
  C      -0.677422     -3.821071      8.211469
  C       0.736826     -3.923289      7.595048
  C       0.823583     -5.068169      6.586867
  C      -0.155327     -4.873791      5.420302
  H       0.650267      0.989897      5.070924
  H       1.444693      0.893823      3.478780
  H       0.048697     -0.141275      3.848935
  H      -0.648006      1.788199      2.375939
  H       0.004853      2.934667      3.546859
  H      -2.454670      2.771591      3.734021
  H      -1.649585      2.228859      5.245267
  H      -3.399992     -1.372186      3.982883
  H      -4.576688     -0.721213      1.351346
  H      -5.244901     -1.937687      2.446032
  H      -5.057202     -3.905176      0.237207
  H      -5.337602     -2.192091     -0.018491
  H      -4.564640     -3.287903     -2.114547
  H      -3.067151     -3.778863     -1.332686
  H      -2.500948     -1.773358     -2.506422
  H      -3.996759     -0.964125     -2.051987
  H      -3.111101     -0.154190     -0.071366
  H      -1.552039     -0.553898     -0.757545
  H      -1.586308     -2.771038      0.307552
  H      -1.745233     -1.502641      1.514937
  H      -9.306489      1.979254      7.731513
  H      -8.543601      1.485346      9.258732
  H     -10.303763      1.706183      9.175089
  H     -10.502035     -0.254257      7.611557
  H      -9.741237     -0.743673      9.134512
  H      -7.474461     -0.542101      8.074629
  H      -8.238030     -0.067819      6.537055
  H      -8.736465     -4.297557      6.614506
  H      -6.949887     -5.820667      6.256901
  H      -5.873544     -4.450089      5.957956
  H      -7.750558     -7.185110      4.332786
  H      -8.895283     -5.923210      4.711137
  H      -9.357511     -7.080645      2.483717
  H      -7.897391     -6.334738      1.847923
  H      -9.391836     -4.659735      1.246168
  H     -10.527238     -5.030228      2.541680
  H      -9.399188     -3.697325      4.132013
  H      -9.103009     -2.779111      2.665380
  H      -6.999560     -2.967454      3.850838
  H      -6.885659     -3.943654      2.392909
  H      -5.847505      2.950448      9.371361
  H      -4.366561      3.428034      8.516428
  H      -4.259369      2.578659     10.073720
  H      -5.300857      0.522941      9.017566
  H      -5.405379      1.368951      7.466906
  H      -2.796135      0.716388      8.958565
  H      -2.906097      1.574457      7.400540
  H      -3.569659     -2.421582      6.220878
  H      -0.647687     -2.383416      5.775655
  H      -1.696516     -2.759662      4.407367
  H      -2.753976     -4.196061      7.668501
  H      -1.718356     -5.619180      7.602801
  H      -0.947537     -2.763931      8.339558
  H      -0.681597     -4.265230      9.217847
  H       1.485862     -4.060420      8.388008
  H       0.999911     -2.978541      7.092426
  H       0.602742     -6.020891      7.097810
  H       1.845694     -5.161637      6.190453
  H      -0.265166     -5.825121      4.880844
  H       0.260335     -4.162592      4.687503
  N      -4.700478     -3.102122      4.491353
  H      -5.336503     -2.496065      5.069321
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.155064611295
  N      -3.311088     -3.848706      1.998424
  C      -2.698871     -4.887320      1.148410
  C      -2.159070     -6.043922      1.957979
  N      -3.166735     -6.502296      2.938912
  C      -4.341883     -7.149127      2.333969
  C      -5.497137     -7.005367      3.296619
  N      -5.602092     -5.605707      3.756861
  Mo     -3.962281     -4.473315      3.766477
  N      -2.594570     -5.065402      5.083554
  C      -2.644817     -6.516210      5.342230
  C      -2.553147     -7.299615      4.033424
  H      -3.576331     -6.772394      5.874586
  H      -1.818113     -6.819346      5.999986
  H      -3.057585     -8.272110      4.120703
  H      -1.504846     -7.498164      3.771925
  H      -6.407281     -7.334036      2.783755
  H      -5.363708     -7.674395      4.166716
  H      -4.584206     -6.622791      1.400667
  H      -4.142324     -8.207388      2.092704
  H      -1.853397     -4.479868      0.576644
  H      -3.431138     -5.240007      0.401521
  H      -1.286247     -5.710285      2.534217
  H      -1.843802     -6.870146      1.295749
  C       0.501351      0.743900      3.982140
  C      -0.398809      1.857650      3.447334
  C      -1.726028      1.975830      4.181890
  O      -2.455360      0.719991      4.189884
  C      -3.110195      0.403838      3.037575
  O      -3.271508      1.159494      2.086549
  N      -3.552920     -0.885569      3.113687
  C      -4.321437     -1.506640      2.062710
  C      -3.602627     -2.587603      1.216757
  C      -4.572772     -2.931315      0.037360
  C      -3.883285     -2.984113     -1.326743
  C      -3.244298     -1.633392     -1.680541
  C      -2.549000     -0.976025     -0.463826
  C      -2.287905     -1.970010      0.673564
  C      -9.463599      1.341366      8.602930
  C      -9.634065     -0.128145      8.216358
  C      -8.416039     -0.628391      7.470059
  O      -8.626743     -2.034913      7.142718
  C      -7.592118     -2.637970      6.524412
  O      -6.540719     -2.052141      6.233796
  N      -7.854732     -3.948446      6.281641
  C      -6.869967     -4.856540      5.731642
  C      -6.973204     -5.138827      4.194514
  C      -8.082562     -6.203044      4.002776
  C      -8.667580     -6.233646      2.589024
  C      -9.436494     -4.929580      2.292130
  C      -8.893130     -3.762841      3.133931
  C      -7.385387     -3.881776      3.366361
  C      -4.819516      2.639967      9.157950
  C      -4.819188      1.297263      8.429299
  C      -3.416601      0.875296      8.034835
  O      -3.520809     -0.395381      7.348365
  C      -2.351806     -0.902799      6.869181
  O      -1.247359     -0.403803      7.031230
  N      -2.615292     -2.054679      6.180094
  C      -1.599054     -2.826360      5.513285
  C      -1.558315     -4.330457      5.862531
  C      -1.749188     -4.526511      7.379050
  C      -0.675267     -3.803145      8.212636
  C       0.740335     -3.911603      7.599849
  C       0.825410     -5.056369      6.591156
  C      -0.150957     -4.858100      5.423169
  H       0.685068      0.859685      5.060669
  H       1.471376      0.742318      3.465519
  H       0.039657     -0.242768      3.833727
  H      -0.594519      1.712894      2.373649
  H       0.107590      2.832607      3.542559
  H      -2.359688      2.755271      3.737158
  H      -1.567310      2.191785      5.247035
  H      -3.411912     -1.365514      3.997334
  H      -4.594502     -0.700813      1.370311
  H      -5.257811     -1.921228      2.462668
  H      -5.092752     -3.876272      0.257877
  H      -5.361287     -2.161841     -0.002051
  H      -4.611747     -3.272301     -2.099727
  H      -3.112986     -3.770764     -1.326182
  H      -2.528969     -1.777886     -2.503897
  H      -4.022372     -0.955883     -2.064559
  H      -3.150852     -0.142173     -0.077475
  H      -1.590610     -0.530273     -0.766433
  H      -1.610860     -2.749709      0.301829
  H      -1.764609     -1.478920      1.506454
  H      -9.336250      1.976946      7.714002
  H      -8.582188      1.484856      9.246145
  H     -10.341747      1.705314      9.152227
  H     -10.527600     -0.256279      7.585522
  H      -9.783125     -0.743905      9.117134
  H      -7.505528     -0.546316      8.081642
  H      -8.251388     -0.071396      6.535696
  H      -8.750764     -4.301166      6.603002
  H      -6.955906     -5.819071      6.259088
  H      -5.883003     -4.445088      5.962968
  H      -7.740484     -7.190459      4.342031
  H      -8.894801     -5.930540      4.697077
  H      -9.323672     -7.107896      2.471162
  H      -7.860429     -6.355793      1.849156
  H      -9.356947     -4.691232      1.220887
  H     -10.507974     -5.065638      2.501440
  H      -9.408328     -3.721631      4.104785
  H      -9.105093     -2.803636      2.639239
  H      -7.012413     -2.971195      3.847759
  H      -6.875413     -3.948850      2.392242
  H      -5.840916      2.935200      9.434817
  H      -4.400815      3.437025      8.525615
  H      -4.221832      2.595319     10.080562
  H      -5.261349      0.516578      9.069721
  H      -5.441724      1.355654      7.522221
  H      -2.763774      0.759078      8.913915
  H      -2.951018      1.609829      7.358899
  H      -3.566140     -2.400504      6.205317
  H      -0.641588     -2.366547      5.784071
  H      -1.683709     -2.742343      4.410011
  H      -2.751579     -4.177814      7.668292
  H      -1.716294     -5.601915      7.605474
  H      -0.942788     -2.744567      8.334673
  H      -0.683066     -4.242056      9.221270
  H       1.486912     -4.051952      8.394480
  H       1.008486     -2.967863      7.097923
  H       0.601189     -6.008902      7.101032
  H       1.847919     -5.152394      6.196432
  H      -0.260612     -5.807397      4.880320
  H       0.267110     -4.145062      4.693506
  N      -4.707291     -3.096547      4.501480
  H      -5.349055     -2.495914      5.078329
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.155094821523
  N      -3.317540     -3.846329      2.001814
  C      -2.715543     -4.886370      1.146154
  C      -2.167694     -6.042015      1.951575
  N      -3.167962     -6.501471      2.939618
  C      -4.344460     -7.153172      2.341949
  C      -5.495254     -7.009662      3.309857
  N      -5.602738     -5.608171      3.764015
  Mo     -3.963989     -4.474361      3.770727
  N      -2.593820     -5.063042      5.085127
  C      -2.636398     -6.514707      5.341251
  C      -2.545545     -7.296033      4.031426
  H      -3.564575     -6.776412      5.876827
  H      -1.805622     -6.814492      5.995583
  H      -3.043541     -8.271872      4.119251
  H      -1.496870     -7.487377      3.765893
  H      -6.406899     -7.343668      2.803182
  H      -5.355002     -7.674734      4.182030
  H      -4.592729     -6.629464      1.408712
  H      -4.142851     -8.211429      2.102298
  H      -1.876266     -4.480074      0.564392
  H      -3.456309     -5.239639      0.407720
  H      -1.291246     -5.706105      2.521047
  H      -1.855878     -6.868307      1.287757
  C       0.523643      0.707937      3.964034
  C      -0.372914      1.830662      3.443066
  C      -1.691348      1.957611      4.192439
  O      -2.432987      0.708887      4.200992
  C      -3.094639      0.400513      3.050167
  O      -3.248963      1.158158      2.099570
  N      -3.549185     -0.884570      3.126136
  C      -4.319821     -1.499839      2.073324
  C      -3.605681     -2.581414      1.224569
  C      -4.578003     -2.917690      0.045391
  C      -3.889241     -2.970838     -1.318983
  C      -3.244786     -1.621757     -1.669729
  C      -2.547250     -0.969393     -0.451721
  C      -2.289202     -1.966209      0.683857
  C      -9.460434      1.351484      8.595318
  C      -9.630840     -0.119709      8.214989
  C      -8.421043     -0.616881      7.453421
  O      -8.629489     -2.025761      7.134036
  C      -7.596202     -2.630397      6.515640
  O      -6.545858     -2.044664      6.218336
  N      -7.858941     -3.941693      6.277981
  C      -6.872124     -4.851580      5.734706
  C      -6.973608     -5.139910      4.198676
  C      -8.082801     -6.204742      4.009846
  C      -8.663071     -6.242036      2.594245
  C      -9.432088     -4.939803      2.289714
  C      -8.892161     -3.769393      3.128487
  C      -7.384857     -3.885883      3.365280
  C      -4.856764      2.625990      9.156319
  C      -4.845719      1.281686      8.430727
  C      -3.440168      0.869456      8.037813
  O      -3.537039     -0.403051      7.353601
  C      -2.366822     -0.903602      6.871216
  O      -1.264167     -0.399584      7.030716
  N      -2.626926     -2.056785      6.183252
  C      -1.607003     -2.820942      5.512819
  C      -1.556930     -4.325035      5.859210
  C      -1.739409     -4.523906      7.376715
  C      -0.664436     -3.796224      8.205435
  C       0.748455     -3.897177      7.585285
  C       0.833790     -5.040489      6.575057
  C      -0.149831     -4.846582      5.412203
  H       0.722886      0.821021      5.039881
  H       1.486377      0.697419      3.434069
  H       0.049632     -0.273782      3.820976
  H      -0.583066      1.690669      2.371456
  H       0.142585      2.801091      3.535068
  H      -2.321925      2.745756      3.758736
  H      -1.520467      2.165033      5.257406
  H      -3.411136     -1.365621      4.009822
  H      -4.589372     -0.690899      1.383046
  H      -5.257866     -1.911415      2.471913
  H      -5.102721     -3.860339      0.264772
  H      -5.362320     -2.143857      0.007832
  H      -4.619110     -3.254454     -2.092363
  H      -3.122223     -3.760694     -1.320406
  H      -2.530021     -1.766779     -2.493471
  H      -4.020543     -0.940562     -2.052011
  H      -3.146389     -0.134192     -0.063738
  H      -1.587233     -0.526307     -0.753319
  H      -1.613267     -2.746669      0.311533
  H      -1.765185     -1.478148      1.518067
  H      -9.347010      1.984993      7.703019
  H      -8.571012      1.499636      9.226408
  H     -10.332398      1.714143      9.155226
  H     -10.532627     -0.252681      7.597047
  H      -9.765262     -0.733586      9.119346
  H      -7.502160     -0.527058      8.051087
  H      -8.273399     -0.062908      6.514325
  H      -8.753156     -4.294325      6.604427
  H      -6.957339     -5.811746      6.266418
  H      -5.885844     -4.438058      5.965021
  H      -7.741838     -7.190376      4.355546
  H      -8.896933     -5.928324      4.700380
  H      -9.317892     -7.117429      2.477503
  H      -7.853004     -6.366147      1.857949
  H      -9.349365     -4.705489      1.217806
  H     -10.504137     -5.075890      2.496269
