128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6506.802023062916
  N      -2.566413     -3.625404      2.603618
  C      -1.607397     -4.662167      2.300145
  C      -1.912328     -5.990912      3.036837
  N      -3.331201     -6.125350      3.386828
  C      -4.127177     -6.363334      2.177379
  C      -5.595506     -5.990211      2.386134
  N      -5.768879     -4.598967      2.814471
  Mo     -4.101153     -4.123837      4.032984
  N      -3.782024     -5.115336      5.820868
  C      -3.969259     -6.544007      5.769372
  C      -3.536920     -7.175740      4.400578
  H      -5.039720     -6.748928      5.915526
  H      -3.453099     -7.052526      6.587228
  H      -4.320235     -7.859198      4.067925
  H      -2.626810     -7.767604      4.522859
  H      -6.126648     -6.181569      1.442263
  H      -6.000004     -6.681951      3.142619
  H      -3.722631     -5.712221      1.408566
  H      -4.056690     -7.405462      1.840974
  H      -0.583723     -4.348021      2.596639
  H      -1.567938     -4.851081      1.221962
  H      -1.336258     -5.996376      3.961682
  H      -1.578199     -6.833605      2.418310
  C      -0.879371      2.644788      2.244562
  C      -2.284884      2.793934      1.669337
  C      -3.378589      2.544181      2.704141
  O      -3.394915      1.162970      3.212651
  C      -4.034367      0.252057      2.456676
  O      -4.609328      0.540513      1.417415
  N      -4.092999     -0.992039      3.033230
  C      -4.230244     -2.115296      2.125240
  C      -2.921561     -2.684645      1.534161
  C      -3.280056     -3.302080      0.136388
  C      -2.146193     -3.288007     -0.892901
  C      -1.779681     -1.847616     -1.262029
  C      -1.958780     -0.912028     -0.058677
  C      -1.782693     -1.654286      1.267198
  C      -8.721201     -2.043074     11.454767
  C      -8.868817     -2.491378     10.001245
  C      -7.558810     -3.075504      9.480132
  O      -7.783174     -3.631505      8.140543
  C      -6.861579     -3.638121      7.215070
  O      -5.705690     -3.201951      7.302048
  N      -7.362505     -4.149531      6.054418
  C      -6.618946     -4.763623      4.986509
  C      -7.033233     -4.394805      3.548158
  C      -8.245981     -5.246395      3.086761
  C      -8.855677     -4.703849      1.796069
  C      -9.574914     -3.377846      2.065416
  C      -8.982886     -2.688572      3.299028
  C      -7.467832     -2.898923      3.425313
  C      -2.568296      3.516302      7.050282
  C      -3.344222      2.259101      6.661062
  C      -2.419482      1.187387      6.085877
  O      -3.171018     -0.010597      5.760834
  C      -2.388546     -1.061211      5.219154
  O      -1.487294     -0.855001      4.373117
  N      -2.732730     -2.204159      5.772408
  C      -2.133944     -3.469362      5.454168
  C      -2.532523     -4.606730      6.431611
  C      -2.802785     -4.099818      7.880667
  C      -1.503587     -3.821936      8.635653
  C      -0.741133     -5.119784      8.936322
  C      -1.127074     -6.208751      7.935121
  C      -1.343488     -5.615148      6.538658
  H      -0.701111      3.396291      3.007343
  H      -0.143650      2.765714      1.456644
  H      -0.751572      1.654381      2.694944
  H      -2.436284      2.102604      0.836998
  H      -2.425984      3.810441      1.302139
  H      -4.368512      2.739273      2.283320
  H      -3.219696      3.134651      3.606892
  H      -3.291463     -1.250768      3.596582
  H      -4.982694     -1.862946      1.349181
  H      -4.524323     -3.018659      2.697988
  H      -3.675945     -4.312048      0.275165
  H      -4.104037     -2.713150     -0.277452
  H      -2.475042     -3.825899     -1.781307
  H      -1.272107     -3.803127     -0.494232
  H      -0.745784     -1.818156     -1.599881
  H      -2.412863     -1.496266     -2.074482
  H      -2.957269     -0.461065     -0.056601
  H      -1.235174     -0.098665     -0.103580
  H      -0.833197     -2.197420      1.263515
  H      -1.706452     -0.940759      2.100436
  H      -7.948864     -1.284870     11.546507
  H      -8.464987     -2.885978     12.087902
  H      -9.663201     -1.625848     11.793674
  H      -9.160160     -1.651435      9.368080
  H      -9.636093     -3.261406      9.926308
  H      -7.224860     -3.907348     10.107180
  H      -6.753848     -2.335216      9.408951
  H      -8.314065     -4.456514      6.181127
  H      -6.707588     -5.855756      5.104043
  H      -5.559727     -4.415084      5.017785
  H      -7.961441     -6.287640      2.955938
  H      -8.993472     -5.219346      3.881091
  H      -9.551527     -5.431118      1.384076
  H      -8.046248     -4.558110      1.075863
  H      -9.476554     -2.724912      1.199760
  H     -10.634984     -3.550016      2.239497
  H      -9.453881     -3.055296      4.212463
  H      -9.169009     -1.613518      3.255111
  H      -7.141021     -2.326125      4.299196
  H      -6.978024     -2.458204      2.540852
  H      -3.261276      4.255224      7.439102
  H      -2.056738      3.930314      6.187614
  H      -1.835734      3.282790      7.816238
  H      -3.850684      1.831850      7.530506
  H      -4.108809      2.479610      5.910483
  H      -1.649351      0.900942      6.813208
  H      -1.923609      1.525677      5.170587
  H      -3.774194     -2.409556      5.457375
  H      -1.031015     -3.350775      5.325692
  H      -2.513275     -3.908141      4.490873
  H      -3.416877     -3.191904      7.844010
  H      -3.395336     -4.853086      8.404716
  H      -0.908572     -3.141963      8.012490
  H      -1.732986     -3.289762      9.558147
  H      -0.974126     -5.460954      9.942783
  H       0.328474     -4.925153      8.884586
  H      -2.037691     -6.713424      8.258909
  H      -0.334871     -6.953926      7.876902
  H      -1.475647     -6.432290      5.831675
  H      -0.427604     -5.088637      6.250769
  N      -4.289705     -2.277898      5.078860
  H      -4.794510     -1.448389      4.747555
  H      -3.891285     -2.065894      6.000267
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.005332671889
  N      -2.574226     -3.613258      2.610330
  C      -1.606594     -4.643912      2.308461
  C      -1.902260     -5.972725      3.045848
  N      -3.323094     -6.115601      3.393499
  C      -4.115352     -6.360680      2.180265
  C      -5.583789     -5.998525      2.387819
  N      -5.764200     -4.607466      2.817755
  Mo     -4.104740     -4.116184      4.039958
  N      -3.778982     -5.111019      5.826817
  C      -3.964199     -6.540788      5.773925
  C      -3.527484     -7.168651      4.406626
  H      -5.034223     -6.749290      5.919700
  H      -3.446497     -7.048076      6.592763
  H      -4.307921     -7.854691      4.070046
  H      -2.614294     -7.757134      4.529362
  H      -6.112919     -6.192783      1.442617
  H      -5.985521     -6.694909      3.142400
  H      -3.712757     -5.707391      1.410471
  H      -4.035953     -7.403477      1.845352
  H      -0.585466     -4.321977      2.603886
  H      -1.566713     -4.833041      1.229641
  H      -1.327915     -5.974176      3.972530
  H      -1.561938     -6.815425      2.429475
  C      -0.961388      2.706099      2.195867
  C      -2.367022      2.835527      1.613960
  C      -3.461266      2.575136      2.644354
  O      -3.458616      1.196708      3.154471
  C      -4.083168      0.272173      2.402800
  O      -4.665909      0.539141      1.360656
  N      -4.120573     -0.967109      2.999128
  C      -4.246035     -2.109577      2.115184
  C      -2.932625     -2.679019      1.532757
  C      -3.284103     -3.310420      0.139427
  C      -2.146205     -3.298834     -0.885450
  C      -1.783842     -1.858789     -1.264248
  C      -1.971382     -0.914116     -0.067889
  C      -1.796978     -1.646804      1.264216
  C      -8.781237     -2.044889     11.443893
  C      -8.922452     -2.501482      9.991725
  C      -7.608197     -3.078349      9.476676
  O      -7.827124     -3.640922      8.140590
  C      -6.893121     -3.640010      7.219631
  O      -5.745074     -3.192755      7.322703
  N      -7.380898     -4.159148      6.053251
  C      -6.625473     -4.769187      4.989259
  C      -7.032989     -4.404903      3.547316
  C      -8.239485     -5.259812      3.079308
  C      -8.842415     -4.717854      1.784640
  C      -9.564908     -3.390986      2.049636
  C      -8.980751     -2.699281      3.286963
  C      -7.466070     -2.909031      3.420762
  C      -2.410510      3.517903      7.081397
  C      -3.214822      2.277958      6.693287
  C      -2.312127      1.183177      6.131577
  O      -3.092021      0.002974      5.808620
  C      -2.330447     -1.059660      5.272641
  O      -1.426787     -0.868363      4.430239
  N      -2.697032     -2.206964      5.817478
  C      -2.118619     -3.469973      5.479308
  C      -2.526066     -4.612759      6.445008
  C      -2.797719     -4.115921      7.896214
  C      -1.497862     -3.851870      8.656107
  C      -0.743614     -5.157989      8.947583
  C      -1.134065     -6.237097      7.935877
  C      -1.343474     -5.630462      6.543924
  H      -0.795298      3.463321      2.958527
  H      -0.221688      2.834047      1.410207
  H      -0.822315      1.718651      2.650703
  H      -2.506079      2.139342      0.782287
  H      -2.520413      3.849977      1.241462
  H      -4.452995      2.756695      2.220201
  H      -3.314074      3.168700      3.549056
  H      -3.313411     -1.197683      3.566751
  H      -4.996989     -1.875888      1.335071
  H      -4.533588     -3.012180      2.694068
  H      -3.675612     -4.321966      0.284467
  H      -4.110326     -2.728765     -0.282208
  H      -2.469292     -3.846393     -1.771758
  H      -1.270315     -3.808146     -0.479773
  H      -0.747360     -1.827579     -1.599133
  H      -2.415294     -1.516256     -2.083880
  H      -2.972034     -0.466676     -0.073779
  H      -1.250580     -0.096848     -0.116606
  H      -0.844579     -2.187097      1.267011
  H      -1.726234     -0.928779      2.093605
  H      -8.013351     -1.279503     11.534408
  H      -8.519804     -2.883914     12.083358
  H      -9.727921     -1.631799     11.780544
  H      -9.218648     -1.665670      9.353335
  H      -9.685873     -3.277553      9.918248
  H      -7.268929     -3.905484     10.108607
  H      -6.808420     -2.332012      9.403630
  H      -8.332176     -4.476557      6.172008
  H      -6.704118     -5.862054      5.107283
  H      -5.569598     -4.413977      5.027534
  H      -7.951784     -6.301944      2.950727
  H      -8.992451     -5.234380      3.870415
  H      -9.535267     -5.447355      1.367534
  H      -8.028558     -4.571668      1.067881
  H      -9.462076     -2.737645      1.182935
  H     -10.627663     -3.564059      2.216375
  H      -9.457715     -3.065925      4.198917
  H      -9.168400     -1.623492      3.241592
  H      -7.141126     -2.335482      4.295714
  H      -6.971962     -2.471152      2.537848
  H      -3.087642      4.278333      7.461385
  H      -1.881311      3.915222      6.219041
  H      -1.687963      3.271117      7.855318
  H      -3.740066      1.868608      7.561584
  H      -3.966283      2.514816      5.932330
  H      -1.551959      0.881735      6.864515
  H      -1.803016      1.505620      5.217131
  H      -3.735645     -2.422472      5.506708
  H      -1.016997     -3.362275      5.349628
  H      -2.504095     -3.900776      4.508689
  H      -3.407233     -3.205274      7.865319
  H      -3.396275     -4.871308      8.412612
  H      -0.895759     -3.170432      8.040196
  H      -1.725556     -3.324727      9.583388
  H      -0.981009     -5.506459      9.952221
  H       0.329077     -4.970415      8.900638
  H      -2.049663     -6.739080      8.254297
  H      -0.346541     -6.988928      7.873483
  H      -1.479327     -6.441232      5.828621
  H      -0.422829     -5.107538      6.261710
  N      -4.319818     -2.277054      5.081075
  H      -4.819875     -1.446303      4.751550
  H      -3.873766     -2.068111      6.058930
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.139681968627
  N      -2.589894     -3.605125      2.610908
  C      -1.613471     -4.629396      2.307091
  C      -1.895590     -5.957508      3.045230
  N      -3.318072     -6.108852      3.394592
  C      -4.109930     -6.362603      2.178338
  C      -5.576400     -6.012601      2.390268
  N      -5.760363     -4.621246      2.824559
  Mo     -4.109231     -4.109631      4.045821
  N      -3.768330     -5.107004      5.829890
  C      -3.954022     -6.538711      5.776502
  C      -3.517960     -7.163901      4.410064
  H      -5.023194     -6.750450      5.926109
  H      -3.432037     -7.044183      6.595414
  H      -4.296765     -7.852831      4.071866
  H      -2.600593     -7.748701      4.529947
  H      -6.107090     -6.208792      1.445132
  H      -5.973818     -6.714991      3.142810
  H      -3.710973     -5.707580      1.405530
  H      -4.020886     -7.406597      1.845760
  H      -0.594129     -4.298933      2.596617
  H      -1.578462     -4.817629      1.227020
  H      -1.320611     -5.955372      3.972579
  H      -1.550953     -6.801055      2.430528
  C      -0.994253      2.728861      2.175336
  C      -2.398799      2.864091      1.588802
  C      -3.496292      2.601951      2.613301
  O      -3.491438      1.222603      3.112354
  C      -4.114385      0.299697      2.356765
  O      -4.704526      0.556899      1.315071
  N      -4.137159     -0.937632      2.967267
  C      -4.263470     -2.097461      2.105508
  C      -2.950156     -2.673439      1.527154
  C      -3.298539     -3.316178      0.138204
  C      -2.156987     -3.309858     -0.882656
  C      -1.791720     -1.870622     -1.268319
  C      -1.982362     -0.917977     -0.076526
  C      -1.812392     -1.645497      1.260022
  C      -8.826882     -2.048083     11.444714
  C      -8.968592     -2.513176      9.994430
  C      -7.654535     -3.086550      9.480519
  O      -7.875734     -3.654343      8.149723
  C      -6.925735     -3.644359      7.232934
  O      -5.786980     -3.188541      7.358518
  N      -7.401436     -4.169512      6.059181
  C      -6.634524     -4.774591      4.998065
  C      -7.033593     -4.414579      3.551561
  C      -8.235223     -5.268463      3.075603
  C      -8.828166     -4.723520      1.776742
  C      -9.548229     -3.391819      2.037735
  C      -8.969855     -2.699977      3.279744
  C      -7.456653     -2.916442      3.421159
  C      -2.340630      3.533921      7.077902
  C      -3.144937      2.290285      6.699931
  C      -2.240755      1.192280      6.153572
  O      -3.027102      0.013538      5.842580
  C      -2.275299     -1.050742      5.317076
  O      -1.377077     -0.871341      4.473820
  N      -2.660970     -2.203398      5.856665
  C      -2.099400     -3.465234      5.501944
  C      -2.512020     -4.615863      6.456527
  C      -2.787697     -4.132579      7.909810
  C      -1.487984     -3.879140      8.675174
  C      -0.737490     -5.191872      8.955543
  C      -1.128842     -6.261210      7.931609
  C      -1.333092     -5.640576      6.545064
  H      -0.827899      3.483979      2.944275
  H      -0.247962      2.858719      1.392291
  H      -0.857805      1.738911      2.627510
  H      -2.536648      2.171305      0.752141
  H      -2.549941      3.881865      1.217497
  H      -4.488033      2.788260      2.188736
  H      -3.349795      3.189628      3.524300
  H      -3.321940     -1.141828      3.537117
  H      -5.014952     -1.877452      1.326796
  H      -4.549126     -2.999883      2.688123
  H      -3.689767     -4.328204      0.287786
  H      -4.125360     -2.737936     -0.289927
  H      -2.477117     -3.864790     -1.768073
  H      -1.280760     -3.818941     -0.472068
  H      -0.751975     -1.842022     -1.601217
  H      -2.419886     -1.532300     -2.095364
  H      -2.983017     -0.468617     -0.089595
  H      -1.260194     -0.099588     -0.128043
  H      -0.859552     -2.188372      1.267171
  H      -1.742578     -0.926430      2.088121
  H      -8.060319     -1.277058     11.531280
  H      -8.559777     -2.884092     12.090824
  H      -9.776058     -1.635699     11.784050
  H      -9.269847     -1.680253      9.351514
  H      -9.731991     -3.292873      9.925273
  H      -7.309396     -3.910085     10.116392
  H      -6.858155     -2.336139      9.402553
  H      -8.352703     -4.498896      6.168705
  H      -6.700142     -5.868379      5.116051
  H      -5.582886     -4.412996      5.044886
  H      -7.948061     -6.313311      2.949526
  H      -8.994641     -5.242403      3.863463
  H      -9.520875     -5.452664      1.352732
  H      -8.008647     -4.580290      1.063279
  H      -9.437396     -2.737864      1.169609
  H     -10.615540     -3.561025      2.195185
  H      -9.455796     -3.064649      4.190190
  H      -9.154850     -1.622163      3.233373
  H      -7.128692     -2.344160      4.296988
  H      -6.956126     -2.485426      2.539452
  H      -3.017813      4.302645      7.448562
  H      -1.806367      3.923502      6.211344
  H      -1.618104      3.295594      7.858512
  H      -3.675562      1.890980      7.571710
  H      -3.893599      2.521945      5.931814
  H      -1.480701      0.897017      6.890987
  H      -1.730266      1.507019      5.235663
  H      -3.720219     -2.433747      5.537580
  H      -1.001406     -3.365964      5.367219
  H      -2.489046     -3.889698      4.525040
  H      -3.396328     -3.221895      7.886171
  H      -3.389870     -4.893851      8.416957
  H      -0.879927     -3.193400      8.068180
  H      -1.715647     -3.358570      9.608424
  H      -0.978208     -5.550131      9.958575
  H       0.338618     -5.008573      8.914288
  H      -2.048456     -6.763715      8.244789
  H      -0.344135     -7.018709      7.864421
  H      -1.469846     -6.444682      5.820021
  H      -0.408728     -5.118581      6.268665
  N      -4.355573     -2.281607      5.076398
  H      -4.852517     -1.453049      4.742992
  H      -3.874793     -2.065067      6.112016
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.237270806906
  N      -2.607793     -3.600532      2.610994
  C      -1.622686     -4.618492      2.304605
  C      -1.890954     -5.945764      3.042935
  N      -3.314958     -6.104880      3.393976
  C      -4.106677     -6.367359      2.174991
  C      -5.570561     -6.028473      2.392947
  N      -5.755148     -4.636994      2.832740
  Mo     -4.113377     -4.104188      4.050909
  N      -3.756530     -5.103686      5.831371
  C      -3.945347     -6.537231      5.777705
  C      -3.511003     -7.161066      4.412626
  H      -5.013824     -6.750715      5.931614
  H      -3.419754     -7.040928      6.596904
  H      -4.288673     -7.852251      4.072938
  H      -2.589838     -7.742650      4.529301
  H      -6.104412     -6.225235      1.448568
  H      -5.964480     -6.736530      3.143169
  H      -3.710960     -5.711391      1.398995
  H      -4.008018     -7.412554      1.845366
  H      -0.605000     -4.279476      2.587162
  H      -1.593924     -4.804908      1.223276
  H      -1.315643     -5.940845      3.971082
  H      -1.542555     -6.790362      2.430000
  C      -1.028682      2.752469      2.157856
  C      -2.431703      2.890212      1.565515
  C      -3.533072      2.627154      2.583707
  O      -3.524134      1.247959      3.074930
  C      -4.144405      0.326200      2.315403
  O      -4.740717      0.573231      1.274821
  N      -4.152012     -0.909210      2.939263
  C      -4.279515     -2.082949      2.096959
  C      -2.967355     -2.668022      1.522153
  C      -3.313172     -3.319236      0.136741
  C      -2.167355     -3.318909     -0.879341
  C      -1.795024     -1.880777     -1.268657
  C      -1.986885     -0.921928     -0.079843
  C      -1.824268     -1.647309      1.259687
  C      -8.852452     -2.050415     11.449335
  C      -9.001095     -2.522960     10.001437
  C      -7.691191     -3.097412      9.483660
  O      -7.921013     -3.668707      8.158562
  C      -6.955552     -3.650767      7.244978
  O      -5.824900     -3.190826      7.392226
  N      -7.422887     -4.178979      6.065286
  C      -6.645371     -4.779164      5.007472
  C      -7.033604     -4.422711      3.556129
  C      -8.230813     -5.273002      3.070104
  C      -8.810896     -4.723414      1.766680
  C      -9.525914     -3.385598      2.023469
  C      -8.953838     -2.695248      3.271126
  C      -7.443038     -2.921444      3.421829
  C      -2.290306      3.550920      7.065182
  C      -3.088871      2.299959      6.697594
  C      -2.178280      1.201499      6.169596
  O      -2.966260      0.020763      5.870818
  C      -2.221468     -1.043401      5.358654
  O      -1.325989     -0.877531      4.516626
  N      -2.626537     -2.198957      5.894426
  C      -2.079781     -3.460326      5.526489
  C      -2.498231     -4.619549      6.469161
  C      -2.782041     -4.151744      7.923784
  C      -1.484632     -3.908231      8.697658
  C      -0.737110     -5.226780      8.967395
  C      -1.125903     -6.285778      7.929743
  C      -1.322685     -5.650621      6.548791
  H      -0.863562      3.507110      2.931503
  H      -0.275318      2.883610      1.378143
  H      -0.893504      1.761281      2.609516
  H      -2.566595      2.198873      0.725283
  H      -2.581530      3.909924      1.192369
  H      -4.524635      2.815966      2.157371
  H      -3.389466      3.212080      3.498940
  H      -3.330145     -1.085523      3.513112
  H      -5.031705     -1.874239      1.320267
  H      -4.565998     -2.985055      2.680713
  H      -3.706723     -4.330896      0.288810
  H      -4.139019     -2.741930     -0.297353
  H      -2.485145     -3.878805     -1.764956
  H      -1.292316     -3.830947     -0.464958
  H      -0.751941     -1.856983     -1.598922
  H      -2.418030     -1.543593     -2.102972
  H      -2.986158     -0.467817     -0.100323
  H      -1.261333     -0.104224     -0.132226
  H      -0.872682     -2.195418      1.270514
  H      -1.753514     -0.929301      2.088179
  H      -8.084346     -1.276646     11.529801
  H      -8.580355     -2.884196     12.100940
  H      -9.801044     -1.635419     11.795253
  H      -9.306631     -1.691561      9.355592
  H      -9.767880     -3.302922      9.938823
  H      -7.340935     -3.918686     10.122087
  H      -6.895902     -2.345718      9.399142
  H      -8.373794     -4.518955      6.166018
  H      -6.697348     -5.873827      5.124995
  H      -5.598300     -4.412003      5.064975
  H      -7.946032     -6.320982      2.947085
  H      -8.997788     -5.245295      3.853427
  H      -9.504132     -5.450373      1.334260
  H      -7.984760     -4.584596      1.057533
  H      -9.404698     -2.731023      1.154489
  H     -10.598126     -3.548748      2.169525
  H      -9.450828     -3.057296      4.178944
  H      -9.134445     -1.615228      3.224127
  H      -7.111043     -2.351825      4.298852
  H      -6.934498     -2.498601      2.541794
  H      -2.970587      4.325945      7.424117
  H      -1.750857      3.933819      6.195291
  H      -1.568264      3.325454      7.853781
  H      -3.624891      1.910264      7.572349
  H      -3.834479      2.522637      5.921540
  H      -1.418845      0.916473      6.913266
  H      -1.665418      1.509355      5.249267
  H      -3.705755     -2.444501      5.563802
  H      -0.985434     -3.368819      5.386849
  H      -2.470751     -3.878737      4.542810
  H      -3.391083     -3.241815      7.906882
  H      -3.387829     -4.920134      8.419392
  H      -0.869793     -3.217223      8.101972
  H      -1.714778     -3.395367      9.636656
  H      -0.982785     -5.595881      9.967770
  H       0.342157     -5.046960      8.934489
  H      -2.049570     -6.789684      8.235680
  H      -0.343674     -7.048460      7.859169
  H      -1.457883     -6.447499      5.813291
  H      -0.394483     -5.128915      6.280248
  N      -4.389812     -2.288880      5.067402
  H      -4.884204     -1.462984      4.728762
  H      -3.877084     -2.061051      6.158895
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.308955779255
  N      -2.627877     -3.599107      2.610796
  C      -1.634265     -4.610490      2.300702
  C      -1.888282     -5.937050      3.038709
  N      -3.313320     -6.103437      3.391568
  C      -4.105518     -6.374316      2.170754
  C      -5.566411     -6.045313      2.397210
  N      -5.748646     -4.654208      2.843896
  Mo     -4.116477     -4.099931      4.055768
  N      -3.742199     -5.101862      5.831186
  C      -3.936930     -6.536812      5.777444
  C      -3.505763     -7.160193      4.413778
  H      -5.004864     -6.750361      5.936301
  H      -3.408321     -7.039204      6.596778
  H      -4.282831     -7.852985      4.072996
  H      -2.581225     -7.739094      4.526524
  H      -6.105601     -6.240879      1.454617
  H      -5.957114     -6.758814      3.144994
  H      -3.713233     -5.718050      1.391317
  H      -3.997699     -7.420605      1.844379
  H      -0.618020     -4.262855      2.575051
  H      -1.613204     -4.794341      1.218182
  H      -1.312710     -5.930275      3.967604
  H      -1.536630     -6.782572      2.427304
  C      -1.060915      2.776678      2.141529
  C      -2.461968      2.915394      1.542805
  C      -3.567567      2.652698      2.554793
  O      -3.554232      1.274284      3.041118
  C      -4.172346      0.352779      2.278753
  O      -4.774127      0.589703      1.239952
  N      -4.164192     -0.880831      2.914591
  C      -4.294095     -2.065594      2.089755
  C      -2.984382     -2.662434      1.518016
  C      -3.328779     -3.319462      0.135555
  C      -2.178717     -3.326087     -0.875693
  C      -1.795810     -1.889482     -1.265979
  C      -1.986682     -0.925939     -0.078872
  C      -1.833504     -1.651433      1.262394
  C      -8.869088     -2.053670     11.456084
  C      -9.027326     -2.532956     10.010929
  C      -7.723303     -3.110873      9.487037
  O      -7.964157     -3.684544      8.167356
  C      -6.984222     -3.659780      7.256701
  O      -5.860015     -3.198750      7.423906
  N      -7.445540     -4.188826      6.072586
  C      -6.657314     -4.783707      5.018642
  C      -7.032799     -4.429504      3.562599
  C      -8.226134     -5.273981      3.064508
  C      -8.791317     -4.718169      1.756650
  C      -9.499193     -3.373589      2.009641
  C      -8.933886     -2.686560      3.263782
  C      -7.426340     -2.924588      3.425023
  C      -2.257638      3.572432      7.040343
  C      -3.044867      2.310111      6.685982
  C      -2.123351      1.213335      6.179928
  O      -2.908016      0.026410      5.895682
  C      -2.167385     -1.037328      5.399889
  O      -1.271448     -0.887335      4.560724
  N      -2.592520     -2.194317      5.932449
  C      -2.058587     -3.456350      5.552955
  C      -2.483241     -4.625060      6.482314
  C      -2.778236     -4.174938      7.937945
  C      -1.484945     -3.941052      8.722707
  C      -0.739470     -5.264600      8.981305
  C      -1.122706     -6.312225      7.928338
  C      -1.310585     -5.661514      6.553546
  H      -0.897555      3.531817      2.918516
  H      -0.300373      2.908133      1.365704
  H      -0.926572      1.785151      2.594262
  H      -2.593284      2.224247      0.700153
  H      -2.610450      3.935953      1.165690
  H      -4.558726      2.843069      2.126065
  H      -3.427687      3.237270      3.472445
  H      -3.337368     -1.028558      3.492579
  H      -5.047175     -1.865837      1.315284
  H      -4.584078     -2.967484      2.672768
  H      -3.727179     -4.329817      0.288727
  H      -4.152242     -2.740749     -0.303688
  H      -2.495084     -3.888641     -1.762303
  H      -1.306208     -3.843844     -0.458870
  H      -0.749676     -1.872501     -1.593501
  H      -2.412349     -1.550761     -2.106954
  H      -2.983294     -0.464666     -0.106675
  H      -1.256061     -0.110674     -0.130935
  H      -0.884712     -2.206880      1.276061
  H      -1.760302     -0.935915      2.092489
  H      -8.098201     -1.278835     11.529690
  H      -8.592562     -2.885416     12.112480
  H      -9.815316     -1.634447     11.810239
  H      -9.336484     -1.702384      9.363099
  H      -9.799167     -3.311134      9.955654
  H      -7.368631     -3.930511     10.127386
  H      -6.927990     -2.359317      9.396019
  H      -8.395562     -4.538467      6.164851
  H      -6.695278     -5.879228      5.134813
  H      -5.614785     -4.411462      5.088819
  H      -7.945193     -6.325189      2.944738
  H      -9.001410     -5.244147      3.842131
  H      -9.485533     -5.441144      1.314489
  H      -7.958039     -4.584605      1.052696
  H      -9.365950     -2.718205      1.140663
  H     -10.576244     -3.529083      2.142743
  H      -9.443395     -3.045869      4.167736
  H      -9.108939     -1.604341      3.216882
  H      -7.089759     -2.359025      4.303645
  H      -6.908811     -2.510376      2.547186
  H      -2.943951      4.351748      7.384646
  H      -1.713832      3.948534      6.167099
  H      -1.536115      3.365428      7.837674
  H      -3.585444      1.930644      7.564070
  H      -3.787792      2.518733      5.901659
  H      -1.364539      0.943609      6.931172
  H      -1.608055      1.513847      5.257303
  H      -3.692774     -2.454959      5.586445
  H      -0.967555     -3.371708      5.408672
  H      -2.448786     -3.868024      4.561923
  H      -3.388996     -3.266484      7.928035
  H      -3.387243     -4.951546      8.419839
  H      -0.862963     -3.243658      8.140650
  H      -1.719549     -3.437525      9.667457
  H      -0.991087     -5.645933      9.977765
  H       0.342451     -5.087296      8.958779
  H      -2.050079     -6.818662      8.225132
  H      -0.342483     -7.079207      7.854964
  H      -1.442147     -6.450128      5.806637
  H      -0.378699     -5.139286      6.294734
  N      -4.420768     -2.299061      5.056724
  H      -4.913037     -1.475379      4.712181
  H      -3.880217     -2.056209      6.202475
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.362469400921
  N      -2.650792     -3.601173      2.608914
  C      -1.648995     -4.605509      2.293481
  C      -1.888008     -5.931473      3.030965
  N      -3.313232     -6.104670      3.386401
  C      -4.107302     -6.383557      2.165401
  C      -5.564840     -6.062811      2.403696
  N      -5.741437     -4.672738      2.858673
  Mo     -4.118297     -4.097070      4.059667
  N      -3.723921     -5.101339      5.828263
  C      -3.927091     -6.537106      5.775310
  C      -3.501298     -7.161197      4.412848
  H      -4.994531     -6.749039      5.940334
  H      -3.395572     -7.038534      6.594352
  H      -4.278294     -7.855314      4.072309
  H      -2.573677     -7.737681      4.520601
  H      -6.112226     -6.255243      1.464401
  H      -5.952123     -6.781296      3.149346
  H      -3.719263     -5.727739      1.381972
  H      -3.991317     -7.430816      1.842493
  H      -0.633883     -4.249063      2.557890
  H      -1.637492     -4.786422      1.209966
  H      -1.311720     -5.923655      3.960203
  H      -1.533775     -6.777659      2.420642
  C      -1.080365      2.793965      2.130244
  C      -2.478897      2.935759      1.525277
  C      -3.589288      2.676627      2.531553
  O      -3.574727      1.299202      3.015332
  C      -4.194067      0.379069      2.250917
  O      -4.800295      0.608686      1.214546
  N      -4.171560     -0.853665      2.895251
  C      -4.306978     -2.045260      2.084085
  C      -3.001725     -2.656659      1.514105
  C      -3.346941     -3.316027      0.133869
  C      -2.193535     -3.330521     -0.873482
  C      -1.796637     -1.895906     -1.261674
  C      -1.983217     -0.929714     -0.074511
  C      -1.840723     -1.657911      1.266891
  C      -8.882390     -2.057526     11.464302
  C      -9.050571     -2.543274     10.022232
  C      -7.752723     -3.125626      9.491735
  O      -8.004628     -3.701156      8.176849
  C      -7.011871     -3.671196      7.268616
  O      -5.892197     -3.211350      7.452850
  N      -7.469184     -4.199622      6.081742
  C      -6.669826     -4.788625      5.032262
  C      -7.031404     -4.435305      3.571966
  C      -8.221388     -5.272478      3.060472
  C      -8.770771     -4.709452      1.748686
  C      -9.470290     -3.358179      1.998663
  C      -8.912168     -2.676028      3.259784
  C      -7.408513     -2.926653      3.432086
  C      -2.250662      3.599588      7.002142
  C      -3.019018      2.320500      6.666130
  C      -2.081246      1.229986      6.182100
  O      -2.855554      0.031138      5.916828
  C      -2.115086     -1.030878      5.438342
  O      -1.217084     -0.896956      4.602375
  N      -2.558744     -2.188406      5.968876
  C      -2.035291     -3.452361      5.579168
  C      -2.465731     -4.631373      6.494092
  C      -2.774522     -4.200550      7.950295
  C      -1.487035     -3.975031      8.747622
  C      -0.741937     -5.302195      8.994913
  C      -1.116565     -6.338068      7.925863
  C      -1.295024     -5.671548      6.557595
  H      -0.917261      3.549641      2.909504
  H      -0.312760      2.923507      1.358618
  H      -0.948555      1.802425      2.584917
  H      -2.608064      2.244466      0.681002
  H      -2.623682      3.956609      1.142998
  H      -4.579477      2.870210      2.100339
  H      -3.452002      3.262392      3.449947
  H      -3.341519     -0.974894      3.476968
  H      -5.061318     -1.850513      1.312278
  H      -4.603968     -2.947013      2.664251
  H      -3.753009     -4.323966      0.286823
  H      -4.166657     -2.733114     -0.308876
  H      -2.510190     -3.892788     -1.761899
  H      -1.324807     -3.857011     -0.456446
  H      -0.748146     -1.887794     -1.587168
  H      -2.406060     -1.552472     -2.107858
  H      -2.975783     -0.458754     -0.108565
  H      -1.245775     -0.118896     -0.125360
  H      -0.896392     -2.222766      1.281742
  H      -1.763080     -0.946438      2.099853
  H      -8.108571     -1.282476     11.530989
  H      -8.601830     -2.886925     12.125164
  H      -9.825318     -1.633594     11.826890
  H      -9.362877     -1.713430      9.372812
  H      -9.827927     -3.318571      9.974380
  H      -7.394218     -3.943657     10.133940
  H      -6.957078     -2.374721      9.395117
  H      -8.417686     -4.558251      6.166239
  H      -6.693531     -5.884968      5.146169
  H      -5.631623     -4.411553      5.116867
  H      -7.945167     -6.326722      2.944055
  H      -9.005219     -5.240461      3.831546
  H      -9.466093     -5.427027      1.295955
  H      -7.930373     -4.581335      1.050440
  H      -9.324405     -2.701747      1.130604
  H     -10.551717     -3.505265      2.117997
  H      -9.434813     -3.032935      4.158763
  H      -9.081355     -1.591838      3.213824
  H      -7.067211     -2.366236      4.312617
  H      -6.881965     -2.520728      2.556789
  H      -2.946780      4.379025      7.331408
  H      -1.707086      3.970312      6.123996
  H      -1.527018      3.418089      7.806291
  H      -3.559512      1.950250      7.549460
  H      -3.762669      2.508371      5.876080
  H      -1.320406      0.982124      6.939631
  H      -1.567234      1.524089      5.255721
  H      -3.680294     -2.464454      5.604779
  H      -0.947007     -3.373172      5.430400
  H      -2.422954     -3.856771      4.580725
  H      -3.388798     -3.294599      7.947379
  H      -3.385625     -4.986389      8.416971
  H      -0.858370     -3.270186      8.180846
  H      -1.727924     -3.482214      9.697847
  H      -0.999782     -5.696702      9.986352
  H       0.341868     -5.125842      8.984120
  H      -2.046776     -6.848492      8.212127
  H      -0.337417     -7.107884      7.850293
  H      -1.420946     -6.451180      5.798826
  H      -0.360035     -5.147748      6.309811
  N      -4.447704     -2.311958      5.044117
  H      -4.937635     -1.489632      4.693475
  H      -3.882326     -2.050146      6.241935
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.403158346762
  N      -2.675677     -3.606637      2.605785
  C      -1.665906     -4.603225      2.283491
  C      -1.889437     -5.928890      3.020239
  N      -3.314035     -6.108642      3.378632
  C      -4.111490     -6.394662      2.159181
  C      -5.565421     -6.080195      2.412555
  N      -5.733205     -4.691987      2.877433
  Mo     -4.118201     -4.095890      4.062719
  N      -3.701455     -5.102557      5.822385
  C      -3.915353     -6.538377      5.771273
  C      -3.496826     -7.164236      4.409748
  H      -4.982410     -6.746922      5.943299
  H      -3.381231     -7.039401      6.589592
  H      -4.274106     -7.859636      4.070930
  H      -2.566401     -7.738429      4.511753
  H      -6.123816     -6.267227      1.478131
  H      -5.948962     -6.803197      3.156401
  H      -3.728705     -5.739819      1.371291
  H      -3.988827     -7.442693      1.839526
  H      -0.651762     -4.237738      2.536641
  H      -1.665300     -4.781077      1.199246
  H      -1.312051     -5.920809      3.949465
  H      -1.532921     -6.775211      2.410406
  C      -1.092845      2.809594      2.121200
  C      -2.488833      2.953766      1.510811
  C      -3.603713      2.699828      2.512499
  O      -3.588717      1.323897      2.996970
  C      -4.211227      0.404773      2.232097
  O      -4.821735      0.629014      1.198626
  N      -4.174369     -0.828008      2.881382
  C      -4.317394     -2.022490      2.080105
  C      -3.018293     -2.650718      1.511116
  C      -3.366488     -3.308962      0.132330
  C      -2.210877     -3.331868     -0.872358
  C      -1.797317     -1.899644     -1.255507
  C      -1.976446     -0.932995     -0.066490
  C      -1.845352     -1.666280      1.273435
  C      -8.899045     -2.061263     11.472072
  C      -9.075190     -2.553867     10.033382
  C      -7.782378     -3.140363      9.497770
  O      -8.043024     -3.718049      8.186916
  C      -7.039471     -3.685007      7.280616
  O      -5.922541     -3.227714      7.478219
  N      -7.493973     -4.212217      6.092445
  C      -6.682338     -4.794473      5.048311
  C      -7.029035     -4.440282      3.584401
  C      -8.216147     -5.269185      3.058343
  C      -8.749393     -4.698221      1.743301
  C      -9.440137     -3.340845      1.991227
  C      -8.889809     -2.665060      3.259788
  C      -7.390472     -2.928095      3.443472
  C      -2.257218      3.630386      6.950625
  C      -3.002969      2.331747      6.639568
  C      -2.047172      1.249416      6.177112
  O      -2.806869      0.035222      5.936378
  C      -2.063861     -1.024951      5.475815
  O      -1.161402     -0.906742      4.644763
  N      -2.524566     -2.182356      6.004792
  C      -2.009616     -3.448945      5.605335
  C      -2.445730     -4.639046      6.504191
  C      -2.770713     -4.228850      7.960530
  C      -1.490636     -4.010689      8.771946
  C      -0.744556     -5.340250      9.007878
  C      -1.107919     -6.364005      7.922235
  C      -1.276366     -5.681495      6.560808
  H      -0.929472      3.566400      2.901276
  H      -0.319101      2.936122      1.353510
  H      -0.963357      1.818677      2.578766
  H      -2.616413      2.261410      0.666085
  H      -2.629578      3.973945      1.122073
  H      -4.592776      2.896134      2.078790
  H      -3.468719      3.289072      3.429694
  H      -3.342917     -0.925149      3.466810
  H      -5.072600     -1.828899      1.310536
  H      -4.625126     -2.923991      2.655582
  H      -3.782717     -4.313442      0.284052
  H      -4.181261     -2.719306     -0.312161
  H      -2.529506     -3.890876     -1.763360
  H      -1.347011     -3.869593     -0.457334
  H      -0.747319     -1.902009     -1.579936
  H      -2.399441     -1.548530     -2.105119
  H      -2.963752     -0.450305     -0.105348
  H      -1.230773     -0.128420     -0.115279
  H      -0.906953     -2.242108      1.287593
  H      -1.761355     -0.960316      2.110373
  H      -8.123094     -1.286003     11.532400
  H      -8.614809     -2.887489     12.137629
  H      -9.838745     -1.633118     11.841692
  H      -9.390270     -1.725340      9.381998
  H      -9.857361     -3.326242      9.992382
  H      -7.420588     -3.956188     10.142445
  H      -6.986779     -2.389777      9.397043
  H      -8.440358     -4.579419      6.169820
  H      -6.692000     -5.891610      5.158809
  H      -5.648158     -4.412758      5.149341
  H      -7.945110     -6.326085      2.945166
  H      -9.008588     -5.235274      3.822137
  H      -9.445639     -5.409297      1.279387
  H      -7.902085     -4.575156      1.051212
  H      -9.281533     -2.682964      1.125106
  H     -10.525275     -3.479434      2.096401
  H      -9.425771     -3.020308      4.152700
  H      -9.053329     -1.579224      3.215704
  H      -7.044981     -2.373695      4.326321
  H      -6.855301     -2.529291      2.571092
  H      -2.964552      4.407571      7.264817
  H      -1.718266      3.994942      6.065278
  H      -1.528991      3.479687      7.758823
  H      -3.539059      1.971676      7.530639
  H      -3.750596      2.493859      5.846926
  H      -1.281963      1.028134      6.938865
  H      -1.538068      1.535837      5.244960
  H      -3.667212     -2.473294      5.620040
  H      -0.923279     -3.373796      5.453139
  H      -2.393010     -3.844946      4.599341
  H      -3.390083     -3.326344      7.964405
  H      -3.382867     -5.024597      8.410699
  H      -0.855894     -3.297585      8.221805
  H      -1.739460     -3.529844      9.727250
  H      -1.008876     -5.748643      9.993192
  H       0.340316     -5.163444      9.009915
  H      -2.040110     -6.879653      8.196537
  H      -0.328905     -7.135154      7.845051
  H      -1.395157     -6.451390      5.789828
  H      -0.338772     -5.155401      6.325302
  N      -4.468975     -2.327339      5.031256
  H      -4.955034     -1.504605      4.675259
  H      -3.880990     -2.043870      6.278641
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.434837811783
  N      -2.701617     -3.615093      2.601689
  C      -1.683833     -4.603055      2.271499
  C      -1.891758     -5.928830      3.007343
  N      -3.315080     -6.115322      3.368525
  C      -4.117291     -6.407387      2.152244
  C      -5.567466     -6.097328      2.423324
  N      -5.723991     -4.711879      2.899654
  Mo     -4.116072     -4.096668      4.064735
  N      -3.675602     -5.105871      5.813351
  C      -3.902001     -6.540930      5.765220
  C      -3.491798     -7.169417      4.404442
  H      -4.968883     -6.744415      5.944339
  H      -3.365970     -7.042288      6.582569
  H      -4.269420     -7.866373      4.068710
  H      -2.558776     -7.741252      4.500562
  H      -6.139154     -6.276764      1.495203
  H      -5.946735     -6.824504      3.165691
  H      -3.740948     -5.753765      1.359514
  H      -3.989684     -7.455965      1.835274
  H      -0.670750     -4.228264      2.512859
  H      -1.694533     -4.778051      1.186814
  H      -1.313124     -5.920962      3.936340
  H      -1.532614     -6.774524      2.397399
  C      -1.104867      2.828159      2.113993
  C      -2.498541      2.972061      1.498912
  C      -3.617284      2.722937      2.496940
  O      -3.600704      1.349005      2.984950
  C      -4.226542      0.429409      2.221395
  O      -4.841733      0.649200      1.191062
  N      -4.173964     -0.804171      2.872241
  C      -4.325301     -1.998392      2.077464
  C      -3.033305     -2.644659      1.509506
  C      -3.385745     -3.298542      0.131154
  C      -2.228897     -3.329163     -0.871925
  C      -1.797649     -1.899299     -1.247007
  C      -1.967435     -0.934715     -0.054245
  C      -1.847772     -1.675334      1.282601
  C      -8.920080     -2.061278     11.477062
  C      -9.101934     -2.562548     10.042416
  C      -7.812566     -3.152575      9.503932
  O      -8.079244     -3.734101      8.196990
  C      -7.067562     -3.700784      7.291795
  O      -5.951811     -3.246501      7.498219
  N      -7.520048     -4.227460      6.103729
  C      -6.694555     -4.802066      5.066099
  C      -7.025704     -4.445415      3.599213
  C      -8.210221     -5.265997      3.058001
  C      -8.727606     -4.687165      1.740233
  C      -9.410097     -3.324617      1.986585
  C      -8.868313     -2.655971      3.262734
  C      -7.373417     -2.930275      3.458031
  C      -2.265201      3.662149      6.887208
  C      -2.988390      2.343758      6.608482
  C      -2.015943      1.268939      6.166875
  O      -2.759820      0.038532      5.956585
  C      -2.013144     -1.020775      5.514366
  O      -1.102933     -0.917399      4.691549
  N      -2.489926     -2.177629      6.041250
  C      -1.982084     -3.446741      5.631644
  C      -2.424268     -4.648560      6.512436
  C      -2.767654     -4.259723      7.968447
  C      -1.496520     -4.048180      8.795437
  C      -0.748552     -5.379158      9.020396
  C      -1.098373     -6.390600      7.918020
  C      -1.255941     -5.692213      6.563569
  H      -0.941957      3.586726      2.893730
  H      -0.326136      2.952078      1.349868
  H      -0.976096      1.838445      2.574956
  H      -2.623993      2.277776      0.654672
  H      -2.636529      3.990645      1.103038
  H      -4.605317      2.919915      2.060574
  H      -3.485270      3.317641      3.411432
  H      -3.342829     -0.879784      3.461618
  H      -5.080015     -1.802562      1.308808
  H      -4.647384     -2.899148      2.646845
  H      -3.813559     -4.298926      0.280691
  H      -4.194829     -2.700416     -0.313489
  H      -2.550495     -3.882141     -1.766408
  H      -1.370519     -3.879525     -0.460763
  H      -0.746934     -1.912474     -1.571228
  H      -2.392776     -1.538110     -2.098174
  H      -2.948838     -0.439458     -0.096301
  H      -1.212996     -0.137385     -0.099899
  H      -0.916073     -2.262511      1.294332
  H      -1.756615     -0.976300      2.124646
  H      -8.143189     -1.285273     11.530848
  H      -8.632110     -2.882854     12.148251
  H      -9.857103     -1.629658     11.851664
  H      -9.419889     -1.736794      9.387797
  H      -9.887553     -3.332757     10.008397
  H      -7.447603     -3.964855     10.152345
  H      -7.017756     -2.401606      9.399620
  H      -8.463795     -4.603078      6.174842
  H      -6.690834     -5.899938      5.172205
  H      -5.664253     -4.415756      5.185569
  H      -7.944314     -6.325089      2.948034
  H      -9.011123     -5.230558      3.814010
  H      -9.424263     -5.391359      1.265071
  H      -7.873725     -4.568409      1.054596
  H      -9.239202     -2.665057      1.123152
  H     -10.498202     -3.455302      2.077725
  H      -9.417330     -3.010302      4.148784
  H      -9.026780     -1.568850      3.221047
  H      -7.024969     -2.382104      4.343457
  H      -6.830155     -2.537098      2.588884
  H      -2.982981      4.436616      7.186609
  H      -1.734717      4.017623      5.991903
  H      -1.530117      3.545434      7.696028
  H      -3.516418      1.996598      7.509982
  H      -3.742821      2.476893      5.816613
  H      -1.244479      1.076865      6.930342
  H      -1.514735      1.544569      5.226829
  H      -3.653191     -2.481843      5.633337
  H      -0.896791     -3.374388      5.478295
  H      -2.359497     -3.832545      4.617811
  H      -3.393249     -3.361393      7.978494
  H      -3.380171     -5.065557      8.401159
  H      -0.856282     -3.326401      8.262887
  H      -1.754825     -3.580215      9.755241
  H      -1.019751     -5.801739      9.998616
  H       0.336635     -5.200773      9.036203
  H      -2.031832     -6.912370      8.178898
  H      -0.318548     -7.161681      7.839981
  H      -1.366586     -6.451814      5.780324
  H      -0.316048     -5.163534      6.341537
  N      -4.483682     -2.344629      5.019745
  H      -4.963070     -1.518888      4.660144
  H      -3.874165     -2.038652      6.314065
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.460318541938
  N      -2.727638     -3.625715      2.596318
  C      -1.701758     -4.604357      2.257968
  C      -1.894446     -5.930552      2.993006
  N      -3.316019     -6.124268      3.356484
  C      -4.124220     -6.421360      2.144828
  C      -5.570553     -6.114201      2.435407
  N      -5.714368     -4.732253      2.924287
  Mo     -4.112186     -4.099196      4.065219
  N      -3.647530     -5.110735      5.801098
  C      -3.887598     -6.544303      5.757291
  C      -3.485985     -7.176275      4.397248
  H      -4.954594     -6.741251      5.942932
  H      -3.350662     -7.046710      6.573693
  H      -4.263767     -7.875366      4.065891
  H      -2.550479     -7.745515      4.487961
  H      -6.157046     -6.284359      1.514785
  H      -5.944803     -6.845290      3.176693
  H      -3.755622     -5.768998      1.346901
  H      -3.993466     -7.470300      1.829806
  H      -0.690020     -4.220163      2.487853
  H      -1.723197     -4.777137      1.173110
  H      -1.314670     -5.922837      3.921707
  H      -1.531813     -6.774845      2.382566
  C      -1.118857      2.850180      2.109924
  C      -2.510486      2.991294      1.490665
  C      -3.632545      2.745516      2.485497
  O      -3.612895      1.373840      2.978658
  C      -4.241249      0.452434      2.217471
  O      -4.861409      0.668647      1.190264
  N      -4.171723     -0.782641      2.866446
  C      -4.331090     -1.974306      2.075109
  C      -3.046300     -2.638629      1.508908
  C      -3.403059     -3.285741      0.129870
  C      -2.245562     -3.322080     -0.872275
  C      -1.797589     -1.894049     -1.236690
  C      -1.957819     -0.933988     -0.038543
  C      -1.848794     -1.683711      1.293872
  C      -8.945109     -2.055671     11.478096
  C      -9.130712     -2.567991     10.048299
  C      -7.843217     -3.160896      9.509285
  O      -8.113488     -3.748520      8.206637
  C      -7.096386     -3.717742      7.301900
  O      -5.980587     -3.266432      7.512964
  N      -7.547145     -4.245426      6.114984
  C      -6.706249     -4.811512      5.084939
  C      -7.021810     -4.451390      3.615645
  C      -8.203990     -5.264470      3.059877
  C      -8.706709     -4.678803      1.739735
  C      -9.382108     -3.312082      1.984446
  C      -8.849151     -2.650346      3.267734
  C      -7.358458     -2.934102      3.474336
  C      -2.268429      3.692393      6.814732
  C      -2.971033      2.355655      6.575146
  C      -1.984717      1.286712      6.152778
  O      -2.713291      0.040974      5.978072
  C      -1.962694     -1.018608      5.554181
  O      -1.040947     -0.928610      4.744059
  N      -2.454920     -2.174672      6.077847
  C      -1.953412     -3.445594      5.657400
  C      -2.402422     -4.659343      6.518431
  C      -2.765784     -4.291660      7.973662
  C      -1.504822     -4.086184      8.817328
  C      -0.754464     -5.417842      9.032207
  C      -1.089091     -6.417160      7.913532
  C      -1.234988     -5.703547      6.565913
  H      -0.957578      3.610643      2.888903
  H      -0.336172      2.972805      1.349039
  H      -0.989080      1.861838      2.573947
  H      -2.632943      2.294808      0.647256
  H      -2.647327      4.007829      1.088020
  H      -4.619661      2.940981      2.046165
  H      -3.504514      3.346681      3.396515
  H      -3.342805     -0.840235      3.460509
  H      -5.083206     -1.773345      1.305504
  H      -4.670780     -2.873265      2.637648
  H      -3.842355     -4.282007      0.276461
  H      -4.206412     -2.678701     -0.313775
  H      -2.570197     -3.866928     -1.771087
  H      -1.392651     -3.885050     -0.466152
  H      -0.746740     -1.916902     -1.561312
  H      -2.386519     -1.521418     -2.087714
  H      -2.933417     -0.426779     -0.082246
  H      -1.195109     -0.143860     -0.079960
  H      -0.923609     -2.281227      1.301844
  H      -1.751001     -0.992597      2.141853
  H      -8.168473     -1.278201     11.524636
  H      -8.653136     -2.870979     12.156070
  H      -9.880237     -1.621296     11.855503
  H      -9.451914     -1.746810      9.388814
  H      -9.918174     -3.337207     10.021866
  H      -7.474937     -3.968091     10.162832
  H      -7.049967     -2.408817      9.401058
  H      -8.487813     -4.629542      6.180781
  H      -6.690218     -5.910025      5.186015
  H      -5.679961     -4.420620      5.224360
  H      -7.942856     -6.325342      2.953307
  H      -9.012749     -5.227588      3.808167
  H      -9.403236     -5.376551      1.254165
  H      -7.846889     -4.563555      1.060354
  H      -9.199975     -2.650969      1.123923
  H     -10.472453     -3.435924      2.062512
  H      -9.410285     -3.004224      4.146772
  H      -9.003398     -1.562272      3.228382
  H      -7.008363     -2.391513      4.362229
  H      -6.807977     -2.545189      2.608382
  H      -2.994849      4.464547      7.100491
  H      -1.750063      4.035257      5.906745
  H      -1.524057      3.610877      7.620094
  H      -3.487561      2.024396      7.489523
  H      -3.734910      2.457948      5.787717
  H      -1.205269      1.124831      6.915065
  H      -1.494047      1.548243      5.203011
  H      -3.638347     -2.489669      5.644655
  H      -0.868310     -3.375112      5.506101
  H      -2.323382     -3.819115      4.635565
  H      -3.398152     -3.397920      7.988895
  H      -3.378378     -5.107162      8.388626
  H      -0.859636     -3.355762      8.302720
  H      -1.773846     -3.631458      9.780904
  H      -1.032928     -5.854368     10.002686
  H       0.330420     -5.237089      9.062338
  H      -2.023249     -6.945546      8.159866
  H      -0.307560     -7.186980      7.835519
  H      -1.337043     -6.452763      5.770860
  H      -0.292966     -5.172406      6.358133
  N      -4.491663     -2.362534      5.010238
  H      -4.960581     -1.530673      4.649413
  H      -3.859957     -2.034815      6.348833
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.481677788966
  N      -2.752607     -3.637697      2.589102
  C      -1.718799     -4.606919      2.243229
  C      -1.897353     -5.933581      2.977902
  N      -3.316871     -6.134959      3.343118
  C      -4.132219     -6.436235      2.137369
  C      -5.574709     -6.130826      2.448297
  N      -5.705313     -4.752787      2.950083
  Mo     -4.107075     -4.103105      4.063624
  N      -3.618427     -5.116062      5.785845
  C      -3.872734     -6.547591      5.747984
  C      -3.479505     -7.184111      4.388897
  H      -4.940140     -6.736803      5.939243
  H      -3.335956     -7.051472      6.563728
  H      -4.257158     -7.886097      4.063219
  H      -2.541553     -7.750437      4.475098
  H      -6.176620     -6.290820      1.536034
  H      -5.943191     -6.865524      3.189001
  H      -3.772554     -5.785101      1.333942
  H      -4.000059     -7.485430      1.823571
  H      -0.708710     -4.213661      2.462760
  H      -1.749571     -4.778472      1.158409
  H      -1.316815     -5.925441      3.906414
  H      -1.530182     -6.775935      2.366961
  C      -1.135088      2.873669      2.111477
  C      -2.524341      3.010567      1.487162
  C      -3.650114      2.766564      2.478042
  O      -3.626586      1.397153      2.976825
  C      -4.255776      0.473157      2.217826
  O      -4.880446      0.686688      1.193284
  N      -4.169020     -0.763814      2.861972
  C      -4.335193     -1.951793      2.071524
  C      -3.056818     -2.633044      1.508462
  C      -3.416517     -3.271919      0.127498
  C      -2.258231     -3.310843     -0.873612
  C      -1.796085     -1.883671     -1.225181
  C      -1.948403     -0.930350     -0.020386
  C      -1.848915     -1.690508      1.306544
  C      -8.975285     -2.046253     11.475595
  C      -9.162479     -2.571236     10.051081
  C      -7.875366     -3.166409      9.513967
  O      -8.146749     -3.761700      8.215797
  C      -7.126028     -3.735568      7.311838
  O      -6.009395     -3.287275      7.525253
  N      -7.574557     -4.265643      6.126297
  C      -6.717251     -4.822322      5.104393
  C      -7.017979     -4.458234      3.633236
  C      -8.198435     -5.264912      3.064863
  C      -8.688745     -4.673848      1.742785
  C      -9.358180     -3.303766      1.985924
  C      -8.833164     -2.648181      3.275352
  C      -7.346106     -2.939518      3.491813
  C      -2.263306      3.719546      6.735920
  C      -2.948565      2.367059      6.540869
  C      -1.952035      1.301972      6.134673
  O      -2.667029      0.042977      5.999464
  C      -1.913095     -1.017786      5.592880
  O      -0.977385     -0.939635      4.798843
  N      -2.419841     -2.172872      6.112626
  C      -1.924403     -3.444754      5.681096
  C      -2.380987     -4.670017      6.521669
  C      -2.764932     -4.322255      7.975690
  C      -1.514898     -4.122180      8.836440
  C      -0.761784     -5.453892      9.042587
  C      -1.080273     -6.441844      7.908751
  C      -1.214242     -5.714366      6.567482
  H      -0.977099      3.635713      2.889998
  H      -0.348582      2.996415      1.354248
  H      -1.003637      1.886479      2.577813
  H      -2.642459      2.312111      0.644390
  H      -2.660894      4.025084      1.078744
  H      -4.636032      2.958821      2.034656
  H      -3.527626      3.374313      3.385494
  H      -3.344480     -0.807208      3.462363
  H      -5.082113     -1.743536      1.298790
  H      -4.695190     -2.847436      2.627221
  H      -3.865666     -4.264738      0.270342
  H      -4.214756     -2.656822     -0.314698
  H      -2.584876     -3.846243     -1.777579
  H      -1.410246     -3.885181     -0.472816
  H      -0.745317     -1.913858     -1.550199
  H      -2.379728     -1.499240     -2.074847
  H      -2.918952     -0.412996     -0.064598
  H      -1.178748     -0.146445     -0.056263
  H      -0.929196     -2.296248      1.310143
  H      -1.746395     -1.007861      2.161022
  H      -8.199800     -1.266790     11.514739
  H      -8.679495     -2.854237     12.161159
  H      -9.909467     -1.609758     11.853548
  H      -9.486882     -1.756008      9.385377
  H      -9.950373     -3.340565     10.032252
  H      -7.504038     -3.967507     10.173662
  H      -7.084115     -2.412760      9.401768
  H      -8.511847     -4.658326      6.187414
  H      -6.690330     -5.921379      5.200034
  H      -5.695364     -4.427031      5.264366
  H      -7.941825     -6.327291      2.961840
  H      -9.013770     -5.226267      3.806355
  H      -9.385028     -5.366002      1.248524
  H      -7.824089     -4.561416      1.068711
  H      -9.166505     -2.641398      1.128104
  H     -10.450134     -3.421877      2.052918
  H      -9.404652     -3.001845      4.147997
  H      -8.983917     -1.559397      3.238060
  H      -6.994916     -2.401439      4.381732
  H      -6.789945     -2.553646      2.628492
  H      -2.995834      4.490334      7.010391
  H      -1.760674      4.046480      5.812888
  H      -1.506946      3.672315      7.533209
  H      -3.450090      2.054231      7.470151
  H      -3.724505      2.438247      5.761956
  H      -1.162766      1.169648      6.892387
  H      -1.474549      1.546788      5.173771
  H      -3.623276     -2.495913      5.652676
  H      -0.838788     -3.375582      5.535403
  H      -2.285823     -3.804147      4.651592
  H      -3.404177     -3.433236      7.994909
  H      -3.377547     -5.146527      8.373454
  H      -0.865383     -3.383462      8.339448
  H      -1.795468     -3.680475      9.802960
  H      -1.047615     -5.903539     10.005142
  H       0.322320     -5.270174      9.087017
  H      -2.014601     -6.977038      8.140135
  H      -0.296201     -7.209410      7.831670
  H      -1.307783     -6.453735      5.761675
  H      -0.270278     -5.181090      6.373963
  N      -4.493580     -2.379869      5.002124
  H      -4.948160     -1.538941      4.642698
  H      -3.837017     -2.031763      6.382589
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.500469936761
  N      -2.776028     -3.650285      2.579064
  C      -1.734938     -4.610642      2.226611
  C      -1.900673     -5.937410      2.961758
  N      -3.317778     -6.146613      3.328779
  C      -4.141582     -6.451583      2.130254
  C      -5.580298     -6.147310      2.461790
  N      -5.698022     -4.773252      2.976098
  Mo     -4.101632     -4.107876      4.059601
  N      -3.588924     -5.120430      5.767940
  C      -3.857085     -6.549673      5.737859
  C      -3.472107     -7.191957      4.380022
  H      -4.925026     -6.730609      5.934099
  H      -3.320965     -7.054879      6.553264
  H      -4.249328     -7.897759      4.061595
  H      -2.531606     -7.754909      4.462486
  H      -6.197512     -6.297178      1.558438
  H      -5.942234     -6.885278      3.202503
  H      -3.791995     -5.801630      1.321054
  H      -4.009486     -7.500989      1.817082
  H      -0.726604     -4.209101      2.436953
  H      -1.773661     -4.782192      1.141999
  H      -1.319564     -5.927804      3.890094
  H      -1.528251     -6.777645      2.350597
  C      -1.144790      2.891484      2.120192
  C      -2.531245      3.026652      1.490347
  C      -3.661301      2.784241      2.476592
  O      -3.635746      1.416440      2.979557
  C      -4.266326      0.491362      2.221610
  O      -4.895191      0.704927      1.199812
  N      -4.164211     -0.748206      2.857672
  C      -4.337819     -1.931739      2.065754
  C      -3.065345     -2.628619      1.506674
  C      -3.426877     -3.258793      0.122942
  C      -2.267830     -3.297651     -0.877199
  C      -1.794257     -1.870585     -1.215021
  C      -1.940044     -0.925388     -0.002910
  C      -1.848586     -1.696600      1.317949
  C      -9.011937     -2.037930     11.471873
  C      -9.198367     -2.575573     10.052405
  C      -7.910249     -3.172095      9.519273
  O      -8.180160     -3.775231      8.225108
  C      -7.156500     -3.754531      7.323175
  O      -6.038765     -3.309368      7.538792
  N      -7.601546     -4.287634      6.138407
  C      -6.727558     -4.833920      5.124513
  C      -7.014912     -4.465715      3.651991
  C      -8.194800     -5.266606      3.073741
  C      -8.675451     -4.671159      1.750393
  C      -9.339155     -3.298017      1.992520
  C      -8.819840     -2.647957      3.286788
  C      -7.335781     -2.945981      3.510661
  C      -2.257042      3.744596      6.654918
  C      -2.926813      2.378682      6.508033
  C      -1.923042      1.316965      6.112015
  O      -2.625042      0.046375      6.019407
  C      -1.868247     -1.015090      5.626470
  O      -0.920531     -0.946081      4.847138
  N      -2.386111     -2.169721      6.142965
  C      -1.896226     -3.442024      5.700795
  C      -2.360153     -4.678117      6.521506
  C      -2.764264     -4.348570      7.973967
  C      -1.525376     -4.152412      8.851286
  C      -0.768427     -5.483230      9.050124
  C      -1.070233     -6.461192      7.902835
  C      -1.193277     -5.721768      6.567215
  H      -0.989870      3.653688      2.899392
  H      -0.354372      3.014733      1.366975
  H      -1.013252      1.904501      2.587238
  H      -2.645524      2.327610      0.647280
  H      -2.666242      4.040054      1.078326
  H      -4.645561      2.974283      2.028759
  H      -3.544191      3.397153      3.381204
  H      -3.345016     -0.782573      3.465309
  H      -5.077263     -1.713568      1.288462
  H      -4.720789     -2.822185      2.615134
  H      -3.883650     -4.249067      0.261737
  H      -4.221057     -2.637090     -0.317572
  H      -2.595724     -3.823062     -1.786643
  H      -1.424003     -3.881821     -0.481744
  H      -0.743728     -1.905955     -1.540630
  H      -2.373799     -1.474635     -2.062326
  H      -2.906346     -0.399647     -0.046422
  H      -1.164646     -0.146789     -0.032708
  H      -0.933231     -2.308604      1.316718
  H      -1.742938     -1.022515      2.179004
  H      -8.238241     -1.256144     11.504514
  H      -8.712936     -2.838461     12.165027
  H      -9.946197     -1.600121     11.848409
  H      -9.525517     -1.766814      9.379948
  H      -9.985558     -3.345931     10.040156
  H      -7.536539     -3.966961     10.185351
  H      -7.121158     -2.416581      9.403923
  H      -8.535240     -4.688964      6.195085
  H      -6.691160     -5.933448      5.214443
  H      -5.710601     -4.434441      5.304622
  H      -7.942959     -6.330397      2.974029
  H      -9.014955     -5.225520      3.810018
  H      -9.372134     -5.358326      1.249585
  H      -7.807361     -4.561324      1.080080
  H      -9.139747     -2.634756      1.136972
  H     -10.432271     -3.410875      2.051168
  H      -9.399515     -3.001272      4.154236
  H      -8.967109     -1.558553      3.251331
  H      -6.982942     -2.411565      4.401969
  H      -6.775631     -2.562346      2.649111
  H      -2.993674      4.514006      6.922586
  H      -1.775153      4.054241      5.714776
  H      -1.485118      3.729796      7.438620
  H      -3.408316      2.084894      7.454077
  H      -3.718170      2.419322      5.742774
  H      -1.120873      1.213133      6.860357
  H      -1.463144      1.544436      5.138478
  H      -3.609697     -2.499188      5.655576
  H      -0.809634     -3.373478      5.563976
  H      -2.248267     -3.786423      4.664666
  H      -3.410736     -3.464580      7.996067
  H      -3.376397     -5.180835      8.355817
  H      -0.872696     -3.405530      8.370989
  H      -1.817965     -3.723262      9.819975
  H      -1.060951     -5.944926     10.005047
  H       0.314459     -5.295520      9.108082
  H      -2.003910     -7.003634      8.119798
  H      -0.282546     -7.225324      7.827343
  H      -1.278577     -6.452368      5.752120
  H      -0.247921     -5.186270      6.387001
  N      -4.491567     -2.396015      4.994354
  H      -4.929345     -1.544108      4.639072
  H      -3.805536     -2.028093      6.414680
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.517926629154
  N      -2.796256     -3.662646      2.566398
  C      -1.749165     -4.615543      2.208445
  C      -1.903811     -5.941821      2.945144
  N      -3.318262     -6.158344      3.314441
  C      -4.151509     -6.466513      2.124160
  C      -5.586512     -6.162909      2.475762
  N      -5.692128     -4.792669      3.001672
  Mo     -4.095579     -4.112695      4.053747
  N      -3.559663     -5.123017      5.748651
  C      -3.840886     -6.549912      5.727669
  C      -3.463824     -7.199019      4.371479
  H      -4.909424     -6.722444      5.928189
  H      -3.305758     -7.056105      6.543098
  H      -4.240497     -7.909175      4.061501
  H      -2.520838     -7.758453      4.450989
  H      -6.218163     -6.303275      1.581362
  H      -5.941610     -6.903749      3.216923
  H      -3.812582     -5.817699      1.309180
  H      -4.020757     -7.516136      1.811135
  H      -0.742356     -4.207077      2.410581
  H      -1.794757     -4.788321      1.124191
  H      -1.322083     -5.929706      3.873209
  H      -1.526087     -6.780175      2.334204
  C      -1.148580      2.905936      2.126596
  C      -2.533796      3.041563      1.494899
  C      -3.666066      2.799150      2.478589
  O      -3.638775      1.431881      2.982931
  C      -4.272245      0.507244      2.225619
  O      -4.906804      0.723144      1.207783
  N      -4.156072     -0.735214      2.851382
  C      -4.338294     -1.914463      2.057281
  C      -3.071574     -2.626033      1.502534
  C      -3.435269     -3.248681      0.116239
  C      -2.276392     -3.286666     -0.883984
  C      -1.793826     -1.859645     -1.209814
  C      -1.932998     -0.922163      0.009062
  C      -1.847195     -1.703323      1.324277
  C      -9.055386     -2.033694     11.468268
  C      -9.238582     -2.582680     10.053054
  C      -7.948157     -3.179302      9.525599
  O      -8.213969     -3.789433      8.234420
  C      -7.187146     -3.773774      7.336256
  O      -6.068548     -3.331548      7.555274
  N      -7.626934     -4.309932      6.151244
  C      -6.736543     -4.845066      5.144998
  C      -7.012026     -4.472836      3.671498
  C      -8.192471     -5.268132      3.085791
  C      -8.665778     -4.668828      1.761795
  C      -9.323498     -3.292640      2.003577
  C      -8.807473     -2.647671      3.301514
  C      -7.325905     -2.952245      3.530442
  C      -2.250295      3.767265      6.583145
  C      -2.906728      2.391021      6.481311
  C      -1.897946      1.331831      6.091773
  O      -2.588115      0.052087      6.039658
  C      -1.828623     -1.009261      5.656969
  O      -0.869390     -0.945974      4.892710
  N      -2.354574     -2.164551      6.169750
  C      -1.869366     -3.436845      5.717484
  C      -2.340385     -4.683031      6.519083
  C      -2.763907     -4.370399      7.969670
  C      -1.536194     -4.177191      8.862950
  C      -0.774643     -5.506484      9.055449
  C      -1.059660     -6.475415      7.896061
  C      -1.172726     -5.725428      6.565617
  H      -0.994633      3.666410      2.907744
  H      -0.356377      3.031086      1.375507
  H      -1.016525      1.918019      2.591671
  H      -2.646680      2.343902      0.650342
  H      -2.667689      4.055014      1.082461
  H      -4.649439      2.988187      2.028610
  H      -3.551985      3.414776      3.381656
  H      -3.341917     -0.764796      3.465402
  H      -5.068613     -1.684429      1.274670
  H      -4.746031     -2.797530      2.601528
  H      -3.897490     -4.237114      0.252096
  H      -4.226755     -2.622132     -0.322404
  H      -2.605920     -3.802883     -1.798105
  H      -1.435766     -3.878987     -0.493829
  H      -0.743905     -1.898989     -1.537045
  H      -2.370988     -1.453488     -2.053964
  H      -2.895689     -0.389373     -0.032388
  H      -1.152703     -0.148268     -0.015910
  H      -0.935452     -2.320296      1.317694
  H      -1.738457     -1.036752      2.190809
  H      -8.283966     -1.249346     11.496148
  H      -8.754017     -2.827381     12.168374
  H      -9.990747     -1.595582     11.841807
  H      -9.567774     -1.780169      9.374022
  H     -10.024170     -3.354821     10.045547
  H      -7.572942     -3.968452     10.197711
  H      -7.161267     -2.421661      9.408639
  H      -8.556915     -4.719882      6.203330
  H      -6.692039     -5.945008      5.229155
  H      -5.724979     -4.441693      5.344295
  H      -7.945751     -6.333307      2.988850
  H      -9.015862     -5.223963      3.818373
  H      -9.363720     -5.351347      1.256332
  H      -7.795457     -4.561662      1.093800
  H      -9.117764     -2.628821      1.149877
  H     -10.417498     -3.400288      2.056387
  H      -9.393409     -3.000285      4.165016
  H      -8.950814     -1.557647      3.267703
  H      -6.970548     -2.420935      4.422523
  H      -6.763048     -2.570481      2.669887
  H      -2.989639      4.535528      6.846718
  H      -1.789338      4.060310      5.627210
  H      -1.463214      3.780402      7.351720
  H      -3.367938      2.115268      7.442827
  H      -3.712849      2.404787      5.730850
  H      -1.082777      1.253145      6.828819
  H      -1.456426      1.542339      5.106183
  H      -3.598551     -2.498880      5.653539
  H      -0.781460     -3.368399      5.592897
  H      -2.211071     -3.765820      4.675538
  H      -3.417802     -3.491636      7.993830
  H      -3.375217     -5.210001      8.336629
  H      -0.881279     -3.422201      8.398699
  H      -1.841102     -3.760341      9.833226
  H      -1.073254     -5.979399     10.003007
  H       0.306712     -5.314115      9.126181
  H      -1.992100     -7.025279      8.099165
  H      -0.267647     -7.235301      7.822482
  H      -1.250256     -6.448124      5.742407
  H      -0.226418     -5.187686      6.397747
  N      -4.486048     -2.410298      4.987059
  H      -4.905427     -1.546282      4.638519
  H      -3.765210     -2.023614      6.445476
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.535059032562
  N      -2.812852     -3.674726      2.551517
  C      -1.761337     -4.621917      2.188863
  C      -1.906679     -5.947224      2.928011
  N      -3.318364     -6.170083      3.300419
  C      -4.161673     -6.480893      2.119099
  C      -5.592925     -6.177517      2.489856
  N      -5.687383     -4.810795      3.026175
  Mo     -4.088847     -4.117572      4.046602
  N      -3.531496     -5.124441      5.728962
  C      -3.824858     -6.549035      5.717537
  C      -3.455275     -7.205556      4.363296
  H      -4.894010     -6.713305      5.921617
  H      -3.291000     -7.055994      6.533248
  H      -4.231514     -7.920092      4.062406
  H      -2.510073     -7.761725      4.440467
  H      -6.237823     -6.309342      1.604129
  H      -5.941240     -6.920802      3.231779
  H      -3.833500     -5.833196      1.298556
  H      -4.033374     -7.530768      1.805873
  H      -0.755593     -4.208144      2.383489
  H      -1.813136     -4.796842      1.105095
  H      -1.323896     -5.931953      3.855503
  H      -1.524301     -6.784099      2.317527
  C      -1.148441      2.918965      2.129227
  C      -2.534002      3.056001      1.499192
  C      -3.666371      2.811913      2.482425
  O      -3.637014      1.444388      2.986022
  C      -4.274216      0.520944      2.229256
  O      -4.915447      0.740435      1.216178
  N      -4.145159     -0.724420      2.843566
  C      -4.336635     -1.899841      2.047048
  C      -3.075687     -2.625157      1.496325
  C      -3.442319     -3.240920      0.107556
  C      -2.284564     -3.277539     -0.893845
  C      -1.794664     -1.850593     -1.209223
  C      -1.926704     -0.920539      0.016073
  C      -1.844549     -1.710924      1.325906
  C      -9.101327     -2.029313     11.463678
  C      -9.279486     -2.589273     10.052365
  C      -7.985807     -3.185120      9.531962
  O      -8.245810     -3.802304      8.243355
  C      -7.215793     -3.791523      7.349920
  O      -6.096642     -3.351455      7.572496
  N      -7.649425     -4.331242      6.164382
  C      -6.743765     -4.855350      5.165380
  C      -7.009077     -4.479595      3.691182
  C      -8.190804     -5.269826      3.100230
  C      -8.658879     -4.667448      1.775975
  C      -9.310782     -3.288379      2.017747
  C      -8.796107     -2.647681      3.318206
  C      -7.316501     -2.958313      3.550160
  C      -2.246805      3.787105      6.523925
  C      -2.890906      2.402807      6.461203
  C      -1.877535      1.345980      6.077308
  O      -2.556507      0.058948      6.060600
  C      -1.793550     -1.001280      5.686395
  O      -0.822283     -0.940649      4.938765
  N      -2.325795     -2.158433      6.193893
  C      -1.844247     -3.430383      5.732071
  C      -2.322151     -4.685945      6.515262
  C      -2.763790     -4.389327      7.963861
  C      -1.546964     -4.198778      8.872253
  C      -0.780483     -5.526258      9.058806
  C      -1.049191     -6.486596      7.888293
  C      -1.153239     -5.726795      6.562837
  H      -0.993814      3.676452      2.913100
  H      -0.356551      3.047356      1.378347
  H      -1.014830      1.929386      2.590335
  H      -2.647429      2.361071      0.652360
  H      -2.667833      4.070299      1.088734
  H      -4.649684      3.000551      2.032364
  H      -3.553357      3.428375      3.385004
  H      -3.335498     -0.752356      3.462902
  H      -5.056890     -1.656711      1.258934
  H      -4.769706     -2.773657      2.587175
  H      -3.908317     -4.228058      0.241145
  H      -4.232209     -2.610696     -0.328757
  H      -2.616424     -3.785158     -1.811904
  H      -1.446419     -3.876904     -0.509146
  H      -0.745683     -1.893165     -1.539047
  H      -2.370839     -1.435122     -2.049525
  H      -2.886211     -0.381551     -0.021920
  H      -1.142029     -0.150981     -0.005106
  H      -0.936070     -2.332243      1.313304
  H      -1.732065     -1.051044      2.197031
  H      -8.332636     -1.242109     11.487691
  H      -8.798131     -2.816325     12.170551
  H     -10.038600     -1.591641     11.832895
  H      -9.610308     -1.793147      9.366606
  H     -10.062733     -3.363850     10.048647
  H      -7.609576     -3.968620     10.210128
  H      -7.201246     -2.425168      9.413943
  H      -8.575707     -4.749490      6.212309
  H      -6.692493     -5.955639      5.244161
  H      -5.737851     -4.448496      5.382455
  H      -7.949118     -6.336291      3.005661
  H      -9.016129     -5.222208      3.830422
  H      -9.358641     -5.345922      1.267590
  H      -7.787339     -4.562947      1.109060
  H      -9.100100     -2.624394      1.165365
  H     -10.405442     -3.391150      2.066854
  H      -9.386521     -2.999245      4.179006
  H      -8.935433     -1.557080      3.285638
  H      -6.957910     -2.429321      4.442281
  H      -6.752229     -2.578378      2.689723
  H      -2.988820      4.553985      6.783953
  H      -1.804023      4.065239      5.555002
  H      -1.447319      3.824113      7.278806
  H      -3.334453      2.143224      7.435449
  H      -3.708952      2.393330      5.723874
  H      -1.051401      1.289127      6.803839
  H      -1.452221      1.540765      5.081644
  H      -3.590189     -2.495696      5.646987
  H      -0.754868     -3.361702      5.622661
  H      -2.174667     -3.743830      4.684826
  H      -3.424954     -3.515788      7.989760
  H      -3.374129     -5.235630      8.316772
  H      -0.890493     -3.435823      8.423527
  H      -1.864066     -3.794098      9.843751
  H      -1.084600     -6.009808      9.999207
  H       0.299150     -5.329018      9.141502
  H      -1.980021     -7.043752      8.078172
  H      -0.252560     -7.241825      7.816515
  H      -1.223576     -6.442082      5.732298
  H      -0.206314     -5.186819      6.406451
  N      -4.477106     -2.423083      4.980558
  H      -4.877813     -1.546639      4.641322
  H      -3.715410     -2.019687      6.474498
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.552653976745
  N      -2.826582     -3.686532      2.534912
  C      -1.772066     -4.629555      2.168140
  C      -1.909684     -5.953662      2.910259
  N      -3.318565     -6.181822      3.286602
  C      -4.172231     -6.494708      2.114673
  C      -5.599642     -6.191137      2.503642
  N      -5.683889     -4.827576      3.049091
  Mo     -4.081861     -4.122661      4.038433
  N      -3.505226     -5.125291      5.709399
  C      -3.809669     -6.547686      5.707397
  C      -3.447169     -7.211818      4.355216
  H      -4.879399     -6.704036      5.914456
  H      -3.277220     -7.055276      6.523508
  H      -4.223164     -7.930503      4.063706
  H      -2.500079     -7.765129      4.430456
  H      -6.256679     -6.315501      1.626268
  H      -5.941282     -6.936419      3.246641
  H      -3.854668     -5.848092      1.288878
  H      -4.047291     -7.544871      1.801008
  H      -0.766913     -4.211954      2.355836
  H      -1.829580     -4.807168      1.084930
  H      -1.325285     -5.935056      3.836790
  H      -1.523580     -6.789385      2.300181
  C      -1.143722      2.929484      2.132465
  C      -2.530142      3.068971      1.505349
  C      -3.661912      2.822441      2.488749
  O      -3.631060      1.454127      2.990229
  C      -4.272423      0.532604      2.233585
  O      -4.920272      0.756813      1.225456
  N      -4.132319     -0.715728      2.835672
  C      -4.333413     -1.887465      2.036244
  C      -3.078305     -2.625471      1.488804
  C      -3.448248     -3.234098      0.097299
  C      -2.291985     -3.268654     -0.905726
  C      -1.795688     -1.841728     -1.211121
  C      -1.920529     -0.919343      0.020629
  C      -1.841038     -1.718969      1.324955
  C      -9.145530     -2.022685     11.457883
  C      -9.317828     -2.593816     10.050497
  C      -8.020366     -3.188191      9.537740
  O      -8.273910     -3.813000      8.251780
  C      -7.241221     -3.806984      7.363067
  O      -6.121730     -3.368072      7.588231
  N      -7.668688     -4.351130      6.177350
  C      -6.749338     -4.864871      5.185077
  C      -7.006350     -4.486262      3.710452
  C      -8.189771     -5.272420      3.116410
  C      -8.654714     -4.668133      1.792101
  C      -9.301531     -3.286593      2.033887
  C      -8.786777     -2.648994      3.335744
  C      -7.308528     -2.964558      3.569007
  C      -2.249908      3.804514      6.473409
  C      -2.881257      2.413251      6.445671
  C      -1.862932      1.359553      6.066203
  O      -2.530412      0.066090      6.080641
  C      -1.763126     -0.992105      5.713580
  O      -0.780217     -0.932084      4.982876
  N      -2.300246     -2.151930      6.214853
  C      -1.821416     -3.423486      5.744331
  C      -2.305862     -4.687562      6.510209
  C      -2.763988     -4.405623      7.956786
  C      -1.557455     -4.217410      8.879094
  C      -0.785983     -5.542895      9.060319
  C      -1.039266     -6.495311      7.879866
  C      -1.135319     -5.726649      6.559048
  H      -0.987690      3.683143      2.919642
  H      -0.352967      3.061701      1.381108
  H      -1.008608      1.937737      2.588407
  H      -2.644982      2.377655      0.655710
  H      -2.664005      4.084674      1.098399
  H      -4.645353      3.011382      2.039304
  H      -3.549060      3.438457      3.391601
  H      -3.326730     -0.744795      3.459523
  H      -5.043132     -1.630355      1.242811
  H      -4.791546     -2.750718      2.572846
  H      -3.916924     -4.220386      0.228426
  H      -4.237139     -2.600718     -0.336219
  H      -2.626482     -3.767742     -1.827435
  H      -1.456006     -3.874484     -0.526539
  H      -0.747783     -1.886962     -1.543865
  H      -2.371525     -1.417241     -2.047107
  H      -2.877112     -0.374727     -0.012932
  H      -1.131801     -0.153891      0.003099
  H      -0.935654     -2.344282      1.305941
  H      -1.724512     -1.065541      2.200401
  H      -8.380037     -1.232289     11.478076
  H      -8.840516     -2.802863     12.171482
  H     -10.085220     -1.586069     11.822030
  H      -9.650378     -1.804458      9.357815
  H     -10.098058     -3.371419     10.050483
  H      -7.643025     -3.965777     10.222043
  H      -7.238411     -2.425728      9.418317
  H      -8.591302     -4.777280      6.222104
  H      -6.692551     -5.965443      5.259042
  H      -5.749108     -4.455000      5.418295
  H      -7.952617     -6.340001      3.024087
  H      -9.015910     -5.221223      3.845361
  H      -9.356503     -5.343484      1.282426
  H      -7.782861     -4.566088      1.125186
  H      -9.087415     -2.622841      1.182218
  H     -10.396624     -3.385257      2.081136
  H      -9.379967     -2.999325      4.195010
  H      -8.922548     -1.557933      3.303872
  H      -6.946325     -2.436865      4.460422
  H      -6.744234     -2.586438      2.707757
  H      -2.995102      4.569148      6.730747
  H      -1.824074      4.069334      5.493262
  H      -1.439614      3.863128      7.215237
  H      -3.308300      2.167913      7.430874
  H      -3.709687      2.382397      5.720811
  H      -1.027168      1.322468      6.782683
  H      -1.452438      1.540408      5.061984
  H      -3.584802     -2.490167      5.635727
  H      -0.730599     -3.354402      5.652098
  H      -2.139808     -3.721898      4.692462
  H      -3.431994     -3.537102      7.984198
  H      -3.373274     -5.257869      8.296831
  H      -0.899976     -3.446977      8.444906
  H      -1.886197     -3.824286      9.851414
  H      -1.094976     -6.036202      9.993980
  H       0.291818     -5.340784      9.153984
  H      -1.968226     -7.059393      8.057483
  H      -0.237976     -7.245723      7.809828
  H      -1.199049     -6.435147      5.722018
  H      -0.188076     -5.184480      6.413145
  N      -4.465271     -2.434852      4.974972
  H      -4.849022     -1.546572      4.647625
  H      -3.656492     -2.016663      6.500262
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.570653314561
  N      -2.839414     -3.697554      2.517800
  C      -1.782028     -4.636628      2.147651
  C      -1.912940     -5.959706      2.892681
  N      -3.319053     -6.193206      3.272511
  C      -4.183109     -6.507940      2.110363
  C      -5.606632     -6.203734      2.517510
  N      -5.680935     -4.843214      3.071404
  Mo     -4.075053     -4.127742      4.029710
  N      -3.480232     -5.125594      5.689427
  C      -3.795259     -6.545724      5.696689
  C      -3.439603     -7.217586      4.346559
  H      -4.865554     -6.694282      5.906310
  H      -3.264462     -7.054085      6.513186
  H      -4.215372     -7.940268      4.064609
  H      -2.490865     -7.768277      4.420197
  H      -6.275813     -6.321065      1.648934
  H      -5.941225     -6.950593      3.262056
  H      -3.876364     -5.862506      1.279422
  H      -4.062243     -7.558422      1.796258
  H      -0.777475     -4.215623      2.329304
  H      -1.844208     -4.817140      1.065021
  H      -1.327250     -5.937837      3.818402
  H      -1.522870     -6.794027      2.282913
  C      -1.133142      2.935131      2.138901
  C      -2.519863      3.078302      1.513773
  C      -3.652062      2.831135      2.496705
  O      -3.622201      1.462190      2.996955
  C      -4.268401      0.543029      2.240580
  O      -4.921571      0.772748      1.236699
  N      -4.119052     -0.708232      2.829579
  C      -4.329647     -1.875875      2.026034
  C      -3.080219     -2.625562      1.481544
  C      -3.453761     -3.226541      0.087047
  C      -2.299289     -3.258749     -0.917911
  C      -1.796949     -1.831907     -1.213307
  C      -1.914651     -0.917419      0.024862
  C      -1.837365     -1.726064      1.323713
  C      -9.187071     -2.017437     11.452617
  C      -9.353235     -2.599362     10.049078
  C      -8.051656     -3.191509      9.543887
  O      -8.298336     -3.823896      8.260423
  C      -7.264111     -3.822382      7.376080
  O      -6.144098     -3.384279      7.602604
  N      -7.685860     -4.371090      6.190353
  C      -6.753757     -4.874216      5.204274
  C      -7.003622     -4.492707      3.729488
  C      -8.188904     -5.275532      3.133442
  C      -8.651823     -4.670042      1.809148
  C      -9.294233     -3.286433      2.050831
  C      -8.779009     -2.651380      3.353620
  C      -7.301745     -2.970839      3.587680
  C      -2.257384      3.821087      6.422327
  C      -2.876008      2.423860      6.429709
  C      -1.853600      1.373053      6.052548
  O      -2.509276      0.073907      6.098291
  C      -1.737379     -0.982105      5.737626
  O      -0.743592     -0.921742      5.023604
  N      -2.278004     -2.144514      6.233644
  C      -1.800942     -3.415714      5.755288
  C      -2.291337     -4.688057      6.504238
  C      -2.765653     -4.420354      7.948665
  C      -1.569503     -4.233826      8.884501
  C      -0.792671     -5.556921      9.061042
  C      -1.030296     -6.501791      7.871317
  C      -1.118687     -5.724825      6.554957
  H      -0.975399      3.685192      2.928894
  H      -0.343144      3.069809      1.387391
  H      -0.998078      1.941348      2.590256
  H      -2.636363      2.390329      0.661695
  H      -2.652303      4.095365      1.110021
  H      -4.634983      3.021337      2.046946
  H      -3.539176      3.446929      3.399563
  H      -3.317835     -0.740924      3.458108
  H      -5.028139     -1.603986      1.227216
  H      -4.813088     -2.727591      2.559265
  H      -3.925116     -4.211911      0.215507
  H      -4.241621     -2.589859     -0.343340
  H      -2.636649     -3.748990     -1.843156
  H      -1.465433     -3.870833     -0.544388
  H      -0.750256     -1.879497     -1.549081
  H      -2.372723     -1.398442     -2.044571
  H      -2.868453     -0.367594     -0.003815
  H      -1.122107     -0.155993      0.010867
  H      -0.934758     -2.354711      1.298285
  H      -1.717154     -1.078747      2.203179
  H      -8.425175     -1.223662     11.469076
  H      -8.880030     -2.790819     12.172497
  H     -10.129396     -1.582542     11.811523
  H      -9.687781     -1.816916      9.349705
  H     -10.129836     -3.380431     10.052671
  H      -7.672936     -3.963087     10.234068
  H      -7.272621     -2.426275      9.422986
  H      -8.604620     -4.805090      6.232924
  H      -6.692259     -5.975073      5.273271
  H      -5.759482     -4.461777      5.453173
  H      -7.955885     -6.344047      3.043378
  H      -9.015270     -5.220763      3.861646
  H      -9.355519     -5.342817      1.298953
  H      -7.780099     -4.570076      1.141836
  H      -9.077529     -2.623078      1.199669
  H     -10.389550     -3.381644      2.097135
  H      -9.374140     -3.000647      4.211738
  H      -8.911691     -1.559995      3.322227
  H      -6.936390     -2.444057      4.478319
  H      -6.737916     -2.593806      2.725553
  H      -3.005224      4.583288      6.678581
  H      -1.849923      4.072476      5.431071
  H      -1.435777      3.900212      7.149452
  H      -3.285043      2.192717      7.425800
  H      -3.715383      2.372336      5.719057
  H      -1.007747      1.354956      6.757518
  H      -1.459137      1.539791      5.039814
  H      -3.583659     -2.482721      5.620117
  H      -0.708737     -3.345883      5.681726
  H      -2.106455     -3.699378      4.699764
  H      -3.440717     -3.557108      7.977211
  H      -3.373434     -5.278339      8.276347
  H      -0.911618     -3.456132      8.464218
  H      -1.909887     -3.851968      9.857165
  H      -1.106269     -6.059575      9.987989
  H       0.283015     -5.349558      9.165429
  H      -1.956988     -7.072895      8.036758
  H      -0.224007     -7.246865      7.803323
  H      -1.175514     -6.426779      5.711878
  H      -0.171502     -5.180146      6.419480
  N      -4.452297     -2.445816      4.970346
  H      -4.818331     -1.545865      4.655435
  H      -3.595914     -2.012560      6.520892
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.589068187554
  N      -2.847618     -3.708325      2.499323
  C      -1.789281     -4.645598      2.126776
  C      -1.916419     -5.967736      2.874910
  N      -3.319795     -6.205117      3.258227
  C      -4.193906     -6.520392      2.105956
  C      -5.613951     -6.214093      2.529280
  N      -5.679222     -4.856277      3.090380
  Mo     -4.067685     -4.133869      4.019611
  N      -3.458890     -5.126230      5.669487
  C      -3.783361     -6.544188      5.685090
  C      -3.433439     -7.223836      4.337019
  H      -4.854368     -6.685255      5.895819
  H      -3.255094     -7.053650      6.502179
  H      -4.209149     -7.950008      4.064440
  H      -2.483663     -7.772585      4.410128
  H      -6.293705     -6.324893      1.668749
  H      -5.942248     -6.961777      3.275623
  H      -3.897062     -5.876106      1.270586
  H      -4.078788     -7.571184      1.791080
  H      -0.784636     -4.223330      2.303828
  H      -1.854811     -4.829369      1.044755
  H      -1.329511     -5.942824      3.799749
  H      -1.523163     -6.800775      2.265310
  C      -1.113197      2.935084      2.146666
  C      -2.501032      3.082424      1.525418
  C      -3.632619      2.834827      2.509315
  O      -3.604656      1.464976      3.008275
  C      -4.256265      0.548793      2.252173
  O      -4.914420      0.785782      1.252586
  N      -4.101641     -0.705390      2.827079
  C      -4.322549     -1.867939      2.016794
  C      -3.078791     -2.627236      1.473816
  C      -3.456868     -3.220064      0.076061
  C      -2.305399     -3.248658     -0.932212
  C      -1.799024     -1.821607     -1.218309
  C      -1.908928     -0.915603      0.026469
  C      -1.831373     -1.733306      1.319618
  C      -9.216255     -2.010232     11.447862
  C      -9.377145     -2.601815     10.047863
  C      -8.071761     -3.191927      9.549434
  O      -8.312255     -3.831428      8.268149
  C      -7.278894     -3.835477      7.387072
  O      -6.157462     -3.398488      7.611767
  N      -7.697074     -4.388710      6.201868
  C      -6.755227     -4.882816      5.220656
  C      -7.000701     -4.498414      3.746400
  C      -8.188852     -5.278676      3.150921
  C      -8.652642     -4.672756      1.827284
  C      -9.291527     -3.287798      2.069609
  C      -8.773688     -2.654696      3.372122
  C      -7.296559     -2.976662      3.604474
  C      -2.280567      3.834725      6.383468
  C      -2.885798      2.431980      6.418755
  C      -1.858759      1.385621      6.039983
  O      -2.501574      0.080834      6.110765
  C      -1.723229     -0.971563      5.753767
  O      -0.719690     -0.907309      5.055973
  N      -2.264289     -2.136789      6.245758
  C      -1.786001     -3.408011      5.762414
  C      -2.281325     -4.687303      6.496736
  C      -2.770902     -4.430772      7.938768
  C      -1.584993     -4.243915      8.887208
  C      -0.802403     -5.563894      9.061703
  C      -1.024493     -6.503535      7.865043
  C      -1.105891     -5.720927      6.551686
  H      -0.952656      3.681417      2.939009
  H      -0.325426      3.071980      1.393718
  H      -0.978150      1.939265      2.593169
  H      -2.620557      2.397903      0.671200
  H      -2.632236      4.100975      1.125767
  H      -4.615287      3.026662      2.060136
  H      -3.518109      3.449928      3.412084
  H      -3.304435     -0.747150      3.459439
  H      -5.009217     -1.579196      1.212998
  H      -4.830996     -2.707111      2.546536
  H      -3.929644     -4.204941      0.201930
  H      -4.244614     -2.580675     -0.350084
  H      -2.646456     -3.729984     -1.860426
  H      -1.472835     -3.865907     -0.565003
  H      -0.754080     -1.870331     -1.558316
  H      -2.376511     -1.379598     -2.043492
  H      -2.860507     -0.361730      0.004619
  H      -1.113269     -0.157744      0.015287
  H      -0.931107     -2.364350      1.286613
  H      -1.706824     -1.091601      2.202565
  H      -8.457703     -1.213663     11.460582
  H      -8.907499     -2.777538     12.172923
  H     -10.160972     -1.577170     11.801593
  H      -9.713484     -1.825905      9.342498
  H     -10.149918     -3.386258     10.055045
  H      -7.691914     -3.958074     10.244681
  H      -7.295230     -2.424495      9.426632
  H      -8.612716     -4.828412      6.244174
  H      -6.691808     -5.984045      5.284794
  H      -5.766808     -4.469268      5.483119
  H      -7.959521     -6.347807      3.062435
  H      -9.013807     -5.220408      3.879935
  H      -9.358612     -5.343727      1.318479
  H      -7.782307     -4.574174      1.158259
  H      -9.074411     -2.624928      1.218574
  H     -10.386663     -3.380607      2.117720
  H      -9.368391     -3.003202      4.230397
  H      -8.903753     -1.563173      3.341135
  H      -6.927960     -2.449964      4.493775
  H      -6.734855     -2.599678      2.740722
  H      -3.031703      4.592544      6.641641
  H      -1.890674      4.076840      5.383330
  H      -1.449146      3.930473      7.096781
  H      -3.277244      2.210520      7.423793
  H      -3.735055      2.362781      5.721995
  H      -1.004055      1.383675      6.734016
  H      -1.479401      1.541946      5.020267
  H      -3.591996     -2.471427      5.593196
  H      -0.692378     -3.336406      5.710407
  H      -2.076424     -3.678462      4.704855
  H      -3.452637     -3.572527      7.966607
  H      -3.377087     -5.293366      8.256268
  H      -0.927561     -3.459719      8.478748