  H      -9.409441     -3.725332      4.098190
  H      -9.104035     -2.812153      2.629914
  H      -7.014363     -2.973167      3.844672
  H      -6.872028     -3.955613      2.392864
  H      -5.880721      2.913621      9.431890
  H      -4.444195      3.424948      8.522388
  H      -4.259296      2.588357     10.079371
  H      -5.281699      0.498751      9.072333
  H      -5.468356      1.333007      7.523267
  H      -2.786747      0.760009      8.917200
  H      -2.979352      1.604724      7.359827
  H      -3.576240     -2.410067      6.216333
  H      -0.651929     -2.355145      5.782211
  H      -1.694482     -2.734789      4.410000
  H      -2.741979     -4.180534      7.671339
  H      -1.699984     -5.599212      7.602113
  H      -0.935896     -2.738943      8.329637
  H      -0.664501     -4.235785      9.213880
  H       1.499750     -4.034672      8.375938
  H       1.009235     -2.951575      7.082924
  H       0.617855     -5.994641      7.085518
  H       1.854765     -5.130855      6.174847
  H      -0.258594     -5.796622      4.870316
  H       0.261527     -4.132197      4.680026
  N      -4.709775     -3.097592      4.503973
  H      -5.352667     -2.493797      5.076947
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.155115707495
  N      -3.317622     -3.855533      1.999796
  C      -2.716459     -4.896503      1.145096
  C      -2.170845     -6.053156      1.950924
  N      -3.172659     -6.510945      2.938371
  C      -4.350579     -7.159707      2.340328
  C      -5.501119     -7.014126      3.308252
  N      -5.605016     -5.613207      3.764650
  Mo     -3.963929     -4.482311      3.769489
  N      -2.593336     -5.071908      5.081932
  C      -2.638784     -6.523340      5.339650
  C      -2.552304     -7.306449      4.030575
  H      -3.566155     -6.783021      5.877540
  H      -1.807181     -6.823216      5.993019
  H      -3.054114     -8.280289      4.118997
  H      -1.504281     -7.501805      3.764954
  H      -6.413828     -7.343532      2.800572
  H      -5.363262     -7.681839      4.178841
  H      -4.597190     -6.634157      1.407724
  H      -4.151474     -8.218293      2.100007
  H      -1.876122     -4.491251      0.563770
  H      -3.457100     -5.249445      0.406256
  H      -1.294338     -5.718029      2.520862
  H      -1.859915     -6.880170      1.287593
  C       0.518223      0.787677      3.972696
  C      -0.410351      1.884974      3.454715
  C      -1.731827      1.974476      4.204253
  O      -2.444955      0.709314      4.202083
  C      -3.105886      0.398505      3.051065
  O      -3.271195      1.159177      2.104816
  N      -3.546437     -0.891363      3.123142
  C      -4.317096     -1.508694      2.071464
  C      -3.602434     -2.589770      1.223295
  C      -4.573087     -2.922776      0.042233
  C      -3.881926     -2.972092     -1.320986
  C      -3.234968     -1.622389     -1.665615
  C      -2.536559     -0.975764     -0.445150
  C      -2.283404     -1.976338      0.688437
  C      -9.449643      1.357868      8.589309
  C      -9.618277     -0.115130      8.214867
  C      -8.415748     -0.609754      7.440138
  O      -8.623399     -2.020999      7.129223
  C      -7.591133     -2.628778      6.512687
  O      -6.539297     -2.045565      6.215643
  N      -7.856707     -3.940044      6.277089
  C      -6.870954     -4.852937      5.736152
  C      -6.974384     -5.142174      4.200586
  C      -8.085848     -6.204797      4.013280
  C      -8.668749     -6.239485      2.598433
  C      -9.436154     -4.935786      2.296755
  C      -8.891530     -3.766646      3.134083
  C      -7.383994     -3.887014      3.367959
  C      -4.842637      2.627994      9.140308
  C      -4.831853      1.284392      8.413283
  C      -3.423817      0.861640      8.041713
  O      -3.521389     -0.409181      7.353567
  C      -2.353266     -0.911158      6.867536
  O      -1.248524     -0.410972      7.026267
  N      -2.619103     -2.061538      6.177121
  C      -1.600900     -2.830376      5.508660
  C      -1.556464     -4.334431      5.856554
  C      -1.744498     -4.532037      7.373913
  C      -0.668040     -3.811027      8.206836
  C       0.746086     -3.918329      7.590929
  C       0.828588     -5.061303      6.580297
  C      -0.149483     -4.860411      5.413862
  H       0.720363      0.908848      5.046989
  H       1.478232      0.802268      3.438005
  H       0.069831     -0.206793      3.834420
  H      -0.618550      1.740652      2.383229
  H       0.077112      2.869705      3.547352
  H      -2.380275      2.751488      3.776737
  H      -1.567810      2.175204      5.271713
  H      -3.401636     -1.373263      4.005656
  H      -4.587967     -0.699697      1.381789
  H      -5.254190     -1.921077      2.471475
  H      -5.098210     -3.865836      0.258795
  H      -5.356880     -2.148457      0.005485
  H      -4.610995     -3.251965     -2.096501
  H      -3.115761     -3.762797     -1.324311
  H      -2.520009     -1.765064     -2.489589
  H      -4.009529     -0.938462     -2.045499
  H      -3.133415     -0.139316     -0.055992
  H      -1.574342     -0.535668     -0.744240
  H      -1.607908     -2.757602      0.316681
  H      -1.760545     -1.491199      1.525018
  H      -9.347387      1.989068      7.694017
  H      -8.554730      1.511134      9.211381
  H     -10.317482      1.719139      9.156489
  H     -10.526915     -0.253163      7.608183
  H      -9.739835     -0.726919      9.122430
  H      -7.489282     -0.512949      8.024681
  H      -8.283517     -0.059314      6.496520
  H      -8.750929     -4.290745      6.605450
  H      -6.957191     -5.812020      6.269532
  H      -5.883826     -4.440468      5.964800
  H      -7.745478     -7.191347      4.357166
  H      -8.898216     -5.928518      4.705933
  H      -9.325062     -7.113728      2.481274
  H      -7.859907     -6.363586      1.860902
  H      -9.356004     -4.701224      1.224680
  H     -10.507884     -5.069966      2.506327
  H      -9.406388     -3.721313      4.105115
  H      -9.102242     -2.808858      2.636053
  H      -7.010190     -2.975230      3.846446
  H      -6.873011     -3.958004      2.394650
  H      -5.868180      2.924084      9.400704
  H      -4.413893      3.424236      8.513744
  H      -4.259561      2.584752     10.072273
  H      -5.284405      0.504256      9.046575
  H      -5.439372      1.341846      7.495934
  H      -2.784723      0.745399      8.930720
  H      -2.946104      1.592785      7.371588
  H      -3.570210     -2.410652      6.210293
  H      -0.645058     -2.367284      5.780639
  H      -1.684643     -2.742180      4.406004
  H      -2.746149     -4.183943      7.665719
  H      -1.711711     -5.607620      7.599063
  H      -0.934006     -2.752490      8.331433
  H      -0.673167     -4.251715      9.214842
  H       1.494379     -4.059538      8.383727
  H       1.012056     -2.973693      7.089406
  H       0.605723     -6.014660      7.089236
  H       1.850604     -5.157213      6.183814
  H      -0.259788     -5.808360      4.868760
  H       0.268855     -4.146024      4.685706
  N      -4.706381     -3.103148      4.501857
  H      -5.349162     -2.497838      5.073343
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.155131784227
  N      -3.325232     -3.850994      2.001234
  C      -2.731285     -4.892300      1.142112
  C      -2.175991     -6.046864      1.944126
  N      -3.169450     -6.507257      2.939084
  C      -4.348608     -7.161473      2.349221
  C      -5.494186     -7.016876      3.323007
  N      -5.603233     -5.613756      3.771419
  Mo     -3.964350     -4.479759      3.773282
  N      -2.590441     -5.066904      5.083735
  C      -2.634522     -6.519027      5.338981
  C      -2.539449     -7.298581      4.028864
  H      -3.563862     -6.781792      5.871924
  H      -1.805734     -6.818355      5.996136
  H      -3.029043     -8.278942      4.114831
  H      -1.489170     -7.480076      3.762651
  H      -6.407874     -7.354273      2.822697
  H      -5.347337     -7.678654      4.196642
  H      -4.601784     -6.638681      1.416900
  H      -4.147203     -8.219974      2.110681
  H      -1.897289     -4.486576      0.552073
  H      -3.478788     -5.246929      0.411063
  H      -1.296284     -5.708369      2.507072
  H      -1.867442     -6.873068      1.278688
  C       0.531787      0.763029      3.958930
  C      -0.390625      1.867817      3.445886
  C      -1.708328      1.966855      4.200581
  O      -2.430984      0.707428      4.201939
  C      -3.097125      0.399596      3.053092
  O      -3.260982      1.160579      2.107001
  N      -3.546750     -0.886973      3.128919
  C      -4.321084     -1.502630      2.079170
  C      -3.610118     -2.583686      1.227626
  C      -4.584674     -2.913010      0.048620
  C      -3.896136     -2.967886     -1.315809
  C      -3.242732     -1.622000     -1.663948
  C      -2.545541     -0.972926     -0.444385
  C      -2.291113     -1.971831      0.690495
  C      -9.464666      1.363809      8.574977
  C      -9.630093     -0.110238      8.202991
  C      -8.427242     -0.603688      7.427952
  O      -8.632753     -2.016063      7.120558
  C      -7.598389     -2.624865      6.508824
  O      -6.545035     -2.042504      6.216162
  N      -7.863482     -3.936462      6.273885
  C      -6.875644     -4.850628      5.738535
  C      -6.974067     -5.142959      4.203235
  C      -8.084492     -6.206121      4.014303
  C      -8.660860     -6.244188      2.596752
  C      -9.428068     -4.941747      2.289293
  C      -8.888494     -3.770816      3.127275
  C      -7.381763     -3.889007      3.367420
  C      -4.852427      2.614140      9.159088
  C      -4.836499      1.271768      8.429842
  C      -3.428501      0.863196      8.042719
  O      -3.521802     -0.406515      7.351845
  C      -2.351597     -0.906323      6.868421
  O      -1.248169     -0.404515      7.030319
  N      -2.614656     -2.057388      6.177688
  C      -1.595498     -2.826055      5.510237
  C      -1.552004     -4.329970      5.857308
  C      -1.738817     -4.527946      7.374897
  C      -0.660288     -3.809740      8.207415
  C       0.753386     -3.920735      7.590959
  C       0.832078     -5.062292      6.578445
  C      -0.145672     -4.856179      5.412842
  H       0.739150      0.881263      5.032567
  H       1.489888      0.771848      3.420752
  H       0.076019     -0.228134      3.820526
  H      -0.604256      1.726118      2.375164
  H       0.104359      2.848876      3.537680
  H      -2.352472      2.748974      3.775604
  H      -1.538744      2.165332      5.267604
  H      -3.399618     -1.369475      4.010498
  H      -4.593174     -0.692562      1.391307
  H      -5.257276     -1.914589      2.482010
  H      -5.115020     -3.852553      0.267600
  H      -5.363836     -2.134075      0.012253
  H      -4.628104     -3.245231     -2.089488
  H      -3.133977     -3.762354     -1.319681
  H      -2.525556     -1.771344     -2.484853
  H      -4.012955     -0.936332     -2.049389
  H      -3.143916     -0.137252     -0.055994
  H      -1.584251     -0.531171     -0.743970
  H      -1.615980     -2.754023      0.319807
  H      -1.766948     -1.485453      1.525533
  H      -9.364081      1.993736      7.678610
  H      -8.570023      1.520180      9.196677
  H     -10.333238      1.724065      9.141684
  H     -10.538928     -0.251225      7.597280
  H      -9.749670     -0.720766      9.111642
  H      -7.500184     -0.503792      8.010919
  H      -8.297522     -0.055151      6.482844
  H      -8.758443     -4.286766      6.600592
  H      -6.963953     -5.808493      6.273782
  H      -5.889250     -4.437785      5.969575
  H      -7.745312     -7.191663      4.362284
  H      -8.899812     -5.928608      4.702961
  H      -9.315560     -7.119331      2.477568
  H      -7.848061     -6.368199      1.863577
  H      -9.342757     -4.708770      1.217250
  H     -10.500694     -5.076566      2.493750
  H      -9.407196     -3.724951      4.096211
  H      -9.098624     -2.813973      2.627181
  H      -7.010873     -2.976307      3.846340
  H      -6.866669     -3.960564      2.396298
  H      -5.877953      2.900662      9.430139
  H      -4.437242      3.415193      8.529533
  H      -4.259772      2.575063     10.085179
  H      -5.275050      0.486304      9.066341
  H      -5.453937      1.325037      7.518837
  H      -2.778621      0.750623      8.924337
  H      -2.965198      1.600491      7.369093
  H      -3.565474     -2.406213      6.207149
  H      -0.639904     -2.363347      5.784089
  H      -1.677456     -2.736686      4.407648
  H      -2.739512     -4.178142      7.667904
  H      -1.708110     -5.603710      7.599452
  H      -0.923589     -2.750527      8.332058
  H      -0.666262     -4.250408      9.215410
  H       1.501399     -4.065607      8.383369
  H       1.022218     -2.976218      7.090736
  H       0.606601     -6.015870      7.085819
  H       1.853679     -5.160566      6.181442
  H      -0.257377     -5.801855      4.864256
  H       0.273893     -4.139933      4.687224
  N      -4.707663     -3.101929      4.507647
  H      -5.352165     -2.497464      5.078380
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.155144632377
  N      -3.331132     -3.848343      2.005348
  C      -2.743565     -4.889224      1.141332
  C      -2.181350     -6.043331      1.938844
  N      -3.168308     -6.506279      2.939135
  C      -4.348862     -7.163299      2.354814
  C      -5.490869     -7.019846      3.332901
  N      -5.602611     -5.615711      3.777602
  Mo     -3.964572     -4.480698      3.778864
  N      -2.587901     -5.068079      5.085633
  C      -2.631238     -6.520863      5.337876
  C      -2.530875     -7.296081      4.025886
  H      -3.561674     -6.785830      5.867789
  H      -1.804185     -6.820810      5.996916
  H      -3.011273     -8.281290      4.108983
  H      -1.479216     -7.466867      3.758333
  H      -6.405376     -7.361437      2.837044
  H      -5.338720     -7.678834      4.207663
  H      -4.606529     -6.641358      1.423282
  H      -4.146267     -8.221571      2.116464
  H      -1.914684     -4.483160      0.544522
  H      -3.496779     -5.243784      0.416182
  H      -1.298998     -5.703192      2.496670
  H      -1.875179     -6.868312      1.270836
  C       0.533277      0.762195      3.969880
  C      -0.388364      1.863957      3.448981
  C      -1.706499      1.967564      4.201879
  O      -2.431758      0.709613      4.206043
  C      -3.100741      0.401576      3.058873
  O      -3.265480      1.161968      2.112483
  N      -3.552271     -0.884363      3.136926
  C      -4.327464     -1.500104      2.087728
  C      -3.616770     -2.579719      1.234042
  C      -4.592686     -2.907958      0.055450
  C      -3.905097     -2.966390     -1.309388
  C      -3.248584     -1.622605     -1.659969
  C      -2.554047     -0.970413     -0.440736
  C      -2.298305     -1.967118      0.695830
  C      -9.475645      1.368229      8.566130
  C      -9.638549     -0.106374      8.195190
  C      -8.438688     -0.596628      7.413506
  O      -8.641356     -2.010041      7.109475
  C      -7.604342     -2.620519      6.504096
  O      -6.548413     -2.040042      6.216598
  N      -7.869969     -3.931926      6.269045
  C      -6.880800     -4.848250      5.739995
  C      -6.974456     -5.144128      4.204942
  C      -8.084208     -6.207565      4.014310
  C      -8.652874     -6.249878      2.593817
  C      -9.419215     -4.948727      2.278923
  C      -8.884679     -3.775333      3.116737
  C      -7.379150     -3.891763      3.364871
  C      -4.841957      2.611957      9.160448
  C      -4.825917      1.269209      8.432072
  C      -3.418899      0.862963      8.039321
  O      -3.513641     -0.406798      7.349061
  C      -2.344167     -0.907446      6.865502
  O      -1.240465     -0.406686      7.027444
  N      -2.608405     -2.058185      6.174474
  C      -1.589665     -2.828747      5.508122
  C      -1.547753     -4.331693      5.857262
  C      -1.733792     -4.526463      7.375244
  C      -0.653269     -3.809209      8.205601
  C       0.759952     -3.926136      7.588777
  C       0.834348     -5.069778      6.578169
  C      -0.142208     -4.860230      5.412623
  H       0.743083      0.889438      5.042183
  H       1.490575      0.765180      3.430169
  H       0.076146     -0.229498      3.840698
  H      -0.601405      1.715791      2.379053
  H       0.106297      2.845732      3.535120
  H      -2.348456      2.749960      3.774129
  H      -1.537526      2.168301      5.268617
  H      -3.401304     -1.367285      4.017417
  H      -4.601547     -0.689420      1.401400
  H      -5.262523     -1.913659      2.491681
  H      -5.125688     -3.845555      0.276222
  H      -5.369401     -2.126670      0.018440
  H      -4.638308     -3.242841     -2.082201
  H      -3.144978     -3.762725     -1.313130
  H      -2.529065     -1.776130     -2.478076
  H      -4.016312     -0.936874     -2.050180
  H      -3.154922     -0.135998     -0.053648
  H      -1.593831     -0.526320     -0.740229
  H      -1.621588     -2.748973      0.327243
  H      -1.775020     -1.478338      1.529981
  H      -9.379385      1.998082      7.669244
  H      -8.579570      1.527068      9.185097
  H     -10.343429      1.726499      9.135299
  H     -10.550348     -0.250131      7.594601
  H      -9.751218     -0.717168      9.104533
  H      -7.508161     -0.492562      7.990061
  H      -8.317316     -0.049528      6.466333
  H      -8.765958     -4.281173      6.594090
  H      -6.971931     -5.804607      6.277487
  H      -5.894869     -4.435752      5.973558
  H      -7.746768     -7.191998      4.367049
  H      -8.902883     -5.928196      4.698183
  H      -9.306002     -7.125890      2.472759
  H      -7.835467     -6.374515      1.865825
  H      -9.328305     -4.718544      1.206727
  H     -10.492829     -5.083582      2.478012
  H      -9.408172     -3.727454      4.082913
  H      -9.093093     -2.819866      2.613312
  H      -7.011277     -2.977991      3.844137
  H      -6.858887     -3.964655      2.396598
  H      -5.866957      2.896707      9.435329
  H      -4.430916      3.413429      8.528687
  H      -4.245637      2.574923     10.084274
  H      -5.260237      0.482875      9.070507
  H      -5.446776      1.320667      7.523289
  H      -2.764977      0.751159      8.918062
  H      -2.959499      1.600966      7.363419
  H      -3.560085     -2.404987      6.202265
  H      -0.633749     -2.366720      5.782202
  H      -1.671063     -2.740182      4.405401
  H      -2.733482     -4.173546      7.668051
  H      -1.705683     -5.601916      7.601668
  H      -0.913644     -2.748830      8.327450
  H      -0.660267     -4.247233      9.214684
  H       1.507797     -4.071924      8.381180
  H       1.031553     -2.983569      7.086384
  H       0.605198     -6.021842      7.086830
  H       1.855511     -5.172643      6.181245
  H      -0.255564     -5.804227      4.861515
  H       0.279705     -4.143247      4.689135
  N      -4.707017     -3.103827      4.516231
  H      -5.352931     -2.499317      5.086110
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.155151854855
  N      -3.335075     -3.849325      2.006655
  C      -2.750100     -4.889931      1.140429
  C      -2.184035     -6.043129      1.936245
  N      -3.167678     -6.506977      2.939403
  C      -4.348923     -7.165967      2.358646
  C      -5.489379     -7.022601      3.338703
  N      -5.602254     -5.617804      3.781260
  Mo     -3.964595     -4.482403      3.781689
  N      -2.585625     -5.068834      5.086263
  C      -2.627599     -6.521801      5.337550
  C      -2.526365     -7.295531      4.024849
  H      -3.557659     -6.787825      5.867520
  H      -1.800291     -6.821461      5.996436
  H      -3.003302     -8.282459      4.107861
  H      -1.474479     -7.462477      3.755870
  H      -6.404155     -7.366155      2.844711
  H      -5.335326     -7.680179      4.214141
  H      -4.609191     -6.645543      1.426994
  H      -4.145668     -8.224334      2.121299
  H      -1.924220     -4.483505      0.539751
  H      -3.505966     -5.245313      0.418525
  H      -1.300588     -5.701818      2.491683
  H      -1.878801     -6.867733      1.267352
  C       0.533389      0.769869      3.970915
  C      -0.391967      1.866145      3.445034
  C      -1.708916      1.970055      4.199653
  O      -2.432844      0.711250      4.206768
  C      -3.103608      0.401830      3.061090
  O      -3.271481      1.161807      2.114895
  N      -3.553977     -0.884602      3.140362
  C      -4.330215     -1.500797      2.092175
  C      -3.620101     -2.579632      1.236922
  C      -4.596809     -2.905449      0.057904
  C      -3.909761     -2.964859     -1.307196
  C      -3.251097     -1.622143     -1.657632
  C      -2.556789     -0.970578     -0.437965
  C      -2.301440     -1.967368      0.698586
  C      -9.472145      1.372885      8.561334
  C      -9.637170     -0.101676      8.191269
  C      -8.442907     -0.591447      7.400815
  O      -8.645743     -2.005480      7.100173
  C      -7.607309     -2.618523      6.499698
  O      -6.549769     -2.040030      6.213984
  N      -7.874050     -3.929763      6.265343
  C      -6.884607     -4.848248      5.740711
  C      -6.974773     -5.145415      4.205747
  C      -8.084281     -6.208529      4.013026
  C      -8.648924     -6.251389      2.591036
  C      -9.414764     -4.950477      2.273876
  C      -8.882024     -3.776666      3.112361
  C      -7.377209     -3.893169      3.364326
  C      -4.840903      2.612106      9.161361
  C      -4.824780      1.269565      8.432756
  C      -3.416945      0.858371      8.047928
  O      -3.511888     -0.410345      7.356031
  C      -2.342319     -0.910347      6.871997
  O      -1.238727     -0.410161      7.035606
  N      -2.606383     -2.059013      6.177355
  C      -1.587664     -2.829168      5.510490
  C      -1.545381     -4.332614      5.857927
  C      -1.730331     -4.529364      7.375630
  C      -0.649075     -3.813851      8.206407
  C       0.763783     -3.930963      7.588572
  C       0.836634     -5.073414      6.576416
  C      -0.139862     -4.860188      5.411681
  H       0.748111      0.906498      5.041079
  H       1.488293      0.769329      3.426852
  H       0.076885     -0.223373      3.852375
  H      -0.606386      1.711475      2.376282
  H       0.099948      2.849852      3.524723
  H      -2.352108      2.751078      3.771348
  H      -1.538189      2.173082      5.265675
  H      -3.400168     -1.367508      4.020367
  H      -4.605833     -0.689944      1.406606
  H      -5.264322     -1.915346      2.497209
  H      -5.132214     -3.841693      0.278502
  H      -5.371582     -2.122234      0.021156
  H      -4.643771     -3.239573     -2.079874
  H      -3.151166     -3.762536     -1.311560
  H      -2.531058     -1.777057     -2.475028
  H      -4.017457     -0.935429     -2.048792
  H      -3.157876     -0.136488     -0.050466
  H      -1.596593     -0.526325     -0.737207
  H      -1.624248     -2.749407      0.331104
  H      -1.778765     -1.477998      1.532764
  H      -9.379444      2.002656      7.664009
  H      -8.573381      1.531429      9.176447
  H     -10.337421      1.731441      9.134128
  H     -10.553306     -0.245761      7.597392
  H      -9.742641     -0.712777      9.101270
  H      -7.507912     -0.485347      7.969636
  H      -8.329994     -0.045828      6.451640
  H      -8.771139     -4.277531      6.589011
  H      -6.978972     -5.803688      6.279318
  H      -5.898701     -4.437013      5.976555
  H      -7.748091     -7.192860      4.367294
  H      -8.904660     -5.928506      4.694597
  H      -9.301234     -7.127701      2.467949
  H      -7.829158     -6.375426      1.865553
  H      -9.321618     -4.720902      1.201750
  H     -10.488776     -5.085276      2.470804
  H      -9.407914     -3.728032      4.077203
  H      -9.088976     -2.821472      2.607814
  H      -7.010601     -2.979383      3.844673
  H      -6.854398     -3.965918      2.397444
  H      -5.866472      2.899965      9.430796
  H      -4.423984      3.412469      8.532036
  H      -4.249737      2.573031     10.088424
  H      -5.265345      0.484512      9.068519
  H      -5.439977      1.323253      7.520273
  H      -2.768866      0.742618      8.930525
  H      -2.950464      1.595628      7.376074
  H      -3.558805     -2.403797      6.201269
  H      -0.631784     -2.367853      5.785729
  H      -1.668659     -2.739259      4.407812
  H      -2.729727     -4.176229      7.669300
  H      -1.702782     -5.605256      7.600335
  H      -0.908785     -2.753502      8.329988
  H      -0.655888     -4.253448      9.214775
  H       1.512042     -4.078065      8.380343
  H       1.035632     -2.988080      7.086930
  H       0.606341     -6.025986      7.083598
  H       1.857512     -5.176942      6.178994
  H      -0.253364     -5.802088      4.857004
  H       0.282413     -4.140706      4.690877
  N      -4.706571     -3.105312      4.519107
  H      -5.352974     -2.499890      5.087808
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.155157858532
  N      -3.337863     -3.853338      2.009045
  C      -2.755771     -4.894227      1.141105
  C      -2.187801     -6.047429      1.935374
  N      -3.168974     -6.511197      2.941015
  C      -4.351334     -7.171079      2.363600
  C      -5.490242     -7.026314      3.345363
  N      -5.603078     -5.620522      3.785141
  Mo     -3.964811     -4.486493      3.784971
  N      -2.583860     -5.072668      5.087396
  C      -2.624866     -6.525788      5.338437
  C      -2.524845     -7.298944      4.025420
  H      -3.553935     -6.792130      5.869927
  H      -1.796473     -6.825399      5.996034
  H      -3.000112     -8.286645      4.109376
  H      -1.473183     -7.464420      3.754679
  H      -6.405408     -7.371483      2.853325
  H      -5.334817     -7.681992      4.221985
  H      -4.613502     -6.652426      1.431484
  H      -4.148590     -8.229889      2.127705
  H      -1.931661     -4.488217      0.537670
  H      -3.513988     -5.249346      0.421496
  H      -1.302955     -5.706396      2.488736
  H      -1.884407     -6.871893      1.265432
  C       0.526144      0.791308      3.978169
  C      -0.406906      1.880736      3.451631
  C      -1.724150      1.975409      4.206749
  O      -2.440137      0.712024      4.212294
  C      -3.111034      0.401342      3.067248
  O      -3.283274      1.161497      2.121973
  N      -3.555460     -0.887430      3.144830
  C      -4.331136     -1.504227      2.096432
  C      -3.621058     -2.582564      1.240678
  C      -4.597261     -2.906146      0.060460
  C      -3.909486     -2.966237     -1.304229
  C      -3.247781     -1.624782     -1.653926
  C      -2.555164     -0.973960     -0.432978
  C      -2.301466     -1.971044      0.703642
  C      -9.466583      1.386494      8.548861
  C      -9.634552     -0.088086      8.180463
  C      -8.443793     -0.579892      7.386043
  O      -8.648287     -1.994417      7.088502
  C      -7.609234     -2.610612      6.492393
  O      -6.550370     -2.034199      6.207406
  N      -7.876937     -3.922228      6.261169
  C      -6.888128     -4.843826      5.740594
  C      -6.975963     -5.145403      4.206286
  C      -8.086382     -6.207604      4.014618
  C      -8.648701     -6.253353      2.591871
  C      -9.412902     -4.952553      2.270438
  C      -8.879403     -3.776929      3.106011
  C      -7.375244     -3.894962      3.360723
  C      -4.838495      2.603082      9.168875
  C      -4.822620      1.261487      8.438647
  C      -3.414598      0.848825      8.055808