  H      -1.936980     -3.871621      9.859147
  H      -1.120171     -6.073886      9.982819
  H       0.270816     -5.350552      9.175790
  H      -1.948443     -7.081445      8.019452
  H      -0.212733     -7.242558      7.800325
  H      -1.155792     -6.418087      5.704346
  H      -0.159301     -5.173486      6.425511
  N      -4.435461     -2.455618      4.967898
  H      -4.784379     -1.544933      4.665281
  H      -3.533836     -2.004725      6.528681
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.607540702637
  N      -2.855567     -3.719411      2.482072
  C      -1.797037     -4.655361      2.105550
  C      -1.918371     -5.975891      2.856550
  N      -3.319000     -6.216048      3.245231
  C      -4.202692     -6.531095      2.101357
  C      -5.618819     -6.224184      2.538686
  N      -5.675985     -4.869132      3.107725
  Mo     -4.059912     -4.139623      4.010086
  N      -3.437848     -5.127011      5.651723
  C      -3.770412     -6.543237      5.675343
  C      -3.425433     -7.229499      4.329468
  H      -4.841965     -6.677816      5.886988
  H      -3.243803     -7.052557      6.493591
  H      -4.200783     -7.959331      4.065483
  H      -2.474029     -7.775730      4.401488
  H      -6.306594     -6.328548      1.684035
  H      -5.942615     -6.973979      3.284895
  H      -3.914373     -5.886809      1.262622
  H      -4.091644     -7.581923      1.784869
  H      -0.792219     -4.231812      2.277019
  H      -1.867974     -4.841522      1.024001
  H      -1.328776     -5.947811      3.779666
  H      -1.523762     -6.808554      2.246983
  C      -1.099699      2.938063      2.148806
  C      -2.489931      3.090798      1.534325
  C      -3.618442      2.839430      2.520716
  O      -3.589230      1.467584      3.013375
  C      -4.245989      0.555583      2.255771
  O      -4.911566      0.799295      1.262523
  N      -4.084904     -0.701692      2.819354
  C      -4.316671     -1.860632      2.006512
  C      -3.079331     -2.630897      1.464902
  C      -3.461705     -3.218189      0.065202
  C      -2.312839     -3.243921     -0.945964
  C      -1.802735     -1.816826     -1.225235
  C      -1.904823     -0.917652      0.025123
  C      -1.826975     -1.743656      1.313095
  C      -9.246576     -2.001944     11.442940
  C      -9.403515     -2.603233     10.046662
  C      -8.095558     -3.192348      9.554080
  O      -8.331951     -3.838578      8.275629
  C      -7.295707     -3.847192      7.398365
  O      -6.174319     -3.410779      7.625041
  N      -7.709029     -4.404832      6.213283
  C      -6.757421     -4.890568      5.236980
  C      -6.996928     -4.503199      3.762786
  C      -8.188134     -5.278671      3.166461
  C      -8.651042     -4.670162      1.843843
  C      -9.284264     -3.282774      2.088154
  C      -8.763328     -2.653081      3.391166
  C      -7.287100     -2.980620      3.621461
  C      -2.305728      3.845160      6.354291
  C      -2.894520      2.436131      6.412079
  C      -1.859735      1.397314      6.033827
  O      -2.488430      0.086421      6.125264
  C      -1.704182     -0.962141      5.772822
  O      -0.690911     -0.895683      5.090714
  N      -2.248242     -2.130251      6.259694
  C      -1.769304     -3.401072      5.771118
  C      -2.270478     -4.686514      6.490701
  C      -2.774578     -4.439841      7.929223
  C      -1.598194     -4.253430      8.889605
  C      -0.810695     -5.570921      9.062786
  C      -1.018683     -6.505925      7.859856
  C      -1.093158     -5.718257      6.549157
  H      -0.935122      3.678767      2.945707
  H      -0.314884      3.079693      1.393489
  H      -0.963264      1.939076      2.587842
  H      -2.613834      2.411864      0.676163
  H      -2.621333      4.112006      1.141249
  H      -4.602262      3.033473      2.075066
  H      -3.500840      3.450721      3.425704
  H      -3.290528     -0.747913      3.454486
  H      -4.992991     -1.557670      1.199227
  H      -4.847522     -2.686577      2.534729
  H      -3.933940     -4.203651      0.189837
  H      -4.250686     -2.577950     -0.357543
  H      -2.657429     -3.718594     -1.876372
  H      -1.481114     -3.865711     -0.584276
  H      -0.759146     -1.867081     -1.569435
  H      -2.381752     -1.367773     -2.045665
  H      -2.854109     -0.359496      0.009438
  H      -1.105883     -0.163162      0.015823
  H      -0.929660     -2.378404      1.272812
  H      -1.696706     -1.107499      2.199286
  H      -8.490450     -1.202874     11.451558
  H      -8.936254     -2.763492     12.173561
  H     -10.193213     -1.569565     11.792640
  H      -9.741414     -1.833251      9.335472
  H     -10.173842     -3.390167     10.057832
  H      -7.714799     -3.953705     10.254129
  H      -7.320882     -2.423341      9.428864
  H      -8.621976     -4.850307      6.253347
  H      -6.690907     -5.992008      5.296679
  H      -5.773526     -4.475152      5.512427
  H      -7.963704     -6.348873      3.078340
  H      -9.012288     -5.216858      3.896155
  H      -9.360314     -5.338020      1.335347
  H      -7.781512     -4.574147      1.173224
  H      -9.065025     -2.619814      1.237635
  H     -10.379830     -3.371267      2.136776
  H      -9.358659     -3.000289      4.249550
  H      -8.889248     -1.560977      3.361354
  H      -6.913455     -2.455211      4.509495
  H      -6.727074     -2.605576      2.755747
  H      -3.062520      4.597372      6.612792
  H      -1.929634      4.080662      5.347266
  H      -1.467391      3.958290      7.057079
  H      -3.272280      2.222033      7.423964
  H      -3.750751      2.349419      5.725672
  H      -0.998329      1.412023      6.719312
  H      -1.492576      1.546360      5.008726
  H      -3.592227     -2.461251      5.571330
  H      -0.675344     -3.329145      5.738024
  H      -2.046246     -3.657478      4.709230
  H      -3.462033     -3.585836      7.955349
  H      -3.379788     -5.306790      8.236901
  H      -0.940453     -3.463475      8.492893
  H      -1.961023     -3.889550      9.860808
  H      -1.132764     -6.087415      9.978872
  H       0.260646     -5.352944      9.186288
  H      -1.940686     -7.089485      8.004567
  H      -0.202638     -7.240650      7.798495
  H      -1.137487     -6.411450      5.697970
  H      -0.146521     -5.169145      6.430864
  N      -4.419949     -2.466721      4.964994
  H      -4.763012     -1.549197      4.677317
  H      -3.458832     -1.999072      6.537598
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.626087007664
  N      -2.860632     -3.730001      2.464077
  C      -1.802920     -4.666012      2.084126
  C      -1.918651     -5.984355      2.839057
  N      -3.316904     -6.225913      3.234434
  C      -4.209872     -6.540548      2.098085
  C      -5.622217     -6.233571      2.546350
  N      -5.673423     -4.880776      3.122063
  Mo     -4.051619     -4.145256      4.000990
  N      -3.418252     -5.128542      5.637065
  C      -3.757779     -6.543259      5.668003
  C      -3.416883     -7.234787      4.324054
  H      -4.829952     -6.671867      5.879708
  H      -3.232659     -7.051855      6.487724
  H      -4.192163     -7.967710      4.067777
  H      -2.463993     -7.778811      4.394632
  H      -6.315076     -6.333208      1.695249
  H      -5.943036     -6.985604      3.291660
  H      -3.928428     -5.896162      1.256710
  H      -4.102179     -7.591456      1.780138
  H      -0.797594     -4.241960      2.250236
  H      -1.879488     -4.854832      1.003173
  H      -1.325492     -5.952321      3.759857
  H      -1.524397     -6.817918      2.230210
  C      -1.088446      2.938545      2.153442
  C      -2.480870      3.098506      1.545698
  C      -3.606267      2.842031      2.534090
  O      -3.576441      1.467523      3.017634
  C      -4.238439      0.561052      2.257015
  O      -4.910585      0.811427      1.270162
  N      -4.070714     -0.700014      2.810254
  C      -4.312013     -1.856067      1.996284
  C      -3.080713     -2.635347      1.454232
  C      -3.468215     -3.216895      0.052737
  C      -2.322916     -3.237741     -0.962538
  C      -1.810875     -1.810091     -1.235641
  C      -1.904724     -0.918253      0.020705
  C      -1.824575     -1.753205      1.302994
  C      -9.286783     -1.988367     11.432699
  C      -9.436803     -2.600967     10.040546
  C      -8.125022     -3.187841      9.556145
  O      -8.355179     -3.842455      8.281031
  C      -7.311798     -3.854377      7.409032
  O      -6.192797     -3.415737      7.640940
  N      -7.717768     -4.418178      6.224360
  C      -6.757851     -4.897421      5.252531
  C      -6.993398     -4.508327      3.778142
  C      -8.186859     -5.280849      3.182766
  C      -8.650896     -4.671032      1.861280
  C      -9.280364     -3.282071      2.107739
  C      -8.755832     -2.654091      3.410354
  C      -7.279733     -2.985091      3.636792
  C      -2.324854      3.851850      6.338724
  C      -2.896796      2.436615      6.412667
  C      -1.854027      1.406849      6.032469
  O      -2.469182      0.090138      6.139281
  C      -1.680853     -0.954741      5.789111
  O      -0.658636     -0.886845      5.121403
  N      -2.229502     -2.125640      6.270748
  C      -1.751262     -3.396294      5.776479
  C      -2.258710     -4.685695      6.484190
  C      -2.773756     -4.444446      7.919136
  C      -1.604655     -4.257697      8.888573
  C      -0.813429     -5.573175      9.062391
  C      -1.010822     -6.506270      7.855924
  C      -1.080155     -5.716567      6.546135
  H      -0.919675      3.672260      2.956284
  H      -0.306177      3.085879      1.396230
  H      -0.951316      1.935654      2.583479
  H      -2.609373      2.426577      0.682527
  H      -2.611927      4.123125      1.160800
  H      -4.591254      3.039518      2.092343
  H      -3.485416      3.447219      3.442892
  H      -3.278360     -0.749325      3.447307
  H      -4.980316     -1.541091      1.187042
  H      -4.860458     -2.669305      2.524746
  H      -3.937376     -4.204275      0.175500
  H      -4.260370     -2.577130     -0.365072
  H      -2.671916     -3.706202     -1.894682
  H      -1.490910     -3.863331     -0.607594
  H      -0.768784     -1.860833     -1.584953
  H      -2.392505     -1.354633     -2.050956
  H      -2.852181     -0.356686      0.012633
  H      -1.103210     -0.166266      0.012869
  H      -0.929952     -2.391291      1.254717
  H      -1.687768     -1.122878      2.192456
  H      -8.534123     -1.185684     11.437561
  H      -8.975115     -2.743103     12.170185
  H     -10.236524     -1.557540     11.776586
  H      -9.776194     -1.837947      9.322343
  H     -10.203885     -3.391297     10.055382
  H      -7.743491     -3.943450     10.262182
  H      -7.352922     -2.416540      9.428662
  H      -8.628070     -4.869555      6.261481
  H      -6.688420     -5.998903      5.309209
  H      -5.777197     -4.479702      5.537406
  H      -7.965638     -6.351869      3.094612
  H      -9.009609     -5.216566      3.914083
  H      -9.363040     -5.337351      1.354349
  H      -7.782835     -4.576945      1.188203
  H      -9.060615     -2.618995      1.257185
  H     -10.376289     -3.367838      2.157769
  H      -9.350094     -3.000293      4.270058
  H      -8.879342     -1.561567      3.381203
  H      -6.900914     -2.459768      4.522747
  H      -6.722997     -2.612452      2.767989
  H      -3.087767      4.597460      6.599335
  H      -1.961114      4.084460      5.326308
  H      -1.480795      3.980022      7.032441
  H      -3.262318      2.226256      7.429944
  H      -3.758829      2.335097      5.735071
  H      -0.986644      1.435660      6.709978
  H      -1.498229      1.552365      5.002849
  H      -3.583274     -2.450132      5.552281
  H      -0.657437     -3.326271      5.758789
  H      -2.017945     -3.639040      4.709026
  H      -3.465509     -3.593520      7.942416
  H      -3.378380     -5.314368      8.220156
  H      -0.946382     -3.463819      8.500544
  H      -1.975989     -3.899110      9.858725
  H      -1.138699     -6.093371      9.975497
  H       0.256600     -5.351718      9.192745
  H      -1.931391     -7.093901      7.994421
  H      -0.191694     -7.238144      7.798022
  H      -1.121355     -6.408093      5.693087
  H      -0.133148     -5.166985      6.432290
  N      -4.403475     -2.477310      4.962909
  H      -4.756998     -1.558007      4.694570
  H      -3.364917     -1.993973      6.542734
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.642490752087
  N      -2.864540     -3.739169      2.446659
  C      -1.807293     -4.674643      2.063705
  C      -1.916586     -5.990642      2.823548
  N      -3.312512     -6.234488      3.225856
  C      -4.213772     -6.549687      2.096360
  C      -5.623095     -6.244173      2.553562
  N      -5.670916     -4.893627      3.135407
  Mo     -4.043714     -4.151034      3.992766
  N      -3.399317     -5.131407      5.624615
  C      -3.743611     -6.544901      5.662162
  C      -3.405174     -7.239903      4.319806
  H      -4.816321     -6.669168      5.873339
  H      -3.219322     -7.052178      6.483269
  H      -4.179164     -7.976745      4.070039
  H      -2.449982     -7.780219      4.388549
  H      -6.319083     -6.340363      1.704512
  H      -5.941314     -6.998834      3.297355
  H      -3.938719     -5.905050      1.252760
  H      -4.107982     -7.600628      1.777324
  H      -0.801606     -4.249527      2.224368
  H      -1.889493     -4.866522      0.983398
  H      -1.320015     -5.953310      3.742059
  H      -1.522363     -6.825477      2.216257
  C      -1.092304      2.947043      2.153237
  C      -2.488365      3.110773      1.554904
  C      -3.608291      2.844772      2.546849
  O      -3.573057      1.467376      3.020189
  C      -4.237560      0.564822      2.256246
  O      -4.917612      0.820149      1.276594
  N      -4.061512     -0.699386      2.800156
  C      -4.310275     -1.853368      1.986096
  C      -3.084089     -2.639998      1.443098
  C      -3.476252     -3.217878      0.040682
  C      -2.334696     -3.232037     -0.978946
  C      -1.823580     -1.803084     -1.247498
  C      -1.910023     -0.917978      0.014230
  C      -1.825614     -1.761198      1.290867
  C      -9.339869     -1.969520     11.413768
  C      -9.479374     -2.596692     10.026984
  C      -8.161598     -3.178514      9.553365
  O      -8.382354     -3.844709      8.282740
  C      -7.329695     -3.858843      7.417178
  O      -6.215112     -3.413626      7.655076
  N      -7.725953     -4.432253      6.234415
  C      -6.757956     -4.905999      5.267610
  C      -6.989938     -4.515882      3.792560
  C      -8.185274     -5.285790      3.197895
  C      -8.650477     -4.674383      1.877610
  C      -9.276408     -3.284017      2.126345
  C      -8.748202     -2.657643      3.428431
  C      -7.272153     -2.992059      3.650725
  C      -2.314279      3.855885      6.336668
  C      -2.876398      2.437372      6.422197
  C      -1.830505      1.412642      6.037945
  O      -2.437613      0.092799      6.157133
  C      -1.648994     -0.950172      5.806906
  O      -0.620052     -0.883178      5.150470
  N      -2.205056     -2.123240      6.282840
  C      -1.730729     -3.393641      5.780455
  C      -2.246021     -4.685784      6.477696
  C      -2.770188     -4.446309      7.909154
  C      -1.607401     -4.259231      8.886378
  C      -0.814196     -5.573443      9.062461
  C      -1.003386     -6.506548      7.854385
  C      -1.067584     -5.717341      6.543993
  H      -0.920063      3.673166      2.962541
  H      -0.314419      3.103433      1.393068
  H      -0.950826      1.940067      2.572410
  H      -2.620849      2.446313      0.686431
  H      -2.622603      4.138651      1.179372
  H      -4.595603      3.043037      2.110410
  H      -3.485106      3.443472      3.459782
  H      -3.271554     -0.750128      3.439565
  H      -4.971939     -1.528659      1.175272
  H      -4.872799     -2.654618      2.516326
  H      -3.939215     -4.208558      0.162301
  H      -4.273525     -2.581187     -0.372205
  H      -2.687443     -3.695979     -1.912144
  H      -1.501185     -3.859404     -0.630226
  H      -0.783151     -1.852622     -1.602436
  H      -2.409066     -1.343061     -2.057686
  H      -2.856519     -0.354685      0.014058
  H      -1.107261     -0.167058      0.007403
  H      -0.933202     -2.401805      1.234360
  H      -1.682416     -1.136145      2.183105
  H      -8.593092     -1.161103     11.414084
  H      -9.025732     -2.714902     12.159982
  H     -10.294321     -1.542394     11.749749
  H      -9.821483     -1.843140      9.299912
  H     -10.240976     -3.392440     10.046258
  H      -7.778111     -3.925826     10.267339
  H      -7.394122     -2.403045      9.422957
  H      -8.633027     -4.890436      6.268746
  H      -6.685104     -6.007351      5.322359
  H      -5.780479     -4.485124      5.560034
  H      -7.966731     -6.357422      3.109080
  H      -9.006803     -5.219779      3.930624
  H      -9.365355     -5.339229      1.372249
  H      -7.783850     -4.582198      1.202235
  H      -9.056250     -2.620742      1.275836
  H     -10.372610     -3.367234      2.177816
  H      -9.341076     -3.002819      4.289625
  H      -8.869443     -1.564756      3.399881
  H      -6.888363     -2.466490      4.534467
  H      -6.718442     -2.622441      2.778654
  H      -3.079721      4.597933      6.600712
  H      -1.960700      4.086460      5.320057
  H      -1.464823      3.992968      7.022372
  H      -3.231591      2.229932      7.443824
  H      -3.743693      2.327420      5.752198
  H      -0.957184      1.449834      6.707345
  H      -1.485324      1.555028      5.004255
  H      -3.564755     -2.441524      5.541623
  H      -0.637130     -3.328554      5.774807
  H      -1.991034     -3.621587      4.706901
  H      -3.464803     -3.597180      7.928285
  H      -3.375182     -5.317705      8.205613
  H      -0.947782     -3.463068      8.505284
  H      -1.985953     -3.903701      9.855032
  H      -1.142561     -6.095147      9.973787
  H       0.254865     -5.349821      9.198294
  H      -1.923253     -7.096534      7.988602
  H      -0.182472     -7.236977      7.800652
  H      -1.107664     -6.408975      5.690702
  H      -0.119524     -5.169006      6.432509
  N      -4.389915     -2.488759      4.961146
  H      -4.769382     -1.572412      4.720152
  H      -3.259788     -1.992980      6.550423
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.654307625887
  N      -2.868932     -3.746388      2.429111
  C      -1.811797     -4.680188      2.042253
  C      -1.913006     -5.993801      2.807887
  N      -3.305754     -6.242143      3.217530
  C      -4.214943     -6.558612      2.095639
  C      -5.621882     -6.255835      2.562552
  N      -5.667313     -4.908644      3.152182
  Mo     -4.035468     -4.156616      3.984382
  N      -3.377907     -5.134631      5.610690
  C      -3.725867     -6.546966      5.654550
  C      -3.388275     -7.244874      4.314146
  H      -4.799236     -6.667735      5.864353
  H      -3.202840     -7.053024      6.477027
  H      -4.158503     -7.987852      4.070342
  H      -2.429211     -7.778425      4.380940
  H      -6.320860     -6.347427      1.715508
  H      -5.937060     -7.013994      3.304000
  H      -3.947619     -5.913351      1.249988
  H      -4.110463     -7.609343      1.775280
  H      -0.805889     -4.253193      2.196317
  H      -1.900393     -4.875897      0.962894
  H      -1.313473     -5.949246      3.724262
  H      -1.517081     -6.829452      2.202786
  C      -1.106288      2.962954      2.151719
  C      -2.507536      3.127427      1.566183
  C      -3.619484      2.848828      2.563751
  O      -3.574786      1.468623      3.027809
  C      -4.239209      0.568062      2.260408
  O      -4.926402      0.828307      1.286924
  N      -4.054650     -0.698556      2.792619
  C      -4.310409     -1.849521      1.976231
  C      -3.089473     -2.643382      1.432100
  C      -3.487023     -3.218864      0.029397
  C      -2.351263     -3.222320     -0.996911
  C      -1.845856     -1.790546     -1.261040
  C      -1.923638     -0.913701      0.006919
  C      -1.830229     -1.766142      1.276641
  C      -9.412158     -1.943611     11.382342
  C      -9.536082     -2.591426     10.003631
  C      -8.208520     -3.162552      9.544322
  O      -8.414475     -3.845933      8.280376
  C      -7.353667     -3.862323      7.423147
  O      -6.244982     -3.404486      7.664632
  N      -7.736832     -4.451763      6.244824
  C      -6.758337     -4.918763      5.285231
  C      -6.986108     -4.528665      3.809161
  C      -8.180893     -5.299185      3.213744
  C      -8.648646     -4.686866      1.894785
  C      -9.275549     -3.297415      2.146159
  C      -8.745987     -2.672070      3.448125
  C      -7.269009     -3.005424      3.666348
  C      -2.266481      3.859998      6.337627
  C      -2.825963      2.441352      6.437079
  C      -1.783932      1.415931      6.044317
  O      -2.388140      0.095899      6.179347
  C      -1.603361     -0.947843      5.826720
  O      -0.569799     -0.884817      5.179135
  N      -2.170021     -2.121447      6.296743
  C      -1.703995     -3.391982      5.783771
  C      -2.231038     -4.686257      6.470021
  C      -2.765155     -4.446306      7.898055
  C      -1.609732     -4.259030      8.884069
  C      -0.815518     -5.572174      9.063855
  C      -0.996732     -6.506677      7.855567
  C      -1.054627     -5.720374      6.543119
  H      -0.930501      3.680632      2.967679
  H      -0.335281      3.131405      1.387222
  H      -0.957070      1.951743      2.557788
  H      -2.644260      2.470565      0.692636
  H      -2.647899      4.158155      1.200923
  H      -4.610103      3.044873      2.133788
  H      -3.494440      3.442367      3.479749
  H      -3.269492     -0.752698      3.437031
  H      -4.964479     -1.514099      1.163300
  H      -4.888183     -2.637439      2.508428
  H      -3.939375     -4.214515      0.151216
  H      -4.292626     -2.588665     -0.377045
  H      -2.707881     -3.682199     -1.930628
  H      -1.513905     -3.848876     -0.656049
  H      -0.808244     -1.835667     -1.624561
  H      -2.438822     -1.326930     -2.063630
  H      -2.870287     -0.350838      0.017375
  H      -1.121357     -0.162235      0.000111
  H      -0.939455     -2.407721      1.208793
  H      -1.679840     -1.146766      2.171597
  H      -8.675984     -1.125638     11.375457
  H      -9.092414     -2.674582     12.140249
  H     -10.373799     -1.524496     11.707561
  H      -9.884108     -1.852448      9.264544
  H     -10.287483     -3.396561     10.029888
  H      -7.820093     -3.896566     10.269347
  H      -7.449859     -2.379263      9.409155
  H      -8.639297     -4.918699      6.277049
  H      -6.680290     -6.019799      5.338791
  H      -5.785709     -4.492709      5.586273
  H      -7.961417     -6.370493      3.123722
  H      -9.001854     -5.234733      3.947131
  H      -9.363943     -5.351962      1.390456
  H      -7.783574     -4.593388      1.217661
  H      -9.056900     -2.632844      1.296326
  H     -10.371529     -3.381662      2.198974
  H      -9.336430     -3.018640      4.310282
  H      -8.868227     -1.579300      3.420792
  H      -6.882440     -2.478157      4.547822
  H      -6.719153     -2.637022      2.791235
  H      -3.029230      4.602312      6.608309
  H      -1.926214      4.086496      5.315684
  H      -1.408449      4.001159      7.011623
  H      -3.167414      2.238822      7.464293
  H      -3.701513      2.327486      5.778623
  H      -0.901596      1.457356      6.701280
  H      -1.453392      1.552267      5.005112
  H      -3.543894     -2.437812      5.535581
  H      -0.610261     -3.335944      5.789231
  H      -1.960601     -3.600274      4.705483
  H      -3.461763     -3.598202      7.911560
  H      -3.371615     -5.317928      8.190597
  H      -0.948113     -3.461143      8.510241
  H      -1.996217     -3.906089      9.850508
  H      -1.147400     -6.094086      9.973701
  H       0.252402     -5.346718      9.205020
  H      -1.916208     -7.098014      7.986002
  H      -0.174633     -7.236130      7.807621
  H      -1.095014     -6.413474      5.690975
  H      -0.104665     -5.175288      6.433021
  N      -4.379299     -2.501156      4.958806
  H      -4.791658     -1.590308      4.755313
  H      -3.158868     -1.995591      6.565294
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.662891089851
  N      -2.874684     -3.752595      2.412566
  C      -1.816810     -4.683067      2.019862
  C      -1.906777     -5.994077      2.791693
  N      -3.295521     -6.250058      3.208593
  C      -4.212067     -6.568634      2.094742
  C      -5.616950     -6.270340      2.572686
  N      -5.660243     -4.928029      3.173634
  Mo     -4.026103     -4.162678      3.975550
  N      -3.351754     -5.137892      5.593925
  C      -3.703359     -6.549058      5.644477
  C      -3.364687     -7.250272      4.307126
  H      -4.777597     -6.666433      5.851758
  H      -3.182847     -7.053879      6.469101
  H      -4.128039     -8.002348      4.069118
  H      -2.399889     -7.773455      4.372469
  H      -6.319351     -6.354770      1.727988
  H      -5.928491     -7.033695      3.310166
  H      -3.954354     -5.922094      1.247100
  H      -4.107787     -7.618820      1.772490
  H      -0.811228     -4.252491      2.165336
  H      -1.913283     -4.883121      0.941721
  H      -1.305002     -5.940114      3.706274
  H      -1.506371     -6.829626      2.189323
  C      -1.132378      2.987976      2.144924
  C      -2.541883      3.151748      1.579884
  C      -3.640414      2.855006      2.587242
  O      -3.580282      1.471230      3.039028
  C      -4.242328      0.571931      2.266827
  O      -4.937999      0.838162      1.300250
  N      -4.048539     -0.696710      2.784684
  C      -4.312054     -1.844196      1.965199
  C      -3.097085     -2.646886      1.420956
  C      -3.501418     -3.223309      0.019690
  C      -2.374375     -3.212667     -1.016323
  C      -1.879653     -1.776652     -1.277316
  C      -1.945727     -0.908794     -0.002681
  C      -1.837902     -1.770853      1.259204
  C      -9.499797     -1.911151     11.339001
  C      -9.604966     -2.586087      9.971901
  C      -8.264752     -3.140488      9.528658
  O      -8.452064     -3.846657      8.274458
  C      -7.385296     -3.866125      7.426783
  O      -6.283495     -3.390510      7.668413
  N      -7.752034     -4.478607      6.255611
  C      -6.759569     -4.936556      5.305960
  C      -6.980280     -4.546587      3.828475
  C      -8.174191     -5.317200      3.229840
  C      -8.643498     -4.702329      1.912583
  C      -9.271491     -3.314032      2.167495
  C      -8.741504     -2.691479      3.470425
  C      -7.263857     -3.024028      3.685005
  C      -2.187094      3.864729      6.340464
  C      -2.748978      2.448400      6.457620
  C      -1.717272      1.417632      6.051515
  O      -2.322329      0.099942      6.207575
  C      -1.545521     -0.947495      5.850465
  O      -0.508401     -0.891452      5.209682
  N      -2.123868     -2.119966      6.314122
  C      -1.669902     -3.390878      5.788868
  C      -2.212745     -4.687221      6.462236
  C      -2.760526     -4.447361      7.885817
  C      -1.615390     -4.259801      8.883689
  C      -0.819439     -5.571263      9.068159
  C      -0.990512     -6.507700      7.859997
  C      -1.040159     -5.725551      6.544768
  H      -0.950537      3.694024      2.969441
  H      -0.372639      3.173667      1.373306
  H      -0.970945      1.971437      2.532484
  H      -2.685760      2.505038      0.700002
  H      -2.692293      4.185958      1.228962
  H      -4.636611      3.046595      2.168381
  H      -3.511261      3.442284      3.506656
  H      -3.270920     -0.755253      3.437068
  H      -4.957023     -1.497416      1.149560
  H      -4.907656     -2.616570      2.499937
  H      -3.938282     -4.225506      0.144782
  H      -4.319074     -2.603923     -0.379000
  H      -2.735465     -3.669775     -1.949593
  H      -1.530366     -3.835598     -0.685340
  H      -0.846480     -1.814423     -1.653812
  H      -2.484724     -1.310806     -2.069385
  H      -2.893223     -0.347913      0.021446
  H      -1.145071     -0.155684     -0.011936
  H      -0.948675     -2.412488      1.176109
  H      -1.678222     -1.157581      2.156729
  H      -8.779074     -1.079846     11.320553
  H      -9.170129     -2.621995     12.111496
  H     -10.470537     -1.504388     11.652284
  H      -9.963153     -1.867388      9.217907
  H     -10.341342     -3.404433     10.009387
  H      -7.867341     -3.855758     10.267334
  H      -7.519560     -2.345798      9.385330
  H      -8.648548     -4.956457      6.286174
  H      -6.673819     -6.037082      5.358478
  H      -5.793728     -4.503158      5.618852
  H      -7.953698     -6.387954      3.137896
  H      -8.995434     -5.255331      3.962934
  H      -9.358884     -5.366840      1.407805
  H      -7.779569     -4.606616      1.234405
  H      -9.053812     -2.647311      1.319219
  H     -10.367251     -3.399327      2.220838
  H      -9.330146     -3.040726      4.332498
  H      -8.864751     -1.598815      3.445697
  H      -6.874905     -2.495478      4.564623
  H      -6.717185     -2.656174      2.807457
  H      -2.942424      4.610661      6.621386
  H      -1.864954      4.085142      5.311516
  H      -1.316529      4.006647      6.997825
  H      -3.071957      2.252736      7.492021
  H      -3.636519      2.333843      5.815751
  H      -0.822034      1.460790      6.690394
  H      -1.406995      1.545095      5.005047
  H      -3.525024     -2.442956      5.534466
  H      -0.575867     -3.347432      5.804853
  H      -1.924846     -3.573707      4.707169
  H      -3.459368     -3.600582      7.892427
  H      -3.368945     -5.319379      8.172708
  H      -0.951759     -3.459163      8.519701
  H      -2.012585     -3.910875      9.847170
  H      -1.155439     -6.093552      9.976139
  H       0.246908     -5.343066      9.215855
  H      -1.909587     -7.100546      7.985655
  H      -0.167042     -7.235982      7.819771
  H      -1.080959     -6.420725      5.694288
  H      -0.087489     -5.185199      6.436461
  N      -4.373139     -2.514999      4.954005
  H      -4.813070     -1.609212      4.792109
  H      -3.087501     -2.002151      6.593404
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.670794775097
  N      -2.874919     -3.756530      2.391932
  C      -1.817396     -4.685316      1.995853
  C      -1.897570     -5.992781      2.776794
  N      -3.282425     -6.257095      3.201692
  C      -4.206852     -6.577479      2.096845
  C      -5.610421     -6.284904      2.584755
  N      -5.655054     -4.947662      3.197341
  Mo     -4.014799     -4.169476      3.965882
  N      -3.325257     -5.141466      5.577931
  C      -3.679877     -6.551468      5.634812
  C      -3.337954     -7.255658      4.300914
  H      -4.755587     -6.665035      5.836277
  H      -3.164165     -7.055416      6.462686
  H      -4.093635     -8.017398      4.068415
  H      -2.367420     -7.767777      4.365729
  H      -6.314319     -6.363616      1.740971
  H      -5.917113     -7.053768      3.318215
  H      -3.959636     -5.928972      1.247911
  H      -4.103644     -7.626914      1.771913
  H      -0.811842     -4.252173      2.134208
  H      -1.919649     -4.891726      0.919138
  H      -1.294124     -5.925916      3.689671
  H      -1.491909     -6.828927      2.178973
  C      -1.149426      3.000494      2.146894
  C      -2.567160      3.167557      1.604136
  C      -3.652091      2.854954      2.621739
  O      -3.581393      1.467713      3.061850
  C      -4.243004      0.571762      2.284156
  O      -4.941252      0.847252      1.320730
  N      -4.042350     -0.700019      2.782508
  C      -4.313613     -1.842304      1.954971
  C      -3.104388     -2.650069      1.407535
  C      -3.519120     -3.226183      0.007432
  C      -2.404834     -3.197319     -1.042002
  C      -1.924455     -1.756327     -1.300169
  C      -1.975397     -0.899024     -0.017823
  C      -1.847773     -1.771461      1.235212
  C      -9.607349     -1.872993     11.283201
  C      -9.686414     -2.578321      9.929727
  C      -8.330171     -3.110404      9.507698
  O      -8.491951     -3.842847      8.264750
  C      -7.418828     -3.865441      7.429846
  O      -6.325291     -3.369076      7.671113
  N      -7.763995     -4.507122      6.267878
  C      -6.758209     -4.957150      5.329053
  C      -6.974657     -4.567710      3.850377
  C      -8.167841     -5.340528      3.250987
  C      -8.641511     -4.724666      1.935607
  C      -9.272742     -3.338554      2.193684
  C      -8.741329     -2.717100      3.496382
  C      -7.261934     -3.046163      3.705727
  C      -2.100003      3.870402      6.348928
  C      -2.664684      2.456693      6.484183
  C      -1.647781      1.419585      6.056097
  O      -2.253836      0.105136      6.234815
  C      -1.487193     -0.947239      5.867483
  O      -0.448732     -0.896338      5.229424
  N      -2.075235     -2.116680      6.325205
  C      -1.633634     -3.389108      5.787287
  C      -2.193457     -4.686054      6.451052
  C      -2.749563     -4.443350      7.872216
  C      -1.611896     -4.254137      8.878140
  C      -0.814104     -5.563834      9.067234
  C      -0.979852     -6.504589      7.861963
  C      -1.025009     -5.729342      6.542470
  H      -0.958759      3.693431      2.980046
  H      -0.402169      3.202431      1.367510
  H      -0.978670      1.978100      2.514185
  H      -2.720952      2.531842      0.718211
  H      -2.724974      4.205820      1.269375
  H      -4.653226      3.044240      2.213813
  H      -3.516636      3.435271      3.544438
  H      -3.274348     -0.771177      3.444400
  H      -4.948810     -1.480734      1.137826
  H      -4.925859     -2.598281      2.492008
  H      -3.935629     -4.236499      0.135224
  H      -4.352169     -2.620258     -0.379407
  H      -2.773149     -3.650984     -1.973923
  H      -1.552209     -3.815274     -0.723846
  H      -0.897377     -1.784690     -1.693169
  H      -2.545493     -1.288644     -2.078386
  H      -2.924014     -0.341678      0.024513
  H      -1.177198     -0.143601     -0.031164
  H      -0.959321     -2.411271      1.134395
  H      -1.678142     -1.163627      2.134645
  H      -8.906146     -1.025863     11.252419
  H      -9.267545     -2.560057     12.072235
  H     -10.589814     -1.483094     11.580118
  H     -10.055141     -1.884165      9.158285
  H     -10.403208     -3.412958      9.979146
  H      -7.923396     -3.803312     10.262118
  H      -7.601505     -2.302254      9.355207
  H      -8.653825     -4.996723      6.297977
  H      -6.666920     -6.057121      5.381242
  H      -5.799858     -4.516154      5.651060
  H      -7.944668     -6.410248      3.156297
  H      -8.988176     -5.281873      3.984867
  H      -9.356704     -5.390375      1.432585
  H      -7.779724     -4.625790      1.255417
  H      -9.057975     -2.670006      1.346412
  H     -10.367892     -3.426755      2.249705
  H      -9.325505     -3.069691      4.359699
  H      -8.866840     -1.624788      3.473694
  H      -6.872769     -2.514474      4.583215
  H      -6.719248     -2.677464      2.825698
  H      -2.845403      4.619338      6.647055
  H      -1.803107      4.086633      5.311945
  H      -1.213097      4.009650      6.984178
  H      -2.961750      2.265459      7.526957
  H      -3.568307      2.343833      5.865109
  H      -0.735869      1.462213      6.670750
  H      -1.364847      1.539017      5.000924
  H      -3.515596     -2.447287      5.524683
  H      -0.539168     -3.361677      5.813815
  H      -1.887584     -3.543237      4.703392
  H      -3.449990     -3.597626      7.873483
  H      -3.359050     -5.315248      8.156548
  H      -0.947775     -3.451460      8.520270
  H      -2.017364     -3.907621      9.838890
  H      -1.151190     -6.084359      9.975543
  H       0.251097     -5.332538      9.216649
  H      -1.898462     -7.098119      7.986859
  H      -0.155179     -7.231601      7.827964
  H      -1.069604     -6.428339      5.695433
  H      -0.069840     -5.194440      6.432096
  N      -4.363794     -2.525849      4.951649
  H      -4.854578     -1.637742      4.854968
  H      -3.023929     -2.003672      6.620131
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.678511007135
  N      -2.875445     -3.758971      2.372746
  C      -1.818089     -4.685058      1.972862
  C      -1.887563     -5.988921      2.761372
  N      -3.268933     -6.262388      3.193904
  C      -4.201454     -6.584352      2.097278
  C      -5.602918     -6.298962      2.596736
  N      -5.649575     -4.967240      3.222426
  Mo     -4.003828     -4.176468      3.956529
  N      -3.299610     -5.146236      5.562629
  C      -3.655337     -6.555709      5.624291
  C      -3.310346     -7.260977      4.293013
  H      -4.732236     -6.666870      5.820175
  H      -3.143503     -7.058790      6.455102
  H      -4.058133     -8.032060      4.064776
  H      -2.333920     -7.761904      4.355917
  H      -6.309417     -6.372208      1.754688
  H      -5.903603     -7.074074      3.325866
  H      -3.965406     -5.932999      1.247329
  H      -4.098773     -7.632884      1.769010
  H      -0.812811     -4.248946      2.104093
  H      -1.926390     -4.896615      0.897234
  H      -1.282802     -5.909971      3.672701
  H      -1.476929     -6.825327      2.167466
  C      -1.173858      3.015797      2.150457
  C      -2.599795      3.186049      1.630475
  C      -3.670700      2.855173      2.657229
  O      -3.587157      1.464248      3.082581
  C      -4.245263      0.572065      2.296369
  O      -4.949312      0.856737      1.338596
  N      -4.038679     -0.702226      2.777685
  C      -4.316726     -1.840143      1.944029
  C      -3.112461     -2.652566      1.394709
  C      -3.535684     -3.230007     -0.003832
  C      -2.431756     -3.185649     -1.063637
  C      -1.962729     -1.740652     -1.319727
  C      -2.000657     -0.891479     -0.031310
  C      -1.857796     -1.772373      1.214309
  C      -9.704144     -1.829386     11.224869
  C      -9.761051     -2.567715      9.887815
  C      -8.391202     -3.078286      9.483825
  O      -8.531449     -3.839286      8.255314
  C      -7.452842     -3.865324      7.430911
  O      -6.368083     -3.347033      7.668715
  N      -7.777417     -4.537036      6.279999
  C      -6.759124     -4.979233      5.351854
  C      -6.969611     -4.588915      3.871815
  C      -8.161607     -5.362132      3.268908
  C      -8.636203     -4.743132      1.955044
  C      -9.269364     -3.358395      2.216404
  C      -8.738711     -2.739924      3.520830
  C      -7.258535     -3.067658      3.728074
  C      -2.011492      3.875679      6.352346
  C      -2.578503      2.464963      6.508454
  C      -1.577615      1.420925      6.059684
  O      -2.185135      0.110848      6.262349
  C      -1.430185     -0.947459      5.885421
  O      -0.391222     -0.902252      5.247405
  N      -2.026525     -2.112866      6.336737
  C      -1.598239     -3.386845      5.785805
  C      -2.174977     -4.685015      6.440621
  C      -2.738714     -4.440747      7.859180
  C      -1.608392     -4.250634      8.873133
  C      -0.809050     -5.559087      9.066046
  C      -0.970048     -6.503220      7.862873
  C      -1.010478     -5.733488      6.539992
  H      -0.974141      3.694310      2.993381
  H      -0.439069      3.235655      1.363923
  H      -0.993691      1.987254      2.495507
  H      -2.763205      2.562748      0.737536
  H      -2.765674      4.228800      1.313760
  H      -4.676858      3.041876      2.260457
  H      -3.529239      3.427092      3.584314
  H      -3.283742     -0.784927      3.452557
  H      -4.942246     -1.465493      1.125667
  H      -4.943669     -2.581546      2.483468
  H      -3.933085     -4.247734      0.126255
  H      -4.382352     -2.636937     -0.380842
  H      -2.805601     -3.637027     -1.994576
  H      -1.572253     -3.799850     -0.755460
  H      -0.940812     -1.761726     -1.726589
  H      -2.596800     -1.271684     -2.086689
  H      -2.949626     -0.336422      0.025668
  H      -1.203770     -0.134566     -0.047588
  H      -0.970521     -2.411581      1.099582
  H      -1.680702     -1.169185      2.115490
  H      -9.022402     -0.967228     11.176975
  H      -9.352441     -2.490284     12.030935
  H     -10.696973     -1.455700     11.508134
  H     -10.141799     -1.900360      9.098732
  H     -10.458474     -3.417518      9.953994
  H      -7.973262     -3.746657     10.254009
  H      -7.679460     -2.257901      9.317159
  H      -8.660291     -5.039062      6.310780
  H      -6.662490     -6.078595      5.403500
  H      -5.807606     -4.531149      5.682818
  H      -7.936549     -6.431151      3.170615
  H      -8.982648     -5.306731      4.002133
  H      -9.351054     -5.408788      1.451308
  H      -7.774941     -4.641554      1.274518
  H      -9.054679     -2.687312      1.371077
  H     -10.364457     -3.448008      2.272173
  H      -9.320962     -3.096323      4.383764
  H      -8.865276     -1.647631      3.501282
  H      -6.871219     -2.535050      4.605740
  H      -6.716695     -2.697146      2.848226
  H      -2.746147      4.628749      6.666709
  H      -1.740816      4.085874      5.307015
  H      -1.107915      4.013150      6.964162
  H      -2.848829      2.279602      7.559594
  H      -3.498537      2.353372      5.913547
  H      -0.649253      1.463489      6.649279
  H      -1.322496      1.531897      4.996340
  H      -3.507845     -2.455222      5.515856
  H      -0.504032     -3.376152      5.819820
  H      -1.851220     -3.512012      4.699284
  H      -3.440761     -3.596130      7.856575
  H      -3.348987     -5.313422      8.139704
  H      -0.943738     -3.445755      8.521732
  H      -2.021997     -3.906792      9.831471
  H      -1.147296     -6.078500      9.974623
  H       0.255419     -5.325347      9.217275
  H      -1.888678     -7.097216      7.986632
  H      -0.144563     -7.229700      7.834178
  H      -1.057901     -6.435593      5.695616
  H      -0.052792     -5.203562      6.428646
  N      -4.356105     -2.537922      4.946392
  H      -4.945970     -1.708586      4.974820
  H      -2.978664     -2.004330      6.652471
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.686672551871
  N      -2.871865     -3.756500      2.352372
  C      -1.815350     -4.680873      1.951618
  C      -1.876426     -5.980385      2.748157
  N      -3.255036     -6.262105      3.187978
  C      -4.195701     -6.585742      2.099353
  C      -5.595295     -6.308262      2.609376
  N      -5.647422     -4.981268      3.246274
  Mo     -3.993767     -4.180248      3.947257
  N      -3.278639     -5.149667      5.549281
  C      -3.632398     -6.559153      5.614599
  C      -3.283812     -7.263068      4.285037
  H      -4.710351     -6.669475      5.804609
  H      -3.123520     -7.061177      6.447875
  H      -4.024343     -8.042200      4.059380
  H      -2.302200     -7.753815      4.345506
  H      -6.303334     -6.379291      1.768376
  H      -5.888956     -7.088829      3.335263
  H      -3.970350     -5.931531      1.248754
  H      -4.093846     -7.633490      1.768076
  H      -0.810066     -4.242923      2.078048
  H      -1.927159     -4.898329      0.876996
  H      -1.270886     -5.889298      3.658133
  H      -1.461988     -6.817894      2.158828
  C      -1.188930      3.018851      2.166517
  C      -2.619317      3.194315      1.659969
  C      -3.683582      2.852518      2.690231
  O      -3.595412      1.459287      3.105767
  C      -4.249742      0.571366      2.310151
  O      -4.950957      0.865278      1.351655
  N      -4.039609     -0.705268      2.774886
  C      -4.320118     -1.838536      1.932800
  C      -3.118155     -2.651007      1.381686
  C      -3.548003     -3.227506     -0.016960
  C      -2.453109     -3.166505     -1.085285
  C      -1.994988     -1.717590     -1.337778
  C      -2.022982     -0.876985     -0.043165
  C      -1.866853     -1.766377      1.195177
  C      -9.796332     -1.781422     11.163817
  C      -9.831476     -2.553026      9.844594
  C      -8.448858     -3.041065      9.457273
  O      -8.568162     -3.831632      8.244776
  C      -7.484565     -3.859503      7.429239
  O      -6.409621     -3.317640      7.661061
  N      -7.788326     -4.562125      6.291048
  C      -6.759868     -4.998695      5.372889
  C      -6.967406     -4.608538      3.891452
  C      -8.156800     -5.385613      3.286910
  C      -8.633826     -4.766236      1.973669
  C      -9.272651     -3.384313      2.236614
  C      -8.744442     -2.766047      3.542165
  C      -7.262516     -3.088291      3.748012
  C      -1.924881      3.876482      6.354926
  C      -2.494199      2.468319      6.526384
  C      -1.509923      1.418140      6.055198
  O      -2.119923      0.112915      6.277035
  C      -1.378493     -0.952289      5.888354
  O      -0.339534     -0.912279      5.248740
  N      -1.983013     -2.111281      6.334381
  C      -1.568380     -3.383436      5.774480
  C      -2.160411     -4.680449      6.426579
  C      -2.724835     -4.429925      7.844331
  C      -1.597738     -4.236970      8.861298
  C      -0.797962     -5.544764      9.058977
  C      -0.959655     -6.495185      7.860867
  C      -0.999407     -5.733941      6.532994
  H      -0.982842      3.686421      3.016731
  H      -0.461439      3.250284      1.376288
  H      -1.005535      1.985614      2.495565
  H      -2.788831      2.580086      0.761975
  H      -2.788053      4.240658      1.356432
  H      -4.691471      3.039109      2.297494
  H      -3.539257      3.418219      3.620724
  H      -3.300809     -0.802510      3.464919
  H      -4.935947     -1.451293      1.113351
  H      -4.958072     -2.568166      2.473234
  H      -3.926499     -4.252577      0.111861
  H      -4.407259     -2.646286     -0.383780
  H      -2.831456     -3.614929     -2.016023
  H      -1.587474     -3.777330     -0.785999
  H      -0.977419     -1.731180     -1.755980
  H      -2.640320     -1.247360     -2.094671
  H      -2.972630     -0.325099      0.027149
  H      -1.227795     -0.118114     -0.060323
  H      -0.979798     -2.404000      1.069107
  H      -1.685557     -1.167487      2.098417
  H      -9.134741     -0.904873     11.096803
  H      -9.432364     -2.414921     11.986377
  H     -10.799147     -1.424887     11.434149
  H     -10.224692     -1.914033      9.038302
  H     -10.508504     -3.417594      9.929641
  H      -8.019076     -3.683431     10.242790
  H      -7.754705     -2.209236      9.273839
  H      -8.663910     -5.076824      6.324424
  H      -6.659861     -6.097421      5.425261
  H      -5.814529     -4.544321      5.708760
  H      -7.927257     -6.453464      3.185527
  H      -8.978484     -5.334387      4.019605
  H      -9.346584     -5.434557      1.470279
  H      -7.773157     -4.660591      1.292952
  H      -9.059559     -2.710995      1.392612
  H     -10.367449     -3.478156      2.292326
  H      -9.323516     -3.127037      4.405249
  H      -8.874695     -1.674110      3.524637
  H      -6.881156     -2.553058      4.626507
  H      -6.721214     -2.714074      2.869436
  H      -2.648789      4.632515      6.687142
  H      -1.679579      4.084027      5.302885
  H      -1.005880      4.009436      6.944546
  H      -2.738724      2.285027      7.584290
  H      -3.429561      2.360485      5.954740
  H      -0.566501      1.458241      6.620775
  H      -1.281540      1.523920      4.984977
  H      -3.513111     -2.456222      5.494317
  H      -0.474647     -3.390263      5.813495
  H      -1.819277     -3.480876      4.687133
  H      -3.427484     -3.585641      7.838818
  H      -3.335366     -5.302352      8.125484
  H      -0.933165     -3.431902      8.510737
  H      -2.015427     -3.892053      9.817618
  H      -1.135054     -6.060110      9.970392
  H       0.266638     -5.309546      9.207572
  H      -1.878497     -7.088455      7.988088
  H      -0.133960     -7.221776      7.835895
  H      -1.051783     -6.441024      5.693065
  H      -0.039786     -5.208744      6.417017
  N      -4.355352     -2.538711      4.937991
  H      -5.128025     -1.989742      5.304925
  H      -2.933775     -2.000635      6.673221
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.691797573570
  N      -2.875115     -3.750491      2.338394
  C      -1.819942     -4.670859      1.928334
  C      -1.866783     -5.967578      2.728117
  N      -3.241428     -6.260457      3.175276
  C      -4.190006     -6.583777      2.093315
  C      -5.586452     -6.318154      2.617284
  N      -5.644590     -4.998911      3.271409
  Mo     -3.985482     -4.186156      3.940200
  N      -3.253695     -5.158578      5.532841
  C      -3.603742     -6.569015      5.597074
  C      -3.253722     -7.267375      4.266799
  H      -4.682085     -6.680507      5.783989
  H      -3.095428     -7.071762      6.430288
  H      -3.985779     -8.054706      4.041653
  H      -2.265895     -7.746112      4.320853
  H      -6.298204     -6.383387      1.779051
  H      -5.872095     -7.107804      3.336430
  H      -3.976822     -5.923855      1.243897
  H      -4.086567     -7.629488      1.756014
  H      -0.815186     -4.229361      2.046062
  H      -1.940090     -4.891208      0.854804
  H      -1.259901     -5.867259      3.636478
  H      -1.448245     -6.804015      2.140426
  C      -1.198684      3.009624      2.205395
  C      -2.631472      3.200585      1.710713
  C      -3.692859      2.851885      2.741905
  O      -3.607498      1.455341      3.144415
  C      -4.255608      0.575679      2.332235
  O      -4.946002      0.882906      1.368824
  N      -4.049206     -0.704243      2.781313
  C      -4.330175     -1.830443      1.929532
  C      -3.130701     -2.642719      1.375316
  C      -3.568207     -3.218513     -0.022273
  C      -2.484162     -3.140405     -1.100548
  C      -2.036909     -1.687374     -1.348247
  C      -2.052142     -0.856207     -0.047000
  C      -1.882404     -1.754786      1.183151
  C      -9.853501     -1.671228     11.076707
  C      -9.877827     -2.502260      9.793592
  C      -8.484206     -2.960260      9.410292
  O      -8.591015     -3.804594      8.232650
  C      -7.511279     -3.838840      7.412370
  O      -6.450328     -3.256641      7.611944
  N      -7.799786     -4.592620      6.303925
  C      -6.761982     -5.026898      5.396730
  C      -6.968385     -4.641701      3.912439
  C      -8.145312     -5.437087      3.306378
  C      -8.628416     -4.827267      1.990465
  C      -9.289164     -3.454882      2.248838
  C      -8.775316     -2.827810      3.555637
  C      -7.288966     -3.126482      3.765634
  C      -1.857087      3.870881      6.378312
  C      -2.424667      2.463246      6.560147
  C      -1.454486      1.411216      6.064382
  O      -2.062868      0.109006      6.302735
  C      -1.334274     -0.960266      5.900280
  O      -0.298466     -0.923314      5.254107
  N      -1.943410     -2.115860      6.339096
  C      -1.541029     -3.384051      5.767451
  C      -2.144143     -4.682234      6.414053
  C      -2.711394     -4.431920      7.830764
  C      -1.589577     -4.236495      8.853131
  C      -0.785723     -5.542001      9.051674
  C      -0.944634     -6.495192      7.855276
  C      -0.984083     -5.738002      6.525040
  H      -0.983108      3.662602      3.064775
  H      -0.475064      3.249768      1.413836
  H      -1.019297      1.970266      2.516934
  H      -2.809842      2.598875      0.805918
  H      -2.795795      4.252091      1.422034
  H      -4.700925      3.044967      2.352415
  H      -3.543933      3.409128      3.677003
  H      -3.337104     -0.815825      3.495742
  H      -4.937863     -1.431509      1.110019
  H      -4.976677     -2.553036      2.467941
  H      -3.929065     -4.250283      0.104948
  H      -4.439636     -2.648049     -0.377111
  H      -2.867911     -3.585314     -2.031083
  H      -1.612027     -3.748297     -0.812835
  H      -1.024816     -1.693165     -1.780231
  H      -2.694609     -1.215212     -2.093500
  H      -3.001617     -0.306203      0.037534
  H      -1.257816     -0.096312     -0.066356
  H      -0.996040     -2.390937      1.044033
  H      -1.695869     -1.161958      2.089262
  H      -9.223337     -0.776470     10.961685
  H      -9.458163     -2.254657     11.921791
  H     -10.865030     -1.337242     11.344111
  H     -10.302072     -1.913674      8.964824
  H     -10.523724     -3.384675      9.926214
  H      -8.024418     -3.554835     10.216185
  H      -7.820218     -2.114634      9.183318
  H      -8.664911     -5.123769      6.352166
  H      -6.655162     -6.124437      5.453893
  H      -5.822561     -4.565410      5.737716
  H      -7.899437     -6.501581      3.206635
  H      -8.969820     -5.396700      4.036668
  H      -9.329805     -5.507772      1.487068
  H      -7.767997     -4.709752      1.311258
  H      -9.082776     -2.779203      1.404919
  H     -10.382758     -3.565132      2.300577
  H      -9.350474     -3.198382      4.417389
  H      -8.922558     -1.737985      3.537382
  H      -6.925187     -2.582946      4.645618
  H      -6.748525     -2.741958      2.891495
  H      -2.571611      4.627553      6.729578
  H      -1.637033      4.079906      5.320929
  H      -0.923710      4.000487      6.946132
  H      -2.644281      2.278204      7.623415
  H      -3.373958      2.358921      6.010842
  H      -0.496485      1.450488      6.605195
  H      -1.253551      1.515600      4.988324
  H      -3.517781     -2.464493      5.482014
  H      -0.447702     -3.405024      5.807703
  H      -1.789291     -3.452652      4.679052
  H      -3.416772     -3.589613      7.824561
  H      -3.320606     -5.306564      8.108602
  H      -0.926795     -3.428052      8.507361
  H      -2.013054     -3.895236      9.808425
  H      -1.120445     -6.057322      9.964176
  H       0.278381     -5.303136      9.199237
  H      -1.862377     -7.090402      7.983287
  H      -0.117377     -7.220376      7.832570
  H      -1.036954     -6.446996      5.686681
  H      -0.023941     -5.214104      6.408056
  N      -4.359288     -2.546327      4.932945
  H      -5.154342     -2.133804      5.413180
  H      -2.897844     -2.005202      6.703708
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.696716097656
  N      -2.890241     -3.748643      2.332998
  C      -1.834747     -4.659730      1.899032
  C      -1.855611     -5.957654      2.693678
  N      -3.223557     -6.267726      3.148253
  C      -4.178616     -6.589689      2.070542
  C      -5.571668     -6.343966      2.610876
  N      -5.636555     -5.035767      3.288747
  Mo     -3.978980     -4.205287      3.931811
  N      -3.220355     -5.178781      5.508757
  C      -3.562995     -6.592361      5.565672
  C      -3.211914     -7.281892      4.232190
  H      -4.640831     -6.709446      5.752717
  H      -3.052305     -7.096474      6.396533
  H      -3.932184     -8.079178      4.005778
  H      -2.215644     -7.743919      4.276106
  H      -6.289421     -6.399719      1.777680
  H      -5.847120     -7.147855      3.318355
  H      -3.980014     -5.919462      1.225463
  H      -4.066809     -7.630855      1.722329
  H      -0.832937     -4.209129      2.002289
  H      -1.970144     -4.877417      0.826844
  H      -1.246145     -5.852374      3.599827
  H      -1.430801     -6.788294      2.102185
  C      -1.206292      2.980331      2.260520
  C      -2.640375      3.200891      1.782519
  C      -3.699230      2.846162      2.814905
  O      -3.624027      1.443760      3.195455
  C      -4.265088      0.578763      2.358982
  O      -4.938638      0.904458      1.389737
  N      -4.070569     -0.706476      2.793854
  C      -4.352780     -1.822934      1.933822
  C      -3.156076     -2.634842      1.374027
  C      -3.601470     -3.213304     -0.019576
  C      -2.529617     -3.121483     -1.108833
  C      -2.092631     -1.664778     -1.352995
  C      -2.093714     -0.840183     -0.047416
  C      -1.911206     -1.744230      1.176652
  C      -9.819855     -1.469791     10.950558
  C      -9.858910     -2.391116      9.731221
  C      -8.463418     -2.821388      9.324596
  O      -8.579003     -3.747347      8.209813
  C      -7.519891     -3.802951      7.361133
  O      -6.474160     -3.172081      7.487633
  N      -7.808495     -4.633191      6.311324
  C      -6.765071     -5.074440      5.414779
  C      -6.967066     -4.692677      3.927173
  C      -8.134319     -5.499377      3.316824
  C      -8.618114     -4.895222      1.998216
  C      -9.292101     -3.528497      2.251251
  C      -8.793031     -2.897210      3.561083
  C      -7.305478     -3.180599      3.780458
  C      -1.863340      3.865653      6.444843
  C      -2.417089      2.452758      6.627723
  C      -1.450070      1.410504      6.106043
  O      -2.042928      0.103886      6.354303
  C      -1.318931     -0.958965      5.932885
  O      -0.292046     -0.914077      5.272824
  N      -1.919751     -2.123506      6.360673
  C      -1.520924     -3.390077      5.770397
  C      -2.123850     -4.694804      6.404632
  C      -2.704774     -4.456984      7.817116
  C      -1.596218     -4.256909      8.853045
  C      -0.779699     -5.554769      9.050476
  C      -0.921773     -6.505149      7.849766
  C      -0.957336     -5.744500      6.521427
  H      -0.974395      3.610735      3.132496
  H      -0.485160      3.228358      1.468975
  H      -1.038123      1.932491      2.548663
  H      -2.834494      2.619565      0.867555
  H      -2.792350      4.259940      1.514679
  H      -4.707215      3.055195      2.433433
  H      -3.540043      3.388688      3.757371
  H      -3.397087     -0.828105      3.542087
  H      -4.957248     -1.415861      1.115985
  H      -5.002590     -2.547667      2.466001
  H      -3.948705     -4.249890      0.108373
  H      -4.482927     -2.651339     -0.362741
  H      -2.919079     -3.564315     -2.038194
  H      -1.651018     -3.726337     -0.834531
  H      -1.087010     -1.663459     -1.800174
  H      -2.762540     -1.191836     -2.086964
  H      -3.042087     -0.289965      0.048814
  H      -1.299475     -0.080509     -0.072641
  H      -1.024474     -2.377181      1.026341
  H      -1.720971     -1.156643      2.085355
  H      -9.232190     -0.561819     10.747098
  H      -9.368288     -1.974612     11.817978
  H     -10.832911     -1.155985     11.236194
  H     -10.338187     -1.879746      8.881347
  H     -10.463617     -3.285334      9.951210
  H      -7.950507     -3.341789     10.149634
  H      -7.843309     -1.967849      9.017381
  H      -8.661014     -5.179690      6.394045
  H      -6.651115     -6.170595      5.478881
  H      -5.829017     -4.609861      5.763407
  H      -7.878412     -6.561449      3.219364
  H      -8.962164     -5.466211      4.043836
  H      -9.310873     -5.582650      1.492113
  H      -7.756786     -4.770451      1.321552
  H      -9.086315     -2.851411      1.408266
  H     -10.385176     -3.647949      2.294836
  H      -9.370406     -3.275262      4.418252
  H      -8.951882     -1.809078      3.543284
  H      -6.959951     -2.633707      4.665152
  H      -6.758359     -2.784423      2.916120
  H      -2.575267      4.615803      6.815015
  H      -1.666127      4.083715      5.384683
  H      -0.919250      3.998925      6.994157
  H      -2.615368      2.259460      7.693878
  H      -3.376096      2.346536      6.095931
  H      -0.479485      1.456608      6.623310
  H      -1.275301      1.520633      5.026195
  H      -3.511943     -2.489153      5.490327
  H      -0.427043     -3.414466      5.807976
  H      -1.765874     -3.433362      4.677788
  H      -3.418006     -3.620611      7.809935
  H      -3.309533     -5.338524      8.083327
  H      -0.938700     -3.438571      8.520984
  H      -2.032869     -3.927797      9.806715
  H      -1.112890     -6.077254      9.959548
  H       0.281197     -5.305726      9.204709
  H      -1.835046     -7.109003      7.969832
  H      -0.088900     -7.224095      7.831198
  H      -0.997516     -6.450569      5.679891
  H       0.000121     -5.213886      6.413903
  N      -4.365388     -2.581117      4.934569
  H      -5.169014     -2.222481      5.455698
  H      -2.864660     -2.025555      6.743001
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.704208424542
  N      -2.905740     -3.750956      2.321993
  C      -1.850949     -4.655954      1.857145
  C      -1.843469     -5.959139      2.644128
  N      -3.203758     -6.287135      3.117060
  C      -4.172603     -6.614314      2.048924
  C      -5.562485     -6.384638      2.607737
  N      -5.633803     -5.082308      3.306880
  Mo     -3.974444     -4.226994      3.923634
  N      -3.183898     -5.202563      5.486011
  C      -3.508970     -6.625179      5.537724
  C      -3.158556     -7.305903      4.197881
  H      -4.584746     -6.755495      5.729672
  H      -2.988597     -7.126400      6.364265
  H      -3.864673     -8.116387      3.975389
  H      -2.152442     -7.747016      4.228235
  H      -6.287567     -6.434796      1.781161
  H      -5.826063     -7.200122      3.306572
  H      -3.991303     -5.938693      1.204392
  H      -4.054137     -7.652630      1.694817
  H      -0.851683     -4.197074      1.943208
  H      -2.005374     -4.868595      0.786883
  H      -1.224943     -5.850802      3.543942
  H      -1.417276     -6.782929      2.044085
  C      -1.207435      2.951472      2.321829
  C      -2.641462      3.202436      1.859783
  C      -3.699304      2.837920      2.890769
  O      -3.635357      1.429308      3.246270
  C      -4.271957      0.581454      2.386298
  O      -4.930293      0.927955      1.414282
  N      -4.087300     -0.709804      2.802883
  C      -4.375721     -1.815202      1.934726
  C      -3.182349     -2.627907      1.366675
  C      -3.637414     -3.202706     -0.025024
  C      -2.577966     -3.095256     -1.124899
  C      -2.148458     -1.635087     -1.360418
  C      -2.134507     -0.821460     -0.048105
  C      -1.940378     -1.734818      1.166795
  C      -9.779930     -1.260751     10.810046
  C      -9.835207     -2.264099      9.658248
  C      -8.442968     -2.680702      9.227758
  O      -8.569871     -3.681677      8.179636
  C      -7.531690     -3.768711      7.305739
  O      -6.497835     -3.105499      7.360720
  N      -7.820766     -4.670778      6.319936
  C      -6.773107     -5.124669      5.434652
  C      -6.971999     -4.749867      3.942715
  C      -8.134309     -5.564471      3.332950
  C      -8.620774     -4.966018      2.012250
  C      -9.301156     -3.601507      2.259068
  C      -8.808548     -2.965050      3.568256
  C      -7.320439     -3.239296      3.793060
  C      -1.875451      3.864828      6.525585
  C      -2.416534      2.446820      6.706293
  C      -1.454186      1.414720      6.156207
  O      -2.030812      0.102897      6.410263
  C      -1.311386     -0.951680      5.965388
  O      -0.294226     -0.895106      5.290647
  N      -1.899876     -2.126676      6.383455
  C      -1.503192     -3.393216      5.773550
  C      -2.101189     -4.705985      6.396454
  C      -2.696525     -4.481827      7.804348
  C      -1.602334     -4.272821      8.853533
  C      -0.769569     -5.560074      9.051907
  C      -0.891820     -6.508950      7.848052
  C      -0.925238     -5.746115      6.520930
  H      -0.960757      3.555596      3.208134
  H      -0.487971      3.210325      1.532446
  H      -1.050962      1.894763      2.582695
  H      -2.849523      2.644592      0.933408
  H      -2.780628      4.269021      1.616072
  H      -4.706384      3.064062      2.516609
  H      -3.531567      3.362351      3.842123
  H      -3.451283     -0.844005      3.580779
  H      -4.976826     -1.398320      1.119166
  H      -5.029506     -2.542229      2.460784
  H      -3.973307     -4.243417      0.098857
  H      -4.527235     -2.645701     -0.353952
  H      -2.974221     -3.531870     -2.054321
  H      -1.694316     -3.699554     -0.866273
  H      -1.149588     -1.626895     -1.822250
  H      -2.829325     -1.157887     -2.081349
  H      -3.080865     -0.270375      0.061476
  H      -1.339497     -0.062896     -0.076236
  H      -1.053717     -2.364392      1.004209
  H      -1.747133     -1.155177      2.079994
  H      -9.229139     -0.352326     10.523059
  H      -9.280817     -1.691018     11.691397
  H     -10.790514     -0.956769     11.113871
  H     -10.361089     -1.825617      8.795338
  H     -10.404217     -3.157587      9.960684
  H      -7.884703     -3.130629     10.064673
  H      -7.861372     -1.831378      8.843397
  H      -8.662434     -5.226526      6.437299
  H      -6.654963     -6.219205      5.509717
  H      -5.839860     -4.656981      5.788227
  H      -7.873069     -6.625079      3.238337
  H      -8.962555     -5.534042      4.059491
  H      -9.309351     -5.658391      1.507337
  H      -7.760404     -4.838982      1.335135
  H      -9.096182     -2.926236      1.414581
  H     -10.393848     -3.725188      2.299218
  H      -9.386304     -3.346045      4.423796
  H      -8.973891     -1.878084      3.549030
  H      -6.986917     -2.687418      4.679797
  H      -6.767203     -2.836854      2.935423
  H      -2.583810      4.607775      6.916082
  H      -1.700910      4.093984      5.463844
  H      -0.921241      4.000015      7.056538
  H      -2.593095      2.243147      7.774315
  H      -3.384944      2.340466      6.192013
  H      -0.471590      1.466105      6.649561
  H      -1.305697      1.533092      5.073552
  H      -3.509257     -2.510051      5.501218
  H      -0.408452     -3.418924      5.806709
  H      -1.744566     -3.410969      4.676611
  H      -3.420087     -3.653521      7.795293
  H      -3.293633     -5.371910      8.059384
  H      -0.953016     -3.443369      8.533791
  H      -2.053244     -3.956023      9.804594
  H      -1.099832     -6.089453      9.957922
  H       0.287012     -5.297577      9.212583
  H      -1.798725     -7.123769      7.960310
  H      -0.051369     -7.218991      7.834627
  H      -0.951101     -6.449945      5.677053
  H       0.027975     -5.206465      6.422676
  N      -4.372419     -2.615402      4.943974
  H      -5.182291     -2.327853      5.511774
  H      -2.823323     -2.040807      6.784081
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.707953643703
  N      -2.918362     -3.751197      2.305190
  C      -1.865794     -4.647531      1.821177
  C      -1.830937     -5.948396      2.611202
  N      -3.181017     -6.297845      3.096728
  C      -4.159995     -6.628920      2.042741
  C      -5.545941     -6.422031      2.620760
  N      -5.624654     -5.129360      3.334120
  Mo     -3.965475     -4.252618      3.914917
  N      -3.145402     -5.222989      5.461893
  C      -3.463726     -6.645612      5.514007
  C      -3.113404     -7.319079      4.172375
  H      -4.539419     -6.779513      5.706579
  H      -2.939676     -7.146089      6.338356
  H      -3.810126     -8.139033      3.953642
  H      -2.101176     -7.745704      4.194648
  H      -6.278851     -6.471530      1.801223
  H      -5.790410     -7.246863      3.315156
  H      -3.999180     -5.944166      1.201718
  H      -4.034292     -7.662861      1.678712
  H      -0.869727     -4.178751      1.888042
  H      -2.038692     -4.864190      0.754962
  H      -1.208369     -5.826455      3.506830
  H      -1.396072     -6.766399      2.009972
  C      -1.209017      2.896963      2.397331
  C      -2.637815      3.180072      1.938062
  C      -3.702998      2.815414      2.961767
  O      -3.657197      1.403468      3.305974
  C      -4.284925      0.569349      2.425606
  O      -4.917720      0.934064      1.442929
  N      -4.113360     -0.727449      2.823596
  C      -4.406666     -1.821793      1.941784
  C      -3.214421     -2.625636      1.359958
  C      -3.679893     -3.194951     -0.030876
  C      -2.636094     -3.063813     -1.142805
  C      -2.222407     -1.598041     -1.368941
  C      -2.193459     -0.797836     -0.048587
  C      -1.981078     -1.721720      1.155345
  C      -9.828249     -1.093661     10.651702
  C      -9.864277     -2.176142      9.573134
  C      -8.464934     -2.549259      9.126077
  O      -8.569722     -3.622842      8.149017
  C      -7.546851     -3.726816      7.262959
  O      -6.538333     -3.021747      7.257740
  N      -7.811093     -4.706709      6.346378
  C      -6.762586     -5.171816      5.465930
  C      -6.958734     -4.798650      3.971891
  C      -8.126587     -5.607432      3.366261
  C      -8.615092     -5.007468      2.046750
  C      -9.282623     -3.636071      2.291441
  C      -8.779098     -2.999366      3.596648
  C      -7.292527     -3.285348      3.819131
  C      -1.858798      3.851383      6.595262
  C      -2.393682      2.430201      6.770181
  C      -1.443773      1.406475      6.183223
  O      -2.007201      0.090087      6.440803
  C      -1.295491     -0.956266      5.962494
  O      -0.291113     -0.885539      5.269125
  N      -1.869417     -2.136624      6.378475
  C      -1.477688     -3.396175      5.753039
  C      -2.073034     -4.712615      6.373218
  C      -2.678681     -4.489160      7.776934
  C      -1.594218     -4.269993      8.834025
  C      -0.749547     -5.548847      9.038135
  C      -0.860578     -6.503187      7.837797
  C      -0.891897     -5.746001      6.507518
  H      -0.953972      3.478557      3.296203
  H      -0.484724      3.160401      1.614203
  H      -1.070247      1.832619      2.636596
  H      -2.853956      2.641545      1.002447
  H      -2.758831      4.252814      1.713361
  H      -4.705906      3.056866      2.585558
  H      -3.533365      3.328669      3.918328
  H      -3.515210     -0.883904      3.627907
  H      -5.006806     -1.393067      1.131689
  H      -5.060099     -2.550751      2.462148
  H      -3.997685     -4.241615      0.087336
  H      -4.582052     -2.648544     -0.343438
  H      -3.040047     -3.493892     -2.071782
  H      -1.744058     -3.663077     -0.900966
  H      -1.231855     -1.576889     -1.847570
  H      -2.919132     -1.118853     -2.073021
  H      -3.139116     -0.250106      0.078548
  H      -1.400425     -0.037328     -0.078800
  H      -1.091217     -2.342676      0.979008
  H      -1.786208     -1.148415      2.072242
  H      -9.336559     -0.180165     10.285162
  H      -9.280223     -1.435367     11.542436
  H     -10.844193     -0.822700     10.967996
  H     -10.438257     -1.826394      8.700579
  H     -10.374867     -3.074425      9.954626
  H      -7.859703     -2.914427      9.971272
  H      -7.940186     -1.699596      8.667845
  H      -8.634665     -5.278559      6.504557
  H      -6.650239     -6.266111      5.545956
  H      -5.831730     -4.707826      5.818157
  H      -7.871372     -6.669572      3.270708
  H      -8.951411     -5.571757      4.096064
  H      -9.311638     -5.695980      1.547746
  H      -7.757303     -4.889591      1.364939
  H      -9.073999     -2.965892      1.443976
  H     -10.376154     -3.749519      2.335913
  H      -9.356050     -3.373485      4.455437
  H      -8.934754     -1.911071      3.575024
  H      -6.951296     -2.731361      4.702625
  H      -6.736376     -2.891557      2.958730
  H      -2.558905      4.587360      7.012477
  H      -1.709776      4.094889      5.532948
  H      -0.892739      3.980665      7.105360
  H      -2.543482      2.211879      7.839197
  H      -3.374303      2.329135      6.278624
  H      -0.447523      1.457900      6.648378
  H      -1.326720      1.534860      5.097754
  H      -3.516239     -2.536470      5.493412
  H      -0.382964     -3.425314      5.781747
  H      -1.721271     -3.390641      4.660185
  H      -3.408836     -3.666358      7.761390
  H      -3.270401     -5.383539      8.028904
  H      -0.951486     -3.434079      8.518843
  H      -2.055769     -3.958265      9.781511
  H      -1.075420     -6.078007      9.945655
  H       0.304077     -5.275242      9.198659
  H      -1.763993     -7.123411      7.948262
  H      -0.015368     -7.207487      7.830961
  H      -0.911554     -6.452104      5.665449
  H       0.058834     -5.201768      6.411992
  N      -4.376792     -2.651056      4.954447
  H      -5.172377     -2.471269      5.580848
  H      -2.776911     -2.060848      6.807808
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.710875745532
  N      -2.938537     -3.740996      2.291245
  C      -1.893460     -4.630997      1.778843
  C      -1.829709     -5.930650      2.566741
  N      -3.168256     -6.299376      3.066725
  C      -4.159704     -6.631793      2.027674
  C      -5.538064     -6.445056      2.630114
  N      -5.614810     -5.164724      3.360608
  Mo     -3.958480     -4.266352      3.906646
  N      -3.103917     -5.234333      5.431589
  C      -3.421288     -6.655978      5.484476
  C      -3.078742     -7.321926      4.138360
  H      -4.495803     -6.791864      5.685517
  H      -2.889247     -7.157993      6.302714
  H      -3.769013     -8.149139      3.925211
  H      -2.061645     -7.737205      4.149214
  H      -6.284033     -6.487685      1.821951
  H      -5.765225     -7.280531      3.317877
  H      -4.020104     -5.937930      1.190128
  H      -4.028889     -7.661096      1.652025
  H      -0.899862     -4.154526      1.818351
  H      -2.094636     -4.849316      0.718346
  H      -1.199896     -5.800826      3.456506
  H      -1.389228     -6.741112      1.959386
  C      -1.201374      2.858518      2.473549
  C      -2.625959      3.181729      2.028623
  C      -3.692956      2.812648      3.049009
  O      -3.664503      1.395680      3.373369
  C      -4.281287      0.580188      2.468577
  O      -4.893285      0.966527      1.480833
  N      -4.128896     -0.723718      2.848302
  C      -4.433387     -1.804387      1.954572
  C      -3.246888     -2.607787      1.356038
  C      -3.725042     -3.168484     -0.032775
  C      -2.692026     -3.027257     -1.153302
  C      -2.279345     -1.560205     -1.371622
  C      -2.231784     -0.770328     -0.045481
  C      -2.014397     -1.703678      1.150152
  C      -9.844034     -0.893208     10.489174
  C      -9.871174     -2.044440      9.484142
  C      -8.472055     -2.396386      9.019780
  O      -8.564861     -3.532175      8.114163
  C      -7.554864     -3.668237      7.222843
  O      -6.561685     -2.941630      7.166888
  N      -7.800081     -4.716352      6.379443
  C      -6.755406     -5.201315      5.501938
  C      -6.950727     -4.849998      4.000221
  C      -8.093900     -5.701144      3.410129
  C      -8.605665     -5.140733      2.082461
  C      -9.311571     -3.784886      2.304149
  C      -8.819511     -3.109127      3.594092
  C      -7.324425     -3.349080      3.814963
  C      -1.827278      3.837621      6.674261
  C      -2.358369      2.414699      6.846246
  C      -1.422828      1.398539      6.224345
  O      -1.973660      0.077292      6.484749
  C      -1.272387     -0.958866      5.969094
  O      -0.289594     -0.874261      5.246442
  N      -1.830812     -2.146250      6.382637
  C      -1.447908     -3.396657      5.736787
  C      -2.040926     -4.717819      6.349557
  C      -2.664566     -4.503367      7.747332
  C      -1.594244     -4.282580      8.818800
  C      -0.739691     -5.555165      9.023417
  C      -0.836526     -6.507096      7.820141
  C      -0.857811     -5.746593      6.491636
  H      -0.930940      3.408814      3.387720
  H      -0.475297      3.130232      1.694905
  H      -1.081845      1.785014      2.681272
  H      -2.857279      2.671692      1.080905
  H      -2.726706      4.261984      1.831985
  H      -4.693876      3.073504      2.679988
  H      -3.515011      3.308964      4.012673
  H      -3.577262     -0.902138      3.681750
  H      -5.033812     -1.363490      1.151359
  H      -5.088175     -2.536530      2.467026
  H      -4.039526     -4.216535      0.081219
  H      -4.631324     -2.621638     -0.333108
  H      -3.104207     -3.449411     -2.082283
  H      -1.798303     -3.629030     -0.923610
  H      -1.295918     -1.536002     -1.864622
  H      -2.985196     -1.074189     -2.061926
  H      -3.171137     -0.215167      0.093321
  H      -1.432860     -0.015745     -0.077053
  H      -1.125092     -2.322458      0.964372
  H      -1.815997     -1.137057      2.070414
  H      -9.397022      0.011080     10.049807
  H      -9.258574     -1.156454     11.382722
  H     -10.859750     -0.637643     10.818807
  H     -10.481972     -1.772353      8.608899
  H     -10.337791     -2.932948      9.937919
  H      -7.830529     -2.687193      9.866925
  H      -7.991686     -1.559710      8.494014
  H      -8.609925     -5.294330      6.579219
  H      -6.652253     -6.294308      5.599306
  H      -5.822063     -4.742106      5.850068
  H      -7.805850     -6.757350      3.332113
  H      -8.916179     -5.678352      4.143441
  H      -9.283747     -5.859119      1.600319
  H      -7.755021     -5.010786      1.393730
  H      -9.125510     -3.125866      1.442674
  H     -10.401280     -3.928391      2.356107
  H      -9.381368     -3.483116      4.463038
  H      -9.006015     -2.026137      3.552945
  H      -6.985977     -2.762328      4.676749
  H      -6.788745     -2.968264      2.937145
  H      -2.517022      4.569051      7.116117
  H      -1.703074      4.093630      5.611470
  H      -0.849361      3.961433      7.162608
  H      -2.482345      2.184197      7.915957
  H      -3.350890      2.318985      6.377910
  H      -0.413848      1.449503      6.661489
  H      -1.336063      1.537083      5.137445
  H      -3.505025     -2.560851      5.503299
  H      -0.353144     -3.428050      5.757032
  H      -1.696641     -3.370419      4.648755
  H      -3.401146     -3.686037      7.726341
  H      -3.252589     -5.403144      7.988213
  H      -0.955414     -3.439001      8.517140
  H      -2.069898     -3.982061      9.762994
  H      -1.064432     -6.089551      9.928283
  H       0.310863     -5.272834      9.189093
  H      -1.738659     -7.130883      7.921147
  H       0.011175     -7.208490      7.819522
  H      -0.869075     -6.448894      5.646029
  H       0.091928     -5.198888      6.406468
  N      -4.375664     -2.681269      4.971617
  H      -5.153708     -2.584532      5.637074
  H      -2.734087     -2.083756      6.847763
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.713331659824
  N      -2.953010     -3.741945      2.270628
  C      -1.911288     -4.627975      1.740009
  C      -1.819734     -5.923399      2.532746
  N      -3.147499     -6.315379      3.042733
  C      -4.148240     -6.656855      2.018326
  C      -5.522421     -6.495030      2.639522
  N      -5.604854     -5.221324      3.379253
  Mo     -3.951704     -4.294267      3.891668
  N      -3.065092     -5.248636      5.402852
  C      -3.378348     -6.670363      5.463180
  C      -3.035657     -7.333260      4.115860
  H      -4.451585     -6.811708      5.668991
  H      -2.839328     -7.169149      6.278810
  H      -3.715091     -8.171544      3.910512
  H      -2.012202     -7.732930      4.121705
  H      -6.276163     -6.542224      1.839467
  H      -5.726974     -7.338758      3.324231
  H      -4.031353     -5.955627      1.183242
  H      -4.007665     -7.681633      1.633071
  H      -0.921380     -4.142879      1.755578
  H      -2.133745     -4.854499      0.685554
  H      -1.187662     -5.777424      3.418585
  H      -1.366335     -6.726410      1.924701
  C      -1.220316      2.816296      2.548018
  C      -2.641073      3.171259      2.115765
  C      -3.711040      2.790025      3.129140
  O      -3.695353      1.368211      3.433581
  C      -4.292609      0.569035      2.503245
  O      -4.878370      0.973708      1.506780
  N      -4.154056     -0.741524      2.863087
  C      -4.462677     -1.808786      1.955568
  C      -3.276013     -2.605223      1.343053
  C      -3.758583     -3.158140     -0.045878
  C      -2.730640     -3.003539     -1.169355
  C      -2.325151     -1.533718     -1.380020
  C      -2.269121     -0.752749     -0.048807
  C      -2.048643     -1.693437      1.140261
  C      -9.857282     -0.739226     10.346320
  C      -9.875019     -1.936639      9.396510
  C      -8.474553     -2.286151      8.934416
  O      -8.558851     -3.460571      8.077535
  C      -7.545335     -3.637869      7.204081
  O      -6.549458     -2.913921      7.130919
  N      -7.783876     -4.721026      6.406564
  C      -6.751744     -5.230473      5.526274
  C      -6.938781     -4.892361      4.018107
  C      -8.094681     -5.742371      3.450714
  C      -8.621963     -5.200712      2.121673
  C      -9.313823     -3.835951      2.330202
  C      -8.793908     -3.141275      3.599017
  C      -7.297228     -3.391127      3.801645
  C      -1.800595      3.828687      6.751250
  C      -2.332523      2.405690      6.920348
  C      -1.419222      1.395640      6.256919
  O      -1.959726      0.069820      6.517658
  C      -1.272419     -0.955368      5.958760
  O      -0.313971     -0.853722      5.206098
  N      -1.809976     -2.150721      6.374453
  C      -1.428407     -3.394518      5.714431
  C      -2.015026     -4.718805      6.326032
  C      -2.657686     -4.510931      7.718036
  C      -1.603361     -4.280655      8.804035
  C      -0.733692     -5.542261      9.014162
  C      -0.812426     -6.496677      7.812079
  C      -0.826052     -5.737543      6.482532
  H      -0.940623      3.334654      3.477859
  H      -0.492841      3.102299      1.775956
  H      -1.114018      1.735217      2.721482
  H      -2.881272      2.690999      1.155242
  H      -2.727384      4.257763      1.950081
  H      -4.710013      3.065133      2.764735
  H      -3.530902      3.268369      4.101209
  H      -3.657416     -0.944962      3.725854
  H      -5.061850     -1.357593      1.156925
  H      -5.116529     -2.546158      2.457326
  H      -4.065700     -4.208984      0.062244
  H      -4.669529     -2.614605     -0.338731
  H      -3.144313     -3.420907     -2.099683
  H      -1.834085     -3.602732     -0.944413
  H      -1.346775     -1.502264     -1.882324
  H      -3.039284     -1.045236     -2.059943
  H      -3.204832     -0.193986      0.097305
  H      -1.467080     -0.001063     -0.077211
  H      -1.155216     -2.304856      0.951230
  H      -1.854965     -1.130660      2.063938
  H      -9.430448      0.150674      9.860352
  H      -9.258743     -0.950564     11.244821
  H     -10.874025     -0.486002     10.674221
  H     -10.498513     -1.715683      8.515993
  H     -10.321694     -2.810480      9.896161
  H      -7.820730     -2.532515      9.785951
  H      -8.012324     -1.465610      8.368687
  H      -8.596561     -5.287426      6.625429
  H      -6.675281     -6.323274      5.636808
  H      -5.809533     -4.787312      5.869593
  H      -7.816273     -6.802027      3.386779
  H      -8.906817     -5.701090      4.194691
  H      -9.312378     -5.922658      1.662986
  H      -7.781497     -5.088192      1.417813
  H      -9.135639     -3.194620      1.453879
  H     -10.403519     -3.969137      2.402707
  H      -9.344431     -3.494137      4.484004
  H      -8.971161     -2.057487      3.541154
  H      -6.927089     -2.781626      4.633321
  H      -6.778967     -3.050380      2.896848
  H      -2.474182      4.556187      7.223300
  H      -1.706466      4.099312      5.688969
  H      -0.808331      3.941851      7.212128
  H      -2.425077      2.161104      7.989999
  H      -3.339118      2.319130      6.480930
  H      -0.396475      1.441508      6.661753
  H      -1.366909      1.546846      5.169954
  H      -3.506915     -2.586148      5.500782
  H      -0.332985     -3.425627      5.730051
  H      -1.680309     -3.354696      4.630192
  H      -3.404679     -3.703157      7.688816
  H      -3.237242     -5.418047      7.950842
  H      -0.972119     -3.427882      8.513592
  H      -2.095511     -3.990731      9.743055
  H      -1.054725     -6.079412      9.918557
  H       0.312295     -5.245655      9.183049
  H      -1.710653     -7.127104      7.905603
  H       0.040775     -7.191206      7.820793
  H      -0.826256     -6.439190      5.636195
  H       0.120352     -5.182997      6.406164
  N      -4.379509     -2.720016      4.984031
  H      -5.143071     -2.703306      5.679446
  H      -2.689449     -2.099619      6.870024
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.715269276011
  N      -2.968494     -3.735846      2.256648
  C      -1.937255     -4.620842      1.703614
  C      -1.817223     -5.909859      2.499688
  N      -3.132587     -6.322494      3.020431
  C      -4.142706     -6.672654      2.009475
  C      -5.509002     -6.530694      2.651839
  N      -5.589999     -5.265760      3.402762
  Mo     -3.942581     -4.313714      3.880902
  N      -3.022701     -5.255932      5.374981
  C      -3.333461     -6.677515      5.440685
  C      -2.995894     -7.337111      4.091642
  H      -4.404155     -6.824116      5.654174
  H      -2.785796     -7.175459      6.250908
  H      -3.664145     -8.186049      3.893605
  H      -1.966073     -7.720449      4.088896
  H      -6.273247     -6.577614      1.862113
  H      -5.695283     -7.382876      3.331371
  H      -4.047548     -5.967524      1.174342
  H      -3.995599     -7.694276      1.617731
  H      -0.949566     -4.131899      1.689133
  H      -2.187311     -4.855810      0.656684
  H      -1.181593     -5.749331      3.380411
  H      -1.353121     -6.705516      1.889596
  C      -1.239044      2.786308      2.592039
  C      -2.661079      3.164328      2.183700
  C      -3.725093      2.778172      3.201838
  O      -3.722128      1.353016      3.493292
  C      -4.300805      0.566708      2.541336
  O      -4.848774      0.985018      1.528245
  N      -4.177840     -0.748705      2.886430
  C      -4.488573     -1.802334      1.965245
  C      -3.303974     -2.594023      1.339820
  C      -3.795334     -3.141861     -0.046305
  C      -2.775225     -2.980452     -1.176117
  C      -2.378260     -1.508535     -1.385348
  C      -2.308523     -0.732150     -0.051680
  C      -2.081683     -1.675897      1.134002
  C      -9.911407     -0.592840     10.174205
  C      -9.903167     -1.842485      9.293961
  C      -8.499415     -2.170549      8.826828
  O      -8.562304     -3.387849      8.029691
  C      -7.538940     -3.603558      7.179931
  O      -6.545023     -2.878325      7.083855
  N      -7.763472     -4.722345      6.432941
  C      -6.741795     -5.251611      5.554529
  C      -6.924477     -4.933595      4.039774
  C      -8.078628     -5.801107      3.491042
  C      -8.636879     -5.277513      2.167788
  C      -9.339197     -3.917967      2.377689
  C      -8.796075     -3.201724      3.624447
  C      -7.293331     -3.440492      3.793173
  C      -1.733087      3.818399      6.840982
  C      -2.275208      2.397533      6.994739
  C      -1.379441      1.391620      6.302227
  O      -1.922180      0.064774      6.554144
  C      -1.255169     -0.952964      5.956964
  O      -0.320223     -0.841874      5.177451
  N      -1.779461     -2.153539      6.373651
  C      -1.401150     -3.390859      5.700322
  C      -1.984361     -4.719043      6.307049
  C      -2.641607     -4.521326      7.695350
  C      -1.601243     -4.293670      8.796315
  C      -0.720695     -5.548756      9.002911
  C      -0.785233     -6.497780      7.796274
  C      -0.790588     -5.730651      6.471388
  H      -0.942738      3.284364      3.527686
  H      -0.517952      3.079386      1.816356
  H      -1.141415      1.701344      2.743857
  H      -2.917297      2.705643      1.217094
  H      -2.737350      4.254883      2.039992
  H      -4.725047      3.066324      2.850056
  H      -3.533073      3.243810      4.178107
  H      -3.742819     -0.974129      3.776398
  H      -5.085614     -1.340882      1.170628
  H      -5.144457     -2.543497      2.457172
  H      -4.098803     -4.194376      0.060671
  H      -4.710052     -2.599917     -0.330808
  H      -3.192842     -3.396967     -2.105151
  H      -1.874957     -3.575774     -0.956378
  H      -1.406721     -1.471239     -1.900558
  H      -3.103203     -1.020319     -2.054142
  H      -3.240021     -0.168730      0.103815
  H      -1.503355      0.016087     -0.083279
  H      -1.184824     -2.280947      0.940716
  H      -1.888977     -1.114187      2.058410
  H      -9.525379      0.282296      9.630466
  H      -9.289961     -0.731474     11.071454
  H     -10.930807     -0.357013     10.507141
  H     -10.547883     -1.693249      8.413624
  H     -10.311040     -2.701044      9.850227
  H      -7.824757     -2.353781      9.677925
  H      -8.072773     -1.365519      8.212839
  H      -8.580100     -5.277534      6.666206
  H      -6.687668     -6.344042      5.679481
  H      -5.790299     -4.822418      5.895615
  H      -7.787277     -6.857775      3.431822
  H      -8.879571     -5.764935      4.247616
  H      -9.328372     -6.011274      1.729788
  H      -7.812525     -5.161993      1.445623
  H      -9.189439     -3.285511      1.489574
  H     -10.425175     -4.061968      2.478895
  H      -9.324152     -3.544191      4.527199
  H      -8.981249     -2.119948      3.554541
  H      -6.894173     -2.804399      4.590383
  H      -6.807093     -3.133501      2.858168
  H      -2.392853      4.543835      7.335490
  H      -1.652718      4.106637      5.782165
  H      -0.732683      3.914795      7.288177
  H      -2.354886      2.136676      8.061725
  H      -3.288867      2.326286      6.568562
  H      -0.349672      1.426452      6.690355
  H      -1.343992      1.556440      5.216971
  H      -3.494539     -2.606708      5.504058
  H      -0.305355     -3.423698      5.711928
  H      -1.659438     -3.337902      4.618809
  H      -3.394247     -3.719184      7.663824
  H      -3.218021     -5.433368      7.916168
  H      -0.974453     -3.431885      8.523537
  H      -2.107525     -4.019501      9.732652
  H      -1.038763     -6.093504      9.903880
  H       0.321942     -5.242784      9.176312
  H      -1.681104     -7.133021      7.879405
  H       0.071434     -7.188098      7.808851
  H      -0.778210     -6.425678      5.619425
  H       0.152658     -5.169259      6.408325
  N      -4.374436     -2.750683      4.993378
  H      -5.133403     -2.751411      5.697993
  H      -2.643599     -2.113002      6.896964
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.716905221804
  N      -2.976590     -3.736606      2.241018
  C      -1.956740     -4.626947      1.675227
  C      -1.819081     -5.907830      2.478608
  N      -3.127456     -6.334095      3.004226
  C      -4.142467     -6.691700      2.000609
  C      -5.504236     -6.561823      2.655016
  N      -5.581203     -5.304447      3.415918
  Mo     -3.937430     -4.333354      3.865384
  N      -2.994850     -5.262213      5.350386
  C      -3.309528     -6.683121      5.423963
  C      -2.975164     -7.344767      4.075995
  H      -4.379355     -6.829903      5.640918
  H      -2.758634     -7.180913      6.231751
  H      -3.635427     -8.201245      3.884053
  H      -1.941233     -7.716948      4.069600
  H      -6.273783     -6.605656      1.870296
  H      -5.682002     -7.421175      3.327936
  H      -4.060712     -5.985930      1.164293
  H      -3.990576     -7.711735      1.606358
  H      -0.969103     -4.139341      1.635954
  H      -2.226941     -4.872366      0.635213
  H      -1.184009     -5.732519      3.356913
  H      -1.344528     -6.699417      1.870800
  C      -1.269033      2.794984      2.642517
  C      -2.696602      3.181261      2.261923
  C      -3.750772      2.765429      3.278856
  O      -3.741450      1.334540      3.546951
  C      -4.293006      0.560382      2.570327
  O      -4.828779      0.993101      1.555768
  N      -4.185575     -0.759573      2.900647
  C      -4.498723     -1.798463      1.964391
  C      -3.314976     -2.589457      1.333569
  C      -3.807552     -3.127317     -0.055071
  C      -2.783460     -2.966314     -1.181779
  C      -2.383974     -1.494670     -1.386088
  C      -2.308472     -0.723200     -0.049484
  C      -2.091932     -1.670502      1.135301
  C      -9.898361     -0.517310     10.124215
  C      -9.896658     -1.772190      9.251195
  C      -8.496322     -2.104180      8.777295
  O      -8.569291     -3.324535      7.985917
  C      -7.530783     -3.572890      7.165266
  O      -6.510703     -2.880755      7.099284
  N      -7.753947     -4.702639      6.438239
  C      -6.743798     -5.255811      5.564817
  C      -6.916951     -4.961105      4.042650
  C      -8.072979     -5.840548      3.510032
  C      -8.647563     -5.337042      2.186811
  C      -9.352023     -3.976909      2.387977
  C      -8.791735     -3.238175      3.614317
  C      -7.286223     -3.476187      3.759766
  C      -1.706520      3.815807      6.838507
  C      -2.230826      2.392212      7.025100
  C      -1.357044      1.388527      6.302285
  O      -1.885450      0.060182      6.575849
  C      -1.239470     -0.955546      5.951226
  O      -0.332942     -0.841913      5.139827
  N      -1.758493     -2.156955      6.371296
  C      -1.383372     -3.392260      5.691725
  C      -1.972039     -4.719402      6.295465
  C      -2.649155     -4.521859      7.674966
  C      -1.627837     -4.291476      8.793476
  C      -0.739791     -5.539967      9.009787
  C      -0.788291     -6.493117      7.806189
  C      -0.778061     -5.727795      6.480409
  H      -0.963792      3.264825      3.589666
  H      -0.558183      3.115299      1.868100
  H      -1.165649      1.706115      2.758075
  H      -2.961619      2.752046      1.284909
  H      -2.776563      4.275774      2.153178
  H      -4.755011      3.055164      2.940292
  H      -3.555372      3.213060      4.262999
  H      -3.822827     -1.010413      3.816705
  H      -5.086188     -1.324851      1.169427
  H      -5.162970     -2.539692      2.443863
  H      -4.116749     -4.179020      0.047025
  H      -4.718874     -2.579336     -0.339160
  H      -3.198950     -3.379543     -2.113222
  H      -1.885372     -3.563161     -0.958569
  H      -1.414231     -1.457465     -1.904752
  H      -3.110360     -1.002681     -2.050576
  H      -3.233664     -0.150149      0.107490
  H      -1.495641      0.017011     -0.075999
  H      -1.192813     -2.274255      0.947501
  H      -1.906147     -1.110005      2.061761
  H      -9.516451      0.354580      9.572502
  H      -9.270228     -0.651207     11.017451
  H     -10.915385     -0.280010     10.463291
  H     -10.546402     -1.627879      8.373779
  H     -10.301335     -2.627399      9.814826
  H      -7.816103     -2.283495      9.624600
  H      -8.072791     -1.303092      8.155508
  H      -8.588102     -5.235039      6.662974
  H      -6.718522     -6.347540      5.705914
  H      -5.782201     -4.846336      5.905736
  H      -7.776924     -6.896505      3.463232
  H      -8.868495     -5.797777      4.272139
  H      -9.342308     -6.078776      1.767950
  H      -7.833399     -5.228356      1.452039
  H      -9.218987     -3.357876      1.487894
  H     -10.435544     -4.123456      2.509291
  H      -9.306556     -3.562501      4.531011
  H      -8.977182     -2.157800      3.526567
  H      -6.861363     -2.816000      4.523243
  H      -6.823185     -3.208289      2.799827
  H      -2.348948      4.539872      7.357284
  H      -1.675656      4.097791      5.775320
  H      -0.687843      3.921499      7.240049
  H      -2.262828      2.138532      8.096379
  H      -3.261428      2.309615      6.644198
  H      -0.314290      1.427830      6.653929
  H      -1.359807      1.550968      5.216302
  H      -3.485582     -2.622389      5.497736
  H      -0.287623     -3.432184      5.704994
  H      -1.644069     -3.330813      4.611458
  H      -3.405038     -3.723410      7.632822
  H      -3.225212     -5.436209      7.887077
  H      -1.003182     -3.423450      8.535833
  H      -2.152522     -4.026188      9.722164
  H      -1.058761     -6.084112      9.910792
  H       0.299430     -5.225363      9.188279
  H      -1.683507     -7.130284      7.880622
  H       0.070050     -7.180995      7.831311
  H      -0.750990     -6.422159      5.627981
  H       0.163943     -5.163164      6.430754
  N      -4.368662     -2.774903      4.989367
  H      -5.137385     -2.748540      5.684720
  H      -2.605042     -2.119036      6.915927
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.718242379004
  N      -2.987485     -3.735180      2.231763
  C      -1.978788     -4.624874      1.644567
  C      -1.816367     -5.901215      2.447523
  N      -3.115293     -6.345392      2.984635
  C      -4.138387     -6.711205      1.990361
  C      -5.492794     -6.598388      2.663277
  N      -5.566237     -5.350652      3.439732
  Mo     -3.926612     -4.358501      3.857543
  N      -2.950967     -5.279173      5.325840
  C      -3.263412     -6.702018      5.402396
  C      -2.937999     -7.358752      4.050861
  H      -4.331111     -6.853044      5.628208
  H      -2.703086     -7.200653      6.202961
  H      -3.588967     -8.223142      3.863500
  H      -1.899284     -7.716859      4.032096
  H      -6.271251     -6.639106      1.887232
  H      -5.658130     -7.467251      3.327244
  H      -4.074842     -6.002896      1.154558
  H      -3.979298     -7.728173      1.591367
  H      -0.993407     -4.135256      1.579256
  H      -2.270794     -4.875940      0.611602
  H      -1.176353     -5.715332      3.320121
  H      -1.335774     -6.685834      1.835210
  C      -1.334474      2.820958      2.654124
  C      -2.778598      3.199633      2.332644
  C      -3.796607      2.750454      3.372345
  O      -3.769036      1.314825      3.618203
  C      -4.313170      0.550829      2.629842
  O      -4.833952      0.995692      1.611898
  N      -4.195890     -0.773738      2.935671
  C      -4.517211     -1.794464      1.983172
  C      -3.338546     -2.582488      1.337173
  C      -3.845689     -3.111420     -0.049312
  C      -2.829472     -2.950370     -1.183450
  C      -2.432009     -1.478279     -1.386998
  C      -2.337559     -0.712110     -0.048419
  C      -2.117248     -1.662437      1.133333
  C      -9.893794     -0.340144      9.922565
  C      -9.887668     -1.641365      9.120088
  C      -8.491068     -1.978593      8.639388
  O      -8.561090     -3.240994      7.917173
  C      -7.506442     -3.540353      7.132484
  O      -6.493191     -2.842979      7.025101
  N      -7.726069     -4.699195      6.453984
  C      -6.728305     -5.277867      5.587262
  C      -6.902525     -5.005173      4.059899
  C      -8.059681     -5.897783      3.544793
  C      -8.659414     -5.406673      2.228451
  C      -9.370729     -4.050408      2.433569
  C      -8.789088     -3.293920      3.639580
  C      -7.280237     -3.529023      3.750798
  C      -1.658505      3.792201      6.944771
  C      -2.180480      2.365304      7.112009
  C      -1.316695      1.373894      6.360790
  O      -1.842776      0.042718      6.621204
  C      -1.222764     -0.964342      5.957377
  O      -0.334468     -0.840981      5.127256
  N      -1.730940     -2.169999      6.375780
  C      -1.356290     -3.400009      5.685727
  C      -1.943515     -4.731144      6.283411
  C      -2.634057     -4.542484      7.656904
  C      -1.628447     -4.312419      8.789460
  C      -0.729035     -5.552941      9.006250
  C      -0.764128     -6.504606      7.801217
  C      -0.746019     -5.734449      6.478557
  H      -1.000207      3.274806      3.599017
  H      -0.655743      3.165739      1.861639
  H      -1.215159      1.731211      2.742904
  H      -3.071095      2.792663      1.354532
  H      -2.873456      4.295849      2.255590
  H      -4.813550      3.036455      3.069797
  H      -3.576832      3.181786      4.358716
  H      -3.886316     -1.051044      3.865183
  H      -5.099978     -1.306715      1.193095
  H      -5.186621     -2.537768      2.451791
  H      -4.160435     -4.161928      0.050628
  H      -4.755948     -2.556646     -0.323495
  H      -3.251563     -3.361442     -2.112894
  H      -1.930078     -3.547401     -0.967100
  H      -1.469870     -1.439271     -1.919608
  H      -3.167781     -0.983866     -2.039275
  H      -3.255934     -0.131597      0.120474
  H      -1.518752      0.021260     -0.079557
  H      -1.218281     -2.265500      0.941233
  H      -1.928150     -1.103662      2.060050
  H      -9.536088      0.505414      9.316460
  H      -9.247285     -0.415484     10.809470
  H     -10.908129     -0.099897     10.267490
  H     -10.555005     -1.555875      8.248190
  H     -10.268406     -2.470246      9.737154
  H      -7.792580     -2.099362      9.482111
  H      -8.091386     -1.206800      7.966200
  H      -8.579795     -5.203562      6.670068
  H      -6.725264     -6.368201      5.744405
  H      -5.758083     -4.886447      5.924828
  H      -7.754514     -6.951097      3.500985
  H      -8.846294     -5.857312      4.316371
  H      -9.356764     -6.155542      1.827124
  H      -7.860451     -5.297335      1.477238
  H      -9.263730     -3.439079      1.524917
  H     -10.449838     -4.205300      2.581176
  H      -9.284682     -3.605740      4.570574
  H      -8.978496     -2.215312      3.540129
  H      -6.832233     -2.849069      4.483284
  H      -6.843685     -3.288918      2.770405
  H      -2.292120      4.506815      7.486944
  H      -1.644310      4.094225      5.886845
  H      -0.633498      3.889595      7.332154
  H      -2.199499      2.092636      8.179001
  H      -3.215959      2.289493      6.743245
  H      -0.269344      1.407655      6.699370
  H      -1.333372      1.553021      5.277790
  H      -3.469236     -2.650946      5.502306
  H      -0.260681     -3.443050      5.693769
  H      -1.623809     -3.328326      4.607584
  H      -3.394354     -3.748229      7.611844
  H      -3.207379     -5.461166      7.857994
  H      -1.009975     -3.434982      8.549327
  H      -2.168670     -4.062388      9.713412
  H      -1.043839     -6.101279      9.906172
  H       0.306762     -5.228399      9.187096
  H      -1.656299     -7.146990      7.867763
  H       0.097829     -7.187702      7.831625
  H      -0.703947     -6.423430      5.622119
  H       0.192533     -5.163077      6.442146
  N      -4.354998     -2.812853      4.998406
  H      -5.131774     -2.755505      5.681983
  H      -2.561464     -2.138213      6.947809
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.719195768544
  N      -2.996102     -3.743429      2.216074
  C      -2.000422     -4.636649      1.611498
  C      -1.817951     -5.906989      2.418191
  N      -3.109489     -6.361368      2.969681
  C      -4.138721     -6.738705      1.984589
  C      -5.487644     -6.636071      2.670365
  N      -5.559190     -5.393268      3.455738
  Mo     -3.922047     -4.383136      3.842727
  N      -2.920540     -5.292960      5.302764
  C      -3.229438     -6.717545      5.386824
  C      -2.911727     -7.374283      4.034662
  H      -4.295553     -6.870824      5.620892
  H      -2.660634     -7.212547      6.183642
  H      -3.556130     -8.244766      3.853192
  H      -1.869704     -7.721735      4.005497
  H      -6.272329     -6.676488      1.900652
  H      -5.644802     -7.509569      3.330173
  H      -4.088861     -6.032062      1.146490
  H      -3.972607     -7.754946      1.587043
  H      -1.016965     -4.147228      1.520161
  H      -2.313577     -4.894919      0.586665
  H      -1.172188     -5.711041      3.284368
  H      -1.336873     -6.690082      1.804530
  C      -1.354125      2.796780      2.777815
  C      -2.788418      3.195292      2.436380
  C      -3.831863      2.729656      3.442846
  O      -3.811718      1.291149      3.673996
  C      -4.329756      0.536992      2.664054
  O      -4.806008      0.992431      1.628871
  N      -4.204522     -0.790934      2.950528
  C      -4.528416     -1.796816      1.983348
  C      -3.348841     -2.580645      1.334345
  C      -3.850366     -3.090017     -0.061391
  C      -2.831413     -2.904971     -1.189650
  C      -2.445499     -1.426497     -1.368306
  C      -2.347790     -0.685137     -0.016180
  C      -2.128558     -1.656009      1.148702
  C      -9.827225     -0.238598      9.868012
  C      -9.848156     -1.548011      9.079239
  C      -8.466653     -1.896352      8.564223
  O      -8.562808     -3.163732      7.853662
  C      -7.499223     -3.497259      7.091520
  O      -6.467681     -2.824963      6.998601
  N      -7.719187     -4.675474      6.447930
  C      -6.726685     -5.285543      5.596156
  C      -6.897212     -5.041675      4.062053
  C      -8.054092     -5.946485      3.564686
  C      -8.674311     -5.470465      2.251728
  C      -9.389241     -4.115069      2.451236
  C      -8.786112     -3.335109      3.632176
  C      -7.276302     -3.573891      3.718391
  C      -1.678265      3.791481      6.911063
  C      -2.161209      2.356022      7.117151
  C      -1.315562      1.372949      6.334805
  O      -1.813414      0.038074      6.623966
  C      -1.216575     -0.966951      5.936647
  O      -0.356519     -0.839817      5.076959
  N      -1.714269     -2.173060      6.362108
  C      -1.341518     -3.403665      5.673250
  C      -1.933073     -4.733186      6.272824
  C      -2.643663     -4.539823      7.634382
  C      -1.659878     -4.307746      8.785600
  C      -0.755376     -5.542368      9.016259
  C      -0.772693     -6.499172      7.814986
  C      -0.735535     -5.732255      6.491213
  H      -1.035297      3.222803      3.740958
  H      -0.657172      3.157390      2.008558
  H      -1.244706      1.704128      2.840126
  H      -3.062758      2.816281      1.442225
  H      -2.873532      4.294065      2.387750
  H      -4.841279      3.020500      3.119654
  H      -3.637989      3.147698      4.440146
  H      -3.951025     -1.089863      3.891622
  H      -5.101062     -1.297178      1.193436
  H      -5.205127     -2.541503      2.437644
  H      -4.161979     -4.143087      0.020173
  H      -4.761684     -2.533635     -0.328933
  H      -3.246809     -3.304858     -2.127001
  H      -1.927951     -3.498062     -0.979752
  H      -1.487419     -1.370402     -1.906702
  H      -3.189439     -0.925884     -2.006522
  H      -3.265006     -0.106155      0.165788
  H      -1.527386      0.046927     -0.034043
  H      -1.228167     -2.254708      0.949887
  H      -1.944105     -1.113559      2.086083
  H      -9.482291      0.598962      9.243670
  H      -9.157474     -0.308008     10.738063
  H     -10.830880      0.010001     10.237379
  H     -10.539043     -1.468651      8.225226
  H     -10.214920     -2.369061      9.715011
  H      -7.745930     -2.012492      9.388682
  H      -8.081569     -1.131626      7.874387
  H      -8.592133     -5.152726      6.648416
  H      -6.741943     -6.372661      5.775168
  H      -5.749879     -4.908811      5.929777
  H      -7.740762     -6.997689      3.526147
  H      -8.833463     -5.906208      4.343698
  H      -9.375155     -6.226018      1.869307
  H      -7.888604     -5.367308      1.485964
  H      -9.305485     -3.517661      1.531033
  H     -10.463990     -4.274490      2.624299
  H      -9.267119     -3.625628      4.577198
  H      -8.974417     -2.258355      3.512869
  H      -6.809511     -2.873182      4.419402
  H      -6.857718     -3.364819      2.723112
  H      -2.297531      4.498960      7.478576
  H      -1.724923      4.082554      5.851058
  H      -0.636843      3.913448      7.244035
  H      -2.122953      2.094305      8.186424
  H      -3.211797      2.254992      6.801071
  H      -0.255725      1.423421      6.629972
  H      -1.379200      1.546414      5.252225
  H      -3.461526     -2.673199      5.489318
  H      -0.246179     -3.452179      5.677539
  H      -1.610873     -3.328810      4.596779
  H      -3.402238     -3.744273      7.575535
  H      -3.221825     -5.457283      7.827405
  H      -1.043450     -3.424679      8.561916
  H      -2.220205     -4.065501      9.699668
  H      -1.074310     -6.088311      9.916176
  H       0.277053     -5.211205      9.204585
  H      -1.664428     -7.143383      7.871446
  H       0.090102     -7.180442      7.859938
  H      -0.673735     -6.421017      5.635648
  H       0.200713     -5.155966      6.471460
  N      -4.347715     -2.846755      4.990529
  H      -5.127716     -2.782361      5.668939
  H      -2.528666     -2.142517      6.963187
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.719824517548
  N      -2.983309     -3.750824      2.208597
  C      -1.999969     -4.650579      1.593124
  C      -1.810324     -5.917967      2.402891
  N      -3.101171     -6.372437      2.961946
  C      -4.133493     -6.752081      1.980095
  C      -5.480037     -6.652226      2.671901
  N      -5.547019     -5.415842      3.469873
  Mo     -3.907423     -4.399166      3.834885
  N      -2.891474     -5.310201      5.289351
  C      -3.206253     -6.734358      5.377209
  C      -2.896874     -7.389948      4.024025
  H      -4.272841     -6.881720      5.615786
  H      -2.635014     -7.230365      6.171445
  H      -3.543062     -8.259375      3.843570
  H      -1.855192     -7.737176      3.986736
  H      -6.267560     -6.685105      1.904794
  H      -5.637970     -7.530152      3.325309
  H      -4.088416     -6.044684      1.142516
  H      -3.964423     -7.767506      1.582346
  H      -1.016147     -4.165149      1.484520
  H      -2.327211     -4.911470      0.573585
  H      -1.161983     -5.718518      3.266381
  H      -1.333373     -6.703491      1.789759
  C      -1.476663      2.930404      2.653508
  C      -2.951407      3.267192      2.444091
  C      -3.889445      2.724261      3.514392
  O      -3.787162      1.283132      3.703492
  C      -4.310499      0.531087      2.695021
  O      -4.847578      0.991403      1.692558
  N      -4.143876     -0.797707      2.954292
  C      -4.502865     -1.789369      1.983545
  C      -3.339933     -2.589681      1.326355
  C      -3.861577     -3.102176     -0.060850
  C      -2.847289     -2.940736     -1.196392
  C      -2.449409     -1.467571     -1.392490
  C      -2.328710     -0.715204     -0.048176
  C      -2.113289     -1.676506      1.125176
  C      -9.783576     -0.185181      9.870547
  C      -9.830320     -1.483118      9.064336
  C      -8.460970     -1.837709      8.521575
  O      -8.582016     -3.091636      7.790664
  C      -7.502201     -3.449102      7.058989
  O      -6.448197     -2.807996      7.016109
  N      -7.721431     -4.635140      6.429279
  C      -6.728108     -5.274119      5.595445
  C      -6.887348     -5.053598      4.055326
  C      -8.045754     -5.961537      3.567062
  C      -8.667306     -5.498886      2.249039
  C      -9.375588     -4.137517      2.428961
  C      -8.761009     -3.336963      3.591185
  C      -7.253622     -3.590446      3.679161
  C      -1.628657      3.765196      7.013875
  C      -2.113866      2.326764      7.191103
  C      -1.271804      1.354473      6.390445
  O      -1.770257      0.018039      6.663173
  C      -1.194607     -0.980569      5.948706
  O      -0.348574     -0.846284      5.075014
  N      -1.690356     -2.186729      6.370109
  C      -1.321476     -3.417540      5.681548
  C      -1.926716     -4.744427      6.276634
  C      -2.661740     -4.545152      7.623386
  C      -1.703507     -4.316595      8.796671
  C      -0.800102     -5.549226      9.042933
  C      -0.798392     -6.508823      7.843737
  C      -0.733813     -5.743058      6.520704
  H      -1.094266      3.351432      3.595149
  H      -0.866784      3.339447      1.836213
  H      -1.312935      1.842886      2.679247
  H      -3.287217      2.904421      1.462957
  H      -3.091058      4.361366      2.440084
  H      -4.932737      2.976039      3.277148
  H      -3.638165      3.125218      4.505852
  H      -3.899797     -1.116474      3.892651
  H      -5.063060     -1.271116      1.196967
  H      -5.195965     -2.521209      2.433391
  H      -4.190441     -4.149045      0.030121
  H      -4.764894     -2.531840     -0.326173
  H      -3.271252     -3.346884     -2.127130
  H      -1.948092     -3.540005     -0.985386
  H      -1.497739     -1.424790     -1.943098
  H      -3.196657     -0.966287     -2.026252
  H      -3.235728     -0.121362      0.137444
  H      -1.498123      0.004940     -0.079553
  H      -1.218936     -2.285461      0.931102
  H      -1.922295     -1.126521      2.057000
  H      -9.440463      0.657408      9.252120
  H      -9.100685     -0.273327     10.728547
  H     -10.778513      0.068257     10.259379
  H     -10.535069     -1.385223      8.223701
  H     -10.194011     -2.309438      9.694962
  H      -7.728224     -1.974118      9.332156
  H      -8.078627     -1.065017      7.839061
  H      -8.615317     -5.084877      6.598165
  H      -6.761428     -6.357899      5.792024
  H      -5.746392     -4.913745      5.929460
  H      -7.732946     -7.013349      3.538917
  H      -8.825983     -5.913002      4.344647
  H      -9.374273     -6.255577      1.880236
  H      -7.885246     -5.412777      1.477745
  H      -9.296447     -3.557580      1.497405
  H     -10.449544     -4.290964      2.612072
  H      -9.244108     -3.600505      4.542437
  H      -8.938247     -2.261424      3.447124
  H      -6.778113     -2.876604      4.362038
  H      -6.831358     -3.406468      2.680720
  H      -2.244397      4.462054      7.597908
  H      -1.678013      4.077813      5.960462
  H      -0.586088      3.878350      7.346135
  H      -2.077238      2.044009      8.255019
  H      -3.164555      2.234767      6.872370
  H      -0.210796      1.400538      6.682255
  H      -1.339992      1.543377      5.310894
  H      -3.445769     -2.694474      5.486091
  H      -0.226456     -3.476421      5.686115
  H      -1.586725     -3.335324      4.606455
  H      -3.414189     -3.744376      7.548950
  H      -3.249593     -5.458594      7.805283
  H      -1.085485     -3.430027      8.592888
  H      -2.286236     -4.081152      9.698482
  H      -1.129389     -6.092895      9.940331
  H       0.229324     -5.216133      9.243620
  H      -1.691937     -7.151858      7.885163
  H       0.062386     -7.191286      7.905418
  H      -0.650455     -6.429876      5.665414
  H       0.201449     -5.164375      6.523237
  N      -4.325605     -2.874167      4.991045
  H      -5.109029     -2.808815      5.664135
  H      -2.487899     -2.151773      6.996731
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.720421270335
  N      -2.991317     -3.758733      2.196394
  C      -2.023378     -4.660015      1.558236
  C      -1.816830     -5.927740      2.363612
  N      -3.098776     -6.385312      2.943063
  C      -4.142526     -6.768499      1.974555
  C      -5.480105     -6.675216      2.684020
  N      -5.539590     -5.445711      3.494865
  Mo     -3.898041     -4.419417      3.829060
  N      -2.852945     -5.330809      5.267931
  C      -3.161853     -6.756625      5.358308
  C      -2.874695     -7.406524      3.998797
  H      -4.223707     -6.907283      5.616201
  H      -2.573717     -7.251688      6.140247
  H      -3.522858     -8.275978      3.825302
  H      -1.833186     -7.751353      3.941568
  H      -6.277296     -6.701737      1.926920
  H      -5.630060     -7.558076      3.332482
  H      -4.112138     -6.059232      1.137752
  H      -3.972726     -7.782402      1.573399
  H      -1.041995     -4.175389      1.426594
  H      -2.373746     -4.919665      0.546091
  H      -1.156445     -5.728177      3.217955
  H      -1.350085     -6.713013      1.742701
  C      -1.511259      2.928986      2.797957
  C      -2.981883      3.289968      2.599725
  C      -3.928334      2.700594      3.637387
  O      -3.808305      1.256159      3.784874
  C      -4.311643      0.522956      2.752376
  O      -4.872576      0.998783      1.770719
  N      -4.125673     -0.809214      2.981492
  C      -4.505446     -1.785155      1.999937
  C      -3.354228     -2.589131      1.326583
  C      -3.893023     -3.089396     -0.058494
  C      -2.891657     -2.918936     -1.203732
  C      -2.498501     -1.443681     -1.392389
  C      -2.351467     -0.705790     -0.042559
  C      -2.124259     -1.680770      1.117179
  C      -9.795553     -0.062706      9.721931
  C      -9.832192     -1.395526      8.974387
  C      -8.470757     -1.739704      8.405805
  O      -8.581586     -3.026377      7.732394
  C      -7.483384     -3.420692      7.046423
  O      -6.442248     -2.763258      6.966605
  N      -7.700251     -4.623023      6.449259
  C      -6.713129     -5.280489      5.620991
  C      -6.878845     -5.082640      4.077858
  C      -8.035276     -6.002788      3.609589
  C      -8.661478     -5.568454      2.284156
  C      -9.372380     -4.205878      2.436484
  C      -8.756565     -3.375996      3.578415
  C      -7.249307     -3.627007      3.678469
  C      -1.611412      3.757667      6.984197
  C      -2.056948      2.312714      7.205069
  C      -1.249723      1.346251      6.362071
  O      -1.718424      0.006561      6.665664
  C      -1.167865     -0.990241      5.929002
  O      -0.355716     -0.852226      5.024111
  N      -1.655306     -2.196608      6.357580
  C      -1.295365     -3.429420      5.668615
  C      -1.905139     -4.754144      6.265656
  C      -2.656072     -4.550952      7.603474
  C      -1.713940     -4.314718      8.788644
  C      -0.801961     -5.538741      9.046893
  C      -0.786211     -6.505112      7.853380
  C      -0.709791     -5.744178      6.528303
  H      -1.129844      3.291249      3.764209
  H      -0.893670      3.379336      2.008606
  H      -1.356823      1.840356      2.761593
  H      -3.315813      2.980993      1.599941
  H      -3.112091      4.384054      2.652857
  H      -4.971468      2.946296      3.392744
  H      -3.697814      3.074090      4.644485
  H      -3.908003     -1.147056      3.919493
  H      -5.061516     -1.249539      1.222468
  H      -5.206491     -2.512833      2.442814
  H      -4.223848     -4.136031      0.027003
  H      -4.798087     -2.514908     -0.308985
  H      -3.324974     -3.318473     -2.133090
  H      -1.989260     -3.518506     -1.007583
  H      -1.558161     -1.394059     -1.961516
  H      -3.258923     -0.936856     -2.005862
  H      -3.251665     -0.108443      0.163962
  H      -1.517230      0.009819     -0.079586
  H      -1.236497     -2.293157      0.904688
  H      -1.917259     -1.142051      2.051858
  H      -9.493763      0.760341      9.057252
  H      -9.084929     -0.095793     10.561099
  H     -10.784651      0.182573     10.130495
  H     -10.564355     -1.352277      8.152798
  H     -10.155066     -2.202064      9.651230
  H      -7.710906     -1.822770      9.198365
  H      -8.128883     -0.987470      7.680140
  H      -8.609656     -5.049206      6.595297
  H      -6.752954     -6.360909      5.833819
  H      -5.726064     -4.926303      5.945414
  H      -7.718608     -7.053883      3.599809
  H      -8.814999     -5.942633      4.386892
  H      -9.368485     -6.334049      1.933830
  H      -7.882680     -5.497877      1.507997
  H      -9.299239     -3.647347      1.491468
  H     -10.445038     -4.359422      2.626783
  H      -9.242988     -3.613777      4.534485
  H      -8.932841     -2.304500      3.405820
  H      -6.778591     -2.900846      4.352736
  H      -6.819071     -3.455616      2.681040
  H      -2.201560      4.449010      7.600343
  H      -1.733848      4.058142      5.933118
  H      -0.552126      3.893712      7.248109
  H      -1.948116      2.041361      8.267030
  H      -3.123779      2.198145      6.954280
  H      -0.174931      1.405075      6.595603
  H      -1.378982      1.531426      5.287312
  H      -3.420645     -2.716219      5.482263
  H      -0.200381     -3.495344      5.665824
  H      -1.565278     -3.344864      4.596190
  H      -3.409769     -3.752315      7.517952
  H      -3.243607     -5.464897      7.782954
  H      -1.101666     -3.421984      8.594137
  H      -2.311147     -4.085211      9.682596
  H      -1.130780     -6.079122      9.946400
  H       0.224077     -5.196566      9.249789
  H      -1.677785     -7.151338      7.889768
  H       0.076496     -7.184075      7.927017
  H      -0.608362     -6.431185      5.674916
  H       0.220746     -5.157861      6.543378
  N      -4.300541     -2.905249      4.998199
  H      -5.084850     -2.821150      5.668500
  H      -2.426247     -2.159843      7.010854
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.720869572055
  N      -2.993089     -3.760597      2.183565
  C      -2.027717     -4.659303      1.537184
  C      -1.807649     -5.924651      2.341854
  N      -3.083056     -6.386231      2.932028
  C      -4.129738     -6.780039      1.971412
  C      -5.463589     -6.695744      2.688388
  N      -5.526289     -5.468036      3.503508
  Mo     -3.891144     -4.426764      3.817773
  N      -2.824699     -5.329010      5.252188
  C      -3.120293     -6.756890      5.349058
  C      -2.845873     -7.405024      3.987497
  H      -4.176682     -6.916881      5.624016
  H      -2.514836     -7.244559      6.122210
  H      -3.493352     -8.276244      3.820320
  H      -1.803806     -7.746435      3.919087
  H      -6.265045     -6.724036      1.936567
  H      -5.605364     -7.579955      3.336742
  H      -4.111290     -6.071709      1.133180
  H      -3.953199     -7.793069      1.570751
  H      -1.050111     -4.170487      1.394411
  H      -2.387661     -4.920927      0.528856
  H      -1.142394     -5.722206      3.191910
  H      -1.344066     -6.710036      1.718656
  C      -1.493438      2.838724      2.816728
  C      -2.946773      3.261858      2.613216
  C      -3.919755      2.699621      3.641007
  O      -3.830938      1.254322      3.800163
  C      -4.328526      0.523630      2.762870
  O      -4.841273      1.004385      1.757934
  N      -4.115759     -0.808928      2.975939
  C      -4.505240     -1.780310      1.990576
  C      -3.363005     -2.592296      1.312869
  C      -3.918881     -3.098015     -0.063787
  C      -2.937603     -2.920958     -1.224664
  C      -2.560417     -1.442880     -1.419174
  C      -2.383543     -0.708349     -0.070889
  C      -2.133230     -1.687442      1.081129
  C      -9.786228     -0.082486      9.750577
  C      -9.826537     -1.410020      8.993984
  C      -8.481986     -1.723471      8.370624
  O      -8.596039     -3.005388      7.689741
  C      -7.486309     -3.413065      7.029563
  O      -6.437608     -2.766379      6.972151
  N      -7.701092     -4.618217      6.439724
  C      -6.710967     -5.281120      5.620572
  C      -6.868744     -5.095571      4.075619
  C      -8.031055     -6.009288      3.610935
  C      -8.657380     -5.575436      2.285400
  C      -9.359037     -4.208392      2.433724
  C      -8.728201     -3.371424      3.562691
  C      -7.224561     -3.639075      3.668243
  C      -1.588041      3.769171      7.036852
  C      -2.031106      2.322056      7.246138
  C      -1.244472      1.365608      6.372466
  O      -1.702725      0.023131      6.677725
  C      -1.168815     -0.969544      5.923023
  O      -0.369253     -0.828676      5.007775
  N      -1.650592     -2.176832      6.355671
  C      -1.290069     -3.412283      5.672523
  C      -1.905086     -4.735831      6.268110
  C      -2.685991     -4.530009      7.589372
  C      -1.772000     -4.294112      8.797177
  C      -0.859940     -5.514039      9.074471
  C      -0.813197     -6.479298      7.881209
  C      -0.707542     -5.713653      6.561038
  H      -1.102470      3.176770      3.787996
  H      -0.852718      3.268592      2.034226
  H      -1.384070      1.745308      2.774906
  H      -3.287650      2.976197      1.608770
  H      -3.033261      4.359803      2.676601
  H      -4.954578      2.964365      3.381025
  H      -3.695968      3.076372      4.648105
  H      -3.914377     -1.150819      3.915562
  H      -5.054890     -1.234017      1.216183
  H      -5.216469     -2.500790      2.429209
  H      -4.241859     -4.146532      0.028130
  H      -4.832420     -2.531147     -0.301688
  H      -3.381725     -3.324406     -2.147366
  H      -2.027173     -3.512752     -1.042844
  H      -1.635441     -1.384456     -2.012219
  H      -3.340411     -0.940327     -2.011438
  H      -3.278343     -0.109682      0.155719
  H      -1.549502      0.005848     -0.126011
  H      -1.252186     -2.301638      0.847247
  H      -1.904561     -1.152583      2.012636
  H      -9.527726      0.751725      9.081348
  H      -9.041731     -0.107369     10.560230
  H     -10.762690      0.140116     10.200788
  H     -10.591295     -1.374714      8.202144
  H     -10.107525     -2.227819      9.676147
  H      -7.690384     -1.798453      9.132068
  H      -8.182913     -0.958020      7.639307
  H      -8.620202     -5.031202      6.562049
  H      -6.750078     -6.359882      5.841784
  H      -5.724561     -4.924855      5.945293
  H      -7.721104     -7.062392      3.602813
  H      -8.810130     -5.943449      4.388596
  H      -9.369970     -6.338022      1.939267
  H      -7.880254     -5.512234      1.506899
  H      -9.293493     -3.658757      1.482826
  H     -10.430433     -4.355325      2.636030
  H      -9.218102     -3.588540      4.522280
  H      -8.890589     -2.300150      3.375339
  H      -6.746649     -2.915000      4.340906
  H      -6.788771     -3.476877      2.671196
  H      -2.161915      4.451900      7.677703
  H      -1.734404      4.086280      5.993502
  H      -0.522511      3.899864      7.277778
  H      -1.899786      2.034955      8.301458
  H      -3.103418      2.212231      7.017654
  H      -0.164005      1.425839      6.577844
  H      -1.403785      1.560366      5.303383
  H      -3.413013     -2.717012      5.475555
  H      -0.195057     -3.480723      5.673177
  H      -1.556364     -3.330054      4.598828
  H      -3.436612     -3.730550      7.487448
  H      -3.278750     -5.442709      7.757522
  H      -1.159113     -3.397708      8.621395
  H      -2.391852     -4.070012      9.677116
  H      -1.204978     -6.056067      9.966964
  H       0.160140     -5.167247      9.299010
  H      -1.702894     -7.129196      7.895802
  H       0.050384     -7.154972      7.974478
  H      -0.572613     -6.394720      5.707016
  H       0.215146     -5.116760      6.606928
  N      -4.295475     -2.919166      4.988424
  H      -5.089958     -2.797113      5.642158
  H      -2.405972     -2.142003      7.030552
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.721319992723
  N      -2.979807     -3.767391      2.182536
  C      -2.013293     -4.665808      1.536029
  C      -1.797302     -5.933667      2.337543
  N      -3.074003     -6.390790      2.927216
  C      -4.121732     -6.780653      1.966454
  C      -5.455129     -6.697738      2.683731
  N      -5.518267     -5.472518      3.504178
  Mo     -3.881351     -4.432065      3.816226
  N      -2.810621     -5.339756      5.248469
  C      -3.105174     -6.767387      5.344612
  C      -2.839242     -7.412332      3.980534
  H      -4.159158     -6.929092      5.628961
  H      -2.492516     -7.255680      6.111525
  H      -3.491838     -8.279602      3.813485
  H      -1.799136     -7.758837      3.907575
  H      -6.256705     -6.721403      1.932461
  H      -5.597732     -7.583354      3.329875
  H      -4.104203     -6.069070      1.130920
  H      -3.946346     -7.792395      1.561899
  H      -1.035074     -4.177167      1.398614
  H      -2.370956     -4.923232      0.525899
  H      -1.131926     -5.736256      3.188747
  H      -1.337848     -6.720798      1.713551
  C      -1.526281      2.920679      2.820150
  C      -2.996588      3.295226      2.646159
  C      -3.932738      2.694150      3.687552
  O      -3.807609      1.249532      3.820398
  C      -4.299492      0.525325      2.775994
  O      -4.832488      1.010468      1.784230
  N      -4.066113     -0.807243      2.972735
  C      -4.476320     -1.773888      1.990206
  C      -3.350035     -2.599527      1.308091
  C      -3.926010     -3.107332     -0.059646
  C      -2.962810     -2.927959     -1.235042
  C      -2.588699     -1.449548     -1.432608
  C      -2.382925     -0.718476     -0.085713
  C      -2.118670     -1.701681      1.059459
  C      -9.763537     -0.067686      9.744941
  C      -9.803893     -1.406246      9.008070
  C      -8.486517     -1.687034      8.315213
  O      -8.600870     -2.976613      7.649223
  C      -7.496981     -3.386431      6.980591
  O      -6.448429     -2.740451      6.912133
  N      -7.705832     -4.607681      6.423044
  C      -6.711141     -5.277054      5.616613
  C      -6.864021     -5.101362      4.071247
  C      -8.020561     -6.020363      3.605675
  C      -8.658072     -5.582028      2.286444
  C      -9.372274     -4.223646      2.449061
  C      -8.729408     -3.382479      3.567247
  C      -7.225241     -3.647005      3.660119
  C      -1.570477      3.768959      7.012712
  C      -2.013695      2.324887      7.240769
  C      -1.233569      1.359212      6.371411
  O      -1.687392      0.019013      6.691931
  C      -1.159590     -0.975658      5.935207
  O      -0.362438     -0.836732      5.017847
  N      -1.643772     -2.181658      6.368502
  C      -1.285760     -3.419589      5.687666
  C      -1.907800     -4.742305      6.278468
  C      -2.703373     -4.536911      7.592024
  C      -1.802824     -4.312228      8.812517
  C      -0.901921     -5.538634      9.096404
  C      -0.839429     -6.495066      7.896874
  C      -0.712150     -5.717185      6.585635
  H      -1.125823      3.274889      3.781707
  H      -0.916461      3.367887      2.022828
  H      -1.382044      1.831315      2.780283
  H      -3.345683      3.003565      1.646036
  H      -3.118990      4.389289      2.715723
  H      -4.978873      2.938793      3.454563
  H      -3.694399      3.060086      4.695527
  H      -3.853343     -1.148815      3.909314
  H      -5.019369     -1.215306      1.219708
  H      -5.198476     -2.483378      2.428490
  H      -4.244759     -4.156602      0.037565
  H      -4.845345     -2.544009     -0.284046
  H      -3.420435     -3.330024     -2.151786
  H      -2.049814     -3.519961     -1.067726
  H      -1.676229     -1.389736     -2.044543
  H      -3.380522     -0.944980     -2.007210
  H      -3.269090     -0.112916      0.156725
  H      -1.545084     -0.010057     -0.155184
  H      -1.245074     -2.319551      0.809221
  H      -1.872503     -1.170434      1.988719
  H      -9.570833      0.765015      9.052027
  H      -8.973539     -0.057334     10.510570
  H     -10.719330      0.130329     10.247918
  H     -10.612345     -1.405392      8.260046
  H     -10.020853     -2.222573      9.714898
  H      -7.653035     -1.733060      9.032569
  H      -8.249795     -0.919220      7.563365
  H      -8.621212     -5.025565      6.556028
  H      -6.745015     -6.354264      5.846018
  H      -5.728868     -4.912419      5.940953
  H      -7.701943     -7.070836      3.586400
  H      -8.795883     -5.969067      4.388211
  H      -9.363610     -6.349560      1.936865
  H      -7.884756     -5.503115      1.505704
  H      -9.331329     -3.672663      1.497535
  H     -10.437751     -4.382363      2.672145
  H      -9.209382     -3.596306      4.533240
  H      -8.894373     -2.311873      3.378297
  H      -6.744609     -2.919662      4.326759
  H      -6.798190     -3.487476      2.658768
  H      -2.139235      4.458992      7.650298
  H      -1.723336      4.075320      5.966963
  H      -0.503235      3.901178      7.244973
  H      -1.875451      2.048389      8.298051
  H      -3.087637      2.214140      7.019705
  H      -0.151346      1.422650      6.565923
  H      -1.402700      1.542854      5.302203
  H      -3.403684     -2.724294      5.480414
  H      -0.190815     -3.492699      5.692302
  H      -1.545004     -3.336154      4.612592
  H      -3.447649     -3.732429      7.486334
  H      -3.303254     -5.446741      7.749952
  H      -1.181324     -3.419471      8.648395
  H      -2.432070     -4.087025      9.685489
  H      -1.264724     -6.085027      9.979137
  H       0.115933     -5.198599      9.340441
  H      -1.730356     -7.143411      7.892700
  H       0.021648     -7.172801      7.998098
  H      -0.556589     -6.388746      5.727314
  H       0.206029     -5.116268      6.656977
  N      -4.283376     -2.930081      4.992251
  H      -5.077795     -2.811729      5.647133
  H      -2.387333     -2.144257      7.053467
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.721783868614
  N      -2.969706     -3.771302      2.174564
  C      -2.000683     -4.668284      1.529405
  C      -1.789125     -5.938143      2.328706
  N      -3.065686     -6.388166      2.921683
  C      -4.116435     -6.777185      1.964115
  C      -5.449386     -6.692702      2.682032
  N      -5.511802     -5.466962      3.502872
  Mo     -3.873172     -4.428032      3.812150
  N      -2.795030     -5.339412      5.243149
  C      -3.086269     -6.766521      5.341645
  C      -2.832679     -7.410070      3.974898
  H      -4.136075     -6.932027      5.641175
  H      -2.462360     -7.254143      6.099408
  H      -3.491342     -8.273301      3.811495
  H      -1.795154     -7.763126      3.896281
  H      -6.251696     -6.713205      1.931541
  H      -5.593274     -7.577009      3.329435
  H      -4.100784     -6.065773      1.128435
  H      -3.943849     -7.789366      1.559145
  H      -1.021972     -4.179200      1.399197
  H      -2.355561     -4.921411      0.516981
  H      -1.120970     -5.745731      3.178779
  H      -1.336154     -6.728322      1.703892
  C      -1.511275      2.966651      2.805165
  C      -2.987345      3.325833      2.648972
  C      -3.907088      2.699010      3.690997
  O      -3.759117      1.255296      3.806899
  C      -4.251944      0.533885      2.761226
  O      -4.823365      1.016991      1.790657
  N      -4.002826     -0.798489      2.947724
  C      -4.446673     -1.764533      1.978128
  C      -3.347147     -2.613044      1.289243
  C      -3.957875     -3.141034     -0.056034
  C      -3.031173     -2.962130     -1.260237
  C      -2.669512     -1.483433     -1.476745
  C      -2.407959     -0.747452     -0.141056
  C      -2.115852     -1.728566      0.998947
  C      -9.791136     -0.126382      9.807748
  C      -9.819362     -1.461040      9.063363
  C      -8.518986     -1.700630      8.324493
  O      -8.622518     -2.984252      7.645893
  C      -7.514783     -3.384329      6.979436
  O      -6.467896     -2.734398      6.923617
  N      -7.714653     -4.605163      6.415579
  C      -6.711349     -5.264317      5.610964
  C      -6.860317     -5.094676      4.064783
  C      -8.010261     -6.017628      3.593679
  C      -8.630746     -5.589187      2.262911
  C      -9.351764     -4.233207      2.408298
  C      -8.720692     -3.379358      3.523453
  C      -7.218332     -3.641007      3.645076
  C      -1.495902      3.773630      7.057716
  C      -1.972873      2.337141      7.264556
  C      -1.209308      1.365980      6.386279
  O      -1.676120      0.028894      6.703055
  C      -1.155228     -0.967612      5.942525
  O      -0.357500     -0.831726      5.025560
  N      -1.644078     -2.171195      6.377135
  C      -1.287160     -3.412072      5.701590
  C      -1.916269     -4.732056      6.290238
  C      -2.732952     -4.520183      7.590142
  C      -1.849784     -4.285895      8.821781
  C      -0.958555     -5.512379      9.131700
  C      -0.872398     -6.474184      7.937675
  C      -0.722629     -5.698654      6.626676
  H      -1.105301      3.315487      3.766338
  H      -0.913888      3.427896      2.006557
  H      -1.355414      1.879393      2.754011
  H      -3.341932      3.042286      1.648395
  H      -3.122169      4.417444      2.730955
  H      -4.958470      2.930056      3.468081
  H      -3.667061      3.058108      4.700950
  H      -3.767937     -1.130046      3.881720
  H      -4.984296     -1.192855      1.213171
  H      -5.182029     -2.455071      2.425194
  H      -4.258165     -4.193667      0.061073
  H      -4.892545     -2.594728     -0.258889
  H      -3.512876     -3.371587     -2.161215
  H      -2.110971     -3.548946     -1.115207
  H      -1.783953     -1.422920     -2.126873
  H      -3.486351     -0.982541     -2.018559
  H      -3.276315     -0.126847      0.126578
  H      -1.563320     -0.051588     -0.245465
  H      -1.256805     -2.354390      0.720996
  H      -1.835056     -1.196078      1.917982
  H      -9.646292      0.715742      9.114651
  H      -8.975372     -0.097809     10.545406
  H     -10.733907      0.041484     10.345023
  H     -10.653141     -1.478214      8.343890
  H      -9.988971     -2.287382      9.771460
  H      -7.660725     -1.732226      9.012206
  H      -8.327603     -0.918643      7.573731
  H      -8.625256     -5.033077      6.548417
  H      -6.728008     -6.341253      5.843135
  H      -5.735957     -4.881447      5.933026
  H      -7.691231     -7.068184      3.584394
  H      -8.795242     -5.963019      4.366309
  H      -9.326748     -6.361793      1.905814
  H      -7.844859     -5.509156      1.494785
  H      -9.309691     -3.691910      1.451268
  H     -10.417572     -4.394767      2.627657
  H      -9.215264     -3.579788      4.485120
  H      -8.881326     -2.310691      3.319930
  H      -6.754142     -2.913498      4.321852
  H      -6.772370     -3.479434      2.652018
  H      -2.052019      4.467417      7.702341
  H      -1.636124      4.098238      6.015835
  H      -0.427163      3.878400      7.296702
  H      -1.846110      2.043839      8.318719
  H      -3.047864      2.253805      7.036348
  H      -0.125250      1.416361      6.573459
  H      -1.384265      1.555744      5.319159
  H      -3.397330     -2.719129      5.479990
  H      -0.192283     -3.489407      5.712164
  H      -1.538084     -3.331699      4.625028
  H      -3.476572     -3.717529      7.470760
  H      -3.331634     -5.431160      7.746218
  H      -1.220995     -3.398181      8.656859
  H      -2.490307     -4.047433      9.682909
  H      -1.342220     -6.053276     10.009008
  H       0.054385     -5.173040      9.395924
  H      -1.761458     -7.124558      7.920275
  H      -0.011495     -7.148919      8.057991
  H      -0.542515     -6.369658      5.772545
  H       0.188892     -5.090913      6.719787
  N      -4.273546     -2.930390      4.989384
  H      -5.068389     -2.807992      5.642178
  H      -2.376628     -2.129373      7.075676
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.722177787340
  N      -2.948303     -3.762219      2.172685
  C      -1.975161     -4.653466      1.525147
  C      -1.767823     -5.929397      2.316514
  N      -3.043007     -6.376076      2.912526
  C      -4.097670     -6.761485      1.957882
  C      -5.430769     -6.678773      2.676357
  N      -5.493676     -5.454532      3.500641
  Mo     -3.852882     -4.418340      3.813397
  N      -2.763449     -5.338581      5.238185
  C      -3.052091     -6.765431      5.334407
  C      -2.810306     -7.401982      3.961946
  H      -4.097357     -6.936851      5.648898
  H      -2.416920     -7.256542      6.080279
  H      -3.473268     -8.261977      3.799437
  H      -1.774846     -7.759657      3.877293
  H      -6.232378     -6.695068      1.925148
  H      -5.575669     -7.563997      3.321956
  H      -4.084549     -6.047822      1.124118
  H      -3.928393     -7.772834      1.549055
  H      -0.995926     -4.162868      1.407616
  H      -2.325477     -4.896657      0.508234
  H      -1.095635     -5.744551      3.164866
  H      -1.320563     -6.718902      1.686727
  C      -1.442766      2.968749      2.731512
  C      -2.921598      3.339026      2.642885
  C      -3.799508      2.705823      3.717021
  O      -3.646990      1.261559      3.816307
  C      -4.171785      0.550231      2.780617
  O      -4.782837      1.040322      1.838399
  N      -3.906752     -0.783359      2.940802
  C      -4.399868     -1.739358      1.984427
  C      -3.341597     -2.617001      1.278049
  C      -4.009625     -3.168765     -0.030509
  C      -3.146178     -2.984601     -1.280055
  C      -2.803015     -1.505129     -1.518030
  C      -2.442261     -0.770954     -0.202639
  C      -2.111306     -1.756180      0.922818
  C      -9.824870     -0.190027      9.854477
  C      -9.837469     -1.520118      9.101556
  C      -8.545716     -1.726476      8.338054
  O      -8.634104     -3.005430      7.649474
  C      -7.520930     -3.396573      6.990211
  O      -6.479104     -2.737735      6.937851
  N      -7.711800     -4.613549      6.412420
  C      -6.699421     -5.253932      5.605037
  C      -6.844876     -5.081776      4.059730
  C      -7.992036     -6.003050      3.580178
  C      -8.603378     -5.570154      2.246279
  C      -9.329341     -4.217945      2.394288
  C      -8.697767     -3.361963      3.507572
  C      -7.196778     -3.625933      3.639998
  C      -1.549091      3.791365      7.023975
  C      -1.985476      2.349299      7.277036
  C      -1.234674      1.378396      6.387342
  O      -1.669655      0.037521      6.735647
  C      -1.148498     -0.960834      5.975435
  O      -0.372640     -0.823821      5.040415
  N      -1.642109     -2.162599      6.409296
  C      -1.283971     -3.403379      5.733867
  C      -1.920052     -4.724692      6.311598
  C      -2.768491     -4.516507      7.591869
  C      -1.914567     -4.297730      8.847335
  C      -1.049016     -5.536537      9.177536
  C      -0.919962     -6.481256      7.973287
  C      -0.729967     -5.682561      6.681046
  H      -0.994622      3.299343      3.680425
  H      -0.876060      3.438710      1.916004
  H      -1.296998      1.881263      2.655944
  H      -3.320743      3.067701      1.655668
  H      -3.045830      4.430554      2.739182
  H      -4.858788      2.937957      3.537161
  H      -3.519459      3.058456      4.718694
  H      -3.636561     -1.109794      3.865758
  H      -4.930448     -1.145389      1.231116
  H      -5.151910     -2.404805      2.442033
  H      -4.278017     -4.226950      0.110335
  H      -4.967280     -2.648137     -0.190488
  H      -3.669191     -3.399082     -2.155243
  H      -2.216559     -3.565819     -1.177183
  H      -1.968790     -1.442062     -2.232535
  H      -3.658919     -1.004317     -1.995766
  H      -3.272683     -0.120384      0.108903
  H      -1.583356     -0.103108     -0.361350
  H      -1.280405     -2.396640      0.597441
  H      -1.772252     -1.228032      1.824797
  H      -9.710675      0.659580      9.164985
  H      -8.996818     -0.148414     10.577699
  H     -10.761331     -0.046397     10.409391
  H     -10.683906     -1.550624      8.397552
  H      -9.975915     -2.354746      9.806657
  H      -7.673692     -1.743545      9.008147
  H      -8.385435     -0.935434      7.588774
  H      -8.617330     -5.052535      6.542759
  H      -6.693982     -6.331669      5.833446
  H      -5.733328     -4.848357      5.924593
  H      -7.674006     -7.053976      3.569062
  H      -8.781802     -5.951656      4.348218
  H      -9.292338     -6.343465      1.877823
  H      -7.809876     -5.480615      1.486852
  H      -9.296544     -3.678116      1.436112
  H     -10.393091     -4.383981      2.620508
  H      -9.197592     -3.555534      4.468125
  H      -8.852794     -2.293051      3.300347
  H      -6.738611     -2.902636      4.324457
  H      -6.743378     -3.462413      2.650348
  H      -2.094983      4.485216      7.677194
  H      -1.737265      4.092676      5.982826
  H      -0.474391      3.923478      7.218239
  H      -1.809709      2.079555      8.330396
  H      -3.066605      2.237816      7.095257
  H      -0.146206      1.448870      6.538251
  H      -1.447315      1.550712      5.323948
  H      -3.382692     -2.714284      5.496901
  H      -0.189152     -3.485010      5.753086
  H      -1.524309     -3.321461      4.655526
  H      -3.502523     -3.707137      7.462287
  H      -3.375366     -5.425528      7.726737
  H      -1.268002     -3.419381      8.701158
  H      -2.573273     -4.050892      9.692140
  H      -1.475248     -6.086005     10.029538
  H      -0.045792     -5.209739      9.489740
  H      -1.805087     -7.134373      7.916900
  H      -0.060192     -7.153526      8.112660
  H      -0.506799     -6.335579      5.823122
  H       0.168108     -5.064447      6.823208
  N      -4.253737     -2.931582      5.001266
  H      -5.052498     -2.797082      5.645324
  H      -2.357061     -2.119344      7.125754
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.722684360725
  N      -2.943142     -3.767525      2.156915
  C      -1.962998     -4.652211      1.510860
  C      -1.751352     -5.928369      2.302038
  N      -3.021746     -6.378807      2.905285
  C      -4.078454     -6.774288      1.956827
  C      -5.410689     -6.695264      2.677712
  N      -5.479053     -5.466363      3.495156
  Mo     -3.841804     -4.422059      3.802529
  N      -2.735704     -5.331397      5.226904
  C      -3.019118     -6.758922      5.330394
  C      -2.780337     -7.398870      3.958493
  H      -4.061437     -6.936239      5.652974
  H      -2.376982     -7.247048      6.072200
  H      -3.438535     -8.263630      3.802089
  H      -1.743183     -7.751255      3.872886
  H      -6.211902     -6.719635      1.926286
  H      -5.550746     -7.577987      3.327640
  H      -4.071963     -6.065611      1.118835
  H      -3.906591     -7.787206      1.552714
  H      -0.985617     -4.156791      1.400900
  H      -2.308676     -4.893278      0.491351
  H      -1.075308     -5.740244      3.146408
  H      -1.303441     -6.716705      1.671083
  C      -1.440578      2.973405      2.775880
  C      -2.919223      3.344165      2.684704
  C      -3.801960      2.690253      3.741591
  O      -3.638245      1.246279      3.821156
  C      -4.165887      0.543710      2.782273
  O      -4.804584      1.036135      1.859493
  N      -3.876080     -0.787030      2.919852
  C      -4.387816     -1.739920      1.970987
  C      -3.349806     -2.631247      1.257687
  C      -4.048943     -3.194453     -0.029930
  C      -3.235349     -2.979308     -1.308067
  C      -2.918545     -1.493352     -1.538637
  C      -2.477567     -0.779068     -0.234803
  C      -2.123035     -1.781624      0.867804
  C      -9.850051     -0.214446      9.836589
  C      -9.852698     -1.546538      9.086988
  C      -8.563086     -1.741574      8.317224
  O      -8.640754     -3.024109      7.634671
  C      -7.527212     -3.408390      6.974005
  O      -6.492335     -2.739245      6.908337
  N      -7.707121     -4.630760      6.402678
  C      -6.686800     -5.258353      5.597705
  C      -6.833268     -5.095491      4.052221
  C      -7.977569     -6.023306      3.577594
  C      -8.594372     -5.594638      2.244717
  C      -9.329403     -4.248222      2.396954
  C      -8.692771     -3.384373      3.501646
  C      -7.189735     -3.643206      3.624481
  C      -1.391731      3.811724      7.059404
  C      -1.883601      2.384978      7.299283
  C      -1.170372      1.395536      6.399554
  O      -1.655429      0.067044      6.733474
  C      -1.159596     -0.939697      5.966824
  O      -0.375814     -0.814700      5.036933
  N      -1.657568     -2.137377      6.408370
  C      -1.291956     -3.381229      5.741924
  C      -1.928691     -4.702069      6.319670
  C      -2.809717     -4.493228      7.577312
  C      -1.987274     -4.269617      8.853037
  C      -1.137912     -5.510379      9.214332
  C      -0.961489     -6.450640      8.011768
  C      -0.739729     -5.644428      6.728886
  H      -1.002596      3.272890      3.740035
  H      -0.866958      3.471271      1.982046
  H      -1.292568      1.888895      2.663029
  H      -3.311417      3.090365      1.690037
  H      -3.045703      4.433663      2.799684
  H      -4.861400      2.917150      3.556383
  H      -3.532846      3.029521      4.750935
  H      -3.584833     -1.108175      3.839419
  H      -4.913732     -1.136980      1.221187
  H      -5.148403     -2.390708      2.434130
  H      -4.277045     -4.261656      0.111973
  H      -5.028748     -2.704794     -0.150520
  H      -3.784997     -3.388542     -2.169285
  H      -2.294880     -3.549638     -1.246431
  H      -2.133611     -1.410790     -2.305100
  H      -3.807830     -0.991832     -1.950295
  H      -3.272131     -0.104908      0.115732
  H      -1.605983     -0.136303     -0.426979
  H      -1.313351     -2.427586      0.502204
  H      -1.744596     -1.268071      1.762622
  H      -9.747396      0.634553      9.144550
  H      -9.019244     -0.162971     10.556123
  H     -10.785564     -0.079024     10.395207
  H     -10.702416     -1.587415      8.387492
  H      -9.978727     -2.381153      9.794512
  H      -7.686054     -1.743926      8.980952
  H      -8.416869     -0.953258      7.561917
  H      -8.604920     -5.082563      6.542558
  H      -6.659108     -6.334806      5.830520
  H      -5.729666     -4.828079      5.911435
  H      -7.655349     -7.073008      3.568335
  H      -8.765613     -5.973622      4.347723
  H      -9.278003     -6.372495      1.876120
  H      -7.802449     -5.497255      1.484351
  H      -9.313256     -3.711768      1.436464
  H     -10.389101     -4.422262      2.636747
  H      -9.184998     -3.573999      4.466996
  H      -8.851811     -2.316553      3.291145
  H      -6.729223     -2.915413      4.302519
  H      -6.744421     -3.486847      2.630091
  H      -1.912425      4.520341      7.717400
  H      -1.565348      4.129726      6.020607
  H      -0.313172      3.900284      7.257301
  H      -1.717053      2.099096      8.349912
  H      -2.968538      2.317135      7.118263
  H      -0.080127      1.422876      6.551422
  H      -1.375251      1.586164      5.337479
  H      -3.384874     -2.705991      5.485991
  H      -0.196964     -3.462385      5.768511
  H      -1.525562     -3.304096      4.661509
  H      -3.542016     -3.685730      7.429211
  H      -3.415607     -5.404882      7.699220
  H      -1.331213     -3.396476      8.717205
  H      -2.665442     -4.012268      9.679111
  H      -1.599842     -6.062269     10.046055
  H      -0.148224     -5.185408      9.568736
  H      -1.837760     -7.112036      7.926493
  H      -0.099344     -7.114028      8.176138
  H      -0.476684     -6.289607      5.876362
  H       0.142703     -5.012216      6.905277
  N      -4.250788     -2.936224      4.987170
  H      -5.056938     -2.777336      5.615327
  H      -2.356641     -2.088887      7.139621
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.723219132325
  N      -2.941914     -3.769978      2.143967
  C      -1.961325     -4.647998      1.491047
  C      -1.742682     -5.927746      2.276114
  N      -3.005424     -6.386273      2.890892
  C      -4.066404     -6.790659      1.950727
  C      -5.395306     -6.713741      2.678529
  N      -5.464816     -5.481982      3.490682
  Mo     -3.829192     -4.433279      3.791313
  N      -2.703296     -5.333353      5.209907
  C      -2.984205     -6.762600      5.315575
  C      -2.748641     -7.402874      3.943605
  H      -4.024689     -6.944545      5.641746
  H      -2.337675     -7.251615      6.052942
  H      -3.399063     -8.274400      3.791767
  H      -1.708729     -7.745693      3.854308
  H      -6.197897     -6.745705      1.928333
  H      -5.530162     -7.595548      3.330750
  H      -4.066766     -6.087561      1.108112
  H      -3.893140     -7.805405      1.551768
  H      -0.984762     -4.150432      1.384406
  H      -2.307832     -4.881448      0.469316
  H      -1.058524     -5.738394      3.113477
  H      -1.296249     -6.711240      1.638013
  C      -1.419970      2.972815      2.800887
  C      -2.902058      3.330169      2.707702
  C      -3.778650      2.677767      3.769099
  O      -3.617770      1.232871      3.841908
  C      -4.160079      0.537365      2.806637
  O      -4.802957      1.038565      1.890417
  N      -3.854708     -0.791686      2.921050
  C      -4.383216     -1.736692      1.974199
  C      -3.361461     -2.636090      1.250375
  C      -4.085157     -3.197637     -0.024355
  C      -3.323489     -2.931469     -1.324887
  C      -3.034346     -1.436714     -1.524428
  C      -2.503671     -0.761200     -0.231683
  C      -2.137851     -1.791281      0.842158
  C      -9.858604     -0.234202      9.822341
  C      -9.856377     -1.567057      9.073860
  C      -8.563333     -1.761839      8.310173
  O      -8.634266     -3.049036      7.635158
  C      -7.524660     -3.420986      6.961916
  O      -6.500390     -2.737667      6.875010
  N      -7.692471     -4.650026      6.400350
  C      -6.667570     -5.267421      5.594573
  C      -6.819609     -5.113222      4.048182
  C      -7.964126     -6.047880      3.583993
  C      -8.578711     -5.634814      2.245744
  C      -9.315818     -4.288084      2.384607
  C      -8.685763     -3.412708      3.485164
  C      -7.180684     -3.666101      3.609390
  C      -1.281569      3.816722      7.047914
  C      -1.798493      2.400560      7.299324
  C      -1.115611      1.395388      6.394369
  O      -1.632682      0.078546      6.728470
  C      -1.160388     -0.937116      5.960073
  O      -0.386538     -0.824689      5.019634
  N      -1.665808     -2.128806      6.408660
  C      -1.295515     -3.374156      5.748759
  C      -1.939839     -4.690989      6.325619
  C      -2.861381     -4.474615      7.552109
  C      -2.077730     -4.220755      8.846162
  C      -1.240870     -5.453336      9.258720
  C      -1.013608     -6.407701      8.074581
  C      -0.758756     -5.617725      6.787359
  H      -0.986424      3.277948      3.765214
  H      -0.850668      3.475524      2.006737
  H      -1.262616      1.889560      2.687209
  H      -3.291623      3.066076      1.714512
  H      -3.038296      4.419286      2.816704
  H      -4.838705      2.908433      3.592592
  H      -3.500126      3.012011      4.777753
  H      -3.548993     -1.116042      3.834534
  H      -4.904965     -1.126026      1.227539
  H      -5.150614     -2.377129      2.439993
  H      -4.267571     -4.275341      0.099740
  H      -5.085587     -2.741306     -0.098479
  H      -3.900599     -3.322330     -2.176667
  H      -2.373036     -3.490323     -1.316918
  H      -2.309355     -1.321317     -2.343573
  H      -3.955756     -0.931393     -1.852782
  H      -3.251132     -0.058253      0.162205
  H      -1.613812     -0.153401     -0.452919
  H      -1.345376     -2.438027      0.441700
  H      -1.731456     -1.298466      1.736382
  H      -9.752134      0.614122      9.129938
  H      -9.032202     -0.182363     10.546958
  H     -10.797692     -0.099023     10.375103
  H     -10.702255     -1.609500      8.369825
  H      -9.984817     -2.401485      9.781282
  H      -7.688377     -1.757280      8.977253
  H      -8.416205     -0.978044      7.550752
  H      -8.581217     -5.114678      6.555849
  H      -6.623976     -6.342816      5.829895
  H      -5.715818     -4.820545      5.902284
  H      -7.642384     -7.097581      3.590996
  H      -8.753627     -5.985172      4.351739
  H      -9.262119     -6.416341      1.884301
  H      -7.786485     -5.545121      1.484563
  H      -9.297615     -3.759660      1.419705
  H     -10.376277     -4.462797      2.621607
  H      -9.177859     -3.597536      4.450946
  H      -8.849022     -2.347079      3.266792
  H      -6.722402     -2.931821      4.282390
  H      -6.734853     -3.517280      2.614244
  H      -1.781860      4.538696      7.707261
  H      -1.459799      4.133174      6.009202
  H      -0.199409      3.884605      7.234575
  H      -1.624609      2.115795      8.349170
  H      -2.886871      2.353955      7.132731
  H      -0.024433      1.393875      6.542162
  H      -1.318532      1.592105      5.332958
  H      -3.382176     -2.710319      5.477491
  H      -0.200744     -3.460273      5.782264
  H      -1.524564     -3.295936      4.667599
  H      -3.598655     -3.679080      7.370015
  H      -3.457153     -5.393370      7.670789
  H      -1.416607     -3.351203      8.709560
  H      -2.779107     -3.945089      9.646680
  H      -1.737044     -5.996900     10.076228
  H      -0.268362     -5.120726      9.651745
  H      -1.880323     -7.078189      7.971322
  H      -0.150638     -7.059714      8.275826
  H      -0.463587     -6.270988      5.951584
  H       0.111818     -4.972721      6.980096
  N      -4.243553     -2.951461      4.976676
  H      -5.057914     -2.763448      5.584761
  H      -2.345960     -2.075675      7.158751
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.723836216769
  N      -2.936567     -3.767199      2.137132
  C      -1.955383     -4.639583      1.478948
  C      -1.726076     -5.919902      2.261800
  N      -2.981191     -6.387158      2.887164
  C      -4.043415     -6.801138      1.952730
  C      -5.370187     -6.725886      2.685155
  N      -5.443833     -5.489200      3.487848
  Mo     -3.810257     -4.437406      3.785807
  N      -2.667971     -5.324084      5.200972
  C      -2.946117     -6.755278      5.311424
  C      -2.710165     -7.398670      3.941622
  H      -3.986317     -6.939759      5.636479
  H      -2.297457     -7.241907      6.049810
  H      -3.353014     -8.276773      3.794680
  H      -1.667634     -7.732496      3.850294
  H      -6.173379     -6.770942      1.935808
  H      -5.498221     -7.605009      3.342435
  H      -4.047663     -6.103118      1.105785
  H      -3.866296     -7.817426      1.559618
  H      -0.980237     -4.138947      1.371346
  H      -2.303274     -4.869607      0.456521
  H      -1.035072     -5.725058      3.092179
  H      -1.279514     -6.699327      1.618881
  C      -1.357653      2.946967      2.792746
  C      -2.836851      3.316481      2.694438
  C      -3.718901      2.682337      3.760471
  O      -3.575027      1.234874      3.838626
  C      -4.138633      0.541351      2.812647
  O      -4.790849      1.048141      1.905147
  N      -3.837400     -0.789317      2.918949
  C      -4.382813     -1.732018      1.978727
  C      -3.373946     -2.640564      1.246229
  C      -4.120970     -3.208342     -0.012123
  C      -3.419402     -2.889515     -1.334140
  C      -3.168224     -1.385787     -1.502999
  C      -2.538630     -0.747342     -0.235640
  C      -2.156365     -1.799864      0.811621
  C      -9.881188     -0.261400      9.809184
  C      -9.871764     -1.592192      9.056980
  C      -8.563966     -1.794077      8.320879
  O      -8.625191     -3.084951      7.650248
  C      -7.519521     -3.435410      6.958733
  O      -6.511048     -2.731640      6.852748
  N      -7.671764     -4.668221      6.399867
  C      -6.639573     -5.273333      5.592734
  C      -6.798315     -5.124392      4.046262
  C      -7.943215     -6.063956      3.590662
  C      -8.567165     -5.654784      2.255709
  C      -9.304290     -4.307478      2.395649
  C      -8.672091     -3.429502      3.493320
  C      -7.164648     -3.680871      3.602811
  C      -1.235418      3.834251      7.040606
  C      -1.761758      2.421685      7.293981
  C      -1.090349      1.411372      6.386869
  O      -1.623082      0.100559      6.720362
  C      -1.163092     -0.922023      5.956192
  O      -0.392958     -0.821603      5.010015
  N      -1.676729     -2.107690      6.409935
  C      -1.297735     -3.355089      5.759575
  C      -1.946056     -4.671106      6.335225
  C      -2.903139     -4.456490      7.535234
  C      -2.158245     -4.219132      8.855388
  C      -1.354001     -5.466624      9.287185
  C      -1.071156     -6.397626      8.095644
  C      -0.771262     -5.585948      6.833394
  H      -0.923916      3.257247      3.755024
  H      -0.783228      3.438244      1.994860
  H      -1.210232      1.861802      2.688493
  H      -3.227829      3.047419      1.703112
  H      -2.963777      4.407556      2.797113
  H      -4.776357      2.925377      3.585480
  H      -3.433247      3.017509      4.766826
  H      -3.517613     -1.115719      3.826904
  H      -4.905258     -1.122142      1.231963
  H      -5.152400     -2.364217      2.453340
  H      -4.252144     -4.295109      0.092203
  H      -5.140578     -2.790845     -0.036710
  H      -4.025079     -3.267479     -2.171912
  H      -2.458519     -3.429622     -1.383443
  H      -2.519300     -1.229699     -2.377000
  H      -4.122413     -0.886396     -1.732362
  H      -3.233037     -0.017160      0.203046
  H      -1.634908     -0.177410     -0.497115
  H      -1.382583     -2.448471      0.379063
  H      -1.720622     -1.322760      1.700458
  H      -9.752271      0.587801      9.121595
  H      -9.071635     -0.218524     10.553092
  H     -10.831954     -0.120901     10.340307
  H     -10.701557     -1.627132      8.333638
  H     -10.021485     -2.427670      9.759013
  H      -7.703706     -1.792327      9.007689
  H      -8.395907     -1.013460      7.563442
  H      -8.548294     -5.149842      6.572406
  H      -6.581602     -6.348077      5.827204
  H      -5.692791     -4.814377      5.896676
  H      -7.617898     -7.112511      3.600975
  H      -8.728056     -5.998104      4.362697
  H      -9.255323     -6.436157      1.902475
  H      -7.782542     -5.570148      1.486373
  H      -9.287694     -3.778847      1.430793
  H     -10.364378     -4.483436      2.633962
  H      -9.155143     -3.618037      4.462462
  H      -8.841388     -2.364758      3.275880
  H      -6.700539     -2.941558      4.267192
  H      -6.726447     -3.537242      2.603713
  H      -1.726854      4.560387      7.701994
  H      -1.417403      4.151633      6.002705
  H      -0.151741      3.893724      7.221441
  H      -1.587040      2.136712      8.343663
  H      -2.851094      2.384141      7.131637
  H       0.000555      1.396067      6.536233
  H      -1.288740      1.611121      5.325192
  H      -3.380552     -2.704753      5.469706
  H      -0.203119     -3.442739      5.798540
  H      -1.523460     -3.273895      4.678156
  H      -3.629008     -3.656142      7.333113
  H      -3.508173     -5.372082      7.627829
  H      -1.478793     -3.360194      8.744952
  H      -2.879608     -3.937242      9.635878
  H      -1.899492     -6.023899     10.063053
  H      -0.403143     -5.151137      9.742543
  H      -1.930382     -7.068595      7.944972
  H      -0.213577     -7.049810      8.318250
  H      -0.433274     -6.222807      6.001216
  H       0.080726     -4.929012      7.067308
  N      -4.237217     -2.957898      4.965966
  H      -5.058683     -2.760967      5.560614
  H      -2.342033     -2.050093      7.175521
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.724471177588
  N      -2.925645     -3.760442      2.134115
  C      -1.943353     -4.626913      1.469392
  C      -1.705954     -5.909696      2.247221
  N      -2.957235     -6.383932      2.875669
  C      -4.019007     -6.796700      1.940511
  C      -5.345329     -6.724970      2.674085
  N      -5.422530     -5.489115      3.476756
  Mo     -3.787433     -4.441324      3.781130
  N      -2.634120     -5.324553      5.190862
  C      -2.907126     -6.759013      5.297402
  C      -2.677850     -7.397646      3.925713
  H      -3.944823     -6.948750      5.627323
  H      -2.250811     -7.244653      6.029419
  H      -3.321202     -8.275628      3.779921
  H      -1.635816     -7.730665      3.826448
  H      -6.148489     -6.775104      1.924864
  H      -5.469286     -7.605632      3.330381
  H      -4.022964     -6.095355      1.096140
  H      -3.838969     -7.811197      1.544345
  H      -0.969524     -4.123077      1.361443
  H      -2.291628     -4.852828      0.446477
  H      -1.012002     -5.713723      3.074872
  H      -1.259607     -6.684886      1.599224
  C      -1.280893      2.919784      2.751748
  C      -2.756739      3.308079      2.672383
  C      -3.629892      2.692067      3.755561
  O      -3.502127      1.242561      3.837689
  C      -4.095617      0.552724      2.825134
  O      -4.760045      1.066729      1.930703
  N      -3.804100     -0.780923      2.923242
  C      -4.374899     -1.719711      1.993060
  C      -3.384491     -2.640465      1.246613
  C      -4.164639     -3.215081      0.011499
  C      -3.533946     -2.848141     -1.332876
  C      -3.320919     -1.336703     -1.470160
  C      -2.581043     -0.735156     -0.245505
  C      -2.175078     -1.807405      0.773614
  C      -9.879033     -0.285989      9.802584
  C      -9.868454     -1.612034      9.042136
  C      -8.546359     -1.825388      8.335176
  O      -8.604404     -3.116380      7.662567
  C      -7.502954     -3.450153      6.954567
  O      -6.503913     -2.734456      6.842493
  N      -7.647552     -4.682476      6.392723
  C      -6.609983     -5.279402      5.584567
  C      -6.776237     -5.134355      4.038911
  C      -7.914349     -6.084798      3.590198
  C      -8.550691     -5.682102      2.259296
  C      -9.295469     -4.338330      2.399807
  C      -8.665864     -3.455323      3.494535
  C      -7.156033     -3.695492      3.593081
  C      -1.234185      3.842944      7.033377
  C      -1.753011      2.429054      7.294983
  C      -1.080727      1.417032      6.390730
  O      -1.612184      0.107341      6.728839
  C      -1.158602     -0.918441      5.967488
  O      -0.388518     -0.825366      5.019617
  N      -1.683604     -2.099608      6.419395
  C      -1.299085     -3.349988      5.776937
  C      -1.958594     -4.662302      6.347322
  C      -2.954610     -4.440199      7.515661
  C      -2.251848     -4.198325      8.857765
  C      -1.474481     -5.450162      9.323549
  C      -1.136438     -6.375371      8.141619
  C      -0.792924     -5.561237      6.893118
  H      -0.829127      3.234634      3.704063
  H      -0.712559      3.395158      1.940010
  H      -1.150021      1.831910      2.658154
  H      -3.166589      3.038257      1.688924
  H      -2.867721      4.401193      2.772269
  H      -4.686822      2.946905      3.595437
  H      -3.324467      3.029293      4.755190
  H      -3.459434     -1.113333      3.819456
  H      -4.900378     -1.109701      1.248676
  H      -5.144862     -2.343103      2.479074
  H      -4.249861     -4.307913      0.095410
  H      -5.198231     -2.834150      0.043030
  H      -4.173687     -3.215307     -2.150103
  H      -2.567944     -3.369191     -1.442988
  H      -2.764332     -1.136218     -2.396952
  H      -4.301545     -0.848628     -1.585737
  H      -3.213302      0.021134      0.240126
  H      -1.670098     -0.206220     -0.561279
  H      -1.427427     -2.461903      0.306411
  H      -1.700552     -1.344645      1.650177
  H      -9.722649      0.565570      9.123715
  H      -9.087449     -0.258664     10.566159
  H     -10.840542     -0.136669     10.311452
  H     -10.681018     -1.632575      8.298916
  H     -10.044913     -2.449513      9.735450
  H      -7.703461     -1.836501      9.043529
  H      -8.350897     -1.044790      7.585127
  H      -8.513687     -5.177259      6.579423
  H      -6.542774     -6.353644      5.818022
  H      -5.665947     -4.815193      5.886345
  H      -7.577544     -7.129827      3.599496
  H      -8.694162     -6.024419      4.367414
  H      -9.238864     -6.467524      1.914662
  H      -7.774310     -5.598137      1.481956
  H      -9.281401     -3.808695      1.435424
  H     -10.354326     -4.520875      2.638062
  H      -9.139778     -3.650985      4.466773
  H      -8.846979     -2.392647      3.277756
  H      -6.693009     -2.949476      4.251001
  H      -6.723062     -3.550676      2.591553
  H      -1.725433      4.569906      7.693866
  H      -1.423712      4.154263      5.994941
  H      -0.149928      3.908394      7.208048
  H      -1.574999      2.150107      8.345608
  H      -2.842612      2.386640      7.135553
  H       0.010261      1.402639      6.540107
  H      -1.278577      1.612770      5.328418
  H      -3.374902     -2.705217      5.468410
  H      -0.205045     -3.443806      5.823021
  H      -1.518514     -3.262820      4.695380
  H      -3.671249     -3.641380      7.282257
  H      -3.564900     -5.353699      7.592936
  H      -1.558727     -3.348321      8.763174
  H      -2.993856     -3.903661      9.613752
  H      -2.061752     -6.010285     10.066236
  H      -0.548290     -5.140750      9.830716
  H      -1.986645     -7.047803      7.953699
  H      -0.285911     -7.025482      8.395318
  H      -0.414093     -6.193639      6.075141
  H       0.040021     -4.891448      7.157391
  N      -4.225890     -2.967450      4.962278
  H      -5.053564     -2.778045      5.550822
  H      -2.330092     -2.038642      7.197817
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.723617650860
  N      -2.921484     -3.768904      2.128280
  C      -1.939492     -4.633981      1.463574
  C      -1.700122     -5.915914      2.243263
  N      -2.949038     -6.389499      2.876756
  C      -4.012642     -6.810626      1.944974
  C      -5.337171     -6.736594      2.678336
  N      -5.412499     -5.498054      3.473984
  Mo     -3.777328     -4.447616      3.775494
  N      -2.616061     -5.319047      5.187266
  C      -2.883647     -6.754983      5.302430
  C      -2.664472     -7.398060      3.930613
  H      -3.918024     -6.949404      5.645843
  H      -2.215664     -7.233991      6.029916
  H      -3.309950     -8.275909      3.791558
  H      -1.623605     -7.731816      3.825836
  H      -6.142633     -6.791506      1.931806
  H      -5.460506     -7.612439      3.338761
  H      -4.018480     -6.114946      1.096299
  H      -3.832549     -7.827160      1.555303
  H      -0.965695     -4.127521      1.354134
  H      -2.289412     -4.860966      0.440316
  H      -1.003394     -5.718991      3.068644
  H      -1.257487     -6.692807      1.595153
  C      -1.296765      2.987571      2.786640
  C      -2.759885      3.334310      2.685757
  C      -3.639663      2.690129      3.748485
  O      -3.493989      1.242427      3.826035
  C      -4.077787      0.545914      2.810366
  O      -4.746020      1.051153      1.917371
  N      -3.780745     -0.782727      2.904388
  C      -4.363567     -1.721534      1.984925
  C      -3.385838     -2.652647      1.238410
  C      -4.182502     -3.237245      0.018170
  C      -3.587806     -2.850088     -1.340769
  C      -3.389735     -1.335087     -1.467637
  C      -2.592548     -0.747615     -0.264043
  C      -2.178955     -1.825126      0.745327
  C      -9.856987     -0.320733      9.819874
  C      -9.848953     -1.634021      9.054899
  C      -8.532552     -1.841738      8.332439
  O      -8.593246     -3.123432      7.658259
  C      -7.493155     -3.451482      6.944760
  O      -6.496776     -2.734965      6.823315
  N      -7.639306     -4.676375      6.384825
  C      -6.602050     -5.271870      5.578820
  C      -6.767777     -5.136475      4.031755
  C      -7.907052     -6.087230      3.586865
  C      -8.538570     -5.693165      2.250576
  C      -9.279838     -4.344926      2.378469
  C      -8.653405     -3.455593      3.469454
  C      -7.145270     -3.698765      3.576336
  C      -1.171959      3.842525      7.037962
  C      -1.700136      2.442661      7.299851
  C      -1.047334      1.422214      6.386791
  O      -1.591436      0.126831      6.719857
  C      -1.154572     -0.906968      5.957209
  O      -0.389608     -0.823804      5.005789
  N      -1.690469     -2.081284      6.414420
  C      -1.303933     -3.338355      5.788850
  C      -1.970488     -4.646384      6.359061
  C      -2.988334     -4.423924      7.509526
  C      -2.310566     -4.195248      8.867060
  C      -1.554141     -5.456178      9.346675
  C      -1.186012     -6.368081      8.164181
  C      -0.810300     -5.539001      6.931381
  H      -0.870276      3.310889      3.734489
  H      -0.721469      3.480460      1.989387
  H      -1.156846      1.904675      2.699070
  H      -3.144057      3.057778      1.707045
  H      -2.884330      4.421782      2.779640
  H      -4.691656      2.919764      3.577332
  H      -3.357487      3.030054      4.747076
  H      -3.422668     -1.114344      3.798340
  H      -4.883506     -1.112390      1.238868
  H      -5.139613     -2.331745      2.478905
  H      -4.243030     -4.333937      0.100417
  H      -5.226052     -2.878444      0.075071
  H      -4.246543     -3.212264     -2.147209
  H      -2.619523     -3.364361     -1.481626
  H      -2.875846     -1.116732     -2.422615
  H      -4.383582     -0.850286     -1.532476
  H      -3.192638      0.024795      0.242956
  H      -1.675354     -0.240154     -0.611545
  H      -1.445847     -2.483750      0.263184
  H      -1.684024     -1.367440      1.614024
  H      -9.704185      0.527872      9.144447
  H      -9.064150     -0.296502     10.573018
  H     -10.814207     -0.174532     10.339776
  H     -10.663796     -1.651758      8.322904
  H     -10.021257     -2.469325      9.745264
  H      -7.687426     -1.853521      9.030202
  H      -8.342499     -1.062817      7.582550
  H      -8.502573     -5.176472      6.576435
  H      -6.528214     -6.344611      5.819123
  H      -5.660569     -4.801808      5.879424
  H      -7.572706     -7.133628      3.604640
  H      -8.689196     -6.018860      4.361478
  H      -9.227919     -6.479271      1.910243
  H      -7.760235     -5.617873      1.473966
  H      -9.260433     -3.822372      1.410378
  H     -10.339568     -4.521988      2.613876
  H      -9.131798     -3.643687      4.441507
  H      -8.832641     -2.393423      3.244472
  H      -6.686879     -2.950967      4.232486
  H      -6.706283     -3.558503      2.577671
  H      -1.648050      4.576543      7.705342
  H      -1.366545      4.149031      6.005222
  H      -0.091053      3.895793      7.199098
  H      -1.518145      2.167539      8.344878
  H      -2.786415      2.412705      7.152541
  H       0.038886      1.391822      6.527841
  H      -1.245399      1.617406      5.330075
  H      -3.373474     -2.696491      5.452021
  H      -0.209873     -3.436958      5.840832
  H      -1.515920     -3.257664      4.709315
  H      -3.695022     -3.620118      7.265913
  H      -3.606147     -5.333512      7.570984
  H      -1.605618     -3.352804      8.789652
  H      -3.065076     -3.896050      9.608608
  H      -2.168630     -6.021083     10.066810
  H      -0.640458     -5.158101      9.885903
  H      -2.033204     -7.037046      7.946631
  H      -0.342169     -7.021481      8.434088
  H      -0.400070     -6.159515      6.115056
  H       0.010968     -4.863012      7.228411
  N      -4.219903     -2.969860      4.941062
  H      -5.062798     -2.776059      5.525495
  H      -2.322992     -2.015131      7.204740
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.721144211258
  N      -2.919161     -3.789720      2.133561
  C      -1.932966     -4.652775      1.470939
  C      -1.690824     -5.934044      2.253942
  N      -2.941239     -6.408821      2.886288
  C      -4.002792     -6.839991      1.952809
  C      -5.326920     -6.762133      2.680107
  N      -5.400571     -5.520659      3.470114
  Mo     -3.766156     -4.471900      3.774366
  N      -2.607642     -5.326701      5.194592
  C      -2.861827     -6.764362      5.319474
  C      -2.650842     -7.410799      3.947095
  H      -3.891885     -6.966598      5.679821
  H      -2.178366     -7.228931      6.044184
  H      -3.298439     -8.289898      3.816216
  H      -1.608324     -7.743585      3.833217
  H      -6.136523     -6.818236      1.937410
  H      -5.451289     -7.632474      3.345224
  H      -4.008066     -6.149252      1.100280
  H      -3.819023     -7.858226      1.569801
  H      -0.960520     -4.139242      1.355715
  H      -2.283707     -4.885317      0.447678
  H      -0.998229     -5.739199      3.082029
  H      -1.249096     -6.713353      1.608204
  C      -1.406057      3.091781      2.802134
  C      -2.880213      3.402877      2.727281
  C      -3.721409      2.678605      3.793042
  O      -3.515914      1.226748      3.830071
  C      -4.076587      0.526213      2.796363
  O      -4.758052      1.020952      1.905837
  N      -3.778458     -0.797427      2.893721
  C      -4.361620     -1.737131      1.979721
  C      -3.384672     -2.670440      1.239737
  C      -4.179670     -3.265730      0.026070
  C      -3.604088     -2.868921     -1.334348
  C      -3.409987     -1.351188     -1.446044
  C      -2.597572     -0.769136     -0.270776
  C      -2.183268     -1.836837      0.743741
  C      -9.848309     -0.289964      9.818849
  C      -9.837869     -1.625858      9.051018
  C      -8.517629     -1.820554      8.325218
  O      -8.576520     -3.115137      7.647607
  C      -7.474271     -3.448631      6.924943
  O      -6.475620     -2.725118      6.801820
  N      -7.632650     -4.665210      6.368587
  C      -6.600806     -5.269067      5.568261
  C      -6.758210     -5.142053      4.019696
  C      -7.907403     -6.078849      3.573533
  C      -8.526215     -5.687627      2.231059
  C      -9.249317     -4.327122      2.342963
  C      -8.621726     -3.441218      3.432111
  C      -7.120121     -3.701218      3.556211
  C      -1.045730      3.852972      7.034547
  C      -1.617887      2.459468      7.306457
  C      -0.983342      1.432782      6.376218
  O      -1.563129      0.150298      6.707982
  C      -1.148150     -0.891262      5.939388
  O      -0.382316     -0.821385      4.990632
  N      -1.703383     -2.057366      6.399502
  C      -1.314955     -3.331668      5.807692
  C      -1.985701     -4.640963      6.375419
  C      -3.009625     -4.435530      7.519165
  C      -2.347891     -4.226214      8.877907
  C      -1.598784     -5.494610      9.341476
  C      -1.217400     -6.385358      8.158848
  C      -0.830534     -5.532012      6.949643
  H      -0.971251      3.405494      3.772244
  H      -0.859972      3.635448      1.997412
  H      -1.233718      1.992722      2.684946
  H      -3.272672      3.145860      1.730423
  H      -3.039982      4.498078      2.856209
  H      -4.785409      2.870619      3.647785
  H      -3.440224      3.000943      4.800435
  H      -3.404077     -1.137393      3.774448
  H      -4.879399     -1.137463      1.228319
  H      -5.137952     -2.341201      2.476964
  H      -4.232640     -4.361107      0.107455
  H      -5.221753     -2.920748      0.090496
  H      -4.271309     -3.227701     -2.135458
  H      -2.640873     -3.379969     -1.492412
  H      -2.922652     -1.115263     -2.391480
  H      -4.388589     -0.875617     -1.490287
  H      -3.180229     -0.004351      0.236724
  H      -1.694277     -0.265225     -0.647977
  H      -1.455728     -2.497128      0.268184
  H      -1.683930     -1.374542      1.605361
  H      -9.711765      0.576423      9.134237
  H      -9.037291     -0.255554     10.582024
  H     -10.806890     -0.152940     10.342199
  H     -10.671146     -1.652680      8.310823
  H      -9.995202     -2.477983      9.751702
  H      -7.660872     -1.828611      9.029912
  H      -8.340952     -1.024922      7.570812
  H      -8.496235     -5.168847      6.564122
  H      -6.535820     -6.339376      5.820540
  H      -5.655519     -4.807933      5.877247
  H      -7.588492     -7.129056      3.596512
  H      -8.693541     -5.996846      4.343674
  H      -9.222365     -6.467492      1.893506
  H      -7.742461     -5.629155      1.458237
  H      -9.211956     -3.812581      1.372722
  H     -10.311849     -4.484953      2.570171
  H      -9.112291     -3.619072      4.400802
  H      -8.789193     -2.378062      3.200471
  H      -6.663670     -2.956861      4.211224
  H      -6.667581     -3.567562      2.563864
  H      -1.507495      4.591751      7.715239
  H      -1.240743      4.166622      5.983239
  H       0.056170      3.891237      7.194834
  H      -1.436161      2.173179      8.370757
  H      -2.725685      2.446091      7.157565
  H       0.116767      1.382635      6.513901
  H      -1.182992      1.638385      5.307363
  H      -3.380256     -2.687624      5.420855
  H      -0.220763     -3.433376      5.866994
  H      -1.513311     -3.266905      4.732340
  H      -3.711388     -3.629911      7.288163
  H      -3.627612     -5.348461      7.561622
  H      -1.642161     -3.381928      8.822596
  H      -3.106152     -3.937355      9.614525
  H      -2.214847     -6.071398     10.040375
  H      -0.699321     -5.203646      9.887684
  H      -2.057018     -7.051763      7.918814
  H      -0.381712     -7.044151      8.428546
  H      -0.404497     -6.137214      6.134411
  H      -0.022458     -4.857026      7.266338
  N      -4.221812     -2.980281      4.901440
  H      -5.067542     -2.786885      5.460825
  H      -2.319188     -1.985847      7.196540
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.720811874671
  N      -2.927938     -3.774338      2.126704
  C      -1.935659     -4.629694      1.454761
  C      -1.681617     -5.915077      2.228613
  N      -2.928190     -6.399791      2.863395
  C      -3.986664     -6.823775      1.931344
  C      -5.311438     -6.758238      2.667121
  N      -5.395503     -5.520021      3.471690
  Mo     -3.762336     -4.474972      3.772810
  N      -2.596355     -5.342759      5.182241
  C      -2.842839     -6.779040      5.291149
  C      -2.630596     -7.409902      3.913442
  H      -3.869678     -6.986737      5.649400
  H      -2.158666     -7.249637      6.007837
  H      -3.273963     -8.288745      3.778415
  H      -1.586075     -7.739427      3.791658
  H      -6.121853     -6.808985      1.924377
  H      -5.426264     -7.641380      3.327636
  H      -3.998997     -6.122743      1.085555
  H      -3.795120     -7.838204      1.536563
  H      -0.968675     -4.112277      1.339948
  H      -2.286147     -4.857685      0.432607
  H      -0.987748     -5.723592      3.054750
  H      -1.236024     -6.687550      1.575235
  C      -1.265194      2.943709      2.747901
  C      -2.788600      3.327536      2.740491
  C      -3.605579      2.664177      3.847938
  O      -3.439842      1.213076      3.869471
  C      -4.057030      0.554341      2.845608
  O      -4.769955      1.082297      1.982920
  N      -3.766857     -0.785123      2.926063
  C      -4.377957     -1.718400      1.999093
  C      -3.407500     -2.652426      1.237807
  C      -4.216329     -3.242975      0.024096
  C      -3.655765     -2.838950     -1.346084
  C      -3.475919     -1.320097     -1.453166
  C      -2.649490     -0.744938     -0.274182
  C      -2.209541     -1.819368      0.731837
  C      -9.910874     -0.257173      9.785536
  C      -9.875384     -1.589084      9.022348
  C      -8.554721     -1.793965      8.318107
  O      -8.594649     -3.095381      7.645088
  C      -7.485484     -3.434883      6.929654
  O      -6.491055     -2.703227      6.807817
  N      -7.626983     -4.684506      6.374960
  C      -6.585580     -5.287446      5.575410
  C      -6.750599     -5.161665      4.029586
  C      -7.891215     -6.112534      3.587416
  C      -8.524010     -5.728562      2.250358
  C      -9.263422     -4.381188      2.368041
  C      -8.635736     -3.490099      3.454084
  C      -7.129547     -3.727192      3.570952
  C      -1.088525      3.889189      7.048776
  C      -1.665404      2.477976      7.295763
  C      -1.012569      1.445497      6.416121
  O      -1.592991      0.147742      6.731874
  C      -1.160565     -0.878421      5.961551
  O      -0.385554     -0.793538      5.021200
  N      -1.711654     -2.054528      6.407171
  C      -1.314822     -3.327985      5.802249
  C      -1.976505     -4.647391      6.365151
  C      -3.010827     -4.441156      7.508312
  C      -2.353402     -4.209378      8.874693
  C      -1.589911     -5.465802      9.347488
  C      -1.188671     -6.367538      8.163879
  C      -0.809405     -5.521956      6.947070
  H      -0.758630      3.253938      3.699425
  H      -0.743095      3.427884      1.916747
  H      -1.100678      1.863293      2.641936
  H      -3.251130      3.077925      1.748596
  H      -2.927733      4.419260      2.875134
  H      -4.689633      2.914231      3.738652
  H      -3.262204      2.968319      4.860854
  H      -3.385211     -1.140074      3.774602
  H      -4.909895     -1.103391      1.259302
  H      -5.148960     -2.332504      2.489091
  H      -4.265000     -4.337207      0.104131
  H      -5.262370     -2.899925      0.098811
  H      -4.330120     -3.197395     -2.142935
  H      -2.686313     -3.343900     -1.515962
  H      -2.996199     -1.073550     -2.412456
  H      -4.470412     -0.846034     -1.481695
  H      -3.235704      0.017247      0.249483
  H      -1.753354     -0.237772     -0.657186
  H      -1.480381     -2.480649      0.237594
  H      -1.696699     -1.361909      1.594879
  H      -9.770067      0.593891      9.113296
  H      -9.123469     -0.218527     10.548084
  H     -10.869208     -0.112975     10.293440
  H     -10.684798     -1.619410      8.282112
  H     -10.037039     -2.425326      9.710716
  H      -7.716121     -1.795639      9.030066
  H      -8.373637     -1.010261      7.571583
  H      -8.486274     -5.192113      6.571335
  H      -6.512148     -6.357691      5.831352
  H      -5.641610     -4.815284      5.881311
  H      -7.560525     -7.157012      3.605693
  H      -8.673453     -6.043203      4.361429
  H      -9.212262     -6.517869      1.916138
  H      -7.745058     -5.657454      1.474272
  H      -9.239415     -3.865419      1.397988
  H     -10.323756     -4.554084      2.602005
  H      -9.116997     -3.675505      4.424178
  H      -8.816348     -2.431017      3.226129
  H      -6.673047     -2.976428      4.225882
  H      -6.685859     -3.588016      2.573167
  H      -1.566575      4.628281      7.688348
  H      -1.235200      4.215051      6.012108
  H      -0.010557      3.924078      7.256612
  H      -1.525934      2.182507      8.346988
  H      -2.750151      2.466968      7.101229
  H       0.071044      1.396204      6.587309
  H      -1.183746      1.658012      5.358768
  H      -3.389358     -2.692710      5.429671
  H      -0.220692     -3.419508      5.863912
  H      -1.512667     -3.260888      4.717517
  H      -3.722165     -3.642647      7.269033
  H      -3.623264     -5.360180      7.554174
  H      -1.652370     -3.356017      8.815511
  H      -3.121808     -3.919867      9.612636
  H      -2.207129     -6.042499     10.049399
  H      -0.691675     -5.156349      9.899649
  H      -2.021454     -7.049181      7.925047
  H      -0.341846     -7.013989      8.439527
  H      -0.374755     -6.132201      6.135684
  H      -0.008148     -4.835340      7.260448
  N      -4.228196     -2.988925      4.917791
  H      -5.051393     -2.796055      5.472504
  H      -2.322555     -1.988092      7.205189
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.720979914909
  N      -2.931257     -3.762877      2.117733
  C      -1.946626     -4.620705      1.444452
  C      -1.698139     -5.904774      2.216304
  N      -2.942640     -6.385064      2.855679
  C      -4.004657     -6.807186      1.929109
  C      -5.329908     -6.740133      2.671224
  N      -5.409555     -5.501829      3.473536
  Mo     -3.773136     -4.456824      3.770285
  N      -2.603864     -5.328378      5.177850
  C      -2.858447     -6.764681      5.281112
  C      -2.651822     -7.396423      3.902610
  H      -3.883423     -6.967934      5.638058
  H      -2.177644     -7.245270      5.990010
  H      -3.300100     -8.268702      3.765902
  H      -1.616042     -7.734235      3.785347
  H      -6.139857     -6.793248      1.929666
  H      -5.444192     -7.622276      3.333021
  H      -4.017943     -6.108424      1.082681
  H      -3.818112     -7.822214      1.536129
  H      -0.979425     -4.111453      1.332506
  H      -2.298994     -4.846199      0.424234
  H      -0.997797     -5.711682      3.039215
  H      -1.257293     -6.677251      1.560513
  C      -1.224140      2.913686      2.768734
  C      -2.718315      3.283758      2.711723
  C      -3.578414      2.673298      3.787388
  O      -3.445205      1.236881      3.857142
  C      -4.052698      0.566406      2.840986
  O      -4.723077      1.089918      1.960951
  N      -3.777325     -0.771057      2.914778
  C      -4.372470     -1.707407      1.992775
  C      -3.403846     -2.642620      1.236519
  C      -4.212808     -3.222805      0.024709
  C      -3.648484     -2.827328     -1.334526
  C      -3.451036     -1.314405     -1.443546
  C      -2.616334     -0.741162     -0.266176
  C      -2.196955     -1.825937      0.733034
  C      -9.853036     -0.308205      9.780921
  C      -9.842182     -1.630063      9.031896
  C      -8.522471     -1.820651      8.309889
  O      -8.576607     -3.100486      7.650011
  C      -7.485486     -3.425857      6.938263
  O      -6.499252     -2.724021      6.801354
  N      -7.624187     -4.672986      6.384013
  C      -6.582266     -5.275093      5.579183
  C      -6.759686     -5.153458      4.034835
  C      -7.886807     -6.122714      3.598628
  C      -8.529172     -5.747843      2.260976
  C      -9.288233     -4.411153      2.378335
  C      -8.668192     -3.508345      3.464983
  C      -7.156351     -3.724415      3.574957
  C      -1.158673      3.867313      7.070996
  C      -1.692004      2.458647      7.319419
  C      -1.041709      1.442542      6.408166
  O      -1.595671      0.131116      6.744795
  C      -1.160060     -0.893428      5.972092
  O      -0.395296     -0.804272      5.020198
  N      -1.709848     -2.068319      6.414626
  C      -1.314678     -3.330104      5.791503
  C      -1.979190     -4.640101      6.354801
  C      -3.011422     -4.406808      7.486075
  C      -2.351011     -4.169712      8.851511
  C      -1.599038     -5.425976      9.351456
  C      -1.201666     -6.342774      8.178267
  C      -0.816550     -5.516252      6.950903
  H      -0.757434      3.242277      3.687515
  H      -0.670568      3.368041      1.961293
  H      -1.081411      1.857400      2.698490
  H      -3.141408      3.006215      1.748214
  H      -2.834678      4.357809      2.802772
  H      -4.641427      2.920727      3.631694
  H      -3.268812      3.009851      4.784362
  H      -3.402200     -1.122913      3.803870
  H      -4.894812     -1.092543      1.246537
  H      -5.146890     -2.315067      2.490452
  H      -4.267076     -4.315323      0.097886
  H      -5.251721     -2.871771      0.099678
  H      -4.322411     -3.180415     -2.128070
  H      -2.689181     -3.340932     -1.498910
  H      -2.971346     -1.082212     -2.404098
  H      -4.442281     -0.826895     -1.469125
  H      -3.192934      0.043845      0.255062
  H      -1.705479     -0.249662     -0.635920
  H      -1.476766     -2.494244      0.240905
  H      -1.685194     -1.375825      1.592811
  H      -9.713617      0.545538      9.093234
  H      -9.048746     -0.267639     10.534516
  H     -10.815040     -0.178103     10.300175
  H     -10.666751     -1.664914      8.300084
  H     -10.001738     -2.467059      9.734143
  H      -7.672369     -1.819128      9.003027
  H      -8.343385     -1.044333      7.556857
  H      -8.477413     -5.174932      6.585240
  H      -6.497439     -6.345351      5.831380
  H      -5.645214     -4.793606      5.871932
  H      -7.537045     -7.164339      3.619679
  H      -8.667103     -6.064118      4.374337