  O      -3.509733     -0.418851      7.362274
  C      -2.340928     -0.915168      6.872528
  O      -1.237826     -0.412809      7.032579
  N      -2.604800     -2.063669      6.177715
  C      -1.586817     -2.832364      5.508438
  C      -1.541923     -4.335879      5.855945
  C      -1.721668     -4.532770      7.374139
  C      -0.638003     -3.816545      8.201314
  C       0.772952     -3.933348      7.579136
  C       0.842687     -5.076071      6.567012
  C      -0.137252     -4.862509      5.405280
  H       0.740826      0.930811      5.047941
  H       1.480644      0.796330      3.433319
  H       0.076316     -0.205160      3.861572
  H      -0.619462      1.724524      2.382682
  H       0.077959      2.867954      3.531222
  H      -2.372476      2.752925      3.779945
  H      -1.553400      2.178515      5.272742
  H      -3.397788     -1.371370      4.023615
  H      -4.606564     -0.693041      1.411149
  H      -5.265215     -1.919164      2.500883
  H      -5.134802     -3.841432      0.280028
  H      -5.370497     -2.121410      0.023550
  H      -4.643742     -3.238960     -2.077391
  H      -3.152577     -3.765477     -1.308666
  H      -2.526037     -1.781655     -2.469459
  H      -4.011775     -0.936783     -2.047416
  H      -3.156944     -0.140207     -0.045691
  H      -1.594671     -0.529400     -0.730789
  H      -1.623870     -2.753487      0.337680
  H      -1.780098     -1.481295      1.538431
  H      -9.373529      2.015282      7.650869
  H      -8.567026      1.544079      9.163038
  H     -10.330865      1.746977      9.121949
  H     -10.553057     -0.231792      7.590159
  H      -9.736894     -0.698492      9.091301
  H      -7.506506     -0.473437      7.950974
  H      -8.334339     -0.036129      6.435350
  H      -8.775042     -4.267917      6.584268
  H      -6.985767     -5.797526      6.281698
  H      -5.901769     -4.434112      5.977358
  H      -7.751998     -7.191500      4.371843
  H      -8.907462     -5.924881      4.694266
  H      -9.301510     -7.129409      2.469600
  H      -7.827699     -6.379609      1.868143
  H      -9.319036     -4.726376      1.197666
  H     -10.487149     -5.085600      2.467315
  H      -9.406873     -3.724301      4.069811
  H      -9.083916     -2.823041      2.597991
  H      -7.008118     -2.980489      3.839463
  H      -6.850916     -3.970734      2.394905
  H      -5.864078      2.891756      9.437327
  H      -4.419803      3.403775      8.541129
  H      -4.248639      2.562165     10.096704
  H      -5.265295      0.476268      9.072817
  H      -5.435964      1.317137      7.525039
  H      -2.768688      0.730159      8.939673
  H      -2.945293      1.586880      7.386883
  H      -3.557417     -2.408318      6.200667
  H      -0.630689     -2.370577      5.781944
  H      -1.670126     -2.742680      4.405914
  H      -2.720239     -4.180053      7.671164
  H      -1.692895     -5.608627      7.598776
  H      -0.898022     -2.756402      8.325679
  H      -0.641655     -4.256184      9.209696
  H       1.523779     -4.079848      8.368577
  H       1.043017     -2.990638      7.076207
  H       0.613406     -6.028463      7.074938
  H       1.862327     -5.179951      6.166541
  H      -0.251969     -5.803911      4.850036
  H       0.282450     -4.142100      4.683848
  N      -4.705463     -3.108144      4.520972
  H      -5.352446     -2.500303      5.086724
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.155162275958
  N      -3.338866     -3.854776      2.009612
  C      -2.757479     -4.895999      1.141413
  C      -2.189366     -6.049191      1.935456
  N      -3.170059     -6.512297      2.941711
  C      -4.352822     -7.172031      2.365257
  C      -5.491476     -7.026382      3.347230
  N      -5.603778     -5.620258      3.786040
  Mo     -3.965144     -4.487155      3.786208
  N      -2.583650     -5.073450      5.088272
  C      -2.624535     -6.526685      5.339087
  C      -2.525787     -7.299976      4.026027
  H      -3.553223     -6.793025      5.871244
  H      -1.795677     -6.826641      5.995912
  H      -3.001688     -8.287332      4.110708
  H      -1.474385     -7.466334      3.754796
  H      -6.406768     -7.371816      2.855567
  H      -5.336052     -7.681495      4.224271
  H      -4.615298     -6.654238      1.432754
  H      -4.150686     -8.231150      2.130121
  H      -1.933866     -4.490222      0.537129
  H      -3.516323     -5.251230      0.422505
  H      -1.304040     -5.708515      2.488292
  H      -1.886756     -6.873892      1.265441
  C       0.520326      0.795118      3.976505
  C      -0.413772      1.884955      3.452654
  C      -1.730484      1.977181      4.209204
  O      -2.444827      0.712867      4.213667
  C      -3.114229      0.401719      3.067991
  O      -3.287178      1.161908      2.122787
  N      -3.556315     -0.887816      3.144477
  C      -4.331169     -1.505063      2.095846
  C      -3.620502     -2.583685      1.241171
  C      -4.595201     -2.906042      0.059431
  C      -3.905688     -2.966554     -1.304329
  C      -3.241782     -1.625786     -1.652994
  C      -2.551812     -0.975246     -0.430444
  C      -2.299970     -1.972447      0.706383
  C      -9.466668      1.388195      8.550080
  C      -9.635541     -0.085735      8.179679
  C      -8.445358     -0.576850      7.383934
  O      -8.649933     -1.991099      7.084946
  C      -7.610131     -2.607525      6.490073
  O      -6.551085     -2.031220      6.205283
  N      -7.877594     -3.919309      6.260037
  C      -6.889136     -4.841825      5.740551
  C      -6.976674     -5.144654      4.206447
  C      -8.086729     -6.207167      4.015243
  C      -8.647982     -6.254221      2.592172
  C      -9.412647     -4.954010      2.269423
  C      -8.879587     -3.777319      3.103924
  C      -7.375605     -3.895013      3.359702
  C      -4.836174      2.603839      9.167680
  C      -4.821215      1.261910      8.438060
  C      -3.412961      0.845338      8.060514
  O      -3.509127     -0.422279      7.367183
  C      -2.340607     -0.918473      6.876495
  O      -1.237225     -0.416515      7.036865
  N      -2.604735     -2.065906      6.180569
  C      -1.587141     -2.832929      5.509293
  C      -1.540845     -4.336934      5.855644
  C      -1.718008     -4.534500      7.373966
  C      -0.633119     -3.817989      8.199470
  C       0.776817     -3.933989      7.575049
  C       0.845343     -5.076358      6.562419
  C      -0.136644     -4.862758      5.402405
  H       0.735346      0.932640      5.046425
  H       1.474457      0.801517      3.431058
  H       0.070864     -0.201368      3.858341
  H      -0.626384      1.730843      2.383417
  H       0.070694      2.872242      3.533956
  H      -2.380411      2.754436      3.784402
  H      -1.558368      2.179320      5.275135
  H      -3.398100     -1.372028      4.022992
  H      -4.605741     -0.694086      1.410001
  H      -5.265702     -1.919837      2.499404
  H      -5.134181     -3.840793      0.277902
  H      -5.367539     -2.120487      0.021578
  H      -4.639290     -3.238331     -2.078438
  H      -3.149727     -3.766694     -1.307915
  H      -2.518005     -1.783722     -2.466507
  H      -4.003968     -0.937131     -2.048814
  H      -3.154837     -0.141974     -0.043880
  H      -1.590985     -0.530042     -0.726243
  H      -1.621627     -2.755027      0.342110
  H      -1.780487     -1.482314      1.542182
  H      -9.371969      2.018065      7.653006
  H      -8.567659      1.544143      9.165461
  H     -10.331331      1.748695      9.122578
  H     -10.554514     -0.228350      7.589851
  H      -9.737262     -0.697441      9.089732
  H      -7.507788     -0.470815      7.948491
  H      -8.336544     -0.032181      6.433658
  H      -8.776202     -4.264377      6.582427
  H      -6.987724     -5.794890      6.282596
  H      -5.902539     -4.432689      5.977385
  H      -7.752492     -7.190710      4.373595
  H      -8.908257     -5.923784      4.694107
  H      -9.300299     -7.130683      2.470070
  H      -7.826403     -6.380581      1.869102
  H      -9.319064     -4.728938      1.196409
  H     -10.486804     -5.087310      2.466655
  H      -9.407878     -3.723396      4.067223
  H      -9.083610     -2.824093      2.594463
  H      -7.008942     -2.980236      3.838190
  H      -6.850795     -3.971164      2.394188
  H      -5.861927      2.894947      9.432807
  H      -4.413608      3.403302      8.540965
  H      -4.249333      2.561811     10.097372
  H      -5.268091      0.478161      9.071090
  H      -5.431198      1.318796      7.522271
  H      -2.770903      0.725099      8.946987
  H      -2.938901      1.582124      7.393667
  H      -3.558078     -2.409413      6.200772
  H      -0.630900     -2.370896      5.781899
  H      -1.672065     -2.743061      4.406936
  H      -2.716157     -4.182105      7.672811
  H      -1.688402     -5.610365      7.598281
  H      -0.893513     -2.758062      8.324670
  H      -0.634944     -4.258005      9.207720
  H       1.528995     -4.080303      8.363229
  H       1.045824     -2.991046      7.071938
  H       0.617051     -6.028948      7.070404
  H       1.864367     -5.179798      6.160271
  H      -0.251999     -5.803953      4.846978
  H       0.281316     -4.141807      4.680469
  N      -4.705558     -3.107761      4.520640
  H      -5.352760     -2.498179      5.084343
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.155165539458
  N      -3.340967     -3.855334      2.011715
  C      -2.761720     -4.896601      1.142032
  C      -2.191793     -6.049832      1.934663
  N      -3.170500     -6.512928      2.942769
  C      -4.353923     -7.173202      2.368399
  C      -5.491224     -7.027260      3.351886
  N      -5.603784     -5.620595      3.789031
  Mo     -3.965275     -4.487839      3.788842
  N      -2.582202     -5.073850      5.089595
  C      -2.621949     -6.527316      5.339630
  C      -2.524364     -7.300231      4.026236
  H      -3.549916     -6.794515      5.872633
  H      -1.792207     -6.827179      5.995353
  H      -2.999415     -8.287965      4.111368
  H      -1.473146     -7.465819      3.753796
  H      -6.406922     -7.374112      2.862078
  H      -5.333888     -7.681119      4.229520
  H      -4.617910     -6.656157      1.435916
  H      -4.151982     -8.232455      2.133635
  H      -1.939753     -4.490630      0.535662
  H      -3.522398     -5.251841      0.425061
  H      -1.305240     -5.709135      2.485540
  H      -1.890585     -6.874520      1.264006
  C       0.515662      0.790153      3.976992
  C      -0.416329      1.883826      3.457312
  C      -1.732534      1.976472      4.215047
  O      -2.448203      0.712924      4.219035
  C      -3.116673      0.402098      3.072810
  O      -3.289547      1.162643      2.127824
  N      -3.557698     -0.887773      3.148098
  C      -4.332248     -1.504755      2.099179
  C      -3.621865     -2.583458      1.244281
  C      -4.596399     -2.904199      0.062126
  C      -3.906528     -2.965737     -1.301415
  C      -3.239314     -1.626409     -1.649958
  C      -2.551570     -0.975638     -0.426417
  C      -2.300650     -1.972630      0.710725
  C      -9.471810      1.394771      8.539278
  C      -9.640466     -0.079586      8.170510
  C      -8.449496     -0.571476      7.376352
  O      -8.653698     -1.986170      7.078820
  C      -7.613411     -2.603115      6.485389
  O      -6.554724     -2.026561      6.199697
  N      -7.879557     -3.915771      6.258964
  C      -6.890601     -4.838899      5.741525
  C      -6.976932     -5.144110      4.207863
  C      -8.087150     -6.206571      4.017460
  C      -8.647080     -6.255442      2.593889
  C      -9.411552     -4.955690      2.269024
  C      -8.878582     -3.777727      3.101877
  C      -7.374846     -3.895581      3.359092
  C      -4.837278      2.600355      9.170103
  C      -4.821787      1.258283      8.440684
  C      -3.413073      0.841579      8.064808
  O      -3.508651     -0.426132      7.371448
  C      -2.339806     -0.921760      6.880639
  O      -1.236452     -0.419614      7.041754
  N      -2.603427     -2.068507      6.183760
  C      -1.586112     -2.832934      5.509535
  C      -1.537294     -4.337504      5.854145
  C      -1.709345     -4.536321      7.372895
  C      -0.622195     -3.819133      8.195018
  C       0.785723     -3.933494      7.566035
  C       0.851959     -5.075012      6.552321
  C      -0.134268     -4.861894      5.395820
  H       0.729702      0.922410      5.047763
  H       1.470183      0.797300      3.432342
  H       0.064549     -0.205046      3.853923
  H      -0.629351      1.733894      2.387615
  H       0.070620      2.869626      3.541927
  H      -2.382384      2.754794      3.792050
  H      -1.559015      2.177361      5.280981
  H      -3.398795     -1.372756      4.026046
  H      -4.606094     -0.693527      1.413394
  H      -5.267237     -1.919168      2.502166
  H      -5.136896     -3.838184      0.280221
  H      -5.367552     -2.117525      0.024109
  H      -4.640477     -3.236112     -2.075675
  H      -3.152250     -3.767472     -1.304904
  H      -2.513509     -1.786683     -2.461189
  H      -3.999015     -0.936747     -2.048756
  H      -3.155843     -0.142889     -0.040588
  H      -1.590746     -0.529448     -0.720800
  H      -1.621909     -2.755433      0.347606
  H      -1.782173     -1.482198      1.546975
  H      -9.375444      2.023481      7.641558
  H      -8.573753      1.551219      9.155916
  H     -10.337326      1.756281      9.109846
  H     -10.559051     -0.222992      7.580294
  H      -9.742717     -0.690205      9.081245
  H      -7.512530     -0.464420      7.941724
  H      -8.339933     -0.027898      6.425585
  H      -8.778477     -4.260474      6.580887
  H      -6.989303     -5.791049      6.285145