  H      -9.208203     -6.548220      1.929417
  H      -7.753738     -5.666009      1.482634
  H      -9.275094     -3.894082      1.405258
  H     -10.348025     -4.600890      2.614849
  H      -9.141311     -3.698987      4.438390
  H      -8.862690     -2.451485      3.236348
  H      -6.704858     -2.965033      4.230923
  H      -6.721489     -3.579594      2.572631
  H      -1.635225      4.591575      7.740622
  H      -1.346682      4.198993      6.044483
  H      -0.075902      3.907310      7.239681
  H      -1.514310      2.163729      8.357156
  H      -2.776252      2.437855      7.164374
  H       0.057570      1.408819      6.548071
  H      -1.250964      1.659260      5.345782
  H      -3.389492     -2.693593      5.445745
  H      -0.221254     -3.422275      5.853654
  H      -1.521149     -3.257536      4.703614
  H      -3.712839     -3.597255      7.225740
  H      -3.633092     -5.309068      7.544296
  H      -1.645578     -3.331954      8.777318
  H      -3.116403     -3.859805      9.579236
  H      -2.224763     -5.986658     10.061270
  H      -0.695948     -5.119478      9.907183
  H      -2.037404     -7.015844      7.948860
  H      -0.358271     -6.992738      8.465143
  H      -0.384467     -6.132560      6.150141
  H      -0.014611     -4.832627      7.260651
  N      -4.222982     -2.976857      4.943837
  H      -5.085366     -2.776910      5.544326
  H      -2.325972     -1.999313      7.219552
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.720724813713
  N      -2.918715     -3.785091      2.121496
  C      -1.933962     -4.646871      1.457904
  C      -1.693730     -5.927289      2.236108
  N      -2.942539     -6.402310      2.869099
  C      -4.005798     -6.828015      1.938552
  C      -5.331983     -6.754207      2.670115
  N      -5.407107     -5.514338      3.465471
  Mo     -3.768096     -4.468647      3.767303
  N      -2.607661     -5.326131      5.186358
  C      -2.863321     -6.764781      5.300444
  C      -2.655292     -7.407033      3.926014
  H      -3.889228     -6.966552      5.659302
  H      -2.181973     -7.239338      6.014852
  H      -3.305025     -8.283191      3.793667
  H      -1.619040     -7.744296      3.814537
  H      -6.137753     -6.807214      1.927750
  H      -5.454833     -7.627576      3.331305
  H      -4.013266     -6.134125      1.089888
  H      -3.822601     -7.843968      1.550853
  H      -0.964812     -4.136314      1.347388
  H      -2.282996     -4.877932      0.436660
  H      -0.997755     -5.732465      3.064373
  H      -1.252411     -6.704605      1.588443
  C      -1.369615      3.067845      2.830993
  C      -2.819012      3.388185      2.717381
  C      -3.690270      2.689929      3.759152
  O      -3.516652      1.240082      3.815322
  C      -4.076963      0.536764      2.791798
  O      -4.733925      1.043016      1.901032
  N      -3.781370     -0.790430      2.885684
  C      -4.351543     -1.728153      1.970633
  C      -3.380366     -2.670064      1.228947
  C      -4.185106     -3.259755      0.021218
  C      -3.617228     -2.864817     -1.342497
  C      -3.422909     -1.350822     -1.460037
  C      -2.585179     -0.773486     -0.277624
  C      -2.168678     -1.856027      0.726375
  C      -9.812705     -0.302154      9.832216
  C      -9.800757     -1.618082      9.062752
  C      -8.496051     -1.825871      8.328891
  O      -8.560334     -3.116383      7.652561
  C      -7.475511     -3.441985      6.925700
  O      -6.480926     -2.725161      6.805349
  N      -7.631128     -4.657082      6.374294
  C      -6.598460     -5.266169      5.568119
  C      -6.760842     -5.142663      4.021525
  C      -7.902233     -6.092721      3.584098
  C      -8.533824     -5.709745      2.242380
  C      -9.270352     -4.357438      2.352791
  C      -8.640630     -3.461481      3.438780
  C      -7.133589     -3.704132      3.555628
  C      -1.117679      3.825665      7.068648
  C      -1.653090      2.442807      7.323452
  C      -1.012715      1.420699      6.392131
  O      -1.563151      0.131111      6.727631
  C      -1.141484     -0.907492      5.954615
  O      -0.385938     -0.831021      4.991484
  N      -1.698422     -2.074964      6.406753
  C      -1.311471     -3.340931      5.797364
  C      -1.983318     -4.642819      6.362385
  C      -3.015398     -4.410407      7.490834
  C      -2.357755     -4.183744      8.858126
  C      -1.617117     -5.444211      9.360740
  C      -1.226617     -6.356768      8.186621
  C      -0.830247     -5.527383      6.958719
  H      -0.969960      3.384389      3.804135
  H      -0.803277      3.604894      2.032385
  H      -1.202083      1.956913      2.717790
  H      -3.178496      3.130158      1.719170
  H      -2.968872      4.486704      2.838868
  H      -4.736491      2.897069      3.589359
  H      -3.424098      3.018784      4.762786
  H      -3.408668     -1.124829      3.792414
  H      -4.864915     -1.123736      1.217858
  H      -5.130318     -2.331363      2.468908
  H      -4.239166     -4.355822      0.105600
  H      -5.229765     -2.910490      0.091496
  H      -4.290169     -3.222648     -2.134658
  H      -2.653591     -3.374630     -1.505621
  H      -2.938944     -1.119743     -2.429709
  H      -4.420183     -0.863960     -1.489373
  H      -3.162070      0.015210      0.244396
  H      -1.669926     -0.283555     -0.649109
  H      -1.446865     -2.527447      0.239722
  H      -1.657483     -1.403138      1.588660
  H      -9.674771      0.545731      9.162018
  H      -9.019775     -0.274949     10.575764
  H     -10.761285     -0.156338     10.359863
  H     -10.617690     -1.639602      8.339467
  H      -9.958508     -2.452100      9.751112
  H      -7.643939     -1.832466      9.023217
  H      -8.322683     -1.042959      7.576029
  H      -8.490362     -5.147455      6.578457
  H      -6.533432     -6.336441      5.818284
  H      -5.655106     -4.802324      5.868476
  H      -7.571187     -7.141307      3.608796
  H      -8.683874     -6.019281      4.358776
  H      -9.223942     -6.500300      1.910437
  H      -7.754066     -5.642066      1.465766
  H      -9.243360     -3.843829      1.377055
  H     -10.333823     -4.526515      2.586323
  H      -9.123754     -3.641258      4.412687
  H      -8.816106     -2.399652      3.206098
  H      -6.674474     -2.949751      4.210071
  H      -6.689695     -3.569175      2.554135
  H      -1.584811      4.560181      7.754041
  H      -1.321572      4.138893      6.037053
  H      -0.035684      3.864287      7.219085
  H      -1.465024      2.159881      8.364166
  H      -2.738029      2.427497      7.185780
  H       0.073324      1.382432      6.521559
  H      -1.219130      1.621439      5.334734
  H      -3.377471     -2.695385      5.433928
  H      -0.217904     -3.439864      5.859651
  H      -1.511737     -3.273218      4.715718
  H      -3.709536     -3.598666      7.232074
  H      -3.643446     -5.309748      7.546117
  H      -1.646768     -3.350593      8.786886
  H      -3.119130     -3.874222      9.582048
  H      -2.250182     -6.004497     10.071455
  H      -0.711223     -5.145272      9.919109
  H      -2.067890     -7.026234      7.952860
  H      -0.389739     -7.011174      8.474166
  H      -0.401747     -6.144091      6.154048
  H      -0.019822     -4.848476      7.273694
  N      -4.218299     -2.981282      4.922041
  H      -5.045704     -2.787711      5.481163
  H      -2.310219     -2.005162      7.215804
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.720205017468
  N      -2.924688     -3.776716      2.122965
  C      -1.932524     -4.633899      1.458223
  C      -1.680826     -5.914450      2.236682
  N      -2.927383     -6.397208      2.870702
  C      -3.987130     -6.825121      1.936953
  C      -5.311807     -6.758472      2.665961
  N      -5.396078     -5.519112      3.463679
  Mo     -3.762628     -4.473591      3.768603
  N      -2.599838     -5.330143      5.185907
  C      -2.841863     -6.768345      5.300167
  C      -2.629985     -7.404389      3.924809
  H      -3.867483     -6.979721      5.659973
  H      -2.154163     -7.237307      6.017201
  H      -3.272864     -8.286830      3.793612
  H      -1.585359     -7.733977      3.806006
  H      -6.116489     -6.811915      1.920725
  H      -5.431759     -7.635016      3.325603
  H      -3.998586     -6.127801      1.088900
  H      -3.796656     -7.839957      1.545892
  H      -0.964244     -4.116206      1.345860
  H      -2.279929     -4.867546      0.435337
  H      -0.986694     -5.718070      3.063243
  H      -1.234216     -6.688283      1.587698
  C      -1.273757      2.986056      2.766266
  C      -2.754643      3.347449      2.684679
  C      -3.615176      2.683682      3.761367
  O      -3.466720      1.229519      3.811422
  C      -4.072570      0.546716      2.803132
  O      -4.779055      1.061629      1.934964
  N      -3.764729     -0.784371      2.904497
  C      -4.369875     -1.719072      1.985529
  C      -3.400728     -2.656278      1.231641
  C      -4.205424     -3.245472      0.019557
  C      -3.642722     -2.834725     -1.348326
  C      -3.463229     -1.313714     -1.450894
  C      -2.634022     -0.743863     -0.275322
  C      -2.202024     -1.825967      0.726642
  C      -9.889487     -0.312049      9.875606
  C      -9.874961     -1.634988      9.083342
  C      -8.555063     -1.818773      8.355988
  O      -8.602585     -3.115864      7.654926
  C      -7.495342     -3.434040      6.930986
  O      -6.502366     -2.652216      6.824571
  N      -7.636690     -4.679797      6.366443
  C      -6.595567     -5.278843      5.566030
  C      -6.754750     -5.157439      4.019108
  C      -7.891931     -6.113745      3.575996
  C      -8.520865     -5.731135      2.235743
  C      -9.263632     -4.382745      2.347367
  C      -8.643756     -3.489021      3.433883
  C      -7.137443     -3.724050      3.554530
  C      -1.063665      3.877327      7.038357
  C      -1.638491      2.472310      7.313378
  C      -1.001194      1.440807      6.404531
  O      -1.574752      0.150472      6.737936
  C      -1.155582     -0.883412      5.965046
  O      -0.392008     -0.805889      5.014349
  N      -1.714545     -2.053131      6.412130
  C      -1.320170     -3.324446      5.806508
  C      -1.985444     -4.642950      6.368128
  C      -3.027302     -4.431185      7.502819
  C      -2.379043     -4.200597      8.873739
  C      -1.626066     -5.457699      9.357542
  C      -1.219917     -6.361352      8.181364
  C      -0.828956     -5.518692      6.963181
  H      -0.826909      3.307929      3.731441
  H      -0.711008      3.479491      1.951265
  H      -1.120377      1.885170      2.671753
  H      -3.158678      3.089252      1.689251
  H      -2.891541      4.444363      2.801053
  H      -4.678647      2.924599      3.614851
  H      -3.307420      3.001306      4.770591
  H      -3.384551     -1.118845      3.746408
  H      -4.896905     -1.105976      1.244991
  H      -5.144328     -2.327179      2.478686
  H      -4.249199     -4.344880      0.097694
  H      -5.254319     -2.903441      0.096817
  H      -4.315394     -3.192325     -2.144882
  H      -2.672291     -3.336239     -1.519197
  H      -2.988606     -1.065492     -2.408996
  H      -4.452797     -0.839278     -1.472497
  H      -3.209434      0.023627      0.243426
  H      -1.732650     -0.243954     -0.653932
  H      -1.476359     -2.486380      0.236005
  H      -1.691228     -1.371236      1.590131
  H      -9.755764      0.565843      9.208738
  H      -9.076594     -0.288634     10.635457
  H     -10.847099     -0.186860     10.403686
  H     -10.707391     -1.651420      8.344780
  H     -10.030173     -2.497346      9.768222
  H      -7.698216     -1.834509      9.064313
  H      -8.380262     -1.010007      7.616351
  H      -8.500763     -5.194452      6.562455
  H      -6.529087     -6.349109      5.820224
  H      -5.648607     -4.809415      5.873785
  H      -7.557359     -7.157819      3.598098
  H      -8.677479     -6.045568      4.347203
  H      -9.205805     -6.521904      1.900368
  H      -7.738882     -5.658686      1.463209
  H      -9.236393     -3.867603      1.377206
  H     -10.324322     -4.555541      2.576444
  H      -9.128858     -3.672953      4.402850
  H      -8.824148     -2.428959      3.202400
  H      -6.686844     -2.975476      4.208786
  H      -6.693460     -3.585409      2.559421
  H      -1.528186      4.619303      7.702406
  H      -1.252965      4.195099      5.987166
  H       0.036466      3.918202      7.208501
  H      -1.463100      2.181190      8.378335
  H      -2.744331      2.458587      7.154405
  H       0.085159      1.393632      6.551254
  H      -1.193311      1.644772      5.346619
  H      -3.387964     -2.687482      5.426053
  H      -0.227019     -3.418574      5.870972
  H      -1.516938     -3.257675      4.723654
  H      -3.728940     -3.631359      7.257723
  H      -3.646935     -5.348499      7.547029
  H      -1.673631     -3.349113      8.814963
  H      -3.148059     -3.907191      9.604629
  H      -2.252882     -6.031271     10.057761
  H      -0.731899     -5.152311      9.915914
  H      -2.053700     -7.042969      7.938784
  H      -0.377427     -7.006422      8.464878
  H      -0.387073     -6.131422      6.154915
  H      -0.027790     -4.829764      7.284298
  N      -4.232015     -2.985602      4.906527
  H      -5.077910     -2.793907      5.478094
  H      -2.319341     -1.987085      7.218808
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.719563174896
  N      -2.935438     -3.767379      2.124472
  C      -1.945457     -4.619630      1.447609
  C      -1.685188     -5.903763      2.222968
  N      -2.928132     -6.389915      2.864914
  C      -3.990726     -6.818769      1.936958
  C      -5.314717     -6.755078      2.673105
  N      -5.397564     -5.515862      3.472196
  Mo     -3.764721     -4.467873      3.774557
  N      -2.596925     -5.326359      5.186916
  C      -2.833612     -6.766128      5.294465
  C      -2.626212     -7.398406      3.915906
  H      -3.857643     -6.980219      5.657558
  H      -2.142769     -7.235588      6.006695
  H      -3.269128     -8.278922      3.783956
  H      -1.583199     -7.727960      3.792980
  H      -6.125188     -6.810060      1.930845
  H      -5.429484     -7.634604      3.334997
  H      -4.006147     -6.119993      1.089624
  H      -3.799191     -7.833294      1.544717
  H      -0.978810     -4.098587      1.329403
  H      -2.302191     -4.850155      0.425745
  H      -0.985127     -5.707466      3.045060
  H      -1.242608     -6.677013      1.569139
  C      -1.197773      2.904680      2.736196
  C      -2.712816      3.301061      2.730417
  C      -3.536215      2.664325      3.841655
  O      -3.397349      1.214328      3.868724
  C      -4.040761      0.565280      2.849474
  O      -4.743681      1.108537      1.987167
  N      -3.769228     -0.776031      2.916625
  C      -4.386635     -1.711707      2.000344
  C      -3.421146     -2.647063      1.237942
  C      -4.236429     -3.235780      0.032926
  C      -3.692109     -2.823363     -1.333497
  C      -3.508796     -1.305705     -1.430408
  C      -2.666484     -0.740168     -0.276474
  C      -2.226724     -1.820211      0.718812
  C      -9.894354     -0.294432      9.749587
  C      -9.870276     -1.624996      9.013612
  C      -8.546426     -1.828721      8.304731
  O      -8.587328     -3.108135      7.654837
  C      -7.479163     -3.466607      6.939314
  O      -6.481870     -2.800843      6.798375
  N      -7.618094     -4.682153      6.381596
  C      -6.579490     -5.284677      5.578130
  C      -6.751452     -5.160499      4.032810
  C      -7.883292     -6.120920      3.593607
  C      -8.519488     -5.739092      2.257150
  C      -9.269919     -4.396917      2.374517
  C      -8.649701     -3.501580      3.460840
  C      -7.140935     -3.727835      3.573819
  C      -1.113810      3.898357      7.057726
  C      -1.675331      2.481399      7.312280
  C      -1.024655      1.455706      6.416883
  O      -1.594869      0.149664      6.743727
  C      -1.163527     -0.875296      5.974947
  O      -0.390633     -0.787854      5.035537
  N      -1.722937     -2.047814      6.414046
  C      -1.324277     -3.317492      5.804170
  C      -1.982805     -4.636678      6.365444
  C      -3.020272     -4.423727      7.496646
  C      -2.370036     -4.189561      8.858066
  C      -1.610989     -5.444573      9.336521
  C      -1.203074     -6.346868      8.168749
  C      -0.823303     -5.507319      6.957604
  H      -0.685336      3.219316      3.672236
  H      -0.668722      3.371646      1.907706
  H      -1.056781      1.831194      2.642817
  H      -3.182143      3.041725      1.754202
  H      -2.826999      4.388358      2.848227
  H      -4.615967      2.926836      3.731940
  H      -3.186055      2.975321      4.847152
  H      -3.377481     -1.133731      3.784274
  H      -4.920315     -1.100104      1.261612
  H      -5.154277     -2.319362      2.503676
  H      -4.279575     -4.329183      0.102439
  H      -5.277179     -2.896357      0.122102
  H      -4.375334     -3.177292     -2.121483
  H      -2.728743     -3.324589     -1.517976
  H      -3.052944     -1.055778     -2.381289
  H      -4.486832     -0.834685     -1.434406
  H      -3.229564      0.024732      0.246179
  H      -1.772313     -0.244563     -0.669131
  H      -1.509972     -2.480422      0.219369
  H      -1.706585     -1.367903      1.573123
  H      -9.747175      0.546174      9.053949
  H      -9.101283     -0.239724     10.511815
  H     -10.856751     -0.152041     10.259282
  H     -10.684009     -1.669428      8.276331
  H     -10.038502     -2.449472      9.721933
  H      -7.714314     -1.821360      9.001353
  H      -8.356496     -1.067983      7.548838
  H      -8.477045     -5.177468      6.580977
  H      -6.501826     -6.353575      5.831406
  H      -5.638002     -4.808198      5.877542
  H      -7.542122     -7.162923      3.611110
  H      -8.664644     -6.059744      4.368949
  H      -9.200827     -6.533273      1.922740
  H      -7.741099     -5.661139      1.482152
  H      -9.249657     -3.879441      1.405733
  H     -10.328389     -4.578200      2.607266
  H      -9.127417     -3.692089      4.431280
  H      -8.837972     -2.442943      3.233492
  H      -6.691777     -2.974754      4.229468
  H      -6.700129     -3.582226      2.577171
  H      -1.588258      4.633110      7.708428
  H      -1.279867      4.222892      6.020985
  H      -0.029617      3.939946      7.246745
  H      -1.516209      2.188038      8.366478
  H      -2.767588      2.463370      7.136429
  H       0.072291      1.414731      6.574083
  H      -1.214808      1.670607      5.351869
  H      -3.397752     -2.684801      5.430942
  H      -0.230075     -3.407446      5.866994
  H      -1.523944     -3.248265      4.720515
  H      -3.725409     -3.622166      7.251968
  H      -3.634231     -5.338170      7.541503
  H      -1.671835     -3.340584      8.797279
  H      -3.138108     -3.894539      9.587815
  H      -2.225623     -6.016205     10.029511
  H      -0.724516     -5.138637      9.887958
  H      -2.026859     -7.026882      7.930216
  H      -0.357651     -6.989691      8.451197
  H      -0.383005     -6.115905      6.159745
  H      -0.033769     -4.820816      7.271602
  N      -4.232383     -2.984121      4.919499
  H      -5.064361     -2.795250      5.480764
  H      -2.324622     -1.981064      7.217891
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.721916947487
  N      -2.926245     -3.773425      2.115251
  C      -1.939689     -4.629630      1.444151
  C      -1.689749     -5.912811      2.219802
  N      -2.935610     -6.394369      2.857982
  C      -3.997708     -6.821278      1.930369
  C      -5.324426     -6.755146      2.668931
  N      -5.404482     -5.516308      3.467906
  Mo     -3.766750     -4.468953      3.765368
  N      -2.602021     -5.331466      5.180477
  C      -2.847384     -6.769400      5.286384
  C      -2.641452     -7.403583      3.909099
  H      -3.869492     -6.977855      5.648622
  H      -2.161847     -7.243876      5.993750
  H      -3.288352     -8.280257      3.775267
  H      -1.603074     -7.738227      3.791840
  H      -6.135015     -6.807932      1.927547
  H      -5.441012     -7.634782      3.331971
  H      -4.011442     -6.123808      1.082316
  H      -3.810100     -7.836367      1.539150
  H      -0.973110     -4.116328      1.330811
  H      -2.292078     -4.858478      0.423483
  H      -0.991298     -5.718658      3.044659
  H      -1.247921     -6.688046      1.567897
  C      -1.296511      2.992101      2.808024
  C      -2.784235      3.328406      2.742311
  C      -3.635069      2.668780      3.807894
  O      -3.469982      1.229848      3.854682
  C      -4.057840      0.552177      2.827972
  O      -4.724201      1.067675      1.946486
  N      -3.779759     -0.779782      2.898794
  C      -4.361513     -1.716428      1.979278
  C      -3.395798     -2.655718      1.229920
  C      -4.212767     -3.240139      0.024927
  C      -3.663705     -2.837440     -1.345117
  C      -3.474653     -1.321929     -1.452755
  C      -2.613104     -0.754060     -0.274691
  C      -2.186989     -1.843260      0.719569
  C      -9.837548     -0.283325      9.782174
  C      -9.813496     -1.613898      9.024723
  C      -8.498870     -1.806465      8.304085
  O      -8.554968     -3.107234      7.642197
  C      -7.473770     -3.424552      6.922146
  O      -6.490322     -2.704770      6.782116
  N      -7.624044     -4.673421      6.372631
  C      -6.583835     -5.277021      5.570535
  C      -6.755815     -5.158888      4.026649
  C      -7.887464     -6.121422      3.591949
  C      -8.527935     -5.746048      2.254212
  C      -9.279205     -4.404954      2.368827
  C      -8.655617     -3.503917      3.453048
  C      -7.145364     -3.727554      3.564501
  C      -1.103578      3.847164      7.069909
  C      -1.643339      2.457291      7.324107
  C      -1.008071      1.430226      6.408540
  O      -1.568475      0.134507      6.742861
  C      -1.147715     -0.897274      5.967029
  O      -0.384992     -0.814270      5.014082
  N      -1.710845     -2.066202      6.407832
  C      -1.316178     -3.331705      5.797403
  C      -1.984465     -4.639002      6.360135
  C      -3.027264     -4.408871      7.486352
  C      -2.377303     -4.172422      8.859774
  C      -1.631936     -5.428544      9.366965
  C      -1.224430     -6.343874      8.191701
  C      -0.825922     -5.512166      6.964159
  H      -0.850108      3.315921      3.744329
  H      -0.748572      3.484283      2.004279
  H      -1.135520      1.924416      2.718082
  H      -3.188624      3.058458      1.765558
  H      -2.923162      4.407784      2.851097
  H      -4.697857      2.894556      3.657174
  H      -3.338648      2.995817      4.809183
  H      -3.397432     -1.132248      3.813199
  H      -4.878230     -1.106015      1.229049
  H      -5.138318     -2.318501      2.478556
  H      -4.263664     -4.333773      0.104042
  H      -5.256216     -2.893000      0.107743
  H      -4.348075     -3.189954     -2.132583
  H      -2.700294     -3.346804     -1.524331
  H      -3.006503     -1.083694     -2.434410
  H      -4.479377     -0.830769     -1.459285
  H      -3.179855      0.041654      0.262361
  H      -1.698258     -0.269385     -0.657263
  H      -1.471725     -2.515688      0.221201
  H      -1.664790     -1.396597      1.578165
  H      -9.704917      0.568791      9.105813
  H      -9.040322     -0.243170     10.535322
  H     -10.792853     -0.146244     10.299320
  H     -10.635657     -1.649642      8.292147
  H      -9.964315     -2.452213      9.718996
  H      -7.636797     -1.795727      9.005552
  H      -8.335727     -1.019355      7.542337
  H      -8.475423     -5.179449      6.578554
  H      -6.505209     -6.346030      5.825569
  H      -5.646716     -4.799314      5.866014
  H      -7.544770     -7.165071      3.613270
  H      -8.667579     -6.058855      4.368060
  H      -9.209462     -6.544373      1.924493
  H      -7.751254     -5.668629      1.475949
  H      -9.261986     -3.891207      1.394895
  H     -10.339619     -4.586243      2.605793
  H      -9.132142     -3.690255      4.426210
  H      -8.843870     -2.446057      3.223261
  H      -6.691860     -2.968541      4.220543
  H      -6.706385     -3.585409      2.562070
  H      -1.567964      4.582284      7.741040
  H      -1.293351      4.163297      6.048801
  H      -0.030303      3.880612      7.229363
  H      -1.464097      2.175428      8.355206
  H      -2.719197      2.444133      7.178752
  H       0.085299      1.386282      6.541386
  H      -1.215351      1.639015      5.350127
  H      -3.392863     -2.692230      5.426904
  H      -0.222360     -3.426442      5.865738
  H      -1.512530     -3.266869      4.710055
  H      -3.725897     -3.597799      7.225313
  H      -3.652506     -5.312186      7.539722
  H      -1.668351     -3.332957      8.791279
  H      -3.148808     -3.864007      9.583032
  H      -2.268237     -5.991656     10.074699
  H      -0.729285     -5.119904      9.933134
  H      -2.059152     -7.023183      7.952590
  H      -0.381368     -6.990417      8.485772
  H      -0.384221     -6.126538      6.162515
  H      -0.024689     -4.824765      7.284841
  N      -4.224511     -2.983134      4.922121
  H      -5.072250     -2.781666      5.502374
  H      -2.316148     -1.998206      7.219875
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.720644069256
  N      -2.924221     -3.780559      2.124697
  C      -1.936770     -4.642394      1.462793
  C      -1.692300     -5.920106      2.238538
  N      -2.938722     -6.398783      2.870664
  C      -3.996581     -6.825805      1.936972
  C      -5.321695     -6.753210      2.664807
  N      -5.401786     -5.510809      3.459868
  Mo     -3.767177     -4.472529      3.767108
  N      -2.611272     -5.324371      5.188488
  C      -2.856636     -6.764290      5.300364
  C      -2.647382     -7.402851      3.924325
  H      -3.881132     -6.972521      5.660740
  H      -2.170661     -7.235793      6.013640
  H      -3.292612     -8.278837      3.791830
  H      -1.610349     -7.737391      3.807786
  H      -6.124685     -6.807023      1.919324
  H      -5.444469     -7.627754      3.324930
  H      -4.003911     -6.132414      1.089980
  H      -3.808512     -7.840833      1.547827
  H      -0.971590     -4.131137      1.353244
  H      -2.280900     -4.876664      0.443325
  H      -0.999867     -5.725257      3.065866
  H      -1.247495     -6.694177      1.589539
  C      -1.326832      3.044088      2.789562
  C      -2.787400      3.374936      2.669650
  C      -3.665039      2.698483      3.720442
  O      -3.501580      1.250142      3.786063
  C      -4.073464      0.544907      2.781698
  O      -4.755145      1.036236      1.904404
  N      -3.766075     -0.780098      2.894249
  C      -4.356490     -1.715714      1.976141
  C      -3.388839     -2.664407      1.230962
  C      -4.192169     -3.255348      0.022271
  C      -3.630218     -2.853993     -1.337733
  C      -3.436869     -1.339272     -1.441456
  C      -2.595227     -0.767156     -0.273889
  C      -2.179842     -1.848349      0.727623
  C      -9.845667     -0.384609      9.902085
  C      -9.843602     -1.673624      9.102200
  C      -8.535331     -1.872257      8.366039
  O      -8.593189     -3.133591      7.653392
  C      -7.493864     -3.430295      6.933775
  O      -6.500970     -2.652890      6.842970
  N      -7.639119     -4.658622      6.364378
  C      -6.601700     -5.262821      5.560397
  C      -6.759423     -5.143610      4.013123
  C      -7.898626     -6.098426      3.573334
  C      -8.526512     -5.720577      2.229264
  C      -9.265702     -4.369102      2.332905
  C      -8.643491     -3.469838      3.418274
  C      -7.136719     -3.709297      3.541858
  C      -1.031293      3.863850      7.042577
  C      -1.600221      2.468275      7.320167
  C      -0.973312      1.440133      6.391847
  O      -1.548754      0.151501      6.735236
  C      -1.144119     -0.890302      5.956133
  O      -0.385401     -0.824997      4.991873
  N      -1.714503     -2.053827      6.405921
  C      -1.325645     -3.327263      5.805442
  C      -1.997816     -4.635733      6.371176
  C      -3.039964     -4.407259      7.495479
  C      -2.393669     -4.174844      8.865165
  C      -1.651458     -5.432538      9.370156
  C      -1.246093     -6.345585      8.203502
  C      -0.847066     -5.514235      6.979211
  H      -0.926639      3.369471      3.755568
  H      -0.749247      3.551357      1.986787
  H      -1.158776      1.943917      2.698618
  H      -3.148135      3.113885      1.674851
  H      -2.942401      4.467386      2.782091
  H      -4.716392      2.919614      3.550482
  H      -3.389632      3.023806      4.725466
  H      -3.387026     -1.109918      3.748074
  H      -4.874992     -1.103493      1.227028
  H      -5.138210     -2.321565      2.470212
  H      -4.241118     -4.351423      0.099902
  H      -5.234475     -2.910484      0.096065
  H      -4.305027     -3.209470     -2.129218
  H      -2.668953     -3.360048     -1.507030
  H      -2.965828     -1.096437     -2.401264
  H      -4.423916     -0.858260     -1.458144
  H      -3.162282      0.017999      0.246259
  H      -1.684985     -0.280004     -0.655922
  H      -1.460813     -2.518887      0.242034
  H      -1.666184     -1.395564      1.587346
  H      -9.698777      0.479377      9.252861
  H      -9.048149     -0.382640     10.641543
  H     -10.797151     -0.251272     10.437324
  H     -10.659008     -1.669980      8.382062
  H     -10.013026     -2.519838      9.769915
  H      -7.695954     -1.912119      9.054105
  H      -8.345073     -1.078768      7.650490
  H      -8.502766     -5.162531      6.560930
  H      -6.541094     -6.333200      5.816451
  H      -5.654318     -4.799685      5.865719
  H      -7.564837     -7.144849      3.600402
  H      -8.683773     -6.025462      4.345135
  H      -9.213818     -6.512775      1.897158
  H      -7.743669     -5.653856      1.455777
  H      -9.234703     -3.858601      1.356689
  H     -10.329792     -4.538015      2.561917
  H      -9.130864     -3.648333      4.390293
  H      -8.820481     -2.409156      3.181670
  H      -6.684858     -2.955802      4.194781
  H      -6.688381     -3.575811      2.545488
  H      -1.490122      4.602947      7.724434
  H      -1.240936      4.185643      5.990818
  H       0.074978      3.900070      7.195489
  H      -1.408724      2.173073      8.379923
  H      -2.707959      2.459350      7.179407
  H       0.119567      1.391453      6.523032
  H      -1.180906      1.647492      5.329970
  H      -3.389321     -2.683093      5.424241
  H      -0.231870     -3.425610      5.871549
  H      -1.522082     -3.264593      4.721951
  H      -3.734056     -3.598723      7.236065
  H      -3.664596     -5.311479      7.546687
  H      -1.686451     -3.336785      8.798457
  H      -3.159316     -3.866819      9.585171
  H      -2.286498     -5.995956     10.074285
  H      -0.754360     -5.129487      9.934734
  H      -2.080206     -7.021214      7.963322
  H      -0.408605     -6.995259      8.497637
  H      -0.405716     -6.131853      6.181158
  H      -0.045336     -4.829589      7.298746
  N      -4.230883     -2.980147      4.909968
  H      -5.069251     -2.784250      5.478374
  H      -2.312065     -1.981098      7.226076
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.720079895249
  N      -2.931298     -3.775217      2.117078
  C      -1.939309     -4.626328      1.442464
  C      -1.675649     -5.907607      2.220368
  N      -2.917168     -6.396482      2.862842
  C      -3.980831     -6.828085      1.933643
  C      -5.305476     -6.768473      2.667823
  N      -5.391568     -5.530529      3.465156
  Mo     -3.756426     -4.479249      3.769154
  N      -2.586462     -5.331020      5.184891
  C      -2.816925     -6.772411      5.294252
  C      -2.611202     -7.404373      3.914775
  H      -3.839714     -6.991967      5.661339
  H      -2.120094     -7.239717      6.005612
  H      -3.252873     -8.287681      3.785089
  H      -1.567329     -7.731427      3.790681
  H      -6.112814     -6.824560      1.925179
  H      -5.419838     -7.646100      3.328105
  H      -3.997950     -6.128952      1.085617
  H      -3.787136     -7.841849      1.541855
  H      -0.972180     -4.102423      1.322881
  H      -2.295753     -4.860374      0.420369
  H      -0.974540     -5.708307      3.042775
  H      -1.231206     -6.679613      1.568025
  C      -1.232618      2.954898      2.772272
  C      -2.711845      3.341467      2.716249
  C      -3.555497      2.681634      3.809119
  O      -3.419780      1.221221      3.841200
  C      -4.056955      0.555265      2.830429
  O      -4.775038      1.100671      1.977474
  N      -3.761409     -0.787828      2.909215
  C      -4.381639     -1.718899      1.994347
  C      -3.419570     -2.655961      1.228841
  C      -4.238874     -3.247986      0.027216
  C      -3.701801     -2.824328     -1.348859
  C      -3.531409     -1.302562     -1.445437
  C      -2.675138     -0.741757     -0.287924
  C      -2.227318     -1.827807      0.704529
  C      -9.900993     -0.244561      9.790279
  C      -9.882132     -1.594988      9.037136
  C      -8.554623     -1.782482      8.322595
  O      -8.593159     -3.095476      7.658994
  C      -7.480033     -3.465137      6.937311
  O      -6.475693     -2.762169      6.813225
  N      -7.617879     -4.686347      6.375929
  C      -6.579737     -5.293765      5.574048
  C      -6.746773     -5.172227      4.026862
  C      -7.881737     -6.132470      3.589658
  C      -8.516592     -5.752694      2.250338
  C      -9.262809     -4.406049      2.361739
  C      -8.640268     -3.507697      3.446112
  C      -7.132348     -3.738092      3.561642
  C      -1.113172      3.859306      7.087815
  C      -1.665981      2.456620      7.331666
  C      -1.013855      1.434071      6.427832
  O      -1.575283      0.141676      6.743176
  C      -1.150807     -0.886641      5.968072
  O      -0.385801     -0.802828      5.019433
  N      -1.713522     -2.056205      6.408783
  C      -1.316724     -3.324479      5.800020
  C      -1.975387     -4.640334      6.363173
  C      -3.018593     -4.421456      7.488116
  C      -2.375702     -4.186499      8.856567
  C      -1.624951     -5.441467      9.348046
  C      -1.209610     -6.345906      8.180719
  C      -0.817810     -5.508445      6.965549
  H      -0.757933      3.272180      3.738953
  H      -0.681313      3.444766      1.945910
  H      -1.096294      1.843922      2.671031
  H      -3.144913      3.087712      1.721846
  H      -2.830935      4.445908      2.838905
  H      -4.618656      2.935155      3.685226
  H      -3.222460      2.991379      4.816225
  H      -3.365941     -1.128143      3.746246
  H      -4.917726     -1.106243      1.261688
  H      -5.148109     -2.326215      2.497166
  H      -4.272190     -4.348350      0.101073
  H      -5.290462     -2.914411      0.123231
  H      -4.387473     -3.179429     -2.134497
  H      -2.731683     -3.318593     -1.541184
  H      -3.082362     -1.044425     -2.412095
  H      -4.522094     -0.832451     -1.437171
  H      -3.232619      0.026100      0.242602
  H      -1.780171     -0.249357     -0.684916
  H      -1.509903     -2.488788      0.197036
  H      -1.700658     -1.377507      1.562710
  H      -9.765297      0.623868      9.087519
  H      -9.086904     -0.188486     10.565032
  H     -10.865408     -0.115833     10.306683
  H     -10.717238     -1.642583      8.286583
  H     -10.038555     -2.447540      9.754974
  H      -7.701417     -1.768038      9.039909
  H      -8.377208     -0.992106      7.553642
  H      -8.481085     -5.180295      6.575787
  H      -6.510066     -6.364324      5.829172
  H      -5.634047     -4.823644      5.875803
  H      -7.542996     -7.176159      3.610795
  H      -8.663372     -6.067337      4.364839
  H      -9.200137     -6.546698      1.917976
  H      -7.737005     -5.678717      1.475290
  H      -9.239811     -3.891621      1.388933
  H     -10.322798     -4.582534      2.594358
  H      -9.120338     -3.692924      4.418403
  H      -8.824323     -2.447451      3.214310
  H      -6.682336     -2.985234      4.215510
  H      -6.690192     -3.597047      2.564095
  H      -1.588761      4.594700      7.747058
  H      -1.286702      4.183117      6.053513
  H      -0.032645      3.897729      7.268840
  H      -1.504932      2.159615      8.381268
  H      -2.754212      2.444890      7.162245
  H       0.062122      1.388517      6.583250
  H      -1.194497      1.644540      5.377701
  H      -3.387002     -2.690513      5.424144
  H      -0.223800     -3.414870      5.861348
  H      -1.516375     -3.257616      4.720253
  H      -3.717288     -3.619719      7.235323
  H      -3.637921     -5.332593      7.533695
  H      -1.671913     -3.339974      8.797071
  H      -3.146801     -3.887877      9.579895
  H      -2.252411     -6.011544     10.041376
  H      -0.738003     -5.136169      9.910215
  H      -2.035719     -7.028515      7.936036
  H      -0.365766     -6.986944      8.471144
  H      -0.368120     -6.120897      6.166075
  H      -0.024848     -4.816204      7.288049
  N      -4.230530     -2.993563      4.908135
  H      -5.067150     -2.808794      5.470199
  H      -2.307069     -1.995166      7.226019
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.721299466136
  N      -2.932242     -3.765876      2.115497
  C      -1.942196     -4.616243      1.440111
  C      -1.680990     -5.901459      2.217070
  N      -2.925114     -6.390086      2.859321
  C      -3.986521     -6.822480      1.931859
  C      -5.313185     -6.761903      2.669503
  N      -5.398795     -5.523427      3.467585
  Mo     -3.763597     -4.470843      3.766723
  N      -2.596890     -5.329120      5.182641
  C      -2.828384     -6.768675      5.288787
  C      -2.621936     -7.400135      3.911158
  H      -3.848812     -6.985604      5.653998
  H      -2.135706     -7.236708      5.996448
  H      -3.265762     -8.283044      3.779369
  H      -1.578524     -7.729769      3.789022
  H      -6.124143     -6.818101      1.928139
  H      -5.427014     -7.641947      3.333181
  H      -4.003794     -6.123398      1.082927
  H      -3.793518     -7.837020      1.540448
  H      -0.976017     -4.094605      1.322084
  H      -2.298067     -4.846672      0.418375
  H      -0.980329     -5.703762      3.040321
  H      -1.237569     -6.676192      1.564328
  C      -1.238988      2.944239      2.777716
  C      -2.744918      3.299036      2.758002
  C      -3.567953      2.649530      3.851495
  O      -3.414715      1.209303      3.879040
  C      -4.052757      0.559805      2.853392
  O      -4.751777      1.108611      1.989172
  N      -3.780717     -0.778687      2.904193
  C      -4.379938     -1.714070      1.987989
  C      -3.415977     -2.647347      1.231470
  C      -4.236835     -3.234279      0.030061
  C      -3.702550     -2.815690     -1.343945
  C      -3.524749     -1.295870     -1.440783
  C      -2.657532     -0.735307     -0.277954
  C      -2.217791     -1.824687      0.712160
  C      -9.848216     -0.267170      9.748521
  C      -9.814369     -1.599504      9.003162
  C      -8.499068     -1.801911      8.286568
  O      -8.552536     -3.100465      7.635764
  C      -7.467425     -3.442776      6.910857
  O      -6.484988     -2.759783      6.753950
  N      -7.618190     -4.684081      6.366972
  C      -6.575936     -5.287586      5.569897
  C      -6.750910     -5.172913      4.026562
  C      -7.877259     -6.140747      3.591945
  C      -8.519699     -5.767081      2.256194
  C      -9.277755     -4.430590      2.372617
  C      -8.659670     -3.529892      3.456508
  C      -7.149303     -3.744793      3.566985
  C      -1.091069      3.878368      7.061340
  C      -1.647857      2.471275      7.323582
  C      -1.007174      1.443163      6.417208
  O      -1.578383      0.139710      6.750628
  C      -1.155392     -0.884917      5.978878
  O      -0.385094     -0.795096      5.042544
  N      -1.724829     -2.053834      6.409563
  C      -1.323144     -3.320897      5.803621
  C      -1.988520     -4.634547      6.363566
  C      -3.039988     -4.414796      7.487378
  C      -2.400477     -4.176997      8.865435
  C      -1.652149     -5.431437      9.364911
  C      -1.231314     -6.338958      8.189554
  C      -0.830757     -5.500945      6.969741
  H      -0.745088      3.270962      3.707059
  H      -0.714954      3.422114      1.957298
  H      -1.088806      1.877876      2.688866
  H      -3.195446      3.028474      1.785893
  H      -2.871068      4.379886      2.869737
  H      -4.642304      2.892320      3.733774
  H      -3.232116      2.968216      4.852263
  H      -3.374082     -1.145489      3.810255
  H      -4.905519     -1.105505      1.244741
  H      -5.148880     -2.315108      2.492903
  H      -4.277454     -4.329649      0.103203
  H      -5.282804     -2.896562      0.124372
  H      -4.392180     -3.167534     -2.128039
  H      -2.736445     -3.316257     -1.537834
  H      -3.074559     -1.044004     -2.416180
  H      -4.521620     -0.815133     -1.430412
  H      -3.214391      0.046809      0.260411
  H      -1.754887     -0.247566     -0.672039
  H      -1.504215     -2.489500      0.208626
  H      -1.692388     -1.377623      1.567185
  H      -9.712160      0.573728      9.067405
  H      -9.056274     -0.217997     10.501693
  H     -10.803425     -0.124697     10.262810
  H     -10.629449     -1.643199      8.269982
  H      -9.970777     -2.425340      9.703767
  H      -7.645511     -1.784997      8.987611
  H      -8.329678     -1.026203      7.517863
  H      -8.469613     -5.189756      6.572285
  H      -6.494106     -6.354791      5.826893
  H      -5.639719     -4.806887      5.865979
  H      -7.529565     -7.181385      3.611267
  H      -8.657459     -6.083282      4.367743
  H      -9.196743     -6.567181      1.926123
  H      -7.744172     -5.685588      1.478897
  H      -9.263157     -3.915382      1.402824
  H     -10.335009     -4.617434      2.608161
  H      -9.133529     -3.721207      4.426732
  H      -8.854532     -2.474075      3.229097
  H      -6.700804     -2.985901      4.224112
  H      -6.711613     -3.596513      2.566957
  H      -1.558942      4.611511      7.725187
  H      -1.273479      4.199786      6.026734
  H      -0.005060      3.918057      7.234356
  H      -1.474378      2.185205      8.373553
  H      -2.738625      2.452531      7.163256
  H       0.094674      1.400200      6.563769
  H      -1.207022      1.656447      5.349385
  H      -3.405766     -2.686285      5.417923
  H      -0.229422     -3.413400      5.875315
  H      -1.515728     -3.256037      4.715392
  H      -3.740544     -3.609055      7.230535
  H      -3.662299     -5.327846      7.532000
  H      -1.692596     -3.327878      8.807222
  H      -3.179960     -3.876646      9.589021
  H      -2.287129     -6.001719     10.061614
  H      -0.760435     -5.121583      9.934838
  H      -2.060199     -7.023774      7.941420
  H      -0.387341     -6.980401      8.484872
  H      -0.379787     -6.111515      6.170021
  H      -0.037089     -4.808764      7.294963
  N      -4.233426     -2.986015      4.911747
  H      -5.080599     -2.790971      5.487519
  H      -2.319949     -1.989608      7.219650
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.718817420630
  N      -2.930413     -3.774206      2.124745
  C      -1.942176     -4.635220      1.462531
  C      -1.696296     -5.911838      2.238772
  N      -2.941592     -6.392515      2.871080
  C      -3.997128     -6.821013      1.938721
  C      -5.322771     -6.748689      2.667683
  N      -5.404569     -5.503342      3.461730
  Mo     -3.771745     -4.466955      3.767520
  N      -2.617395     -5.316117      5.191123
  C      -2.859436     -6.756119      5.300705
  C      -2.650086     -7.394603      3.924664
  H      -3.881383     -6.966460      5.661903
  H      -2.173288     -7.226205      6.010430
  H      -3.294265     -8.269498      3.792381
  H      -1.613913     -7.728932      3.808655
  H      -6.126668     -6.804137      1.920838
  H      -5.443867     -7.624620      3.329789
  H      -4.005181     -6.129381      1.091667
  H      -3.807841     -7.836179      1.550027
  H      -0.979605     -4.124151      1.352984
  H      -2.286250     -4.870480      0.444200
  H      -1.005093     -5.715346      3.065087
  H      -1.249599     -6.685886      1.590002
  C      -1.296589      3.015457      2.783580
  C      -2.776725      3.347186      2.674110
  C      -3.658209      2.685857      3.719518
  O      -3.496880      1.248697      3.785254
  C      -4.060865      0.547554      2.780567
  O      -4.720708      1.016963      1.897580
  N      -3.771876     -0.767234      2.890712
  C      -4.356390     -1.705457      1.973222
  C      -3.393505     -2.660762      1.231801
  C      -4.202482     -3.248932      0.027654
  C      -3.652337     -2.845396     -1.328892
  C      -3.457084     -1.333422     -1.424503
  C      -2.600025     -0.768076     -0.267812
  C      -2.183730     -1.852723      0.723880
  C      -9.821697     -0.417858      9.875837
  C      -9.826928     -1.720020      9.087822
  C      -8.515646     -1.902744      8.348117
  O      -8.576683     -3.157652      7.645668
  C      -7.487975     -3.431711      6.932050
  O      -6.503285     -2.659354      6.835717
  N      -7.637914     -4.657952      6.366149
  C      -6.601671     -5.255786      5.559301
  C      -6.762154     -5.140321      4.013967
  C      -7.894614     -6.102150      3.574846
  C      -8.525148     -5.730814      2.230425
  C      -9.273666     -4.384672      2.333457
  C      -8.657880     -3.480265      3.417845
  C      -7.149454     -3.710024      3.541340
  C      -1.007785      3.868956      7.053295
  C      -1.574964      2.492810      7.312470
  C      -0.960741      1.447733      6.404540
  O      -1.543622      0.166745      6.741225
  C      -1.146901     -0.877604      5.963783
  O      -0.384623     -0.816166      5.001211
  N      -1.729405     -2.038762      6.408426
  C      -1.337669     -3.315495      5.809689
  C      -2.009460     -4.624126      6.375473
  C      -3.054551     -4.392482      7.493900
  C      -2.411711     -4.159713      8.859805
  C      -1.668821     -5.417609      9.366289
  C      -1.257953     -6.331196      8.207955
  C      -0.861577     -5.499906      6.990218
  H      -0.893431      3.335121      3.731013
  H      -0.721931      3.508550      1.991229
  H      -1.122986      1.948281      2.696498
  H      -3.139247      3.084679      1.687605
  H      -2.932711      4.423988      2.785485
  H      -4.716193      2.914630      3.544466
  H      -3.386438      3.009880      4.725605
  H      -3.388161     -1.108466      3.776643
  H      -4.868923     -1.092318      1.217239
  H      -5.142958     -2.307731      2.467694
  H      -4.249639     -4.339848      0.099381
  H      -5.238982     -2.906438      0.108644
  H      -4.333999     -3.195925     -2.115521
  H      -2.695209     -3.351120     -1.507395
  H      -2.999403     -1.087402     -2.383583
  H      -4.440621     -0.851332     -1.425089
  H      -3.156859      0.024350      0.260569
  H      -1.688465     -0.288685     -0.658416
  H      -1.474010     -2.525163      0.231829
  H      -1.662441     -1.406942      1.576832
  H      -9.688975      0.452647      9.216736
  H      -9.007766     -0.406346     10.615580
  H     -10.774478     -0.293588     10.413759
  H     -10.658600     -1.725920      8.368514
  H      -9.980901     -2.572747      9.762897
  H      -7.662330     -1.938227      9.025053
  H      -8.340020     -1.106568      7.633643
  H      -8.497105     -5.166397      6.568309
  H      -6.535250     -6.324272      5.817390
  H      -5.658236     -4.785068      5.860514
  H      -7.553098     -7.146644      3.602946
  H      -8.680141     -6.033775      4.347043
  H      -9.206483     -6.528544      1.898926
  H      -7.742793     -5.659152      1.457000
  H      -9.246852     -3.875676      1.357408
  H     -10.336443     -4.560141      2.563678
  H      -9.143256     -3.660641      4.390601
  H      -8.842373     -2.421435      3.180114
  H      -6.703052     -2.952939      4.193128
  H      -6.703054     -3.575291      2.545485
  H      -1.458114      4.619857      7.714984
  H      -1.192260      4.179371      6.031721
  H       0.063322      3.887171      7.212902
  H      -1.403579      2.211313      8.341763
  H      -2.648873      2.500134      7.167199
  H       0.123597      1.385541      6.540064
  H      -1.158674      1.650257      5.350656
  H      -3.405729     -2.671049      5.419692
  H      -0.242921     -3.414695      5.879549
  H      -1.530475     -3.254744      4.721206
  H      -3.748589     -3.579900      7.233026
  H      -3.677924     -5.294001      7.543582
  H      -1.708126     -3.325052      8.793301
  H      -3.177765     -3.848419      9.575884
  H      -2.300400     -5.979264     10.064967
  H      -0.777625     -5.115246      9.930108
  H      -2.083403     -7.006912      7.968136
  H      -0.418818     -6.978400      8.504406
  H      -0.416398     -6.112904      6.202269
  H      -0.071094     -4.817785      7.310301
  N      -4.236797     -2.972571      4.910803
  H      -5.064891     -2.770875      5.474688
  H      -2.317561     -1.959695      7.230548
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.721282286576
  N      -2.927558     -3.781905      2.115079
  C      -1.937641     -4.636488      1.443170
  C      -1.679292     -5.914001      2.220541
  N      -2.920058     -6.399914      2.860850
  C      -3.982796     -6.830666      1.931026
  C      -5.307866     -6.769063      2.665103
  N      -5.392660     -5.529985      3.461241
  Mo     -3.756589     -4.482774      3.766232
  N      -2.589691     -5.333591      5.184615
  C      -2.822092     -6.774914      5.291118
  C      -2.617811     -7.406735      3.910948
  H      -3.843476     -6.994111      5.658981
  H      -2.126251     -7.244697      5.998497
  H      -3.260186     -8.285550      3.779921
  H      -1.577875     -7.736110      3.788756
  H      -6.114480     -6.824715      1.921496
  H      -5.423471     -7.645706      3.325627
  H      -3.998590     -6.133689      1.083040
  H      -3.790871     -7.844520      1.540159
  H      -0.971220     -4.118212      1.325966
  H      -2.291791     -4.871075      0.421793
  H      -0.979908     -5.716234      3.043299
  H      -1.235329     -6.685189      1.568686
  C      -1.293259      3.028037      2.791368
  C      -2.759745      3.382125      2.701800
  C      -3.619088      2.703182      3.773920
  O      -3.464255      1.242907      3.814677
  C      -4.062690      0.550677      2.806956
  O      -4.761073      1.061550      1.945233
  N      -3.758701     -0.785529      2.899003
  C      -4.364864     -1.718120      1.982937
  C      -3.405452     -2.664459      1.225020
  C      -4.228015     -3.256651      0.025509
  C      -3.691929     -2.842489     -1.351866
  C      -3.513601     -1.323549     -1.453297
  C      -2.640253     -0.760132     -0.291726
  C      -2.203071     -1.849141      0.701282
  C      -9.915737     -0.293052      9.834446
  C      -9.892474     -1.608508      9.053571
  C      -8.572036     -1.803801      8.345867
  O      -8.608078     -3.099715      7.657695
  C      -7.491592     -3.437794      6.945310
  O      -6.487015     -2.685471      6.846421
  N      -7.624543     -4.677047      6.371900
  C      -6.585000     -5.286949      5.569833
  C      -6.748153     -5.167825      4.021776
  C      -7.885085     -6.127703      3.585749
  C      -8.518497     -5.751195      2.243581
  C      -9.261945     -4.402148      2.349231
  C      -8.638519     -3.499986      3.432530
  C      -7.129912     -3.733071      3.551167
  C      -1.039365      3.849365      7.087672
  C      -1.602476      2.452000      7.352453
  C      -0.970721      1.431520      6.417146
  O      -1.542955      0.140017      6.753762
  C      -1.137841     -0.896754      5.963799
  O      -0.381124     -0.826384      4.994927
  N      -1.708400     -2.062203      6.407430
  C      -1.316146     -3.330864      5.798561
  C      -1.978454     -4.640450      6.364748
  C      -3.023760     -4.411531      7.484816
  C      -2.382846     -4.175372      8.856722
  C      -1.639894     -5.430661      9.363501
  C      -1.222495     -6.341939      8.197890
  C      -0.822651     -5.508182      6.976835
  H      -0.861609      3.349999      3.759128
  H      -0.727544      3.534079      1.975421
  H      -1.136384      1.918451      2.692306
  H      -3.152682      3.124965      1.706687
  H      -2.901458      4.483116      2.821593
  H      -4.674369      2.935906      3.628176
  H      -3.316839      3.017808      4.780829
  H      -3.370138     -1.112365      3.739621
  H      -4.892218     -1.103882      1.243005
  H      -5.139385     -2.323533      2.483949
  H      -4.265635     -4.355623      0.103908
  H      -5.277859     -2.918673      0.119842
  H      -4.381739     -3.196109     -2.135652
  H      -2.725403     -3.343469     -1.542979
  H      -3.064267     -1.072986     -2.433855
  H      -4.513299     -0.843442     -1.441424
  H      -3.192478      0.029392      0.244162
  H      -1.731860     -0.279500     -0.690963
  H      -1.490549     -2.520645      0.194198
  H      -1.670683     -1.401085      1.559670
  H      -9.765930      0.567506      9.168253
  H      -9.131503     -0.266708     10.597197
  H     -10.874149     -0.156290     10.346213
  H     -10.699932     -1.628167      8.313249
  H     -10.061582     -2.454728      9.735699
  H      -7.737897     -1.811721      9.059468
  H      -8.383980     -1.013883      7.604575
  H      -8.488188     -5.176083      6.570076
  H      -6.518941     -6.358568      5.827422
  H      -5.638432     -4.818565      5.870585
  H      -7.547803     -7.172626      3.610464
  H      -8.667424     -6.059424      4.360445
  H      -9.203681     -6.546245      1.913279
  H      -7.737303     -5.680626      1.467815
  H      -9.236149     -3.891421      1.371655
  H     -10.324960     -4.574989      2.581917
  H      -9.121648     -3.680544      4.407035
  H      -8.819520     -2.439203      3.196764
  H      -6.679265     -2.977878      4.204458
  H      -6.684579     -3.596786      2.552087
  H      -1.500665      4.585201      7.773012
  H      -1.244305      4.179704      6.039993
  H       0.065709      3.879609      7.241054
  H      -1.412659      2.148492      8.410453
  H      -2.710819      2.446966      7.212107
  H       0.127356      1.381522      6.545748
  H      -1.180983      1.648815      5.353807
  H      -3.382039     -2.692171      5.423938
  H      -0.223263     -3.424074      5.860175
  H      -1.516194     -3.267481      4.718472
  H      -3.717344     -3.604973      7.223019
  H      -3.647655     -5.314310      7.535066
  H      -1.675511     -3.335782      8.793045
  H      -3.153694     -3.869232      9.574369
  H      -2.277218     -5.996063     10.061809
  H      -0.747953     -5.123908      9.933186
  H      -2.050346     -7.024821      7.952894
  H      -0.379649     -6.983395      8.496046
  H      -0.369018     -6.123275      6.179083
  H      -0.027865     -4.814082      7.303418
  N      -4.228625     -2.994525      4.908786
  H      -5.079313     -2.802407      5.484555
  H      -2.296856     -1.998929      7.239316
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.719863277132
  N      -2.934950     -3.766406      2.114610
  C      -1.943091     -4.615499      1.443200
  C      -1.678450     -5.899690      2.219391
  N      -2.921704     -6.391447      2.859844
  C      -3.981134     -6.827911      1.931093
  C      -5.307846     -6.768154      2.664657
  N      -5.396069     -5.529046      3.460798
  Mo     -3.763601     -4.473462      3.763208
  N      -2.598268     -5.323449      5.181492
  C      -2.823942     -6.765351      5.290282
  C      -2.616352     -7.398742      3.913594
  H      -3.844218     -6.985419      5.656905
  H      -2.127708     -7.229863      5.999417
  H      -3.258522     -8.284220      3.782825
  H      -1.573057     -7.726789      3.790735
  H      -6.115292     -6.827421      1.922907
  H      -5.422019     -7.646559      3.327225
  H      -3.997580     -6.129918      1.082254
  H      -3.785383     -7.842113      1.540501
  H      -0.980507     -4.090105      1.326285
  H      -2.294758     -4.849548      0.424073
  H      -0.980197     -5.698488      3.044054
  H      -1.231440     -6.673961      1.567945
  C      -1.211648      2.931430      2.777460
  C      -2.706490      3.297901      2.751071
  C      -3.530919      2.656656      3.852010
  O      -3.384034      1.210974      3.880701
  C      -4.049042      0.573705      2.856444
  O      -4.773694      1.168622      2.007026
  N      -3.774010     -0.782812      2.897031
  C      -4.388613     -1.716207      1.985631
  C      -3.422651     -2.649575      1.227280
  C      -4.237770     -3.241934      0.026391
  C      -3.705254     -2.813823     -1.343201
  C      -3.530934     -1.292796     -1.432859
  C      -2.665516     -0.733367     -0.281751
  C      -2.226716     -1.822539      0.706802
  C      -9.839992     -0.288342      9.790589
  C      -9.811506     -1.621136      9.040958
  C      -8.490661     -1.808988      8.309440
  O      -8.549430     -3.098739      7.645218
  C      -7.466311     -3.450022      6.904618
  O      -6.477188     -2.777141      6.743867
  N      -7.621867     -4.679801      6.358111
  C      -6.577987     -5.288658      5.563659
  C      -6.749548     -5.175141      4.018758
  C      -7.879359     -6.140126      3.587692
  C      -8.520519     -5.767935      2.251612
  C      -9.273586     -4.429004      2.364142
  C      -8.651820     -3.527429      3.445138
  C      -7.142277     -3.746486      3.555793
  C      -1.113477      3.884727      7.045046
  C      -1.665657      2.474147      7.305237
  C      -1.019444      1.443713      6.412072
  O      -1.581996      0.144954      6.738482
  C      -1.158359     -0.878521      5.971528
  O      -0.390165     -0.786673      5.037891
  N      -1.731740     -2.045811      6.400351
  C      -1.328667     -3.314160      5.802795
  C      -1.995675     -4.627661      6.364867
  C      -3.052683     -4.409855      7.486276
  C      -2.421083     -4.171780      8.869959
  C      -1.676099     -5.425475      9.372555
  C      -1.246486     -6.330089      8.196126
  C      -0.838993     -5.491235      6.976188
  H      -0.718394      3.262476      3.718126
  H      -0.679701      3.404150      1.948998
  H      -1.071475      1.844824      2.693896
  H      -3.158441      3.026878      1.776421
  H      -2.823970      4.386059      2.856925
  H      -4.601561      2.905506      3.740431
  H      -3.188193      2.977534      4.849413
  H      -3.359340     -1.145581      3.764304
  H      -4.920895     -1.107368      1.248836
  H      -5.154077     -2.318928      2.494059
  H      -4.270274     -4.340164      0.094365
  H      -5.285621     -2.912976      0.120733
  H      -4.391724     -3.167033     -2.126423
  H      -2.739839     -3.307322     -1.538560
  H      -3.088428     -1.033273     -2.400084
  H      -4.519068     -0.819961     -1.416531
  H      -3.215415      0.042138      0.251955
  H      -1.767703     -0.246415     -0.678539
  H      -1.513029     -2.485053      0.203535
  H      -1.700834     -1.374724      1.562126
  H      -9.714596      0.570734      9.102673
  H      -9.024861     -0.237559     10.543310
  H     -10.802073     -0.163845     10.315779
  H     -10.645109     -1.666558      8.307312
  H      -9.961120     -2.460292      9.751827
  H      -7.626255     -1.800673      9.005209
  H      -8.322197     -1.019050      7.543812
  H      -8.474418     -5.182459      6.561178
  H      -6.503056     -6.356111      5.820490
  H      -5.638391     -4.814882      5.862862
  H      -7.535905     -7.181140      3.609931
  H      -8.658563     -6.077111      4.363709
  H      -9.200377     -6.566077      1.924159
  H      -7.745447     -5.691928      1.474071
  H      -9.257444     -3.916268      1.393186
  H     -10.330852     -4.612356      2.600136
  H      -9.126201     -3.714983      4.415097
  H      -8.843189     -2.471854      3.215333
  H      -6.690642     -2.985961      4.211375
  H      -6.702039     -3.601845      2.554917
  H      -1.585318      4.621441      7.697593
  H      -1.289870      4.196722      6.006699
  H      -0.031386      3.934784      7.224194
  H      -1.500797      2.193515      8.359880
  H      -2.753916      2.449543      7.137349
  H       0.062688      1.405846      6.567439
  H      -1.204227      1.645947      5.355308
  H      -3.409361     -2.680482      5.407074
  H      -0.234772     -3.405226      5.876432
  H      -1.519663     -3.252079      4.715881
  H      -3.750433     -3.606001      7.227017
  H      -3.675005     -5.326902      7.527964
  H      -1.711967     -3.319481      8.816475
  H      -3.204413     -3.871395      9.590028
  H      -2.316871     -5.998720     10.064921
  H      -0.788429     -5.116327      9.951530
  H      -2.076077     -7.016458      7.940746
  H      -0.405407     -6.972042      8.496127
  H      -0.380934     -6.103397      6.176536
  H      -0.044641     -4.794785      7.304733
  N      -4.240238     -2.986869      4.898807
  H      -5.075048     -2.794624      5.460980
  H      -2.316617     -1.984365      7.215568
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.721699922294
  N      -2.933805     -3.768465      2.119963
  C      -1.941331     -4.620203      1.448363
  C      -1.678423     -5.899069      2.227990
  N      -2.920834     -6.390849      2.869271
  C      -3.979481     -6.824892      1.940505
  C      -5.305752     -6.762313      2.676311
  N      -5.393024     -5.519204      3.470555
  Mo     -3.761603     -4.475150      3.771617
  N      -2.594729     -5.323300      5.192958
  C      -2.821312     -6.764001      5.301417
  C      -2.615580     -7.396591      3.922447
  H      -3.839900     -6.985082      5.670278
  H      -2.123246     -7.228828      6.007373
  H      -3.256893     -8.278791      3.793768
  H      -1.573023     -7.724391      3.798915
  H      -6.114242     -6.820911      1.932294
  H      -5.418859     -7.639908      3.341193
  H      -3.996306     -6.130013      1.091478
  H      -3.783989     -7.839067      1.550594
  H      -0.977399     -4.099366      1.327721
  H      -2.295788     -4.856740      0.428925
  H      -0.980784     -5.697156      3.050668
  H      -1.229690     -6.671272      1.576893
  C      -1.246616      2.974148      2.771843
  C      -2.741661      3.321747      2.711260
  C      -3.590163      2.657420      3.781702
  O      -3.435689      1.218913      3.823818
  C      -4.036954      0.542695      2.812601
  O      -4.712287      1.044707      1.933395
  N      -3.768387     -0.773520      2.904542
  C      -4.374337     -1.708228      1.991015
  C      -3.419049     -2.655293      1.233498
  C      -4.250756     -3.243402      0.038643
  C      -3.737006     -2.810028     -1.342456
  C      -3.572960     -1.289081     -1.426244
  C      -2.680591     -0.741380     -0.274447
  C      -2.225604     -1.836873      0.702013
  C      -9.855251     -0.264371      9.761598
  C      -9.832288     -1.609747      9.000503
  C      -8.523879     -1.833427      8.291446
  O      -8.570311     -3.142269      7.624749
  C      -7.472557     -3.477427      6.915550
  O      -6.488666     -2.763437      6.800363
  N      -7.618061     -4.686009      6.367671
  C      -6.579854     -5.282028      5.567225
  C      -6.748104     -5.170353      4.024321
  C      -7.868247     -6.144544      3.583402
  C      -8.502596     -5.776375      2.240023
  C      -9.267275     -4.438816      2.346569
  C      -8.662421     -3.532591      3.432709
  C      -7.153196     -3.746344      3.555567
  C      -1.032629      3.858428      7.116869
  C      -1.600189      2.468713      7.361969
  C      -0.969605      1.442904      6.440517
  O      -1.553754      0.153175      6.763530
  C      -1.151992     -0.875566      5.978487
  O      -0.387520     -0.797519      5.030480
  N      -1.732396     -2.039327      6.411039
  C      -1.330626     -3.311808      5.810860
  C      -1.994109     -4.627160      6.373506
  C      -3.039188     -4.400196      7.488967
  C      -2.400847     -4.168639      8.849555
  C      -1.654244     -5.426404      9.347502
  C      -1.236979     -6.333767      8.192743
  C      -0.845504     -5.497035      6.985357
  H      -0.794124      3.292160      3.716967
  H      -0.700321      3.462249      1.962905
  H      -1.084257      1.903579      2.675405
  H      -3.150729      3.065710      1.723143
  H      -2.887104      4.404869      2.837207
  H      -4.658268      2.899593      3.643168
  H      -3.278214      2.968993      4.789052
  H      -3.366446     -1.136836      3.787184
  H      -4.896696     -1.093944      1.245966
  H      -5.151306     -2.307171      2.490872
  H      -4.277805     -4.339717      0.106980
  H      -5.301909     -2.915609      0.149687
  H      -4.437281     -3.156793     -2.120339
  H      -2.766476     -3.301931     -1.556586
  H      -3.145730     -1.020338     -2.411723
  H      -4.575932     -0.813821     -1.385517
  H      -3.224121      0.040930      0.281456
  H      -1.782403     -0.260240     -0.685056
  H      -1.520566     -2.502037      0.181881
  H      -1.685132     -1.397818      1.552421
  H      -9.714044      0.577315      9.083243
  H      -9.070540     -0.226068     10.524431
  H     -10.801463     -0.102337     10.274783
  H     -10.642327     -1.642117      8.259715
  H      -9.989735     -2.439961      9.694487
  H      -7.680390     -1.829981      9.000336
  H      -8.349552     -1.058731      7.539619
  H      -8.476605     -5.184704      6.568676
  H      -6.505158     -6.349270      5.825632
  H      -5.640794     -4.803508      5.865863
  H      -7.512494     -7.185262      3.608144
  H      -8.654765     -6.088574      4.355039
  H      -9.173601     -6.580291      1.905775
  H      -7.721388     -5.693388      1.468604
  H      -9.247374     -3.926110      1.374608
  H     -10.326038     -4.626426      2.575770
  H      -9.143376     -3.720885      4.403183
  H      -8.859992     -2.476046      3.197697
  H      -6.717089     -2.990819      4.208440
  H      -6.712237     -3.601992      2.564214
  H      -1.495217      4.592157      7.789123
  H      -1.216493      4.193379      6.090618
  H       0.051789      3.875528      7.281835
  H      -1.428337      2.163676      8.398657
  H      -2.688140      2.477205      7.210186
  H       0.126951      1.378667      6.579756
  H      -1.168214      1.667823      5.381753
  H      -3.410029     -2.677667      5.416438
  H      -0.237324     -3.405556      5.879955
  H      -1.523644     -3.250780      4.724512
  H      -3.733629     -3.588255      7.233108
  H      -3.659652     -5.305358      7.534894
  H      -1.702033     -3.330744      8.787819
  H      -3.168447     -3.860963      9.563898
  H      -2.279521     -5.991553     10.037566
  H      -0.772221     -5.125335      9.908096
  H      -2.054175     -7.013397      7.950298
  H      -0.395106     -6.975519      8.486058
  H      -0.393649     -6.104269      6.200525
  H      -0.064901     -4.812233      7.307663
  N      -4.235925     -2.985431      4.912620
  H      -5.093547     -2.790788      5.501701
  H      -2.313788     -1.968393      7.239756
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.720178070972
  N      -2.930648     -3.773942      2.117916
  C      -1.938518     -4.627247      1.446554
  C      -1.680466     -5.904014      2.224647
  N      -2.921226     -6.391426      2.861282
  C      -3.979891     -6.823573      1.929876
  C      -5.305996     -6.763621      2.660112
  N      -5.396422     -5.522177      3.455030
  Mo     -3.762109     -4.474862      3.764399
  N      -2.600653     -5.323321      5.185895
  C      -2.828849     -6.765360      5.290031
  C      -2.620729     -7.396698      3.910671
  H      -3.848534     -6.988135      5.656524
  H      -2.133613     -7.233505      5.995820
  H      -3.261568     -8.274948      3.778191
  H      -1.580976     -7.725628      3.790609
  H      -6.110159     -6.821738      1.913896
  H      -5.420891     -7.640992      3.320949
  H      -3.994750     -6.127836      1.081934
  H      -3.786214     -7.837711      1.540014
  H      -0.972598     -4.107818      1.330056
  H      -2.292811     -4.862305      0.423530
  H      -0.983798     -5.704904      3.048397
  H      -1.233686     -6.674936      1.574268
  C      -1.272498      3.018175      2.776837
  C      -2.744006      3.374136      2.685986
  C      -3.610838      2.703258      3.747819
  O      -3.465379      1.249117      3.788255
  C      -4.052526      0.551904      2.783262
  O      -4.725752      1.027835      1.908549
  N      -3.763777     -0.771747      2.885560
  C      -4.360913     -1.708028      1.973596
  C      -3.404730     -2.660686      1.223976
  C      -4.225107     -3.257831      0.029940
  C      -3.693493     -2.845162     -1.340361
  C      -3.511998     -1.328773     -1.441482
  C      -2.632666     -0.764767     -0.295703
  C      -2.202194     -1.851340      0.695786
  C      -9.875713     -0.392143      9.872694
  C      -9.875206     -1.680389      9.086949
  C      -8.554012     -1.848421      8.359507
  O      -8.604984     -3.117215      7.666024
  C      -7.500143     -3.411441      6.950481
  O      -6.504573     -2.629049      6.847970
  N      -7.634134     -4.672527      6.369584
  C      -6.593448     -5.276493      5.562852
  C      -6.755783     -5.161688      4.013903
  C      -7.890036     -6.127034      3.579056
  C      -8.524499     -5.758001      2.235301
  C      -9.272542     -4.412039      2.335735
  C      -8.653001     -3.503255      3.416577
  C      -7.142758     -3.728841      3.538571
  C      -0.988080      3.874488      7.069860
  C      -1.563914      2.486379      7.340665
  C      -0.950686      1.448393      6.417502
  O      -1.537267      0.161479      6.760995
  C      -1.144243     -0.882637      5.971978
  O      -0.384433     -0.821055      5.002063
  N      -1.728797     -2.045048      6.412673
  C      -1.334021     -3.317712      5.808473
  C      -1.998664     -4.627613      6.372164
  C      -3.058058     -4.402525      7.485735
  C      -2.430121     -4.166433      8.871519
  C      -1.689963     -5.421289      9.382675
  C      -1.254088     -6.328580      8.214320
  C      -0.843844     -5.489514      6.996478
  H      -0.838891      3.336861      3.731691
  H      -0.704403      3.511673      1.971269
  H      -1.120260      1.929595      2.682330
  H      -3.135994      3.118339      1.695186
  H      -2.882136      4.466742      2.805612
  H      -4.665696      2.942978      3.595382
  H      -3.311290      3.014731      4.756802
  H      -3.370124     -1.098265      3.755606
  H      -4.880267     -1.097090      1.225027
  H      -5.139702     -2.308324      2.476498
  H      -4.257622     -4.354139      0.106150
  H      -5.269950     -2.925944      0.125254
  H      -4.383789     -3.198971     -2.120288
  H      -2.732691     -3.344516     -1.530990
  H      -3.072758     -1.078990     -2.413989
  H      -4.502129     -0.851905     -1.422739
  H      -3.173867      0.030880      0.235139
  H      -1.722542     -0.293102     -0.703757
  H      -1.498067     -2.523957      0.190625
  H      -1.667872     -1.405215      1.546660
  H      -9.728048      0.477085      9.208474
  H      -9.077649     -0.375557     10.623299
  H     -10.835110     -0.271577     10.400294
  H     -10.696024     -1.690350      8.360982
  H     -10.041163     -2.535532      9.762934
  H      -7.707841     -1.866999      9.056148
  H      -8.369521     -1.048642      7.625187
  H      -8.494053     -5.184610      6.573172
  H      -6.522651     -6.347212      5.824353
  H      -5.648549     -4.801358      5.861625
  H      -7.549776     -7.170004      3.606870
  H      -8.673281     -6.059228      4.353036
  H      -9.207029     -6.557116      1.907339
  H      -7.742818     -5.687153      1.459369
  H      -9.248296     -3.905397      1.356160
  H     -10.335448     -4.588044      2.568608
  H      -9.136628     -3.682592      4.391516
  H      -8.837804     -2.444056      3.177336
  H      -6.695128     -2.968027      4.192196
  H      -6.695187     -3.593509      2.537845
  H      -1.437776      4.622197      7.744587
  H      -1.184653      4.195704      6.031977
  H       0.103423      3.893470      7.224034
  H      -1.379287      2.194232      8.389402
  H      -2.658746      2.491461      7.200123
  H       0.146060      1.387841      6.545002
  H      -1.161617      1.659504      5.354217
  H      -3.399224     -2.676065      5.419363
  H      -0.239827     -3.412277      5.876580
  H      -1.527344     -3.255516      4.723335
  H      -3.751380     -3.596142      7.218917
  H      -3.682345     -5.307937      7.527646
  H      -1.719196     -3.321026      8.819081
  H      -3.213263     -3.863354      9.586609
  H      -2.336756     -5.992540     10.072853
  H      -0.803079     -5.111725      9.967434
  H      -2.077834     -7.016547      7.957387
  H      -0.410286     -6.966847      8.520536
  H      -0.376873     -6.100686      6.201339
  H      -0.055343     -4.789972      7.334062
  N      -4.240064     -2.984389      4.903136
  H      -5.060497     -2.794778      5.456622
  H      -2.303424     -1.976108      7.242556
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.720827056888
  N      -2.927502     -3.775557      2.114700
  C      -1.940418     -4.629229      1.446216
  C      -1.681489     -5.909065      2.219562
  N      -2.922277     -6.398845      2.858336
  C      -3.983714     -6.834681      1.930323
  C      -5.308582     -6.770362      2.665296
  N      -5.392111     -5.530246      3.460346
  Mo     -3.756067     -4.482430      3.761902
  N      -2.590364     -5.328936      5.181124
  C      -2.818405     -6.771907      5.287589
  C      -2.618686     -7.404838      3.908271
  H      -3.837260     -6.991840      5.659142
  H      -2.119077     -7.239170      5.990082
  H      -3.262934     -8.284135      3.778387
  H      -1.581133     -7.736232      3.782799
  H      -6.116842     -6.829473      1.923795
  H      -5.423804     -7.645788      3.328091
  H      -3.999341     -6.140384      1.081007
  H      -3.791248     -7.849240      1.541803
  H      -0.979339     -4.110954      1.330344
  H      -2.289584     -4.864206      0.429351
  H      -0.985433     -5.708562      3.043891
  H      -1.234723     -6.681435      1.568242
  C      -1.289903      3.041706      2.814113
  C      -2.777107      3.381265      2.770180
  C      -3.605822      2.696124      3.864397
  O      -3.424772      1.237838      3.882977
  C      -4.061727      0.577823      2.863553
  O      -4.789017      1.153348      2.026545
  N      -3.754740     -0.788770      2.902976
  C      -4.366313     -1.715217      1.983136
  C      -3.406910     -2.662068      1.226430
  C      -4.227552     -3.254411      0.029792
  C      -3.701262     -2.830839     -1.335756
  C      -3.516240     -1.314119     -1.422778
  C      -2.626410     -0.757638     -0.283631
  C      -2.200706     -1.852735      0.700000
  C      -9.922019     -0.296570      9.794070
  C      -9.871643     -1.630323      9.024456
  C      -8.540488     -1.832057      8.337909
  O      -8.577556     -3.105851      7.654336
  C      -7.476228     -3.419561      6.934252
  O      -6.478172     -2.696643      6.810238
  N      -7.615984     -4.666558      6.363035
  C      -6.574528     -5.279521      5.564969
  C      -6.746208     -5.170329      4.018386
  C      -7.878737     -6.137087      3.591926
  C      -8.520844     -5.767685      2.254864
  C      -9.271660     -4.426346      2.363106
  C      -8.647418     -3.519859      3.441192
  C      -7.136784     -3.741936      3.549650
  C      -1.017316      3.864514      7.000256
  C      -1.572952      2.473547      7.281371
  C      -0.955145      1.429022      6.379060
  O      -1.525163      0.145131      6.724019
  C      -1.128432     -0.896921      5.950372
  O      -0.370062     -0.828088      4.992788
  N      -1.714694     -2.054305      6.391869
  C      -1.319437     -3.325965      5.800254
  C      -1.990426     -4.634126      6.365164
  C      -3.042531     -4.409993      7.482057
  C      -2.412679     -4.178323      8.862261
  C      -1.678684     -5.435748      9.371292
  C      -1.251584     -6.341051      8.200928
  C      -0.839825     -5.502156      6.981652
  H      -0.839800      3.364330      3.771607
  H      -0.748602      3.551294      1.984061
  H      -1.118770      1.942868      2.714207
  H      -3.190955      3.122652      1.784632
  H      -2.925571      4.471888      2.891874
  H      -4.675586      2.924256      3.749101
  H      -3.285911      3.009462      4.867394
  H      -3.344547     -1.130434      3.735136
  H      -4.892529     -1.099162      1.244297
  H      -5.141490     -2.315312      2.490316
  H      -4.259448     -4.349857      0.094982
  H      -5.270118     -2.927616      0.127978
  H      -4.393693     -3.178906     -2.115284
  H      -2.744597     -3.328691     -1.533393
  H      -3.085870     -1.060844     -2.390910
  H      -4.498719     -0.837187     -1.392503
  H      -3.157549      0.039252      0.254764
  H      -1.715158     -0.291992     -0.690517
  H      -1.500294     -2.529291      0.191029
  H      -1.659558     -1.412438      1.553663
  H      -9.779146      0.567475      9.130474
  H      -9.141576     -0.261390     10.573879
  H     -10.893558     -0.159053     10.282566
  H     -10.674269     -1.659610      8.267367
  H     -10.037196     -2.476140      9.707502
  H      -7.714954     -1.843722      9.046891
  H      -8.348103     -1.048853      7.605901
  H      -8.475083     -5.170428      6.556634
  H      -6.508922     -6.348103      5.824947
  H      -5.630822     -4.812338      5.861217
  H      -7.535400     -7.178044      3.617189
  H      -8.657270     -6.070677      4.368628
  H      -9.203337     -6.566242      1.931235
  H      -7.745990     -5.695810      1.474541
  H      -9.255486     -3.916351      1.387514
  H     -10.331457     -4.607484      2.601613
  H      -9.122669     -3.702362      4.414787
  H      -8.836708     -2.463897      3.206530
  H      -6.682955     -2.979514      4.202514
  H      -6.695363     -3.602250      2.546891
  H      -1.468424      4.614742      7.661706
  H      -1.216599      4.159962      5.964622
  H       0.063730      3.905898      7.150235
  H      -1.389469      2.208166      8.330141
  H      -2.657394      2.456985      7.140526
  H       0.123273      1.382412      6.513458
  H      -1.155120      1.617820      5.324810
  H      -3.390027     -2.684950      5.405037
  H      -0.225761     -3.422024      5.871393
  H      -1.516196     -3.268230      4.716473
  H      -3.730999     -3.599753      7.220817
  H      -3.666731     -5.319822      7.525509
  H      -1.702833     -3.333715      8.807313
  H      -3.190384     -3.870603      9.575574
  H      -2.323851     -6.006408     10.062965
  H      -0.791410     -5.130999      9.953955
  H      -2.080596     -7.022757      7.944882
  H      -0.416668     -6.988172      8.505013
  H      -0.380851     -6.114707      6.187162
  H      -0.046701     -4.807504      7.311338
  N      -4.227767     -2.992743      4.896970
  H      -5.096571     -2.806707      5.495622
  H      -2.286990     -1.987178      7.230893
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.720836712919
  N      -2.935796     -3.767080      2.119631
  C      -1.942983     -4.616538      1.446786
  C      -1.675631     -5.897196      2.222840
  N      -2.917583     -6.391813      2.863545
  C      -3.975587     -6.827674      1.934067
  C      -5.302416     -6.767897      2.667787
  N      -5.391549     -5.526996      3.464774
  Mo     -3.761662     -4.477619      3.768934
  N      -2.595304     -5.324531      5.188634
  C      -2.815222     -6.767914      5.295487
  C      -2.609811     -7.399107      3.915806
  H      -3.833285     -6.992655      5.666005
  H      -2.113585     -7.230742      6.000823
  H      -3.250920     -8.282984      3.785997
  H      -1.567407     -7.726164      3.790080
  H      -6.108991     -6.827068      1.924580
  H      -5.415880     -7.646441      3.329997
  H      -3.992109     -6.131241      1.086388
  H      -3.777757     -7.841146      1.543388
  H      -0.983035     -4.091798      1.326864
  H      -2.295175     -4.852985      0.429893
  H      -0.978560     -5.694685      3.046751
  H      -1.226023     -6.669042      1.571066
  C      -1.222630      2.949661      2.775673
  C      -2.710326      3.294980      2.720059
  C      -3.549493      2.650327      3.799744
  O      -3.400732      1.214812      3.844654
  C      -4.043362      0.558684      2.836280
  O      -4.758780      1.110971      1.981044
  N      -3.762243     -0.777831      2.903425
  C      -4.383054     -1.709050      1.992211
  C      -3.425710     -2.653764      1.230986
  C      -4.257660     -3.246553      0.037246
  C      -3.751213     -2.805747     -1.348131
  C      -3.591581     -1.282716     -1.427705
  C      -2.687374     -0.736910     -0.279038
  C      -2.231462     -1.833866      0.697437
  C      -9.823170     -0.284653      9.761292
  C      -9.803064     -1.623951      9.015396
  C      -8.484125     -1.826948      8.287158
  O      -8.541605     -3.137601      7.631942
  C      -7.458304     -3.490072      6.901424
  O      -6.470331     -2.813456      6.759785
  N      -7.616342     -4.683799      6.361808
  C      -6.579387     -5.289119      5.562679
  C      -6.746335     -5.174280      4.018759
  C      -7.873183     -6.140192      3.583553
  C      -8.508944     -5.768040      2.243345
  C      -9.262998     -4.426828      2.350873
  C      -8.647500     -3.523944      3.433650
  C      -7.139066     -3.746476      3.551541
  C      -1.076156      3.874429      7.096248
  C      -1.634858      2.466530      7.352502
  C      -0.992680      1.446265      6.436077
  O      -1.564561      0.147502      6.757929
  C      -1.154696     -0.874353      5.977578
  O      -0.387830     -0.787659      5.036069
  N      -1.735548     -2.039841      6.403827
  C      -1.331599     -3.311478      5.809381
  C      -1.999169     -4.623374      6.374018
  C      -3.059261     -4.396417      7.486143
  C      -2.432114     -4.159677      8.864236
  C      -1.691066     -5.414110      9.376507
  C      -1.256115     -6.321038      8.211999
  C      -0.845824     -5.485564      6.997508
  H      -0.756327      3.284302      3.711416
  H      -0.681127      3.421942      1.959294
  H      -1.072922      1.874368      2.698035
  H      -3.133337      3.021972      1.746729
  H      -2.842198      4.375420      2.824576
  H      -4.614505      2.890788      3.670701
  H      -3.225009      2.973061      4.795327
  H      -3.342278     -1.139549      3.759069
  H      -4.911853     -1.094600      1.252963
  H      -5.154612     -2.310700      2.496423
  H      -4.278809     -4.345207      0.104420
  H      -5.313034     -2.925077      0.151528
  H      -4.454020     -3.152995     -2.124230
  H      -2.779216     -3.294795     -1.569590
  H      -3.172723     -1.008279     -2.425310
  H      -4.601221     -0.807656     -1.374376
  H      -3.224240      0.048399      0.278738
  H      -1.788799     -0.259742     -0.692643
  H      -1.526382     -2.500063      0.176866
  H      -1.688646     -1.394669      1.549441
  H      -9.694917      0.566931      9.070875
  H      -9.013663     -0.237663     10.514212
  H     -10.782230     -0.144799     10.285523
  H     -10.635428     -1.667140      8.283254
  H      -9.951587     -2.458977      9.726642
  H      -7.616362     -1.812144      8.991652
  H      -8.318179     -1.042506      7.515193
  H      -8.473773     -5.172847      6.563874
  H      -6.511197     -6.356324      5.818171
  H      -5.637660     -4.819572      5.863051
  H      -7.526534     -7.182214      3.607268
  H      -8.655834     -6.078119      4.357783
  H      -9.187060     -6.566722      1.912920
  H      -7.730382     -5.692396      1.469013
  H      -9.241936     -3.915347      1.378868
  H     -10.321689     -4.608321      2.582637
  H      -9.127142     -3.709257      4.403975
  H      -8.838041     -2.467124      3.199766
  H      -6.694038     -2.989826      4.204929
  H      -6.694831     -3.603904      2.557356
  H      -1.544957      4.603668      7.767370
  H      -1.266666      4.206181      6.055477
  H       0.020759      3.912328      7.263421
  H      -1.458432      2.165196      8.405570
  H      -2.735476      2.454667      7.196325
  H       0.101960      1.396248      6.582491
  H      -1.186521      1.669060      5.376315
  H      -3.412115     -2.677853      5.410835
  H      -0.237576     -3.403683      5.882060
  H      -1.522402     -3.251522      4.723227
  H      -3.752708     -3.586630      7.220589
  H      -3.683059     -5.304264      7.528489
  H      -1.727171     -3.319478      8.808907
  H      -3.212014     -3.851852      9.573703
  H      -2.333308     -5.980990     10.064168
  H      -0.808268     -5.108860      9.957364
  H      -2.078493     -7.005680      7.955773
  H      -0.414561     -6.961971      8.517606
  H      -0.380610     -6.095756      6.207570
  H      -0.059828     -4.791160      7.330538
  N      -4.241272     -2.989576      4.906628
  H      -5.066887     -2.805766      5.471917
  H      -2.308298     -1.975298      7.236018
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.719935142461
  N      -2.935223     -3.764310      2.112594
  C      -1.938310     -4.611035      1.436892
  C      -1.670188     -5.890510      2.220324
  N      -2.911128     -6.384895      2.862298
  C      -3.967708     -6.824914      1.931748
  C      -5.296157     -6.770851      2.663027
  N      -5.393316     -5.530026      3.455927
  Mo     -3.761151     -4.473152      3.763573
  N      -2.593266     -5.317775      5.188300
  C      -2.810456     -6.759398      5.294734
  C      -2.603274     -7.390572      3.915722
  H      -3.826590     -6.989044      5.665260
  H      -2.108623     -7.221904      5.999067
  H      -3.243151     -8.274967      3.786952
  H      -1.558318     -7.716687      3.792902
  H      -6.102110     -6.834059      1.916936
  H      -5.407216     -7.649598      3.327601
  H      -3.986534     -6.129362      1.079842
  H      -3.768810     -7.839950      1.544836
  H      -0.969488     -4.084001      1.316568
  H      -2.296631     -4.846491      0.409943
  H      -0.970258     -5.685812      3.043036
  H      -1.221077     -6.661886      1.570093
  C      -1.247300      2.981445      2.767017
  C      -2.735540      3.339944      2.717565
  C      -3.574905      2.653139      3.779315
  O      -3.435341      1.207331      3.791702
  C      -4.050185      0.529326      2.788414
  O      -4.727005      0.997001      1.913088
  N      -3.772767     -0.770393      2.877252
  C      -4.375661     -1.706748      1.974690
  C      -3.425597     -2.651225      1.225380
  C      -4.250212     -3.251419      0.038451
  C      -3.739119     -2.823171     -1.336558
  C      -3.569487     -1.302470     -1.425018
  C      -2.684477     -0.747763     -0.299284
  C      -2.239641     -1.830233      0.688018
  C      -9.820392     -0.287450      9.799943
  C      -9.819441     -1.598914      9.034596
  C      -8.511056     -1.806035      8.308507
  O      -8.570805     -3.103249      7.633982
  C      -7.483829     -3.436526      6.903701
  O      -6.504163     -2.695094      6.760759
  N      -7.626856     -4.693800      6.354103
  C      -6.583586     -5.290291      5.557852
  C      -6.752337     -5.185712      4.011148
  C      -7.871124     -6.167681      3.577484
  C      -8.514025     -5.806365      2.235198
  C      -9.282631     -4.471065      2.340330
  C      -8.674460     -3.556848      3.420659
  C      -7.162774     -3.761379      3.537429
  C      -0.996232      3.867499      7.132992
  C      -1.577004      2.482356      7.384002
  C      -0.954535      1.445267      6.470491
  O      -1.552757      0.159557      6.790650
  C      -1.157477     -0.869809      5.998769
  O      -0.387684     -0.794195      5.056600
  N      -1.751309     -2.032291      6.419429
  C      -1.342832     -3.303867      5.816307
  C      -2.004609     -4.619007      6.373235
  C      -3.064616     -4.400086      7.480358
  C      -2.440799     -4.161993      8.855607
  C      -1.696523     -5.417145      9.359989
  C      -1.256507     -6.319786      8.201073
  C      -0.853210     -5.477116      6.996590
  H      -0.776101      3.281752      3.727887
  H      -0.711828      3.491293      1.963436
  H      -1.093922      1.898368      2.645016
  H      -3.162650      3.097471      1.718307
  H      -2.871327      4.435650      2.861308
  H      -4.635680      2.899738      3.651005
  H      -3.252090      2.946927      4.793275
  H      -3.347589     -1.116097      3.785523
  H      -4.891295     -1.101878      1.223339
  H      -5.150184     -2.295375      2.484512
  H      -4.269648     -4.349852      0.108369
  H      -5.299034     -2.930686      0.148734
  H      -4.435066     -3.175764     -2.109790
  H      -2.775858     -3.314992     -1.545102
  H      -3.151175     -1.033794     -2.397155
  H      -4.555702     -0.832320     -1.384893
  H      -3.215733      0.033004      0.232144
  H      -1.792424     -0.271922     -0.720721
  H      -1.539845     -2.490703      0.179049
  H      -1.705366     -1.384021      1.527195
  H      -9.670208      0.560895      9.122184
  H      -9.031592     -0.260027     10.550500
  H     -10.771775     -0.142961     10.322640
  H     -10.631129     -1.623345      8.305920
  H      -9.989744     -2.430582      9.731126
  H      -7.669157     -1.812479      9.013808
  H      -8.321821     -1.026523      7.555629
  H      -8.480465     -5.206253      6.566776
  H      -6.494963     -6.357910      5.824944
  H      -5.648608     -4.798137      5.853782
  H      -7.513825     -7.207468      3.603656
  H      -8.654567     -6.112665      4.352142
  H      -9.185064     -6.614826      1.908139
  H      -7.736306     -5.722952      1.458211
  H      -9.268731     -3.962403      1.364282
  H     -10.340057     -4.662218      2.574789
  H      -9.150256     -3.744185      4.394934
  H      -8.876040     -2.500292      3.183572
  H      -6.725319     -2.999192      4.188374
  H      -6.724860     -3.617788      2.539606
  H      -1.448847      4.612997      7.801055
  H      -1.169171      4.195454      6.105220
  H       0.085610      3.875011      7.303301
  H      -1.412884      2.185567      8.424723
  H      -2.664714      2.495264      7.228317
  H       0.141192      1.372424      6.618174
  H      -1.141700      1.669227      5.409823
  H      -3.423023     -2.669055      5.408214
  H      -0.250541     -3.396910      5.892717
  H      -1.528858     -3.241316      4.729252
  H      -3.761024     -3.593724      7.218999
  H      -3.682175     -5.309728      7.519391
  H      -1.736903     -3.315327      8.804678
  H      -3.223219     -3.860856      9.567905
  H      -2.333656     -5.989753     10.041088
  H      -0.821372     -5.107683      9.936721
  H      -2.069905     -7.007343      7.945186
  H      -0.413812     -6.955573      8.505232
  H      -0.384059     -6.081486      6.209486
  H      -0.078613     -4.779769      7.332639
  N      -4.249343     -2.983704      4.895974
  H      -5.096630     -2.797081      5.472216
  H      -2.318930     -1.965470      7.249181
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.722395352500
  N      -2.927091     -3.781054      2.116026
  C      -1.939032     -4.637122      1.446577
  C      -1.680196     -5.912643      2.223019
  N      -2.919694     -6.399096      2.861516
  C      -3.979150     -6.834246      1.931849
  C      -5.304199     -6.769573      2.662662
  N      -5.390596     -5.528153      3.458065
  Mo     -3.756497     -4.482075      3.764082
  N      -2.594711     -5.326318      5.186701
  C      -2.819028     -6.769291      5.292178
  C      -2.617597     -7.402380      3.912417
  H      -3.837078     -6.992371      5.663833
  H      -2.118965     -7.234563      5.994860
  H      -3.261068     -8.279673      3.782896
  H      -1.580127     -7.733983      3.788389
  H      -6.110133     -6.828330      1.917716
  H      -5.420484     -7.645130      3.324099
  H      -3.992749     -6.141079      1.083103
  H      -3.786436     -7.848730      1.543803
  H      -0.977198     -4.119235      1.329949
  H      -2.289493     -4.874689      0.427986
  H      -0.985081     -5.712175      3.046795
  H      -1.234081     -6.684770      1.573084
  C      -1.266660      3.036256      2.795197
  C      -2.750440      3.378091      2.732130
  C      -3.599768      2.704893      3.813782
  O      -3.434864      1.247424      3.838662
  C      -4.053281      0.571250      2.830315
  O      -4.767196      1.097799      1.988630
  N      -3.744766     -0.779752      2.893275
  C      -4.357524     -1.710459      1.977240
  C      -3.404186     -2.667992      1.222328
  C      -4.236434     -3.260173      0.030345
  C      -3.722822     -2.837806     -1.346807
  C      -3.540565     -1.320920     -1.434347
  C      -2.626220     -0.768339     -0.292744
  C      -2.193948     -1.868839      0.688288
  C      -9.926454     -0.352241      9.839200
  C      -9.893399     -1.669701      9.053895
  C      -8.559205     -1.856955      8.364904
  O      -8.596656     -3.121273      7.667060
  C      -7.489594     -3.413093      6.953391
  O      -6.487769     -2.647170      6.854456
  N      -7.626498     -4.666323      6.365231
  C      -6.585482     -5.277305      5.562559
  C      -6.748352     -5.163847      4.013783
  C      -7.883090     -6.126175      3.581047
  C      -8.517815     -5.754760      2.239769
  C      -9.263126     -4.408674      2.342845
  C      -8.641160     -3.503099      3.422974
  C      -7.131831     -3.731820      3.541688
  C      -1.009979      3.875174      7.027078
  C      -1.562759      2.482413      7.314434
  C      -0.950310      1.445483      6.391946
  O      -1.520074      0.157269      6.745231
  C      -1.129153     -0.887158      5.960772
  O      -0.371156     -0.824776      4.991123
  N      -1.720087     -2.046619      6.400361
  C      -1.325643     -3.322748      5.804297
  C      -1.994555     -4.629479      6.372016
  C      -3.048503     -4.399627      7.484869
  C      -2.418575     -4.168357      8.863002
  C      -1.683383     -5.425512      9.374677
  C      -1.253795     -6.331535      8.212517
  C      -0.844224     -5.495437      6.997029
  H      -0.830077      3.360038      3.738549
  H      -0.707861      3.531228      1.978574
  H      -1.100457      1.955333      2.708535
  H      -3.151307      3.116575      1.753198
  H      -2.895479      4.461738      2.845220
  H      -4.666186      2.940461      3.681080
  H      -3.289382      3.015472      4.820866
  H      -3.336240     -1.111790      3.734020
  H      -4.880555     -1.093122      1.234017
  H      -5.136997     -2.309763      2.482953
  H      -4.267411     -4.354478      0.099820
  H      -5.281552     -2.931159      0.137928
  H      -4.425675     -3.183200     -2.123709
  H      -2.763286     -3.339558     -1.555485
  H      -3.119808     -1.069057     -2.418110
  H      -4.533715     -0.838716     -1.389577
  H      -3.149593      0.044602      0.256316
  H      -1.708363     -0.312577     -0.708893
  H      -1.499321     -2.553318      0.169740
  H      -1.640587     -1.432172      1.541880
  H      -9.771448      0.518057      9.182441
  H      -9.144164     -0.330582     10.618751