  H      -5.904271     -4.429177      5.978324
  H      -7.753619     -7.189657      4.377704
  H      -8.909146     -5.921736      4.695151
  H      -9.299299     -7.132062      2.472286
  H      -7.824879     -6.382673      1.871707
  H      -9.317957     -4.732252      1.195678
  H     -10.485705     -5.088712      2.466478
  H      -9.407813     -3.721752      4.064553
  H      -9.081624     -2.825356      2.590430
  H      -7.008404     -2.980339      3.836863
  H      -6.849316     -3.972991      2.394088
  H      -5.863315      2.891304      9.434334
  H      -4.414281      3.399778      8.543643
  H      -4.251191      2.558464     10.100273
  H      -5.269399      0.474693      9.073393
  H      -5.430888      1.315082      7.524299
  H      -2.772170      0.721795      8.952172
  H      -2.938105      1.578212      7.398517
  H      -3.557056     -2.411286      6.200917
  H      -0.629878     -2.369854      5.780363
  H      -1.673622     -2.742548      4.407416
  H      -2.706687     -4.184883      7.675406
  H      -1.677848     -5.612226      7.596673
  H      -0.883235     -2.759523      8.321495
  H      -0.620275     -4.259509      9.203133
  H       1.540567     -4.079765      8.351667
  H       1.052523     -2.989931      7.062837
  H       0.626341     -6.028138      7.060510
  H       1.869725     -5.177190      6.146659
  H      -0.250927     -5.803140      4.840747
  H       0.280228     -4.140442      4.672368
  N      -4.705388     -3.107739      4.522107
  H      -5.352974     -2.496965      5.084013
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.155167199057
  N      -3.342377     -3.855112      2.014291
  C      -2.764516     -4.896137      1.143430
  C      -2.193641     -6.049692      1.934827
  N      -3.171335     -6.512859      2.943800
  C      -4.355197     -7.173075      2.370269
  C      -5.491584     -7.027325      3.354781
  N      -5.604268     -5.620566      3.791460
  Mo     -3.965806     -4.488009      3.791620
  N      -2.581829     -5.074273      5.091450
  C      -2.621245     -6.527887      5.340539
  C      -2.524468     -7.300380      4.026690
  H      -3.548884     -6.795657      5.873813
  H      -1.791088     -6.828019      5.995592
  H      -2.999393     -8.288173      4.111746
  H      -1.473384     -7.465786      3.753604
  H      -6.407655     -7.374702      2.866109
  H      -5.332949     -7.680846      4.232441
  H      -4.619954     -6.655832      1.438144
  H      -4.153462     -8.232289      2.135125
  H      -1.943595     -4.489778      0.535945
  H      -3.526351     -5.251092      0.427564
  H      -1.306265     -5.709151      2.484492
  H      -1.893371     -6.874273      1.263620
  C       0.511490      0.785933      3.977731
  C      -0.417475      1.883228      3.460179
  C      -1.733594      1.977843      4.217922
  O      -2.450997      0.715331      4.222791
  C      -3.118362      0.403827      3.076069
  O      -3.290874      1.164164      2.130861
  N      -3.558440     -0.886304      3.151116
  C      -4.332848     -1.503691      2.102407
  C      -3.622383     -2.582521      1.247596
  C      -4.596504     -2.901918      0.064834
  C      -3.906022     -2.964270     -1.298426
  C      -3.235337     -1.626444     -1.646582
  C      -2.550271     -0.975150     -0.421972
  C      -2.300334     -1.971916      0.715547
  C      -9.476584      1.398176      8.532284
  C      -9.644878     -0.076500      8.164475
  C      -8.452324     -0.569180      7.373110
  O      -8.656384     -1.984037      7.076316
  C      -7.615590     -2.601440      6.484290
  O      -6.556869     -2.024892      6.198847
  N      -7.881320     -3.914429      6.259384
  C      -6.892258     -4.837922      5.742822
  C      -6.977676     -5.143998      4.209272
  C      -8.087585     -6.206817      4.018892
  C      -8.646371     -6.256703      2.594835
  C      -9.411306     -4.957549      2.268933
  C      -8.878943     -3.778644      3.100925
  C      -7.375353     -3.896085      3.359445
  C      -4.838248      2.599314      9.168069
  C      -4.822241      1.256945      8.439076
  C      -3.413065      0.839885      8.065286
  O      -3.508041     -0.428019      7.372133
  C      -2.338869     -0.923862      6.882203
  O      -1.235534     -0.421933      7.044597
  N      -2.602044     -2.070798      6.185666
  C      -1.585057     -2.833743      5.509376
  C      -1.534518     -4.338526      5.853206
  C      -1.702343     -4.537670      7.372410
  C      -0.612748     -3.820566      8.191434
  C       0.793388     -3.934909      7.558610
  C       0.856786     -5.075778      6.544019
  C      -0.132895     -4.862423      5.390555
  H       0.723907      0.914192      5.049330
  H       1.466813      0.792813      3.434575
  H       0.058400     -0.207890      3.850624
  H      -0.630751      1.735979      2.390191
  H       0.072294      2.867437      3.546959
  H      -2.382676      2.756810      3.794859
  H      -1.559875      2.178913      5.283799
  H      -3.398848     -1.371518      4.028775
  H      -4.606588     -0.692604      1.416436
  H      -5.268012     -1.917942      2.505245
  H      -5.138166     -3.835311      0.282534
  H      -5.366736     -2.114387      0.026575
  H      -4.640184     -3.233076     -2.073021
  H      -3.153533     -3.767665     -1.301868
  H      -2.507126     -1.789231     -2.455152
  H      -3.992335     -0.935825     -2.048822
  H      -3.156093     -0.143066     -0.037138
  H      -1.589535     -0.527704     -0.714772
  H      -1.621088     -2.754836      0.353538
  H      -1.782882     -1.481335      1.552310
  H      -9.378231      2.026038      7.634185
  H      -8.579707      1.554892      9.150579
  H     -10.343109      1.760548      9.100774
  H     -10.562399     -0.220251      7.572712
  H      -9.749029     -0.686255      9.075570
  H      -7.516601     -0.461754      7.940458
  H      -8.340663     -0.026242      6.422235
  H      -8.780888     -4.258657      6.579962
  H      -6.991152     -5.789724      6.287004
  H      -5.906041     -4.428055      5.979886
  H      -7.754163     -7.189547      4.380219
  H      -8.910138     -5.921533      4.695704
  H      -9.298046     -7.133718      2.473117
  H      -7.823582     -6.383808      1.873322
  H      -9.317795     -4.734843      1.195426
  H     -10.485393     -5.090982      2.466478
  H      -9.409076     -3.721481      4.063020
  H      -9.081485     -2.826874      2.588159
  H      -7.009569     -2.980507      3.836972
  H      -6.849143     -3.973913      2.394848
  H      -5.864605      2.890384      9.430970
  H      -4.414440      3.398484      8.541855
  H      -4.253254      2.557634     10.098928
  H      -5.270927      0.473668      9.071399
  H      -5.430199      1.313604      7.521930
  H      -2.773374      0.720837      8.953623
  H      -2.937096      1.575964      7.399075
  H      -3.556139     -2.412472      6.199777
  H      -0.628772     -2.369517      5.778031
  H      -1.675160     -2.743609      4.407435
  H      -2.698735     -4.186092      7.677782
  H      -1.670114     -5.613570      7.596147
  H      -0.873321     -2.760919      8.318541
  H      -0.608028     -4.260802      9.199607
  H       1.550331     -4.081859      8.342100
  H       1.059156     -2.991063      7.055357
  H       0.632784     -6.029182      7.052389
  H       1.873395     -5.177629      6.135358
  H      -0.251238     -5.803659      4.835833
  H       0.279155     -4.140862      4.665792
  N      -4.706020     -3.107314      4.523913
  H      -5.354225     -2.495524      5.083972
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.154621613860
  N      -3.343671     -3.854356      2.016091
  C      -2.766960     -4.894852      1.143907
  C      -2.194883     -6.048549      1.934083
  N      -3.171470     -6.512003      2.943940
  C      -4.355732     -7.172528      2.371404
  C      -5.491067     -7.027398      3.357235
  N      -5.604115     -5.620613      3.793771
  Mo     -3.965944     -4.487849      3.793716
  N      -2.581044     -5.074013      5.092474
  C      -2.619879     -6.527768      5.340535
  C      -2.523487     -7.299690      4.026136
  H      -3.547237     -6.796219      5.873926
  H      -1.789420     -6.827931      5.995132
  H      -2.997912     -8.287713      4.110986
  H      -1.472523     -7.464441      3.752258
  H      -6.407531     -7.375320      2.869811
  H      -5.330953     -7.680711      4.234746
  H      -4.621599     -6.654925      1.439815
  H      -4.153801     -8.231543      2.135637
  H      -1.947200     -4.487881      0.535346
  H      -3.529854     -5.249578      0.429111
  H      -1.306840     -5.707888      2.482604
  H      -1.895278     -6.872956      1.262407
  C       0.508460      0.775199      3.977866
  C      -0.416435      1.877512      3.463590
  C      -1.731649      1.975614      4.222350
  O      -2.452627      0.715131      4.227645
  C      -3.118631      0.404022      3.079916
  O      -3.289661      1.164757      2.134801
  N      -3.559942     -0.885704      3.154515
  C      -4.334038     -1.502528      2.105298
  C      -3.623192     -2.581029      1.250176
  C      -4.596854     -2.899396      0.066672
  C      -3.905721     -2.962510     -1.296288
  C      -3.232143     -1.626012     -1.644111
  C      -2.549846     -0.973861     -0.418557
  C      -2.300581     -1.970277      0.719366
  C      -9.483562      1.400416      8.525437
  C      -9.650058     -0.075082      8.159901
  C      -8.456524     -0.567620      7.369892
  O      -8.658956     -1.983049      7.075158
  C      -7.617667     -2.600085      6.483593
  O      -6.559537     -2.022867      6.197368
  N      -7.882134     -3.913611      6.260412
  C      -6.892311     -4.836479      5.744381
  C      -6.977553     -5.143721      4.211069
  C      -8.087723     -6.206436      4.021266
  C      -8.646378     -6.257044      2.597135
  C      -9.411372     -4.958092      2.270760
  C      -8.878555     -3.778612      3.101690
  C      -7.374993     -3.896270      3.360401
  C      -4.840936      2.598713      9.165565
  C      -4.823661      1.256406      8.436424
  C      -3.413897      0.839603      8.064708
  O      -3.507741     -0.428291      7.371441
  C      -2.337910     -0.924738      6.883826
  O      -1.234767     -0.423043      7.047898
  N      -2.600505     -2.071798      6.187226
  C      -1.583830     -2.833687      5.509132
  C      -1.531824     -4.338577      5.852071
  C      -1.696234     -4.538172      7.371573
  C      -0.605037     -3.820909      8.188211
  C       0.799783     -3.935123      7.552344
  C       0.861084     -5.075376      6.536947
  C      -0.131313     -4.861763      5.385947
  H       0.720875      0.899140      5.049982
  H       1.463969      0.780531      3.435042
  H       0.051857     -0.216567      3.847194
  H      -0.631431      1.733444      2.393518
  H       0.077354      2.859506      3.552265
  H      -2.378850      2.756474      3.799861
  H      -1.557021      2.175916      5.288232
  H      -3.401041     -1.371257      4.031935
  H      -4.607596     -0.691179      1.419584
  H      -5.269449     -1.916931      2.507532
  H      -5.139469     -3.832284      0.284080
  H      -5.366332     -2.111189      0.028043
  H      -4.639986     -3.229919     -2.071258
  H      -3.154824     -3.767363     -1.299629
  H      -2.501586     -1.791130     -2.450092
  H      -3.986733     -0.934750     -2.049734
  H      -3.157336     -0.142545     -0.034713
  H      -1.589329     -0.525037     -0.709937
  H      -1.620661     -2.753091      0.358283
  H      -1.784045     -1.479500      1.556545
  H      -9.386170      2.026981      7.626331
  H      -8.586751      1.559188      9.143313
  H     -10.350359      1.762705      9.093560
  H     -10.567159     -0.220755      7.567963
  H      -9.754089     -0.683446      9.071926
  H      -7.521263     -0.458358      7.937661
  H      -8.344892     -0.025868      6.418339
  H      -8.781801     -4.258163      6.580368
  H      -6.990074     -5.787994      6.289263
  H      -5.906539     -4.425303      5.981044
  H      -7.754638     -7.188936      4.383502
  H      -8.910303     -5.920354      4.697687
  H      -9.297928     -7.134170      2.475657
  H      -7.823514     -6.384260      1.875722
  H      -9.318327     -4.736031      1.197079
  H     -10.485363     -5.091390      2.468853
  H      -9.408753     -3.720177      4.063659
  H      -9.080622     -2.827274      2.587949
  H      -7.009148     -2.980423      3.837372
  H      -6.848752     -3.974861      2.395887
  H      -5.867765      2.889487      9.426970
  H      -4.416417      3.398028      8.540035
  H      -4.257288      2.557060     10.097262
  H      -5.273207      0.472952      9.067898
  H      -5.430316      1.313068      7.518418
  H      -2.775377      0.721007      8.953943
  H      -2.937216      1.575462      7.398718
  H      -3.555124     -2.412030      6.198194
  H      -0.627539     -2.368478      5.776038
  H      -1.676135     -2.743378      4.407339
  H      -2.692013     -4.186669      7.678992
  H      -1.663223     -5.614100      7.595169
  H      -0.865350     -2.761212      8.315645
  H      -0.598113     -4.260920      9.196443
  H       1.558351     -4.082756      8.334138
  H       1.064677     -2.990972      7.049198
  H       0.638537     -6.029131      7.045298
  H       1.876767     -5.176735      6.125891
  H      -0.250751     -5.802896      4.831254
  H       0.278796     -4.139907      4.660375
  N      -4.706374     -3.106870      4.525504
  H      -5.354958     -2.494589      5.084645
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.155085302488
  N      -3.355587     -3.848058      2.034662
  C      -2.788163     -4.883633      1.151266
  C      -2.206240     -6.038755      1.930913
  N      -3.173858     -6.504855      2.947643
  C      -4.361230     -7.168068      2.382906
  C      -5.487753     -7.028748      3.379745
  N      -5.604260     -5.621983      3.815840
  Mo     -3.968647     -4.487144      3.814339
  N      -2.575653     -5.072153      5.103516
  C      -2.609031     -6.526986      5.342953
  C      -2.516788     -7.294220      4.023959
  H      -3.533361     -6.801330      5.878346
  H      -1.775224     -6.827101      5.992874
  H      -2.987610     -8.283861      4.107296
  H      -1.467057     -7.454182      3.743078
  H      -6.407417     -7.381071      2.902602
  H      -5.315247     -7.680738      4.255635
  H      -4.636347     -6.646960      1.456119
  H      -4.157313     -8.225219      2.141392
  H      -1.977924     -4.471179      0.534333
  H      -3.559538     -5.236127      0.444930
  H      -1.312841     -5.697197      2.470139
  H      -1.912015     -6.861501      1.255133
  C       0.480428      0.685255      3.982780
  C      -0.408207      1.829221      3.495252
  C      -1.715762      1.957651      4.261668
  O      -2.467268      0.715015      4.271268
  C      -3.122031      0.406532      3.115450
  O      -3.280604      1.170015      2.170768
  N      -3.573010     -0.880040      3.186623
  C      -4.344234     -1.492307      2.133012
  C      -3.630041     -2.568118      1.275650
  C      -4.599256     -2.877194      0.085261
  C      -3.902109     -2.946523     -1.274910
  C      -3.202849     -1.621979     -1.618916
  C      -2.544819     -0.962836     -0.385174
  C      -2.302155     -1.956596      0.756086
  C      -9.545285      1.423086      8.458388
  C      -9.696875     -0.059505      8.113918
  C      -8.493484     -0.552994      7.339363
  O      -8.683002     -1.973163      7.063318
  C      -7.637411     -2.588486      6.477503
  O      -6.583420     -2.006805      6.185689
  N      -7.892195     -3.906310      6.268962
  C      -6.896062     -4.824634      5.758465
  C      -6.978359     -5.142238      4.227254
  C      -8.090529     -6.204237      4.041711
  C      -8.647111     -6.261477      2.616607
  C      -9.412400     -4.964429      2.285185
  C      -8.876155     -3.779700      3.106752
  C      -7.373056     -3.899178      3.368441
  C      -4.863497      2.592976      9.145049
  C      -4.835797      1.251716      8.413814
  C      -3.421022      0.835455      8.062056
  O      -3.505202     -0.432091      7.367403
  C      -2.330037     -0.933357      6.899015
  O      -1.228704     -0.433442      7.076726
  N      -2.587757     -2.082006      6.202475
  C      -1.574322     -2.833585      5.506869
  C      -1.508017     -4.339304      5.841242
  C      -1.637215     -4.543304      7.363380
  C      -0.529417     -3.824646      8.155235
  C       0.861563     -3.937403      7.488087
  C       0.901225     -5.072101      6.465322
  C      -0.119218     -4.855966      5.340110
  H       0.690366      0.772642      5.059036
  H       1.438275      0.677324      3.444246
  H      -0.005339     -0.288049      3.821414
  H      -0.636499      1.711992      2.424684
  H       0.119538      2.791516      3.599705
  H      -2.346121      2.754263      3.842821
  H      -1.534305      2.152180      5.327547
  H      -3.419557     -1.368405      4.062199
  H      -4.615839     -0.678768      1.449228
  H      -5.281930     -1.907657      2.529765
  H      -5.150131     -3.805765      0.299608
  H      -5.362185     -2.083142      0.043562
  H      -4.637089     -3.200955     -2.053492
  H      -3.165562     -3.764282     -1.277744
  H      -2.452123     -1.807686     -2.401613
  H      -3.935381     -0.925007     -2.053945
  H      -3.166476     -0.138070     -0.010117
  H      -1.586138     -0.502366     -0.663975
  H      -1.616737     -2.738695      0.402957
  H      -1.793463     -1.464633      1.597049
  H      -9.453855      2.037206      7.550143
  H      -8.650197      1.599526      9.074049
  H     -10.415204      1.786026      9.021275
  H     -10.608818     -0.221427      7.518277
  H      -9.803153     -0.654606      9.034293
  H      -7.563657     -0.428719      7.913028
  H      -8.378657     -0.022489      6.381903
  H      -8.793360     -4.252815      6.582525
  H      -6.985280     -5.773566      6.309266
  H      -5.914124     -4.402888      5.992583
  H      -7.760335     -7.184623      4.412037
  H      -8.913871     -5.911447      4.714156
  H      -9.297484     -7.139623      2.497015
  H      -7.823119     -6.389866      1.896655
  H      -9.322784     -4.748434      1.209969
  H     -10.485685     -5.096443      2.487450
  H      -9.407633     -3.709781      4.067136
  H      -9.073635     -2.832357      2.583999
  H      -7.007057     -2.980770      3.840393
  H      -6.845653     -3.984877      2.405200
  H      -5.894306      2.882606      9.391817
  H      -4.430545      3.393329      8.526786
  H      -4.293301      2.550068     10.084919
  H      -5.294977      0.466943      9.036537
  H      -5.429424      1.309926      7.487455
  H      -2.794142      0.719522      8.959872
  H      -2.936305      1.569058      7.399023
  H      -3.546427     -2.409750      6.187188
  H      -0.618127     -2.359213      5.757423
  H      -1.687363     -2.741063      4.406751
  H      -2.626394     -4.192771      7.692205
  H      -1.596435     -5.619523      7.585211
  H      -0.787154     -2.764574      8.286578
  H      -0.499733     -4.262808      9.163648
  H       1.636825     -4.091078      8.252203
  H       1.116989     -2.990438      6.985311
  H       0.693907     -6.029241      6.973788
  H       1.909285     -5.168739      6.027292
  H      -0.250058     -5.796174      4.786120
  H       0.271136     -4.131519      4.606208
  N      -4.710488     -3.103360      4.541528
  H      -5.362411     -2.486879      5.092397
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.155168224435
  N      -3.347157     -3.853105      2.021041
  C      -2.773061     -4.892487      1.145897
  C      -2.198537     -6.046713      1.933223
  N      -3.172692     -6.510910      2.944970
  C      -4.357840     -7.172070      2.374679
  C      -5.490687     -7.028406      3.363570
  N      -5.604440     -5.621666      3.800158
  Mo     -3.966767     -4.488286      3.799234
  N      -2.579591     -5.074413      5.095090
  C      -2.617515     -6.528468      5.341056
  C      -2.522112     -7.298999      4.025531
  H      -3.544161     -6.798120      5.875021
  H      -1.786263     -6.828870      5.994555
  H      -2.995349     -8.287613      4.110049
  H      -1.471432     -7.462305      3.749784
  H      -6.408149     -7.377329      2.878860
  H      -5.327347     -7.681470      4.240666
  H      -4.626280     -6.653550      1.444347
  H      -4.155468     -8.230653      2.137454
  H      -1.955506     -4.484406      0.535175
  H      -3.538203     -5.246456      0.433154
  H      -1.309066     -5.706127      2.479444
  H      -1.900543     -6.870574      1.260160
  C       0.504323      0.763210      3.981196
  C      -0.414802      1.872016      3.470382
  C      -1.729218      1.975021      4.229596
  O      -2.454691      0.717056      4.236413
  C      -3.120080      0.406014      3.088125
  O      -3.290458      1.167009      2.143211
  N      -3.561594     -0.883704      3.162464
  C      -4.335799     -1.500016      2.113041
  C      -3.625140     -2.578023      1.257043
  C      -4.598718     -2.893475      0.072464
  C      -3.907355     -2.958016     -1.290434
  C      -3.226847     -1.624768     -1.637644
  C      -2.549642     -0.971419     -0.410239
  C      -2.301444     -1.967712      0.727938
  C      -9.497297      1.408542      8.505244
  C      -9.660517     -0.068868      8.145797
  C      -8.464480     -0.563015      7.360604
  O      -8.664541     -1.979713      7.071183
  C      -7.622170     -2.597419      6.482199
  O      -6.564406     -2.020026      6.195192
  N      -7.885390     -3.911776      6.262188
  C      -6.894499     -4.834582      5.748253
  C      -6.978293     -5.144276      4.215415
  C      -8.088319     -6.207300      4.026204
  C      -8.645999     -6.259793      2.601718
  C      -9.411392     -4.961606      2.273634
  C      -8.878348     -3.780517      3.102211
  C      -7.374992     -3.898165      3.362316
  C      -4.844568      2.595140      9.163156
  C      -4.825571      1.254205      8.431490
  C      -3.414707      0.836556      8.065164
  O      -3.506742     -0.430483      7.370238
  C      -2.335684     -0.927576      6.886549
  O      -1.232978     -0.426217      7.053701
  N      -2.596883     -2.075410      6.190458
  C      -1.580811     -2.834850      5.508503
  C      -1.525796     -4.339845      5.849496
  C      -1.681959     -4.540460      7.369644
  C      -0.586666     -3.823044      8.180481
  C       0.815090     -3.937940      7.537608
  C       0.870634     -5.077092      6.520595
  C      -0.127963     -4.862016      5.375291
  H       0.714608      0.880674      5.054472
  H       1.461176      0.767801      3.440685
  H       0.044254     -0.226047      3.844068
  H      -0.631374      1.731991      2.400083
  H       0.084124      2.851114      3.561805
  H      -2.373726      2.757854      3.806574
  H      -1.554172      2.175380      5.295400
  H      -3.401538     -1.370010      4.039280
  H      -4.609319     -0.688201      1.427831
  H      -5.271341     -1.914439      2.514848
  H      -5.143580     -3.825167      0.289289
  H      -5.366318     -2.103477      0.033979
  H      -4.642799     -3.221285     -2.065711
  H      -3.160559     -3.766603     -1.294693
  H      -2.491554     -1.795543     -2.438168
  H      -3.975691     -0.931543     -2.050453
  H      -3.160313     -0.141808     -0.027720
  H      -1.589671     -0.519766     -0.699030
  H      -1.620920     -2.750612      0.367966
  H      -1.785838     -1.477042      1.565683
  H      -9.400884      2.031466      7.603515
  H      -8.601093      1.571824      9.122841
  H     -10.365013      1.771527      9.071521
  H     -10.576034     -0.218505      7.552378
  H      -9.765918     -0.673312      9.060253
  H      -7.530736     -0.450554      7.930279
  H      -8.351107     -0.024731      6.407283
  H      -8.785810     -4.256014      6.580317
  H      -6.991649     -5.785435      6.294431
  H      -5.909368     -4.422010      5.985101
  H      -7.755427     -7.189217      4.390232
  H      -8.911453     -5.920268      4.701550
  H      -9.296929     -7.137408      2.480543
  H      -7.822546     -6.387106      1.880977
  H      -9.319022     -4.741317      1.199522
  H     -10.485236     -5.094868      2.472542
  H      -9.409230     -3.719309      4.063615
  H      -9.079401     -2.830281      2.586025
  H      -7.009485     -2.981518      3.837997
  H      -6.847951     -3.978525      2.398379
  H      -5.872222      2.886693      9.420420
  H      -4.416266      3.395096      8.541030
  H      -4.265196      2.551042     10.097401
  H      -5.278952      0.469978      9.059256
  H      -5.428070      1.313425      7.510923
  H      -2.779738      0.716567      8.956766
  H      -2.934812      1.572336      7.401333
  H      -3.552569     -2.412835      6.195067
  H      -0.624538     -2.367900      5.772507
  H      -1.677037     -2.743373      4.407066
  H      -2.676182     -4.189037      7.682095
  H      -1.647461     -5.616466      7.592810
  H      -0.846006     -2.763136      8.308359
  H      -0.574947     -4.262283      9.188982
  H       1.577344     -4.087367      8.315483
  H       1.078393     -2.993424      7.034330
  H       0.650650     -6.031403      7.028957
  H       1.884468     -5.178231      6.103463
  H      -0.250277     -5.802611      4.820291
  H       0.278203     -4.139440      4.648177
  N      -4.707498     -3.106592      4.529834
  H      -5.357057     -2.492714      5.086085
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.155170455316
  N      -3.344578     -3.852950      2.017530
  C      -2.767989     -4.892765      1.144426
  C      -2.195441     -6.046655      1.933803
  N      -3.171728     -6.510541      2.943670
  C      -4.356014     -7.171310      2.371351
  C      -5.490751     -7.027358      3.358046
  N      -5.604140     -5.620935      3.795697
  Mo     -3.966276     -4.487439      3.795264
  N      -2.580926     -5.073516      5.093074
  C      -2.619402     -6.527452      5.340215
  C      -2.523183     -7.298653      4.025384
  H      -3.546508     -6.796374      5.873764
  H      -1.788697     -6.827745      5.994475
  H      -2.997480     -8.286763      4.110008
  H      -1.472331     -7.463174      3.750995
  H      -6.407442     -7.375146      2.870959
  H      -5.329997     -7.681293      4.234975
  H      -4.622715     -6.653008      1.440377
  H      -4.153549     -8.230005      2.134660
  H      -1.948553     -4.485313      0.535750
  H      -3.531084     -5.247185      0.429689
  H      -1.307368     -5.706058      2.482311
  H      -1.895887     -6.870750      1.261711
  C       0.508365      0.767229      3.976917
  C      -0.413989      1.872409      3.464298
  C      -1.728098      1.973762      4.224458
  O      -2.452038      0.714908      4.230482
  C      -3.118479      0.404533      3.082735
  O      -3.288755      1.165443      2.137687
  N      -3.560924     -0.884828      3.157410
  C      -4.334862     -1.501225      2.107777
  C      -3.623658     -2.579072      1.252238
  C      -4.596975     -2.896603      0.068064
  C      -3.905537     -2.960089     -1.294733
  C      -3.229795     -1.624567     -1.642283
  C      -2.549903     -0.971709     -0.415875
  C      -2.300907     -1.968095      0.722097
  C      -9.487663      1.401961      8.520375
  C      -9.652906     -0.074219      8.157128
  C      -8.458627     -0.567469      7.368784
  O      -8.660262     -1.983291      7.075719
  C      -7.618676     -2.600357      6.484635
  O      -6.560517     -2.023179      6.198578
  N      -7.882997     -3.913964      6.261490
  C      -6.892698     -4.836555      5.745881
  C      -6.977771     -5.144371      4.212692
  C      -8.087473     -6.207627      4.023222