  H     -10.896772     -0.218717     10.331353
  H     -10.698471     -1.683666      8.299690
  H     -10.068080     -2.523752      9.724720
  H      -7.729895     -1.881310      9.074566
  H      -8.362460     -1.061566      7.642903
  H      -8.489281     -5.174242      6.558577
  H      -6.522541     -6.346859      5.822176
  H      -5.638864     -4.809818      5.860646
  H      -7.544230     -7.168881      3.607043
  H      -8.664813     -6.057175      4.355882
  H      -9.202107     -6.551381      1.913121
  H      -7.738369     -5.686607      1.462795
  H      -9.238680     -3.901014      1.365806
  H     -10.325181     -4.583492      2.576311
  H      -9.123617     -3.682924      4.396327
  H      -8.825011     -2.444996      3.186015
  H      -6.681356     -2.972292      4.195140
  H      -6.683336     -3.594902      2.542329
  H      -1.456711      4.619812      7.703865
  H      -1.225868      4.184143      5.990975
  H       0.081082      3.911067      7.162897
  H      -1.361708      2.205585      8.363432
  H      -2.656756      2.468899      7.188621
  H       0.143540      1.396379      6.509639
  H      -1.171398      1.647605      5.331346
  H      -3.391528     -2.678237      5.409436
  H      -0.231269     -3.419208      5.873248
  H      -1.522241     -3.264150      4.720054
  H      -3.736375     -3.588530      7.221028
  H      -3.674323     -5.302604      7.528060
  H      -1.708970     -3.330375      8.807307
  H      -3.195136     -3.858815      9.573474
  H      -2.327077     -5.992033     10.062715
  H      -0.799693     -5.123018      9.955707
  H      -2.077189     -7.011980      7.957543
  H      -0.415637     -6.975570      8.519312
  H      -0.382955     -6.106127      6.209128
  H      -0.057595     -4.803846      7.328675
  N      -4.232037     -2.991293      4.898535
  H      -5.063610     -2.802610      5.465109
  H      -2.281406     -1.977726      7.242262
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.721378180028
  N      -2.937893     -3.762069      2.118092
  C      -1.943939     -4.610290      1.450601
  C      -1.677515     -5.889371      2.226297
  N      -2.918209     -6.386746      2.864453
  C      -3.975289     -6.824430      1.934056
  C      -5.303155     -6.765358      2.665631
  N      -5.392808     -5.524302      3.458071
  Mo     -3.764416     -4.475285      3.765691
  N      -2.597926     -5.319232      5.186430
  C      -2.814258     -6.763323      5.293092
  C      -2.609510     -7.393973      3.913997
  H      -3.830862     -6.992048      5.665329
  H      -2.110350     -7.225268      5.995954
  H      -3.249208     -8.277524      3.783779
  H      -1.568407     -7.719779      3.789079
  H      -6.107652     -6.825607      1.921714
  H      -5.418127     -7.641902      3.328339
  H      -3.991854     -6.129042      1.086226
  H      -3.775941     -7.838282      1.545383
  H      -0.985149     -4.086140      1.332666
  H      -2.293615     -4.847290      0.434992
  H      -0.981389     -5.686078      3.049928
  H      -1.225792     -6.659637      1.574857
  C      -1.215800      2.968021      2.765773
  C      -2.702628      3.327216      2.710944
  C      -3.533221      2.673068      3.801573
  O      -3.378769      1.230944      3.840748
  C      -4.022558      0.573261      2.831360
  O      -4.734682      1.143974      1.981814
  N      -3.753275     -0.773929      2.896188
  C      -4.380926     -1.705272      1.987273
  C      -3.424886     -2.653458      1.227251
  C      -4.249530     -3.252971      0.035065
  C      -3.736816     -2.815521     -1.338394
  C      -3.571020     -1.296996     -1.424104
  C      -2.679431     -0.745686     -0.292987
  C      -2.234497     -1.830775      0.691519
  C      -9.811778     -0.371104      9.822963
  C      -9.809709     -1.681150      9.058680
  C      -8.496939     -1.872485      8.313353
  O      -8.558084     -3.170837      7.648271
  C      -7.472768     -3.492217      6.912023
  O      -6.483510     -2.777263      6.780544
  N      -7.622241     -4.686521      6.359207
  C      -6.582949     -5.286919      5.556038
  C      -6.748174     -5.170975      4.011842
  C      -7.874162     -6.138488      3.574625
  C      -8.508152     -5.766840      2.234194
  C      -9.263464     -4.426264      2.340541
  C      -8.650343     -3.522589      3.424071
  C      -7.141153     -3.744343      3.542688
  C      -1.025822      3.876109      7.051472
  C      -1.598517      2.480833      7.310783
  C      -0.963481      1.445341      6.412838
  O      -1.551200      0.159975      6.736048
  C      -1.155122     -0.874218      5.958432
  O      -0.388743     -0.803725      5.008407
  N      -1.745233     -2.031531      6.393635
  C      -1.340686     -3.302295      5.810250
  C      -2.010949     -4.612091      6.377237
  C      -3.088739     -4.385769      7.483190
  C      -2.479901     -4.146332      8.883265
  C      -1.749019     -5.401591      9.406630
  C      -1.289473     -6.307416      8.232104
  C      -0.857221     -5.465437      7.015543
  H      -0.743886      3.301919      3.719973
  H      -0.679171      3.456164      1.935722
  H      -1.062579      1.865296      2.671152
  H      -3.133846      3.059225      1.727127
  H      -2.836014      4.421452      2.827460
  H      -4.598447      2.910697      3.681598
  H      -3.201226      2.993206      4.794602
  H      -3.338819     -1.134814      3.726432
  H      -4.908884     -1.087900      1.249798
  H      -5.155995     -2.303469      2.495282
  H      -4.266478     -4.351374      0.101853
  H      -5.300058     -2.938230      0.142905
  H      -4.432968     -3.166740     -2.111411
  H      -2.772939     -3.300375     -1.550096
  H      -3.154439     -1.021820     -2.401786
  H      -4.562052     -0.831456     -1.378170
  H      -3.211143      0.036249      0.252023
  H      -1.786368     -0.270133     -0.713831
  H      -1.527511     -2.493426      0.181083
  H      -1.700414     -1.384513      1.538768
  H      -9.673912      0.479547      9.142301
  H      -9.003925     -0.342870     10.563066
  H     -10.763250     -0.234788     10.365791
  H     -10.641928     -1.706313      8.338980
  H      -9.963241     -2.520330      9.757212
  H      -7.624663     -1.863989      9.011686
  H      -8.333254     -1.081257      7.544107
  H      -8.477369     -5.187840      6.564338
  H      -6.513578     -6.356010      5.806939
  H      -5.640514     -4.816335      5.857905
  H      -7.526103     -7.179182      3.598946
  H      -8.658229     -6.077976      4.347092
  H      -9.185148     -6.565798      1.902596
  H      -7.727707     -5.690176      1.461286
  H      -9.241466     -3.914298      1.367396
  H     -10.323911     -4.608533      2.571230
  H      -9.131005     -3.707905      4.394462
  H      -8.841411     -2.466360      3.189666
  H      -6.697217     -2.987601      4.196706
  H      -6.696200     -3.602431      2.547960
  H      -1.490760      4.618613      7.707082
  H      -1.202218      4.196027      6.012613
  H       0.059378      3.904550      7.227841
  H      -1.436760      2.188484      8.360147
  H      -2.687121      2.480712      7.145388
  H       0.115646      1.383670      6.568924
  H      -1.141391      1.656536      5.357888
  H      -3.418021     -2.669076      5.400917
  H      -0.247718     -3.392383      5.885358
  H      -1.529512     -3.249337      4.726320
  H      -3.779337     -3.578464      7.208167
  H      -3.718537     -5.296890      7.517897
  H      -1.763788     -3.298354      8.841906
  H      -3.277051     -3.842500      9.589109
  H      -2.415146     -5.976332     10.087309
  H      -0.867815     -5.090716     10.013664
  H      -2.113592     -7.002794      7.957283
  H      -0.446528     -6.942591      8.548553
  H      -0.371486     -6.075041      6.219233
  H      -0.070833     -4.756015      7.367242
  N      -4.250802     -2.983970      4.895280
  H      -5.117322     -2.788737      5.482023
  H      -2.312555     -1.968466      7.238087
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.721531530723
  N      -2.939420     -3.767181      2.112690
  C      -1.942667     -4.608331      1.430874
  C      -1.663895     -5.890151      2.208085
  N      -2.901073     -6.392600      2.854576
  C      -3.958496     -6.833506      1.927638
  C      -5.286057     -6.785293      2.665036
  N      -5.384507     -5.545689      3.462185
  Mo     -3.755542     -4.484962      3.766331
  N      -2.579227     -5.330009      5.184788
  C      -2.788533     -6.773795      5.287091
  C      -2.585495     -7.400122      3.905014
  H      -3.801704     -7.008766      5.663286
  H      -2.079558     -7.234681      5.985875
  H      -3.224170     -8.286535      3.776504
  H      -1.540648     -7.723492      3.776179
  H      -6.093621     -6.848670      1.921830
  H      -5.391449     -7.667634      3.328123
  H      -3.982242     -6.135025      1.078382
  H      -3.755655     -7.846332      1.536129
  H      -0.981509     -4.077110      1.306865
  H      -2.302969     -4.843034      0.410406
  H      -0.961586     -5.684687      3.028567
  H      -1.213111     -6.658876      1.553027
  C      -1.231103      2.952419      2.798307
  C      -2.709601      3.305898      2.748055
  C      -3.551114      2.648039      3.824072
  O      -3.408916      1.206846      3.852757
  C      -4.049792      0.548216      2.840372
  O      -4.749189      1.087044      1.977016
  N      -3.775879     -0.782302      2.900141
  C      -4.390916     -1.712867      1.994852
  C      -3.440218     -2.651218      1.230510
  C      -4.277739     -3.244283      0.045595
  C      -3.788555     -2.796741     -1.337894
  C      -3.629679     -1.272432     -1.412417
  C      -2.714419     -0.730305     -0.285908
  C      -2.255384     -1.827874      0.686585
  C      -9.848704     -0.172606      9.705777
  C      -9.822374     -1.524161      8.967867
  C      -8.506306     -1.749861      8.266537
  O      -8.552366     -3.064204      7.616719
  C      -7.463051     -3.447946      6.894616
  O      -6.484089     -2.779143      6.737534
  N      -7.609506     -4.699894      6.357503
  C      -6.564304     -5.309513      5.567374
  C      -6.737800     -5.203714      4.022603
  C      -7.859723     -6.181180      3.593665
  C      -8.506777     -5.819634      2.254603
  C      -9.270399     -4.484467      2.362109
  C      -8.654119     -3.572007      3.440312
  C      -7.142963     -3.778772      3.552645
  C      -1.056671      3.861066      7.141638
  C      -1.616297      2.460586      7.392769
  C      -0.985304      1.436631      6.470541
  O      -1.560880      0.140952      6.788811
  C      -1.156737     -0.877060      5.996378
  O      -0.394264     -0.784609      5.056099
  N      -1.744658     -2.043686      6.411206
  C      -1.332295     -3.312548      5.808733
  C      -1.989430     -4.629718      6.367337
  C      -3.044333     -4.409303      7.474996
  C      -2.418577     -4.175500      8.844799
  C      -1.676343     -5.431433      9.347915
  C      -1.237941     -6.331143      8.188133
  C      -0.837026     -5.485394      6.986086
  H      -0.767104      3.273185      3.736308
  H      -0.686135      3.434878      1.988314
  H      -1.091244      1.878075      2.708430
  H      -3.131392      3.043102      1.770684
  H      -2.834321      4.390429      2.862478
  H      -4.612895      2.893414      3.698017
  H      -3.226745      2.960038      4.826148
  H      -3.337727     -1.139886      3.781991
  H      -4.919127     -1.102190      1.255640
  H      -5.157059     -2.308999      2.505138
  H      -4.287772     -4.343928      0.106105
  H      -5.330999     -2.930706      0.172796
  H      -4.496740     -3.143115     -2.106468
  H      -2.822544     -3.283418     -1.568069
  H      -3.230566     -0.992230     -2.402942
  H      -4.628576     -0.799686     -1.343254
  H      -3.235021      0.056783      0.268680
  H      -1.822800     -0.258834     -0.714522
  H      -1.559111     -2.490546      0.160753
  H      -1.706861     -1.389578      1.529281
  H      -9.702586      0.670255      9.005860
  H      -9.057867     -0.115621     10.476653
  H     -10.808655     -0.023969     10.213016
  H     -10.630403     -1.574249      8.218792
  H      -9.991679     -2.346443      9.685314
  H      -7.679857     -1.737811      8.980568
  H      -8.312067     -0.992575      7.505874
  H      -8.460226     -5.197699      6.567157
  H      -6.480193     -6.376306      5.833952
  H      -5.628760     -4.824640      5.860480
  H      -7.505252     -7.221052      3.618717
  H      -8.639003     -6.124287      4.371238
  H      -9.180865     -6.626112      1.930288
  H      -7.732577     -5.738720      1.475350
  H      -9.259256     -3.975991      1.386233
  H     -10.327107     -4.674051      2.600374
  H      -9.125848     -3.758531      4.414853
  H      -8.853819     -2.516921      3.204916
  H      -6.697738     -3.014175      4.206140
  H      -6.706183     -3.634992      2.550296
  H      -1.516293      4.593933      7.816260
  H      -1.247024      4.190223      6.110075
  H       0.031516      3.891566      7.303823
  H      -1.437858      2.162671      8.437336
  H      -2.708776      2.454333      7.243192
  H       0.108088      1.380652      6.612002
  H      -1.181822      1.659708      5.412976
  H      -3.417206     -2.683377      5.410892
  H      -0.238883     -3.400891      5.881262
  H      -1.522661     -3.249802      4.721206
  H      -3.737613     -3.600181      7.214654
  H      -3.663538     -5.317428      7.515936
  H      -1.717873     -3.333069      8.791050
  H      -3.194484     -3.872284      9.554496
  H      -2.313197     -6.003966     10.027304
  H      -0.801954     -5.126156      9.925949
  H      -2.050018     -7.018637      7.932590
  H      -0.395253     -6.966566      8.488520
  H      -0.367398     -6.086727      6.198247
  H      -0.063898     -4.786674      7.321312
  N      -4.243688     -3.000858      4.907020
  H      -5.072443     -2.812465      5.472034
  H      -2.303538     -1.983405      7.249386
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.720047229176
  N      -2.926044     -3.776625      2.117385
  C      -1.936287     -4.633405      1.447934
  C      -1.677631     -5.906832      2.229924
  N      -2.918165     -6.392173      2.869637
  C      -3.976836     -6.831226      1.938153
  C      -5.302456     -6.763607      2.665858
  N      -5.389534     -5.519250      3.456217
  Mo     -3.755551     -4.475051      3.766489
  N      -2.598169     -5.315875      5.194839
  C      -2.816680     -6.758552      5.303939
  C      -2.614923     -7.393795      3.924117
  H      -3.833370     -6.984987      5.677441
  H      -2.113563     -7.219136      6.007699
  H      -3.258161     -8.272594      3.797025
  H      -1.575288     -7.724705      3.799899
  H      -6.108411     -6.824673      1.918681
  H      -5.421092     -7.635464      3.330141
  H      -3.989190     -6.141347      1.085841
  H      -3.784305     -7.847014      1.554702
  H      -0.970470     -4.113962      1.329443
  H      -2.288066     -4.873475      0.424747
  H      -0.982285     -5.703946      3.053900
  H      -1.231462     -6.680409      1.582877
  C      -1.275652      3.056524      2.778267
  C      -2.767342      3.396616      2.728400
  C      -3.605858      2.689401      3.798439
  O      -3.441833      1.231160      3.799651
  C      -4.045576      0.544248      2.798426
  O      -4.745684      1.007904      1.948393
  N      -3.742578     -0.770648      2.885536
  C      -4.350438     -1.701885      1.973713
  C      -3.406272     -2.667407      1.221737
  C      -4.251540     -3.265079      0.039628
  C      -3.752358     -2.854623     -1.345782
  C      -3.564849     -1.339662     -1.438582
  C      -2.632135     -0.783928     -0.310191
  C      -2.195863     -1.875541      0.675611
  C      -9.922979     -0.422188      9.854730
  C      -9.887322     -1.721618      9.058278
  C      -8.546574     -1.885771      8.362712
  O      -8.584278     -3.144545      7.659278
  C      -7.483977     -3.416249      6.942476
  O      -6.489703     -2.635376      6.844620
  N      -7.627198     -4.661585      6.355720
  C      -6.588942     -5.265847      5.555664
  C      -6.750325     -5.155299      4.007031
  C      -7.881365     -6.121233      3.570173
  C      -8.511767     -5.751374      2.225363
  C      -9.262018     -4.405423      2.325391
  C      -8.647983     -3.498015      3.406943
  C      -7.139148     -3.724408      3.530723
  C      -0.927895      3.888156      7.036238
  C      -1.513576      2.503601      7.321955
  C      -0.907741      1.453607      6.410780
  O      -1.507216      0.169761      6.757837
  C      -1.127162     -0.875556      5.972692
  O      -0.361375     -0.820517      5.014422
  N      -1.730718     -2.030596      6.405921
  C      -1.333941     -3.312604      5.814079
  C      -2.007715     -4.616220      6.382820
  C      -3.067204     -4.380332      7.486217
  C      -2.443300     -4.157641      8.865920
  C      -1.719659     -5.420890      9.382766
  C      -1.284527     -6.322639      8.227750
  C      -0.865376     -5.482937      7.020925
  H      -0.826469      3.359038      3.735597
  H      -0.733400      3.576244      1.968314
  H      -1.099470      1.977309      2.658908
  H      -3.177870      3.157781      1.733703
  H      -2.923040      4.485296      2.875365
  H      -4.673683      2.926151      3.673483
  H      -3.287831      2.976750      4.816749
  H      -3.320535     -1.106616      3.759780
  H      -4.867317     -1.087830      1.224791
  H      -5.133834     -2.292826      2.480619
  H      -4.285784     -4.356767      0.115973
  H      -5.294429     -2.932957      0.155303
  H      -4.467459     -3.201657     -2.114533
  H      -2.794657     -3.361247     -1.564369
  H      -3.155890     -1.089878     -2.429586
  H      -4.558579     -0.855698     -1.381762
  H      -3.146163      0.033858      0.239679
  H      -1.715141     -0.334421     -0.743504
  H      -1.507619     -2.564029      0.160157
  H      -1.636041     -1.433249      1.519461
  H      -9.772925      0.455258      9.217100
  H      -9.132770     -0.413064     10.621279
  H     -10.895189     -0.299894     10.349315
  H     -10.705849     -1.723559      8.318002
  H     -10.053030     -2.587339      9.710114
  H      -7.699104     -1.913562      9.063363
  H      -8.362709     -1.074690      7.644021
  H      -8.489076     -5.177592      6.554801
  H      -6.523347     -6.333876      5.818616
  H      -5.644720     -4.793921      5.854861
  H      -7.538926     -7.164356      3.597231
  H      -8.667173     -6.054500      4.342145
  H      -9.192518     -6.550030      1.896091
  H      -7.728932     -5.681402      1.451396
  H      -9.234834     -3.898541      1.348947
  H     -10.323482     -4.581597      2.554886
  H      -9.133735     -3.678484      4.379194
  H      -8.834472     -2.439009      3.167968
  H      -6.696281     -2.965529      4.181908
  H      -6.688848     -3.587637      2.536042
  H      -1.368758      4.644464      7.704011
  H      -1.122635      4.197698      5.996848
  H       0.162119      3.907122      7.190328
  H      -1.331315      2.224447      8.374907
  H      -2.608095      2.505977      7.179747
  H       0.189318      1.389174      6.547208
  H      -1.109797      1.659403      5.343347
  H      -3.400658     -2.663187      5.402076
  H      -0.239171     -3.415458      5.886741
  H      -1.526471     -3.254943      4.729416
  H      -3.748289     -3.564467      7.218574
  H      -3.702221     -5.273124      7.524806
  H      -1.727025     -3.329895      8.814900
  H      -3.220616     -3.846540      9.571046
  H      -2.371878     -5.982212     10.059845
  H      -0.843241     -5.128011      9.969364
  H      -2.101890     -6.999622      7.967006
  H      -0.446304     -6.964547      8.540804
  H      -0.398763     -6.086596      6.239331
  H      -0.087253     -4.796949      7.362495
  N      -4.234897     -2.981526      4.889916
  H      -5.067411     -2.791948      5.453672
  H      -2.284090     -1.957231      7.248582
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.722090197296
  N      -2.937380     -3.760632      2.116691
  C      -1.939352     -4.605562      1.445941
  C      -1.667755     -5.885718      2.220679
  N      -2.905878     -6.386694      2.858922
  C      -3.963532     -6.825929      1.928632
  C      -5.292468     -6.774489      2.660024
  N      -5.391387     -5.535610      3.455551
  Mo     -3.760579     -4.480324      3.763813
  N      -2.589284     -5.323306      5.185773
  C      -2.798942     -6.767285      5.287521
  C      -2.594366     -7.394014      3.907080
  H      -3.813675     -7.001991      5.661400
  H      -2.091697     -7.228326      5.987413
  H      -3.233159     -8.277787      3.776475
  H      -1.552034     -7.718900      3.780919
  H      -6.096013     -6.836316      1.914476
  H      -5.403284     -7.653828      3.321312
  H      -3.982842     -6.127359      1.080870
  H      -3.761575     -7.838940      1.538242
  H      -0.979881     -4.077549      1.329312
  H      -2.289918     -4.840892      0.426794
  H      -0.971981     -5.681697      3.044447
  H      -1.214074     -6.653799      1.568971
  C      -1.191389      2.938753      2.768096
  C      -2.676054      3.304352      2.701219
  C      -3.523436      2.676591      3.786504
  O      -3.388062      1.233513      3.830014
  C      -4.036312      0.577034      2.826298
  O      -4.753565      1.131818      1.985762
  N      -3.754865     -0.772460      2.889897
  C      -4.380743     -1.704287      1.982284
  C      -3.425542     -2.649039      1.225214
  C      -4.240355     -3.247965      0.033708
  C      -3.728683     -2.795565     -1.333599
  C      -3.572342     -1.272679     -1.409370
  C      -2.683862     -0.729065     -0.284524
  C      -2.239966     -1.824019      0.694012
  C      -9.872707     -0.313001      9.845864
  C      -9.858751     -1.642736      9.066355
  C      -8.550224     -1.858356      8.351160
  O      -8.598192     -3.159463      7.668497
  C      -7.496401     -3.470915      6.935863
  O      -6.492927     -2.703918      6.824364
  N      -7.633787     -4.699696      6.360671
  C      -6.587895     -5.298512      5.557990
  C      -6.751013     -5.184177      4.011529
  C      -7.875907     -6.155676      3.575903
  C      -8.513121     -5.786748      2.235667
  C      -9.271528     -4.447916      2.341663
  C      -8.658629     -3.541218      3.423142
  C      -7.148088     -3.756753      3.542595
  C      -1.030167      3.864440      7.051821
  C      -1.583771      2.482756      7.333388
  C      -0.972301      1.446214      6.404358
  O      -1.544948      0.167334      6.753609
  C      -1.157191     -0.872195      5.966280
  O      -0.399893     -0.804297      5.000224
  N      -1.749088     -2.031610      6.401132
  C      -1.342815     -3.303778      5.809678
  C      -2.004556     -4.616426      6.374557
  C      -3.075023     -4.397003      7.482444
  C      -2.463895     -4.157262      8.872100
  C      -1.722757     -5.411498      9.380275
  C      -1.262164     -6.311541      8.210869
  C      -0.847830     -5.464696      7.004671
  H      -0.721882      3.282830      3.702454
  H      -0.637422      3.397927      1.947894
  H      -1.051374      1.854316      2.700892
  H      -3.105266      3.023753      1.733723
  H      -2.794276      4.388239      2.793717
  H      -4.584903      2.921945      3.654300
  H      -3.194767      3.001695      4.777627
  H      -3.337144     -1.111808      3.712505
  H      -4.907585     -1.090321      1.244475
  H      -5.151840     -2.301136      2.491634
  H      -4.243705     -4.350417      0.093271
  H      -5.293446     -2.943417      0.144136
  H      -4.417687     -3.144901     -2.108976
  H      -2.765305     -3.275570     -1.544656
  H      -3.164190     -0.990832     -2.378060
  H      -4.556960     -0.810490     -1.356400
  H      -3.208893      0.051973      0.253824
  H      -1.792984     -0.256815     -0.703048
  H      -1.535012     -2.483411      0.180390
  H      -1.708045     -1.384141      1.544409
  H      -9.716674      0.537546      9.170324
  H      -9.094167     -0.285509     10.613222
  H     -10.821387     -0.158525     10.363083
  H     -10.659601     -1.663424      8.320150
  H     -10.033115     -2.480054      9.758886
  H      -7.710500     -1.859804      9.069144
  H      -8.365632     -1.072566      7.592697
  H      -8.489616     -5.211842      6.563585
  H      -6.512941     -6.368615      5.811633
  H      -5.645357     -4.819377      5.858186
  H      -7.526989     -7.195401      3.599745
  H      -8.658487     -6.096186      4.350108
  H      -9.188973     -6.588626      1.905985
  H      -7.733624     -5.708662      1.460839
  H      -9.252372     -3.937030      1.367623
  H     -10.331068     -4.632786      2.573921
  H      -9.137799     -3.728128      4.394507
  H      -8.853084     -2.485072      3.189021
  H      -6.706534     -2.997559      4.196975
  H      -6.702821     -3.613254      2.546731
  H      -1.476981      4.609777      7.731443
  H      -1.244500      4.178294      6.020215
  H       0.060848      3.886635      7.181953
  H      -1.383194      2.199595      8.377333
  H      -2.678635      2.485012      7.212674
  H       0.122831      1.384082      6.515936
  H      -1.193413      1.653786      5.347294
  H      -3.416577     -2.670707      5.403411
  H      -0.250344     -3.391050      5.881341
  H      -1.532084     -3.247528      4.725163
  H      -3.769398     -3.591809      7.218629
  H      -3.696122     -5.312141      7.514896
  H      -1.756957     -3.304420      8.831601
  H      -3.258153     -3.858398      9.580805
  H      -2.375678     -5.991889     10.054531
  H      -0.849098     -5.098437      9.979379
  H      -2.075760     -7.009239      7.940633
  H      -0.416058     -6.942538      8.520503
  H      -0.362122     -6.068711      6.213372
  H      -0.074089     -4.754433      7.350949
  N      -4.254581     -2.992657      4.894283
  H      -5.095514     -2.799612      5.455916
  H      -2.298568     -1.970345      7.249742
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.719884054793
  N      -2.939745     -3.771040      2.113577
  C      -1.947955     -4.617937      1.440477
  C      -1.676246     -5.894472      2.218862
  N      -2.913542     -6.391987      2.861965
  C      -3.968654     -6.833721      1.934160
  C      -5.295668     -6.777484      2.666777
  N      -5.387078     -5.535123      3.458109
  Mo     -3.762167     -4.479334      3.766099
  N      -2.595459     -5.319991      5.187893
  C      -2.807086     -6.765465      5.292553
  C      -2.604160     -7.396129      3.912309
  H      -3.820734     -6.998247      5.667769
  H      -2.100366     -7.226363      5.991192
  H      -3.244266     -8.278371      3.783075
  H      -1.565099     -7.722778      3.786870
  H      -6.100789     -6.841432      1.923240
  H      -5.406795     -7.655123      3.331058
  H      -3.987209     -6.141155      1.085303
  H      -3.768354     -7.847790      1.546761
  H      -0.990020     -4.092327      1.318350
  H      -2.303227     -4.857063      0.425289
  H      -0.976799     -5.687917      3.039946
  H      -1.226098     -6.664962      1.566395
  C      -1.208714      2.988949      2.787686
  C      -2.689363      3.341077      2.749987
  C      -3.518694      2.666222      3.840211
  O      -3.367215      1.217892      3.861749
  C      -4.022781      0.566134      2.850801
  O      -4.739936      1.147824      2.004469
  N      -3.752870     -0.781779      2.897685
  C      -4.380855     -1.709758      1.991780
  C      -3.433716     -2.660845      1.227008
  C      -4.279730     -3.256573      0.045642
  C      -3.797038     -2.814236     -1.342100
  C      -3.632353     -1.293824     -1.419770
  C      -2.696049     -0.752028     -0.295966
  C      -2.240226     -1.849471      0.675741
  C      -9.795469     -0.307126      9.751520
  C      -9.792684     -1.623438      9.007201
  C      -8.474174     -1.823389      8.277363
  O      -8.535881     -3.115206      7.624972
  C      -7.459294     -3.470958      6.894840
  O      -6.484432     -2.805658      6.740070
  N      -7.612047     -4.684953      6.353661
  C      -6.571080     -5.294305      5.557738
  C      -6.740013     -5.185686      4.012391
  C      -7.864077     -6.158097      3.580171
  C      -8.502793     -5.794834      2.238119
  C      -9.260991     -4.456119      2.340145
  C      -8.646508     -3.544606      3.420966
  C      -7.136386     -3.759897      3.539102
  C      -1.055576      3.877425      7.091831
  C      -1.615093      2.470246      7.342618
  C      -0.973972      1.444759      6.440227
  O      -1.553131      0.147204      6.756654
  C      -1.151696     -0.878291      5.975340
  O      -0.385426     -0.797832      5.033547
  N      -1.748555     -2.037217      6.397415
  C      -1.339914     -3.306403      5.809801
  C      -2.008017     -4.615503      6.375389
  C      -3.078041     -4.384377      7.477293
  C      -2.464891     -4.147220      8.865999
  C      -1.734386     -5.402741      9.389469
  C      -1.280645     -6.309359      8.225966
  C      -0.857920     -5.469032      7.013994
  H      -0.747929      3.308159      3.737563
  H      -0.672241      3.492326      1.961045
  H      -1.053773      1.894448      2.683655
  H      -3.111452      3.085890      1.762939
  H      -2.826555      4.434999      2.878406
  H      -4.583627      2.911553      3.728108
  H      -3.186626      2.971827      4.842626
  H      -3.316953     -1.145470      3.749595
  H      -4.909538     -1.091285      1.254338
  H      -5.155783     -2.304882      2.505191
  H      -4.292918     -4.353596      0.109440
  H      -5.331364     -2.941790      0.175907
  H      -4.513333     -3.158737     -2.105939
  H      -2.833609     -3.303363     -1.578453
  H      -3.239737     -1.017596     -2.421408
  H      -4.634897     -0.817861     -1.340382
  H      -3.207238      0.050084      0.267533
  H      -1.795604     -0.292463     -0.732469
  H      -1.548601     -2.522714      0.146345
  H      -1.681417     -1.411507      1.517459
  H      -9.654613      0.545093      9.054963
  H      -8.986347     -0.267193     10.500978
  H     -10.758201     -0.174407     10.280414
  H     -10.621291     -1.658970      8.279576
  H      -9.954454     -2.456938      9.719424
  H      -7.626134     -1.818436      8.972540
  H      -8.289945     -1.055507      7.517595
  H      -8.462355     -5.178604      6.563613
  H      -6.495736     -6.362138      5.819011
  H      -5.632286     -4.819702      5.853819
  H      -7.512794     -7.199041      3.608188
  H      -8.646387     -6.097278      4.354262
  H      -9.178679     -6.598221      1.911479
  H      -7.724559     -5.718632      1.462538
  H      -9.242212     -3.948539      1.362700
  H     -10.321104     -4.640851      2.573677
  H      -9.124173     -3.727449      4.394292
  H      -8.840270     -2.489131      3.183253
  H      -6.691008     -2.996351      4.193551
  H      -6.693391     -3.619524      2.538963
  H      -1.523728      4.609803      7.752058
  H      -1.234838      4.202777      6.057591
  H       0.028122      3.915453      7.269174
  H      -1.450183      2.175358      8.387452
  H      -2.701085      2.458664      7.176752
  H       0.108761      1.391999      6.597568
  H      -1.155049      1.662773      5.385203
  H      -3.420564     -2.672733      5.402453
  H      -0.245861     -3.397437      5.887137
  H      -1.529725     -3.251098      4.723209
  H      -3.765746     -3.572320      7.202865
  H      -3.706930     -5.290237      7.515783
  H      -1.753601     -3.305132      8.818066
  H      -3.253735     -3.838085      9.568724
  H      -2.392210     -5.973142     10.068599
  H      -0.857427     -5.096208      9.988695
  H      -2.099138     -7.000313      7.959763
  H      -0.439295     -6.944766      8.541212
  H      -0.375734     -6.076632      6.225764
  H      -0.078161     -4.763847      7.359752
  N      -4.246948     -2.988761      4.901577
  H      -5.109049     -2.789128      5.488436
  H      -2.307972     -1.974760      7.245013
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.724643170168
  N      -2.935478     -3.771179      2.112834
  C      -1.939292     -4.617656      1.437072
  C      -1.667525     -5.895206      2.215813
  N      -2.905210     -6.391164      2.860605
  C      -3.963860     -6.830828      1.930439
  C      -5.291681     -6.773923      2.663514
  N      -5.386526     -5.531164      3.457247
  Mo     -3.753529     -4.481824      3.765400
  N      -2.586965     -5.323098      5.190908
  C      -2.794319     -6.767220      5.295415
  C      -2.593056     -7.396308      3.912597
  H      -3.808293     -7.002359      5.672353
  H      -2.084109     -7.225260      5.995697
  H      -3.234007     -8.278902      3.786127
  H      -1.550085     -7.722865      3.782849
  H      -6.098764     -6.836471      1.917001
  H      -5.402775     -7.650627      3.328335
  H      -3.982828     -6.135234      1.079820
  H      -3.763628     -7.844622      1.542303
  H      -0.976727     -4.090234      1.317197
  H      -2.292149     -4.853623      0.414234
  H      -0.968426     -5.690336      3.037215
  H      -1.217985     -6.665473      1.564802
  C      -1.253425      3.013217      2.798844
  C      -2.731176      3.354256      2.728466
  C      -3.581832      2.678935      3.795021
  O      -3.442750      1.228026      3.815146
  C      -4.062659      0.545939      2.814296
  O      -4.780163      1.035162      1.965937
  N      -3.763506     -0.774386      2.891743
  C      -4.374300     -1.705372      1.984492
  C      -3.427971     -2.658421      1.224724
  C      -4.269695     -3.252427      0.040464
  C      -3.778187     -2.825388     -1.338052
  C      -3.592766     -1.308719     -1.414003
  C      -2.663820     -0.761683     -0.299192
  C      -2.226530     -1.854005      0.681500
  C      -9.912208     -0.331955      9.796582
  C      -9.861222     -1.660254      9.011077
  C      -8.516132     -1.860749      8.348980
  O      -8.552296     -3.156673      7.661442
  C      -7.460226     -3.471979      6.932942
  O      -6.472728     -2.748329      6.814205
  N      -7.612331     -4.693046      6.356633
  C      -6.573167     -5.292588      5.557025
  C      -6.742287     -5.177092      4.013222
  C      -7.873049     -6.142037      3.578354
  C      -8.510758     -5.766131      2.240585
  C      -9.262112     -4.424465      2.351733
  C      -8.642730     -3.523574      3.434064
  C      -7.133280     -3.746894      3.549198
  C      -0.946073      3.885582      7.054199
  C      -1.539824      2.493732      7.330311
  C      -0.926439      1.445978      6.427641
  O      -1.531507      0.162541      6.755024
  C      -1.143000     -0.873670      5.974257
  O      -0.375802     -0.808559      5.028097
  N      -1.745963     -2.029521      6.399516
  C      -1.338517     -3.307609      5.811041
  C      -2.005796     -4.616355      6.377428
  C      -3.072126     -4.386632      7.476582
  C      -2.457996     -4.160017      8.860243
  C      -1.736198     -5.422605      9.378397
  C      -1.285616     -6.320013      8.219964
  C      -0.860421     -5.472306      7.017174
  H      -0.801705      3.341220      3.739475
  H      -0.701813      3.501691      1.988969
  H      -1.099114      1.936055      2.711708
  H      -3.139695      3.094113      1.744997
  H      -2.872554      4.441481      2.848374
  H      -4.640861      2.922214      3.659418
  H      -3.261842      2.977514      4.804633
  H      -3.320902     -1.114091      3.765539
  H      -4.899519     -1.096121      1.240292
  H      -5.147224     -2.299433      2.495326
  H      -4.292465     -4.345504      0.101935
  H      -5.311382     -2.928920      0.164619
  H      -4.492102     -3.168708     -2.106049
  H      -2.824414     -3.326841     -1.564987
  H      -3.196064     -1.044540     -2.393727
  H      -4.573711     -0.828873     -1.346701
  H      -3.170512      0.046321      0.247583
  H      -1.758074     -0.308423     -0.737454
  H      -1.538112     -2.533570      0.166477
  H      -1.672260     -1.412730      1.522941
  H      -9.740558      0.529388      9.153579
  H      -9.155421     -0.317414     10.593061
  H     -10.885537     -0.175634     10.262224
  H     -10.658364     -1.668893      8.242941
  H     -10.042366     -2.516507      9.669971
  H      -7.686633     -1.876095      9.081405
  H      -8.315770     -1.064931      7.615051
  H      -8.468109     -5.201607      6.561609
  H      -6.496504     -6.360250      5.817055
  H      -5.634230     -4.813546      5.853608
  H      -7.529750     -7.183400      3.597351
  H      -8.654068     -6.081442      4.354143
  H      -9.191344     -6.563337      1.909981
  H      -7.731850     -5.690231      1.464698
  H      -9.240349     -3.912415      1.379215
  H     -10.321702     -4.604159      2.584874
  H      -9.121573     -3.711800      4.405491
  H      -8.832417     -2.465566      3.204207
  H      -6.687291     -2.992100      4.205690
  H      -6.686240     -3.601808      2.554839
  H      -1.392383      4.638398      7.716263
  H      -1.129109      4.198475      6.009680
  H       0.146338      3.906359      7.220153
  H      -1.371823      2.210469      8.387028
  H      -2.634039      2.497554      7.172573
  H       0.158819      1.375702      6.580438
  H      -1.107536      1.656377      5.367280
  H      -3.414083     -2.668273      5.396233
  H      -0.244653     -3.403904      5.886279
  H      -1.526167     -3.250585      4.725580
  H      -3.754034     -3.572897      7.206947
  H      -3.704573     -5.285313      7.511823
  H      -1.743088     -3.325841      8.814452
  H      -3.239655     -3.852072      9.562772
  H      -2.396317     -5.991486     10.047559
  H      -0.866176     -5.126084      9.976409
  H      -2.099323     -7.005300      7.950032
  H      -0.447120     -6.957402      8.535387
  H      -0.379713     -6.073083      6.232468
  H      -0.087893     -4.772896      7.367873
  N      -4.244663     -2.991235      4.889277
  H      -5.077177     -2.789610      5.440633
  H      -2.294801     -1.963603      7.249353
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.722368395587
  N      -2.935991     -3.761081      2.117370
  C      -1.937806     -4.608104      1.453065
  C      -1.667956     -5.883600      2.234890
  N      -2.906619     -6.382280      2.871198
  C      -3.960073     -6.828471      1.939151
  C      -5.289062     -6.774920      2.664585
  N      -5.388820     -5.533204      3.452485
  Mo     -3.761778     -4.472098      3.766751
  N      -2.599116     -5.307903      5.195801
  C      -2.804851     -6.752496      5.302369
  C      -2.597782     -7.384655      3.924369
  H      -3.818480     -6.989360      5.676558
  H      -2.096561     -7.208529      6.003930
  H      -3.236573     -8.269495      3.795427
  H      -1.555797     -7.710000      3.802307
  H      -6.090484     -6.842621      1.917703
  H      -5.401912     -7.649861      3.328784
  H      -3.976154     -6.135128      1.088364
  H      -3.757752     -7.843147      1.554917
  H      -0.978116     -4.079245      1.337591
  H      -2.284712     -4.849672      0.433349
  H      -0.974094     -5.674250      3.059784
  H      -1.212860     -6.654689      1.588012
  C      -1.145454      2.934209      2.739350
  C      -2.644627      3.311721      2.705497
  C      -3.477268      2.666711      3.798918
  O      -3.348097      1.219578      3.820567
  C      -4.010232      0.571499      2.820191
  O      -4.723262      1.115782      1.981487
  N      -3.741302     -0.768543      2.882752
  C      -4.375117     -1.702288      1.980393
  C      -3.427379     -2.655365      1.222155
  C      -4.260192     -3.262673      0.042191
  C      -3.778041     -2.803661     -1.347427
  C      -3.640541     -1.278379     -1.425542
  C      -2.712001     -0.740617     -0.303947
  C      -2.243810     -1.835354      0.670884
  C      -9.858006     -0.379939      9.852991
  C      -9.861055     -1.679893      9.074044
  C      -8.544260     -1.871438      8.344079
  O      -8.597846     -3.139394      7.659694
  C      -7.503353     -3.429892      6.920829
  O      -6.505546     -2.657288      6.796692
  N      -7.639630     -4.681330      6.345530
  C      -6.589038     -5.286683      5.552137
  C      -6.751192     -5.182362      4.001749
  C      -7.870897     -6.160562      3.564358
  C      -8.501584     -5.801346      2.216878
  C      -9.266251     -4.462988      2.311164
  C      -8.664700     -3.547044      3.393253
  C      -7.154636     -3.756964      3.522301
  C      -1.017627      3.864505      7.091593
  C      -1.574385      2.488498      7.361882
  C      -0.963053      1.455691      6.422210
  O      -1.543737      0.177894      6.764988
  C      -1.158920     -0.860536      5.973975
  O      -0.396136     -0.792721      5.015920
  N      -1.758894     -2.019233      6.401907
  C      -1.350049     -3.294530      5.814189
  C      -2.016001     -4.600813      6.383982
  C      -3.080001     -4.368730      7.487934
  C      -2.461708     -4.133075      8.866490
  C      -1.728988     -5.389873      9.382125
  C      -1.279046     -6.293304      8.226144
  C      -0.866494     -5.454109      7.020755
  H      -0.655291      3.259503      3.687396
  H      -0.610415      3.415259      1.910112
  H      -0.994582      1.842712      2.644308
  H      -3.093038      3.049378      1.725600
  H      -2.765838      4.402280      2.822833
  H      -4.544643      2.925535      3.686559
  H      -3.131674      2.972740      4.796838
  H      -3.312583     -1.116614      3.715130
  H      -4.902660     -1.088845      1.241600
  H      -5.148276     -2.293866      2.495198
  H      -4.253850     -4.366463      0.109946
  H      -5.322736     -2.966030      0.170506
  H      -4.485652     -3.154888     -2.111546
  H      -2.805540     -3.278278     -1.584386
  H      -3.256439     -0.984152     -2.432802
  H      -4.653212     -0.816222     -1.336712
  H      -3.227860      0.046404      0.256172
  H      -1.824870     -0.273015     -0.742345
  H      -1.543311     -2.497404      0.143868
  H      -1.696497     -1.394470      1.514809
  H      -9.708317      0.489572      9.174763
  H      -9.050935     -0.359996     10.608776
  H     -10.820523     -0.252668     10.381889
  H     -10.678339     -1.688584      8.345721
  H     -10.034313     -2.526367      9.760719
  H      -7.701987     -1.889364      9.040154
  H      -8.353956     -1.085324      7.600934
  H      -8.493031     -5.202353      6.551978
  H      -6.511050     -6.354906      5.815350
  H      -5.647877     -4.805067      5.852630
  H      -7.516573     -7.200725      3.595144
  H      -8.658424     -6.099447      4.334541
  H      -9.172421     -6.607924      1.887160
  H      -7.717965     -5.725112      1.445970
  H      -9.242446     -3.956913      1.334088
  H     -10.326066     -4.650000      2.537230
  H      -9.148645     -3.730551      4.364314
  H      -8.862963     -2.491051      3.151862
  H      -6.722111     -2.991691      4.174402
  H      -6.705568     -3.615913      2.527374
  H      -1.463204      4.607419      7.778537
  H      -1.227046      4.185926      6.065516
  H       0.070256      3.876198      7.223024
  H      -1.375698      2.199593      8.403316
  H      -2.669997      2.497293      7.241734
  H       0.141376      1.386628      6.532995
  H      -1.185465      1.673181      5.359273
  H      -3.423157     -2.656322      5.398614
  H      -0.256649     -3.385360      5.889301
  H      -1.538648     -3.240853      4.728843
  H      -3.767012     -3.557482      7.221285
  H      -3.706689     -5.272345      7.526431
  H      -1.753530     -3.295732      8.815453
  H      -3.244716     -3.822236      9.570043
  H      -2.379162     -5.957832     10.055163
  H      -0.857923     -5.086847      9.974204
  H      -2.091158     -6.981025      7.964088
  H      -0.436824     -6.928192      8.538380
  H      -0.388968     -6.058570      6.240071
  H      -0.095650     -4.754942      7.359966
  N      -4.256515     -2.980911      4.889831
  H      -5.104549     -2.782464      5.450396
  H      -2.302263     -1.955461      7.245359
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.723493697459
  N      -2.933045     -3.773700      2.116611
  C      -1.940781     -4.620297      1.439796
  C      -1.670867     -5.897131      2.210467
  N      -2.904942     -6.396205      2.852560
  C      -3.960643     -6.833718      1.924810
  C      -5.286720     -6.776980      2.658275
  N      -5.380839     -5.534929      3.455222
  Mo     -3.755600     -4.487633      3.765404
  N      -2.588293     -5.332670      5.183444
  C      -2.795913     -6.777987      5.280136
  C      -2.595111     -7.401774      3.896572
  H      -3.808155     -7.015429      5.657082
  H      -2.085520     -7.241375      5.973054
  H      -3.234433     -8.279903      3.765289
  H      -1.558262     -7.729627      3.767662
  H      -6.090404     -6.838653      1.911600
  H      -5.397174     -7.656565      3.319094
  H      -3.978906     -6.139881      1.078795
  H      -3.760848     -7.846100      1.533287
  H      -0.982879     -4.097845      1.321279
  H      -2.294603     -4.855744      0.422167
  H      -0.973070     -5.694762      3.030817
  H      -1.219848     -6.662115      1.553590
  C      -1.247217      3.044144      2.802212
  C      -2.725314      3.369481      2.720934
  C      -3.582845      2.694184      3.796714
  O      -3.413365      1.245123      3.838008
  C      -4.040614      0.569677      2.838200
  O      -4.739131      1.108203      1.988959
  N      -3.745640     -0.775380      2.899124
  C      -4.368904     -1.705903      1.991574
  C      -3.421692     -2.659273      1.231187
  C      -4.259629     -3.253411      0.049472
  C      -3.774457     -2.806013     -1.328169
  C      -3.605271     -1.286726     -1.397267
  C      -2.670615     -0.748997     -0.284345
  C      -2.228215     -1.849627      0.686844
  C      -9.829265     -0.309149      9.820124
  C      -9.836458     -1.622546      9.047665
  C      -8.523350     -1.836920      8.333683
  O      -8.577888     -3.131720      7.662721
  C      -7.481563     -3.467828      6.935164
  O      -6.484203     -2.739998      6.817749
  N      -7.618413     -4.695769      6.361814
  C      -6.575916     -5.299097      5.557385
  C      -6.739040     -5.186883      4.009528
  C      -7.861656     -6.161198      3.572719
  C      -8.497042     -5.797267      2.228207
  C      -9.256899     -4.458215      2.328385
  C      -8.646562     -3.546019      3.411841
  C      -7.135481     -3.759768      3.535030
  C      -0.985514      3.900580      7.013401
  C      -1.552796      2.495725      7.300994
  C      -0.928588      1.446173      6.424124
  O      -1.520044      0.153681      6.764945
  C      -1.136129     -0.886716      5.977595
  O      -0.379058     -0.826106      5.006524
  N      -1.742654     -2.043196      6.406203
  C      -1.339546     -3.317105      5.813852
  C      -2.009557     -4.628970      6.377330
  C      -3.093597     -4.407095      7.475306
  C      -2.496018     -4.180803      8.882140
  C      -1.774767     -5.442627      9.400745
  C      -1.296003     -6.334797      8.225009
  C      -0.860738     -5.477637      7.024963
  H      -0.836141      3.374074      3.749544
  H      -0.680856      3.545722      1.989095
  H      -1.072063      1.961684      2.721560
  H      -3.099971      3.100761      1.738723
  H      -2.881271      4.451928      2.826713
  H      -4.647118      2.925237      3.658775
  H      -3.286541      3.011639      4.797880
  H      -3.310778     -1.110966      3.721437
  H      -4.893726     -1.086062      1.250033
  H      -5.146141     -2.302614      2.501114
  H      -4.267539     -4.350661      0.106293
  H      -5.308356     -2.944244      0.178363
  H      -4.486492     -3.146142     -2.093179
  H      -2.816714     -3.295200     -1.561063
  H      -3.218437     -1.009846     -2.384054
  H      -4.594352     -0.813317     -1.315180
  H      -3.171378      0.060372      0.269775
  H      -1.765798     -0.300611     -0.720098
  H      -1.538086     -2.521991      0.161832
  H      -1.674857     -1.415058      1.529922
  H      -9.655483      0.540867      9.135129
  H      -9.053255     -0.289121     10.588775
  H     -10.787580     -0.156250     10.333430
  H     -10.639552     -1.639236      8.302421
  H     -10.023403     -2.460832      9.749307
  H      -7.693050     -1.841109      9.051923
  H      -8.321584     -1.063267      7.576105
  H      -8.471578     -5.192729      6.569404
  H      -6.501270     -6.368168      5.815530
  H      -5.635185     -4.821461      5.853577
  H      -7.508892     -7.201809      3.601336
  H      -8.646249     -6.101805      4.345442
  H      -9.172138     -6.601613      1.899096
  H      -7.715824     -5.720053      1.454142
  H      -9.234944     -3.950039      1.350137
  H     -10.318755     -4.643869      2.558492
  H      -9.127545     -3.729779      4.385203
  H      -8.840608     -2.489693      3.173282
  H      -6.693067     -2.996681      4.189451
  H      -6.689724     -3.619849      2.535848
  H      -1.441753      4.651881      7.655143
  H      -1.168179      4.207468      5.977107
  H       0.093271      3.939376      7.188940
  H      -1.383493      2.221758      8.348918
  H      -2.635052      2.479905      7.138611
  H       0.151377      1.389883      6.581895
  H      -1.110550      1.648313      5.366193
  H      -3.408476     -2.679166      5.410961
  H      -0.245198     -3.409945      5.889932
  H      -1.533533     -3.257268      4.724371
  H      -3.777113     -3.593253      7.201383
  H      -3.728252     -5.315355      7.497077
  H      -1.776418     -3.332581      8.853504
  H      -3.299480     -3.880772      9.585310
  H      -2.450411     -6.026217     10.061876
  H      -0.906149     -5.137415     10.026012
  H      -2.108626     -7.033117      7.937773
  H      -0.452409     -6.965176      8.544331
  H      -0.362371     -6.073619      6.234087
  H      -0.090957     -4.766077      7.389314
  N      -4.241782     -3.000120      4.906921
  H      -5.093202     -2.804851      5.489487
  H      -2.285804     -1.975853      7.265669
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.722069084703
  N      -2.944303     -3.765213      2.108192
  C      -1.948714     -4.607396      1.428811
  C      -1.667984     -5.884311      2.210191
  N      -2.903972     -6.384567      2.859152
  C      -3.963346     -6.830084      1.932084
  C      -5.290604     -6.776854      2.667374
  N      -5.386982     -5.534189      3.458198
  Mo     -3.756717     -4.476946      3.763525
  N      -2.584503     -5.314619      5.188448
  C      -2.784973     -6.760152      5.294311
  C      -2.585669     -7.389464      3.912285
  H      -3.795946     -7.000435      5.675336
  H      -2.070059     -7.214739      5.991773
  H      -3.225684     -8.275881      3.787633
  H      -1.541390     -7.713957      3.780914
  H      -6.098230     -6.843461      1.923749
  H      -5.398603     -7.653230      3.333767
  H      -3.986340     -6.136227      1.079076
  H      -3.761178     -7.844184      1.545846
  H      -0.987689     -4.074802      1.301810
  H      -2.308570     -4.846033      0.408689
  H      -0.965176     -5.675030      3.029569
  H      -1.218117     -6.654855      1.558342
  C      -1.221488      2.993030      2.794995
  C      -2.704620      3.340176      2.751225
  C      -3.532673      2.664986      3.830289
  O      -3.388984      1.217213      3.837076
  C      -4.037358      0.557376      2.831312
  O      -4.763937      1.088392      1.987657
  N      -3.753431     -0.772152      2.887898
  C      -4.381971     -1.698520      1.986085
  C      -3.443721     -2.657581      1.220109
  C      -4.296315     -3.259242      0.045963
  C      -3.820366     -2.826137     -1.335488
  C      -3.639100     -1.311135     -1.413204
  C      -2.688850     -0.765189     -0.315903
  C      -2.244443     -1.858887      0.658350
  C      -9.875183     -0.304465      9.743809
  C      -9.824747     -1.643275      8.984701
  C      -8.488022     -1.841956      8.296181
  O      -8.528905     -3.149577      7.633573
  C      -7.450764     -3.480869      6.899207
  O      -6.480168     -2.791662      6.751874
  N      -7.606989     -4.690376      6.352554
  C      -6.568129     -5.292324      5.557348
  C      -6.741050     -5.185914      4.015152
  C      -7.865751     -6.160431      3.588548
  C      -8.509625     -5.797378      2.249362
  C      -9.269262     -4.459935      2.354707
  C      -8.652389     -3.549463      3.431685
  C      -7.141678     -3.761205      3.543888
  C      -0.972292      3.862749      7.116988
  C      -1.553671      2.474718      7.377609
  C      -0.936318      1.440731      6.451109
  O      -1.532996      0.159591      6.769040
  C      -1.148848     -0.866283      5.976694
  O      -0.383075     -0.788306      5.039962
  N      -1.754513     -2.022110      6.392956
  C      -1.343025     -3.296294      5.807151
  C      -2.008150     -4.604677      6.374190
  C      -3.080670     -4.371463      7.467208
  C      -2.475037     -4.136413      8.851325
  C      -1.749110     -5.394878      9.375135
  C      -1.283678     -6.295668      8.221794
  C      -0.859880     -5.451945      7.021265
  H      -0.748553      3.317755      3.738036
  H      -0.687908      3.480698      1.978370
  H      -1.070770      1.912014      2.701306
  H      -3.134837      3.081721      1.767762
  H      -2.843567      4.429429      2.876358
  H      -4.594811      2.913643      3.716453
  H      -3.194419      2.959163      4.838236
  H      -3.296548     -1.129828      3.758300
  H      -4.908966     -1.084366      1.247664
  H      -5.155564     -2.287615      2.502804
  H      -4.308141     -4.352242      0.107589
  H      -5.340310     -2.947497      0.180239
  H      -4.540817     -3.171351     -2.094556
  H      -2.868351     -3.319607     -1.571006
  H      -3.258884     -1.044428     -2.394167
  H      -4.616190     -0.839120     -1.329507
  H      -3.178920      0.052420      0.236091
  H      -1.778974     -0.325614     -0.769826
  H      -1.565314     -2.543832      0.129402
  H      -1.671977     -1.420472      1.494738
  H      -9.725926      0.544084      9.086150
  H      -9.097013     -0.269479     10.517902
  H     -10.844150     -0.157999     10.231006
  H     -10.639866     -1.676217      8.231526
  H      -9.987058     -2.483698      9.666125
  H      -7.636108     -1.833970      9.014136
  H      -8.309698     -1.055697      7.542450
  H      -8.457782     -5.196963      6.567206
  H      -6.487395     -6.358334      5.821735
  H      -5.631696     -4.810506      5.850371
  H      -7.515272     -7.200013      3.614315
  H      -8.645288     -6.100269      4.365414
  H      -9.186031     -6.601346      1.925538
  H      -7.733986     -5.720500      1.470510
  H      -9.254384     -3.952177      1.379118
  H     -10.327138     -4.646146      2.591677
  H      -9.126011     -3.735373      4.405547
  H      -8.849321     -2.494372      3.196316
  H      -6.696865     -2.998087      4.196381
  H      -6.700362     -3.619043      2.544875
  H      -1.421301      4.604298      7.797655
  H      -1.167717      4.188112      6.076726
  H       0.125074      3.881099      7.270998
  H      -1.375860      2.178754      8.427996
  H      -2.651238      2.483384      7.231648
  H       0.152641      1.367850      6.592845
  H      -1.125666      1.660982      5.393841
  H      -3.423753     -2.662272      5.389187
  H      -0.250040     -3.389584      5.883393
  H      -1.528823     -3.241521      4.723645
  H      -3.765361     -3.558475      7.193167
  H      -3.709603     -5.271923      7.502219
  H      -1.764590     -3.299969      8.807696
  H      -3.263547     -3.826336      9.547777
  H      -2.410813     -5.964405     10.039539
  H      -0.884658     -5.094198      9.979791
  H      -2.091172     -6.987410      7.949743
  H      -0.440783     -6.927032      8.542484
  H      -0.367162     -6.053597      6.241500
  H      -0.093885     -4.745920      7.373884
  N      -4.248974     -2.988182      4.886957
  H      -5.084348     -2.797123      5.448870
  H      -2.296696     -1.958722      7.251341
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.723672482987
  N      -2.930790     -3.766529      2.121060
  C      -1.932737     -4.611811      1.452121
  C      -1.661535     -5.889546      2.232046
  N      -2.900853     -6.387472      2.871908
  C      -3.956627     -6.833887      1.939824
  C      -5.285772     -6.777676      2.665999
  N      -5.384432     -5.535065      3.454763
  Mo     -3.755572     -4.478976      3.768567
  N      -2.591942     -5.315048      5.199715
  C      -2.792888     -6.760475      5.305932
  C      -2.590015     -7.391474      3.925885
  H      -3.804502     -7.000230      5.685142
  H      -2.079421     -7.214213      6.004722
  H      -3.231374     -8.276010      3.798353
  H      -1.547654     -7.719223      3.798968
  H      -6.088431     -6.844105      1.919217
  H      -5.400005     -7.651479      3.330805
  H      -3.973615     -6.141161      1.087150
  H      -3.754705     -7.848757      1.556086
  H      -0.972245     -4.082151      1.335796
  H      -2.281062     -4.849786      0.430789
  H      -0.965900     -5.682385      3.056469
  H      -1.208868     -6.661042      1.583916
  C      -1.201294      3.003375      2.771366
  C      -2.685169      3.337460      2.718070
  C      -3.514110      2.661748      3.789970
  O      -3.368523      1.217997      3.805609
  C      -4.020999      0.553688      2.806469
  O      -4.741634      1.071957      1.961456
  N      -3.738661     -0.771005      2.872755
  C      -4.367463     -1.704836      1.977980
  C      -3.424671     -2.661193      1.224347
  C      -4.258631     -3.273232      0.048039
  C      -3.789775     -2.802739     -1.344495
  C      -3.661295     -1.272996     -1.415837
  C      -2.718438     -0.740880     -0.305999
  C      -2.245538     -1.838923      0.667304
  C      -9.851812     -0.349008      9.830371
  C      -9.842552     -1.687755      9.055341
  C      -8.531324     -1.899804      8.337442
  O      -8.580019     -3.170907      7.646169
  C      -7.487191     -3.465175      6.912185
  O      -6.502806     -2.709262      6.792223
  N      -7.631453     -4.690425      6.342598
  C      -6.585466     -5.288649      5.548368
  C      -6.746336     -5.180262      4.002658
  C      -7.871587     -6.149349      3.564500
  C      -8.501437     -5.780525      2.221169
  C      -9.257368     -4.439988      2.322086
  C      -8.649494     -3.535067      3.405038
  C      -7.140366     -3.753176      3.531702
  C      -0.963774      3.903633      7.037970
  C      -1.554499      2.501534      7.322660
  C      -0.926244      1.449130      6.446293
  O      -1.531099      0.162085      6.775475
  C      -1.149173     -0.869971      5.989233
  O      -0.380416     -0.803413      5.045658
  N      -1.760456     -2.023323      6.408111
  C      -1.349963     -3.299797      5.825262
  C      -2.019628     -4.607130      6.390431
  C      -3.086936     -4.378260      7.486749
  C      -2.478222     -4.159064      8.870953
  C      -1.767199     -5.425693      9.390069
  C      -1.309935     -6.316839      8.229492
  C      -0.877515     -5.459851      7.032757
  H      -0.725641      3.333767      3.725047
  H      -0.671201      3.508340      1.954394
  H      -1.041878      1.909278      2.671566
  H      -3.119710      3.068950      1.737652
  H      -2.822066      4.427683      2.834431
  H      -4.572780      2.894439      3.667763
  H      -3.183182      2.968778      4.789290
  H      -3.283201     -1.120921      3.733311
  H      -4.888412     -1.096663      1.234452
  H      -5.142245     -2.287340      2.497496
  H      -4.236734     -4.379757      0.111193
  H      -5.324470     -2.988936      0.186905
  H      -4.501375     -3.153588     -2.106220
  H      -2.818249     -3.273322     -1.591498
  H      -3.296696     -0.967763     -2.427436
  H      -4.674404     -0.813901     -1.307666
  H      -3.222087      0.047679      0.253345
  H      -1.836329     -0.277585     -0.757485
  H      -1.550776     -2.500746      0.138423
  H      -1.694402     -1.398593      1.508909
  H      -9.710350      0.520708      9.147656
  H      -9.044323     -0.314534     10.602386
  H     -10.808449     -0.215067     10.353158
  H     -10.652756     -1.708512      8.307679
  H     -10.014727     -2.527869      9.748078
  H      -7.701757     -1.920651      9.035778
  H      -8.338509     -1.121457      7.604487
  H      -8.486154     -5.207153      6.546231
  H      -6.507475     -6.355312      5.808901
  H      -5.646544     -4.806599      5.848872
  H      -7.525496     -7.189606      3.590456
  H      -8.658262     -6.087101      4.334580
  H      -9.177845     -6.580305      1.889950
  H      -7.718349     -5.706388      1.449740
  H      -9.231339     -3.930788      1.349325
  H     -10.317593     -4.621381      2.548451
  H      -9.134147     -3.721357      4.372602
  H      -8.841723     -2.479256      3.170210
  H      -6.702307     -2.995302      4.188718
  H      -6.687924     -3.608939      2.539992
  H      -1.422392      4.660982      7.675626
  H      -1.131304      4.210779      5.990327
  H       0.121993      3.937112      7.228498
  H      -1.396589      2.221285      8.386002
  H      -2.648812      2.494641      7.146793
  H       0.152923      1.385366      6.617529
  H      -1.092302      1.653016      5.385884
  H      -3.423260     -2.660667      5.394859
  H      -0.257288     -3.394369      5.903564
  H      -1.532823     -3.245703      4.740992
  H      -3.759896     -3.560302      7.219261
  H      -3.723211     -5.275720      7.518964
  H      -1.761381     -3.326526      8.828086
  H      -3.258065     -3.849577      9.569085
  H      -2.436062     -5.998039     10.052279
  H      -0.901193     -5.134099      9.998354
  H      -2.122014     -7.004238      7.952698
  H      -0.474422     -6.953926      8.546070
  H      -0.386761     -6.054883      6.245817
  H      -0.109043     -4.754597      7.392746
  N      -4.252897     -2.988715      4.884139
  H      -5.095112     -2.793297      5.439370
  H      -2.296183     -1.957867      7.262637
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.722869348104
  N      -2.933665     -3.768372      2.116066
  C      -1.938119     -4.613951      1.444190
  C      -1.664226     -5.889120      2.219026
  N      -2.897514     -6.390499      2.860157
  C      -3.951903     -6.835570      1.931901
  C      -5.278910     -6.782598      2.663537
  N      -5.377230     -5.540183      3.455492
  Mo     -3.751773     -4.483343      3.766518
  N      -2.583887     -5.320001      5.189569
  C      -2.784239     -6.765966      5.289796
  C      -2.584276     -7.393051      3.907519
  H      -3.794529     -7.008062      5.670210
  H      -2.069212     -7.223132      5.982884
  H      -3.222832     -8.273713      3.779071
  H      -1.545492     -7.719267      3.778231
  H      -6.083408     -6.849701      1.916974
  H      -5.387665     -7.660538      3.326965
  H      -3.971288     -6.142958      1.082545
  H      -3.748864     -7.849133      1.544721
  H      -0.981579     -4.086489      1.326766
  H      -2.287430     -4.853481      0.426344
  H      -0.968300     -5.682313      3.040201
  H      -1.210739     -6.655385      1.565834
  C      -1.190649      3.006152      2.763204
  C      -2.687139      3.351081      2.707977
  C      -3.529651      2.687249      3.796936
  O      -3.370651      1.237567      3.822694
  C      -4.018863      0.573133      2.829575
  O      -4.733116      1.106659      1.996632
  N      -3.733113     -0.770761      2.889222
  C      -4.370258     -1.702363      1.988181
  C      -3.429408     -2.661528      1.225345
  C      -4.277584     -3.261509      0.051045
  C      -3.815414     -2.805916     -1.335595
  C      -3.657190     -1.285863     -1.398424
  C      -2.698761     -0.755001     -0.300133
  C      -2.240751     -1.854251      0.666222
  C      -9.906079     -0.356640      9.818314
  C      -9.890063     -1.642629      9.043160
  C      -8.554966     -1.822364      8.338119
  O      -8.597581     -3.107292      7.663056
  C      -7.495683     -3.427722      6.929407
  O      -6.495451     -2.678525      6.802507
  N      -7.624321     -4.687671      6.352440
  C      -6.573477     -5.295569      5.557656
  C      -6.737306     -5.190319      4.007654
  C      -7.859846     -6.165470      3.572461
  C      -8.493414     -5.804263      2.227410
  C      -9.253889     -4.464528      2.325319
  C      -8.647183     -3.550233      3.407439
  C      -7.136560     -3.763969      3.531415
  C      -0.972023      3.866378      7.068553
  C      -1.525720      2.492740      7.354729
  C      -0.921665      1.449793      6.425493
  O      -1.505947      0.172467      6.778404
  C      -1.139127     -0.869717      5.976213
  O      -0.385901     -0.808645      5.002055
  N      -1.750183     -2.025649      6.402947
  C      -1.342969     -3.303010      5.814347
  C      -2.009292     -4.612117      6.381919
  C      -3.084001     -4.386172      7.480169
  C      -2.479726     -4.162219      8.872308
  C      -1.757944     -5.425879      9.384975
  C      -1.286576     -6.314931      8.222011
  C      -0.861018     -5.460729      7.029033
  H      -0.747217      3.336255      3.705374
  H      -0.639016      3.498237      1.944002
  H      -1.017611      1.928805      2.679268
  H      -3.097741      3.082644      1.727684
  H      -2.832370      4.436093      2.819055
  H      -4.601529      2.928899      3.674701
  H      -3.208801      2.998435      4.799369
  H      -3.290981     -1.107490      3.700563
  H      -4.897871     -1.083933      1.248334
  H      -5.145273     -2.293565      2.504671
  H      -4.273606     -4.356621      0.104937
  H      -5.328647     -2.964082      0.195191
  H      -4.540107     -3.145082     -2.093489
  H      -2.855235     -3.291394     -1.588295
  H      -3.295728     -0.997145     -2.397727
  H      -4.652283     -0.817395     -1.285668
  H      -3.188911      0.051756      0.263856
  H      -1.804859     -0.309250     -0.753504
  H      -1.555832     -2.525711      0.134412
  H      -1.679377     -1.419569      1.501947
  H      -9.746706      0.506007      9.159827
  H      -9.120904     -0.346869     10.571886
  H     -10.876537     -0.232520     10.330828
  H     -10.698002     -1.653565      8.305453
  H     -10.068179     -2.489702      9.723700
  H      -7.706747     -1.828079      9.054041
  H      -8.365730     -1.023520      7.589737
  H      -8.476870     -5.197793      6.559966
  H      -6.495211     -6.363485      5.822776
  H      -5.633187     -4.813586      5.854008
  H      -7.507593     -7.206067      3.602126
  H      -8.645019     -6.103411      4.345040
  H      -9.167604     -6.608775      1.899491
  H      -7.711954     -5.729530      1.453748
  H      -9.230473     -3.958156      1.347616
  H     -10.314643     -4.649225      2.554314
  H      -9.129773     -3.733258      4.380586
  H      -8.843040     -2.493594      3.167777
  H      -6.699804     -3.001376      4.183498
  H      -6.688272     -3.623612      2.536167
  H      -1.412091      4.616677      7.748290
  H      -1.187587      4.175298      6.044582
  H       0.110222      3.885489      7.199333
  H      -1.321878      2.216354      8.391706
  H      -2.613939      2.494039      7.238308
  H       0.180281      1.382510      6.539711
  H      -1.142050      1.658024      5.361081
  H      -3.411987     -2.664149      5.401401
  H      -0.248290     -3.394980      5.889736
  H      -1.535437     -3.246825      4.726300
  H      -3.766339     -3.569526      7.212789
  H      -3.715675     -5.289463      7.504538
  H      -1.765287     -3.323470      8.838590
  H      -3.273615     -3.856274      9.573117
  H      -2.422042     -6.003278     10.038830
  H      -0.897036     -5.129006      9.998897
  H      -2.091847     -7.005557      7.941574
  H      -0.444242     -6.947842      8.539868
  H      -0.366905     -6.052957      6.249425
  H      -0.101265     -4.756788      7.386423
  N      -4.244561     -2.993486      4.896757
  H      -5.093099     -2.798740      5.468301
  H      -2.277921     -1.959561      7.262199
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.723802410498
  N      -2.944617     -3.758265      2.106930
  C      -1.945554     -4.597017      1.427733
  C      -1.662970     -5.874394      2.204121
  N      -2.896236     -6.379494      2.850564
  C      -3.951888     -6.825189      1.923566
  C      -5.280684     -6.777184      2.657866
  N      -5.382514     -5.535390      3.449793
  Mo     -3.756766     -4.476540      3.760201
  N      -2.583339     -5.317076      5.181187
  C      -2.775252     -6.763555      5.279871
  C      -2.575694     -7.386337      3.896592
  H      -3.783340     -7.011235      5.662006
  H      -2.056836     -7.218387      5.971433
  H      -3.212937     -8.270895      3.769092
  H      -1.533003     -7.708693      3.763622
  H      -6.086296     -6.844242      1.912910
  H      -5.387065     -7.656137      3.322980
  H      -3.975683     -6.130146      1.074030
  H      -3.745495     -7.838219      1.535593
  H      -0.986652     -4.062579      1.303265
  H      -2.303562     -4.833549      0.407278
  H      -0.961067     -5.666894      3.022869
  H      -1.211580     -6.641046      1.549355
  C      -1.189514      3.005549      2.782069
  C      -2.677334      3.352042      2.727555
  C      -3.506611      2.684139      3.817794
  O      -3.355754      1.235353      3.830795
  C      -4.006278      0.576089      2.829864
  O      -4.734216      1.119087      2.001003
  N      -3.733850     -0.763462      2.884061
  C      -4.376732     -1.689757      1.983929
  C      -3.446250     -2.657154      1.215380
  C      -4.310964     -3.264070      0.050519
  C      -3.851066     -2.830569     -1.333263
  C      -3.664482     -1.320516     -1.411795
  C      -2.683846     -0.776157     -0.329860
  C      -2.241984     -1.871390      0.639663
  C      -9.835680     -0.313777      9.788911
  C      -9.821156     -1.670033      9.038140
  C      -8.504977     -1.897840      8.342502
  O      -8.557040     -3.180150      7.663480
  C      -7.475858     -3.493603      6.916969
  O      -6.492926     -2.772924      6.779804
  N      -7.619760     -4.707326      6.349358
  C      -6.570849     -5.300523      5.549341
  C      -6.739560     -5.191930      4.004377
  C      -7.860466     -6.169198      3.572480
  C      -8.500622     -5.808238      2.230042
  C      -9.263331     -4.471200      2.330955
  C      -8.651611     -3.555926      3.410360
  C      -7.140620     -3.766008      3.530921
  C      -0.959388      3.863923      7.104776
  C      -1.536331      2.488937      7.374889
  C      -0.925306      1.450900      6.443557
  O      -1.524266      0.177632      6.770361
  C      -1.155528     -0.859091      5.970100
  O      -0.389973     -0.794014      5.014768
  N      -1.768161     -2.013193      6.393457
  C      -1.354269     -3.287142      5.813120
  C      -2.019093     -4.598531      6.377620
  C      -3.120686     -4.374831      7.466337
  C      -2.539004     -4.130078      8.879985
  C      -1.809402     -5.385039      9.408828
  C      -1.299936     -6.279593      8.239634
  C      -0.860739     -5.429220      7.042460
  H      -0.730900      3.343468      3.719243
  H      -0.649213      3.488921      1.960009
  H      -1.029650      1.923720      2.698293
  H      -3.099722      3.083537      1.746010
  H      -2.821946      4.442960      2.845251
  H      -4.575128      2.931130      3.704281
  H      -3.167720      2.984616      4.822590
  H      -3.282447     -1.114868      3.719152
  H      -4.904949     -1.068033      1.247306
  H      -5.154184     -2.277334      2.502868
  H      -4.313291     -4.354598      0.111483
  H      -5.355010     -2.962136      0.195699
  H      -4.579450     -3.174888     -2.084339
  H      -2.903270     -3.323749     -1.577258
  H      -3.302442     -1.056524     -2.398620
  H      -4.638288     -0.848507     -1.309097
  H      -3.155092      0.061116      0.232591
  H      -1.766639     -0.355146     -0.799834
  H      -1.574969     -2.567987      0.100115
  H      -1.650934     -1.437162      1.470251
  H      -9.681631      0.536533      9.100639
  H      -9.057185     -0.273896     10.566991
  H     -10.792946     -0.161913     10.291969
  H     -10.620174     -1.712940      8.270222
  H     -10.002580     -2.500160      9.756880
  H      -7.683595     -1.910551      9.056105
  H      -8.301119     -1.125375      7.602948
  H      -8.465789     -5.219636      6.562429
  H      -6.480646     -6.369001      5.810286
  H      -5.637003     -4.810753      5.844725
  H      -7.506328     -7.209096      3.599415
  H      -8.642849     -6.111695      4.347042
  H      -9.174145     -6.614786      1.903672
  H      -7.721583     -5.729739      1.453911
  H      -9.245583     -3.964960      1.351922
  H     -10.323238     -4.658627      2.564802
  H      -9.129928     -3.740105      4.384752
  H      -8.849207     -2.500021      3.171902
  H      -6.702072     -3.002162      4.186053
  H      -6.693435     -3.622286      2.534039
  H      -1.404334      4.608602      7.790839
  H      -1.165247      4.189269      6.069735
  H       0.136559      3.873906      7.248993
  H      -1.348926      2.194498      8.416062
  H      -2.630121      2.503664      7.241253
  H       0.168769      1.369618      6.576480
  H      -1.121464      1.672207      5.383886
  H      -3.429780     -2.656090      5.389544
  H      -0.260677     -3.374028      5.893640
  H      -1.536916     -3.236227      4.725723
  H      -3.814657     -3.566249      7.184643
  H      -3.747040     -5.288011      7.485108
  H      -1.823193     -3.277822      8.858574
  H      -3.359876     -3.827345      9.575001
  H      -2.491935     -5.970363     10.056466
  H      -0.952270     -5.071840     10.049254
  H      -2.101668     -6.987475      7.942457
  H      -0.448944     -6.901184      8.573271
  H      -0.339215     -6.025499      6.262398
  H      -0.106022     -4.706876      7.414267
  N      -4.257796     -2.987897      4.888136
  H      -5.107052     -2.789744      5.454073
  H      -2.296838     -1.951988      7.261330
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.723571255824
  N      -2.935732     -3.767188      2.119665
  C      -1.937539     -4.609877      1.446711
  C      -1.662542     -5.887081      2.224655
  N      -2.899359     -6.387917      2.868020
  C      -3.954223     -6.835281      1.937960
  C      -5.282307     -6.780509      2.665320
  N      -5.381332     -5.536540      3.454288
  Mo     -3.755780     -4.480839      3.769408
  N      -2.590537     -5.315921      5.198839
  C      -2.785709     -6.762834      5.302992
  C      -2.585128     -7.391446      3.920448
  H      -3.794947     -7.006818      5.685429
  H      -2.068097     -7.215729      5.998102
  H      -3.225290     -8.276339      3.794016
  H      -1.543500     -7.717246      3.790760
  H      -6.084563     -6.847848      1.918851
  H      -5.394456     -7.654610      3.330256
  H      -3.973422     -6.143702      1.086516
  H      -3.750923     -7.849487      1.553705
  H      -0.979941     -4.078723      1.327586
  H      -2.289677     -4.848123      0.427203
  H      -0.964196     -5.679097      3.046566
  H      -1.210654     -6.657204      1.573810
  C      -1.191911      2.998550      2.778021
  C      -2.668822      3.337634      2.736862
  C      -3.491826      2.665045      3.824316
  O      -3.349019      1.216201      3.835078
  C      -4.014591      0.559016      2.834435
  O      -4.749795      1.103397      2.001434
  N      -3.734322     -0.776824      2.884719
  C      -4.372196     -1.702241      1.988439
  C      -3.438015     -2.660889      1.226200
  C      -4.284720     -3.271882      0.059490
  C      -3.830019     -2.807556     -1.330855
  C      -3.684123     -1.281006     -1.398159
  C      -2.724128     -0.747747     -0.311591
  C      -2.256541     -1.848444      0.656013
  C      -9.872198     -0.349911      9.794501
  C      -9.831171     -1.677871      9.026222
  C      -8.498937     -1.871886      8.327520
  O      -8.544723     -3.171209      7.648104
  C      -7.466787     -3.479538      6.907911
  O      -6.496215     -2.758894      6.770172
  N      -7.619623     -4.693468      6.345309
  C      -6.576855     -5.291363      5.549166
  C      -6.740371     -5.183346      4.004061
  C      -7.865761     -6.153093      3.569168
  C      -8.498538     -5.787536      2.224699
  C      -9.253615     -4.446746      2.322031
  C      -8.641130     -3.537497      3.402319
  C      -7.131958     -3.755397      3.529011
  C      -0.975041      3.912089      7.043258
  C      -1.564992      2.498358      7.317079
  C      -0.931215      1.450701      6.445918
  O      -1.534000      0.156254      6.765735
  C      -1.148707     -0.872321      5.988335
  O      -0.379260     -0.803098      5.051769
  N      -1.765868     -2.022794      6.404595
  C      -1.353191     -3.299507      5.824100
  C      -2.021735     -4.608305      6.388854
  C      -3.088690     -4.373072      7.477889
  C      -2.482255     -4.151754      8.854792
  C      -1.772491     -5.417571      9.379630
  C      -1.312345     -6.311045      8.231755
  C      -0.883351     -5.459763      7.038237
  H      -0.719332      3.331192      3.719152
  H      -0.660896      3.491759      1.951917
  H      -1.040115      1.908696      2.686244
  H      -3.099294      3.070506      1.762971
  H      -2.806201      4.425451      2.852258
  H      -4.552196      2.908318      3.714886
  H      -3.148893      2.965978      4.824865
  H      -3.265368     -1.131365      3.742142
  H      -4.898579     -1.087926      1.251327
  H      -5.146257     -2.283375      2.510764
  H      -4.263262     -4.374909      0.117248
  H      -5.342942     -2.987544      0.209521
  H      -4.550033     -3.155678     -2.084743
  H      -2.868688     -3.282887     -1.583851
  H      -3.332229     -0.984589     -2.397192
  H      -4.677782     -0.819803     -1.279982
  H      -3.207959      0.053488      0.246340
  H      -1.836863     -0.301155     -0.776119
  H      -1.577697     -2.520122      0.119446
  H      -1.686443     -1.412032      1.488970
  H      -9.726298      0.507280      9.132821
  H      -9.088482     -0.318749     10.565512
  H     -10.836496     -0.215409     10.298187
  H     -10.634792     -1.706154      8.275265
  H     -10.001193     -2.514490      9.709774
  H      -7.647619     -1.872388      9.049088
  H      -8.316323     -1.071693      7.575375
  H      -8.468017     -5.207594      6.556611
  H      -6.495631     -6.357437      5.811398
  H      -5.640133     -4.808709      5.846157
  H      -7.519105     -7.194010      3.597117
  H      -8.650774     -6.090132      4.340552
  H      -9.175864     -6.588774      1.896203
  H      -7.716558     -5.714563      1.451922
  H      -9.229110     -3.940497      1.345472
  H     -10.314452     -4.627799      2.550958
  H      -9.123870     -3.719788      4.372579
  H      -8.831814     -2.481956      3.163734
  H      -6.689856     -2.993073      4.186924
  H      -6.679991     -3.613826      2.532185
  H      -1.437749      4.662379      7.678812
  H      -1.137532      4.223919      5.995586
  H       0.111502      3.950671      7.240289
  H      -1.414752      2.214894      8.379476
  H      -2.655523      2.487731      7.131325
  H       0.141455      1.390576      6.626020
  H      -1.090078      1.657762      5.388808
  H      -3.426298     -2.661669      5.394454
  H      -0.259885     -3.393617      5.902516
  H      -1.537500     -3.245502      4.739722
  H      -3.761236     -3.554299      7.206321
  H      -3.722960     -5.266197      7.512894
  H      -1.768989     -3.326316      8.808597
  H      -3.258051     -3.835692      9.545428
  H      -2.440286     -5.984807     10.036388
  H      -0.913513     -5.130209      9.987415
  H      -2.118584     -6.995545      7.957481
  H      -0.477762     -6.946905      8.552269
  H      -0.390310     -6.054926      6.261406
  H      -0.121626     -4.756920      7.396397
  N      -4.252863     -2.992274      4.888497
  H      -5.094531     -2.793838      5.444986
  H      -2.293990     -1.957571      7.269204
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.722758700469
  N      -2.923460     -3.757616      2.122461
  C      -1.924511     -4.601780      1.453816
  C      -1.652102     -5.878945      2.228263
  N      -2.887438     -6.385084      2.866071
  C      -3.941335     -6.831272      1.934785
  C      -5.268954     -6.778713      2.664440
  N      -5.369269     -5.535117      3.455280
  Mo     -3.744083     -4.479194      3.770573
  N      -2.578116     -5.315695      5.196220
  C      -2.773259     -6.762265      5.299008
  C      -2.572069     -7.389178      3.914901
  H      -3.782131     -7.008447      5.681151
  H      -2.054479     -7.216421      5.992420
  H      -3.209415     -8.273149      3.786868
  H      -1.531057     -7.713321      3.785384
  H      -6.072002     -6.846924      1.916138
  H      -5.378638     -7.655166      3.327725
  H      -3.960883     -6.138266      1.084268
  H      -3.737430     -7.844878      1.548225
  H      -0.969034     -4.073535      1.340578
  H      -2.269419     -4.841419      0.435312
  H      -0.958980     -5.670182      3.051739
  H      -1.193552     -6.644432      1.576449
  C      -1.203840      3.011963      2.744318
  C      -2.700560      3.345318      2.692545
  C      -3.539742      2.669065      3.768428
  O      -3.385955      1.224137      3.793018
  C      -4.028356      0.547724      2.812989
  O      -4.742838      1.036585      1.974265
  N      -3.730366     -0.769827      2.890641
  C      -4.363173     -1.697868      1.995028
  C      -3.429174     -2.653414      1.231291
  C      -4.277314     -3.262562      0.066320
  C      -3.837348     -2.786995     -1.335230
  C      -3.708839     -1.256718     -1.388723
  C      -2.745997     -0.736077     -0.298489
  C      -2.261322     -1.832730      0.663744
  C      -9.901471     -0.352964      9.796706
  C      -9.881675     -1.661447      9.024967
  C      -8.542814     -1.858191      8.336507
  O      -8.580345     -3.129574      7.649268
  C      -7.480019     -3.434994      6.923159
  O      -6.490897     -2.691545      6.804370
  N      -7.613936     -4.683931      6.346505
  C      -6.568045     -5.288885      5.553573
  C      -6.731757     -5.186796      4.004609
  C      -7.850584     -6.165982      3.566706
  C      -8.480099     -5.806004      2.220862
  C      -9.245820     -4.470354      2.316840
  C      -8.647144     -3.556556      3.399410
  C      -7.136484     -3.764298      3.527110
  C      -0.914411      3.860891      7.064356
  C      -1.480479      2.491338      7.360110
  C      -0.898420      1.441097      6.419404
  O      -1.493972      0.167360      6.781845
  C      -1.132376     -0.873361      5.990590
  O      -0.386716     -0.811654      5.025820
  N      -1.751679     -2.023279      6.411183
  C      -1.341867     -3.303384      5.823283
  C      -2.015558     -4.608397      6.392234
  C      -3.095045     -4.374175      7.478700
  C      -2.497933     -4.163740      8.877480
  C      -1.803010     -5.435467      9.404862
  C      -1.332617     -6.323012      8.246815
  C      -0.884350     -5.461444      7.053342
  H      -0.755029      3.335539      3.696368
  H      -0.663500      3.512051      1.926458
  H      -1.021843      1.934209      2.648254
  H      -3.105782      3.084455      1.705787
  H      -2.857974      4.428240      2.815327
  H      -4.603608      2.910139      3.647596
  H      -3.220156      2.971997      4.769358
  H      -3.266508     -1.105876      3.728966
  H      -4.887902     -1.084630      1.256229
  H      -5.135186     -2.281710      2.511378
  H      -4.253375     -4.365138      0.122412
  H      -5.339827     -2.981922      0.223661
  H      -4.568944     -3.127254     -2.086022
  H      -2.865470     -3.259165     -1.609715
  H      -3.366276     -0.938971     -2.411479
  H      -4.726496     -0.796159     -1.245793
  H      -3.234485      0.048675      0.267863
  H      -1.873612     -0.282985     -0.759936
  H      -1.573651     -2.484041      0.128819
  H      -1.707422     -1.398395      1.491357
  H      -9.743711      0.512789      9.132498
  H      -9.106944     -0.334213     10.570716
  H     -10.872646     -0.222608     10.302267
  H     -10.687156     -1.674403      8.277976
  H     -10.060886     -2.501333      9.701291
  H      -7.714485     -1.884306      9.048299
  H      -8.337312     -1.070375      7.616567
  H      -8.469994     -5.198291      6.554740
  H      -6.489862     -6.353574      5.821073
  H      -5.628527     -4.804160      5.849005
  H      -7.495969     -7.203557      3.597477
  H      -8.638989     -6.106067      4.335594
  H      -9.150249     -6.611267      1.889973
  H      -7.696055     -5.728394      1.451358
  H      -9.221487     -3.963768      1.342836
  H     -10.305402     -4.659255      2.541652
  H      -9.131484     -3.741536      4.367860
  H      -8.845373     -2.502236      3.159777
  H      -6.705112     -3.002418      4.180357
  H      -6.686910     -3.621807      2.535782
  H      -1.337773      4.615146      7.754780
  H      -1.141146      4.165601      6.037617
  H       0.175441      3.866959      7.171030
  H      -1.265531      2.223234      8.404574
  H      -2.575587      2.503457      7.260443
  H       0.208065      1.364757      6.518343
  H      -1.132314      1.647162      5.351970
  H      -3.412653     -2.659207      5.400464
  H      -0.247642     -3.404186      5.901177
  H      -1.529661     -3.244326      4.734978
  H      -3.761039     -3.554933      7.203412
  H      -3.743543     -5.264348      7.502125
  H      -1.768226     -3.337284      8.845416
  H      -3.282942     -3.855180      9.570321
  H      -2.489612     -6.005275     10.053559
  H      -0.945997     -5.152037     10.029672
  H      -2.140940     -7.010471      7.958959
  H      -0.497969     -6.955057      8.572690
  H      -0.386100     -6.049549      6.270385
  H      -0.120308     -4.757766      7.426780
  N      -4.239632     -2.990703      4.895390
  H      -5.071733     -2.798912      5.455158
  H      -2.270975     -1.955017      7.269863
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.723468957458
  N      -2.942332     -3.755215      2.110133
  C      -1.942024     -4.592929      1.433276
  C      -1.657399     -5.867478      2.212802
  N      -2.889415     -6.374569      2.856238
  C      -3.944284     -6.822359      1.927331
  C      -5.273613     -6.775780      2.659521
  N      -5.379071     -5.535104      3.450244
  Mo     -3.753916     -4.474355      3.764048
  N      -2.578590     -5.309833      5.188041
  C      -2.766621     -6.756141      5.286337
  C      -2.567392     -7.379222      3.903544
  H      -3.773760     -7.007065      5.670646
  H      -2.044904     -7.208585      5.976622
  H      -3.203562     -8.265632      3.776790
  H      -1.523861     -7.699920      3.771415
  H      -6.078271     -6.845080      1.913412
  H      -5.378822     -7.654029      3.324363
  H      -3.967191     -6.127539      1.076422
  H      -3.737282     -7.835079      1.539719
  H      -0.982571     -4.056696      1.307278
  H      -2.300329     -4.833775      0.412406
  H      -0.957877     -5.657345      3.033203
  H      -1.202726     -6.632856      1.559849
  C      -1.112419      2.967135      2.771668
  C      -2.599000      3.328311      2.717136
  C      -3.428995      2.682972      3.811051
  O      -3.294493      1.237355      3.833821
  C      -3.972458      0.592498      2.835388
  O      -4.698255      1.159875      2.010634
  N      -3.715266     -0.757549      2.882979
  C      -4.374425     -1.684775      1.988296
  C      -3.448222     -2.654271      1.216963
  C      -4.324122     -3.261121      0.059219
  C      -3.884795     -2.824223     -1.336749
  C      -3.700384     -1.311063     -1.410521
  C      -2.697802     -0.771619     -0.338154
  C      -2.248183     -1.869044      0.631350
  C      -9.947095     -0.401384      9.843423
  C      -9.915330     -1.705271      9.069039
  C      -8.581065     -1.882847      8.367359
  O      -8.609866     -3.161227      7.677315
  C      -7.507106     -3.466289      6.929879
  O      -6.511834     -2.701059      6.810149
  N      -7.631405     -4.705505      6.346706
  C      -6.575799     -5.300184      5.550423
  C      -6.739290     -5.191870      4.003686
  C      -7.857413     -6.170313      3.566785
  C      -8.493402     -5.807607      2.223138
  C      -9.259331     -4.471603      2.325493
  C      -8.654442     -3.559473      3.408971
  C      -7.143395     -3.766816      3.532521
  C      -0.950011      3.892828      7.059381
  C      -1.531077      2.511045      7.341050
  C      -0.914958      1.459761      6.440854
  O      -1.520016      0.188333      6.770609
  C      -1.152913     -0.854943      5.972757
  O      -0.392360     -0.799420      5.002609
  N      -1.769892     -2.007958      6.398280
  C      -1.355462     -3.283346      5.816871
  C      -2.016960     -4.593098      6.382776
  C      -3.106966     -4.370644      7.473001
  C      -2.520390     -4.130363      8.871882
  C      -1.787925     -5.385951      9.388619
  C      -1.284476     -6.276720      8.227277
  C      -0.861588     -5.423716      7.038757
  H      -0.634834      3.315406      3.708169
  H      -0.570885      3.432969      1.943132
  H      -0.971380      1.875591      2.701310
  H      -3.036640      3.051531      1.739877
  H      -2.723811      4.421741      2.821743
  H      -4.493485      2.937579      3.702701
  H      -3.080912      2.993435      4.804619
  H      -3.261337     -1.109576      3.689459
  H      -4.905624     -1.061411      1.256087
  H      -5.150940     -2.270563      2.511688
  H      -4.326351     -4.351235      0.119021
  H      -5.367369     -2.959449      0.217388
  H      -4.628888     -3.162653     -2.080915
  H      -2.937774     -3.320951     -1.599150
  H      -3.355734     -1.043481     -2.410238
  H      -4.678321     -0.836318     -1.285825
  H      -3.155186      0.071221      0.231186
  H      -1.785015     -0.359324     -0.819573
  H      -1.584339     -2.566844      0.087067
  H      -1.650580     -1.434440      1.459300
  H      -9.800564      0.466723      9.176918
  H      -9.160984     -0.378881     10.604069
  H     -10.916069     -0.280084     10.354939
  H     -10.727824     -1.731536      8.322672
  H     -10.081107     -2.559791      9.762430
  H      -7.747881     -1.895366      9.081372
  H      -8.389861     -1.084096      7.635089
  H      -8.476773     -5.223797      6.556818
  H      -6.487652     -6.369020      5.809757
  H      -5.640401     -4.810713      5.848911
  H      -7.501336     -7.209610      3.593455
  H      -8.642212     -6.114276      4.339630
  H      -9.164060     -6.614130      1.892635
  H      -7.712247     -5.726142      1.449799
  H      -9.239696     -3.961785      1.349682
  H     -10.318714     -4.661279      2.555184
  H      -9.134671     -3.747585      4.381261
  H      -8.854481     -2.503561      3.172684
  H      -6.709528     -3.006127      4.188826
  H      -6.695947     -3.619600      2.538455
  H      -1.398530      4.647695      7.720434
  H      -1.137965      4.205964      6.022729
  H       0.135500      3.906142      7.219885
  H      -1.359122      2.231056      8.388458
  H      -2.619912      2.520755      7.189710
  H       0.169945      1.377262      6.588856
  H      -1.096124      1.670546      5.383143
  H      -3.426222     -2.649955      5.392213
  H      -0.262361     -3.370405      5.893544
  H      -1.542843     -3.230883      4.731531
  H      -3.799645     -3.561842      7.202010
  H      -3.729501     -5.284169      7.492097
  H      -1.812174     -3.280137      8.847483
  H      -3.332659     -3.828107      9.566984
  H      -2.457643     -5.971822     10.031064
  H      -0.937329     -5.076291     10.019422
  H      -2.078423     -6.984149      7.937214
  H      -0.432646     -6.895499      8.552330
  H      -0.345572     -6.015619      6.263807
  H      -0.114683     -4.705009      7.400937
  N      -4.259465     -2.986767      4.886810
  H      -5.117955     -2.796928      5.457411
  H      -2.286235     -1.947471      7.269897
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.723368621781
  N      -2.942220     -3.772299      2.115561
  C      -1.948539     -4.615188      1.435958
  C      -1.668841     -5.891356      2.211506
  N      -2.901912     -6.393189      2.860364
  C      -3.957295     -6.843712      1.934820
  C      -5.283966     -6.790693      2.665461
  N      -5.382133     -5.546203      3.453626
  Mo     -3.760323     -4.486540      3.764352
  N      -2.592523     -5.318814      5.191355
  C      -2.781379     -6.767271      5.293415
  C      -2.583939     -7.394734      3.910765
  H      -3.787833     -7.015240      5.678714
  H      -2.061337     -7.218775      5.983675
  H      -3.222984     -8.277982      3.785466
  H      -1.544356     -7.720234      3.777775
  H      -6.088366     -6.859770      1.921527
  H      -5.393478     -7.665192      3.331704
  H      -3.980154     -6.154507      1.083199
  H      -3.753103     -7.858017      1.551596
  H      -0.992258     -4.083091      1.313175
  H      -2.304712     -4.852512      0.417766
  H      -0.967446     -5.682735      3.030499
  H      -1.218808     -6.660278      1.558429
  C      -1.244653      3.059955      2.786094
  C      -2.734441      3.380920      2.763305
  C      -3.546761      2.679357      3.858290
  O      -3.375091      1.224425      3.847825
  C      -4.035077      0.566837      2.849081
  O      -4.783344      1.115147      2.031503
  N      -3.735147     -0.779182      2.882292
  C      -4.371619     -1.703150      1.982023
  C      -3.439523     -2.668624      1.222635
  C      -4.281955     -3.277849      0.056363
  C      -3.823587     -2.809636     -1.319500
  C      -3.677018     -1.288625     -1.390270
  C      -2.711832     -0.758466     -0.310638
  C      -2.253616     -1.863953      0.651338
  C      -9.789793     -0.286889      9.749623
  C      -9.765927     -1.644656      9.005544
  C      -8.455073     -1.873345      8.300981
  O      -8.524202     -3.177860      7.641702
  C      -7.455674     -3.495364      6.902010
  O      -6.483406     -2.791401      6.748799
  N      -7.616922     -4.698547      6.348189
  C      -6.577757     -5.297508      5.547617
  C      -6.741862     -5.195838      4.001477
  C      -7.861808     -6.175354      3.573184
  C      -8.497353     -5.823808      2.224288
  C      -9.259933     -4.485302      2.311171
  C      -8.650931     -3.562623      3.386811
  C      -7.140425     -3.770977      3.515187
  C      -0.930950      3.883148      7.087613
  C      -1.517759      2.491708      7.356256
  C      -0.910199      1.451383      6.437872
  O      -1.511744      0.165200      6.769421
  C      -1.146186     -0.869529      5.972544
  O      -0.387003     -0.807020      5.013621
  N      -1.768436     -2.018953      6.393982
  C      -1.357796     -3.296161      5.818253
  C      -2.026657     -4.603791      6.385482
  C      -3.111450     -4.366339      7.470197
  C      -2.520829     -4.149221      8.870023
  C      -1.821185     -5.418713      9.405245
  C      -1.331006     -6.305757      8.243101
  C      -0.881335     -5.446367      7.052974
  H      -0.792453      3.378717      3.723551
  H      -0.716987      3.570856      1.960123
  H      -1.065231      1.985029      2.684006
  H      -3.154806      3.125072      1.785880
  H      -2.898034      4.462874      2.891105
  H      -4.620417      2.917773      3.759340
  H      -3.206397      2.967398      4.871198
  H      -3.266501     -1.125219      3.725128
  H      -4.893011     -1.083745      1.240133
  H      -5.152047     -2.284136      2.504908
  H      -4.250984     -4.379990      0.108049
  H      -5.338347     -3.001092      0.206830
  H      -4.534966     -3.159086     -2.070433
  H      -2.870733     -3.280413     -1.563524
  H      -3.331002     -0.993862     -2.376807
  H      -4.658392     -0.830879     -1.271181
  H      -3.189067      0.057271      0.251525
  H      -1.817975     -0.318275     -0.782374
  H      -1.580447     -2.544232      0.112476
  H      -1.678201     -1.430361      1.483937
  H      -9.638928      0.553178      9.057403
  H      -9.011014     -0.235996     10.522917
  H     -10.742232     -0.129373     10.252041
  H     -10.561272     -1.689259      8.250988
  H      -9.946925     -2.462081      9.717500
  H      -7.612167     -1.862763      9.019341
  H      -8.265084     -1.099034      7.521881
  H      -8.463090     -5.207843      6.563452
  H      -6.496035     -6.364335      5.813996
  H      -5.641822     -4.814272      5.841630
  H      -7.509050     -7.216363      3.609474
  H      -8.647248     -6.110659      4.344312
  H      -9.170744     -6.633139      1.902460
  H      -7.715831     -5.751818      1.449637
  H      -9.238229     -3.985834      1.327806
  H     -10.320839     -4.670905      2.541564
  H      -9.132609     -3.740643      4.360960
  H      -8.847208     -2.507917      3.139941
  H      -6.700988     -2.998660      4.168208
  H      -6.689308     -3.635080      2.514151
  H      -1.372977      4.631055      7.757238
  H      -1.121824      4.203044      6.050209
  H       0.160582      3.901951      7.247853
  H      -1.338567      2.198147      8.403424
  H      -2.613086      2.499537      7.210370
  H       0.183158      1.381242      6.577090
  H      -1.108074      1.669581      5.377318
  H      -3.431410     -2.660427      5.386723
  H      -0.263756     -3.387991      5.898673
  H      -1.541676     -3.246682      4.733230
  H      -3.780586     -3.539775      7.188792
  H      -3.753583     -5.258292      7.495234
  H      -1.798046     -3.321752      8.838753
  H      -3.319866     -3.832238      9.558233
  H      -2.510446     -5.993126     10.049844
  H      -0.964293     -5.131850     10.044662
  H      -2.136254     -6.997643      7.947544
  H      -0.491135     -6.939094      8.577853
  H      -0.365514     -6.037028      6.274884
  H      -0.125576     -4.735282      7.430212
  N      -4.256062     -2.995132      4.887014
  H      -5.102177     -2.796553      5.453539
  H      -2.286416     -1.952338      7.269493
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.725889457198
  N      -2.929554     -3.749474      2.125117
  C      -1.928596     -4.588357      1.453144
  C      -1.650390     -5.867367      2.225871
  N      -2.885329     -6.375638      2.863971
  C      -3.937030     -6.820450      1.931714
  C      -5.266199     -6.770729      2.661076
  N      -5.370449     -5.528285      3.454452
  Mo     -3.745614     -4.473648      3.773503
  N      -2.576517     -5.312654      5.198236
  C      -2.766149     -6.760595      5.294857
  C      -2.568715     -7.382904      3.909222
  H      -3.773050     -7.010422      5.679395
  H      -2.043708     -7.214704      5.984168
  H      -3.208081     -8.265135      3.779840
  H      -1.528640     -7.709034      3.775098
  H      -6.068245     -6.838784      1.913102
  H      -5.374924     -7.649608      3.323812
  H      -3.956672     -6.124981      1.083136
  H      -3.729858     -7.833188      1.543442
  H      -0.974154     -4.055346      1.338974
  H      -2.274658     -4.824565      0.434174
  H      -0.956080     -5.657984      3.049160
  H      -1.192033     -6.633216      1.573504
  C      -1.144958      2.985017      2.770265
  C      -2.620198      3.332561      2.692733
  C      -3.469659      2.678910      3.758789
  O      -3.335504      1.238437      3.795693
  C      -3.996667      0.565060      2.817435
  O      -4.722533      1.075411      1.981472
  N      -3.714200     -0.757251      2.888674
  C      -4.364505     -1.685110      2.000331
  C      -3.441079     -2.652943      1.230198
  C      -4.311527     -3.269834      0.077203
  C      -3.892022     -2.807058     -1.328578
  C      -3.740934     -1.285089     -1.390416
  C      -2.740033     -0.757270     -0.326961
  C      -2.263465     -1.848191      0.638953
  C      -9.921852     -0.370250      9.801827
  C      -9.882117     -1.686964      9.027844
  C      -8.542596     -1.872740      8.335521
  O      -8.575665     -3.153118      7.647800
  C      -7.483584     -3.458541      6.912328
  O      -6.508046     -2.731655      6.786784
  N      -7.616699     -4.691616      6.341956
  C      -6.565553     -5.290214      5.550399
  C      -6.730952     -5.184616      4.004930
  C      -7.850529     -6.161439      3.568422
  C      -8.484761     -5.796498      2.226823
  C      -9.249300     -4.462510      2.329606
  C      -8.645801     -3.554646      3.413701
  C      -7.134639     -3.761386      3.536262
  C      -0.953866      3.883245      7.058389
  C      -1.528507      2.492897      7.348714
  C      -0.917614      1.444509      6.447768
  O      -1.517791      0.167678      6.777959
  C      -1.145143     -0.865298      5.996071
  O      -0.383577     -0.797812      5.053732
  N      -1.768921     -2.013971      6.410804
  C      -1.351512     -3.291298      5.830361
  C      -2.018908     -4.603193      6.392908
  C      -3.100796     -4.383841      7.480662
  C      -2.510744     -4.157776      8.874103
  C      -1.795068     -5.421805      9.387132
  C      -1.310440     -6.307634      8.230676
  C      -0.879779     -5.445335      7.044145
  H      -0.690832      3.319124      3.723183
  H      -0.596559      3.473797      1.956755
  H      -0.993154      1.892399      2.683198
  H      -3.032685      3.058892      1.713045
  H      -2.751377      4.420872      2.798843
  H      -4.522500      2.918049      3.623868
  H      -3.151569      2.995194      4.752349
  H      -3.230704     -1.103625      3.722133
  H      -4.892412     -1.070421      1.264952
  H      -5.138483     -2.263825      2.524915
  H      -4.289393     -4.366959      0.134747
  H      -5.367792     -2.990728      0.247922
  H      -4.643415     -3.144405     -2.067355
  H      -2.933486     -3.289333     -1.616165
  H      -3.418356     -0.982914     -2.408881
  H      -4.739623     -0.824133     -1.233503
  H      -3.201689      0.054900      0.240887
  H      -1.854403     -0.328958     -0.817463
  H      -1.589234     -2.518810      0.098947
  H      -1.686271     -1.408604      1.459596
  H      -9.773760      0.491869      9.146583
  H      -9.131721     -0.346395     10.569765
  H     -10.891473     -0.240874     10.304382
  H     -10.697178     -1.708972      8.280010
  H     -10.047791     -2.534979      9.705175
  H      -7.702435     -1.889774      9.048311
  H      -8.351616     -1.076979      7.610161
  H      -8.464613     -5.209851      6.552327
  H      -6.481481     -6.355751      5.813692
  H      -5.629501     -4.801955      5.846723
  H      -7.497396     -7.198504      3.594227
  H      -8.635901     -6.103740      4.339443
  H      -9.156822     -6.600218      1.896033
  H      -7.703632     -5.716871      1.454585
  H      -9.226580     -3.951629      1.357448
  H     -10.309092     -4.652215      2.555675
  H      -9.126236     -3.746074      4.381500
  H      -8.845494     -2.501009      3.181137
  H      -6.699447     -3.001412      4.195248
  H      -6.684532     -3.611997      2.544190
  H      -1.397327      4.631716      7.728457
  H      -1.160785      4.195422      6.015856
  H       0.145094      3.905503      7.199359
  H      -1.345597      2.218238      8.402095
  H      -2.621426      2.493195      7.206288
  H       0.161839      1.368762      6.593937
  H      -1.101703      1.652232      5.393401
  H      -3.423404     -2.652383      5.400138
  H      -0.258341     -3.383828      5.910470
  H      -1.534716     -3.236169      4.742524
  H      -3.780901     -3.571089      7.213980
  H      -3.731586     -5.291541      7.500162
  H      -1.796991     -3.312130      8.848057
  H      -3.304317     -3.858319      9.569206
  H      -2.467804     -6.005388     10.030045
  H      -0.946470     -5.123757     10.009096
  H      -2.107330     -7.006743      7.944743
  H      -0.470377     -6.932788      8.551578
  H      -0.375316     -6.034013      6.265700
  H      -0.126803     -4.731670      7.408855
  N      -4.248594     -2.987157      4.896009
  H      -5.087408     -2.792441      5.454676
  H      -2.281785     -1.949392      7.280329
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.724249064328
  N      -2.932320     -3.769203      2.110305
  C      -1.931123     -4.608970      1.435291
  C      -1.648758     -5.881829      2.217458
  N      -2.881827     -6.389663      2.860236
  C      -3.936807     -6.842672      1.930163
  C      -5.266031     -6.793254      2.658634
  N      -5.370736     -5.549288      3.444501
  Mo     -3.748053     -4.488344      3.761875
  N      -2.578995     -5.317405      5.192136
  C      -2.760606     -6.764155      5.295925
  C      -2.559570     -7.390945      3.912921
  H      -3.766159     -7.019778      5.682859
  H      -2.034646     -7.210948      5.987851
  H      -3.194936     -8.279833      3.788898
  H      -1.514692     -7.710934      3.782152
  H      -6.069677     -6.865992      1.910660
  H      -5.373332     -7.666930      3.325394
  H      -3.958749     -6.152219      1.075630
  H      -3.730419     -7.856691      1.546732
  H      -0.971600     -4.074050      1.310303
  H      -2.288048     -4.853264      0.413700
  H      -0.951871     -5.669782      3.038864
  H      -1.191710     -6.647346      1.566513
  C      -1.174083      3.029825      2.760958
  C      -2.678777      3.357039      2.747982
  C      -3.479631      2.662554      3.851544
  O      -3.315431      1.209386      3.836695
  C      -3.987109      0.562463      2.835906
  O      -4.720107      1.105765      2.015241
  N      -3.712185     -0.774413      2.879187
  C      -4.365958     -1.698660      1.985930
  C      -3.441302     -2.662899      1.219301
  C      -4.310444     -3.267739      0.062967
  C      -3.884268     -2.806754     -1.337949
  C      -3.722307     -1.282101     -1.390698
  C      -2.722136     -0.758855     -0.320926
  C      -2.256276     -1.865561      0.639141
  C      -9.878553     -0.385863      9.837432
  C      -9.877606     -1.688177      9.057385
  C      -8.550784     -1.889341      8.352499
  O      -8.596211     -3.170283      7.660305
  C      -7.496137     -3.474191      6.916280
  O      -6.505052     -2.698405      6.795287
  N      -7.629815     -4.711435      6.332723
  C      -6.577961     -5.305271      5.538827
  C      -6.734613     -5.196277      3.991297
  C      -7.857574     -6.167218      3.551145
  C      -8.486151     -5.801036      2.205771
  C      -9.242560     -4.458701      2.304969
  C      -8.637584     -3.549568      3.388003
  C      -7.128658     -3.768912      3.515842
  C      -0.907844      3.888960      7.042360
  C      -1.492680      2.510940      7.321217
  C      -0.889600      1.457362      6.412690
  O      -1.503192      0.175722      6.773683
  C      -1.146869     -0.865583      5.976010
  O      -0.391968     -0.810727      5.011058
  N      -1.769581     -2.014339      6.398967
  C      -1.355741     -3.295917      5.821965
  C      -2.027808     -4.598328      6.392302
  C      -3.123780     -4.352719      7.465783
  C      -2.540729     -4.123630      8.863378
  C      -1.837142     -5.385943      9.411540
  C      -1.334788     -6.280516      8.268996
  C      -0.885985     -5.434885      7.077355
  H      -0.693089      3.367840      3.693880
  H      -0.655125      3.521786      1.928358
  H      -0.999016      1.954289      2.673705
  H      -3.119627      3.095599      1.765414
  H      -2.837286      4.446125      2.879479
  H      -4.555720      2.906689      3.769868
  H      -3.122354      2.949741      4.856082
  H      -3.240979     -1.125926      3.702218
  H      -4.892688     -1.077552      1.251315
  H      -5.141501     -2.278896      2.507683
  H      -4.294194     -4.364442      0.114255
  H      -5.361199     -2.979492      0.233249
  H      -4.628161     -3.140861     -2.082343
  H      -2.930183     -3.295704     -1.616187
  H      -3.393583     -0.989189     -2.400645
  H      -4.712076     -0.808871     -1.240779
  H      -3.178131      0.064217      0.246512
  H      -1.829421     -0.337945     -0.799332
  H      -1.591345     -2.548632      0.090656
  H      -1.666193     -1.437202      1.466406
  H      -9.708647      0.477361      9.160035
  H      -9.091312     -0.371256     10.609246
  H     -10.841656     -0.247055     10.355252
  H     -10.682062     -1.697723      8.310451
  H     -10.065926     -2.532401      9.747243
  H      -7.724430     -1.911252      9.072874
  H      -8.340954     -1.101133      7.617906
  H      -8.479117     -5.233519      6.543978
  H      -6.495021     -6.371706      5.799291
  H      -5.641152     -4.817135      5.839059
  H      -7.508998     -7.208183      3.579936
  H      -8.645085     -6.104920      4.321575
  H      -9.160989     -6.602107      1.874460
  H      -7.702453     -5.726558      1.434496
  H      -9.215646     -3.951750      1.330335
  H     -10.302594     -4.639194      2.531777
  H      -9.123572     -3.731842      4.359023
  H      -8.829276     -2.491999      3.148849
  H      -6.694262     -3.011773      4.169798
  H      -6.676808     -3.628032      2.524877
  H      -1.348274      4.650126      7.692823
  H      -1.082638      4.197115      6.018820
  H       0.160948      3.893189      7.205654
  H      -1.313431      2.230626      8.369512
  H      -2.583812      2.527610      7.179835
  H       0.219455      1.381817      6.542382
  H      -1.100988      1.668411      5.336236
  H      -3.424075     -2.657404      5.383453
  H      -0.261495     -3.392299      5.903509
  H      -1.541097     -3.243070      4.736714
  H      -3.797242     -3.535368      7.177107
  H      -3.761567     -5.243453      7.490099
  H      -1.821041     -3.303952      8.829849
  H      -3.338151     -3.798967      9.538522
  H      -2.528155     -5.950925     10.048146
  H      -0.991503     -5.097141     10.053966
  H      -2.131909     -6.973049      7.973345
  H      -0.493496     -6.906544      8.614650
  H      -0.362462     -6.027202      6.312864
  H      -0.137804     -4.724347      7.454503
  N      -4.254938     -2.999492      4.876534
  H      -5.101565     -2.808060      5.434594
  H      -2.274661     -1.950095      7.273210
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.725354742674
  N      -2.943501     -3.753748      2.114134
  C      -1.944071     -4.591548      1.437024
  C      -1.659812     -5.866101      2.215743
  N      -2.890383     -6.375345      2.861834
  C      -3.944754     -6.829812      1.936494
  C      -5.273215     -6.783815      2.667139
  N      -5.378824     -5.540488      3.453167
  Mo     -3.757526     -4.473029      3.766144
  N      -2.583904     -5.300797      5.193233
  C      -2.765707     -6.749181      5.294623
  C      -2.568593     -7.375383      3.911485
  H      -3.769456     -7.004346      5.683967
  H      -2.039779     -7.197911      5.981342
  H      -3.205470     -8.260669      3.787747
  H      -1.528316     -7.698110      3.779023
  H      -6.077146     -6.856666      1.922138
  H      -5.378157     -7.658908      3.334086
  H      -3.970219     -6.139419      1.084347
  H      -3.736994     -7.843585      1.553025
  H      -0.987281     -4.054367      1.312660
  H      -2.302019     -4.832894      0.417492
  H      -0.959625     -5.653369      3.035363
  H      -1.204573     -6.631618      1.563202
  C      -1.168246      3.005167      2.780593
  C      -2.661857      3.353532      2.737204
  C      -3.487656      2.685055      3.831646
  O      -3.336382      1.234438      3.834794
  C      -4.007919      0.585031      2.841711
  O      -4.744741      1.138545      2.028553
  N      -3.724505     -0.763006      2.877342
  C      -4.374250     -1.688303      1.983950
  C      -3.450641     -2.656832      1.219488
  C      -4.306241     -3.275998      0.066952
  C      -3.871961     -2.802021     -1.318568
  C      -3.731677     -1.280633     -1.387166
  C      -2.738675     -0.753880     -0.325921
  C      -2.269427     -1.858242      0.631242
  C      -9.937709     -0.369852      9.784845
  C      -9.888131     -1.695657      9.030107
  C      -8.558885     -1.879472      8.333067
  O      -8.589683     -3.169141      7.664161
  C      -7.499667     -3.469868      6.922745
  O      -6.516169     -2.724130      6.784578
  N      -7.629219     -4.699286      6.350839
  C      -6.576384     -5.294388      5.553022
  C      -6.740889     -5.199509      4.003104
  C      -7.849680     -6.194483      3.575103
  C      -8.486899     -5.856420      2.222613
  C      -9.263748     -4.524152      2.302451
  C      -8.666484     -3.587747      3.376609
  C      -7.153766     -3.779048      3.508797
  C      -0.829117      3.883146      7.064905
  C      -1.432843      2.518709      7.368653
  C      -0.859828      1.449288      6.452289
  O      -1.485075      0.197682      6.774767
  C      -1.145299     -0.852195      5.964151
  O      -0.396262     -0.805843      4.982756
  N      -1.773297     -1.998695      6.393639
  C      -1.360595     -3.276609      5.817254
  C      -2.022420     -4.585847      6.384309
  C      -3.105092     -4.356771      7.469821
  C      -2.517473     -4.137373      8.871343
  C      -1.818433     -5.406578      9.400564
  C      -1.321292     -6.288420      8.235212
  C      -0.876628     -5.422930      7.046832
  H      -0.709620      3.336761      3.718555
  H      -0.627309      3.487757      1.956631
  H      -1.004837      1.926307      2.695827
  H      -3.085835      3.088562      1.756877
  H      -2.808189      4.440574      2.854351
  H      -4.558849      2.938746      3.728235
  H      -3.143060      2.979393      4.837770
  H      -3.253381     -1.103968      3.689854
  H      -4.898967     -1.066974      1.246863
  H      -5.151954     -2.265910      2.511263
  H      -4.262619     -4.378307      0.120972
  H      -5.365806     -3.012855      0.230857
  H      -4.593593     -3.152134     -2.057807
  H      -2.918111     -3.266793     -1.577876
  H      -3.406509     -0.978387     -2.389070
  H      -4.719312     -0.825835     -1.240923
  H      -3.196809      0.070202      0.244440
  H      -1.846999     -0.330481     -0.813060
  H      -1.604193     -2.539890      0.079051
  H      -1.678575     -1.428174      1.455706
  H      -9.806205      0.492516      9.108429
  H      -9.147862     -0.322200     10.548890
  H     -10.907937     -0.249002     10.284540
  H     -10.692274     -1.737870      8.287159
  H     -10.048599     -2.532631      9.722187
  H      -7.719228     -1.869918      9.044650
  H      -8.380174     -1.091404      7.580197
  H      -8.469375     -5.220897      6.570344
  H      -6.483566     -6.362257      5.821800
  H      -5.643945     -4.799011      5.845912
  H      -7.484359     -7.232274      3.617160
  H      -8.636928     -6.135631      4.345185
  H      -9.150867     -6.675323      1.902547
  H      -7.704319     -5.778523      1.448887
  H      -9.246053     -4.028440      1.315182
  H     -10.323577     -4.720192      2.532189
  H      -9.147192     -3.765240      4.353231
  H      -8.873464     -2.534662      3.123365
  H      -6.724049     -2.999599      4.158322
  H      -6.705806     -3.643109      2.505880
  H      -1.241440      4.644900      7.759038
  H      -1.058128      4.196822      6.019440
  H       0.279740      3.878472      7.180585
  H      -1.239135      2.248948      8.416349
  H      -2.525813      2.542500      7.245194
  H       0.211986      1.340215      6.587586
  H      -1.041060      1.656713      5.406179
  H      -3.432160     -2.641114      5.387753
  H      -0.267155     -3.364889      5.895614
  H      -1.547014     -3.227032      4.732512
  H      -3.776151     -3.535518      7.192565
  H      -3.740976     -5.256063      7.493916
  H      -1.794466     -3.300587      8.844251
  H      -3.318089     -3.825114      9.562000
  H      -2.510420     -5.989377     10.039030
  H      -0.967191     -5.115368     10.046591
  H      -2.122454     -6.987039      7.935936
  H      -0.482643     -6.917420      8.567287
  H      -0.357869     -6.010017      6.267765
  H      -0.126071     -4.704164      7.423988
  N      -4.260144     -2.982239      4.889050
  H      -5.113711     -2.789487      5.459245
  H      -2.274235     -1.933025      7.273721
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.723808397003
  N      -2.935338     -3.755832      2.128492
  C      -1.937323     -4.593185      1.450738
  C      -1.653182     -5.871342      2.221290
  N      -2.885658     -6.381087      2.863653
  C      -3.937200     -6.827966      1.933203
  C      -5.265510     -6.779342      2.664020
  N      -5.368845     -5.536748      3.457290
  Mo     -3.746582     -4.481564      3.776309
  N      -2.576496     -5.318922      5.199849
  C      -2.758120     -6.768842      5.293242
  C      -2.563624     -7.388602      3.907079
  H      -3.762220     -7.023722      5.680711
  H      -2.031790     -7.219986      5.979004
  H      -3.201858     -8.271476      3.778369
  H      -1.523202     -7.712657      3.768659
  H      -6.068598     -6.848210      1.917970
  H      -5.372892     -7.658563      3.327413
  H      -3.958859     -6.133800      1.084511
  H      -3.727969     -7.840281      1.545465
  H      -0.985621     -4.058822      1.331682
  H      -2.287111     -4.828893      0.434472
  H      -0.956009     -5.662616      3.042289
  H      -1.197255     -6.636346      1.566071
  C      -1.173602      3.031571      2.779304
  C      -2.644581      3.350370      2.705920
  C      -3.481955      2.682335      3.775579
  O      -3.336784      1.243354      3.809947
  C      -4.003228      0.567868      2.835139
  O      -4.747804      1.087928      2.010091
  N      -3.711195     -0.760157      2.895486
  C      -4.367212     -1.685345      2.008051
  C      -3.447123     -2.658622      1.235751
  C      -4.323663     -3.273173      0.085132
  C      -3.914406     -2.805598     -1.315917
  C      -3.759081     -1.286943     -1.373601
  C      -2.742332     -0.764675     -0.324859
  C      -2.265399     -1.860781      0.636052
  C      -9.868613     -0.325886      9.748646
  C      -9.825801     -1.671949      8.994845
  C      -8.493953     -1.878181      8.303433
  O      -8.540284     -3.170976      7.635143
  C      -7.464139     -3.480166      6.893308
  O      -6.500488     -2.779145      6.746943
  N      -7.608815     -4.697634      6.340537
  C      -6.561174     -5.297537      5.549380
  C      -6.727185     -5.191298      4.005696
  C      -7.850613     -6.162152      3.569565
  C      -8.484531     -5.793288      2.229125
  C      -9.243713     -4.457116      2.333670
  C      -8.634225     -3.553230      3.417405
  C      -7.124001     -3.767031      3.538269
  C      -0.958208      3.883830      7.075820
  C      -1.535622      2.487099      7.346765
  C      -0.911993      1.449922      6.443877
  O      -1.513249      0.159896      6.781586
  C      -1.145920     -0.868645      5.995320
  O      -0.388393     -0.801586      5.048553
  N      -1.775662     -2.014894      6.408616
  C      -1.356251     -3.292485      5.835507
  C      -2.023469     -4.606013      6.396492
  C      -3.115075     -4.392724      7.481603
  C      -2.537382     -4.169279      8.885126
  C      -1.822321     -5.434208      9.393843
  C      -1.315686     -6.310527      8.229916
  C      -0.880525     -5.440005      7.052688
  H      -0.725745      3.374116      3.727697
  H      -0.635947      3.532259      1.956880
  H      -1.008240      1.934768      2.693642
  H      -3.050449      3.069707      1.734013
  H      -2.791611      4.433816      2.806570
  H      -4.535959      2.911759      3.648170
  H      -3.158983      2.998294      4.767569
  H      -3.215987     -1.108932      3.716807
  H      -4.895536     -1.068940      1.271759
  H      -5.143516     -2.263084      2.536517
  H      -4.296400     -4.367302      0.133769
  H      -5.375042     -2.998085      0.266486
  H      -4.669130     -3.141870     -2.050364
  H      -2.963730     -3.286056     -1.608588
  H      -3.451970     -0.984461     -2.380502
  H      -4.741288     -0.828711     -1.206094
  H      -3.190192      0.056918      0.249325
  H      -1.856814     -0.343582     -0.831112
  H      -1.602147     -2.543083      0.088145
  H      -1.672192     -1.424539      1.454124
  H      -9.718063      0.518103      9.081360
  H      -9.091227     -0.287066     10.519226
  H     -10.831280     -0.176370     10.242626
  H     -10.638518     -1.711254      8.237309
  H      -9.994181     -2.509504      9.692511
  H      -7.651280     -1.881230      9.018651
  H      -8.304828     -1.093371      7.553068
  H      -8.451722     -5.214802      6.557338
  H      -6.478815     -6.362924      5.813808
  H      -5.625514     -4.813686      5.846178
  H      -7.501757     -7.200639      3.593715
  H      -8.635289     -6.102408      4.341021
  H      -9.160222     -6.593786      1.898254
  H      -7.703971     -5.716114      1.456434
  H      -9.220097     -3.945339      1.361485
  H     -10.304386     -4.643239      2.561275
  H      -9.114588     -3.743634      4.385076
  H      -8.829705     -2.499458      3.186129
  H      -6.683891     -3.008503      4.197798
  H      -6.672403     -3.619271      2.545853
  H      -1.410760      4.631340      7.727371
  H      -1.135779      4.198111      6.040301
  H       0.125059      3.910396      7.249032
  H      -1.364951      2.197300      8.398963
  H      -2.630111      2.486664      7.189048
  H       0.185412      1.387094      6.593279
  H      -1.103935      1.666642      5.375426
  H      -3.428193     -2.655182      5.398229
  H      -0.263006     -3.382814      5.917477
  H      -1.537625     -3.240861      4.748047
  H      -3.797957     -3.578648      7.216382
  H      -3.744387     -5.307455      7.489991
  H      -1.821719     -3.317477      8.873462
  H      -3.345833     -3.873739      9.578861
  H      -2.501792     -6.028654     10.022408
  H      -0.981593     -5.136077     10.033329
  H      -2.107565     -7.015676      7.930012
  H      -0.472639     -6.932795      8.553016
  H      -0.361628     -6.023442      6.275929
  H      -0.136653     -4.720130      7.424843
  N      -4.250764     -2.993755      4.896876
  H      -5.094356     -2.793596      5.455259
  H      -2.279066     -1.950670      7.288931
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -5759.643623044632
  N      -2.930665     -3.767711      2.110826
  C      -1.929530     -4.606075      1.437203
  C      -1.645328     -5.878985      2.216138
  N      -2.877270     -6.387813      2.858293
  C      -3.929465     -6.840341      1.927834
  C      -5.258736     -6.791911      2.655121
  N      -5.366638     -5.547340      3.443547
  Mo     -3.745635     -4.486986      3.762032
  N      -2.575753     -5.316268      5.192254
  C      -2.754158     -6.764588      5.292718
  C      -2.555960     -7.390149      3.908534
  H      -3.757644     -7.022251      5.680770
  H      -2.026657     -7.211776      5.981375
  H      -3.192380     -8.276272      3.782939
  H      -1.513701     -7.712805      3.776059
  H      -6.059099     -6.864989      1.905577
  H      -5.366374     -7.668054      3.320014
  H      -3.950801     -6.149827      1.074931
  H      -3.721208     -7.854039      1.543900
  H      -0.975558     -4.071584      1.317259
  H      -2.280666     -4.848918      0.419144
  H      -0.949593     -5.665356      3.037220
  H      -1.186434     -6.644675      1.564955
  C      -1.147513      3.016990      2.776369
  C      -2.642174      3.350743      2.750167
  C      -3.459105      2.662995      3.837049
  O      -3.311200      1.210882      3.826768
  C      -3.981010      0.558138      2.831795
  O      -4.711982      1.087797      2.008507
  N      -3.701430     -0.771082      2.876452
  C      -4.360115     -1.693756      1.987791
  C      -3.442890     -2.664935      1.219484
  C      -4.322613     -3.272572      0.070676
  C      -3.919945     -2.804435     -1.334758
  C      -3.763222     -1.281022     -1.380728
  C      -2.738311     -0.764692     -0.330089
  C      -2.264129     -1.868624      0.624701
  C      -9.814792     -0.362550      9.823840
  C      -9.827272     -1.671218      9.045438
  C      -8.512372     -1.888299      8.326946
  O      -8.572801     -3.176137      7.640862
  C      -7.484766     -3.484179      6.899406
  O      -6.507930     -2.735012      6.770331
  N      -7.623760     -4.712713      6.325414
  C      -6.571944     -5.304647      5.534138
  C      -6.730368     -5.197298      3.988827
  C      -7.851709     -6.169055      3.548481
  C      -8.481250     -5.799878      2.205615
  C      -9.240931     -4.461811      2.309595
  C      -8.636497     -3.556718      3.393282
  C      -7.126827     -3.772568      3.518123
  C      -0.980350      3.882742      7.047166
  C      -1.533576      2.487796      7.340964
  C      -0.919233      1.444263      6.438970
  O      -1.515860      0.165743      6.768412
  C      -1.149835     -0.865422      5.984657
  O      -0.391684     -0.798853      5.040031
  N      -1.776865     -2.011792      6.400834
  C      -1.358523     -3.293019      5.825956
  C      -2.032929     -4.594993      6.395791
  C      -3.135075     -4.346017      7.461853
  C      -2.559044     -4.116972      8.859970
  C      -1.858834     -5.380563      9.410391
  C      -1.345612     -6.273572      8.274829
  C      -0.894457     -5.426575      7.090248
  H      -0.676110      3.346503      3.714787
  H      -0.621207      3.510927      1.949081
  H      -0.977103      1.938284      2.684479
  H      -3.070375      3.094063      1.767799
  H      -2.795098      4.436859      2.881000
  H      -4.525298      2.913623      3.740928
  H      -3.112909      2.948765      4.841951
  H      -3.214996     -1.123007      3.716684
  H      -4.884537     -1.072440      1.252325
  H      -5.138388     -2.267600      2.513996
  H      -4.296737     -4.367026      0.115230
  H      -5.372637     -2.993444      0.257837
  H      -4.679272     -3.135193     -2.070978
  H      -2.966821     -3.291052     -1.633893
  H      -3.461851     -0.977726     -2.399739
  H      -4.754361     -0.812855     -1.198502
  H      -3.179450      0.060676      0.241096
  H      -1.850624     -0.350301     -0.827798
  H      -1.605581     -2.545315      0.076270
  H      -1.674054     -1.438906      1.440503
  H      -9.646543      0.491710      9.142554
  H      -9.019846     -0.345613     10.588583
  H     -10.768405     -0.217593     10.354041
  H     -10.631800     -1.678893      8.302626
  H     -10.019379     -2.504259      9.738435
  H      -7.678155     -1.907132      9.044357
  H      -8.304635     -1.108650      7.580573
  H      -8.471020     -5.232920      6.537839
  H      -6.485160     -6.369006      5.795815
  H      -5.637739     -4.812325      5.831862
  H      -7.502061     -7.208116      3.574990
  H      -8.638992     -6.108974      4.318451
  H      -9.154874     -6.600192      1.872116
  H      -7.698498     -5.721772      1.435109
  H      -9.217581     -3.951506      1.338589
  H     -10.300140     -4.646675      2.537078
  H      -9.119881     -3.743886      4.361255
  H      -8.830619     -2.501452      3.158996
  H      -6.692627     -3.017293      4.175523
  H      -6.675429     -3.627442      2.529212
  H      -1.420866      4.620317      7.733300
  H      -1.207982      4.209264      6.013812
  H       0.123440      3.902347      7.164946
  H      -1.339173      2.213905      8.388168
  H      -2.625471      2.480212      7.209086
  H       0.164079      1.365427      6.579353
  H      -1.109782      1.661205      5.386339
  H      -3.428481     -2.655695      5.382057
  H      -0.264444     -3.390005      5.910945
  H      -1.540705     -3.240358      4.738808
  H      -3.806213     -3.525972      7.170391
  H      -3.774339     -5.235830      7.481707
  H      -1.839008     -3.299912      8.829406
  H      -3.357687     -3.789486      9.529937
  H      -2.552281     -5.945972     10.037215
  H      -1.022660     -5.094722     10.057857
  H      -2.135646     -6.966897      7.977127
  H      -0.503267     -6.896468      8.623685
  H      -0.362010     -6.015056      6.332132
  H      -0.155553     -4.713284      7.472078
  N      -4.253565     -2.999596      4.877125
  H      -5.092130     -2.809775      5.434937
  H      -2.274852     -1.945695      7.281266
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.721742237504
  N      -2.930771     -3.764939      2.106472
  C      -1.927795     -4.603480      1.434286
  C      -1.644098     -5.874832      2.215965
  N      -2.875978     -6.383397      2.857595
  C      -3.928102     -6.837595      1.926523
  C      -5.258102     -6.789597      2.652461
  N      -5.368483     -5.545202      3.439667
  Mo     -3.747754     -4.482770      3.758552
  N      -2.577541     -5.309553      5.190640
  C      -2.754930     -6.756951      5.293105
  C      -2.555096     -7.383932      3.909524
  H      -3.758527     -7.014883      5.681579
  H      -2.027218     -7.203213      5.982309
  H      -3.191097     -8.271127      3.784828
  H      -1.512307     -7.706023      3.778699
  H      -6.058217     -6.863649      1.902023
  H      -5.365453     -7.664534      3.317465
  H      -3.949143     -6.147601      1.072695
  H      -3.719927     -7.851480      1.543666
  H      -0.971679     -4.067598      1.314237
  H      -2.279084     -4.848562      0.413539
  H      -0.949075     -5.659900      3.037841
  H      -1.184403     -6.640335      1.566410
  C      -1.109234      2.991126      2.756686
  C      -2.613204      3.346452      2.743828
  C      -3.429680      2.666230      3.843204
  O      -3.288878      1.208371      3.823249
  C      -3.969664      0.566645      2.825849
  O      -4.699715      1.107797      2.009979
  N      -3.697460     -0.768294      2.864683
  C      -4.359248     -1.692228      1.977749
  C      -3.443047     -2.663219      1.212940
  C      -4.319900     -3.273858      0.066470
  C      -3.915332     -2.808313     -1.339276
  C      -3.760390     -1.283072     -1.389825
  C      -2.737758     -0.763457     -0.338065
  C      -2.265662     -1.867225      0.618920
  C      -9.868936     -0.409810      9.873442
  C      -9.878351     -1.702536      9.085791
  C      -8.562195     -1.902942      8.365184
  O      -8.610489     -3.183922      7.666786
  C      -7.510207     -3.477995      6.920439
  O      -6.516868     -2.682461      6.804159
  N      -7.637657     -4.720622      6.327983
  C      -6.582354     -5.305833      5.531742
  C      -6.736584     -5.197938      3.983651
  C      -7.852940     -6.175179      3.540643
  C      -8.480847     -5.809726      2.194380
  C      -9.246475     -4.472944      2.294612
  C      -8.648431     -3.562830      3.379630
  C      -7.138202     -3.772725      3.509315
  C      -0.945755      3.892262      7.035787
  C      -1.507981      2.508522      7.339481
  C      -0.907568      1.453423      6.436006
  O      -1.508580      0.183444      6.770961
  C      -1.149287     -0.856707      5.981599
  O      -0.390318     -0.797940      5.024635
  N      -1.777543     -2.004659      6.401029
  C      -1.360369     -3.286565      5.822886
  C      -2.033276     -4.586707      6.394686
  C      -3.132516     -4.333042      7.460951
  C      -2.551955     -4.103973      8.855990
  C      -1.852556     -5.367134      9.413619
  C      -1.343703     -6.262971      8.281440
  C      -0.892718     -5.419772      7.092217
  H      -0.628161      3.315024      3.691370
  H      -0.580378      3.475449      1.928255
  H      -0.946979      1.918216      2.664814
  H      -3.054851      3.093887      1.757922
  H      -2.756319      4.437112      2.877507
  H      -4.501991      2.931238      3.755833
  H      -3.072612      2.946262      4.852680
  H      -3.213292     -1.118506      3.699905
  H      -4.883648     -1.070677      1.242313
  H      -5.137024     -2.264434      2.504890
  H      -4.291702     -4.370765      0.114642
  H      -5.371818     -2.995889      0.251537
  H      -4.670687     -3.141794     -2.074481
  H      -2.961533     -3.294886     -1.633849
  H      -3.455839     -0.981938     -2.412508
  H      -4.756020     -0.812664     -1.210344
  H      -3.179840      0.064228      0.230364
  H      -1.849949     -0.351307     -0.832560
  H      -1.606833     -2.543868      0.072357
  H      -1.677431     -1.436829      1.434375
  H      -9.702491      0.456832      9.190986
  H      -9.071572     -0.395299     10.640702
  H     -10.827343     -0.277751     10.406018
  H     -10.678110     -1.706699      8.347802
  H     -10.067880     -2.541530      9.771080
  H      -7.732261     -1.923281      9.083023
  H      -8.356680     -1.115834      7.627204
  H      -8.483059     -5.248395      6.538698
  H      -6.492276     -6.371398      5.790643
  H      -5.649207     -4.809729      5.831242
  H      -7.498562     -7.214251      3.569031
  H      -8.642424     -6.117738      4.309192
  H      -9.150373     -6.614048      1.859967
  H      -7.695988     -5.728943      1.425258
  H      -9.222460     -3.963743      1.321898
  H     -10.305393     -4.661276      2.519554
  H      -9.134053     -3.750515      4.348358
  H      -8.846217     -2.506526      3.142771
  H      -6.709579     -3.014984      4.166154
  H      -6.685515     -3.626892      2.520398
  H      -1.377235      4.639466      7.725529
  H      -1.179719      4.214720      6.000681
  H       0.159986      3.901076      7.144575
  H      -1.309043      2.239192      8.384720
  H      -2.598341      2.511928      7.216118
  H       0.171749      1.364648      6.569293
  H      -1.101150      1.664888      5.387242
  H      -3.428978     -2.648228      5.379877
  H      -0.265828     -3.382656      5.906089
  H      -1.544675     -3.234068      4.735780
  H      -3.801897     -3.511774      7.166308
  H      -3.771668     -5.216025      7.486184
  H      -1.834085     -3.294025      8.819930
  H      -3.345789     -3.772788      9.523203
  H      -2.546234     -5.926992     10.044128
  H      -1.013387     -5.082051     10.059468
  H      -2.134176     -6.954333      7.987173
  H      -0.500799     -6.887097      8.633388
  H      -0.361748     -6.009595      6.334871
  H      -0.152092     -4.708039      7.473854
  N      -4.258021     -2.994828      4.873863
  H      -5.098518     -2.807040      5.431738
  H      -2.270762     -1.939557      7.281401
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.724268465496
  N      -2.937638     -3.761862      2.120446
  C      -1.939793     -4.597026      1.440085
  C      -1.649977     -5.873092      2.214087
  N      -2.879911     -6.386244      2.860968
  C      -3.933984     -6.838353      1.933694
  C      -5.261980     -6.792959      2.666363
  N      -5.365032     -5.549830      3.455688
  Mo     -3.745006     -4.487337      3.772343
  N      -2.569667     -5.319253      5.195478
  C      -2.744740     -6.769891      5.292453
  C      -2.552144     -7.391256      3.906534
  H      -3.746175     -7.030404      5.684070
  H      -2.013375     -7.216815      5.976796
  H      -3.187642     -8.277621      3.781078
  H      -1.510280     -7.711640      3.767674
  H      -6.065484     -6.865343      1.920666
  H      -5.367546     -7.670938      3.331357
  H      -3.959402     -6.146200      1.082341
  H      -3.723659     -7.850948      1.547378
  H      -0.987988     -4.060140      1.316514
  H      -2.294789     -4.835767      0.424461
  H      -0.950123     -5.659989      3.032553
  H      -1.193222     -6.637524      1.558987
  C      -1.185491      3.041138      2.794225
  C      -2.663150      3.354319      2.738166
  C      -3.486258      2.673445      3.814438
  O      -3.331520      1.232666      3.832963
  C      -3.994215      0.564817      2.848499
  O      -4.734146      1.095575      2.023021
  N      -3.705895     -0.766995      2.896808
  C      -4.367497     -1.688618      2.010185
  C      -3.451181     -2.660861      1.233285
  C      -4.333025     -3.268972      0.085369
  C      -3.932327     -2.794023     -1.315577
  C      -3.776764     -1.274504     -1.364422
  C      -2.751152     -0.760998     -0.322286
  C      -2.272876     -1.863547      0.631588
  C      -9.831742     -0.312447      9.731363
  C      -9.808605     -1.654598      8.979295
  C      -8.480462     -1.873051      8.284517
  O      -8.533870     -3.170204      7.623319
  C      -7.456023     -3.493487      6.886808
  O      -6.490765     -2.801763      6.736463
  N      -7.604062     -4.704011      6.336474
  C      -6.556265     -5.306062      5.547065
  C      -6.721860     -5.200517      4.003094
  C      -7.848273     -6.168642      3.568182
  C      -8.481058     -5.799586      2.227470
  C      -9.235942     -4.460799      2.331135
  C      -8.622891     -3.555122      3.412728
  C      -7.113047     -3.775210      3.532220
  C      -0.964461      3.880641      7.053688
  C      -1.523151      2.483258      7.344538
  C      -0.906014      1.441716      6.441648
  O      -1.507133      0.158475      6.775903
  C      -1.145640     -0.874026      5.988351
  O      -0.389814     -0.810413      5.035749
  N      -1.775691     -2.019168      6.405659
  C      -1.355987     -3.295709      5.830670
  C      -2.025793     -4.604856      6.395704
  C      -3.125619     -4.376228      7.469605
  C      -2.556113     -4.154971      8.878390
  C      -1.856444     -5.421749      9.406969
  C      -1.338951     -6.301335      8.250102
  C      -0.888368     -5.435085      7.071308
  H      -0.728494      3.386597      3.733812
  H      -0.656454      3.534266      1.966057
  H      -1.015354      1.951114      2.714518
  H      -3.072218      3.080792      1.763582
  H      -2.821674      4.437094      2.849371
  H      -4.544466      2.904914      3.702547
  H      -3.154748      2.979208      4.807912
  H      -3.218580     -1.115854      3.716518
  H      -4.896538     -1.068290      1.277513
  H      -5.143379     -2.265620      2.538495
  H      -4.304790     -4.363509      0.127112
  H      -5.382298     -2.993898      0.275159
  H      -4.690226     -3.124077     -2.046595
  H      -2.985192     -3.273784     -1.615882
  H      -3.480670     -0.968659     -2.372607
  H      -4.755549     -0.815402     -1.183009
  H      -3.189403      0.064138      0.253232
  H      -1.866245     -0.345256     -0.830353
  H      -1.612693     -2.546467      0.076101
  H      -1.674541     -1.431251      1.449884
  H      -9.674993      0.527531      9.058527
  H      -9.046449     -0.277499     10.496085
  H     -10.789797     -0.163148     10.240757
  H     -10.619690     -1.687179      8.221529
  H      -9.988994     -2.484538      9.680339
  H      -7.640184     -1.874016      9.001285
  H      -8.283789     -1.099445      7.528610
  H      -8.450532     -5.215156      6.551799
  H      -6.472197     -6.371537      5.813134
  H      -5.621211     -4.819934      5.841470
  H      -7.502434     -7.208278      3.593920
  H      -8.632328     -6.105313      4.340146
  H      -9.159028     -6.598613      1.897305
  H      -7.700223     -5.725460      1.454273
  H      -9.213564     -3.951234      1.356976
  H     -10.296801     -4.643667      2.561867
  H      -9.103976     -3.739753      4.382517
  H      -8.813907     -2.500313      3.177948
  H      -6.670301     -3.016459      4.190162
  H      -6.661431     -3.632865      2.538186
  H      -1.404777      4.620207      7.729183
  H      -1.177639      4.200363      6.024318
  H       0.127244      3.905109      7.186363
  H      -1.333268      2.211246      8.397328
  H      -2.618652      2.467935      7.205372
  H       0.187140      1.370832      6.584167
  H      -1.099963      1.658948      5.377891
  H      -3.427445     -2.658980      5.394656
  H      -0.262753     -3.389121      5.911837
  H      -1.539181     -3.243362      4.744456
  H      -3.800100     -3.559649      7.191331
  H      -3.763387     -5.283566      7.478440
  H      -1.828965     -3.315150      8.863176
  H      -3.364913     -3.842702      9.561061
  H      -2.553476     -6.008970     10.029562
  H      -1.020214     -5.133585     10.063232
  H      -2.134280     -7.001843      7.941773
  H      -0.499517     -6.923578      8.585610
  H      -0.356122     -6.018617      6.300401
  H      -0.146444     -4.713588      7.453745
  N      -4.249980     -2.999643      4.893474
  H      -5.095440     -2.805440      5.459780
  H      -2.272798     -1.954892      7.291879
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.723965159391
  N      -2.938836     -3.740267      2.130307
  C      -1.939221     -4.575566      1.449940
  C      -1.651271     -5.852234      2.224131
  N      -2.881414     -6.365550      2.868462
  C      -3.933374     -6.817080      1.939648
  C      -5.261718     -6.772303      2.671443
  N      -5.368738     -5.530928      3.462103
  Mo     -3.747017     -4.469167      3.779646
  N      -2.570872     -5.301510      5.202932
  C      -2.747840     -6.750950      5.297676
  C      -2.555178     -7.370429      3.911459
  H      -3.750070     -7.009558      5.690933
  H      -2.016322     -7.199570      5.979861
  H      -3.192187     -8.254775      3.785222
  H      -1.514343     -7.692122      3.771030
  H      -6.066807     -6.843344      1.926488
  H      -5.365619     -7.650149      3.335638
  H      -3.957793     -6.123521      1.090019
  H      -3.722125     -7.829260      1.553196
  H      -0.983399     -4.036040      1.324496
  H      -2.295814     -4.814446      0.429474
  H      -0.952761     -5.640762      3.044877
  H      -1.194659     -6.615587      1.569661
  C      -1.125124      3.013466      2.747388
  C      -2.607817      3.351624      2.686868
  C      -3.437761      2.696370      3.779568
  O      -3.297240      1.253340      3.809073
  C      -3.986312      0.593369      2.836979
  O      -4.737336      1.139337      2.029356
  N      -3.702255     -0.746376      2.886537
  C      -4.369304     -1.672757      2.005062
  C      -3.454954     -2.648675      1.234035
  C      -4.326887     -3.279266      0.094533
  C      -3.920786     -2.804104     -1.303330
  C      -3.781874     -1.283578     -1.373953
  C      -2.760299     -0.757303     -0.338951
  C      -2.278332     -1.851630      0.623171
  C     -10.069200     -0.414589      9.788005
  C      -9.968261     -1.744398      9.026782
  C      -8.613767     -1.897255      8.361921
  O      -8.610040     -3.178577      7.680037
  C      -7.508400     -3.459820      6.934217
  O      -6.519902     -2.689370      6.805368
  N      -7.625381     -4.699175      6.356747
  C      -6.570747     -5.291075      5.558873
  C      -6.732974     -5.192312      4.008642
  C      -7.844998     -6.180994      3.575066
  C      -8.479358     -5.833215      2.225004
  C      -9.254326     -4.501115      2.311779
  C      -8.655038     -3.573233      3.390249
  C      -7.142961     -3.769961      3.520971
  C      -0.789821      3.909786      7.031886
  C      -1.411749      2.546493      7.333300
  C      -0.833734      1.469808      6.430982
  O      -1.468048      0.201913      6.800246
  C      -1.135922     -0.850436      5.992053
  O      -0.386446     -0.808062      5.011755
  N      -1.775461     -1.994506      6.415223
  C      -1.358818     -3.273197      5.840408
  C      -2.018848     -4.591380      6.397784
  C      -3.100962     -4.395029      7.489676
  C      -2.521728     -4.186734      8.895028
  C      -1.815593     -5.459129      9.390902
  C      -1.309742     -6.319477      8.211034
  C      -0.874994     -5.427166      7.039647
  H      -0.661225      3.365168      3.684733
  H      -0.587973      3.492200      1.915834
  H      -0.971100      1.920526      2.674965
  H      -3.033661      3.066754      1.712521
  H      -2.745535      4.442445      2.783717
  H      -4.502233      2.939401      3.670237
  H      -3.092968      3.010893      4.772269
  H      -3.209661     -1.092838      3.682030
  H      -4.898977     -1.055951      1.270885
  H      -5.144349     -2.245569      2.538145
  H      -4.277534     -4.381359      0.150854
  H      -5.387178     -3.023978      0.276479
  H      -4.661727     -3.153818     -2.028522
  H      -2.969609     -3.267730     -1.586806
  H      -3.482230     -0.973942     -2.383654
  H      -4.766726     -0.835506     -1.202663
  H      -3.199527      0.069610      0.237458
  H      -1.878238     -0.344784     -0.855989
  H      -1.618824     -2.537734      0.067460
  H      -1.674793     -1.414529      1.437837
  H      -9.946095      0.458499      9.137296
  H      -9.291990     -0.367786     10.564286
  H     -11.054033     -0.305376     10.259004
  H     -10.776100     -1.794349      8.268201
  H     -10.110053     -2.603556      9.701722
  H      -7.775870     -1.890715      9.078256
  H      -8.446207     -1.089532      7.633482
  H      -8.463309     -5.227720      6.572030
  H      -6.481006     -6.359063      5.824856
  H      -5.637321     -4.800475      5.857172
  H      -7.483336     -7.218935      3.610740
  H      -8.633214     -6.123257      4.344027
  H      -9.145337     -6.647682      1.899740
  H      -7.695861     -5.753889      1.452836
  H      -9.234093     -3.999377      1.328488
  H     -10.314444     -4.697268      2.539053
  H      -9.137375     -3.755611      4.364047
  H      -8.859807     -2.519270      3.142728
  H      -6.710441     -2.994694      4.172642
  H      -6.691529     -3.630100      2.520617
  H      -1.207718      4.694798      7.671727
  H      -0.960484      4.193752      5.995043
  H       0.280741      3.910132      7.202932
  H      -1.236736      2.280125      8.390757
  H      -2.506363      2.572070      7.189158
  H       0.269241      1.384592      6.563537
  H      -1.038459      1.665092      5.353242
  H      -3.427170     -2.634293      5.401730
  H      -0.265863     -3.360142      5.917414
  H      -1.543399     -3.221357      4.754107
  H      -3.780200     -3.580233      7.236306
  H      -3.727334     -5.312235      7.494957
  H      -1.804239     -3.329082      8.890998
  H      -3.327233     -3.901575      9.595153
  H      -2.502447     -6.067511     10.013706
  H      -0.973840     -5.163376     10.041048
  H      -2.102049     -7.028724      7.902347
  H      -0.469826     -6.943560      8.525492
  H      -0.355945     -6.001061      6.250783
  H      -0.131304     -4.701199      7.418581
  N      -4.255379     -2.979604      4.899330
  H      -5.109236     -2.782386      5.459678
  H      -2.261764     -1.930626      7.300329
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.726438150919
  N      -2.938460     -3.756952      2.112381
  C      -1.935965     -4.593482      1.437791
  C      -1.647735     -5.865146      2.217862
  N      -2.878112     -6.377540      2.861217
  C      -3.928795     -6.834085      1.931666
  C      -5.258443     -6.788620      2.658380
  N      -5.369484     -5.544514      3.444782
  Mo     -3.751517     -4.478680      3.764183
  N      -2.580911     -5.305618      5.194355
  C      -2.753048     -6.754090      5.295177
  C      -2.554346     -7.378585      3.911042
  H      -3.754500     -7.014725      5.685769
  H      -2.022729     -7.198143      5.981331
  H      -3.189721     -8.265876      3.786721
  H      -1.512151     -7.699606      3.777270
  H      -6.060066     -6.863749      1.910246
  H      -5.363682     -7.663445      3.324630
  H      -3.951993     -6.144122      1.078760
  H      -3.717927     -7.847506      1.549167
  H      -0.982571     -4.054672      1.314101
  H      -2.289099     -4.838639      0.419185
  H      -0.951867     -5.649210      3.038776
  H      -1.187816     -6.629780      1.567272
  C      -1.120604      2.992949      2.759224
  C      -2.617056      3.348420      2.728133
  C      -3.442544      2.678280      3.820989
  O      -3.303701      1.224590      3.815632
  C      -3.984490      0.574119      2.827583
  O      -4.723101      1.109233      2.015511
  N      -3.705480     -0.762636      2.869740
  C      -4.368110     -1.687414      1.984777
  C      -3.454398     -2.660933      1.217197
  C      -4.332348     -3.280305      0.076660
  C      -3.934861     -2.812150     -1.327752
  C      -3.786347     -1.288194     -1.385314
  C      -2.757515     -0.765633     -0.344803
  C      -2.278629     -1.866313      0.613461
  C      -9.876455     -0.393533      9.824763
  C      -9.867356     -1.704681      9.053603
  C      -8.547096     -1.900548      8.341091
  O      -8.592880     -3.185220      7.657221
  C      -7.504372     -3.475581      6.912433
  O      -6.520969     -2.706150      6.787227
  N      -7.634093     -4.716134      6.330894
  C      -6.579204     -5.305094      5.535673
  C      -6.735841     -5.201851      3.987229
  C      -7.847249     -6.185807      3.545337
  C      -8.475279     -5.828400      2.195624
  C      -9.247241     -4.494982      2.288379
  C      -8.652788     -3.577281      3.372552
  C      -7.142273     -3.778671      3.507085
  C      -0.884771      3.883769      7.087936
  C      -1.477514      2.509004      7.375113
  C      -0.885693      1.452568      6.458533
  O      -1.501572      0.186740      6.784079
  C      -1.151974     -0.850775      5.980807
  O      -0.396553     -0.793687      5.020254
  N      -1.784628     -1.997121      6.398009
  C      -1.365217     -3.277673      5.823965
  C      -2.033810     -4.581498      6.394833
  C      -3.130749     -4.338595      7.467725
  C      -2.550852     -4.109490      8.866236
  C      -1.847464     -5.372868      9.411164
  C      -1.335955     -6.262668      8.269157
  C      -0.889806     -5.412671      7.081991
  H      -0.649156      3.320307      3.697787
  H      -0.585557      3.478348      1.931643
  H      -0.960513      1.913422      2.670262
  H      -3.050747      3.088649      1.747032
  H      -2.756259      4.436238      2.851173
  H      -4.511464      2.938990      3.721999
  H      -3.092852      2.966799      4.827741
  H      -3.211263     -1.109233      3.689750
  H      -4.895360     -1.067940      1.248702
  H      -5.144167     -2.258762      2.517001
  H      -4.293786     -4.378352      0.129140
  H      -5.386801     -3.012821      0.264274
  H      -4.688953     -3.151966     -2.055766
  H      -2.983894     -3.291405     -1.622715
  H      -3.489607     -0.984447     -2.403624
  H      -4.777259     -0.825120     -1.201924
  H      -3.195167      0.067060      0.227464
  H      -1.872654     -0.356196     -0.851953
  H      -1.621519     -2.548207      0.064271
  H      -1.682632     -1.432090      1.426283
  H      -9.718204      0.465815      9.138290
  H      -9.088673     -0.363731     10.592746
  H     -10.834181     -0.255192     10.342149
  H     -10.669252     -1.725469      8.312814
  H     -10.046858     -2.543160      9.747530
  H      -7.713635     -1.909378      9.055353
  H      -8.351118     -1.113582      7.593164
  H      -8.476237     -5.244805      6.545882
  H      -6.489078     -6.371211      5.798651
  H      -5.646563     -4.810821      5.834815
  H      -7.487603     -7.223885      3.576895
  H      -8.637880     -6.130262      4.312443
  H      -9.140899     -6.638094      1.862959
  H      -7.689184     -5.746585      1.427591
  H      -9.222987     -3.988695      1.312036
  H     -10.306759     -4.687979      2.511254
  H      -9.138522     -3.764160      4.341696
  H      -8.854629     -2.522801      3.131552
  H      -6.715063     -3.013892      4.163635
  H      -6.689138     -3.633102      2.514981
  H      -1.307762      4.640387      7.768142
  H      -1.097687      4.202965      6.050243
  H       0.214053      3.884232      7.218998
  H      -1.290760      2.227254      8.422427
  H      -2.571307      2.530961      7.242791
  H       0.194196      1.354525      6.596287
  H      -1.071757      1.668434      5.408423
  H      -3.437888     -2.641215      5.380307
  H      -0.270893     -3.368946      5.907031
  H      -1.548609     -3.228171      4.737548
  H      -3.804533     -3.518041      7.180673
  H      -3.766177     -5.228777      7.490907
  H      -1.833754     -3.286877      8.837773
  H      -3.352379     -3.787727      9.541781
  H      -2.537489     -5.942403     10.039025
  H      -1.009448     -5.083058     10.057655
  H      -2.125070     -6.960118      7.972466
  H      -0.491155     -6.885781      8.615741
  H      -0.361872     -6.000785      6.321572
  H      -0.150094     -4.698236      7.459705
  N      -4.263547     -2.989552      4.879770
  H      -5.107838     -2.796385      5.438008
  H      -2.271750     -1.934103      7.281671
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.724601542874
  N      -2.934017     -3.749521      2.128290
  C      -1.932019     -4.585958      1.453564
  C      -1.646205     -5.862446      2.226235
  N      -2.879188     -6.374743      2.864618
  C      -3.926563     -6.824002      1.930611
  C      -5.256598     -6.775674      2.656538
  N      -5.366401     -5.532358      3.452447
  Mo     -3.746181     -4.476667      3.774506
  N      -2.576592     -5.308843      5.202506
  C      -2.757357     -6.758558      5.297287
  C      -2.560319     -7.380002      3.911006
  H      -3.760891     -7.013016      5.685446
  H      -2.030946     -7.208342      5.982254
  H      -3.199427     -8.262765      3.783079
  H      -1.520716     -7.705585      3.773865
  H      -6.057625     -6.845106      1.908278
  H      -5.363993     -7.654911      3.319452
  H      -3.946977     -6.130404      1.081749
  H      -3.715018     -7.836242      1.544177
  H      -0.981584     -4.049143      1.334669
  H      -2.280005     -4.824517      0.436429
  H      -0.953576     -5.650722      3.049562
  H      -1.185663     -6.627335      1.574110
  C      -1.130298      3.001119      2.761020
  C      -2.609133      3.342248      2.692306
  C      -3.447385      2.684729      3.772318
  O      -3.311030      1.238766      3.793289
  C      -3.991138      0.570107      2.819116
  O      -4.741059      1.092289      2.000584
  N      -3.708878     -0.755999      2.877769
  C      -4.368153     -1.683145      1.996812
  C      -3.454434     -2.660870      1.228744
  C      -4.336446     -3.283989      0.087780
  C      -3.947983     -2.813678     -1.318224
  C      -3.797352     -1.292040     -1.370140
  C      -2.759082     -0.770052     -0.337864
  C      -2.277525     -1.866674      0.619540
  C      -9.916599     -0.366804      9.772723
  C      -9.862555     -1.695350      9.010873
  C      -8.533657     -1.887626      8.308884
  O      -8.566960     -3.183897      7.631113
  C      -7.487338     -3.494468      6.887837
  O      -6.529977     -2.779812      6.753658
  N      -7.620504     -4.709242      6.329924
  C      -6.566181     -5.299758      5.540864
  C      -6.728470     -5.193301      3.999235
  C      -7.844800     -6.169759      3.560464
  C      -8.479406     -5.799871      2.220610
  C      -9.248012     -4.469657      2.330425
  C      -8.645776     -3.568868      3.417429
  C      -7.135124     -3.771961      3.538039
  C      -0.895835      3.880015      7.115418
  C      -1.513050      2.497417      7.360685
  C      -0.898887      1.456907      6.456003
  O      -1.513617      0.171206      6.787330
  C      -1.154154     -0.850179      5.993121
  O      -0.396739     -0.780248      5.052165
  N      -1.787418     -1.995451      6.401673
  C      -1.361595     -3.275033      5.834543
  C      -2.024660     -4.587705      6.397922
  C      -3.110949     -4.369737      7.481617
  C      -2.526030     -4.149327      8.875269
  C      -1.822116     -5.419079      9.396118
  C      -1.316292     -6.292667      8.236863
  C      -0.876562     -5.420601      7.059577
  H      -0.674463      3.345991      3.703598
  H      -0.588415      3.483830      1.937951
  H      -0.975054      1.912501      2.685310
  H      -3.026543      3.062708      1.716657
  H      -2.747355      4.430023      2.794207
  H      -4.505087      2.930602      3.650200
  H      -3.114024      2.992007      4.770837
  H      -3.194109     -1.107071      3.703466
  H      -4.896216     -1.069491      1.258054
  H      -5.143710     -2.254207      2.532088
  H      -4.297148     -4.376488      0.135615
  H      -5.388003     -3.021261      0.280851
  H      -4.712220     -3.150974     -2.045899
  H      -2.997671     -3.293063     -1.624491
  H      -3.511475     -0.983557     -2.384930
  H      -4.782864     -0.833738     -1.177305
  H      -3.194221      0.056411      0.236950
  H      -1.878346     -0.358450     -0.856244
  H      -1.622970     -2.549970      0.070005
  H      -1.677137     -1.431432      1.429473
  H      -9.790345      0.495878      9.104607
  H      -9.118520     -0.321420     10.536478
  H     -10.887913     -0.238284     10.268169
  H     -10.678047     -1.733589      8.272484
  H     -10.015483     -2.535613      9.698714
  H      -7.691104     -1.891597      9.018564
  H      -8.354065     -1.097957      7.570492
  H      -8.461171     -5.230672      6.544614
  H      -6.480102     -6.364031      5.802147
  H      -5.632981     -4.810293      5.840155
  H      -7.491061     -7.206036      3.582182
  H      -8.630523     -6.116667      4.331228
  H      -9.148576     -6.603278      1.885860
  H      -7.698286     -5.713565      1.449704
  H      -9.227369     -3.953476      1.363099
  H     -10.306398     -4.663473      2.556587
  H      -9.124553     -3.768538      4.382276
  H      -8.848321     -2.516363      3.192520
  H      -6.701290     -3.017320      4.200028
  H      -6.686083     -3.615011      2.550090
  H      -1.348244      4.640328      7.752345
  H      -1.045854      4.194536      6.066103
  H       0.193113      3.892714      7.317992
  H      -1.370799      2.182657      8.403298
  H      -2.597984      2.538801      7.185557
  H       0.187069      1.383491      6.616572
  H      -1.075069      1.671948      5.395283
  H      -3.437734     -2.641842      5.387918
  H      -0.267746     -3.360265      5.920969
  H      -1.539418     -3.229731      4.747135
  H      -3.785053     -3.547442      7.211389
  H      -3.742088     -5.272504      7.499232
  H      -1.813682     -3.312414      8.854268
  H      -3.323427     -3.845374      9.562942
  H      -2.507108     -6.005586     10.021576
  H      -0.982864     -5.126779     10.037465
  H      -2.102417     -6.998397      7.938434
  H      -0.472804     -6.917394      8.566586
  H      -0.352455     -6.001089      6.283003
  H      -0.136480     -4.698012      7.440324
  N      -4.258149     -2.988091      4.890192
  H      -5.099763     -2.780866      5.437709
  H      -2.280174     -1.933658      7.289146
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.727102306108
  N      -2.939231     -3.753848      2.118859
  C      -1.938492     -4.587531      1.437593
  C      -1.646259     -5.860618      2.217681
  N      -2.874839     -6.377759      2.864240
  C      -3.929230     -6.837502      1.937629
  C      -5.258602     -6.795656      2.667948
  N      -5.365772     -5.551619      3.450907
  Mo     -3.748741     -4.479827      3.771814
  N      -2.574761     -5.304242      5.199842
  C      -2.742462     -6.754564      5.299505
  C      -2.546148     -7.378023      3.914020
  H      -3.741563     -7.022244      5.694539
  H      -2.006443     -7.197294      5.982569
  H      -3.179637     -8.267071      3.791194
  H      -1.503357     -7.696286      3.779152
  H      -6.062064     -6.872726      1.921544
  H      -5.362270     -7.669640      3.335898
  H      -3.957060     -6.148592      1.082327
  H      -3.718277     -7.851132      1.555232
  H      -0.982559     -4.046390      1.308144
  H      -2.301316     -4.831798      0.418111
  H      -0.945946     -5.643909      3.036413
  H      -1.186826     -6.623022      1.564064
  C      -1.158951      3.031504      2.775036
  C      -2.655295      3.352810      2.743069
  C      -3.459466      2.668343      3.842007
  O      -3.295563      1.223194      3.838866
  C      -3.982960      0.575772      2.854890
  O      -4.736879      1.127825      2.051141
  N      -3.701363     -0.763637      2.885900
  C      -4.369515     -1.684638      2.003029
  C      -3.459448     -2.657100      1.228007
  C      -4.339335     -3.275927      0.091497
  C      -3.949679     -2.789958     -1.310831
  C      -3.807455     -1.266737     -1.361069
  C      -2.774065     -0.754178     -0.329888
  C      -2.289165     -1.861292      0.618076
  C      -9.906218     -0.362795      9.749529
  C      -9.879220     -1.695345      9.002484
  C      -8.544652     -1.886577      8.306888
  O      -8.577508     -3.176741      7.644921
  C      -7.488967     -3.488712      6.901862
  O      -6.515158     -2.755296      6.751358
  N      -7.621633     -4.709377      6.337103
  C      -6.567361     -5.304678      5.545794
  C      -6.727890     -5.203575      3.997414
  C      -7.845639     -6.185844      3.566405
  C      -8.475577     -5.838379      2.215501
  C      -9.238605     -4.498965      2.298574
  C      -8.637661     -3.571031      3.374859
  C      -7.126661     -3.779406      3.505963
  C      -0.850077      3.885632      7.050179
  C      -1.441516      2.512153      7.346408
  C      -0.853656      1.449959      6.441590
  O      -1.481462      0.182306      6.782625
  C      -1.145710     -0.860798      5.978462
  O      -0.399385     -0.810312      5.004942
  N      -1.780951     -2.004702      6.400657
  C      -1.360873     -3.282830      5.826192
  C      -2.025256     -4.590127      6.394354
  C      -3.117315     -4.354302      7.467528
  C      -2.541809     -4.139730      8.876860
  C      -1.858800     -5.410776      9.417696
  C      -1.348145     -6.289309      8.261807
  C      -0.890402     -5.424578      7.074638
  H      -0.691461      3.377171      3.708672
  H      -0.635317      3.518130      1.945076
  H      -0.983703      1.952898      2.695745
  H      -3.083215      3.081133      1.763529
  H      -2.818447      4.440501      2.862379
  H      -4.529487      2.907347      3.753928
  H      -3.108747      2.962660      4.838826
  H      -3.204147     -1.107732      3.683940
  H      -4.898765     -1.061311      1.272615
  H      -5.143588     -2.257066      2.536021
  H      -4.285412     -4.376473      0.136280
  H      -5.397341     -3.022202      0.289267
  H      -4.700502     -3.127490     -2.034991
  H      -3.000598     -3.258936     -1.611074
  H      -3.522230     -0.953832     -2.375979
  H      -4.789890     -0.810718     -1.167657
  H      -3.201731      0.075008      0.245565
  H      -1.893148     -0.346791     -0.842631
  H      -1.636005     -2.544548      0.050999
  H      -1.680552     -1.433802      1.431618
  H      -9.742266      0.472339      9.070707
  H      -9.135238     -0.320941     10.519458
  H     -10.868996     -0.211856     10.249187
  H     -10.700009     -1.740927      8.247163
  H     -10.048244     -2.535348      9.710814
  H      -7.707003     -1.880013      9.020635
  H      -8.352574     -1.109741      7.558964
  H      -8.462558     -5.232419      6.561064
  H      -6.477102     -6.371250      5.812778
  H      -5.634195     -4.810744      5.840771
  H      -7.492201     -7.225495      3.607132
  H      -8.633513     -6.119943      4.335395
  H      -9.146437     -6.648438      1.892398
  H      -7.690826     -5.767204      1.443198
  H      -9.213867     -4.002256      1.314138
  H     -10.299702     -4.684324      2.526531
  H      -9.123253     -3.744922      4.350069
  H      -8.833638     -2.515479      3.123214
  H      -6.692470     -3.006370      4.156339
  H      -6.674224     -3.647625      2.505515
  H      -1.274705      4.644690      7.725123
  H      -1.053453      4.202320      6.021217
  H       0.237200      3.879343      7.183942
  H      -1.252734      2.238819      8.395659
  H      -2.533598      2.529651      7.214229
  H       0.239449      1.352605      6.578807
  H      -1.047352      1.664574      5.375592
  H      -3.431380     -2.644211      5.391375
  H      -0.267037     -3.373055      5.907222
  H      -1.546759     -3.233280      4.741278
  H      -3.777985     -3.532323      7.181045
  H      -3.762651     -5.250029      7.486687
  H      -1.808117     -3.306971      8.855542
  H      -3.343466     -3.820852      9.557756
  H      -2.567192     -5.992043     10.042226
  H      -1.020049     -5.129279     10.080199
  H      -2.147069     -6.986317      7.954664
  H      -0.515563     -6.915714      8.604962
  H      -0.362083     -6.009865      6.303376
  H      -0.143870     -4.704702      7.459111
  N      -4.258419     -2.991332      4.892120
  H      -5.109203     -2.802102      5.460929
  H      -2.261636     -1.942274      7.293727
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.723881717192
  N      -2.938070     -3.751300      2.123275
  C      -1.935570     -4.585287      1.447066
  C      -1.645501     -5.859101      2.219411
  N      -2.874865     -6.373965      2.861395
  C      -3.924300     -6.827114      1.930750
  C      -5.254040     -6.782614      2.658720
  N      -5.366502     -5.540423      3.449285
  Mo     -3.748061     -4.480050      3.771176
  N      -2.574746     -5.312112      5.196674
  C      -2.740907     -6.761761      5.291039
  C      -2.546360     -7.379548      3.905034
  H      -3.741140     -7.025369      5.682992
  H      -2.007094     -7.205650      5.973892
  H      -3.182087     -8.265748      3.778971
  H      -1.503817     -7.699917      3.764268
  H      -6.055762     -6.855247      1.911321
  H      -5.358858     -7.660048      3.322411
  H      -3.947020     -6.134249      1.081064
  H      -3.710939     -7.838914      1.545302
  H      -0.986286     -4.045785      1.326744
  H      -2.283209     -4.825534      0.430095
  H      -0.950818     -5.646024      3.041534
  H      -1.185321     -6.621718      1.566156
  C      -1.099895      3.010613      2.754982
  C      -2.576782      3.356004      2.690235
  C      -3.422187      2.699977      3.772797
  O      -3.292548      1.250495      3.796264
  C      -3.979025      0.585512      2.825026
  O      -4.728022      1.112551      2.021443
  N      -3.694557     -0.753895      2.876320
  C      -4.366176     -1.678874      1.994343
  C      -3.457929     -2.661255      1.224835
  C      -4.344490     -3.288302      0.092322
  C      -3.963431     -2.820370     -1.314546
  C      -3.812954     -1.299844     -1.376123
  C      -2.765876     -0.775934     -0.356979
  C      -2.280823     -1.871964      0.604071
  C      -9.933857     -0.399559      9.823227
  C      -9.884609     -1.722313      9.056090
  C      -8.565205     -1.911372      8.349723
  O      -8.601120     -3.197578      7.669804
  C      -7.512058     -3.465015      6.917869
  O      -6.526357     -2.682927      6.789975
  N      -7.634435     -4.718827      6.336289
  C      -6.577803     -5.306715      5.539687
  C      -6.733692     -5.202040      3.990542
  C      -7.846498     -6.181650      3.544400
  C      -8.473759     -5.816913      2.196846
  C      -9.244850     -4.484135      2.294467
  C      -8.649213     -3.573748      3.383009
  C      -7.138618     -3.777425      3.517523
  C      -0.869585      3.887476      7.100220
  C      -1.471400      2.514254      7.378237
  C      -0.877523      1.461635      6.455556
  O      -1.486996      0.194080      6.789323
  C      -1.145289     -0.851562      5.986252
  O      -0.394126     -0.804818      5.011358
  N      -1.787591     -1.994989      6.405155
  C      -1.367566     -3.276201      5.836849
  C      -2.033693     -4.586517      6.400257
  C      -3.143819     -4.370175      7.477687
  C      -2.578169     -4.132434      8.884104
  C      -1.845316     -5.388668      9.400117
  C      -1.304836     -6.266220      8.245829
  C      -0.878296     -5.405029      7.074270
  H      -0.650504      3.347134      3.700856
  H      -0.551550      3.502279      1.926179
  H      -0.944740      1.914408      2.672405
  H      -2.989765      3.079990      1.718665
  H      -2.708940      4.441393      2.789445
  H      -4.482430      2.952582      3.653193
  H      -3.085979      3.006919      4.772773
  H      -3.186340     -1.098118      3.676783
  H      -4.894879     -1.060546      1.257400
  H      -5.144227     -2.247419      2.531597
  H      -4.299665     -4.384496      0.144063
  H      -5.397139     -3.027932      0.290486
  H      -4.727354     -3.160351     -2.033158
  H      -3.018986     -3.299214     -1.620622
  H      -3.533340     -0.995044     -2.390176
  H      -4.792786     -0.843526     -1.181442
  H      -3.189355      0.064304      0.220404
  H      -1.885421     -0.375775     -0.887348
  H      -1.630301     -2.563067      0.050088
  H      -1.671088     -1.434270      1.411192
  H      -9.804641      0.475584      9.138927
  H      -9.133011     -0.348840     10.597650
  H     -10.906050     -0.287566     10.330788
  H     -10.667364     -1.753590      8.317823
  H     -10.055666     -2.548162      9.733772
  H      -7.726107     -1.906736      9.068104
  H      -8.384826     -1.115190      7.589374
  H      -8.468973     -5.256460      6.554106
  H      -6.488322     -6.373912      5.801881
  H      -5.645399     -4.816312      5.841887
  H      -7.488559     -7.220215      3.570354
  H      -8.637439     -6.127806      4.311166
  H      -9.140690     -6.623880      1.860237
  H      -7.687476     -5.733376      1.429958
  H      -9.217105     -3.972511      1.320504
  H     -10.305887     -4.677217      2.513977
  H      -9.135505     -3.767160      4.349469
  H      -8.851438     -2.519237      3.148536
  H      -6.710609     -3.016024      4.178660
  H      -6.680689     -3.625619      2.528180
  H      -1.301049      4.649196      7.767499
  H      -1.059729      4.201481      6.064770
  H       0.215563      3.888780      7.256492
  H      -1.288704      2.222234      8.430614
  H      -2.570863      2.539252      7.238851
  H       0.210828      1.372725      6.587989
  H      -1.074885      1.675104      5.397701
  H      -3.436343     -2.640328      5.386564
  H      -0.273471     -3.364237      5.919850
  H      -1.548756     -3.226560      4.749601
  H      -3.839373     -3.560170      7.206938
  H      -3.762522     -5.284426      7.480243
  H      -1.876470     -3.284525      8.879371
  H      -3.401070     -3.835951      9.566680
  H      -2.524536     -5.983731     10.012951
  H      -1.017224     -5.080683     10.054607
  H      -2.077830     -6.983317      7.938266
  H      -0.446498     -6.875186      8.579940
  H      -0.340300     -5.984904      6.312617
  H      -0.153908     -4.680972      7.449597
  N      -4.263310     -2.993314      4.886474
  H      -5.114550     -2.801019      5.444592
  H      -2.261582     -1.933127      7.297361
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.727729475363
  N      -2.934603     -3.746984      2.123635
  C      -1.930167     -4.580288      1.449494
  C      -1.638430     -5.852779      2.227839
  N      -2.868209     -6.369947      2.867337
  C      -3.914790     -6.825967      1.935335
  C      -5.245557     -6.782925      2.659038
  N      -5.361956     -5.539259      3.448459
  Mo     -3.746306     -4.474290      3.772863
  N      -2.574846     -5.300970      5.203221
  C      -2.742083     -6.750838      5.299652
  C      -2.544090     -7.372246      3.914193
  H      -3.742073     -7.015936      5.691362
  H      -2.009112     -7.194074      5.983658
  H      -3.178981     -8.258378      3.787455
  H      -1.502610     -7.693468      3.778507
  H      -6.043687     -6.857797      1.908481
  H      -5.350961     -7.660789      3.322997
  H      -3.936617     -6.135076      1.084510
  H      -3.700613     -7.838580      1.551187
  H      -0.979609     -4.039213      1.327011
  H      -2.281696     -4.825125      0.432359
  H      -0.945726     -5.634951      3.050432
  H      -1.173731     -6.615912      1.577464
  C      -1.094033      2.995460      2.757718
  C      -2.586581      3.346883      2.722448
  C      -3.406584      2.683177      3.821037
  O      -3.272587      1.230665      3.819148
  C      -3.962465      0.581489      2.834023
  O      -4.699301      1.125147      2.019467
  N      -3.693173     -0.752526      2.876239
  C      -4.365762     -1.676729      1.997746
  C      -3.458368     -2.655718      1.226771
  C      -4.347037     -3.282327      0.096331
  C      -3.973782     -2.805690     -1.310925
  C      -3.831996     -1.282934     -1.363396
  C      -2.776323     -0.765714     -0.348832
  C      -2.288159     -1.862524      0.604935
  C      -9.963530     -0.418150      9.820484
  C      -9.922703     -1.731792      9.043569
  C      -8.590337     -1.909767      8.340364
  O      -8.611518     -3.196896      7.649420
  C      -7.513428     -3.491919      6.908961
  O      -6.540258     -2.729107      6.790471
  N      -7.633605     -4.720273      6.327354
  C      -6.573121     -5.304810      5.537367
  C      -6.728832     -5.200744      3.990423
  C      -7.839327     -6.183965      3.545700
  C      -8.466289     -5.822914      2.198310
  C      -9.240416     -4.492864      2.296322
  C      -8.648435     -3.581611      3.383717
  C      -7.137587     -3.779709      3.517856
  C      -0.835492      3.904464      7.029705
  C      -1.442987      2.531609      7.333059
  C      -0.862351      1.459634      6.436015
  O      -1.487951      0.193695      6.787269
  C      -1.151246     -0.846098      5.988719
  O      -0.401744     -0.791477      5.029458
  N      -1.791602     -1.987604      6.406107
  C      -1.367614     -3.269533      5.837171
  C      -2.033194     -4.580085      6.402783
  C      -3.126882     -4.350958      7.476978
  C      -2.549699     -4.139175      8.873209
  C      -1.863591     -5.413765      9.405728
  C      -1.343661     -6.284350      8.251574
  C      -0.891357     -5.406414      7.080040
  H      -0.617207      3.341767      3.689824
  H      -0.562343      3.461823      1.920205
  H      -0.937906      1.912076      2.689057
  H      -3.020372      3.079121      1.742118
  H      -2.729072      4.436792      2.837951
  H      -4.472664      2.946644      3.728696
  H      -3.048101      2.973384      4.822866
  H      -3.186046     -1.106467      3.695768
  H      -4.893836     -1.057105      1.264297
  H      -5.142128     -2.243386      2.534515
  H      -4.296517     -4.378146      0.142599
  H      -5.399507     -3.028227      0.299763
  H      -4.739445     -3.145570     -2.027905
  H      -3.025661     -3.277243     -1.623391
  H      -3.565522     -0.967482     -2.388336
  H      -4.819638     -0.829773     -1.147797
  H      -3.193068      0.070498      0.227832
  H      -1.897401     -0.367310     -0.879879
  H      -1.639335     -2.543006      0.049251
  H      -1.682219     -1.427403      1.407112
  H      -9.818524      0.448086      9.151624
  H      -9.173613     -0.386577     10.589199
  H     -10.932271     -0.291037     10.326489
  H     -10.737850     -1.758634      8.301764
  H     -10.080803     -2.584381      9.727500
  H      -7.752502     -1.918059      9.054062
  H      -8.406763     -1.112245      7.608592
  H      -8.473825     -5.245831      6.537464
  H      -6.479414     -6.370114      5.799523
  H      -5.642666     -4.806611      5.838091
  H      -7.480069     -7.220584      3.575075
  H      -8.630775     -6.130095      4.311421
  H      -9.130266     -6.631242      1.861976
  H      -7.680037     -5.736999      1.432495
  H      -9.217344     -3.981891      1.324319
  H     -10.299482     -4.689139      2.517673
  H      -9.133001     -3.775103      4.348918
  H      -8.853002     -2.528754      3.149191
  H      -6.712666     -3.020200      4.179118
  H      -6.684183     -3.627694      2.530173
  H      -1.254720      4.671998      7.694286
  H      -1.039117      4.206616      5.985874
  H       0.260797      3.906768      7.168108
  H      -1.265225      2.266667      8.385870
  H      -2.532679      2.552688      7.192674
  H       0.222458      1.370108      6.574824
  H      -1.053740      1.656535      5.374647
  H      -3.440668     -2.633427      5.385657
  H      -0.274199     -3.359223      5.922542
  H      -1.547728     -3.219855      4.750018
  H      -3.791838     -3.527098      7.201341
  H      -3.764931     -5.247062      7.491562
  H      -1.827507     -3.317302      8.848954
  H      -3.342270     -3.819674      9.550263
  H      -2.567249     -5.997391     10.018082
  H      -1.033339     -5.134784     10.068386
  H      -2.130601     -6.985625      7.939816
  H      -0.503782     -6.906920      8.589265
  H      -0.348397     -5.979777      6.306476
  H      -0.159019     -4.678478      7.476279
  N      -4.264302     -2.986854      4.885540
  H      -5.107913     -2.796222      5.441489
  H      -2.265001     -1.924662      7.297432
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.732234787158
  N      -2.949826     -3.749725      2.115359
  C      -1.937861     -4.576065      1.444456
  C      -1.630412     -5.837560      2.233717
  N      -2.854862     -6.361699      2.879248
  C      -3.898873     -6.834014      1.951343
  C      -5.229602     -6.800485      2.677529
  N      -5.355466     -5.552782      3.456516
  Mo     -3.752218     -4.465653      3.774045
  N      -2.572459     -5.288258      5.204789
  C      -2.731142     -6.737666      5.307510
  C      -2.524822     -7.359860      3.926770
  H      -3.728574     -7.009302      5.702083
  H      -1.993063     -7.173116      5.991213
  H      -3.153141     -8.251351      3.800900
  H      -1.480158     -7.673312      3.794196
  H      -6.028511     -6.888330      1.927916
  H      -5.326434     -7.673681      3.348204
  H      -3.929245     -6.148820      1.094870
  H      -3.675532     -7.846807      1.573656
  H      -0.993100     -4.024520      1.313340
  H      -2.290798     -4.834265      0.429595
  H      -0.937482     -5.606148      3.053095
  H      -1.159824     -6.600261      1.587967
  C      -1.169207      2.952273      2.799244
  C      -2.652481      3.317235      2.730684
  C      -3.496432      2.659409      3.812585
  O      -3.358938      1.210444      3.821401
  C      -4.037768      0.556039      2.835486
  O      -4.788728      1.093206      2.028278
  N      -3.743602     -0.775623      2.871490
  C      -4.407073     -1.707888      1.996304
  C      -3.492650     -2.672629      1.216715
  C      -4.383636     -3.313765      0.098710
  C      -4.036042     -2.830619     -1.312979
  C      -3.915124     -1.305894     -1.366346
  C      -2.851888     -0.776354     -0.369139
  C      -2.338995     -1.867613      0.581010
  C      -9.867303     -0.227369      9.641502
  C      -9.852019     -1.569416      8.911659
  C      -8.520926     -1.799121      8.225667
  O      -8.571287     -3.103546      7.580169
  C      -7.477132     -3.441433      6.858888
  O      -6.485154     -2.714422      6.723595
  N      -7.623636     -4.678264      6.311016
  C      -6.571813     -5.296642      5.537169
  C      -6.723543     -5.213295      3.988758
  C      -7.833368     -6.202140      3.554545
  C      -8.454312     -5.861122      2.198619
  C      -9.226348     -4.527591      2.272275
  C      -8.637533     -3.597721      3.348773
  C      -7.126970     -3.796509      3.492256
  C      -0.874438      3.845576      7.253338
  C      -1.446567      2.454356      7.524893
  C      -0.884857      1.429437      6.561338
  O      -1.475099      0.140864      6.889533
  C      -1.161296     -0.867055      6.038505
  O      -0.460579     -0.769199      5.040835
  N      -1.765015     -2.034171      6.445007
  C      -1.347563     -3.283016      5.822002
  C      -2.001905     -4.585350      6.394843
  C      -3.067522     -4.353079      7.500178
  C      -2.449908     -4.147152      8.887125
  C      -1.754732     -5.426505      9.394751
  C      -1.270743     -6.298294      8.222183
  C      -0.847293     -5.422792      7.038811
  H      -0.713447      3.288011      3.743576
  H      -0.612046      3.417841      1.975024
  H      -1.025823      1.864738      2.728802
  H      -3.065272      3.051976      1.745739
  H      -2.787883      4.406591      2.841892
  H      -4.558468      2.920323      3.699325
  H      -3.158364      2.952697      4.816154
  H      -3.228015     -1.118126      3.674814
  H      -4.952666     -1.095668      1.268321
  H      -5.167535     -2.288494      2.541351
  H      -4.314251     -4.409948      0.145463
  H      -5.438325     -3.075769      0.316713
  H      -4.805248     -3.180130     -2.018287
  H      -3.087425     -3.288852     -1.638756
  H      -3.670011     -0.988098     -2.390598
  H      -4.899896     -0.865688     -1.136326
  H      -3.267715      0.058741      0.211450
  H      -1.986151     -0.370942     -0.913119
  H      -1.687083     -2.546273      0.016559
  H      -1.726334     -1.422860      1.378227
  H      -9.696847      0.608135      8.945493
  H      -9.085841     -0.185232     10.414707
  H     -10.834513     -0.060626     10.134139
  H     -10.659677     -1.605792      8.162979
  H     -10.035810     -2.391631      9.622576
  H      -7.688099     -1.799961      8.945389
  H      -8.314224     -1.032282      7.464592
  H      -8.476515     -5.183332      6.529511
  H      -6.492647     -6.358968      5.818885
  H      -5.636583     -4.807428      5.830782
  H      -7.475162     -7.239214      3.600666
  H      -8.627441     -6.136318      4.316822
  H      -9.118260     -6.674470      1.872192
  H      -7.664217     -5.788347      1.433830
  H      -9.197684     -4.032451      1.290010
  H     -10.287349     -4.718756      2.492264
  H      -9.127551     -3.774563      4.317291
  H      -8.839073     -2.546570      3.095809
  H      -6.702809     -3.024386      4.144699
  H      -6.667514     -3.661043      2.500728
  H      -1.276820      4.578617      7.965719
  H      -1.123265      4.188645      6.237404
  H       0.221908      3.854704      7.346806
  H      -1.219466      2.148334      8.558218
  H      -2.544342      2.465658      7.431425
  H       0.209354      1.349353      6.650782
  H      -1.124289      1.668605      5.516091
  H      -3.507286     -2.463303      5.278641
  H      -0.251529     -3.370404      5.871872
  H      -1.565984     -3.210820      4.741937
  H      -3.736596     -3.523534      7.244339
  H      -3.712249     -5.246328      7.527799
  H      -1.718564     -3.324262      8.847928
  H      -3.227878     -3.824910      9.592711
  H      -2.444862     -6.008320     10.024448
  H      -0.904184     -5.153085     10.037043
  H      -2.071190     -6.994000      7.931038
  H      -0.424219     -6.926908      8.535130
  H      -0.331335     -5.996261      6.252142
  H      -0.100792     -4.704651      7.414673
  N      -4.303595     -2.953827      4.845094
  H      -5.160048     -2.760988      5.391242
  H      -2.197535     -2.019521      7.363771
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.733968852531
  N      -2.924026     -3.711844      2.165339
  C      -1.932569     -4.537985      1.464281
  C      -1.630846     -5.819312      2.221083
  N      -2.855647     -6.339953      2.867804
  C      -3.917269     -6.772837      1.941417
  C      -5.235964     -6.739502      2.689121
  N      -5.335279     -5.509843      3.499102
  Mo     -3.712762     -4.450143      3.823624
  N      -2.534451     -5.339931      5.210575
  C      -2.722375     -6.787230      5.282258
  C      -2.533678     -7.373983      3.883892
  H      -3.722899     -7.049467      5.675592
  H      -1.989241     -7.253464      5.949470
  H      -3.178078     -8.250996      3.737109
  H      -1.495000     -7.701196      3.735344
  H      -6.047085     -6.798754      1.949060
  H      -5.335703     -7.626967      3.340108
  H      -3.950233     -6.065956      1.102255
  H      -3.713842     -7.778786      1.535679
  H      -0.983354     -3.994943      1.328689
  H      -2.303714     -4.771475      0.449546
  H      -0.924654     -5.616724      3.037030
  H      -1.179337     -6.572652      1.551522
  C      -1.025028      2.973366      2.796631
  C      -2.492206      3.372925      2.699602
  C      -3.365194      2.749334      3.776883
  O      -3.258770      1.301046      3.809644
  C      -3.950901      0.643454      2.837697
  O      -4.710803      1.178113      2.037450
  N      -3.668531     -0.692111      2.890236
  C      -4.357258     -1.634689      2.048020
  C      -3.469993     -2.627581      1.272767
  C      -4.389430     -3.265695      0.177256
  C      -4.069102     -2.793543     -1.244186
  C      -3.928630     -1.271020     -1.305914
  C      -2.832139     -0.754128     -0.340785
  C      -2.316196     -1.848036      0.607012
  C     -10.049062     -0.325666      9.663285
  C      -9.983345     -1.664460      8.926570
  C      -8.630523     -1.862827      8.278354
  O      -8.640472     -3.160000      7.621836
  C      -7.522775     -3.465505      6.930007
  O      -6.541169     -2.728560      6.835418
  N      -7.636094     -4.692705      6.359087
  C      -6.562898     -5.283605      5.590595
  C      -6.701670     -5.174704      4.041123
  C      -7.804943     -6.162737      3.589617
  C      -8.423446     -5.808159      2.235876
  C      -9.204348     -4.480925      2.324111
  C      -8.625122     -3.561039      3.415493
  C      -7.113553     -3.753104      3.561447
  C      -1.078819      3.804801      6.980493
  C      -1.614117      2.408295      7.288697
  C      -0.955267      1.363420      6.411467
  O      -1.514649      0.068551      6.767491
  C      -1.127757     -0.961085      5.973827
  O      -0.381157     -0.877594      5.005250
  N      -1.730354     -2.129440      6.381421
  C      -1.280674     -3.379045      5.800701
  C      -1.950149     -4.658379      6.396110
  C      -3.030716     -4.391165      7.481101
  C      -2.430416     -4.167781      8.879169
  C      -1.753929     -5.445406      9.415116
  C      -1.261790     -6.346407      8.264375
  C      -0.814644     -5.503678      7.067264
  H      -0.579007      3.305570      3.745628
  H      -0.442007      3.419317      1.976704
  H      -0.911405      1.878954      2.737115
  H      -2.896328      3.104528      1.716197
  H      -2.599835      4.464964      2.793887
  H      -4.417880      3.027732      3.646851
  H      -3.033065      3.050510      4.777468
  H      -3.140482     -1.021847      3.679496
  H      -4.908207     -1.030614      1.316478
  H      -5.112666     -2.194124      2.619325
  H      -4.330278     -4.362566      0.229452
  H      -5.436730     -3.014927      0.417738
  H      -4.859454     -3.135210     -1.928762
  H      -3.135771     -3.265992     -1.591395
  H      -3.707963     -0.960922     -2.333828
  H      -4.896602     -0.816563     -1.051490
  H      -3.216928      0.094082      0.243331
  H      -1.974112     -0.369251     -0.909995
  H      -1.687435     -2.546141      0.033649
  H      -1.677128     -1.406465      1.388896
  H      -9.876404      0.516987      8.979207
  H      -9.292871     -0.271073     10.460179
  H     -11.033637     -0.182771     10.125643
  H     -10.763905     -1.712841      8.153279
  H     -10.172605     -2.491867      9.624581
  H      -7.818341     -1.850897      9.021886
  H      -8.418311     -1.086572      7.525607
  H      -8.486426     -5.214791      6.548866
  H      -6.477998     -6.350422      5.853736
  H      -5.635736     -4.793801      5.905611
  H      -7.440565     -7.198504      3.622448
  H      -8.601409     -6.112358      4.350650
  H      -9.081005     -6.621884      1.896739
  H      -7.631099     -5.720423      1.474247
  H      -9.174546     -3.972817      1.347462
  H     -10.265276     -4.681856      2.537564
  H      -9.118376     -3.753129      4.380795
  H      -8.831877     -2.507211      3.175158
  H      -6.696536     -2.984769      4.224455
  H      -6.651079     -3.602400      2.571801
  H      -1.549608      4.556226      7.627529
  H      -1.276509      4.089159      5.938593
  H       0.005967      3.858642      7.138971
  H      -1.437396      2.157423      8.347471
  H      -2.706187      2.375160      7.130559
  H       0.136515      1.329186      6.566368
  H      -1.142266      1.547557      5.343077
  H      -3.454876     -2.384688      5.323784
  H      -0.185019     -3.459296      5.877234
  H      -1.476669     -3.334134      4.713950
  H      -3.686319     -3.556533      7.195362
  H      -3.688975     -5.276358      7.511238
  H      -1.684939     -3.351224      8.842170
  H      -3.219318     -3.824982      9.572221
  H      -2.458897     -6.008698     10.043986
  H      -0.909629     -5.168263     10.065457
  H      -2.067086     -7.038630      7.978010
  H      -0.425919     -6.978986      8.600527
  H      -0.300549     -6.099820      6.300145
  H      -0.062201     -4.792450      7.434886
  N      -4.229301     -2.946310      4.928321
  H      -5.079214     -2.765151      5.494562
  H      -2.193648     -2.114857      7.287343
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.735297979252
  N      -2.951188     -3.701737      2.172039
  C      -1.951182     -4.508558      1.459699
  C      -1.621373     -5.788214      2.206933
  N      -2.832285     -6.332130      2.858672
  C      -3.894592     -6.778686      1.939832
  C      -5.206456     -6.769867      2.700545
  N      -5.321591     -5.541506      3.512055
  Mo     -3.713433     -4.460263      3.836004
  N      -2.518036     -5.344971      5.204630
  C      -2.681895     -6.795236      5.269831
  C      -2.485789     -7.368529      3.865639
  H      -3.677504     -7.076958      5.661908
  H      -1.940071     -7.251697      5.935367
  H      -3.113521     -8.256571      3.713806
  H      -1.441647     -7.674339      3.711087
  H      -6.021422     -6.842604      1.967063
  H      -5.285255     -7.659665      3.351110
  H      -3.948270     -6.070158      1.103864
  H      -3.678406     -7.779662      1.528208
  H      -1.012924     -3.948295      1.318098
  H      -2.326712     -4.744123      0.447042
  H      -0.913181     -5.578142      3.019230
  H      -1.161478     -6.529768      1.529720
  C      -1.061291      2.938263      2.774515
  C      -2.520162      3.364346      2.633751
  C      -3.429401      2.773782      3.700576
  O      -3.334375      1.325838      3.765526
  C      -4.025257      0.651336      2.804291
  O      -4.795693      1.168688      2.003251
  N      -3.723138     -0.678965      2.865689
  C      -4.415831     -1.642345      2.050164
  C      -3.528105     -2.633395      1.275543
  C      -4.455741     -3.297486      0.201824
  C      -4.176557     -2.826056     -1.228533
  C      -4.062741     -1.301546     -1.298472
  C      -2.948321     -0.764826     -0.365270
  C      -2.398450     -1.843676      0.580521
  C     -10.068854     -0.138499      9.421073
  C      -9.987310     -1.516537      8.763391
  C      -8.630672     -1.737452      8.128412
  O      -8.625025     -3.070017      7.544332
  C      -7.503422     -3.404316      6.869971
  O      -6.526930     -2.665473      6.736257
  N      -7.610984     -4.657990      6.354714
  C      -6.541683     -5.272702      5.600053
  C      -6.692749     -5.214120      4.049211
  C      -7.786237     -6.229518      3.633436
  C      -8.422332     -5.921575      2.276089
  C      -9.220872     -4.603463      2.334121
  C      -8.645449     -3.645732      3.393991
  C      -7.130329     -3.812740      3.533616
  C      -0.886240      3.767855      7.346218
  C      -1.477533      2.376865      7.569080
  C      -0.885487      1.367284      6.607008
  O      -1.486264      0.073770      6.896328
  C      -1.163764     -0.918371      6.030646
  O      -0.449134     -0.801791      5.042891
  N      -1.755349     -2.100065      6.415535
  C      -1.314814     -3.332850      5.787161
  C      -1.933165     -4.647788      6.379588
  C      -3.006448     -4.436300      7.483284
  C      -2.397990     -4.214160      8.876912
  C      -1.670474     -5.475571      9.383089
  C      -1.163226     -6.339342      8.211889
  C      -0.761334     -5.463868      7.021732
  H      -0.636951      3.264723      3.735920