  C      -8.646383     -6.258899      2.599252
  C      -9.412038     -4.960416      2.272626
  C      -8.879314     -3.780367      3.102795
  C      -7.375701     -3.897431      3.361446
  C      -4.843317      2.599470      9.163185
  C      -4.825481      1.258095      8.432440
  C      -3.415273      0.840075      8.063858
  O      -3.508533     -0.427467      7.369927
  C      -2.338118     -0.924465      6.884408
  O      -1.235136     -0.422954      7.049587
  N      -2.599977     -2.072322      6.188677
  C      -1.583457     -2.833471      5.509428
  C      -1.530592     -4.338371      5.851526
  C      -1.692717     -4.538740      7.371134
  C      -0.600483     -3.821581      8.186358
  C       0.803669     -3.936315      7.548768
  C       0.863147     -5.076032      6.532598
  C      -0.130797     -4.861246      5.383105
  H       0.721445      0.889235      5.049110
  H       1.463798      0.771259      3.433874
  H       0.049584     -0.223336      3.844941
  H      -0.630801      1.729510      2.394423
  H       0.082411      2.853072      3.552985
  H      -2.373565      2.756209      3.802240
  H      -1.552218      2.173669      5.290184
  H      -3.402189     -1.370547      4.034789
  H      -4.608691     -0.689582      1.422495
  H      -5.270094     -1.916161      2.509748
  H      -5.140296     -3.829155      0.285162
  H      -5.365893     -2.107855      0.029331
  H      -4.640117     -3.225971     -2.069940
  H      -3.156017     -3.766204     -1.298337
  H      -2.497208     -1.791648     -2.446041
  H      -3.982354     -0.932863     -2.050884
  H      -3.158906     -0.141270     -0.032523
  H      -1.589657     -0.521597     -0.706136
  H      -1.620569     -2.750689      0.361282
  H      -1.784787     -1.477307      1.559541
  H      -9.391717      2.027293      7.620266
  H      -8.590521      1.562642      9.137288
  H     -10.354359      1.764113      9.088739
  H     -10.569397     -0.221316      7.564563
  H      -9.757445     -0.681161      9.070041
  H      -7.523803     -0.457356      7.937134
  H      -8.346323     -0.026865      6.416637
  H      -8.782786     -4.258596      6.581009
  H      -6.990008     -5.788038      6.290930
  H      -5.907199     -4.424763      5.982560
  H      -7.753808     -7.189882      4.385617
  H      -8.910124     -5.921853      4.699706
  H      -9.297464     -7.136406      2.478056
  H      -7.823570     -6.385798      1.877705
  H      -9.319539     -4.738852      1.198793
  H     -10.485903     -5.094022      2.471210
  H      -9.409320     -3.721482      4.064842
  H      -9.081686     -2.829347      2.588574
  H      -7.010180     -2.981205      3.837936
  H      -6.849377     -3.976295      2.396994
  H      -5.870493      2.891324      9.421982
  H      -4.415963      3.399000      8.539841
  H      -4.262413      2.555954     10.096515
  H      -5.277642      0.474326      9.061661
  H      -5.429544      1.316614      7.512846
  H      -2.778863      0.720096      8.954430
  H      -2.936384      1.575810      7.399324
  H      -3.555088     -2.411340      6.197452
  H      -0.627215     -2.368012      5.776156
  H      -1.676395     -2.742005      4.407776
  H      -2.688172     -4.187405      7.679851
  H      -1.659346     -5.614767      7.594221
  H      -0.860365     -2.761789      8.313757
  H      -0.592526     -4.261339      9.194686
  H       1.563043     -4.084955      8.329583
  H       1.068453     -2.992036      7.045842
  H       0.641057     -6.030074      7.040573
  H       1.878427     -5.177430      6.119706
  H      -0.250937     -5.801853      4.827668
  H       0.278600     -4.138826      4.657674
  N      -4.707214     -3.106388      4.526696
  H      -5.356173     -2.494006      5.085211
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.155171746049
  N      -3.344232     -3.852900      2.017086
  C      -2.767131     -4.892581      1.144166
  C      -2.195033     -6.046634      1.933651
  N      -3.171767     -6.510572      2.943075
  C      -4.355983     -7.171029      2.370272
  C      -5.490853     -7.027346      3.356850
  N      -5.604071     -5.621149      3.795263
  Mo     -3.966214     -4.487535      3.794655
  N      -2.581048     -5.073834      5.092439
  C      -2.619899     -6.527758      5.339654
  C      -2.523662     -7.298967      4.024852
  H      -3.547141     -6.796409      5.873112
  H      -1.789332     -6.828187      5.994057
  H      -2.998321     -8.286917      4.109375
  H      -1.472826     -7.463874      3.750618
  H      -6.407560     -7.374710      2.869448
  H      -5.330356     -7.681729      4.233507
  H      -4.622460     -6.652322      1.439449
  H      -4.153559     -8.229655      2.133211
  H      -1.947243     -4.485073      0.536113
  H      -3.529774     -5.246846      0.428855
  H      -1.307168     -5.706242      2.482595
  H      -1.895305     -6.870660      1.261533
  C       0.509854      0.770581      3.978476
  C      -0.413149      1.874379      3.464088
  C      -1.728028      1.975132      4.223008
  O      -2.450998      0.715712      4.229146
  C      -3.118160      0.405138      3.081877
  O      -3.289295      1.165944      2.136912
  N      -3.559957     -0.884469      3.156767
  C      -4.334201     -1.501067      2.107451
  C      -3.623358     -2.579018      1.251797
  C      -4.597094     -2.896527      0.067958
  C      -3.906209     -2.959691     -1.295133
  C      -3.230562     -1.624127     -1.642737
  C      -2.550190     -0.971491     -0.416488
  C      -2.300760     -1.968199      0.721122
  C      -9.487372      1.401353      8.519807
  C      -9.652153     -0.075053      8.157301
  C      -8.457367     -0.568659      7.369957
  O      -8.659000     -1.984554      7.077189
  C      -7.617661     -2.601554      6.485630
  O      -6.559719     -2.024280      6.199006
  N      -7.882082     -3.915143      6.262362
  C      -6.891960     -4.837590      5.746113
  C      -6.977625     -5.144901      4.212879
  C      -8.087226     -6.208304      4.023537
  C      -8.647223     -6.259001      2.599967
  C      -9.413089     -4.960399      2.274293
  C      -8.879845     -3.780643      3.104519
  C      -7.376060     -3.897770      3.362162
  C      -4.842408      2.599995      9.162317
  C      -4.825117      1.258974      8.430911
  C      -3.414988      0.840275      8.062833
  O      -3.508595     -0.427052      7.368534
  C      -2.338154     -0.924482      6.883591
  O      -1.235069     -0.423315      7.049126
  N      -2.600031     -2.072481      6.188053
  C      -1.583339     -2.833914      5.509402
  C      -1.531139     -4.338764      5.851582
  C      -1.694491     -4.538966      7.371066
  C      -0.602813     -3.821865      8.187064
  C       0.801864     -3.937169      7.550713
  C       0.861805     -5.077049      6.534758
  C      -0.131033     -4.861970      5.384350
  H       0.721743      0.893629      5.050796
  H       1.465868      0.775314      3.436443
  H       0.052377     -0.220611      3.846772
  H      -0.628854      1.730348      2.394140
  H       0.082177      2.855631      3.552356
  H      -2.373697      2.756824      3.799704
  H      -1.553230      2.175814      5.288768
  H      -3.400464     -1.370187      4.034115
  H      -4.608231     -0.689459      1.422189
  H      -5.269279     -1.915917      2.509800
  H      -5.140142     -3.829230      0.285108
  H      -5.366180     -2.107908      0.029709
  H      -4.641149     -3.225338     -2.070087
  H      -3.156725     -3.765828     -1.299246
  H      -2.498230     -1.791197     -2.446740
  H      -3.983180     -0.932322     -2.051052
  H      -3.159033     -0.141126     -0.032710
  H      -1.590052     -0.521338     -0.707054
  H      -1.620829     -2.750833      0.359648
  H      -1.784028     -1.477753      1.558376
  H      -9.391631      2.026268      7.619391
  H      -8.590301      1.562661      9.136662
  H     -10.354206      1.763470      9.087988
  H     -10.568221     -0.222591      7.564184
  H      -9.757240     -0.681492      9.070484
  H      -7.522915     -0.458564      7.938933
  H      -8.344294     -0.028340      6.417747
  H      -8.781704     -4.259858      6.582243
  H      -6.989052     -5.789281      6.290844
  H      -5.906372     -4.425895      5.982568
  H      -7.753046     -7.190703      4.385092
  H      -8.909471     -5.923162      4.700786
  H      -9.298432     -7.136448      2.478979
  H      -7.824998     -6.385718      1.877725
  H      -9.321275     -4.738488      1.200470
  H     -10.486835     -5.094058      2.473511
  H      -9.409198     -3.722171      4.066951
  H      -9.082615     -2.829428      2.590808
  H      -7.010201     -2.981648      3.838602
  H      -6.850313     -3.976443      2.397372
  H      -5.869504      2.892574      9.420594
  H      -4.413998      3.399499      8.539655
  H      -4.262143      2.555560     10.096001
  H      -5.278145      0.475191      9.059500
  H      -5.428648      1.318399      7.511026
  H      -2.778997      0.719599      8.953615
  H      -2.935413      1.575964      7.398738
  H      -3.555211     -2.411320      6.196578
  H      -0.627132     -2.368847      5.777008
  H      -1.675286     -2.742156      4.407699
  H      -2.690154     -4.187506      7.678965
  H      -1.661473     -5.614984      7.594238
  H      -0.862567     -2.761968      8.313901
  H      -0.595890     -4.261335      9.195530
  H       1.560518     -4.085937      8.332205
  H       1.067331     -2.993063      7.047827
  H       0.638854     -6.030944      7.042615
  H       1.877353     -5.178879      6.122803
  H      -0.250858     -5.802504      4.828736
  H       0.279248     -4.139593      4.659374
  N      -4.707073     -3.106541      4.526269
  H      -5.355905     -2.494234      5.084967
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.155170267702
  N      -3.344131     -3.852606      2.016721
  C      -2.766891     -4.892159      1.143744
  C      -2.194877     -6.046273      1.933167
  N      -3.171747     -6.510241      2.942430
  C      -4.355969     -7.170555      2.369482
  C      -5.490796     -7.027186      3.356164
  N      -5.603944     -5.621168      3.795160
  Mo     -3.966148     -4.487405      3.794316
  N      -2.581108     -5.073807      5.092028
  C      -2.620075     -6.527783      5.339062
  C      -2.523768     -7.298829      4.024173
  H      -3.547381     -6.796417      5.872411
  H      -1.789582     -6.828319      5.993518
  H      -2.998538     -8.286738      4.108579
  H      -1.472940     -7.463837      3.749976
  H      -6.407549     -7.374312      2.868659
  H      -5.330319     -7.681898      4.232576
  H      -4.622502     -6.651568      1.438829
  H      -4.153536     -8.229107      2.132098
  H      -1.946912     -4.484593      0.535850
  H      -3.529429     -5.246348      0.428285
  H      -1.307080     -5.705977      2.482274
  H      -1.895117     -6.870252      1.261007
  C       0.510353      0.770812      3.978315
  C      -0.412866      1.874509      3.464116
  C      -1.727718      1.975002      4.223130
  O      -2.450584      0.715527      4.228999
  C      -3.117996      0.405254      3.081791
  O      -3.289259      1.166250      2.137011
  N      -3.559946     -0.884316      3.156572
  C      -4.334122     -1.500833      2.107157
  C      -3.623153     -2.578662      1.251483
  C      -4.596746     -2.896076      0.067483
  C      -3.905706     -2.959337     -1.295524
  C      -3.229639     -1.623950     -1.643108
  C      -2.549992     -0.971036     -0.416635
  C      -2.300541     -1.967737      0.720979
  C      -9.487626      1.401408      8.519007
  C      -9.651886     -0.075265      8.157368
  C      -8.456825     -0.569041      7.370558
  O      -8.658242     -1.985077      7.078268
  C      -7.617007     -2.601911      6.486341
  O      -6.559329     -2.024429      6.199195
  N      -7.881282     -3.915553      6.263169
  C      -6.891172     -4.837768      5.746484
  C      -6.977419     -5.145132      4.213281
  C      -8.086889     -6.208778      4.024469
  C      -8.647817     -6.259525      2.601268
  C      -9.413988     -4.960998      2.276000
  C      -8.880375     -3.781180      3.105882
  C      -7.376428     -3.898130      3.362663
  C      -4.842667      2.600343      9.161821
  C      -4.825428      1.259605      8.429900
  C      -3.415245      0.840662      8.062329
  O      -3.508847     -0.426528      7.367766
  C      -2.338315     -0.924174      6.883275
  O      -1.235217     -0.423087      7.048982
  N      -2.600089     -2.072473      6.188192
  C      -1.583397     -2.833939      5.509554
  C      -1.531423     -4.338829      5.851548
  C      -1.695261     -4.539233      7.370961
  C      -0.603755     -3.822388      8.187382
  C       0.801160     -3.938086      7.551595
  C       0.861115     -5.077782      6.535438
  C      -0.131193     -4.862087      5.384686
  H       0.722198      0.893682      5.050665
  H       1.466406      0.775910      3.436341
  H       0.053158     -0.220470      3.846361
  H      -0.628617      1.730562      2.394161
  H       0.082283      2.855845      3.552438
  H      -2.373422      2.756747      3.799974
  H      -1.552878      2.175445      5.288923
  H      -3.400282     -1.370163      4.033814
  H      -4.608204     -0.689149      1.422009
  H      -5.269154     -1.915834      2.509448
  H      -5.139909     -3.828733      0.284549
  H      -5.365751     -2.107383      0.029156
  H      -4.640654     -3.224756     -2.070551
  H      -3.156447     -3.765675     -1.299589
  H      -2.496742     -1.791465     -2.446507
  H      -3.981801     -0.932135     -2.052237
  H      -3.159334     -0.140967     -0.033001
  H      -1.589964     -0.520441     -0.706876
  H      -1.620508     -2.750284      0.359511
  H      -1.783901     -1.477276      1.558277
  H      -9.392477      2.025873      7.618219
  H      -8.590423      1.563475      9.135473