  H      -0.446592      3.368408      1.971366
  H      -0.965640      1.843561      2.722554
  H      -2.905920      3.086631      1.642486
  H      -2.610702      4.460470      2.708630
  H      -4.477056      3.058356      3.536667
  H      -3.120197      3.093986      4.704067
  H      -3.164670     -0.991540      3.646782
  H      -4.987590     -1.056875      1.320035
  H      -5.151564     -2.203369      2.643974
  H      -4.372164     -4.392163      0.258087
  H      -5.502694     -3.068067      0.463220
  H      -4.977308     -3.183447     -1.893060
  H      -3.243861     -3.284554     -1.596621
  H      -3.875273     -0.990622     -2.334869
  H      -5.032074     -0.861078     -1.017588
  H      -3.326818      0.085087      0.219256
  H      -2.108076     -0.377014     -0.958805
  H      -1.772865     -2.536737      0.001185
  H      -1.750587     -1.386973      1.344319
  H      -9.903851      0.664355      8.689064
  H      -9.315474     -0.029186     10.214104
  H     -11.056022      0.020141      9.873469
  H     -10.767001     -1.617482      7.991835
  H     -10.169717     -2.305452      9.509700
  H      -7.819931     -1.674214      8.870268
  H      -8.426103     -1.003664      7.334355
  H      -8.458026     -5.174907      6.567173
  H      -6.451167     -6.329562      5.898241
  H      -5.612643     -4.769478      5.891455
  H      -7.408014     -7.258811      3.692611
  H      -8.577100     -6.168509      4.399309
  H      -9.071396     -6.753436      1.966270
  H      -7.639182     -5.844185      1.504488
  H      -9.206363     -4.122832      1.343834
  H     -10.276829     -4.812738      2.562432
  H      -9.128517     -3.816674      4.367661
  H      -8.868472     -2.602359      3.125689
  H      -6.719720     -3.020650      4.170910
  H      -6.677907     -3.683045      2.537697
  H      -1.309375      4.491555      8.055401
  H      -1.092431      4.135087      6.330806
  H       0.204555      3.763090      7.482447
  H      -1.289389      2.045501      8.602655
  H      -2.571814      2.401712      7.436335
  H       0.206340      1.279992      6.729510
  H      -1.090695      1.629283      5.559117
  H      -3.497174     -2.341806      5.306087
  H      -0.215421     -3.394038      5.820682
  H      -1.551075     -3.266193      4.709680
  H      -3.697705     -3.626440      7.214460
  H      -3.628408     -5.346252      7.508581
  H      -1.683531     -3.372923      8.845960
  H      -3.187677     -3.912518      9.582775
  H      -2.347919     -6.073737     10.010770
  H      -0.828275     -5.180677     10.027568
  H      -1.948214     -7.054567      7.924295
  H      -0.302267     -6.947162      8.527606
  H      -0.239867     -6.033170      6.237666
  H      -0.025503     -4.731949      7.388052
  N      -4.241396     -2.969759      4.951971
  H      -5.077842     -2.826759      5.545055
  H      -2.164910     -2.122982      7.344498
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.736230004587
  N      -2.970373     -3.700448      2.173151
  C      -1.949524     -4.500248      1.480767
  C      -1.608173     -5.766382      2.247028
  N      -2.818871     -6.322567      2.886252
  C      -3.858558     -6.792323      1.952826
  C      -5.183086     -6.794525      2.689473
  N      -5.329476     -5.561624      3.491421
  Mo     -3.744564     -4.453313      3.835378
  N      -2.564073     -5.309454      5.227823
  C      -2.706336     -6.760166      5.306925
  C      -2.472237     -7.343830      3.910248
  H      -3.705161     -7.053843      5.680948
  H      -1.970309     -7.194915      5.995713
  H      -3.079260     -8.245115      3.754428
  H      -1.419819     -7.630183      3.778786
  H      -5.983425     -6.885506      1.943927
  H      -5.258819     -7.680344      3.345638
  H      -3.908575     -6.092422      1.110747
  H      -3.621470     -7.793545      1.553016
  H      -1.018670     -3.927138      1.345858
  H      -2.307200     -4.751738      0.466179
  H      -0.916187     -5.535622      3.067465
  H      -1.125118     -6.506968      1.584577
  C      -0.891952      2.854732      2.690111
  C      -2.348469      3.316648      2.618577
  C      -3.225225      2.746003      3.724837
  O      -3.170523      1.294294      3.774467
  C      -3.923537      0.648543      2.838587
  O      -4.710428      1.194108      2.074504
  N      -3.649703     -0.687910      2.867720
  C      -4.396402     -1.630183      2.071849
  C      -3.549660     -2.635866      1.271446
  C      -4.513480     -3.293107      0.223554
  C      -4.272963     -2.824529     -1.214880
  C      -4.140964     -1.301809     -1.287970
  C      -2.986866     -0.781868     -0.393813
  C      -2.427470     -1.864252      0.541857
  C     -10.089152     -0.322966      9.531289
  C     -10.017233     -1.673675      8.819786
  C      -8.648648     -1.898332      8.209562
  O      -8.654871     -3.205649      7.566048
  C      -7.523925     -3.538791      6.902654
  O      -6.521018     -2.820149      6.834590
  N      -7.648960     -4.768259      6.327350
  C      -6.583452     -5.372410      5.559873
  C      -6.710051     -5.244338      4.010981
  C      -7.811867     -6.226536      3.538361
  C      -8.433055     -5.849376      2.190877
  C      -9.211983     -4.522683      2.298389
  C      -8.631523     -3.619858      3.401710
  C      -7.120934     -3.816793      3.550937
  C      -0.869243      3.863789      7.262226
  C      -1.466139      2.477726      7.508167
  C      -0.862088      1.445829      6.578100
  O      -1.465340      0.158748      6.888513
  C      -1.141998     -0.848112      6.042713
  O      -0.432319     -0.748067      5.051694
  N      -1.768768     -2.012636      6.422987
  C      -1.357927     -3.263369      5.798174
  C      -1.985604     -4.582600      6.392229
  C      -3.059883     -4.373162      7.495545
  C      -2.458834     -4.152566      8.889068
  C      -1.731676     -5.414889      9.393674
  C      -1.220908     -6.273861      8.222518
  C      -0.816389     -5.396307      7.035652
  H      -0.417578      3.162401      3.635085
  H      -0.303798      3.278194      1.865687
  H      -0.821745      1.760732      2.624483
  H      -2.788048      3.052814      1.642180
  H      -2.407686      4.415570      2.700598
  H      -4.272374      3.060488      3.607339
  H      -2.862777      3.053449      4.717371
  H      -3.048945     -1.023015      3.617398
  H      -4.981424     -1.032514      1.363311
  H      -5.119602     -2.179454      2.692540
  H      -4.437719     -4.387389      0.276864
  H      -5.550216     -3.055927      0.514774
  H      -5.099589     -3.171030     -1.854358
  H      -3.358080     -3.295278     -1.612927
  H      -3.985461     -0.990859     -2.332793
  H      -5.096393     -0.847876     -0.971763
  H      -3.330585      0.078550      0.195430
  H      -2.157722     -0.414082     -1.016441
  H      -1.829762     -2.565690     -0.050458
  H      -1.753263     -1.413871      1.283003
  H      -9.889194      0.506541      8.835757
  H      -9.354482     -0.261150     10.347950
  H     -11.085848     -0.163153      9.964716
  H     -10.778392     -1.724942      8.024409
  H     -10.236283     -2.489242      9.529071
  H      -7.856272     -1.884550      8.973140
  H      -8.409177     -1.136214      7.454416
  H      -8.511881     -5.272677      6.496585
  H      -6.522327     -6.443031      5.811148
  H      -5.645985     -4.908043      5.887757
  H      -7.448690     -7.262445      3.556395
  H      -8.609772     -6.187959      4.298059
  H      -9.091603     -6.656947      1.840400
  H      -7.644362     -5.749751      1.428835
  H      -9.181122     -4.001296      1.330356
  H     -10.272772     -4.724528      2.508526
  H      -9.127706     -3.822947      4.361032
  H      -8.835034     -2.563496      3.175180
  H      -6.703949     -3.061043      4.226673
  H      -6.654215     -3.651150      2.569000
  H      -1.303350      4.604718      7.947344
  H      -1.059850      4.207348      6.232867
  H       0.221647      3.862894      7.416442
  H      -1.293567      2.170414      8.551147
  H      -2.556491      2.499576      7.358398
  H       0.226079      1.362285      6.716717
  H      -1.053932      1.682541      5.523254
  H      -3.626234     -2.266129      5.246454
  H      -0.259209     -3.339975      5.829535
  H      -1.593587     -3.195747      4.720947
  H      -3.752053     -3.568924      7.221570
  H      -3.676188     -5.285387      7.520300
  H      -1.748113     -3.312974      8.864571
  H      -3.248703     -3.855913      9.589430
  H      -2.410877     -6.015940     10.016618
  H      -0.892332     -5.122332     10.041272
  H      -2.004046     -6.989099      7.929256
  H      -0.360933     -6.880949      8.539617
  H      -0.295971     -5.969330      6.250665
  H      -0.078112     -4.662489      7.400595
  N      -4.320761     -2.955419      4.912110
  H      -5.174200     -2.831628      5.482193
  H      -2.166042     -2.028826      7.354820
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.737517992049
  N      -2.976968     -3.695642      2.196511
  C      -1.965249     -4.490580      1.485651
  C      -1.613225     -5.761466      2.239002
  N      -2.815948     -6.325995      2.885569
  C      -3.861954     -6.794074      1.958963
  C      -5.180528     -6.802031      2.706214
  N      -5.324647     -5.569548      3.507691
  Mo     -3.739153     -4.463716      3.858829
  N      -2.557258     -5.335627      5.235527
  C      -2.691242     -6.786376      5.301410
  C      -2.457300     -7.353955      3.898374
  H      -3.687639     -7.088861      5.674370
  H      -1.951569     -7.223228      5.984018
  H      -3.057315     -8.258791      3.735901
  H      -1.402918     -7.629844      3.760629
  H      -5.986825     -6.894313      1.966238
  H      -5.249626     -7.688294      3.362849
  H      -3.920737     -6.090503      1.120233
  H      -3.626016     -7.792930      1.552710
  H      -1.036648     -3.915837      1.342236
  H      -2.336337     -4.735522      0.474045
  H      -0.913573     -5.534697      3.054147
  H      -1.134200     -6.495167      1.566069
  C      -0.891803      2.929133      2.730932
  C      -2.359917      3.353598      2.695390
  C      -3.200152      2.746415      3.810118
  O      -3.117398      1.295374      3.832667
  C      -3.889517      0.655389      2.907823
  O      -4.713607      1.202987      2.185451
  N      -3.607992     -0.679990      2.909521
  C      -4.385548     -1.616382      2.134220
  C      -3.567994     -2.626218      1.308351
  C      -4.559873     -3.277093      0.284107
  C      -4.363145     -2.795665     -1.156907
  C      -4.225743     -1.273175     -1.219517
  C      -3.036115     -0.770108     -0.363996
  C      -2.459514     -1.862337      0.549852
  C     -10.169528     -0.243218      9.397532
  C     -10.074162     -1.612843      8.725861
  C      -8.702356     -1.831575      8.121643
  O      -8.688661     -3.155248      7.513925
  C      -7.553070     -3.487643      6.859537
  O      -6.560233     -2.758213      6.774674
  N      -7.658401     -4.733826      6.320071
  C      -6.584884     -5.342530      5.568343
  C      -6.707571     -5.250712      4.015931
  C      -7.793901     -6.256674      3.559436
  C      -8.405371     -5.921605      2.197164
  C      -9.200703     -4.601747      2.263078
  C      -8.642737     -3.664695      3.349632
  C      -7.131675     -3.839340      3.518759
  C      -0.839865      3.823595      7.214789
  C      -1.443503      2.442734      7.471328
  C      -0.829801      1.399262      6.561035
  O      -1.438814      0.116703      6.876579
  C      -1.123746     -0.890828      6.029026
  O      -0.415435     -0.794157      5.036007
  N      -1.754016     -2.052473      6.409973
  C      -1.350377     -3.299737      5.777682
  C      -1.960750     -4.610445      6.390557
  C      -3.014569     -4.386015      7.510593
  C      -2.387801     -4.152818      8.890669
  C      -1.651921     -5.411173      9.394224
  C      -1.161145     -6.282368      8.223095
  C      -0.779273     -5.417699      7.019347
  H      -0.409025      3.230893      3.673344
  H      -0.330233      3.385884      1.904935
  H      -0.793370      1.838302      2.641543
  H      -2.812537      3.092965      1.725502
  H      -2.443767      4.449039      2.794086
  H      -4.255090      3.040241      3.719325
  H      -2.823640      3.045733      4.799044
  H      -2.967011     -1.018343      3.621137
  H      -4.988736     -1.014125      1.444972
  H      -5.091504     -2.162870      2.776885
  H      -4.478995     -4.371817      0.326063
  H      -5.588430     -3.045408      0.607643
  H      -5.211404     -3.132456     -1.772699
  H      -3.463824     -3.266444     -1.588614
  H      -4.107591     -0.951935     -2.265097
  H      -5.165284     -0.817610     -0.863667
  H      -3.348809      0.093672      0.238054
  H      -2.223453     -0.412020     -1.013385
  H      -1.886284     -2.566891     -0.064029
  H      -1.759089     -1.420840      1.272476
  H      -9.983969      0.569011      8.677984
  H      -9.436285     -0.144466     10.212325
  H     -11.168888     -0.088352      9.826199
  H     -10.833633     -1.700271      7.932901
  H     -10.279257     -2.410388      9.457736
  H      -7.909929     -1.784352      8.884046
  H      -8.475518     -1.086121      7.345223
  H      -8.516288     -5.244883      6.498156
  H      -6.513223     -6.406527      5.844213
  H      -5.652902     -4.861880      5.888212
  H      -7.418899     -7.287681      3.606462
  H      -8.599120     -6.208143      4.310952
  H      -9.051058     -6.745752      1.861569
  H      -7.609571     -5.832979      1.440498
  H      -9.165448     -4.104480      1.282396
  H     -10.261362     -4.810836      2.467208
  H      -9.146863     -3.849528      4.308708
  H      -8.855966     -2.616681      3.094454
  H      -6.729988     -3.062525      4.179196
  H      -6.657264     -3.691172      2.537211
  H      -1.281637      4.574952      7.883003
  H      -1.015305      4.152913      6.178669
  H       0.247993      3.821914      7.384241
  H      -1.284911      2.147601      8.520369
  H      -2.532260      2.465677      7.306543
  H       0.257153      1.315440      6.712490
  H      -1.009711      1.624452      5.501511
  H      -3.642645     -2.244327      5.245826
  H      -0.251215     -3.375388      5.783429
  H      -1.613050     -3.236244      4.706156
  H      -3.707128     -3.580975      7.238747
  H      -3.633581     -5.296281      7.556153
  H      -1.675680     -3.313797      8.846020
  H      -3.165423     -3.848119      9.603379
  H      -2.320052     -6.005983     10.034701
  H      -0.801317     -5.112574     10.024385
  H      -1.948658     -7.000944      7.951909
  H      -0.294768     -6.885461      8.531314
  H      -0.274899     -5.999426      6.230864
  H      -0.033916     -4.681276      7.361732
  N      -4.310275     -2.970744      4.943454
  H      -5.148845     -2.874463      5.542327
  H      -2.136279     -2.075351      7.349851
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.737504436122
  N      -2.957872     -3.684638      2.224145
  C      -1.945456     -4.488000      1.525391
  C      -1.609570     -5.759506      2.283866
  N      -2.823906     -6.317627      2.914036
  C      -3.861642     -6.776297      1.973470
  C      -5.188902     -6.775819      2.705432
  N      -5.332777     -5.542971      3.504082
  Mo     -3.746065     -4.446415      3.881122
  N      -2.599314     -5.334035      5.267590
  C      -2.742109     -6.782403      5.331114
  C      -2.485344     -7.348134      3.931092
  H      -3.747168     -7.079382      5.684359
  H      -2.018712     -7.223827      6.026390
  H      -3.083616     -8.252130      3.756386
  H      -1.428718     -7.624604      3.812363
  H      -5.989636     -6.863709      1.957649
  H      -5.270048     -7.661097      3.362468
  H      -3.905244     -6.069947      1.135097
  H      -3.628600     -7.776019      1.567937
  H      -1.011890     -3.919103      1.386524
  H      -2.311657     -4.734066      0.511265
  H      -0.918412     -5.535596      3.107373
  H      -1.125277     -6.494835      1.616640
  C      -0.977570      3.061421      2.738220
  C      -2.454304      3.431581      2.622764
  C      -3.322389      2.816831      3.709737
  O      -3.189026      1.370843      3.764246
  C      -3.923315      0.691368      2.836893
  O      -4.758157      1.201355      2.098156
  N      -3.602584     -0.634982      2.859893
  C      -4.363976     -1.598693      2.100365
  C      -3.533099     -2.626145      1.311240
  C      -4.502736     -3.296983      0.282294
  C      -4.295390     -2.823444     -1.160329
  C      -4.161490     -1.301142     -1.230834
  C      -2.972927     -0.795483     -0.377291
  C      -2.411740     -1.880379      0.555000
  C     -10.261667     -0.449122      9.540829
  C     -10.155436     -1.788155      8.811369
  C      -8.771805     -1.983092      8.227535
  O      -8.751067     -3.276040      7.560094
  C      -7.603650     -3.582208      6.916651
  O      -6.608175     -2.856049      6.887029
  N      -7.701070     -4.798987      6.320010
  C      -6.618376     -5.377358      5.557530
  C      -6.717649     -5.226859      4.006108
  C      -7.799030     -6.213714      3.501568
  C      -8.386519     -5.833685      2.141335
  C      -9.178883     -4.513413      2.236589
  C      -8.636527     -3.612895      3.362157
  C      -7.129171     -3.798000      3.549254
  C      -0.551653      3.766212      7.128313
  C      -1.248080      2.430901      7.386762
  C      -0.676112      1.339659      6.506127
  O      -1.368837      0.099541      6.819263
  C      -1.112010     -0.924504      5.971498
  O      -0.392656     -0.869742      4.981299
  N      -1.774443     -2.061030      6.370972
  C      -1.388149     -3.319965      5.759650
  C      -1.997354     -4.601557      6.410177
  C      -3.051349     -4.331430      7.518917
  C      -2.425112     -4.071517      8.895534
  C      -1.705038     -5.325306      9.434272
  C      -1.215853     -6.230867      8.287993
  C      -0.822284     -5.400823      7.062582
  H      -0.556715      3.390997      3.700531
  H      -0.390432      3.530450      1.936310
  H      -0.835765      1.972930      2.668071
  H      -2.849958      3.135289      1.640562
  H      -2.580823      4.524556      2.692998
  H      -4.380745      3.069826      3.565811
  H      -3.002955      3.148220      4.706089
  H      -2.937458     -0.939691      3.558501
  H      -4.961156     -1.016987      1.388414
  H      -5.074473     -2.131003      2.747893
  H      -4.406215     -4.391064      0.334590
  H      -5.538477     -3.075980      0.591359
  H      -5.136911     -3.167110     -1.780468
  H      -3.391278     -3.293306     -1.581548
  H      -4.042954     -0.984625     -2.275923
  H      -5.100075     -0.844831     -0.878859
  H      -3.279698      0.081258      0.210414
  H      -2.153360     -0.456505     -1.027437
  H      -1.836952     -2.597547     -0.046504
  H      -1.714669     -1.432121      1.278406
  H     -10.058452      0.392315      8.863012
  H      -9.547186     -0.388599     10.374807
  H     -11.268850     -0.309954      9.954393
  H     -10.898171     -1.838504      7.999128
  H     -10.377461     -2.616550      9.501799
  H      -7.995227     -1.975211      9.007571
  H      -8.525997     -1.202936      7.491230
  H      -8.565520     -5.313616      6.456432
  H      -6.556078     -6.452275      5.790997
  H      -5.688039     -4.917472      5.910855
  H      -7.427362     -7.247180      3.520754
  H      -8.615787     -6.186838      4.242062
  H      -9.029390     -6.644813      1.769967
  H      -7.577355     -5.725004      1.400467
  H      -9.125894     -3.985147      1.272388
  H     -10.243585     -4.725322      2.416556
  H      -9.157549     -3.825792      4.307468
  H      -8.841843     -2.555931      3.136635
  H      -6.734084     -3.044780      4.240854
  H      -6.638462     -3.618625      2.579644
  H      -0.963915      4.554434      7.771968
  H      -0.675791      4.088567      6.084175
  H       0.526883      3.697652      7.329318
  H      -1.136679      2.141795      8.443886
  H      -2.329211      2.519914      7.190551
  H       0.401069      1.192413      6.686225
  H      -0.815528      1.561500      5.438871
  H      -3.692379     -2.179397      5.229940
  H      -0.290059     -3.407449      5.747586
  H      -1.669784     -3.277317      4.691258
  H      -3.727929     -3.521490      7.218701
  H      -3.684764     -5.231666      7.586941
  H      -1.699978     -3.241438      8.833761
  H      -3.202901     -3.738958      9.599675
  H      -2.382510     -5.897196     10.086432
  H      -0.854303     -5.019373     10.061852
  H      -2.008254     -6.949261      8.031601
  H      -0.355681     -6.832871      8.616431
  H      -0.321634     -6.006801      6.291613
  H      -0.071774     -4.663578      7.387506
  N      -4.320549     -2.944102      4.948108
  H      -5.164250     -2.865288      5.548371
  H      -2.147506     -2.067399      7.317372
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.738826504050
  N      -2.991422     -3.675630      2.222555
  C      -1.977591     -4.466330      1.511548
  C      -1.616004     -5.732947      2.265437
  N      -2.815615     -6.310239      2.904886
  C      -3.852859     -6.786224      1.973159
  C      -5.174447     -6.804976      2.715090
  N      -5.334055     -5.569557      3.507058
  Mo     -3.761521     -4.452578      3.882838
  N      -2.600179     -5.327388      5.260464
  C      -2.718110     -6.777643      5.320532
  C      -2.452490     -7.335393      3.918863
  H      -3.718298     -7.092235      5.672197
  H      -1.987939     -7.208075      6.016224
  H      -3.031738     -8.251672      3.743711
  H      -1.390389     -7.588821      3.797495
  H      -5.978236     -6.910536      1.973442
  H      -5.235636     -7.688025      3.377425
  H      -3.914054     -6.081996      1.134286
  H      -3.607221     -7.782742      1.567167
  H      -1.052837     -3.885743      1.363122
  H      -2.351615     -4.715924      0.501308
  H      -0.921602     -5.498502      3.083309
  H      -1.125215     -6.459772      1.593560
  C      -0.806691      2.991930      2.715384
  C      -2.277415      3.397663      2.649348
  C      -3.125858      2.799859      3.761158
  O      -3.037475      1.349220      3.797814
  C      -3.836552      0.701419      2.900911
  O      -4.683410      1.244349      2.200456
  N      -3.545863     -0.631669      2.887081
  C      -4.358168     -1.565429      2.141034
  C      -3.572742     -2.606227      1.325234
  C      -4.579196     -3.256531      0.318931
  C      -4.411735     -2.768832     -1.124394
  C      -4.254985     -1.248398     -1.181284
  C      -3.026861     -0.774725     -0.366342
  C      -2.459124     -1.877433      0.541385
  C     -10.290871     -0.388249      9.423380
  C     -10.166029     -1.752053      8.744732
  C      -8.786098     -1.942213      8.150533
  O      -8.748005     -3.258618      7.530900
  C      -7.602103     -3.566665      6.884863
  O      -6.623001     -2.819881      6.810639
  N      -7.684135     -4.804734      6.329227
  C      -6.601816     -5.384000      5.567841
  C      -6.720384     -5.267269      4.015399
  C      -7.793755     -6.278193      3.541535
  C      -8.398566     -5.933314      2.179708
  C      -9.208480     -4.622654      2.257633
  C      -8.669901     -3.694792      3.362495
  C      -7.158427     -3.853122      3.538896
  C      -0.661517      3.806097      7.150424
  C      -1.321985      2.454168      7.417331
  C      -0.732809      1.376601      6.530895
  O      -1.390515      0.119712      6.852675
  C      -1.130077     -0.896384      5.996171
  O      -0.434928     -0.823119      4.989681
  N      -1.784885     -2.039442      6.389043
  C      -1.408445     -3.289982      5.752699
  C      -1.994798     -4.588079      6.397975
  C      -3.043457     -4.345838      7.518647
  C      -2.411475     -4.098804      8.894357
  C      -1.672096     -5.351607      9.408406
  C      -1.177182     -6.232053      8.245232
  C      -0.803311     -5.378006      7.030796
  H      -0.348267      3.306168      3.665579
  H      -0.234315      3.452865      1.898244
  H      -0.691775      1.901146      2.634983
  H      -2.712407      3.115625      1.679240
  H      -2.373896      4.493266      2.727305
  H      -4.180271      3.086865      3.655890
  H      -2.761682      3.111925      4.748882
  H      -2.845538     -0.961312      3.540204
  H      -4.958739     -0.961781      1.450771
  H      -5.063418     -2.084568      2.804639
  H      -4.490191     -4.351616      0.355789
  H      -5.603176     -3.030495      0.661458
  H      -5.278725     -3.091649     -1.720364
  H      -3.529665     -3.247769     -1.580720
  H      -4.169960     -0.919554     -2.226178
  H      -5.172142     -0.780963     -0.788732
  H      -3.293683      0.105713      0.235034
  H      -2.222018     -0.451679     -1.042677
  H      -1.917844     -2.600722     -0.082726
  H      -1.731532     -1.448108      1.245658
  H     -10.113594      0.430555      8.710630
  H      -9.567328     -0.280814     10.245141
  H     -11.295729     -0.253673      9.844606
  H     -10.917162     -1.848394      7.945000
  H     -10.362759     -2.557322      9.469254
  H      -8.000324     -1.890669      8.919619
  H      -8.564775     -1.185156      7.382851
  H      -8.538613     -5.329059      6.488317
  H      -6.519503     -6.452345      5.824389
  H      -5.674506     -4.901455      5.900105
  H      -7.409271     -7.306142      3.578389
  H      -8.604122     -6.246468      4.288931
  H      -9.033696     -6.760174      1.830388
  H      -7.597804     -5.828392      1.429374
  H      -9.170956     -4.111119      1.283861
  H     -10.268462     -4.846284      2.450446
  H      -9.179200     -3.898789      4.316119
  H      -8.893316     -2.645268      3.120531
  H      -6.768992     -3.082823      4.214477
  H      -6.679067     -3.681519      2.562507
  H      -1.087443      4.585159      7.796588
  H      -0.803818      4.122660      6.106622
  H       0.420503      3.765224      7.341427
  H      -1.192355      2.169219      8.473494
  H      -2.406881      2.516100      7.232351
  H       0.349420      1.256887      6.699349
  H      -0.889780      1.593403      5.465252
  H      -3.757214     -2.157806      5.197156
  H      -0.310353     -3.370282      5.713690
  H      -1.712609     -3.233016      4.691014
  H      -3.731812     -3.540502      7.233944
  H      -3.664510     -5.255078      7.578646
  H      -1.697725     -3.258961      8.842572
  H      -3.188836     -3.788104      9.608244
  H      -2.338238     -5.942685     10.054719
  H      -0.822068     -5.044577     10.036151
  H      -1.960637     -6.957620      7.980863
  H      -0.306649     -6.826760      8.559275
  H      -0.300410     -5.966689      6.247808
  H      -0.060602     -4.634889      7.360291
  N      -4.352962     -2.958431      4.949897
  H      -5.181050     -2.911210      5.574101
  H      -2.140726     -2.060649      7.340761
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.739397005661
  N      -2.995408     -3.691348      2.227862
  C      -1.981721     -4.483246      1.517354
  C      -1.612804     -5.743804      2.277276
  N      -2.809174     -6.326281      2.917033
  C      -3.841926     -6.811241      1.984979
  C      -5.166238     -6.832186      2.722058
  N      -5.334998     -5.591226      3.503008
  Mo     -3.769098     -4.468951      3.886965
  N      -2.614606     -5.331705      5.272829
  C      -2.721370     -6.782991      5.335582
  C      -2.440765     -7.343198      3.937275
  H      -3.722335     -7.103908      5.679293
  H      -1.994377     -7.206311      6.038998
  H      -3.006924     -8.267563      3.761728
  H      -1.374769     -7.583370      3.824303
  H      -5.966314     -6.947618      1.978190
  H      -5.224859     -7.710762      3.390707
  H      -3.903752     -6.110444      1.143442
  H      -3.590700     -7.808213      1.583412
  H      -1.059339     -3.901442      1.362479
  H      -2.358260     -4.740438      0.510234
  H      -0.921331     -5.500433      3.094987
  H      -1.115408     -6.470211      1.609577
  C      -0.819846      3.026394      2.742190
  C      -2.303308      3.393254      2.719242
  C      -3.109474      2.758116      3.842147
  O      -2.998234      1.307592      3.840978
  C      -3.822188      0.667708      2.960068
  O      -4.709697      1.211139      2.312432
  N      -3.524193     -0.662600      2.914545
  C      -4.353632     -1.586063      2.171573
  C      -3.581128     -2.619630      1.336290
  C      -4.600046     -3.266039      0.340396
  C      -4.464375     -2.758198     -1.099918
  C      -4.310020     -1.237132     -1.139912
  C      -3.061395     -0.774237     -0.349525
  C      -2.478945     -1.884991      0.539502
  C     -10.274218     -0.366123      9.407174
  C     -10.165275     -1.726026      8.718451
  C      -8.785413     -1.931268      8.128077
  O      -8.762524     -3.243332      7.496271
  C      -7.617827     -3.562670      6.851879
  O      -6.625241     -2.829870      6.794319
  N      -7.706922     -4.802862      6.299347
  C      -6.622928     -5.392900      5.549234
  C      -6.724474     -5.278709      3.995421
  C      -7.801503     -6.280697      3.511110
  C      -8.380549     -5.935735      2.138194
  C      -9.178858     -4.617106      2.198517
  C      -8.651189     -3.692464      3.310718
  C      -7.144076     -3.861302      3.511972
  C      -0.636597      3.820152      7.105726
  C      -1.285259      2.466341      7.394709
  C      -0.710848      1.386180      6.501876
  O      -1.354350      0.127754      6.845686
  C      -1.123122     -0.888793      5.981713
  O      -0.462697     -0.816408      4.952465
  N      -1.771082     -2.028102      6.393162
  C      -1.420215     -3.282675      5.747236
  C      -2.000306     -4.581506      6.401814
  C      -3.042890     -4.337036      7.528164
  C      -2.403783     -4.083120      8.897983
  C      -1.656780     -5.330837      9.412583
  C      -1.165106     -6.213764      8.250624
  C      -0.802612     -5.363947      7.029429
  H      -0.345415      3.341770      3.684437
  H      -0.281480      3.513564      1.917827
  H      -0.676293      1.941144      2.644501
  H      -2.756152      3.113490      1.755104
  H      -2.425958      4.485238      2.815225
  H      -4.171295      3.030276      3.772437
  H      -2.722002      3.054445      4.827054
  H      -2.779640     -0.997334      3.520809
  H      -4.961789     -0.973699      1.496460
  H      -5.051443     -2.111302      2.840089
  H      -4.497971     -4.360164      0.360613
  H      -5.619564     -3.055768      0.704878
  H      -5.343739     -3.074499     -1.681702
  H      -3.591424     -3.229590     -1.581392
  H      -4.251696     -0.892578     -2.182768
  H      -5.218200     -0.775524     -0.717612
  H      -3.310082      0.104497      0.261346
  H      -2.269764     -0.453171     -1.042691
  H      -1.951187     -2.601304     -0.101519
  H      -1.737618     -1.462837      1.232545
  H     -10.083332      0.456200      8.701053
  H      -9.551700     -0.275098     10.232282
  H     -11.279062     -0.221010      9.826052
  H     -10.914958     -1.805552      7.915359
  H     -10.375751     -2.534580      9.436354
  H      -8.002373     -1.898553      8.900887
  H      -8.549894     -1.170405      7.369154
  H      -8.568714     -5.317062      6.448320
  H      -6.551143     -6.461185      5.808917
  H      -5.695039     -4.916745      5.890006
  H      -7.429271     -7.312481      3.559080
  H      -8.622997     -6.236122      4.245409
  H      -9.018224     -6.757422      1.781706
  H      -7.566515     -5.842164      1.401228
  H      -9.119546     -4.108007      1.224995
  H     -10.243984     -4.830406      2.373101
  H      -9.177148     -3.891576      4.255710
  H      -8.862970     -2.641949      3.064231
  H      -6.760101     -3.095052      4.194106
  H      -6.646898     -3.691880      2.544660
  H      -1.053416      4.601686      7.754997
  H      -0.801950      4.127898      6.061656
  H       0.450287      3.786803      7.275254
  H      -1.132072      2.188924      8.449393
  H      -2.373507      2.521749      7.232637
  H       0.374783      1.273988      6.647865
  H      -0.892323      1.594012      5.439269
  H      -3.801270     -2.143584      5.146307
  H      -0.323724     -3.370108      5.680686
  H      -1.746945     -3.219668      4.692678
  H      -3.732653     -3.533384      7.244875
  H      -3.661644     -5.246624      7.595936
  H      -1.694868     -3.241556      8.839853
  H      -3.176966     -3.773611      9.614300
  H      -2.316917     -5.921786     10.064968
  H      -0.804734     -5.018054     10.034047
  H      -1.946590     -6.944149      7.994370
  H      -0.290366     -6.803057      8.562138
  H      -0.303927     -5.955458      6.244801
  H      -0.059389     -4.615803      7.349351
  N      -4.373751     -2.971042      4.938494
  H      -5.187545     -2.941561      5.579974
  H      -2.107954     -2.043624      7.350398
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.740069920181
  N      -3.014275     -3.678621      2.237434
  C      -1.991804     -4.464096      1.532846
  C      -1.615280     -5.719089      2.296930
  N      -2.809689     -6.314217      2.928304
  C      -3.830999     -6.811060      1.990114
  C      -5.159167     -6.845915      2.719551
  N      -5.347916     -5.602780      3.490957
  Mo     -3.797734     -4.464109      3.890248
  N      -2.651131     -5.312537      5.285583
  C      -2.742966     -6.764946      5.348772
  C      -2.437463     -7.323343      3.954638
  H      -3.745333     -7.095500      5.678863
  H      -2.021773     -7.180554      6.062421
  H      -2.985198     -8.257906      3.773804
  H      -1.366062     -7.544991      3.855777
  H      -5.953980     -6.976812      1.972513
  H      -5.208764     -7.721437      3.393205
  H      -3.895348     -6.111210      1.147808
  H      -3.566513     -7.805574      1.590944
  H      -1.073492     -3.875670      1.379385
  H      -2.362504     -4.727411      0.525140
  H      -0.932894     -5.466297      3.119480
  H      -1.103797     -6.440441      1.634287
  C      -0.786237      3.037502      2.724863
  C      -2.271487      3.397088      2.706291
  C      -3.068083      2.772079      3.841090
  O      -2.962370      1.320958      3.843075
  C      -3.811742      0.680152      2.987501
  O      -4.714066      1.224182      2.360922
  N      -3.512941     -0.649317      2.929055
  C      -4.351919     -1.560867      2.179918
  C      -3.590144     -2.601722      1.345593
  C      -4.613228     -3.240661      0.349920
  C      -4.482617     -2.726237     -1.089224
  C      -4.313730     -1.206978     -1.123506
  C      -3.053294     -0.761490     -0.342006
  C      -2.481241     -1.879139      0.546453
  C     -10.295765     -0.433063      9.419077
  C     -10.187313     -1.789307      8.722934
  C      -8.804748     -1.995868      8.139558
  O      -8.782683     -3.303637      7.498454
  C      -7.634738     -3.622026      6.859742
  O      -6.642180     -2.888400      6.808421
  N      -7.723313     -4.856760      6.294895
  C      -6.638065     -5.435453      5.538064
  C      -6.740874     -5.309405      3.985073
  C      -7.803933     -6.321378      3.492161
  C      -8.379862     -5.976070      2.118045
  C      -9.195735     -4.668460      2.182882
  C      -8.687963     -3.746328      3.306094
  C      -7.179510     -3.893511      3.513319
  C      -0.495409      3.814507      7.096851
  C      -1.168059      2.472514      7.386853
  C      -0.637665      1.388216      6.471766
  O      -1.298247      0.140612      6.823361
  C      -1.118836     -0.875852      5.946613
  O      -0.490424     -0.813281      4.896163
  N      -1.769168     -2.004667      6.378904
  C      -1.445957     -3.265785      5.733632
  C      -2.030671     -4.552499      6.405304
  C      -3.075197     -4.289135      7.526142
  C      -2.438390     -4.024952      8.895244
  C      -1.697009     -5.269701      9.424327
  C      -1.203380     -6.165650      8.273134
  C      -0.836370     -5.330178      7.043136
  H      -0.307743      3.368891      3.659497
  H      -0.255243      3.516279      1.890720
  H      -0.637474      1.951731      2.641943
  H      -2.729330      3.102993      1.748626
  H      -2.398321      4.489658      2.788487
  H      -4.129274      3.048399      3.781504
  H      -2.668512      3.070655      4.820362
  H      -2.735537     -0.984904      3.494304
  H      -4.948504     -0.937939      1.504388
  H      -5.060607     -2.078930      2.842598
  H      -4.509555     -4.334744      0.363326
  H      -5.631134     -3.032538      0.719513
  H      -5.368489     -3.031857     -1.666879
  H      -3.617045     -3.203159     -1.578380
  H      -4.261188     -0.856937     -2.164802
  H      -5.213493     -0.737962     -0.691479
  H      -3.283978      0.123374      0.266953
  H      -2.261379     -0.456669     -1.042206
  H      -1.964533     -2.600880     -0.097734
  H      -1.731276     -1.466153      1.235751
  H     -10.098732      0.393003      8.718883
  H      -9.576993     -0.349264     10.248391
  H     -11.302364     -0.287076      9.833494
  H     -10.932609     -1.861671      7.915421
  H     -10.404332     -2.601393      9.434647
  H      -8.026393     -1.972561      8.917466
  H      -8.561317     -1.230070      7.388088
  H      -8.585822     -5.372169      6.434901
  H      -6.559617     -6.505395      5.788962
  H      -5.712763     -4.956883      5.882400
  H      -7.419516     -7.348976      3.536459
  H      -8.628983     -6.290450      4.223081
  H      -9.005113     -6.803529      1.753014
  H      -7.562666     -5.868090      1.386739
  H      -9.136568     -4.150415      1.214116
  H     -10.259075     -4.897394      2.348380
  H      -9.215379     -3.961825      4.246715
  H      -8.914788     -2.697047      3.067952
  H      -6.811095     -3.128843      4.205053
  H      -6.679952     -3.705886      2.550811
  H      -0.881235      4.598891      7.761538
  H      -0.675305      4.135052      6.059120
  H       0.593767      3.755870      7.243542
  H      -0.998436      2.181799      8.435400
  H      -2.258171      2.553587      7.249724
  H       0.448504      1.253212      6.593104
  H      -0.838721      1.606933      5.415046
  H      -3.885973     -2.114134      5.103543
  H      -0.351828     -3.367806      5.646228
  H      -1.789243     -3.201608      4.684469
  H      -3.756600     -3.481648      7.233171
  H      -3.700736     -5.193315      7.601507
  H      -1.726306     -3.186506      8.832616
  H      -3.212559     -3.706118      9.606579
  H      -2.361001     -5.852059     10.080272
  H      -0.846368     -4.952880     10.045614
  H      -1.985295     -6.897465      8.022663
  H      -0.330668     -6.753257      8.593456
  H      -0.338260     -5.931661      6.265751
  H      -0.092003     -4.580038      7.355519
  N      -4.428399     -2.968195      4.927652
  H      -5.234170     -2.960551      5.579205
  H      -2.095029     -2.007794      7.339650
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.740670332895
  N      -3.011681     -3.675532      2.246330
  C      -1.987001     -4.464175      1.549096
  C      -1.614272     -5.716257      2.318800
  N      -2.811687     -6.312380      2.944388
  C      -3.829012     -6.812023      2.003431
  C      -5.159785     -6.846971      2.728698
  N      -5.354653     -5.599105      3.489364
  Mo     -3.807538     -4.458619      3.895915
  N      -2.674394     -5.299830      5.301145
  C      -2.767063     -6.752692      5.366293
  C      -2.443504     -7.315050      3.977866
  H      -3.774229     -7.080968      5.683271
  H      -2.056628     -7.167855      6.091055
  H      -2.981518     -8.255026      3.794449
  H      -1.369182     -7.528218      3.892395
  H      -5.951845     -6.986774      1.980216
  H      -5.207334     -7.718306      3.408164
  H      -3.890993     -6.113131      1.159791
  H      -3.562299     -7.807083      1.607029
  H      -1.067620     -3.877390      1.394921
  H      -2.354826     -4.732789      0.541379
  H      -0.937693     -5.459590      3.145123
  H      -1.096397     -6.438182      1.661740
  C      -0.850861      3.076127      2.730157
  C      -2.342453      3.404695      2.693494
  C      -3.135395      2.780011      3.830349
  O      -3.011942      1.330635      3.839826
  C      -3.861925      0.672860      2.998912
  O      -4.776536      1.201635      2.376549
  N      -3.542909     -0.652243      2.939422
  C      -4.359066     -1.561518      2.161465
  C      -3.578469     -2.601280      1.345653
  C      -4.582757     -3.247662      0.336323
  C      -4.438730     -2.732155     -1.101851
  C      -4.273269     -1.213006     -1.135540
  C      -3.022447     -0.764855     -0.340833
  C      -2.460276     -1.878484      0.560547
  C     -10.306168     -0.472049      9.450515
  C     -10.206489     -1.818139      8.733322
  C      -8.817999     -2.034694      8.168631
  O      -8.804359     -3.330921      7.504661
  C      -7.650260     -3.653806      6.880923
  O      -6.649629     -2.930561      6.855173
  N      -7.745392     -4.875926      6.290894
  C      -6.656765     -5.449451      5.534179
  C      -6.748744     -5.305418      3.981728
  C      -7.809478     -6.310792      3.471767
  C      -8.370641     -5.952574      2.094588
  C      -9.186442     -4.645142      2.164291
  C      -8.691766     -3.736915      3.304365
  C      -7.185066     -3.883302      3.524349
  C      -0.386066      3.799990      7.077363
  C      -1.065209      2.463487      7.376270
  C      -0.576586      1.379765      6.437098
  O      -1.237809      0.137570      6.806093
  C      -1.105646     -0.879587      5.921101
  O      -0.524128     -0.820509      4.842458
  N      -1.747672     -2.001343      6.377563
  C      -1.453373     -3.264709      5.727820
  C      -2.040639     -4.540504      6.412992
  C      -3.082275     -4.266377      7.534625
  C      -2.443337     -4.013294      8.905979
  C      -1.712270     -5.265426      9.430883
  C      -1.221483     -6.159437      8.276657
  C      -0.849688     -5.321888      7.049687
  H      -0.386814      3.436944      3.660948
  H      -0.322947      3.548796      1.890267
  H      -0.679278      1.991998      2.671703
  H      -2.786200      3.085898      1.737388
  H      -2.492393      4.495427      2.755996
  H      -4.199104      3.044011      3.766526
  H      -2.741584      3.088227      4.808530
  H      -2.738710     -0.974880      3.472978
  H      -4.934776     -0.934541      1.471481
  H      -5.089578     -2.080542      2.798556
  H      -4.465370     -4.340577      0.349749
  H      -5.607097     -3.051083      0.694057
  H      -5.317071     -3.040659     -1.688990
  H      -3.566357     -3.206607     -1.580977
  H      -4.210160     -0.862620     -2.175616
  H      -5.178373     -0.745425     -0.714552
  H      -3.259057      0.124524      0.259379
  H      -2.222285     -0.466792     -1.034318
  H      -1.933503     -2.601405     -0.075540
  H      -1.718261     -1.462345      1.257188
  H     -10.086837      0.362436      8.767633
  H      -9.598810     -0.412584     10.291394
  H     -11.316472     -0.318047      9.852210
  H     -10.939981     -1.866594      7.913436
  H     -10.445951     -2.638636      9.427653
  H      -8.052305     -2.037516      8.959355
  H      -8.550685     -1.259089      7.435377
  H      -8.615267     -5.384610      6.409839
  H      -6.583120     -6.522682      5.772577
  H      -5.733098     -4.977541      5.891513
  H      -7.427131     -7.339503      3.511158
  H      -8.641182     -6.284814      4.195308
  H      -8.992509     -6.775835      1.714438
  H      -7.544889     -5.838282      1.374070
  H      -9.115010     -4.115193      1.202614
  H     -10.251896     -4.875501      2.313957
  H      -9.227524     -3.965605      4.237588
  H      -8.919038     -2.684989      3.077712
  H      -6.826454     -3.127566      4.231053
  H      -6.675251     -3.680443      2.570114
  H      -0.741799      4.582650      7.760494
  H      -0.593750      4.131648      6.048929
  H       0.705926      3.727266      7.189896
  H      -0.866510      2.161817      8.416703
  H      -2.158426      2.558803      7.275048
  H       0.511730      1.232792      6.524897
  H      -0.807875      1.605830      5.387862
  H      -3.918777     -2.081887      5.045713
  H      -0.362393     -3.381908      5.615989
  H      -1.816682     -3.193993      4.686094
  H      -3.752561     -3.447833      7.246301
  H      -3.718634     -5.163117      7.607250
  H      -1.723961     -3.179907      8.849342
  H      -3.216284     -3.691220      9.618517
  H      -2.381585     -5.846082     10.082868
  H      -0.860878     -4.956734     10.055593
  H      -2.006644     -6.886897      8.022225
  H      -0.351933     -6.752563      8.595783
  H      -0.353022     -5.923075      6.271674
  H      -0.103811     -4.574567      7.363871
  N      -4.444901     -2.954852      4.917281
  H      -5.235651     -2.955427      5.587536
  H      -2.065052     -1.992162      7.341012
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.741234080757
  N      -3.019399     -3.666025      2.265818
  C      -1.988498     -4.448173      1.570597
  C      -1.610120     -5.698305      2.340135
  N      -2.805742     -6.306012      2.957383
  C      -3.813804     -6.812341      2.010247
  C      -5.147853     -6.860059      2.728697
  N      -5.359619     -5.611618      3.483010
  Mo     -3.824327     -4.460823      3.906881
  N      -2.700870     -5.294659      5.318709
  C      -2.784525     -6.748695      5.379028
  C      -2.435955     -7.304980      3.993813
  H      -3.794368     -7.083610      5.679371
  H      -2.083257     -7.161524      6.113628
  H      -2.957110     -8.252961      3.802310
  H      -1.357470     -7.501631      3.922143
  H      -5.934038     -7.011499      1.976357
  H      -5.188786     -7.730011      3.410511
  H      -3.877773     -6.111796      1.167919
  H      -3.536806     -7.804297      1.613031
  H      -1.071866     -3.856298      1.419197
  H      -2.351741     -4.718365      0.561348
  H      -0.940837     -5.437047      3.171092
  H      -1.081442     -6.414202      1.685087
  C      -0.852054      3.116097      2.718642
  C      -2.348336      3.423627      2.714903
  C      -3.107897      2.783316      3.865615
  O      -2.973026      1.335241      3.855954
  C      -3.846929      0.677934      3.040140
  O      -4.791290      1.203206      2.460665
  N      -3.526343     -0.646402      2.964688
  C      -4.354017     -1.544915      2.184378
  C      -3.583292     -2.588776      1.367352
  C      -4.594061     -3.229726      0.361218
  C      -4.459501     -2.706884     -1.075480
  C      -4.285854     -1.188584     -1.102803
  C      -3.025329     -0.751976     -0.317599
  C      -2.465037     -1.871280      0.578408
  C     -10.310999     -0.516952      9.461034
  C     -10.218285     -1.856344      8.730400
  C      -8.828328     -2.077977      8.171691
  O      -8.821806     -3.366115      7.492275
  C      -7.665893     -3.692439      6.874543
  O      -6.657982     -2.979800      6.866702
  N      -7.766236     -4.908338      6.273083
  C      -6.675634     -5.482811      5.519964
  C      -6.758199     -5.327817      3.968308
  C      -7.810289     -6.334013      3.442644
  C      -8.358108     -5.968943      2.061718
  C      -9.180383     -4.665470      2.132162
  C      -8.704151     -3.765376      3.286414
  C      -7.198966     -3.903324      3.521494
  C      -0.287805      3.789441      7.002521
  C      -0.981881      2.464421      7.316811
  C      -0.522711      1.368052      6.377249
  O      -1.194200      0.138255      6.767128
  C      -1.099146     -0.885532      5.885105
  O      -0.536635     -0.842282      4.794759
  N      -1.735550     -1.998285      6.365653
  C      -1.467457     -3.268106      5.720340
  C      -2.061399     -4.529290      6.422518
  C      -3.105216     -4.234098      7.537007
  C      -2.470993     -3.974380      8.909847
  C      -1.750483     -5.226448      9.449108
  C      -1.257934     -6.132919      8.305306
  C      -0.877182     -5.308906      7.071937
  H      -0.373190      3.484128      3.638949
  H      -0.349086      3.595704      1.867328
  H      -0.666293      2.034371      2.657304
  H      -2.808134      3.100992      1.767870
  H      -2.512322      4.511882      2.783087
  H      -4.174592      3.040015      3.831825
  H      -2.691076      3.084112      4.836444
  H      -2.684440     -0.964359      3.439223
  H      -4.923920     -0.910090      1.496590
  H      -5.090208     -2.058541      2.818969
  H      -4.474214     -4.322571      0.367851
  H      -5.615996     -3.036222      0.727350
  H      -5.344282     -3.007619     -1.656699
  H      -3.593722     -3.183560     -1.564241
  H      -4.230123     -0.832464     -2.141105
  H      -5.184162     -0.717783     -0.671606
  H      -3.248793      0.139840      0.284446
  H      -2.228250     -0.461824     -1.017838
  H      -1.946770     -2.596010     -0.063118
  H      -1.714921     -1.461855      1.270689
  H     -10.081329      0.322585      8.788065
  H      -9.607706     -0.471827     10.306035
  H     -11.322032     -0.358819      9.858928
  H     -10.947352     -1.890437      7.905884
  H     -10.468335     -2.681964      9.414684
  H      -8.067690     -2.096948      8.967012
  H      -8.549688     -1.296084      7.449327
  H      -8.642158     -5.409950      6.377941
  H      -6.606444     -6.557685      5.752513
  H      -5.752969     -5.015655      5.886013
  H      -7.424285     -7.361448      3.479883
  H      -8.649311     -6.315965      4.157949
  H      -8.971785     -6.792162      1.668350
  H      -7.524419     -5.845406      1.351924
  H      -9.098613     -4.126344      1.176308
  H     -10.246723     -4.901624      2.265846
  H      -9.248009     -4.006958      4.211917
  H      -8.936649     -2.712751      3.067930
  H      -6.854308     -3.153202      4.241607
  H      -6.679032     -3.685465      2.575901
  H      -0.622222      4.579868      7.687428
  H      -0.505175      4.120203      5.976085
  H       0.804294      3.701011      7.099807
  H      -0.772753      2.164499      8.355791
  H      -2.075151      2.575612      7.231328
  H       0.564874      1.206705      6.450420
  H      -0.766599      1.589303      5.329715
  H      -3.989492     -2.064010      5.008630
  H      -0.379645     -3.401860      5.593372
  H      -1.844359     -3.197775      4.683572
  H      -3.764732     -3.410093      7.239379
  H      -3.750761     -5.123796      7.614137
  H      -1.745837     -3.145695      8.851080
  H      -3.245894     -3.641486      9.615885
  H      -2.426976     -5.797976     10.101781
  H      -0.901081     -4.917476     10.076553
  H      -2.045166     -6.859248      8.053976
  H      -0.392539     -6.727045      8.634012
  H      -0.379212     -5.919501      6.302328
  H      -0.130151     -4.561170      7.381846
  N      -4.483162     -2.959698      4.918616
  H      -5.262422     -2.976914      5.602509
  H      -2.048855     -1.974448      7.330237
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.741791932940
  N      -3.022908     -3.665593      2.270444
  C      -1.991133     -4.448957      1.577803
  C      -1.612718     -5.696804      2.350775
  N      -2.808375     -6.306051      2.965684
  C      -3.812696     -6.817486      2.017516
  C      -5.148061     -6.867869      2.733278
  N      -5.368524     -5.614784      3.477010
  Mo     -3.836612     -4.460653      3.907435
  N      -2.722636     -5.286657      5.328132
  C      -2.806340     -6.741586      5.388054
  C      -2.439575     -7.299079      4.007920
  H      -3.820016     -7.075747      5.675094
  H      -2.115327     -7.154021      6.132024
  H      -2.949734     -8.252595      3.813960
  H      -1.358671     -7.485751      3.947521
  H      -5.931004     -7.029914      1.979782
  H      -5.185294     -7.733426      3.420977
  H      -3.877659     -6.118466      1.174008
  H      -3.531976     -7.809389      1.622616
  H      -1.074189     -3.857645      1.426345
  H      -2.352536     -4.721588      0.568419
  H      -0.946842     -5.432313      3.183506
  H      -1.079856     -6.412562      1.698955
  C      -0.859874      3.121589      2.702721
  C      -2.359034      3.413053      2.741931
  C      -3.080926      2.758160      3.909107
  O      -2.943321      1.310901      3.877996
  C      -3.841999      0.660013      3.084798
  O      -4.803948      1.189162      2.539173
  N      -3.526280     -0.664972      2.991737
  C      -4.355088     -1.546144      2.191207
  C      -3.583565     -2.587076      1.372952
  C      -4.593582     -3.224722      0.363113
  C      -4.459870     -2.694741     -1.071021
  C      -4.284334     -1.176485     -1.091654
  C      -3.023045     -0.744491     -0.305399
  C      -2.464520     -1.867152      0.587319
  C     -10.323203     -0.539774      9.472899
  C     -10.232489     -1.874366      8.733236
  C      -8.842225     -2.094603      8.174505
  O      -8.837586     -3.377306      7.484436
  C      -7.680150     -3.704430      6.869934
  O      -6.668079     -2.998002      6.874203
  N      -7.783813     -4.915879      6.259634
  C      -6.691736     -5.492611      5.510186
  C      -6.769156     -5.335638      3.958610
  C      -7.813303     -6.345585      3.424963
  C      -8.347894     -5.982693      2.038223
  C      -9.176032     -4.682407      2.100202
  C      -8.718250     -3.783284      3.262428
  C      -7.214897     -3.911742      3.514034
  C      -0.242021      3.789613      6.984825
  C      -0.923391      2.460804      7.310044
  C      -0.496927      1.371112      6.347430
  O      -1.152330      0.139443      6.756338
  C      -1.091330     -0.881120      5.867991
  O      -0.566291     -0.834357      4.758612
  N      -1.705981     -1.995264      6.367803
  C      -1.473187     -3.264005      5.708466
  C      -2.070093     -4.516363      6.422058
  C      -3.105940     -4.202179      7.538807
  C      -2.464235     -3.935980      8.906941
  C      -1.749165     -5.187586      9.454282
  C      -1.266191     -6.106460      8.316525
  C      -0.887871     -5.295894      7.073367
  H      -0.358757      3.496218      3.608373
  H      -0.386622      3.604855      1.836798
  H      -0.663739      2.042019      2.637827
  H      -2.841593      3.089732      1.806190
  H      -2.532646      4.499271      2.819157
  H      -4.148807      3.012556      3.911684
  H      -2.634452      3.048607      4.870135
  H      -2.656072     -0.982838      3.414179
  H      -4.913341     -0.900547      1.503839
  H      -5.103261     -2.059794      2.811868
  H      -4.470439     -4.317181      0.364024
  H      -5.615609     -3.035798      0.731029
  H      -5.345795     -2.991358     -1.652631
  H      -3.595335     -3.170553     -1.562991
  H      -4.228346     -0.815503     -2.128490
  H      -5.182081     -0.706379     -0.658177
  H      -3.244300      0.146533      0.298638
  H      -2.225493     -0.454368     -1.005173
  H      -1.946397     -2.589619     -0.056367
  H      -1.713337     -1.461368      1.280415
  H     -10.091850      0.303736      8.805565
  H      -9.620019     -0.501492     10.318271
  H     -11.334133     -0.382473      9.871510
  H     -10.961028     -1.901514      7.907691
  H     -10.484745     -2.704178      9.411924
  H      -8.082814     -2.121411      8.970709
  H      -8.560935     -1.307834      7.458759
  H      -8.663585     -5.412283      6.355559
  H      -6.623901     -6.567473      5.743084
  H      -5.770306     -5.025742      5.879616
  H      -7.423354     -7.371379      3.466639
  H      -8.659098     -6.330939      4.132334
  H      -8.953049     -6.808333      1.636987
  H      -7.506250     -5.854138      1.338780
  H      -9.082995     -4.140657      1.146911
  H     -10.243258     -4.922486      2.218785
  H      -9.270102     -4.031922      4.181159
  H      -8.955934     -2.731547      3.045420
  H      -6.884460     -3.163159      4.242590
  H      -6.685196     -3.685088      2.576186
  H      -0.552295      4.572261      7.689753
  H      -0.496186      4.131771      5.970574
  H       0.853094      3.701434      7.042027
  H      -0.677947      2.151463      8.338255
  H      -2.018971      2.571724      7.264544
  H       0.592664      1.210643      6.381226
  H      -0.778295      1.597359      5.310533
  H      -4.030282     -2.044103      4.950904
  H      -0.390527     -3.415693      5.557310
  H      -1.872820     -3.181900      4.681475
  H      -3.757734     -3.373062      7.239215
  H      -3.759709     -5.084842      7.625005
  H      -1.734953     -3.111786      8.838246
  H      -3.234279     -3.592488      9.612649
  H      -2.426855     -5.750011     10.113800
  H      -0.895966     -4.878654     10.076537
  H      -2.058182     -6.831193      8.076451
  H      -0.402134     -6.701748      8.646378
  H      -0.394863     -5.915389      6.307313
  H      -0.136674     -4.547583      7.373077
  N      -4.503578     -2.953791      4.906409
  H      -5.267593     -2.972175      5.606891
  H      -2.006016     -1.968818      7.336334
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.742294999857
  N      -3.015183     -3.662796      2.293243
  C      -1.977283     -4.442819      1.605446
  C      -1.604413     -5.694027      2.376548
  N      -2.804310     -6.307685      2.978611
  C      -3.799580     -6.819468      2.021240
  C      -5.140619     -6.875687      2.726263
  N      -5.374050     -5.621252      3.464137
  Mo     -3.846809     -4.467651      3.915456
  N      -2.750294     -5.294606      5.347679
  C      -2.838555     -6.750155      5.399463
  C      -2.444587     -7.301097      4.023898
  H      -3.858367     -7.082444      5.664552
  H      -2.163463     -7.167428      6.155105
  H      -2.943453     -8.258284      3.818868
  H      -1.361434     -7.478808      3.980929
  H      -5.915390     -7.044552      1.965945
  H      -5.178626     -7.740067      3.415449
  H      -3.860734     -6.118063      1.179643
  H      -3.513108     -7.809447      1.625436
  H      -1.059164     -3.850925      1.464501
  H      -2.329340     -4.711118      0.591697
  H      -0.946816     -5.432162      3.216635
  H      -1.064110     -6.406041      1.726731
  C      -0.982837      3.185407      2.754826
  C      -2.490343      3.427388      2.817354
  C      -3.174129      2.740230      3.989530
  O      -3.004452      1.297347      3.934970
  C      -3.904418      0.636506      3.152614
  O      -4.885201      1.151035      2.628260
  N      -3.570062     -0.683902      3.047826
  C      -4.371272     -1.560180      2.212840
  C      -3.574385     -2.583969      1.397234
  C      -4.566806     -3.224404      0.370122
  C      -4.422993     -2.681599     -1.057913
  C      -4.262266     -1.161432     -1.065263
  C      -3.014613     -0.722105     -0.261418
  C      -2.454827     -1.845072      0.629208
  C     -10.268385     -0.496094      9.457967
  C     -10.194660     -1.831665      8.718328
  C      -8.809717     -2.065086      8.151295
  O      -8.821248     -3.347423      7.459802
  C      -7.668305     -3.690009      6.844475
  O      -6.645106     -2.999230      6.851105
  N      -7.790533     -4.900182      6.233134
  C      -6.705329     -5.495904      5.489018
  C      -6.777978     -5.345956      3.936838
  C      -7.814937     -6.360170      3.397847
  C      -8.333118     -6.003843      2.003290
  C      -9.164463     -4.704798      2.049652
  C      -8.725577     -3.802800      3.216580
  C      -7.225212     -3.923860      3.488306
  C      -0.168220      3.773312      6.875952
  C      -0.833230      2.445231      7.235519
  C      -0.433432      1.344171      6.274359
  O      -1.071195      0.117601      6.722070
  C      -1.041351     -0.913188      5.844772
  O      -0.562588     -0.874944      4.713920
  N      -1.641301     -2.019112      6.374120
  C      -1.461668     -3.292500      5.709123
  C      -2.080346     -4.527393      6.434423
  C      -3.105949     -4.182634      7.551763
  C      -2.457426     -3.924315      8.917960
  C      -1.766256     -5.186837      9.470842
  C      -1.301349     -6.119697      8.337344
  C      -0.911700     -5.323244      7.088668
  H      -0.480236      3.577434      3.652392
  H      -0.539084      3.682178      1.881349
  H      -0.751743      2.113028      2.687972
  H      -2.976029      3.094708      1.885911
  H      -2.698462      4.506899      2.904260
  H      -4.247618      2.969884      4.015901
  H      -2.716060      3.028627      4.946307
  H      -2.672307     -0.983878      3.427983
  H      -4.921684     -0.912848      1.520692
  H      -5.130196     -2.087297      2.809293
  H      -4.431492     -4.315172      0.363394
  H      -5.594428     -3.050404      0.729263
  H      -5.300343     -2.981656     -1.651011
  H      -3.549045     -3.145748     -1.544798
  H      -4.197460     -0.792166     -2.099219
  H      -5.170218     -0.703673     -0.638666
  H      -3.252021      0.162119      0.346616
  H      -2.212017     -0.417501     -0.949374
  H      -1.921297     -2.556752     -0.012601
  H      -1.715108     -1.436903      1.332603
  H     -10.033944      0.345059      8.788147
  H      -9.558944     -0.463626     10.298576
  H     -11.275359     -0.329576      9.863316
  H     -10.928359     -1.852132      7.897094
  H     -10.450778     -2.658717      9.399322
  H      -8.046291     -2.099094      8.943241
  H      -8.525189     -1.280982      7.434151
  H      -8.678521     -5.381668      6.327304
  H      -6.647819     -6.569431      5.730379
  H      -5.780206     -5.034386      5.856242
  H      -7.422754     -7.384569      3.448839
  H      -8.668593     -6.345064      4.095759
  H      -8.930035     -6.832436      1.596213
  H      -7.482018     -5.873730      1.315664
  H      -9.056756     -4.164768      1.097119
  H     -10.233137     -4.945645      2.151738
  H      -9.287464     -4.053834      4.128178
  H      -8.965965     -2.752537      2.996318
  H      -6.908793     -3.174837      4.222698
  H      -6.683776     -3.693530      2.558607
  H      -0.458454      4.560945      7.583921
  H      -0.457025      4.106823      5.867497
  H       0.929092      3.690044      6.897927
  H      -0.554544      2.147166      8.258535
  H      -1.929862      2.551731      7.223769
  H       0.656790      1.187314      6.274949
  H      -0.748716      1.554639      5.244519
  H      -4.076092     -2.038707      4.909640
  H      -0.386974     -3.478912      5.539434
  H      -1.878650     -3.196199      4.690915
  H      -3.737989     -3.339080      7.251267
  H      -3.780153     -5.048996      7.642216
  H      -1.713255     -3.114827      8.845028
  H      -3.219861     -3.562663      9.621460
  H      -2.454599     -5.733699     10.132356
  H      -0.907553     -4.892130     10.092032
  H      -2.106516     -6.831515      8.103679
  H      -0.447269     -6.728324      8.668556
  H      -0.428983     -5.955559      6.325944
  H      -0.147893     -4.584586      7.382637
  N      -4.528554     -2.960028      4.905451
  H      -5.282310     -2.977688      5.615593
  H      -1.929588     -1.980026      7.345298
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.742938253448
  N      -3.015707     -3.654230      2.299258
  C      -1.975207     -4.433640      1.614612
  C      -1.601232     -5.682613      2.388726
  N      -2.800592     -6.297995      2.989650
  C      -3.792389     -6.816570      2.032160
  C      -5.135319     -6.875286      2.734186
  N      -5.377694     -5.617113      3.462794
  Mo     -3.854479     -4.458811      3.918188
  N      -2.768550     -5.279629      5.359441
  C      -2.854989     -6.735319      5.410094
  C      -2.440566     -7.285636      4.040495
  H      -3.878324     -7.068291      5.659048
  H      -2.191267     -7.151328      6.176919
  H      -2.927143     -8.248710      3.832758
  H      -1.355209     -7.451808      4.009240
  H      -5.906917     -7.053805      1.972669
  H      -5.170217     -7.735387      3.428913
  H      -3.854784     -6.117763      1.188401
  H      -3.501840     -7.806669      1.639637
  H      -1.057673     -3.840239      1.474858
  H      -2.324396     -4.703921      0.600385
  H      -0.945952     -5.417392      3.229625
  H      -1.057454     -6.394149      1.741301
  C      -0.984005      3.187896      2.708972
  C      -2.491210      3.427177      2.785937
  C      -3.159762      2.751258      3.973340
  O      -2.989616      1.308240      3.928830
  C      -3.900228      0.641807      3.164622
  O      -4.891093      1.151025      2.654726
  N      -3.569021     -0.680849      3.063873
  C      -4.366620     -1.547246      2.212944
  C      -3.570483     -2.575365      1.401998
  C      -4.564217     -3.214640      0.374887
  C      -4.418502     -2.674495     -1.053906
  C      -4.251883     -1.155019     -1.064268
  C      -3.002464     -0.719112     -0.261523
  C      -2.447907     -1.842161      0.632239
  C     -10.318511     -0.564601      9.508094
  C     -10.236091     -1.888502      8.748565
  C      -8.848704     -2.105592      8.181037
  O      -8.852009     -3.376518      7.469216
  C      -7.693696     -3.706101      6.856796
  O      -6.671261     -3.014733      6.885386
  N      -7.808854     -4.907715      6.227020
  C      -6.717265     -5.496333      5.486111
  C      -6.783556     -5.345491      3.932892
  C      -7.814784     -6.362457      3.389044
  C      -8.322261     -6.008658      1.990147
  C      -9.157090     -4.711415      2.028629
  C      -8.731964     -3.809249      3.200480
  C      -7.233567     -3.924065      3.484375
  C      -0.092115      3.767450      6.866470
  C      -0.758212      2.440887      7.228084
  C      -0.389486      1.343834      6.249660
  O      -1.023075      0.119402      6.708054
  C      -1.024355     -0.910337      5.828421
  O      -0.580197     -0.872754      4.682402
  N      -1.608663     -2.013779      6.375999
  C      -1.465802     -3.286468      5.704089
  C      -2.091582     -4.511143      6.439080
  C      -3.114047     -4.152380      7.555546
  C      -2.467167     -3.906305      8.925253
  C      -1.791455     -5.177623      9.476335
  C      -1.329514     -6.110434      8.341366
  C      -0.929956     -5.314248      7.095887
  H      -0.472242      3.592341      3.595464
  H      -0.551371      3.673605      1.823732
  H      -0.750523      2.115235      2.653941
  H      -2.986600      3.082395      1.864105
  H      -2.701394      4.507001      2.862631
  H      -4.232821      2.980966      4.011357
  H      -2.689445      3.049056      4.921097
  H      -2.652733     -0.971622      3.407445
  H      -4.904622     -0.894670      1.515701
  H      -5.137689     -2.068665      2.798871
  H      -4.431324     -4.305749      0.369914
  H      -5.591509     -3.038203      0.734067
  H      -5.297291     -2.971709     -1.646129
  H      -3.546944     -3.143061     -1.540581
  H      -4.185500     -0.788285     -2.098901
  H      -5.157946     -0.693136     -0.638583
  H      -3.235929      0.167922      0.343883
  H      -2.198377     -0.419185     -0.949691
  H      -1.917005     -2.558227     -0.007172
  H      -1.705522     -1.435679      1.334234
  H     -10.087881      0.287597      8.851287
  H      -9.610709     -0.540536     10.350183
  H     -11.326930     -0.410126      9.914453
  H     -10.967869     -1.900614      7.925273
  H     -10.489286     -2.726968      9.416659
  H      -8.086884     -2.147603      8.974116
  H      -8.566879     -1.308889      7.476639
  H      -8.696959     -5.391439      6.309137
  H      -6.656450     -6.569927      5.726792
  H      -5.795645     -5.031097      5.858199
  H      -7.420601     -7.385800      3.444492
  H      -8.673470     -6.348806      4.080937
  H      -8.912855     -6.839204      1.577910
  H      -7.464981     -5.875439      1.310679
  H      -9.039990     -4.170551      1.077565
  H     -10.226428     -4.954004      2.119160
  H      -9.300047     -4.064483      4.107387
  H      -8.975486     -2.759666      2.980080
  H      -6.926494     -3.175683      4.223425
  H      -6.685039     -3.688904      2.559863
  H      -0.358849      4.549162      7.590227
  H      -0.402695      4.115496      5.869718
  H       1.004530      3.675513      6.860515
  H      -0.457947      2.131105      8.241577
  H      -1.854078      2.555123      7.243245
  H       0.699548      1.180274      6.221355
  H      -0.729609      1.562257      5.229538
  H      -4.128261     -2.009577      4.850119
  H      -0.398183     -3.494064      5.514327
  H      -1.900611     -3.178663      4.695015
  H      -3.733773     -3.299556      7.255265
  H      -3.800484     -5.009526      7.642956
  H      -1.713937     -3.104389      8.859842
  H      -3.229063     -3.539196      9.626791
  H      -2.488718     -5.720608     10.131826
  H      -0.933264     -4.894035     10.103563
  H      -2.139605     -6.815367      8.102658
  H      -0.481340     -6.726649      8.673605
  H      -0.448646     -5.949051      6.334459
  H      -0.162293     -4.580622      7.392766
  N      -4.546583     -2.946443      4.893811
  H      -5.282264     -2.965491      5.622527
  H      -1.885430     -1.971571      7.350134
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.743489002688
  N      -3.016753     -3.650419      2.300691
  C      -1.973798     -4.427599      1.617396
  C      -1.597428     -5.675208      2.392150
  N      -2.795237     -6.292514      2.993661
  C      -3.784890     -6.816950      2.036660
  C      -5.129272     -6.879552      2.736766
  N      -5.379420     -5.619549      3.459329
  Mo     -3.860030     -4.456572      3.916805
  N      -2.783925     -5.271327      5.366868
  C      -2.867874     -6.727450      5.413579
  C      -2.433168     -7.275022      4.049127
  H      -3.894722     -7.061719      5.644673
  H      -2.216817     -7.144180      6.190621
  H      -2.906706     -8.244150      3.838254
  H      -1.345657     -7.428336      4.028671
  H      -5.898870     -7.065600      1.974850
  H      -5.160543     -7.736694      3.435287
  H      -3.849160     -6.119506      1.191533
  H      -3.490542     -7.806527      1.645830
  H      -1.057488     -3.831755      1.479085
  H      -2.321244     -4.698534      0.602721
  H      -0.942221     -5.407759      3.232363
  H      -1.052067     -6.385663      1.744928
  C      -1.024949      3.194629      2.694258
  C      -2.532004      3.422228      2.797656
  C      -3.175225      2.741529      3.996134
  O      -2.999621      1.299171      3.945613
  C      -3.916300      0.632270      3.190018
  O      -4.912951      1.139283      2.689633
  N      -3.586030     -0.692177      3.086080
  C      -4.371172     -1.543156      2.206053
  C      -3.566411     -2.569849      1.402630
  C      -4.550248     -3.207499      0.364814
  C      -4.390652     -2.665988     -1.061939
  C      -4.225156     -1.146423     -1.069867
  C      -2.984711     -0.710118     -0.253597
  C      -2.437804     -1.833927      0.643969
  C     -10.323556     -0.596141      9.527738
  C     -10.241940     -1.916160      8.761198
  C      -8.854228     -2.131852      8.194258
  O      -8.858132     -3.398527      7.475932
  C      -7.696565     -3.728151      6.869514
  O      -6.674078     -3.037841      6.904759
  N      -7.814076     -4.920958      6.224371
  C      -6.721781     -5.507969      5.483721
  C      -6.785302     -5.351162      3.930727
  C      -7.815145     -6.365899      3.381725
  C      -8.319138     -6.005495      1.983378
  C      -9.154095     -4.708288      2.025982
  C      -8.733310     -3.812778      3.204514
  C      -7.235528     -3.927109      3.490567
  C      -0.023568      3.758020      6.837308
  C      -0.689526      2.433884      7.206602
  C      -0.351693      1.338505      6.214882
  O      -0.976205      0.115477      6.688759
  C      -1.008076     -0.914716      5.809265
  O      -0.599097     -0.879130      4.649236
  N      -1.567070     -2.017956      6.380034
  C      -1.466151     -3.289041      5.699654
  C      -2.103795     -4.501147      6.442524
  C      -3.130110     -4.122042      7.549164
  C      -2.492690     -3.879029      8.924033
  C      -1.836020     -5.155480      9.485272
  C      -1.370030     -6.095738      8.357597
  C      -0.952558     -5.307699      7.112945
  H      -0.500615      3.605833      3.569932
  H      -0.612188      3.680566      1.799386
  H      -0.783402      2.123422      2.638517
  H      -3.040446      3.073881      1.884837
  H      -2.749085      4.500193      2.878245
  H      -4.248048      2.966611      4.054099
  H      -2.688955      3.040130      4.935194
  H      -2.656220     -0.973834      3.399242
  H      -4.890814     -0.881667      1.502886
  H      -5.158385     -2.063472      2.770473
  H      -4.417257     -4.298761      0.360533
  H      -5.581053     -3.031862      0.714414
  H      -5.263445     -2.962887     -1.662975
  H      -3.514451     -3.133592     -1.540780
  H      -4.148026     -0.779713     -2.103302
  H      -5.135800     -0.685956     -0.653674
  H      -3.225743      0.175848      0.350721
  H      -2.173991     -0.406847     -0.932282
  H      -1.900322     -2.549807      0.009043
  H      -1.701073     -1.428080      1.353193
  H     -10.091744      0.259215      8.875696
  H      -9.616331     -0.577255     10.370384
  H     -11.331905     -0.443069      9.934500
  H     -10.972531     -1.923071      7.937098
  H     -10.496902     -2.757588      9.424360
  H      -8.093336     -2.178665      8.988002
  H      -8.570718     -1.331481      7.494207
  H      -8.704605     -5.402073      6.298406
  H      -6.663059     -6.582600      5.721190
  H      -5.800194     -5.044523      5.858972
  H      -7.420810     -7.389466      3.433724
  H      -8.674998     -6.355591      4.072303
  H      -8.907997     -6.834188      1.564928
  H      -7.459563     -5.867615      1.307691
  H      -9.032342     -4.162103      1.078345
  H     -10.224088     -4.950380      2.110442
  H      -9.302845     -4.075076      4.109085
  H      -8.978390     -2.762149      2.990404
  H      -6.930233     -3.183956      4.235900
  H      -6.684684     -3.684735      2.568873
  H      -0.266870      4.536220      7.573037
  H      -0.355671      4.116068      5.851541
  H       1.071582      3.658618      6.803659
  H      -0.367070      2.116827      8.211159
  H      -1.784270      2.554177      7.248387
  H       0.735888      1.171484      6.155353
  H      -0.720011      1.560522      5.205160
  H      -4.179221     -1.991542      4.791196
  H      -0.407675     -3.522328      5.488088
  H      -1.919328     -3.165647      4.701009
  H      -3.735531     -3.261806      7.239162
  H      -3.830029     -4.968663      7.635130
  H      -1.729934     -3.084968      8.865279
  H      -3.258335     -3.501660      9.617077
  H      -2.546153     -5.690051     10.133758
  H      -0.982429     -4.878998     10.122077
  H      -2.183673     -6.794898      8.113112
  H      -0.530006     -6.717724      8.699995
  H      -0.467926     -5.948930      6.359690
  H      -0.182983     -4.577966      7.413568
  N      -4.561918     -2.941882      4.881057
  H      -5.279681     -2.961066      5.627567
  H      -1.827009     -1.973192      7.358703
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.744004256784
  N      -3.016232     -3.642671      2.306263
  C      -1.968750     -4.417621      1.627114
  C      -1.593272     -5.664856      2.402628
  N      -2.791786     -6.283535      3.000647
  C      -3.776074     -6.812167      2.040135
  C      -5.123891     -6.879239      2.733698
  N      -5.383472     -5.618398      3.450955
  Mo     -3.868997     -4.451575      3.916422
  N      -2.806251     -5.261544      5.377926
  C      -2.888279     -6.718098      5.419931
  C      -2.431897     -7.262280      4.061038
  H      -3.918666     -7.053575      5.632264
  H      -2.250649     -7.136534      6.207026
  H      -2.893126     -8.236514      3.845633
  H      -1.342708     -7.403987      4.053419
  H      -5.889265     -7.070931      1.968763
  H      -5.154453     -7.734464      3.434587
  H      -3.838880     -6.115146      1.194317
  H      -3.476837     -7.800915      1.651037
  H      -1.052895     -3.819869      1.494243
  H      -2.311103     -4.688029      0.610551
  H      -0.940297     -5.396372      3.244150
  H      -1.045134     -6.374297      1.756657
  C      -1.075765      3.219251      2.678617
  C      -2.582615      3.432103      2.811983
  C      -3.196905      2.740705      4.019430
  O      -3.011178      1.299573      3.958748
  C      -3.932802      0.630221      3.212594
  O      -4.937715      1.131864      2.723856
  N      -3.597974     -0.694628      3.103660
  C      -4.372884     -1.535996      2.203070
  C      -3.559682     -2.560454      1.406357
  C      -4.533749     -3.196805      0.358541
  C      -4.359549     -2.655299     -1.066439
  C      -4.195821     -1.135408     -1.073011
  C      -2.965188     -0.697147     -0.242883
  C      -2.425463     -1.820842      0.658897
  C     -10.324955     -0.639740      9.569685
  C     -10.246006     -1.950576      8.787286
  C      -8.860915     -2.158065      8.210790
  O      -8.866918     -3.416224      7.478212
  C      -7.705644     -3.739711      6.866970
  O      -6.681559     -3.052880      6.913744
  N      -7.822671     -4.927129      6.212665
  C      -6.728088     -5.512083      5.474301
  C      -6.790557     -5.357445      3.920940
  C      -7.811852     -6.379688      3.371265
  C      -8.313123     -6.024281      1.970740
  C      -9.157030     -4.732675      2.009024
  C      -8.747755     -3.834128      3.189292
  C      -7.250045     -3.936495      3.479680
  C       0.068665      3.743716      6.790855
  C      -0.595974      2.423500      7.175897
  C      -0.294959      1.327167      6.173255
  O      -0.906765      0.106318      6.668670
  C      -0.969521     -0.926941      5.793592
  O      -0.605444     -0.893889      4.618310
  N      -1.509299     -2.026156      6.387973
  C      -1.461233     -3.296160      5.700433
  C      -2.121128     -4.490732      6.450517
  C      -3.149252     -4.082124      7.545177
  C      -2.521328     -3.844520      8.925078
  C      -1.894401     -5.129669      9.499414
  C      -1.429461     -6.081989      8.381352
  C      -0.986961     -5.306454      7.137281
  H      -0.538115      3.633265      3.544773
  H      -0.685370      3.710899      1.776874
  H      -0.824648      2.150637      2.615447
  H      -3.105026      3.083411      1.907314
  H      -2.808247      4.507577      2.902276
  H      -4.269986      2.957618      4.099415
  H      -2.694579      3.038362      4.950182
  H      -2.654434     -0.963481      3.387334
  H      -4.880665     -0.869480      1.495832
  H      -5.170530     -2.056897      2.751932
  H      -4.401865     -4.288296      0.356240
  H      -5.567979     -3.020475      0.697627
  H      -5.225802     -2.952749     -1.676521
  H      -3.478189     -3.122007     -1.536475
  H      -4.107761     -0.769357     -2.105739
  H      -5.111708     -0.676445     -0.666916
  H      -3.214963      0.187688      0.359718
  H      -2.147848     -0.390110     -0.911776
  H      -1.881090     -2.535690      0.028655
  H      -1.695377     -1.415136      1.375468
  H     -10.097853      0.223393      8.926568
  H      -9.613102     -0.630003     10.408412
  H     -11.331040     -0.492841      9.984143
  H     -10.981087     -1.948681      7.967004
  H     -10.496460     -2.800141      9.441903
  H      -8.095743     -2.212787      8.999861
  H      -8.582173     -1.349162      7.518689
  H      -8.713239     -5.408816      6.283245
  H      -6.665858     -6.586181      5.713850
  H      -5.808485     -5.044147      5.849151
  H      -7.410567     -7.400590      3.425852
  H      -8.673674     -6.374364      4.059396
  H      -8.894464     -6.857363      1.550488
  H      -7.451598     -5.880474      1.298792
  H      -9.033875     -4.185989      1.061766
  H     -10.225960     -4.981273      2.088091
  H      -9.317941     -4.101683      4.092064
  H      -9.001056     -2.785481      2.974782
  H      -6.951481     -3.191957      4.226251
  H      -6.698451     -3.689665      2.559449
  H      -0.146907      4.521039      7.536152
  H      -0.289079      4.108146      5.816586
  H       1.161521      3.636306      6.724722
  H      -0.246773      2.102598      8.170221
  H      -1.688281      2.550275      7.249330
  H       0.789672      1.157054      6.077252
  H      -0.696670      1.550135      5.176294
  H      -4.225816     -1.978888      4.747852
  H      -0.415032     -3.563462      5.467275
  H      -1.930811     -3.152122      4.712769
  H      -3.731773     -3.210710      7.222985
  H      -3.869665     -4.911506      7.630531
  H      -1.743471     -3.064680      8.872423
  H      -3.287667     -3.449882      9.607817
  H      -2.622210     -5.649555     10.140335
  H      -1.044814     -4.865496     10.146810
  H      -2.250800     -6.770017      8.130616
  H      -0.602751     -6.714727      8.736151
  H      -0.502359     -5.958241      6.393326
  H      -0.211130     -4.584874      7.441930
  N      -4.582104     -2.937063      4.870512
  H      -5.290183     -2.955293      5.626102
  H      -1.749596     -1.976438      7.371301
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.744533274969
  N      -3.013441     -3.639580      2.308092
  C      -1.961427     -4.412331      1.633031
  C      -1.587860     -5.660142      2.408364
  N      -2.787383     -6.277316      3.005497
  C      -3.767816     -6.808666      2.042098
  C      -5.119218     -6.878674      2.728942
  N      -5.385247     -5.618138      3.444048
  Mo     -3.873664     -4.449592      3.914179
  N      -2.824612     -5.256093      5.388519
  C      -2.903894     -6.712818      5.424660
  C      -2.429624     -7.253276      4.070297
  H      -3.937283     -7.049511      5.619987
  H      -2.278455     -7.134361      6.219919
  H      -2.880534     -8.231750      3.851522
  H      -1.339183     -7.384525      4.073065
  H      -5.881318     -7.071706      1.960910
  H      -5.151406     -7.733448      3.430235
  H      -3.827695     -6.111875      1.195651
  H      -3.465121     -7.796939      1.654639
  H      -1.045975     -3.812743      1.506668
  H      -2.298946     -4.681120      0.614481
  H      -0.934060     -5.392042      3.249142
  H      -1.040414     -6.369878      1.762158
  C      -1.160732      3.249573      2.683572
  C      -2.667222      3.444796      2.843032
  C      -3.256070      2.734163      4.051690
  O      -3.053843      1.294973      3.976614
  C      -3.969397      0.623911      3.226763
  O      -4.977368      1.118887      2.738322
  N      -3.624670     -0.700925      3.112481
  C      -4.380684     -1.537428      2.188996
  C      -3.550638     -2.556984      1.403944
  C      -4.507425     -3.195765      0.342483
  C      -4.310309     -2.657371     -1.080486
  C      -4.154500     -1.136265     -1.087583
  C      -2.941613     -0.688888     -0.235845
  C      -2.409559     -1.809471      0.673541
  C     -10.292786     -0.636479      9.584907
  C     -10.223028     -1.944588      8.797185
  C      -8.841248     -2.156364      8.214206
  O      -8.855578     -3.412433      7.479129
  C      -7.695916     -3.740517      6.865654
  O      -6.668439     -3.058732      6.913731
  N      -7.820011     -4.923592      6.205863
  C      -6.727551     -5.511608      5.467715
  C      -6.791948     -5.361364      3.913839
  C      -7.808991     -6.389091      3.367414
  C      -8.312019     -6.038775      1.966304
  C      -9.161045     -4.750501      2.002085
  C      -8.755673     -3.847865      3.180745
  C      -7.257143     -3.943163      3.469160
  C       0.134297      3.727088      6.759135
  C      -0.516077      2.405860      7.164724
  C      -0.267465      1.317558      6.139035
  O      -0.848153      0.091065      6.657432
  C      -0.943529     -0.941549      5.782925
  O      -0.638210     -0.902802      4.591407
  N      -1.443109     -2.044982      6.404001
  C      -1.454798     -3.309095      5.703680
  C      -2.133492     -4.487543      6.459560
  C      -3.159560     -4.049306      7.544766
  C      -2.539341     -3.827976      8.930403
  C      -1.947859     -5.127401      9.509178
  C      -1.484924     -6.085349      8.394832
  C      -1.015732     -5.314880      7.157142
  H      -0.612921      3.659095      3.545454
  H      -0.790502      3.755523      1.781151
  H      -0.899534      2.184397      2.603551
  H      -3.199498      3.102535      1.942096
  H      -2.902414      4.516562      2.951781
  H      -4.330371      2.937969      4.148457
  H      -2.744419      3.028282      4.978158
  H      -2.673763     -0.956362      3.384412
  H      -4.877072     -0.869005      1.475266
  H      -5.187903     -2.062847      2.719385
  H      -4.377137     -4.287552      0.346611
  H      -5.547359     -3.017772      0.663031
  H      -5.164356     -2.959999     -1.704985
  H      -3.418832     -3.120519     -1.534564
  H      -4.050218     -0.772918     -2.119586
  H      -5.080172     -0.682296     -0.698586
  H      -3.209290      0.193364      0.363310
  H      -2.115076     -0.372985     -0.889013
  H      -1.852321     -2.521711      0.051585
  H      -1.692471     -1.400702      1.401866
  H     -10.064825      0.228202      8.944327
  H      -9.577147     -0.633532     10.420357
  H     -11.296135     -0.487000     10.004925
  H     -10.961697     -1.936305      7.980249
  H     -10.474307     -2.795707      9.449464
  H      -8.072570     -2.215961      8.999506
  H      -8.562539     -1.346276      7.523306
  H      -8.711529     -5.403328      6.278827
  H      -6.664714     -6.585087      5.710389
  H      -5.807421     -5.041680      5.838512
  H      -7.403519     -7.408401      3.423622
  H      -8.670326     -6.385626      4.056070
  H      -8.890448     -6.874915      1.547991
  H      -7.451160     -5.893116      1.293903
  H      -9.039660     -4.205491      1.053525
  H     -10.229170     -5.002627      2.081277
  H      -9.323997     -4.116846      4.084274
  H      -9.014371     -2.800840      2.964431
  H      -6.957569     -3.196471      4.213017
  H      -6.708536     -3.697214      2.546629
  H      -0.041453      4.498164      7.521241
  H      -0.268035      4.101963      5.806630
  H       1.222109      3.616247      6.639259
  H      -0.120088      2.076945      8.138622
  H      -1.603425      2.533572      7.291202
  H       0.810970      1.152101      5.982474
  H      -0.724425      1.546809      5.167138
  H      -4.248932     -1.975327      4.721845
  H      -0.425510     -3.610884      5.437500
  H      -1.949845     -3.135385      4.733987
  H      -3.712655     -3.162628      7.213210
  H      -3.906250     -4.855522      7.627236
  H      -1.742918     -3.066339      8.889824
  H      -3.303768     -3.416656      9.605848
  H      -2.695473     -5.634118     10.137732
  H      -1.102863     -4.882513     10.170145
  H      -2.314544     -6.758914      8.131739
  H      -0.673261     -6.732389      8.758519
  H      -0.532048     -5.972850      6.418504
  H      -0.233300     -4.604195      7.470255
  N      -4.592808     -2.937537      4.862091
  H      -5.296485     -2.951303      5.621957
  H      -1.649163     -1.997183      7.395206
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.745065496569
  N      -3.012773     -3.638235      2.315264
  C      -1.955509     -4.407565      1.643675
  C      -1.581322     -5.655091      2.419870
  N      -2.780621     -6.274627      3.015137
  C      -3.755016     -6.810504      2.048242
  C      -5.109296     -6.885743      2.728010
  N      -5.384805     -5.624916      3.439152
  Mo     -3.879107     -4.451986      3.916414
  N      -2.841240     -5.251879      5.401644
  C      -2.915168     -6.709267      5.434030
  C      -2.424033     -7.246682      4.084179
  H      -3.950083     -7.048628      5.616434
  H      -2.298679     -7.132028      6.235434
  H      -2.862985     -8.229937      3.862549
  H      -1.332379     -7.366080      4.097157
  H      -5.866709     -7.083020      1.956618
  H      -5.141049     -7.739829      3.430250
  H      -3.813117     -6.114320      1.201395
  H      -3.446474     -7.797852      1.662821
  H      -1.041372     -3.805456      1.522494
  H      -2.287806     -4.676224      0.623527
  H      -0.929100     -5.385012      3.261158
  H      -1.031159     -6.363918      1.774880
  C      -1.270584      3.299804      2.718002
  C      -2.775705      3.457363      2.924987
  C      -3.313451      2.709480      4.134730
  O      -3.085062      1.275893      4.023665
  C      -4.002955      0.601728      3.281225
  O      -5.026609      1.085974      2.816247
  N      -3.638132     -0.716483      3.142765
  C      -4.386869     -1.544530      2.204639
  C      -3.547267     -2.551770      1.414564
  C      -4.496036     -3.185614      0.343270
  C      -4.291623     -2.637113     -1.074731
  C      -4.142573     -1.115053     -1.069627
  C      -2.937545     -0.667548     -0.206281
  C      -2.405170     -1.792448      0.696914
  C     -10.305062     -0.630334      9.551244
  C     -10.234190     -1.940627      8.767345
  C      -8.849805     -2.157946      8.192358
  O      -8.863189     -3.416788      7.461508
  C      -7.700418     -3.751143      6.856393
  O      -6.672057     -3.069733      6.905525
  N      -7.826312     -4.933062      6.194041
  C      -6.732191     -5.521932      5.458927
  C      -6.793597     -5.374152      3.904666
  C      -7.804215     -6.407458      3.356049
  C      -8.303014     -6.061740      1.952129
  C      -9.158133     -4.777524      1.982723
  C      -8.763010     -3.872389      3.162817
  C      -7.264985     -3.958913      3.456887
  C       0.268500      3.696312      6.673099
  C      -0.379802      2.383214      7.108651
  C      -0.193127      1.293252      6.071605
  O      -0.757808      0.071593      6.618115
  C      -0.894125     -0.963735      5.751702
  O      -0.634818     -0.930216      4.549801
  N      -1.370613     -2.062501      6.398078
  C      -1.439493     -3.325496      5.698161
  C      -2.141591     -4.480509      6.467090
  C      -3.163742     -4.002284      7.538996
  C      -2.550428     -3.785613      8.927915
  C      -1.994912     -5.093642      9.522386
  C      -1.537225     -6.068511      8.420845
  C      -1.043146     -5.316474      7.181286
  H      -0.706061      3.706502      3.570591
  H      -0.939369      3.830696      1.814849
  H      -0.988366      2.242591      2.610032
  H      -3.326510      3.122354      2.032363
  H      -3.031049      4.521115      3.064120
  H      -4.388434      2.889000      4.267541
  H      -2.779928      2.993277      5.052398
  H      -2.673337     -0.953574      3.385296
  H      -4.883409     -0.870634      1.496209
  H      -5.194990     -2.080376      2.724362
  H      -4.364352     -4.277005      0.341767
  H      -5.538321     -3.011019      0.657504
  H      -5.140517     -2.938720     -1.706979
  H      -3.395140     -3.093144     -1.526617
  H      -4.033577     -0.743516     -2.098536
  H      -5.073342     -0.668691     -0.682998
  H      -3.214433      0.208305      0.398258
  H      -2.108479     -0.341341     -0.851383
  H      -1.841865     -2.496374      0.071930
  H      -1.694103     -1.387122      1.432459
  H     -10.072110      0.232661      8.909542
  H      -9.593037     -0.627270     10.390191
  H     -11.310297     -0.477454      9.965972
  H     -10.968560     -1.932598      7.946816
  H     -10.490858     -2.789545      9.420361
  H      -8.085307     -2.216812      8.981815
  H      -8.565753     -1.350358      7.500782
  H      -8.718374     -5.411640      6.264980
  H      -6.667259     -6.594817      5.703122
  H      -5.813963     -5.049314      5.830117
  H      -7.394675     -7.424836      3.415136
  H      -8.668376     -6.406579      4.041075
  H      -8.876231     -6.900845      1.532649
  H      -7.440028     -5.913805      1.283166
  H      -9.034837     -4.232508      1.034608
  H     -10.225363     -5.034758      2.056771
  H      -9.333305     -4.144647      4.063553
  H      -9.027421     -2.827231      2.945129
  H      -6.970572     -3.210654      4.201112
  H      -6.714832     -3.711027      2.536204
  H       0.139275      4.469087      7.442690
  H      -0.173147      4.076820      5.740120
  H       1.348299      3.571222      6.502402
  H       0.056993      2.049271      8.063040
  H      -1.458273      2.524646      7.285586
  H       0.874553      1.119226      5.861460
  H      -0.696604      1.527176      5.124062
  H      -4.275677     -1.979277      4.698922
  H      -0.427185     -3.663206      5.409035
  H      -1.950921     -3.128860      4.741802
  H      -3.683141     -3.101649      7.192674
  H      -3.937305     -4.782156      7.623982
  H      -1.735958     -3.043876      8.891667
  H      -3.310472     -3.350977      9.592884
  H      -2.761102     -5.580034     10.144362
  H      -1.153790     -4.861928     10.192722
  H      -2.375639     -6.729461      8.154273
  H      -0.741114     -6.726747      8.798379
  H      -0.563307     -5.988698      6.452723
  H      -0.252181     -4.615076      7.494764
  N      -4.605082     -2.943428      4.858671
  H      -5.296780     -2.958052      5.629214
  H      -1.552183     -2.005643      7.393188
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.745592244262
  N      -3.014530     -3.636721      2.321571
  C      -1.951995     -4.402800      1.654434
  C      -1.578079     -5.650308      2.431503
  N      -2.777731     -6.271605      3.024339
  C      -3.746614     -6.811410      2.053877
  C      -5.103598     -6.891066      2.727239
  N      -5.386862     -5.630496      3.436250
  Mo     -3.886653     -4.453069      3.918639
  N      -2.857506     -5.247053      5.413106
  C      -2.927596     -6.705164      5.442481
  C      -2.423248     -7.240623      4.096558
  H      -3.963557     -7.045819      5.615894
  H      -2.317895     -7.129481      6.247934
  H      -2.853155     -8.227304      3.872468
  H      -1.330781     -7.351446      4.118171
  H      -5.856492     -7.091117      1.952239
  H      -5.135582     -7.745273      3.429337
  H      -3.802986     -6.115871      1.206458
  H      -3.432941     -7.798011      1.670430
  H      -1.038773     -3.798113      1.538803
  H      -2.278182     -4.671070      0.632095
  H      -0.927616     -5.379055      3.273913
  H      -1.025657     -6.358522      1.787801
  C      -1.359215      3.337132      2.737493
  C      -2.860563      3.469763      2.984241
  C      -3.357290      2.693440      4.193493
  O      -3.110422      1.265324      4.053219
  C      -4.026902      0.591078      3.310293
  O      -5.059265      1.069524      2.859367
  N      -3.651168     -0.723014      3.158003
  C      -4.390388     -1.543467      2.205854
  C      -3.542236     -2.547594      1.420857
  C      -4.480994     -3.177487      0.338361
  C      -4.259664     -2.627050     -1.076240
  C      -4.111529     -1.104795     -1.065741
  C      -2.917715     -0.658126     -0.186543
  C      -2.393316     -1.785756      0.717526
  C     -10.318290     -0.644466      9.549209
  C     -10.247033     -1.950927      8.758941
  C      -8.861467     -2.167221      8.186415
  O      -8.874832     -3.422720      7.449996
  C      -7.711298     -3.756710      6.846421
  O      -6.680717     -3.079565      6.904041
  N      -7.837553     -4.938113      6.182700
  C      -6.740965     -5.529599      5.452733
  C      -6.797586     -5.383559      3.898087
  C      -7.805133     -6.418849      3.346457
  C      -8.300864     -6.073746      1.941112
  C      -9.157915     -4.790710      1.969635
  C      -8.767849     -3.885383      3.151362
  C      -7.270404     -3.969276      3.448842
  C       0.366866      3.669355      6.609577
  C      -0.265391      2.357232      7.071069
  C      -0.144226      1.274493      6.016800
  O      -0.681649      0.051415      6.586600
  C      -0.856863     -0.982289      5.724934