  H     -10.354434      1.763415      9.087297
  H     -10.567757     -0.223408      7.564094
  H      -9.757033     -0.681184      9.070887
  H      -7.522528     -0.458679      7.939744
  H      -8.343516     -0.029062      6.418184
  H      -8.780677     -4.260456      6.583479
  H      -6.987844     -5.789501      6.291216
  H      -5.905587     -4.425856      5.982558
  H      -7.752240     -7.191144      4.385684
  H      -8.908791     -5.923942      4.702261
  H      -9.299049     -7.137021      2.480754
  H      -7.826092     -6.386233      1.878455
  H      -9.322822     -4.739140      1.202111
  H     -10.487609     -5.094731      2.475845
  H      -9.409135     -3.722809      4.068640
  H      -9.083587     -2.829981      2.592316
  H      -7.010388     -2.981933      3.838820
  H      -6.851187     -3.976821      2.397597
  H      -5.869794      2.893246      9.419600
  H      -4.413565      3.399928      8.539738
  H      -4.262976      2.555316     10.095834
  H      -5.278993      0.475714      9.057966
  H      -5.428490      1.319582      7.509743
  H      -2.779630      0.719579      8.953328
  H      -2.935239      1.576413      7.398625
  H      -3.555439     -2.410873      6.196113
  H      -0.627169     -2.369146      5.777574
  H      -1.674980     -2.741844      4.407859
  H      -2.690984     -4.187705      7.678581
  H      -1.662468     -5.615296      7.593958
  H      -0.863316     -2.762423      8.314030
  H      -0.597377     -4.261802      9.195874
  H       1.559437     -4.087264      8.333371
  H       1.067129     -2.993989      7.048960
  H       0.637631     -6.031719      7.042975
  H       1.876751     -5.179845      6.123867
  H      -0.250913     -5.802361      4.828611
  H       0.279566     -4.139473      4.660220
  N      -4.707040     -3.106356      4.525841
  H      -5.355830     -2.493977      5.084494
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.155171913140
  N      -3.344328     -3.851635      2.016189
  C      -2.767054     -4.890771      1.142731
  C      -2.194773     -6.044984      1.931718
  N      -3.171543     -6.509189      2.940938
  C      -4.355796     -7.169449      2.368008
  C      -5.490367     -7.026914      3.355121
  N      -5.603588     -5.621238      3.795199
  Mo     -3.966089     -4.487005      3.793900
  N      -2.581156     -5.073548      5.091315
  C      -2.619915     -6.527704      5.337633
  C      -2.523387     -7.298110      4.022394
  H      -3.547223     -6.796680      5.870786
  H      -1.789423     -6.828386      5.992022
  H      -2.997949     -8.286154      4.106422
  H      -1.472541     -7.462803      3.748099
  H      -6.407200     -7.373817      2.867600
  H      -5.329644     -7.682207      4.231048
  H      -4.622759     -6.649986      1.437745
  H      -4.153194     -8.227815      2.129937
  H      -1.947263     -4.482917      0.534777
  H      -3.529668     -5.244848      0.427301
  H      -1.306978     -5.704751      2.480874
  H      -1.895026     -6.868799      1.259352
  C       0.511522      0.767955      3.977694
  C      -0.411123      1.872468      3.464242
  C      -1.725531      1.973752      4.223958
  O      -2.449368      0.714845      4.229569
  C      -3.117287      0.405453      3.082424
  O      -3.288228      1.166835      2.137902
  N      -3.560307     -0.883766      3.157025
  C      -4.334283     -1.499894      2.107250
  C      -3.623087     -2.577375      1.251337
  C      -4.596387     -2.894225      0.066914
  C      -3.904991     -2.957985     -1.295900
  C      -3.227446     -1.623267     -1.643468
  C      -2.549724     -0.969674     -0.416377
  C      -2.300367     -1.966248      0.721354
  C      -9.489147      1.401246      8.517319
  C      -9.652281     -0.075943      8.157308
  C      -8.456727     -0.569785      7.371304
  O      -8.657480     -1.986108      7.079866
  C      -7.616357     -2.602443      6.487214
  O      -6.559251     -2.024395      6.199100
  N      -7.879980     -3.916317      6.264595
  C      -6.889667     -4.837981      5.747326
  C      -6.976964     -5.145723      4.214247
  C      -8.086105     -6.209967      4.026627
  C      -8.648844     -6.261067      2.604155
  C      -9.415700     -4.962788      2.279487
  C      -8.881501     -3.782697      3.108574
  C      -7.377223     -3.899102      3.363700
  C      -4.843525      2.601973      9.159674
  C      -4.826301      1.261472      8.427334
  C      -3.415983      0.841832      8.061068
  O      -3.509563     -0.425371      7.366520
  C      -2.338792     -0.923750      6.883371
  O      -1.235637     -0.422948      7.049660
  N      -2.600321     -2.072557      6.189059
  C      -1.583637     -2.833740      5.510122
  C      -1.531818     -4.338783      5.851458
  C      -1.696239     -4.539792      7.370747
  C      -0.605001     -3.823304      8.187778
  C       0.800253     -3.939500      7.552765
  C       0.860202     -5.078721      6.536066
  C      -0.131361     -4.861844      5.384914
  H       0.723853      0.890274      5.050008
  H       1.467399      0.772595      3.435398
  H       0.053624     -0.222973      3.845497
  H      -0.627527      1.728954      2.394357
  H       0.084777      2.853428      3.552524
  H      -2.370751      2.756212      3.801401
  H      -1.549955      2.173580      5.289738
  H      -3.400538     -1.369985      4.034004
  H      -4.608417     -0.687943      1.422443
  H      -5.269280     -1.915231      2.509284
  H      -5.140183     -3.826560      0.283798
  H      -5.364904     -2.105075      0.028352
  H      -4.640011     -3.222706     -2.071098
  H      -3.156527     -3.765041     -1.299808
  H      -2.493025     -1.792152     -2.445196
  H      -3.978221     -0.931285     -2.054832
  H      -3.160335     -0.140310     -0.033221
  H      -1.589940     -0.517977     -0.705709
  H      -1.620011     -2.748634      0.360119
  H      -1.784099     -1.475678      1.558814
  H      -9.395298      2.024888      7.615833
  H      -8.591628      1.564828      9.132931
  H     -10.355867      1.762940      9.085944
  H     -10.567868     -0.225358      7.563907
  H      -9.757275     -0.680926      9.071464
  H      -7.522669     -0.458721      7.940752
  H      -8.343236     -0.030397      6.418619
  H      -8.778855     -4.261727      6.585818
  H      -6.985309     -5.789704      6.292255
  H      -5.904189     -4.425369      5.982589
  H      -7.750479     -7.192180      4.387357
  H      -8.907366     -5.925647      4.705413
  H      -9.300069     -7.138719      2.484726
  H      -7.828110     -6.387837      1.880227
  H      -9.325791     -4.741150      1.205448
  H     -10.489071     -5.096728      2.480546
  H      -9.409121     -3.724490      4.071959
  H      -9.085674     -2.831608      2.595192
  H      -7.010976     -2.982687      3.839285
  H      -6.852933     -3.977825      2.398122
  H      -5.870757      2.895557      9.416255
  H      -4.413057      3.401466      8.538411
  H      -4.265037      2.556211     10.094398
  H      -5.280939      0.477633      9.054686
  H      -5.428390      1.322086      7.506587
  H      -2.781226      0.720403      8.952631
  H      -2.935026      1.577381      7.397843
  H      -3.556098     -2.409803      6.195207
  H      -0.627388     -2.369376      5.778814
  H      -1.674793     -2.740914      4.408466
  H      -2.692056     -4.188282      7.678072
  H      -1.663630     -5.615950      7.593301
  H      -0.864336     -2.763247      8.314130
  H      -0.599368     -4.262618      9.196315
  H       1.557996     -4.089435      8.334908
  H       1.066969     -2.995331      7.050659
  H       0.635992     -6.032841      7.042941
  H       1.875940     -5.181014      6.125023
  H      -0.250853     -5.801516      4.827781
  H       0.280029     -4.138549      4.661489
  N      -4.707165     -3.105861      4.525137
  H      -5.356020     -2.493450      5.083614
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5683436-B4hw/orca E -6507.155171771230
  N      -3.344426     -3.851254      2.015914
  C      -2.767302     -4.890317      1.142270
  C      -2.194838     -6.044532      1.931089
  N      -3.171441     -6.508779      2.940442
  C      -4.355746     -7.169068      2.367669
  C      -5.490185     -7.026703      3.354961
  N      -5.603424     -5.621091      3.795218
  Mo     -3.966038     -4.486726      3.793718
  N      -2.581152     -5.073345      5.091111
  C      -2.619776     -6.527562      5.337160
  C      -2.523109     -7.297717      4.021785
  H      -3.547079     -6.796729      5.870220
  H      -1.789271     -6.828278      5.991509
  H      -2.997429     -8.285890      4.105657
  H      -1.472223     -7.462107      3.747467
  H      -6.407061     -7.373600      2.867522
  H      -5.329317     -7.682089      4.230787
  H      -4.622900     -6.649565      1.437483
  H      -4.153130     -8.227405      2.129476
  H      -1.947683     -4.482412      0.534128
  H      -3.530073     -5.244396      0.427010
  H      -1.306966     -5.704281      2.480119
  H      -1.895172     -6.868322      1.258663
  C       0.511791      0.766216      3.977422
  C      -0.410364      1.871279      3.464265
  C      -1.724608      1.973086      4.224198
  O      -2.449029      0.714526      4.229726
  C      -3.117042      0.405486      3.082546
  O      -3.287639      1.166984      2.138054
  N      -3.560641     -0.883524      3.157101
  C      -4.334443     -1.499532      2.107143
  C      -3.623095     -2.576898      1.251188
  C      -4.596224     -2.893547      0.066573
  C      -3.904616     -2.957586     -1.296131
  C      -3.226478     -1.623145     -1.643710
  C      -2.549551     -0.969238     -0.416379
  C      -2.300299     -1.965671      0.721488
  C      -9.489717      1.401245      8.516902
  C      -9.652511     -0.076089      8.157318
  C      -8.456802     -0.569867      7.371507
  O      -8.657280     -1.986282      7.080308
  C      -7.616179     -2.602403      6.487391
  O      -6.559373     -2.024068      6.198744
  N      -7.879480     -3.916392      6.265105
  C      -6.889099     -4.837851      5.747618
  C      -6.976762     -5.145766      4.214585
  C      -8.085769     -6.210249      4.027435
  C      -8.649087     -6.261614      2.605199
  C      -9.416153     -4.963442      2.280574
  C      -8.881878     -3.783197      3.109381
  C      -7.377491     -3.899323      3.364010
  C      -4.844151      2.602281      9.159249
  C      -4.826772      1.261679      8.427093
  C      -3.416428      0.842285      8.060629
  O      -3.509888     -0.425039      7.366301
  C      -2.339024     -0.923586      6.883526
  O      -1.235877     -0.422821      7.050007
  N      -2.600445     -2.072527      6.189430
  C      -1.583742     -2.833547      5.510363
  C      -1.531913     -4.338675      5.851440
  C      -1.696470     -4.539951      7.370687
  C      -0.605303     -3.823589      8.187914
  C       0.800017     -3.939788      7.553049
  C       0.860008     -5.078811      6.536126
  C      -0.131395     -4.861621      5.384914
  H       0.724348      0.888278      5.049721
  H       1.467577      0.770393      3.434968
  H       0.053325     -0.224448      3.845163
  H      -0.626986      1.728029      2.394390
  H       0.086058      2.851967      3.552616
  H      -2.369538      2.755919      3.801888
  H      -1.548733      2.172661      5.289978
  H      -3.400932     -1.369905      4.033979
  H      -4.608535     -0.687512      1.422407
  H      -5.269477     -1.914975      2.509003
  H      -5.140318     -3.825721      0.283408
  H      -5.364511     -2.104188      0.027828
  H      -4.639599     -3.222124     -2.071422
  H      -3.156438     -3.764903     -1.299875
  H      -2.491449     -1.792564     -2.444768
  H      -3.976715     -0.931113     -2.055964
  H      -3.160664     -0.140116     -0.033499
  H      -1.589847     -0.517125     -0.705324
  H      -1.619748     -2.748001      0.360487
  H      -1.784291     -1.474974      1.559034
  H      -9.396114      2.024657      7.615234
  H      -8.592174      1.565224      9.132376
  H     -10.356466      1.762878      9.085521
  H     -10.568035     -0.225885      7.563920
  H      -9.757405     -0.680826      9.071646
  H      -7.522821     -0.458539      7.941030
  H      -8.343308     -0.030629      6.418742
  H      -8.778113     -4.262023      6.586771
  H      -6.984371     -5.789547      6.292651
  H      -5.903653     -4.424988      5.982576
  H      -7.749812     -7.192368      4.388111
  H      -8.906832     -5.926032      4.706501
  H      -9.300336     -7.139314      2.486249
  H      -7.828692     -6.388535      1.880916
  H      -9.326542     -4.741925      1.206485
  H     -10.489459     -5.097460      2.481920
  H      -9.409173     -3.725049      4.072944
  H      -9.086411     -2.832179      2.596014
  H      -7.011241     -2.982802      3.839378
  H      -6.853501     -3.978068      2.398274
  H      -5.871412      2.895686      9.415922
  H      -4.413927      3.401776      8.537822
  H      -4.265530      2.556756     10.093901
  H      -5.281100      0.477828      9.054653
  H      -5.429067      1.322015      7.506462
  H      -2.781484      0.721176      8.952101
  H      -2.935758      1.577833      7.397191
  H      -3.556327     -2.409488      6.195050
  H      -0.627500     -2.369249      5.779173
  H      -1.674868     -2.740574      4.408714
  H      -2.692302     -4.188471      7.677992
  H      -1.663875     -5.616148      7.593060
  H      -0.864624     -2.763533      8.314297
  H      -0.599805     -4.262964      9.196423
  H       1.557659     -4.089926      8.335249
  H       1.066871     -2.995548      7.051146
  H       0.635676     -6.033020      7.042787
  H       1.875773     -5.181084      6.125235
  H      -0.250838     -5.801112      4.827465
  H       0.280094     -4.138097      4.661777
  N      -4.707189     -3.105534      4.524791
  H      -5.356079     -2.493062      5.083166