  O      -0.652336     -0.944274      4.512681
  N      -1.301849     -2.082606      6.389967
  C      -1.428924     -3.339603      5.687479
  C      -2.148816     -4.472484      6.471095
  C      -3.166519     -3.959215      7.530808
  C      -2.559415     -3.744937      8.922952
  C      -2.032403     -5.058185      9.532006
  C      -1.577125     -6.047756      8.442569
  C      -1.065087     -5.312357      7.200283
  H      -0.778953      3.739372      3.581441
  H      -1.058574      3.886193      1.834523
  H      -1.065926      2.285618      2.606258
  H      -3.428580      3.142314      2.099775
  H      -3.127193      4.527133      3.148593
  H      -4.431395      2.853647      4.355170
  H      -2.805687      2.968609      5.103315
  H      -2.681643     -0.950818      3.389680
  H      -4.878321     -0.865281      1.495203
  H      -5.205589     -2.081328      2.712290
  H      -4.353458     -4.269375      0.337150
  H      -5.526081     -2.999098      0.640874
  H      -5.100955     -2.927457     -1.719031
  H      -3.357731     -3.081817     -1.518551
  H      -3.990344     -0.730566     -2.092289
  H      -5.047267     -0.660275     -0.689238
  H      -3.203769      0.214288      0.418768
  H      -2.082101     -0.326966     -0.820560
  H      -1.824003     -2.487486      0.095394
  H      -1.689449     -1.383549      1.461509
  H     -10.082879      0.221478      8.912538
  H      -9.608154     -0.646578     10.389688
  H     -11.324328     -0.492362      9.962180
  H     -10.979318     -1.937958      7.936487
  H     -10.506462     -2.802843      9.407022
  H      -8.098952     -2.230188      8.977466
  H      -8.574935     -1.356920      7.499072
  H      -8.730516     -5.415372      6.250786
  H      -6.676614     -6.602187      5.698176
  H      -5.824247     -5.056198      5.826335
  H      -7.394113     -7.435435      3.406267
  H      -8.671307     -6.419585      4.028979
  H      -8.871957     -6.913532      1.520067
  H      -7.436273     -5.924996      1.274343
  H      -9.032750     -4.244886      1.022227
  H     -10.224928     -5.049816      2.040342
  H      -9.339895     -4.159538      4.050363
  H      -9.034158     -2.840711      2.933606
  H      -6.978084     -3.220354      4.193789
  H      -6.718605     -3.721244      2.529223
  H       0.287214      4.437066      7.390873
  H      -0.124208      4.059738      5.706103
  H       1.434281      3.537774      6.377208
  H       0.221729      2.012959      7.996972
  H      -1.331179      2.505565      7.309106
  H       0.908649      1.098200      5.743391
  H      -0.701235      1.518432      5.102137
  H      -4.291874     -1.983561      4.691432
  H      -0.435761     -3.710327      5.372697
  H      -1.958626     -3.119400      4.746532
  H      -3.656135     -3.047030      7.171796
  H      -3.962463     -4.715910      7.617163
  H      -1.731115     -3.018261      8.889986
  H      -3.316208     -3.291424      9.578989
  H      -2.813552     -5.528158     10.148029
  H      -1.195689     -4.834980     10.210729
  H      -2.421307     -6.700836      8.174761
  H      -0.792410     -6.712408      8.832461
  H      -0.586569     -5.995891      6.481467
  H      -0.269011     -4.616371      7.513188
  N      -4.618179     -2.948075      4.858064
  H      -5.305030     -2.963777      5.632922
  H      -1.450865     -2.023584      7.390209
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.746160572456
  N      -3.016413     -3.637105      2.332246
  C      -1.951409     -4.401550      1.667355
  C      -1.577301     -5.649587      2.444317
  N      -2.776728     -6.272715      3.035577
  C      -3.742027     -6.814914      2.062248
  C      -5.100797     -6.897116      2.731269
  N      -5.388100     -5.636808      3.439406
  Mo     -3.892478     -4.456238      3.926224
  N      -2.868848     -5.247045      5.425611
  C      -2.935057     -6.705753      5.452473
  C      -2.423251     -7.239838      4.108796
  H      -3.971072     -7.046857      5.623083
  H      -2.327832     -7.131134      6.259316
  H      -2.846628     -8.228827      3.882765
  H      -1.330206     -7.344893      4.136002
  H      -5.850467     -7.098175      1.953295
  H      -5.133633     -7.751980      3.432557
  H      -3.797327     -6.119693      1.214533
  H      -3.424947     -7.800971      1.679914
  H      -1.038434     -3.795652      1.555006
  H      -2.273448     -4.669126      0.643269
  H      -0.927860     -5.378128      3.287792
  H      -1.023650     -6.357170      1.801050
  C      -1.437968      3.374770      2.759228
  C      -2.933453      3.482216      3.049470
  C      -3.384891      2.678280      4.258684
  O      -3.119694      1.256762      4.089805
  C      -4.037899      0.581017      3.349826
  O      -5.080457      1.054557      2.917817
  N      -3.650434     -0.726151      3.176805
  C      -4.387425     -1.539846      2.218048
  C      -3.537293     -2.543869      1.433797
  C      -4.472153     -3.167873      0.343974
  C      -4.240301     -2.614205     -1.067662
  C      -4.089960     -1.092248     -1.050391
  C      -2.901288     -0.650686     -0.161983
  C      -2.382934     -1.783409      0.739196
  C     -10.351190     -0.645982      9.521032
  C     -10.274074     -1.952349      8.731055
  C      -8.883161     -2.171021      8.172777
  O      -8.891995     -3.426096      7.435525
  C      -7.725024     -3.762189      6.841489
  O      -6.692921     -3.088631      6.908042
  N      -7.850475     -4.943892      6.176816
  C      -6.751367     -5.538425      5.452040
  C      -6.800491     -5.390653      3.896994
  C      -7.806279     -6.424471      3.338575
  C      -8.295535     -6.076306      1.931598
  C      -9.151130     -4.792032      1.958020
  C      -8.765523     -3.888774      3.142914
  C      -7.269753     -3.975374      3.447206
  C       0.430880      3.648091      6.533385
  C      -0.173718      2.332550      7.021531
  C      -0.106875      1.255367      5.956631
  O      -0.613113      0.029830      6.548261
  C      -0.821376     -1.002542      5.693095
  O      -0.668793     -0.958596      4.472834
  N      -1.234644     -2.105922      6.371983
  C      -1.419062     -3.355606      5.670102
  C      -2.148529     -4.468091      6.472237
  C      -3.159714     -3.928749      7.525402
  C      -2.556816     -3.719812      8.920485
  C      -2.047358     -5.037391      9.536218
  C      -1.591915     -6.034396      8.453214
  C      -1.072415     -5.308147      7.209275
  H      -0.840366      3.773267      3.592474
  H      -1.170255      3.941309      1.856645
  H      -1.135233      2.329249      2.604204
  H      -3.521282      3.160009      2.176348
  H      -3.210077      4.532896      3.237733
  H      -4.456940      2.816919      4.451220
  H      -2.813467      2.947044      5.158515
  H      -2.678396     -0.949530      3.400928
  H      -4.869865     -0.858094      1.506619
  H      -5.207109     -2.077310      2.717452
  H      -4.349795     -4.260470      0.340795
  H      -5.517998     -2.984397      0.640781
  H      -5.077808     -2.911106     -1.716860
  H      -3.336180     -3.069032     -1.505419
  H      -3.961529     -0.713376     -2.074278
  H      -5.027337     -0.647890     -0.678163
  H      -3.190043      0.218479      0.446505
  H      -2.062024     -0.317297     -0.789976
  H      -1.812986     -2.483900      0.116030
  H      -1.680785     -1.386801      1.487624
  H     -10.107598      0.219701      8.887171
  H      -9.649898     -0.649434     10.368850
  H     -11.361354     -0.491990      9.922936
  H     -10.997317     -1.937734      7.900595
  H     -10.542294     -2.803804      9.376038
  H      -8.129103     -2.235354      8.971792
  H      -8.587984     -1.361544      7.488057
  H      -8.745331     -5.418442      6.238712
  H      -6.691174     -6.611462      5.696175
  H      -5.835386     -5.068338      5.831895
  H      -7.395748     -7.441205      3.397955
  H      -8.675723     -6.426312      4.017045
  H      -8.865782     -6.914811      1.506886
  H      -7.427664     -5.928231      1.268686
  H      -9.021159     -4.244482      1.012251
  H     -10.218645     -5.050544      2.023407
  H      -9.342271     -4.163602      4.038764
  H      -9.029553     -2.843431      2.925516
  H      -6.979912     -3.226852      4.194077
  H      -6.713206     -3.728038      2.530248
  H       0.392170      4.412600      7.320891
  H      -0.109938      4.040428      5.660033
  H       1.484285      3.519045      6.243247
  H       0.361959      1.983186      7.918317
  H      -1.225163      2.481214      7.316607
  H       0.929952      1.081695      5.626442
  H      -0.711548      1.504511      5.074278
  H      -4.299085     -1.990050      4.702244
  H      -0.446882     -3.755953      5.327473
  H      -1.969291     -3.115581      4.745886
  H      -3.625353     -3.005947      7.160999
  H      -3.971561     -4.668063      7.610481
  H      -1.721036     -3.001218      8.892209
  H      -3.311620     -3.256697      9.572216
  H      -2.838218     -5.498931     10.146159
  H      -1.214706     -4.819582     10.221654
  H      -2.438344     -6.684656      8.185211
  H      -0.812476     -6.701311      8.849770
  H      -0.593861     -5.997439      6.496041
  H      -0.274546     -4.613452      7.520749
  N      -4.625820     -2.954588      4.866794
  H      -5.308021     -2.976343      5.645598
  H      -1.347265     -2.046168      7.376949
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.746725849122
  N      -3.019345     -3.639368      2.338240
  C      -1.953008     -4.403441      1.675511
  C      -1.577328     -5.650397      2.453661
  N      -2.775420     -6.274971      3.045626
  C      -3.738620     -6.821591      2.071867
  C      -5.098673     -6.904953      2.738615
  N      -5.388990     -5.643698      3.443530
  Mo     -3.897649     -4.458626      3.930998
  N      -2.876840     -5.243525      5.434834
  C      -2.938022     -6.702546      5.462285
  C      -2.420575     -7.237869      4.121360
  H      -3.973662     -7.044225      5.631797
  H      -2.332038     -7.125949      6.271602
  H      -2.837813     -8.229697      3.896220
  H      -1.327046     -7.337676      4.152791
  H      -5.846089     -7.108695      1.958968
  H      -5.131718     -7.758780      3.441134
  H      -3.794394     -6.128222      1.222518
  H      -3.418684     -7.807656      1.691977
  H      -1.040342     -3.796651      1.564322
  H      -2.272094     -4.671968      0.650572
  H      -0.928249     -5.377370      3.297081
  H      -1.022819     -6.357964      1.811193
  C      -1.526304      3.403564      2.775573
  C      -3.012906      3.486551      3.116284
  C      -3.413767      2.656121      4.325925
  O      -3.130907      1.242161      4.127672
  C      -4.051559      0.565033      3.390091
  O      -5.105977      1.033008      2.980888
  N      -3.652164     -0.733693      3.192463
  C      -4.386988     -1.539721      2.225936
  C      -3.535411     -2.543372      1.441668
  C      -4.467906     -3.163743      0.346746
  C      -4.228845     -2.608458     -1.063063
  C      -4.078023     -1.086681     -1.042207
  C      -2.893491     -0.647320     -0.147222
  C      -2.378321     -1.782953      0.752381
  C     -10.387726     -0.640440      9.481510
  C     -10.304379     -1.948208      8.694460
  C      -8.906577     -2.172796      8.156165
  O      -8.910353     -3.428212      7.419464
  C      -7.738487     -3.768584      6.839125
  O      -6.704346     -3.100154      6.917476
  N      -7.862679     -4.949360      6.171790
  C      -6.761438     -5.547302      5.452670
  C      -6.802728     -5.397397      3.897404
  C      -7.806313     -6.429796      3.332984
  C      -8.288954     -6.078978      1.924445
  C      -9.143438     -4.793728      1.948129
  C      -8.762383     -3.891998      3.135733
  C      -7.268374     -3.981072      3.446982
  C       0.507992      3.625064      6.498270
  C      -0.067068      2.300340      6.997224
  C      -0.062712      1.240908      5.912257
  O      -0.538276      0.008095      6.513733
  C      -0.782597     -1.017297      5.660650
  O      -0.681101     -0.962727      4.434266
  N      -1.164381     -2.126140      6.347282
  C      -1.407181     -3.365875      5.647230
  C      -2.145333     -4.457653      6.467789
  C      -3.149986     -3.892948      7.514548
  C      -2.551547     -3.685565      8.911740
  C      -2.056859     -5.004885      9.536201
  C      -1.601887     -6.011148      8.460969
  C      -1.076221     -5.296838      7.213514
  H      -0.907423      3.797975      3.594678
  H      -1.295447      3.986509      1.873264
  H      -1.216010      2.364426      2.595268
  H      -3.624648      3.168945      2.258262
  H      -3.297177      4.530287      3.329355
  H      -4.481794      2.773032      4.552731
  H      -2.819637      2.920414      5.212569
  H      -2.677671     -0.953977      3.410224
  H      -4.864396     -0.855174      1.513375
  H      -5.210759     -2.076697      2.718747
  H      -4.348925     -4.256858      0.342593
  H      -5.514129     -2.976696      0.640283
  H      -5.063358     -2.903935     -1.716659
  H      -3.322938     -3.063119     -1.497098
  H      -3.944208     -0.705013     -2.064317
  H      -5.017061     -0.642879     -0.673779
  H      -3.184890      0.219238      0.463392
  H      -2.052043     -0.311510     -0.770927
  H      -1.807483     -2.482261      0.128576
  H      -1.676895     -1.389575      1.503334
  H     -10.131612      0.223171      8.849883
  H      -9.698985     -0.644886     10.339402
  H     -11.403099     -0.481855      9.868063
  H     -11.015215     -1.931890      7.853235
  H     -10.585606     -2.797528      9.336709
  H      -8.164308     -2.239058      8.965969
  H      -8.598462     -1.365806      7.474218
  H      -8.760339     -5.419753      6.224960
  H      -6.707399     -6.620929      5.695704
  H      -5.845516     -5.081964      5.839508
  H      -7.395615     -7.446542      3.392387
  H      -8.678780     -6.433006      4.007680
  H      -8.857704     -6.916658      1.496142
  H      -7.417739     -5.930848      1.265737
  H      -9.008327     -4.244924      1.003758
  H     -10.211451     -5.051575      2.008023
  H      -9.343844     -4.167086      4.028747
  H      -9.023991     -2.846029      2.918322
  H      -6.981763     -3.232788      4.195437
  H      -6.706910     -3.734369      2.532653
  H       0.516179      4.375554      7.300060
  H      -0.085471      4.031593      5.666948
  H       1.541996      3.502138      6.143257
  H       0.519072      1.933882      7.854875
  H      -1.098955      2.446230      7.355564
  H       0.952892      1.070847      5.520313
  H      -0.715790      1.506039      5.069936
  H      -4.306721     -1.992798      4.707048
  H      -0.458535     -3.796704      5.276655
  H      -1.976934     -3.106106      4.740641
  H      -3.595709     -2.961838      7.145331
  H      -3.974069     -4.618205      7.598880
  H      -1.711211     -2.971994      8.885647
  H      -3.305650     -3.214108      9.558408
  H      -2.856263     -5.457715     10.141519
  H      -1.228072     -4.790051     10.227221
  H      -2.450723     -6.659406      8.194943
  H      -0.826922     -6.679039      8.864527
  H      -0.598473     -5.993478      6.506977
  H      -0.276146     -4.602826      7.521540
  N      -4.632652     -2.957679      4.871272
  H      -5.309859     -2.984951      5.654032
  H      -1.240484     -2.068959      7.356084
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.747254891996
  N      -3.022617     -3.641703      2.348080
  C      -1.954855     -4.405247      1.687499
  C      -1.578471     -5.651603      2.465927
  N      -2.775738     -6.277829      3.057700
  C      -3.735950     -6.828301      2.082806
  C      -5.097926     -6.913209      2.745913
  N      -5.391938     -5.651350      3.447333
  Mo     -3.905247     -4.462262      3.937959
  N      -2.888427     -5.242252      5.446917
  C      -2.942889     -6.701320      5.474765
  C      -2.419894     -7.237022      4.136143
  H      -3.978010     -7.045307      5.641982
  H      -2.338239     -7.121877      6.286883
  H      -2.831534     -8.231466      3.911797
  H      -1.326040     -7.331941      4.171559
  H      -5.842698     -7.119249      1.964241
  H      -5.131868     -7.765925      3.449765
  H      -3.791142     -6.136300      1.232144
  H      -3.412876     -7.814174      1.705291
  H      -1.042346     -3.797776      1.578238
  H      -2.271357     -4.673910      0.661712
  H      -0.929834     -5.377569      3.309211
  H      -1.022815     -6.358610      1.823830
  C      -1.609098      3.438478      2.816319
  C      -3.088885      3.495505      3.191822
  C      -3.451437      2.638521      4.395238
  O      -3.148858      1.232812      4.169731
  C      -4.067838      0.553029      3.431082
  O      -5.132821      1.012566      3.039195
  N      -3.651913     -0.735328      3.207921
  C      -4.384436     -1.537151      2.236237
  C      -3.531109     -2.540719      1.453430
  C      -4.459445     -3.154810      0.351327
  C      -4.210470     -2.595427     -1.055235
  C      -4.056623     -1.073932     -1.028368
  C      -2.875870     -0.640345     -0.125072
  C      -2.368534     -1.781063      0.772377
  C     -10.420622     -0.628172      9.434579
  C     -10.333486     -1.939425      8.653930
  C      -8.930079     -2.172384      8.133922
  O      -8.930651     -3.430209      7.401323
  C      -7.754621     -3.775962      6.832771
  O      -6.719063     -3.110559      6.918422
  N      -7.876504     -4.957076      6.165851
  C      -6.773099     -5.556333      5.451641
  C      -6.807321     -5.405135      3.896257
  C      -7.807983     -6.437566      3.327449
  C      -8.284473     -6.086611      1.917027
  C      -9.139467     -4.801677      1.936933
  C      -8.763858     -3.899803      3.126229
  C      -7.271240     -3.988753      3.443970
  C       0.579499      3.602079      6.430775
  C       0.041181      2.270709      6.952909
  C      -0.030654      1.224482      5.857590
  O      -0.469089     -0.014190      6.475290
  C      -0.756206     -1.033631      5.629237
  O      -0.715091     -0.970039      4.399089
  N      -1.103355     -2.147470      6.325552
  C      -1.403592     -3.376187      5.629358
  C      -2.143959     -4.450869      6.467114
  C      -3.136675     -3.863280      7.513321
  C      -2.534359     -3.659524      8.908832
  C      -2.053041     -4.981476      9.537829
  C      -1.605526     -5.995465      8.466475
  C      -1.077785     -5.290604      7.214871
  H      -0.976801      3.827244      3.628091
  H      -1.406461      4.039777      1.919381
  H      -1.289907      2.406767      2.610493
  H      -3.715385      3.183897      2.342427
  H      -3.382294      4.531420      3.429266
  H      -4.516627      2.734233      4.645088
  H      -2.844252      2.898417      5.274159
  H      -2.674610     -0.949768      3.420983
  H      -4.858055     -0.851532      1.522078
  H      -5.211237     -2.073813      2.724329
  H      -4.343985     -4.248385      0.344799
  H      -5.506592     -2.964696      0.639735
  H      -5.041466     -2.887199     -1.714921
  H      -3.302853     -3.050454     -1.485114
  H      -3.916095     -0.688565     -2.048242
  H      -4.996999     -0.629590     -0.663774
  H      -3.167940      0.224366      0.488117
  H      -2.030328     -0.304027     -0.742863
  H      -1.797262     -2.479545      0.148032
  H      -1.668643     -1.393163      1.527733
  H     -10.152361      0.231439      8.802598
  H      -9.743127     -0.631917     10.301248
  H     -11.440091     -0.463262      9.807442
  H     -11.033596     -1.923151      7.803588
  H     -10.626816     -2.784942      9.295990
  H      -8.198219     -2.239385      8.953060
  H      -8.609720     -1.369488      7.452912
  H      -8.776013     -5.424709      6.212166
  H      -6.722878     -6.630306      5.694233
  H      -5.857872     -5.093693      5.843886
  H      -7.396555     -7.454011      3.388172
  H      -8.683218     -6.441822      3.998584
  H      -8.851070     -6.924571      1.486378
  H      -7.410359     -5.938320      1.262158
  H      -9.000360     -4.252729      0.993200
  H     -10.207602     -5.060074      1.992062
  H      -9.349431     -4.174790      4.016697
  H      -9.024417     -2.853802      2.907654
  H      -6.987886     -3.240123      4.192984
  H      -6.706074     -3.742412      2.531690
  H       0.643654      4.342900      7.239015
  H      -0.072683      4.017053      5.648837
  H       1.585729      3.485088      6.001754
  H       0.685186      1.893364      7.762987
  H      -0.963008      2.412693      7.383769
  H       0.955282      1.057279      5.395270
  H      -0.738653      1.501336      5.064765
  H      -4.320665     -1.996784      4.714097
  H      -0.481092     -3.833509      5.225306
  H      -1.996778     -3.094980      4.744831
  H      -3.564881     -2.924541      7.142831
  H      -3.972675     -4.574177      7.600881
  H      -1.689050     -2.951970      8.880132
  H      -3.283576     -3.179507      9.554893
  H      -2.858275     -5.425043     10.142328
  H      -1.224117     -4.772037     10.230321
  H      -2.458866     -6.639576      8.204361
  H      -0.834139     -6.666158      8.872128
  H      -0.604875     -5.993392      6.511232
  H      -0.273371     -4.599027      7.517749
  N      -4.643030     -2.962899      4.877839
  H      -5.315149     -2.996614      5.664692
  H      -1.137721     -2.094422      7.337167
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.747746007130
  N      -3.024293     -3.644151      2.353833
  C      -1.955700     -4.408054      1.695295
  C      -1.578115     -5.652862      2.474687
  N      -2.773934     -6.280045      3.068355
  C      -3.731185     -6.836528      2.094128
  C      -5.095264     -6.922065      2.753703
  N      -5.393687     -5.658666      3.449211
  Mo     -3.911584     -4.464125      3.940290
  N      -2.897269     -5.235682      5.456393
  C      -2.943476     -6.694542      5.487468
  C      -2.415583     -7.233225      4.151811
  H      -3.978123     -7.041876      5.650810
  H      -2.341354     -7.109020      6.304690
  H      -2.823098     -8.230373      3.931249
  H      -1.321552     -7.324550      4.189627
  H      -5.837439     -7.132014      1.970604
  H      -5.129974     -7.771985      3.460925
  H      -3.786172     -6.147436      1.240945
  H      -3.404825     -7.822761      1.720810
  H      -1.043391     -3.800302      1.587202
  H      -2.270671     -4.677408      0.669357
  H      -0.928914     -5.376997      3.316354
  H      -1.021888     -6.359822      1.832948
  C      -1.712775      3.470965      2.864262
  C      -3.183528      3.498615      3.277828
  C      -3.504997      2.614847      4.473793
  O      -3.180210      1.218848      4.221421
  C      -4.094214      0.535802      3.477813
  O      -5.170678      0.983445      3.102612
  N      -3.656430     -0.738792      3.224226
  C      -4.383068     -1.536739      2.244462
  C      -3.525948     -2.537321      1.462203
  C      -4.449531     -3.144123      0.351926
  C      -4.191300     -2.577872     -1.050156
  C      -4.035427     -1.056516     -1.015901
  C      -2.859045     -0.628438     -0.103147
  C      -2.358855     -1.774627      0.790846
  C     -10.453732     -0.625857      9.393674
  C     -10.363488     -1.940057      8.618489
  C      -8.955538     -2.180483      8.114211
  O      -8.953268     -3.440245      7.384822
  C      -7.773012     -3.788460      6.825167
  O      -6.737679     -3.123060      6.916597
  N      -7.889317     -4.969528      6.158414
  C      -6.782829     -5.565894      5.448047
  C      -6.810899     -5.413282      3.892776
  C      -7.807475     -6.447292      3.320823
  C      -8.278127     -6.098083      1.908355
  C      -9.135790     -4.815110      1.923840
  C      -8.766923     -3.911920      3.114184
  C      -7.275341     -3.997683      3.438444
  C       0.697572      3.571534      6.354755
  C       0.180224      2.239949      6.897337
  C       0.024623      1.206438      5.798973
  O      -0.389118     -0.033667      6.432144
  C      -0.720702     -1.047705      5.597250
  O      -0.732188     -0.980919      4.366152
  N      -1.039096     -2.163452      6.304869
  C      -1.394151     -3.382305      5.617136
  C      -2.144023     -4.437796      6.467308
  C      -3.130029     -3.822865      7.505331
  C      -2.530920     -3.619621      8.901327
  C      -2.071283     -4.942892      9.542019
  C      -1.630515     -5.970128      8.480386
  C      -1.088269     -5.281017      7.226356
  H      -1.064941      3.853602      3.667121
  H      -1.542277      4.092144      1.974242
  H      -1.383424      2.448556      2.629245
  H      -3.826193      3.193669      2.438252
  H      -3.485747      4.525409      3.542372
  H      -4.566402      2.688332      4.746871
  H      -2.885156      2.873320      5.343970
  H      -2.676317     -0.946019      3.437316
  H      -4.853608     -0.850783      1.528586
  H      -5.212576     -2.075242      2.726736
  H      -4.335866     -4.237802      0.341173
  H      -5.497915     -2.953890      0.635803
  H      -5.018535     -2.865700     -1.716455
  H      -3.281659     -3.032059     -1.476589
  H      -3.887920     -0.667353     -2.033388
  H      -4.977738     -0.612686     -0.655352
  H      -3.152966      0.233356      0.513644
  H      -2.009415     -0.289188     -0.713668
  H      -1.785749     -2.470682      0.165688
  H      -1.661661     -1.392366      1.551821
  H     -10.174983      0.230407      8.761502
  H      -9.785971     -0.629009     10.267998
  H     -11.476575     -0.455633      9.754955
  H     -11.054400     -1.923412      7.760785
  H     -10.667052     -2.782354      9.259982
  H      -8.232590     -2.248985      8.941139
  H      -8.624634     -1.380518      7.434853
  H      -8.789406     -5.436718      6.198004
  H      -6.733758     -6.640084      5.690459
  H      -5.869193     -5.103560      5.844593
  H      -7.394101     -7.462873      3.383942
  H      -8.685162     -6.453363      3.988649
  H      -8.841088     -6.937486      1.475693
  H      -7.401332     -5.947924      1.257638
  H      -8.993459     -4.266734      0.980261
  H     -10.203694     -5.075296      1.974392
  H      -9.356015     -4.187123      4.002202
  H      -9.028030     -2.866456      2.893912
  H      -6.996262     -3.248428      4.187760
  H      -6.707398     -3.750211      2.528046
  H       0.820869      4.302234      7.165249
  H      -0.000124      4.001534      5.621074
  H       1.672662      3.450948      5.859825
  H       0.871142      1.846636      7.659725
  H      -0.792570      2.386444      7.393502
  H       0.976053      1.032325      5.271724
  H      -0.730336      1.499066      5.056870
  H      -4.332840     -1.997366      4.714355
  H      -0.497751     -3.867920      5.187055
  H      -2.003771     -3.080775      4.751529
  H      -3.539452     -2.877833      7.129501
  H      -3.979331     -4.518152      7.592666
  H      -1.679829     -2.919521      8.870200
  H      -3.278072     -3.126824      9.540290
  H      -2.887285     -5.371191     10.142964
  H      -1.245017     -4.740601     10.239704
  H      -2.490191     -6.605748      8.218242
  H      -0.868640     -6.646483      8.894518
  H      -0.619392     -5.994428      6.530901
  H      -0.277689     -4.596104      7.528145
  N      -4.653753     -2.964232      4.877609
  H      -5.322582     -3.001405      5.666727
  H      -1.035518     -2.112472      7.317337
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.748144249557
  N      -3.024804     -3.638457      2.367997
  C      -1.953304     -4.399115      1.709782
  C      -1.574827     -5.644626      2.487891
  N      -2.770273     -6.274379      3.079611
  C      -3.722146     -6.833433      2.102174
  C      -5.088134     -6.924564      2.755701
  N      -5.394770     -5.662281      3.449962
  Mo     -3.917550     -4.463921      3.947886
  N      -2.908744     -5.230569      5.470285
  C      -2.950578     -6.690212      5.498479
  C      -2.412809     -7.225983      4.164994
  H      -3.985834     -7.040504      5.652618
  H      -2.354804     -7.105821      6.318868
  H      -2.814584     -8.225005      3.942535
  H      -1.318454     -7.311306      4.207515
  H      -5.826161     -7.136837      1.969476
  H      -5.122344     -7.774919      3.462507
  H      -3.775904     -6.143688      1.249540
  H      -3.391025     -7.818417      1.729364
  H      -1.042061     -3.789410      1.605058
  H      -2.266315     -4.666702      0.682731
  H      -0.926053     -5.368473      3.329871
  H      -1.017011     -6.349849      1.845584
  C      -1.783529      3.492268      2.897674
  C      -3.246423      3.502332      3.336030
  C      -3.538992      2.603426      4.527474
  O      -3.201864      1.214247      4.255540
  C      -4.113634      0.529722      3.512877
  O      -5.199347      0.966201      3.152554
  N      -3.661603     -0.737728      3.245216
  C      -4.384340     -1.531384      2.258986
  C      -3.522580     -2.528385      1.478684
  C      -4.439946     -3.130336      0.361078
  C      -4.173904     -2.557513     -1.036774
  C      -4.017757     -1.036147     -0.994615
  C      -2.846763     -0.612320     -0.072989
  C      -2.351407     -1.762778      0.817506
  C     -10.485875     -0.650051      9.381364
  C     -10.392321     -1.962159      8.602891
  C      -8.982363     -2.201457      8.103872
  O      -8.977217     -3.459430      7.371515
  C      -7.794189     -3.805059      6.815217
  O      -6.760840     -3.137379      6.910706
  N      -7.905932     -4.985579      6.147018
  C      -6.794519     -5.578677      5.441097
  C      -6.814968     -5.422352      3.886202
  C      -7.805982     -6.457424      3.305188
  C      -8.268274     -6.105300      1.890518
  C      -9.129469     -4.824655      1.905156
  C      -8.771143     -3.924868      3.101285
  C      -7.281093     -4.006577      3.434292
  C       0.806545      3.536686      6.259103
  C       0.296870      2.212546      6.826197
  C       0.073137      1.182932      5.735997
  O      -0.320148     -0.054900      6.387552
  C      -0.694637     -1.066205      5.567345
  O      -0.769129     -0.994535      4.339291
  N      -0.982869     -2.182953      6.287037
  C      -1.388108     -3.393130      5.609812
  C      -2.147947     -4.428898      6.474518
  C      -3.129809     -3.785348      7.499024
  C      -2.535170     -3.577305      8.896584
  C      -2.098868     -4.900285      9.553254
  C      -1.662818     -5.943227      8.505243
  C      -1.103896     -5.272101      7.248260
  H      -1.124825      3.870808      3.693371
  H      -1.634169      4.125601      2.012309
  H      -1.449826      2.475530      2.644431
  H      -3.900459      3.202360      2.503541
  H      -3.552614      4.523128      3.618852
  H      -4.596471      2.662701      4.818256
  H      -2.907811      2.859804      5.390401
  H      -2.675683     -0.930973      3.445670
  H      -4.851154     -0.842690      1.543117
  H      -5.217245     -2.071275      2.734325
  H      -4.326462     -4.223995      0.346470
  H      -5.489974     -2.941593      0.639435
  H      -4.997503     -2.841767     -1.709085
  H      -3.261946     -3.009741     -1.460646
  H      -3.864482     -0.643152     -2.009688
  H      -4.961901     -0.593797     -0.637379
  H      -3.144527      0.246349      0.546624
  H      -1.993722     -0.269166     -0.676614
  H      -1.775843     -2.456428      0.191846
  H      -1.658342     -1.385381      1.584315
  H     -10.204746      0.208228      8.752988
  H      -9.821411     -0.656032     10.258349
  H     -11.510106     -0.480907      9.739233
  H     -11.079882     -1.943034      7.742721
  H     -10.698194     -2.806387      9.240551
  H      -8.262807     -2.272533      8.933586
  H      -8.648682     -1.399009      7.428738
  H      -8.805574     -5.453965      6.181244
  H      -6.743444     -6.653186      5.681341
  H      -5.884239     -5.114366      5.842032
  H      -7.391190     -7.472287      3.368076
  H      -8.687888     -6.467331      3.967292
  H      -8.826530     -6.944417      1.451235
  H      -7.387476     -5.950899      1.246241
  H      -8.982711     -4.272525      0.964472
  H     -10.197008     -5.087751      1.947873
  H      -9.364790     -4.205437      3.984292
  H      -9.034621     -2.879523      2.883290
  H      -7.007637     -3.259751      4.188629
  H      -6.708925     -3.753268      2.528261
  H       0.980181      4.264348      7.063051
  H       0.082000      3.978468      5.559701
  H       1.754610      3.401876      5.717587
  H       1.019545      1.810286      7.553649
  H      -0.648647      2.370496      7.369713
  H       0.994236      0.999538      5.160167
  H      -0.716615      1.484638      5.034401
  H      -4.352283     -2.000424      4.715110
  H      -0.515207     -3.902489      5.158934
  H      -2.010405     -3.072134      4.760548
  H      -3.517758     -2.836963      7.109073
  H      -3.994762     -4.460930      7.589171
  H      -1.674107     -2.889693      8.863989
  H      -3.278892     -3.066873      9.525867
  H      -2.925420     -5.311499     10.151633
  H      -1.275586     -4.702986     10.255906
  H      -2.527952     -6.571006      8.242651
  H      -0.911867     -6.624364      8.931458
  H      -0.636832     -5.996794      6.563513
  H      -0.288617     -4.592606      7.548874
  N      -4.667724     -2.968558      4.883363
  H      -5.334236     -3.006660      5.674275
  H      -0.938605     -2.133857      7.298097
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.748502029854
  N      -3.024380     -3.640624      2.377276
  C      -1.953006     -4.401709      1.718860
  C      -1.573615     -5.646942      2.496501
  N      -2.767827     -6.277228      3.090177
  C      -3.715746     -6.841941      2.112567
  C      -5.083605     -6.934469      2.761492
  N      -5.395921     -5.670664      3.450124
  Mo     -3.923098     -4.467307      3.950602
  N      -2.914326     -5.223822      5.479802
  C      -2.948151     -6.683575      5.511604
  C      -2.408439     -7.223553      4.179983
  H      -3.982619     -7.037853      5.662781
  H      -2.354347     -7.093187      6.336480
  H      -2.810380     -8.223549      3.962103
  H      -1.314086     -7.308806      4.221463
  H      -5.818092     -7.150800      1.973285
  H      -5.118464     -7.782332      3.471374
  H      -3.768909     -6.154742      1.257797
  H      -3.381114     -7.827209      1.743645
  H      -1.041828     -3.792203      1.614501
  H      -2.266591     -4.668619      0.691954
  H      -0.922958     -5.370543      3.336457
  H      -1.016537     -6.351989      1.853261
  C      -1.886950      3.518220      2.967814
  C      -3.341895      3.501655      3.430730
  C      -3.604278      2.577416      4.609956
  O      -3.243548      1.199306      4.314712
  C      -4.143651      0.512258      3.558871
  O      -5.239643      0.933715      3.211305
  N      -3.666236     -0.738209      3.261449
  C      -4.382465     -1.530515      2.269648
  C      -3.516196     -2.524700      1.491229
  C      -4.426972     -3.119803      0.364330
  C      -4.153221     -2.536553     -1.027676
  C      -3.994809     -1.015510     -0.975473
  C      -2.828493     -0.599163     -0.044038
  C      -2.340063     -1.755957      0.841424
  C     -10.505175     -0.659239      9.355363
  C     -10.413245     -1.970723      8.575755
  C      -8.999828     -2.220018      8.091376
  O      -8.996277     -3.476327      7.355769
  C      -7.810689     -3.824494      6.804643
  O      -6.776008     -3.159521      6.907344
  N      -7.919788     -5.004448      6.135791
  C      -6.805785     -5.594188      5.431828
  C      -6.818710     -5.431497      3.877869
  C      -7.807293     -6.464284      3.288464
  C      -8.260304     -6.108165      1.871961
  C      -9.121845     -4.827877      1.885652
  C      -8.770670     -3.931967      3.086576
  C      -7.282439     -4.014094      3.428571
  C       0.922156      3.504431      6.147772
  C       0.429620      2.186160      6.742638
  C       0.131626      1.160293      5.667012
  O      -0.241558     -0.074306      6.338828
  C      -0.657091     -1.082733      5.536786
  O      -0.779600     -1.011607      4.312611
  N      -0.919778     -2.199626      6.267757
  C      -1.369956     -3.402721      5.603474
  C      -2.147175     -4.415224      6.477072
  C      -3.125443     -3.736354      7.482501
  C      -2.538507     -3.522256      8.881812
  C      -2.135943     -4.844403      9.559620
  C      -1.711524     -5.909283      8.529228
  C      -1.124366     -5.264053      7.271547
  H      -1.218464      3.886162      3.760395
  H      -1.760378      4.172972      2.094608
  H      -1.545121      2.512120      2.685026
  H      -4.006228      3.211364      2.602866
  H      -3.654478      4.512997      3.740002
  H      -4.659418      2.614223      4.913605
  H      -2.968373      2.833994      5.469484
  H      -2.679720     -0.925381      3.471597
  H      -4.845203     -0.841675      1.551245
  H      -5.218552     -2.070990      2.739037
  H      -4.311457     -4.213128      0.342459
  H      -5.478879     -2.935779      0.638565
  H      -4.973301     -2.815254     -1.706758
  H      -3.239421     -2.986952     -1.449725
  H      -3.834536     -0.617889     -1.987860
  H      -4.940537     -0.573402     -0.621605
  H      -3.128245      0.255797      0.579771
  H      -1.971372     -0.252627     -0.640081
  H      -1.762604     -2.446437      0.214353
  H      -1.651033     -1.385933      1.614968
  H     -10.210199      0.197881      8.731505
  H      -9.850692     -0.671826     10.239934
  H     -11.531979     -0.482687      9.702458
  H     -11.091659     -1.944452      7.708602
  H     -10.732168     -2.813900      9.208495
  H      -8.289913     -2.299858      8.928597
  H      -8.652491     -1.417848      7.423057
  H      -8.820889     -5.470403      6.161813
  H      -6.756843     -6.669658      5.668023
  H      -5.896709     -5.132188      5.838046
  H      -7.393755     -7.479603      3.351719
  H      -8.692968     -6.475645      3.945438
  H      -8.815767     -6.945714      1.426256
  H      -7.375264     -5.951142      1.234252
  H      -8.969985     -4.273160      0.947357
  H     -10.189609     -5.090947      1.921625
  H      -9.369776     -4.214843      3.964959
  H      -9.032411     -2.885916      2.870153
  H      -7.013651     -3.270257      4.187093
  H      -6.705735     -3.755979      2.526853
  H       1.151845      4.227462      6.941798
  H       0.165189      3.958510      5.491582
  H       1.835261      3.358501      5.551540
  H       1.189043      1.775794      7.426824
  H      -0.481196      2.351405      7.340183
  H       1.016100      0.964562      5.040435
  H      -0.693222      1.470382      5.010512
  H      -4.358557     -2.006216      4.724402
  H      -0.518134     -3.937570      5.142192
  H      -1.997884     -3.067372      4.764502
  H      -3.488292     -2.783568      7.079023
  H      -4.007602     -4.389790      7.570935
  H      -1.667390     -2.848640      8.842750
  H      -3.278211     -2.989492      9.496915
  H      -2.977349     -5.230154     10.154253
  H      -1.316099     -4.656676     10.268802
  H      -2.586829     -6.521284      8.263053
  H      -0.979285     -6.600612      8.971247
  H      -0.662481     -6.005531      6.601357
  H      -0.299806     -4.596870      7.574355
  N      -4.679606     -2.973232      4.885258
  H      -5.345781     -3.013454      5.675740
  H      -0.831244     -2.152961      7.276096
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.748827791947
  N      -3.024850     -3.639832      2.379798
  C      -1.953994     -4.401692      1.720609
  C      -1.573815     -5.646826      2.498384
  N      -2.766638     -6.275127      3.096271
  C      -3.713636     -6.845076      2.120367
  C      -5.081387     -6.938691      2.768811
  N      -5.397954     -5.672529      3.451734
  Mo     -3.926611     -4.465646      3.950677
  N      -2.918691     -5.212634      5.484963
  C      -2.951619     -6.672721      5.518148
  C      -2.406069     -7.216260      4.190134
  H      -3.986928     -7.025908      5.664281
  H      -2.363266     -7.082054      6.347415
  H      -2.804777     -8.218209      3.975297
  H      -1.311472     -7.297782      4.233767
  H      -5.814620     -7.160428      1.980833
  H      -5.114182     -7.783714      3.482197
  H      -3.768293     -6.160491      1.263478
  H      -3.376845     -7.830753      1.754355
  H      -1.042768     -3.792366      1.615793
  H      -2.268278     -4.668206      0.693854
  H      -0.919763     -5.370427      3.335563
  H      -1.019687     -6.353261      1.854171
  C      -1.953309      3.529680      3.005432
  C      -3.397193      3.494119      3.499731
  C      -3.624475      2.549552      4.670230
  O      -3.253749      1.180396      4.348828
  C      -4.154758      0.495219      3.592505
  O      -5.256629      0.911909      3.258575
  N      -3.668768     -0.747276      3.275830
  C      -4.381547     -1.528430      2.272718
  C      -3.512456     -2.520990      1.495469
  C      -4.418389     -3.110646      0.361402
  C      -4.137703     -2.520939     -1.026522
  C      -3.976756     -1.000290     -0.966960
  C      -2.814918     -0.589667     -0.027678
  C      -2.332024     -1.751330      0.854206
  C     -10.549651     -0.685812      9.349544
  C     -10.447734     -1.993770      8.565112
  C      -9.030294     -2.236107      8.089190
  O      -9.017851     -3.489199      7.348544
  C      -7.828211     -3.830812      6.802424
  O      -6.796682     -3.163207      6.913001
  N      -7.930579     -5.010748      6.131927
  C      -6.811878     -5.597511      5.432073
  C      -6.821733     -5.437102      3.877610
  C      -7.805851     -6.473428      3.287304
  C      -8.254588     -6.120184      1.868807
  C      -9.119800     -4.842088      1.878201
  C      -8.775783     -3.944198      3.079747
  C      -7.288541     -4.021321      3.426415
  C       1.006144      3.476289      6.096153
  C       0.524292      2.156727      6.696504
  C       0.180935      1.142221      5.623704
  O      -0.170594     -0.097086      6.299356
  C      -0.616254     -1.098927      5.505546
  O      -0.782265     -1.016913      4.286601
  N      -0.850133     -2.221980      6.236523
  C      -1.343724     -3.414750      5.584152
  C      -2.141645     -4.398411      6.471061
  C      -3.113568     -3.680380      7.454915
  C      -2.537267     -3.461264      8.858098
  C      -2.171907     -4.783641      9.556436
  C      -1.756363     -5.869691      8.544262
  C      -1.141290     -5.250697      7.287370
  H      -1.270363      3.889114      3.789516
  H      -1.850537      4.199911      2.140739
  H      -1.610777      2.530719      2.698341
  H      -4.077507      3.212005      2.682431
  H      -3.710477      4.497772      3.832244
  H      -4.673403      2.569010      4.996099
  H      -2.973964      2.801882      5.519893
  H      -2.678631     -0.927002      3.476451
  H      -4.836227     -0.834108      1.554081
  H      -5.224064     -2.067162      2.731875
  H      -4.303557     -4.204036      0.334497
  H      -5.471472     -2.927615      0.631929
  H      -4.955267     -2.794677     -1.710586
  H      -3.222986     -2.970900     -1.446962
  H      -3.810256     -0.599352     -1.976877
  H      -4.923366     -0.557769     -0.616560
  H      -3.117012      0.262480      0.599107
  H      -1.954687     -0.240518     -0.617734
  H      -1.753447     -2.440214      0.226233
  H      -1.645540     -1.386973      1.632729
  H     -10.253545      0.175006      8.731411
  H      -9.901083     -0.699921     10.238458
  H     -11.579410     -0.514347      9.690245
  H     -11.120185     -1.966301      7.693445
  H     -10.768096     -2.840448      9.192142
  H      -8.325911     -2.316808      8.931052
  H      -8.681179     -1.429919      7.426488
  H      -8.830663     -5.478984      6.152977
  H      -6.759662     -6.672471      5.669858
  H      -5.905545     -5.131185      5.839993
  H      -7.390137     -7.487688      3.353835
  H      -8.693605     -6.485747      3.941544
  H      -8.805878     -6.959613      1.421537
  H      -7.367220     -5.961034      1.234614
  H      -8.966048     -4.287552      0.940043
  H     -10.186996     -5.108075      1.910391
  H      -9.376788     -4.228783      3.956482
  H      -9.040420     -2.899155      2.861871
  H      -7.024121     -3.276369      4.185634
  H      -6.709887     -3.761442      2.526334
  H       1.272075      4.189669      6.887613
  H       0.231151      3.944349      5.472005
  H       1.895514      3.326853      5.465906
  H       1.305468      1.734963      7.348673
  H      -0.362693      2.322765      7.328752
  H       1.039561      0.948430      4.961521
  H      -0.667901      1.461183      5.002557
  H      -4.372368     -2.004102      4.709281
  H      -0.513114     -3.976984      5.117340
  H      -1.972687     -3.063769      4.752714
  H      -3.443543     -2.723099      7.033588
  H      -4.015575     -4.306397      7.541044
  H      -1.651542     -2.806941      8.818500
  H      -3.271435     -2.903818      9.458120
  H      -3.028800     -5.144587     10.144515
  H      -1.357435     -4.605010     10.274222
  H      -2.640438     -6.466979      8.272642
  H      -1.044143     -6.570582      9.003645
  H      -0.682688     -6.008117      6.633271
  H      -0.309360     -4.593651      7.592105
  N      -4.687457     -2.971707      4.880738
  H      -5.348938     -3.009587      5.675123
  H      -0.721469     -2.182098      7.241013
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.749188981687
  N      -3.022815     -3.644639      2.387974
  C      -1.954291     -4.408724      1.726563
  C      -1.575390     -5.656154      2.501549
  N      -2.767983     -6.281545      3.102416
  C      -3.715296     -6.853183      2.126962
  C      -5.082739     -6.946359      2.775811
  N      -5.399988     -5.678232      3.454966
  Mo     -3.928590     -4.471060      3.955091
  N      -2.918656     -5.212503      5.490636
  C      -2.954314     -6.672687      5.523908
  C      -2.408229     -7.220575      4.197972
  H      -3.990792     -7.021862      5.669196
  H      -2.369521     -7.083889      6.355317
  H      -2.808834     -8.222295      3.985579
  H      -1.313736     -7.303995      4.241608
  H      -5.815569     -7.171078      1.988172
  H      -5.114683     -7.789471      3.491512
  H      -3.770595     -6.169573      1.269170
  H      -3.378092     -7.839102      1.761999
  H      -1.041850     -3.801309      1.621410
  H      -2.270048     -4.672796      0.699693
  H      -0.917103     -5.383465      3.336413
  H      -1.026079     -6.363749      1.854530
  C      -2.020829      3.552944      3.045254
  C      -3.459173      3.499122      3.554642
  C      -3.664275      2.535067      4.713891
  O      -3.273343      1.175603      4.376516
  C      -4.166739      0.484037      3.615168
  O      -5.275872      0.889128      3.290639
  N      -3.665994     -0.747791      3.283691
  C      -4.376783     -1.529155      2.279683
  C      -3.506650     -2.522939      1.504333
  C      -4.410272     -3.109272      0.366376
  C      -4.128617     -2.512897     -1.018757
  C      -3.964376     -0.992806     -0.953010
  C      -2.802557     -0.588266     -0.011291
  C      -2.323220     -1.754405      0.866743
  C     -10.571064     -0.681584      9.319030
  C     -10.464487     -1.989995      8.535939
  C      -9.041933     -2.238649      8.078856
  O      -9.026045     -3.491424      7.338009
  C      -7.833403     -3.837701      6.802517
  O      -6.800955     -3.173289      6.917579
  N      -7.937203     -5.017359      6.130976
  C      -6.818332     -5.606140      5.432812
  C      -6.823914     -5.441806      3.878561
  C      -7.808371     -6.474354      3.283103
  C      -8.250404     -6.116522      1.863781
  C      -9.112893     -4.836412      1.872943
  C      -8.771666     -3.942132      3.078043
  C      -7.286144     -4.023545      3.430223
  C       1.031504      3.455738      6.070845
  C       0.589872      2.120935      6.668652
  C       0.191116      1.127137      5.595753
  O      -0.114228     -0.127928      6.265491
  C      -0.585690     -1.121528      5.477150
  O      -0.805633     -1.020880      4.267113
  N      -0.783659     -2.255234      6.201406
  C      -1.307906     -3.441310      5.561375
  C      -2.125327     -4.395087      6.462395
  C      -3.083081     -3.634237      7.427065
  C      -2.510004     -3.410263      8.830972
  C      -2.183995     -4.732089      9.549893
  C      -1.787361     -5.841791      8.555726
  C      -1.147670     -5.253127      7.297260
  H      -1.331768      3.900204      3.829716
  H      -1.930255      4.240538      2.192943
  H      -1.676925      2.561842      2.715326
  H      -4.146712      3.224097      2.741196
  H      -3.775923      4.495329      3.905579
  H      -4.711298      2.532560      5.046722
  H      -3.012582      2.788481      5.561948
  H      -2.674743     -0.921955      3.485055
  H      -4.828307     -0.835467      1.558265
  H      -5.221827     -2.065531      2.736450
  H      -4.293359     -4.202399      0.333503
  H      -5.463875     -2.929499      0.637349
  H      -4.946479     -2.781773     -1.704307
  H      -3.214805     -2.962703     -1.441147
  H      -3.795717     -0.588663     -1.961255
  H      -4.910192     -0.548894     -0.602487
  H      -3.102576      0.262304      0.618402
  H      -1.941261     -0.239617     -0.600088
  H      -1.746403     -2.442173      0.235880
  H      -1.636059     -1.395596      1.647219
  H     -10.262412      0.177724      8.705160
  H      -9.934948     -0.698692     10.216687
  H     -11.604619     -0.505205      9.645216
  H     -11.124870     -1.959673      7.655013
  H     -10.797424     -2.834951      9.158758
  H      -8.349593     -2.322846      8.930362
  H      -8.679847     -1.434331      7.420965
  H      -8.839725     -5.481078      6.145336
  H      -6.770089     -6.681884      5.667914
  H      -5.911848     -5.143386      5.845017
  H      -7.395648     -7.489913      3.349627
  H      -8.698541     -6.485213      3.934184
  H      -8.801469     -6.953530      1.411785
  H      -7.359731     -5.957624      1.233924
  H      -8.954708     -4.279615      0.936825
  H     -10.180688     -5.100633      1.900541
  H      -9.376660     -4.227760      3.951960
  H      -9.033232     -2.895965      2.861821
  H      -7.023787     -3.281252      4.192787
  H      -6.703173     -3.761644      2.533317
  H       1.341421      4.153147      6.860526
  H       0.220803      3.934696      5.502882
  H       1.883509      3.322736      5.387349
  H       1.409396      1.689210      7.264913
  H      -0.259088      2.269211      7.355008
  H       1.011446      0.952045      4.881926
  H      -0.693579      1.453250      5.031033
  H      -4.375275     -2.011408      4.714582
  H      -0.493567     -4.026600      5.094932
  H      -1.936280     -3.082203      4.733292
  H      -3.375017     -2.671984      6.988872
  H      -4.006052     -4.228551      7.513088
  H      -1.607664     -2.779729      8.782944
  H      -3.231825     -2.824334      9.418769
  H      -3.054017     -5.063774     10.136084
  H      -1.370658     -4.564353     10.271740
  H      -2.683287     -6.420874      8.282498
  H      -1.096968     -6.554168      9.030458
  H      -0.697087     -6.027908      6.658346
  H      -0.305201     -4.608749      7.600634
  N      -4.691325     -2.978861      4.885723
  H      -5.349686     -3.018485      5.682424
  H      -0.602531     -2.226280      7.198655
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.749570825979
  N      -3.019762     -3.648773      2.393355
  C      -1.951447     -4.415816      1.733985
  C      -1.578085     -5.666199      2.507674
  N      -2.773269     -6.285837      3.109331
  C      -3.720059     -6.858518      2.133093
  C      -5.088077     -6.949134      2.780980
  N      -5.405750     -5.677978      3.454299
  Mo     -3.933017     -4.472259      3.956726
  N      -2.924843     -5.208563      5.496336
  C      -2.968740     -6.668735      5.529656
  C      -2.419070     -7.222821      4.208187
  H      -4.007935     -7.010364      5.671402
  H      -2.391427     -7.084135      6.364677
  H      -2.822086     -8.224011      3.997707
  H      -1.324975     -7.309344      4.255695
  H      -5.820022     -7.177615      1.993480
  H      -5.120378     -7.789287      3.500121
  H      -3.773696     -6.176465      1.273846
  H      -3.382978     -7.845317      1.770522
  H      -1.037108     -3.810552      1.631832
  H      -2.264856     -4.677360      0.705860
  H      -0.916876     -5.398545      3.341718
  H      -1.033679     -6.376347      1.859347
  C      -2.056953      3.561748      3.086061
  C      -3.497073      3.502880      3.592071
  C      -3.701282      2.524483      4.739665
  O      -3.297484      1.170915      4.393605
  C      -4.181614      0.477172      3.621907
  O      -5.290714      0.878794      3.292380
  N      -3.672314     -0.749629      3.286438
  C      -4.373409     -1.530306      2.275543
  C      -3.496752     -2.524917      1.507422
  C      -4.391735     -3.108072      0.361115
  C      -4.101297     -2.505872     -1.020005
  C      -3.933750     -0.986419     -0.948141
  C      -2.777227     -0.587560      0.002336
  C      -2.306884     -1.757731      0.880134
  C     -10.585654     -0.690855      9.321672
  C     -10.474419     -1.995607      8.533269
  C      -9.049622     -2.240971      8.081222
  O      -9.030207     -3.490623      7.335872
  C      -7.837136     -3.835834      6.801648
  O      -6.804255     -3.172835      6.918124
  N      -7.942206     -5.015950      6.130163
  C      -6.823758     -5.605558      5.432286
  C      -6.829174     -5.441453      3.877810
  C      -7.812971     -6.473913      3.282142
  C      -8.252025     -6.116534      1.861860
  C      -9.114572     -4.836391      1.868838
  C      -8.775781     -3.941531      3.074382
  C      -7.291086     -4.022969      3.429196
  C       1.016396      3.444879      6.054653
  C       0.634815      2.088956      6.646684
  C       0.175944      1.116855      5.577976
  O      -0.068846     -0.158074      6.234820
  C      -0.563564     -1.143304      5.450428
  O      -0.828741     -1.023221      4.250627
  N      -0.723381     -2.289286      6.163419
  C      -1.267575     -3.472975      5.537204
  C      -2.110072     -4.392693      6.452834
  C      -3.045842     -3.585033      7.400067
  C      -2.472248     -3.362307      8.804299
  C      -2.194004     -4.685200      9.541493
  C      -1.823293     -5.817973      8.563627
  C      -1.158012     -5.260778      7.304378
  H      -1.369111      3.893961      3.878525
  H      -1.961680      4.262609      2.245320
  H      -1.716213      2.574682      2.741652
  H      -4.183943      3.237885      2.774747
  H      -3.813938      4.494867      3.954576
  H      -4.749964      2.508471      5.067181
  H      -3.055874      2.775444      5.593026
  H      -2.682470     -0.920899      3.494334
  H      -4.816875     -0.836737      1.549000
  H      -5.223955     -2.064793      2.723907
  H      -4.273221     -4.200929      0.323035
  H      -5.447202     -2.930640      0.626515
  H      -4.915850     -2.769942     -1.711164
  H      -3.186296     -2.956123     -1.439107
  H      -3.757075     -0.579749     -1.954029
  H      -4.880692     -0.540521     -0.603297
  H      -3.078522      0.262025      0.632476
  H      -1.911380     -0.240376     -0.580504
  H      -1.728005     -2.444776      0.250198
  H      -1.623780     -1.403749      1.666379
  H     -10.274777      0.171215      8.713106
  H      -9.953786     -0.711507     10.221953
  H     -11.620834     -0.516694      9.643615
  H     -11.130810     -1.962541      7.649147
  H     -10.809716     -2.843337      9.151342
  H      -8.361256     -2.327614      8.935746
  H      -8.684889     -1.434494      7.427588
  H      -8.845542     -5.478065      6.142803
  H      -6.775249     -6.681324      5.667454
  H      -5.917795     -5.142217      5.845232
  H      -7.401050     -7.489738      3.350636
  H      -8.704204     -6.483024      3.931858
  H      -8.801887     -6.953672      1.408620
  H      -7.359772     -5.957819      1.233978
  H      -8.954912     -4.279558      0.932954
  H     -10.182274     -5.101303      1.894547
  H      -9.382181     -4.227300      3.947491
  H      -9.037423     -2.895507      2.857426
  H      -7.030944     -3.280588      4.192416
  H      -6.706123     -3.760763      2.533559
  H       1.372672      4.127404      6.837821
  H       0.161961      3.926365      5.556928
  H       1.820436      3.340048      5.310707
  H       1.499459      1.653722      7.172456
  H      -0.165124      2.209507      7.394340
  H       0.947698      0.970842      4.805923
  H      -0.748903      1.445629      5.083732
  H      -4.380920     -2.012956      4.705165
  H      -0.465019     -4.081608      5.080617
  H      -1.889325     -3.110817      4.705706
  H      -3.291221     -2.617699      6.944991
  H      -3.992673     -4.139702      7.486408
  H      -1.547745     -2.765791      8.747759
  H      -3.174400     -2.743254      9.381693
  H      -3.077656     -4.983116     10.125692
  H      -1.380569     -4.533976     10.267124
  H      -2.733276     -6.373867      8.287990
  H      -1.158844     -6.545246      9.052479
  H      -0.718318     -6.052793      6.679334
  H      -0.302954     -4.632354      7.606799
  N      -4.696585     -2.979464      4.883372
  H      -5.350646     -3.015404      5.683568
  H      -0.488043     -2.271467      7.149734
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.749918018108
  N      -3.013731     -3.653232      2.390801
  C      -1.945446     -4.423301      1.734339
  C      -1.577762     -5.676096      2.507210
  N      -2.775419     -6.289026      3.110959
  C      -3.722115     -6.862981      2.135195
  C      -5.091161     -6.949454      2.781655
  N      -5.408408     -5.675343      3.448889
  Mo     -3.933747     -4.471343      3.951995
  N      -2.930581     -5.202407      5.498563
  C      -2.980161     -6.662674      5.531225
  C      -2.425568     -7.222596      4.214472
  H      -4.022078     -6.998790      5.666143
  H      -2.412339     -7.080937      6.371175
  H      -2.829527     -8.224070      4.006754
  H      -1.331839     -7.310729      4.266284
  H      -5.822638     -7.180944      1.994626
  H      -5.124735     -7.786308      3.504647
  H      -3.773198     -6.183057      1.274084
  H      -3.385748     -7.851166      1.775948
  H      -1.029517     -3.819823      1.635427
  H      -2.256508     -4.682781      0.705142
  H      -0.912851     -5.413276      3.339453
  H      -1.038903     -6.389120      1.857371
  C      -2.100262      3.568213      3.120781
  C      -3.541923      3.502440      3.622606
  C      -3.746305      2.509654      4.757328
  O      -3.327143      1.163616      4.400137
  C      -4.199072      0.470644      3.613732
  O      -5.308377      0.867078      3.278077
  N      -3.678451     -0.750100      3.274332
  C      -4.369604     -1.535123      2.260350
  C      -3.485459     -2.529424      1.500677
  C      -4.371657     -3.112833      0.348387
  C      -4.072837     -2.508112     -1.030160
  C      -3.903400     -0.988834     -0.956743
  C      -2.752189     -0.591706      0.001497
  C      -2.290304     -1.762732      0.882504
  C     -10.567260     -0.695106      9.341073
  C     -10.460367     -1.996519      8.546773
  C      -9.036797     -2.243811      8.091643
  O      -9.021483     -3.491074      7.342724
  C      -7.830172     -3.837732      6.804941
  O      -6.796199     -3.175176      6.917147
  N      -7.938585     -5.015965      6.130845
  C      -6.822508     -5.603650      5.428646
  C      -6.830881     -5.437771      3.874323
  C      -7.816314     -6.469243      3.279992
  C      -8.255949     -6.111688      1.860020
  C      -9.118361     -4.831700      1.868114
  C      -8.778299     -3.937163      3.073662
  C      -7.293185     -4.018852      3.427091
  C       0.987492      3.438169      6.055746
  C       0.681610      2.058727      6.637554
  C       0.158836      1.107041      5.579982
  O      -0.020129     -0.188537      6.217513
  C      -0.537273     -1.165117      5.436685
  O      -0.853044     -1.024315      4.251596
  N      -0.662800     -2.322570      6.138124
  C      -1.226173     -3.503562      5.525172
  C      -2.101877     -4.388873      6.446911
  C      -3.021218     -3.536560      7.371497
  C      -2.456404     -3.318101      8.779752
  C      -2.232850     -4.640587      9.535293
  C      -1.880543     -5.793847      8.575332
  C      -1.180680     -5.266539      7.321421
  H      -1.413666      3.883906      3.921197
  H      -2.001371      4.284257      2.293544
  H      -1.761733      2.586684      2.759144
  H      -4.227018      3.248339      2.800120
  H      -3.859848      4.489162      3.998404
  H      -4.797123      2.480291      5.077023
  H      -3.108984      2.757530      5.617856
  H      -2.689544     -0.917935      3.491069
  H      -4.809688     -0.845106      1.528627
  H      -5.221951     -2.070714      2.704737
  H      -4.250704     -4.205289      0.308397
  H      -5.429096     -2.938208      0.607462
  H      -4.883793     -2.770376     -1.726208
  H      -3.156074     -2.959081     -1.444647
  H      -3.719433     -0.582660     -1.961631
  H      -4.852043     -0.541200     -0.618633
  H      -3.055405      0.258749      0.629650
  H      -1.881755     -0.246742     -0.575715
  H      -1.708087     -2.450257      0.256069
  H      -1.612619     -1.410065      1.673929
  H     -10.254826      0.168823      8.735945
  H      -9.934386     -0.721526     10.240434
  H     -11.601573     -0.519832      9.665238
  H     -11.117977     -1.958318      7.663662
  H     -10.796897     -2.846128      9.161870
  H      -8.347476     -2.335036      8.944974
  H      -8.670784     -1.436217      7.440203
  H      -8.842327     -5.477227      6.144667
  H      -6.772534     -6.679771      5.662182
  H      -5.916164     -5.140095      5.840099
  H      -7.405795     -7.485561      3.348623
  H      -8.706928     -6.476708      3.930512
  H      -8.806264     -6.948566      1.406742
  H      -7.363999     -5.953042      1.231744
  H      -8.959732     -4.274655      0.932211
  H     -10.185971     -5.096855      1.894875
  H      -9.383847     -4.223110      3.947201
  H      -9.040192     -2.891127      2.857156
  H      -7.032306     -3.277061      4.190362
  H      -6.709004     -3.756157      2.531108
  H       1.389709      4.108074      6.827518
  H       0.086221      3.912265      5.639797
  H       1.732963      3.371905      5.248961
  H       1.593205      1.628444      7.081666
  H      -0.059323      2.142806      7.448227
  H       0.872274      0.995060      4.748663
  H      -0.805193      1.433808      5.165442
  H      -4.382554     -2.010784      4.687643
  H      -0.434277     -4.137445      5.084261
  H      -1.834195     -3.136693      4.685873
  H      -3.219447     -2.565942      6.900609
  H      -3.990466     -4.051509      7.450944
  H      -1.509874     -2.757996      8.722817
  H      -3.141395     -2.667280      9.342322
  H      -3.134356     -4.904384     10.108612
  H      -1.426467     -4.507153     10.272334
  H      -2.801461     -6.325524      8.288914
  H      -1.246011     -6.535327      9.082218
  H      -0.746971     -6.074047      6.712241
  H      -0.316729     -4.653750      7.630788
  N      -4.696938     -2.976627      4.873089
  H      -5.345317     -3.007295      5.677836
  H      -0.371479     -2.317732      7.109525
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.750254010453
  N      -3.013053     -3.651720      2.393902
  C      -1.941978     -4.419598      1.739291
  C      -1.574528     -5.674084      2.509765
  N      -2.771859     -6.286681      3.114754
  C      -3.716440     -6.864404      2.139596
  C      -5.086432     -6.951981      2.784297
  N      -5.407379     -5.676733      3.446110
  Mo     -3.935651     -4.470142      3.953019
  N      -2.937144     -5.196438      5.505383
  C      -2.985582     -6.657120      5.535104
  C      -2.421775     -7.216548      4.221992
  H      -4.028772     -6.993453      5.660586
  H      -2.426238     -7.076566      6.379735
  H      -2.819512     -8.220753      4.014852
  H      -1.327929     -7.299014      4.279294
  H      -5.816430     -7.188164      1.997328
  H      -5.118872     -7.786356      3.510333
  H      -3.767240     -6.185886      1.277347
  H      -3.377468     -7.852490      1.782668
  H      -1.027006     -3.813926      1.644317
  H      -2.249699     -4.677197      0.708658
  H      -0.907277     -5.414119      3.340725
  H      -1.037722     -6.386339      1.857349
  C      -2.106132      3.560322      3.150039
  C      -3.555455      3.503166      3.630866
  C      -3.783447      2.510245      4.760650
  O      -3.359755      1.163207      4.410923
  C      -4.221047      0.471052      3.612286
  O      -5.324921      0.868289      3.259755
  N      -3.694414     -0.748769      3.276971
  C      -4.374475     -1.536135      2.256805
  C      -3.483753     -2.527842      1.502064
  C      -4.363531     -3.112765      0.346377
  C      -4.062849     -2.503782     -1.030059
  C      -3.895591     -0.984538     -0.954178
  C      -2.746989     -0.587380      0.007525
  C      -2.287439     -1.758392      0.889956
  C     -10.549560     -0.701124      9.362100
  C     -10.451296     -1.998211      8.559762
  C      -9.030952     -2.247919      8.095943
  O      -9.022724     -3.491837      7.341672
  C      -7.833723     -3.838526      6.798114
  O      -6.797608     -3.178508      6.912070
  N      -7.942220     -5.016356      6.123964
  C      -6.825229     -5.603105      5.423256
  C      -6.830750     -5.438612      3.868962
  C      -7.815626     -6.470507      3.273972
  C      -8.251699     -6.115147      1.852351
  C      -9.114833     -4.835871      1.857352
  C      -8.777721     -3.940229      3.063006
  C      -7.293100     -4.020301      3.419766
  C       0.970392      3.430595      6.042026
  C       0.734601      2.033916      6.615041
  C       0.153238      1.095480      5.576574
  O       0.022252     -0.212678      6.199181
  C      -0.529542     -1.179141      5.428856
  O      -0.893045     -1.022600      4.260166
  N      -0.621173     -2.346106      6.120347
  C      -1.195503     -3.527515      5.520999
  C      -2.098133     -4.385621      6.446803
  C      -3.006305     -3.503074      7.355031
  C      -2.450404     -3.292019      8.767426
  C      -2.270974     -4.614790      9.533314
  C      -1.925823     -5.779105      8.584554
  C      -1.198408     -5.267724      7.338875
  H      -1.428300      3.863276      3.962466
  H      -1.989675      4.282396      2.330433
  H      -1.771253      2.579239      2.784978
  H      -4.230155      3.256161      2.797498
  H      -3.871544      4.491192      4.004972
  H      -4.840069      2.482577      5.060407
  H      -3.161711      2.757331      5.633111
  H      -2.707222     -0.914835      3.502969
  H      -4.811848     -0.847339      1.522562
  H      -5.227642     -2.075435      2.696073
  H      -4.236727     -4.204357      0.303507
  H      -5.422595     -2.944549      0.602662
  H      -4.871998     -2.766102     -1.728141
  H      -3.144566     -2.952741     -1.443465
  H      -3.709671     -0.576965     -1.958146
  H      -4.845684     -0.538439     -0.618250
  H      -3.051736      0.263044      0.634566
  H      -1.874800     -0.242725     -0.567107
  H      -1.701760     -2.444631      0.265175
  H      -1.613546     -1.404901      1.684293
  H     -10.237280      0.165217      8.760343
  H      -9.912181     -0.734961     10.258011
  H     -11.581489     -0.524451      9.693052
  H     -11.113426     -1.952954      7.680393
  H     -10.787248     -2.850369      9.171798
  H      -8.337356     -2.345113      8.945147
  H      -8.665849     -1.438344      7.446408
  H      -8.846033     -5.477607      6.137463
  H      -6.773775     -6.679019      5.657913
  H      -5.920387     -5.137678      5.835287
  H      -7.406221     -7.486998      3.345179
  H      -8.707753     -6.476242      3.922347
  H      -8.800539     -6.952809      1.398574
  H      -7.358284     -5.956737      1.226276
  H      -8.954303     -4.279657      0.921268
  H     -10.182354     -5.101551      1.881965
  H      -9.384825     -4.225815      3.935494
  H      -9.039997     -2.894550      2.845090
  H      -7.034521     -3.278078      4.183383
  H      -6.706886     -3.757695      2.525037
  H       1.411844      4.093830      6.798000
  H       0.030926      3.890980      5.702129
  H       1.657336      3.398649      5.183075
  H       1.682853      1.612695      6.984892
  H       0.051215      2.088222      7.477286
  H       0.811348      1.006126      4.698399
  H      -0.838113      1.421215      5.231002
  H      -4.402361     -2.008425      4.675860
  H      -0.409388     -4.181234      5.098615
  H      -1.788547     -3.160983      4.670943
  H      -3.172623     -2.530015      6.876261
  H      -3.990157     -3.990439      7.426765
  H      -1.486812     -2.761756      8.714274
  H      -3.122638     -2.619217      9.319426
  H      -3.188168     -4.855448     10.091783
  H      -1.474967     -4.495760     10.284152
  H      -2.852113     -6.292783      8.283964
  H      -1.313985     -6.530764      9.104189
  H      -0.762890     -6.082242      6.740481
  H      -0.333440     -4.661646      7.657843
  N      -4.704928     -2.976822      4.869052
  H      -5.349388     -3.007694      5.677001
  H      -0.269518     -2.354410      7.071679
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.750570502236
  N      -3.018536     -3.643889      2.392299
  C      -1.945050     -4.406805      1.735934
  C      -1.571695     -5.661630      2.503243
  N      -2.764744     -6.277403      3.113271
  C      -3.708870     -6.860190      2.141622
  C      -5.077555     -6.952155      2.788052
  N      -5.402737     -5.677563      3.448124
  Mo     -3.935035     -4.465062      3.953503
  N      -2.936424     -5.187115      5.508801
  C      -2.977257     -6.648583      5.534471
  C      -2.407610     -7.203426      4.221816
  H      -4.019810     -6.989478      5.654177
  H      -2.420686     -7.067601      6.380744
  H      -2.795915     -8.211517      4.015398
  H      -1.313118     -7.275844      4.280174
  H      -5.807782     -7.192372      2.002589
  H      -5.105644     -7.785697      3.515355
  H      -3.763361     -6.182763      1.278817
  H      -3.366502     -7.847434      1.785429
  H      -1.032801     -3.796933      1.642216
  H      -2.251952     -4.663271      0.704817
  H      -0.900275     -5.401940      3.330777
  H      -1.036996     -6.371730      1.846711
  C      -2.105708      3.554684      3.178530
  C      -3.557912      3.504805      3.649828
  C      -3.803418      2.507858      4.772227
  O      -3.382498      1.160591      4.419463
  C      -4.237745      0.478003      3.607568
  O      -5.337634      0.879239      3.247546
  N      -3.712872     -0.743960      3.276485
  C      -4.388992     -1.533677      2.255790
  C      -3.494399     -2.521309      1.501201
  C      -4.371918     -3.109765      0.345784
  C      -4.073439     -2.499367     -1.030492
  C      -3.912146     -0.979502     -0.954708
  C      -2.765600     -0.577426      0.007562
  C      -2.301527     -1.746007      0.890726
  C     -10.565681     -0.704210      9.343590
  C     -10.465590     -2.004474      8.546541
  C      -9.044639     -2.255056      8.085205
  O      -9.033383     -3.503218      7.337430
  C      -7.841974     -3.848363      6.797605
  O      -6.809175     -3.182469      6.911173
  N      -7.942985     -5.027254      6.124961
  C      -6.821811     -5.608762      5.426148
  C      -6.827271     -5.445545      3.872112
  C      -7.807104     -6.483416      3.277931
  C      -8.246306     -6.131735      1.856254
  C      -9.117235     -4.857835      1.861617
  C      -8.783798     -3.959590      3.066282
  C      -7.298175     -4.030603      3.421735
  C       1.008476      3.414622      6.034659
  C       0.822456      2.005875      6.596453
  C       0.181987      1.082692      5.579535
  O       0.080875     -0.234275      6.188620
  C      -0.505818     -1.188944      5.429009
  O      -0.913625     -1.016633      4.278551
  N      -0.573968     -2.364063      6.111325
  C      -1.165746     -3.541584      5.522216
  C      -2.094316     -4.376553      6.446653
  C      -3.000249     -3.473896      7.337748
  C      -2.459268     -3.264747      8.755213
  C      -2.314816     -4.585788      9.530802
  C      -1.964844     -5.758430      8.593764
  C      -1.213025     -5.257792      7.357656
  H      -1.429619      3.842898      3.997368
  H      -1.979821      4.285548      2.368039
  H      -1.776887      2.575344      2.803221
  H      -4.228241      3.268845      2.809725
  H      -3.868486      4.492858      4.028685
  H      -4.863516      2.485020      5.059373
  H      -3.190428      2.747067      5.653499
  H      -2.728777     -0.915956      3.513529
  H      -4.829176     -0.845969      1.522357
  H      -5.239199     -2.078141      2.695020
  H      -4.240425     -4.200646      0.302740
  H      -5.431776     -2.946674      0.601604
  H      -4.881706     -2.765116     -1.728471
  H      -3.153341     -2.944965     -1.443873
  H      -3.727521     -0.571316     -1.958672
  H      -4.864283     -0.537490     -0.619150
  H      -3.074438      0.271955      0.634184
  H      -1.894352     -0.229066     -0.566407
  H      -1.711646     -2.429654      0.267217
  H      -1.630985     -1.388372      1.685933
  H     -10.253702      0.160270      8.738757
  H      -9.928902     -0.734121     10.240343
  H     -11.598087     -0.527212      9.673129
  H     -11.127064     -1.963033      7.666770
  H     -10.800914     -2.854713      9.161329
  H      -8.351209     -2.346865      8.935118
  H      -8.680632     -1.447830      7.432068
  H      -8.844370     -5.493258      6.138181
  H      -6.764825     -6.684143      5.661843
  H      -5.919802     -5.138256      5.837930
  H      -7.392172     -7.497633      3.349210
  H      -8.698855     -6.493857      3.926649
  H      -8.790605     -6.972945      1.403561
  H      -7.354519     -5.968385      1.229307
  H      -8.961171     -4.301412      0.924946
  H     -10.183155     -5.129592      1.887804
  H      -9.388421     -4.247749      3.939395
  H      -9.052106     -2.915588      2.847838
  H      -7.042699     -3.286323      4.184564
  H      -6.714618     -3.765740      2.526132
  H       1.489576      4.068865      6.773995
  H       0.043390      3.868475      5.765143
  H       1.638781      3.407805      5.132949
  H       1.794874      1.586550      6.899393
  H       0.192909      2.039456      7.499780
  H       0.787994      1.006143      4.663677
  H      -0.826795      1.415411      5.295267
  H      -4.413959     -2.004338      4.677686
  H      -0.387003     -4.215183      5.117470
  H      -1.741101     -3.171906      4.661569
  H      -3.148851     -2.500652      6.853265
  H      -3.991901     -3.946809      7.400490
  H      -1.485332     -2.753200      8.711765
  H      -3.127502     -2.577965      9.294720
  H      -3.247526     -4.811159     10.069438
  H      -1.534262     -4.473902     10.298742
  H      -2.891597     -6.261357      8.277756
  H      -1.370045     -6.514682      9.126261
  H      -0.770264     -6.076394      6.770196
  H      -0.352698     -4.651574      7.687785
  N      -4.708119     -2.975518      4.870563
  H      -5.349067     -3.009783      5.681234
  H      -0.165255     -2.388592      7.039352
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.750819944515
  N      -3.019323     -3.636745      2.401870
  C      -1.944565     -4.394446      1.742003
  C      -1.566705     -5.651815      2.503209
  N      -2.755940     -6.273016      3.115147
  C      -3.700640     -6.857093      2.145203
  C      -5.068431     -6.952851      2.793246
  N      -5.395657     -5.679212      3.453429
  Mo     -3.931107     -4.464383      3.962418
  N      -2.934921     -5.190069      5.517135
  C      -2.969404     -6.652342      5.534499
  C      -2.392326     -7.198349      4.221704
  H      -4.011433     -6.996605      5.646762
  H      -2.415696     -7.072978      6.382053
  H      -2.769571     -8.210075      4.012004
  H      -1.297266     -7.259921      4.282576
  H      -5.798480     -7.195113      2.008242
  H      -5.093507     -7.786875      3.520196
  H      -3.758561     -6.178436      1.283459
  H      -3.356745     -7.843103      1.786905
  H      -1.033802     -3.781911      1.650410
  H      -2.250824     -4.647264      0.709777
  H      -0.892477     -5.394767      3.329169
  H      -1.033196     -6.357811      1.841293
  C      -2.104173      3.538676      3.194985
  C      -3.566365      3.503151      3.634154
  C      -3.847161      2.518841      4.759584
  O      -3.428299      1.165904      4.428581
  C      -4.273712      0.479138      3.610135
  O      -5.367082      0.880081      3.230238
  N      -3.744394     -0.743984      3.292442
  C      -4.409121     -1.540216      2.269573
  C      -3.503799     -2.516802      1.513297
  C      -4.374633     -3.112779      0.356106
  C      -4.081464     -2.497829     -1.019250
  C      -3.935339     -0.976759     -0.941681
  C      -2.793551     -0.564570      0.021422
  C      -2.318715     -1.728624      0.905241
  C     -10.568055     -0.676457      9.304443
  C     -10.470003     -1.981420      8.514691
  C      -9.046816     -2.243273      8.067021
  O      -9.036763     -3.495091      7.324568
  C      -7.842641     -3.847597      6.796106
  O      -6.807166     -3.187857      6.920307
  N      -7.943332     -5.025662      6.122711
  C      -6.820737     -5.610728      5.428700
  C      -6.821156     -5.446446      3.875090
  C      -7.800693     -6.482763      3.277107
  C      -8.234333     -6.129785      1.854062
  C      -9.103591     -4.854495      1.856838
  C      -8.773325     -3.957672      3.063274
  C      -7.289231     -4.030692      3.424580
  C       1.006041      3.401247      6.038492
  C       0.884626      1.974419      6.571590
  C       0.166608      1.073114      5.587469
  O       0.111264     -0.256470      6.174654
  C      -0.518398     -1.199632      5.435458
  O      -0.992154     -1.009984      4.313618
  N      -0.545605     -2.385707      6.102545
  C      -1.147321     -3.560391      5.521535
  C      -2.084519     -4.383625      6.447920
  C      -2.983014     -3.473970      7.338749
  C      -2.439390     -3.267822      8.754928
  C      -2.312842     -4.589576      9.532439
  C      -1.964065     -5.764894      8.596932
  C      -1.207798     -5.265704      7.363195
  H      -1.443367      3.824478      4.026813
  H      -1.955974      4.265960      2.384805
  H      -1.774261      2.555861      2.829345
  H      -4.218752      3.264265      2.780967
  H      -3.877706      4.497202      3.996282
  H      -4.914264      2.507705      5.019798
  H      -3.255193      2.761680      5.653933
  H      -2.762272     -0.913572      3.539678
  H      -4.856314     -0.856049      1.537183
  H      -5.253307     -2.095655      2.706494
  H      -4.230504     -4.202057      0.311806
  H      -5.436431     -2.962400      0.611724
  H      -4.886776     -2.771150     -1.717788
  H      -3.156849     -2.934261     -1.432353
  H      -3.754035     -0.565211     -1.944740
  H      -4.891929     -0.544758     -0.606115
  H      -3.110938      0.281899      0.647716
  H      -1.925086     -0.208003     -0.551815
  H      -1.719486     -2.405579      0.283269
  H      -1.653937     -1.362981      1.701820
  H     -10.245090      0.182858      8.698020
  H      -9.939274     -0.705929     10.206925
  H     -11.602032     -0.490836      9.624150
  H     -11.123589     -1.939357      7.629215
  H     -10.816141     -2.826504      9.130248
  H      -8.360885     -2.335263      8.922879
  H      -8.672716     -1.441275      7.413045
  H      -8.847073     -5.487431      6.129357
  H      -6.768656     -6.686245      5.664666
  H      -5.918477     -5.143512      5.844025
  H      -7.387131     -7.497511      3.349287
  H      -8.694744     -6.492995      3.922694
  H      -8.777721     -6.970269      1.399042
  H      -7.339887     -5.966749      1.230711
  H      -8.942665     -4.297738      0.921130
  H     -10.170137     -5.124123      1.878591
  H      -9.381734     -4.245298      3.934033
  H      -9.038967     -2.912985      2.844695
  H      -7.036340     -3.287267      4.189289
  H      -6.702127     -3.765577      2.531406
  H       1.542718      4.039212      6.753295
  H       0.014981      3.848201      5.871347
  H       1.552514      3.431674      5.084395
  H       1.882967      1.557429      6.777846
  H       0.334080      1.974808      7.525692
  H       0.698355      1.017119      4.625253
  H      -0.860967      1.412217      5.389103
  H      -4.425540     -2.002829      4.690328
  H      -0.372881     -4.244794      5.126647
  H      -1.714248     -3.191044      4.655572
  H      -3.132989     -2.498772      6.858039
  H      -3.974929     -3.946684      7.403599
  H      -1.459879     -2.766782      8.709871
  H      -3.101567     -2.574028      9.293487
  H      -3.253615     -4.807432     10.060011
  H      -1.540204     -4.483554     10.309150
  H      -2.892948     -6.260634      8.275834
  H      -1.374598     -6.524715      9.130054
  H      -0.761164     -6.083517      6.777628
  H      -0.352100     -4.655581      7.697101
  N      -4.707432     -2.977206      4.882677
  H      -5.347187     -3.018755      5.693882
  H      -0.067179     -2.428622      6.996329
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751028646092
  N      -3.032747     -3.625272      2.402606
  C      -1.957782     -4.374838      1.733466
  C      -1.569273     -5.634461      2.486677
  N      -2.750919     -6.261521      3.107129
  C      -3.701157     -6.846176      2.142997
  C      -5.063666     -6.949242      2.800581
  N      -5.391364     -5.678777      3.467661
  Mo     -3.926837     -4.460736      3.969911
  N      -2.921368     -5.191596      5.517410
  C      -2.953573     -6.654392      5.523970
  C      -2.375717     -7.189096      4.207587
  H      -3.995011     -7.000294      5.634349
  H      -2.398165     -7.080727      6.367751
  H      -2.743227     -8.203637      3.994047
  H      -1.279884     -7.239161      4.265246
  H      -5.797947     -7.191614      2.019606
  H      -5.080536     -7.786211      3.524272
  H      -3.768044     -6.165176      1.283755
  H      -3.356667     -7.829962      1.778971
  H      -1.050411     -3.757365      1.639829
  H      -2.268155     -4.624226      0.701810
  H      -0.887642     -5.379058      3.307012
  H      -1.040550     -6.336347      1.816611
  C      -2.001058      3.503194      3.156115
  C      -3.476046      3.518056      3.551689
  C      -3.819435      2.565581      4.687253
  O      -3.432842      1.194213      4.394933
  C      -4.281763      0.511192      3.577975
  O      -5.356713      0.931419      3.168294
  N      -3.775281     -0.731013      3.293643
  C      -4.439930     -1.536494      2.278295
  C      -3.531687     -2.508370      1.517791
  C      -4.405092     -3.110675      0.365384
  C      -4.119753     -2.498913     -1.012799
  C      -3.984566     -0.976705     -0.939226
  C      -2.843973     -0.553389      0.019630
  C      -2.355807     -1.711702      0.903758
  C     -10.626222     -0.682287      9.270048
  C     -10.510460     -1.993647      8.493336
  C      -9.083002     -2.241996      8.051564
  O      -9.055795     -3.501089      7.321699
  C      -7.856156     -3.845411      6.800373
  O      -6.828024     -3.174631      6.923562
  N      -7.944846     -5.028345      6.133703
  C      -6.816072     -5.609538      5.445592
  C      -6.816774     -5.449579      3.891699
  C      -7.795190     -6.488820      3.296342
  C      -8.232493     -6.138152      1.873666
  C      -9.103111     -4.863509      1.875873
  C      -8.771889     -3.964084      3.080082
  C      -7.287272     -4.035579      3.438798
  C       0.941083      3.404305      6.118633
  C       0.882236      1.960851      6.616904
  C       0.148285      1.066388      5.638453
  O       0.133967     -0.275164      6.199704
  C      -0.501036     -1.213598      5.458361
  O      -1.001388     -1.009419      4.351791
  N      -0.504588     -2.409486      6.109166
  C      -1.105637     -3.582154      5.522964
  C      -2.058451     -4.394991      6.444499
  C      -2.940895     -3.474297      7.337547
  C      -2.386532     -3.272722      8.750207
  C      -2.285826     -4.596140      9.529596
  C      -1.952650     -5.777390      8.594671
  C      -1.191949     -5.286634      7.360573
  H      -1.356136      3.782911      4.002585
  H      -1.808412      4.212849      2.339576
  H      -1.689695      2.505617      2.814941
  H      -4.109516      3.280700      2.683901
  H      -3.768689      4.527919      3.884663
  H      -4.893698      2.591322      4.915018
  H      -3.247451      2.807997      5.594366
  H      -2.798974     -0.911465      3.553030
  H      -4.896544     -0.856531      1.547758
  H      -5.277262     -2.097231      2.721043
  H      -4.258393     -4.199694      0.323965
  H      -5.466466     -2.962657      0.624184
  H      -4.925313     -2.779631     -1.708075
  H      -3.193437     -2.930401     -1.427283
  H      -3.809017     -0.566199     -1.943737
  H      -4.943405     -0.551200     -0.601721
  H      -3.168026      0.290965      0.645333
  H      -1.980429     -0.189330     -0.556411
  H      -1.751692     -2.384444      0.282031
  H      -1.693094     -1.337867      1.698266
  H     -10.312311      0.174954      8.656055
  H      -9.999179     -0.695464     10.174077
  H     -11.663105     -0.505991      9.585578
  H     -11.162562     -1.967957      7.606057
  H     -10.847727     -2.836991      9.116152
  H      -8.397538     -2.316029      8.909467
  H      -8.718069     -1.442062      7.389891
  H      -8.844640     -5.497709      6.141342
  H      -6.757704     -6.683768      5.685500
  H      -5.917554     -5.134734      5.860386
  H      -7.379760     -7.502779      3.368906
  H      -8.688249     -6.499802      3.943297
  H      -8.775804     -6.979979      1.421137
  H      -7.339638     -5.975025      1.247938
  H      -8.944298     -4.308247      0.938901
  H     -10.169429     -5.133861      1.899910
  H      -9.378703     -4.250630      3.952310
  H      -9.038680     -2.919998      2.859949
  H      -7.032572     -3.290263      4.201510
  H      -6.702484     -3.772896      2.543521
  H       1.489720      4.038735      6.827488
  H      -0.068879      3.825482      6.006319
  H       1.444237      3.475944      5.143105
  H       1.899181      1.567280      6.771383
  H       0.371005      1.920396      7.591836
  H       0.647285      1.039760      4.657618
  H      -0.890763      1.392933      5.481260
  H      -4.429913     -2.001906      4.702403
  H      -0.329761     -4.273325      5.143124
  H      -1.657341     -3.210679      4.648244
  H      -3.084954     -2.499083      6.855628
  H      -3.936901     -3.937336      7.410812
  H      -1.396298     -2.793219      8.700218
  H      -3.032329     -2.564558      9.289987
  H      -3.233353     -4.798266     10.051489
  H      -1.516010     -4.502184     10.310634
  H      -2.888667     -6.259753      8.273284
  H      -1.372942     -6.545123      9.126803
  H      -0.751521     -6.108074      6.775414
  H      -0.332947     -4.681699      7.695447
  N      -4.700500     -2.979033      4.899620
  H      -5.334089     -3.022658      5.715658
  H       0.017295     -2.468229      6.977446
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751201770921
  N      -3.044071     -3.618094      2.398953
  C      -1.970908     -4.365387      1.723659
  C      -1.576910     -5.625859      2.473020
  N      -2.753263     -6.253999      3.101749
  C      -3.707731     -6.840279      2.142260
  C      -5.066354     -6.946890      2.806423
  N      -5.395218     -5.677065      3.475806
  Mo     -3.929562     -4.456116      3.970247
  N      -2.919888     -5.188225      5.514286
  C      -2.952320     -6.651167      5.515973
  C      -2.370500     -7.180781      4.199908
  H      -3.994479     -6.994927      5.622412
  H      -2.399449     -7.081410      6.359942
  H      -2.729514     -8.198119      3.984952
  H      -1.274202     -7.220727      4.257304
  H      -5.803338     -7.190917      2.028540
  H      -5.077665     -7.784261      3.529611
  H      -3.780798     -6.159452      1.283400
  H      -3.363267     -7.823400      1.776298
  H      -1.064075     -3.747442      1.627498
  H      -2.285259     -4.612762      0.692972
  H      -0.888745     -5.370658      3.287763
  H      -1.053437     -6.327353      1.798445
  C      -1.884407      3.466863      3.125310
  C      -3.370991      3.529390      3.470812
  C      -3.776479      2.610603      4.613855
  O      -3.419626      1.224091      4.360757
  C      -4.267261      0.544265      3.540262
  O      -5.325382      0.980058      3.104375
  N      -3.784594     -0.715353      3.291057
  C      -4.452805     -1.527616      2.283779
  C      -3.545589     -2.498458      1.519421
  C      -4.421320     -3.096805      0.365987
  C      -4.132531     -2.486614     -1.011869
  C      -3.999291     -0.964099     -0.937318
  C      -2.862651     -0.539212      0.024970
  C      -2.371386     -1.698354      0.906133
  C     -10.682726     -0.722771      9.266533
  C     -10.547053     -2.036196      8.496536
  C      -9.115366     -2.266296      8.058520
  O      -9.070145     -3.527391      7.333201
  C      -7.866334     -3.858292      6.812573
  O      -6.846078     -3.176695      6.934391
  N      -7.944502     -5.044791      6.149874
  C      -6.812564     -5.618544      5.459741
  C      -6.820499     -5.458458      3.905712
  C      -7.792951     -6.505165      3.314397
  C      -8.240484     -6.156713      1.894283
  C      -9.119972     -4.887993      1.900786
  C      -8.789579     -3.985737      3.103125
  C      -7.302971     -4.047978      3.454363
  C       0.899168      3.401892      6.199501
  C       0.889030      1.942625      6.653223
  C       0.123040      1.065003      5.683940
  O       0.147924     -0.290312      6.211203
  C      -0.509178     -1.217464      5.475092
  O      -1.065212     -0.989235      4.399656
  N      -0.467435     -2.430373      6.092859
  C      -1.089138     -3.592275      5.504089
  C      -2.045880     -4.392084      6.431983
  C      -2.916702     -3.453998      7.316490
  C      -2.357476     -3.242903      8.726466
  C      -2.277221     -4.561668      9.517161
  C      -1.954855     -5.755760      8.593098
  C      -1.188763     -5.283773      7.356269
  H      -1.260325      3.743267      3.988423
  H      -1.644835      4.156269      2.303790
  H      -1.589784      2.455171      2.811566
  H      -3.982209      3.290259      2.587603
  H      -3.646867      4.553609      3.772737
  H      -4.856466      2.670356      4.806136
  H      -3.227384      2.855567      5.533999
  H      -2.815968     -0.909727      3.569975
  H      -4.913620     -0.849745      1.553642
  H      -5.288286     -2.087742      2.729824
  H      -4.281743     -4.186812      0.325573
  H      -5.482097     -2.942014      0.623640
  H      -4.936031     -2.767614     -1.709327
  H      -3.204850     -2.917502     -1.423765
  H      -3.821282     -0.553132     -1.941249
  H      -4.959607     -0.539911     -0.602198
  H      -3.192124      0.301727      0.652733
  H      -1.999638     -0.169187     -0.548109
  H      -1.764612     -2.367767      0.283633
  H      -1.711137     -1.324738      1.702711
  H     -10.379289      0.135611      8.648881
  H     -10.057595     -0.722657     10.171882
  H     -11.722655     -0.559055      9.578747
  H     -11.197570     -2.023622      7.607699
  H     -10.874311     -2.881032      9.122727
  H      -8.430623     -2.327345      8.918022
  H      -8.760220     -1.464177      7.394126
  H      -8.839903     -5.522220      6.159981
  H      -6.746148     -6.692132      5.699950
  H      -5.916046     -5.137210      5.871471
  H      -7.368705     -7.515779      3.384187
  H      -8.682662     -6.523853      3.965839
  H      -8.780293     -7.002169      1.444409
  H      -7.352203     -5.987235      1.263614
  H      -8.969880     -4.331769      0.962923
  H     -10.184240     -5.165898      1.930141
  H      -9.390713     -4.275840      3.978176
  H      -9.064019     -2.943476      2.883631
  H      -7.047960     -3.300390      4.214586
  H      -6.725585     -3.783219      2.554989
  H       1.474749      4.023645      6.898191
  H      -0.121175      3.810249      6.151799
  H       1.349966      3.510286      5.201745
  H       1.919378      1.564208      6.743968
  H       0.428657      1.860968      7.650674
  H       0.578329      1.068294      4.681660
  H      -0.924961      1.383975      5.580426
  H      -4.432253     -1.997242      4.701169
  H      -0.324857     -4.291989      5.117176
  H      -1.643601     -3.207982      4.637050
  H      -3.052733     -2.483336      6.823518
  H      -3.916722     -3.907210      7.397982
  H      -1.361904     -2.775772      8.670443
  H      -2.992509     -2.520292      9.259859
  H      -3.231023     -4.747589     10.033743
  H      -1.511655     -4.471042     10.302668
  H      -2.895333     -6.233035      8.275518
  H      -1.382405     -6.523961      9.132154
  H      -0.754179     -6.114373      6.780162
  H      -0.325440     -4.682838      7.687933
  N      -4.697018     -2.974973      4.905868
  H      -5.323692     -3.017357      5.727045
  H       0.109680     -2.510430      6.923847
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751356853047
  N      -3.052917     -3.596144      2.404371
  C      -1.978292     -4.335169      1.722578
  C      -1.576600     -5.597801      2.464114
  N      -2.748074     -6.234286      3.093856
  C      -3.704911     -6.817228      2.134655
  C      -5.060468     -6.932004      2.803999
  N      -5.392223     -5.666413      3.480536
  Mo     -3.928251     -4.444302      3.977145
  N      -2.920273     -5.190919      5.514590
  C      -2.953786     -6.653789      5.500851
  C      -2.358476     -7.166410      4.185094
  H      -3.997415     -6.996585      5.592659
  H      -2.409209     -7.092642      6.345700
  H      -2.701139     -8.187184      3.959179
  H      -1.262182     -7.190082      4.249405
  H      -5.799232     -7.175535      2.027879
  H      -5.065735     -7.772740      3.523267
  H      -3.783667     -6.131480      1.280387
  H      -3.359379     -7.797210      1.761439
  H      -1.073915     -3.713617      1.626642
  H      -2.294660     -4.578846      0.691849
  H      -0.886663     -5.343429      3.277333
  H      -1.052510     -6.293512      1.783964
  C      -1.719211      3.369701      3.017951
  C      -3.218420      3.514551      3.273969
  C      -3.724766      2.687503      4.445850
  O      -3.425854      1.275470      4.281255
  C      -4.272995      0.590159      3.466903
  O      -5.300194      1.043001      2.977791
  N      -3.827492     -0.695510      3.290954
  C      -4.487040     -1.524070      2.293188
  C      -3.568533     -2.481985      1.526808
  C      -4.439835     -3.089280      0.374628
  C      -4.154935     -2.480342     -1.004320
  C      -4.040799     -0.955860     -0.932682
  C      -2.911037     -0.514229      0.030538
  C      -2.405256     -1.665741      0.913386
  C     -10.678807     -0.743420      9.290680
  C     -10.537190     -2.060759      8.528461
  C      -9.107975     -2.278539      8.076301
  O      -9.057683     -3.542328      7.356082
  C      -7.855040     -3.865547      6.826549
  O      -6.838645     -3.176697      6.938178
  N      -7.930862     -5.053547      6.165756
  C      -6.800700     -5.619374      5.467343
  C      -6.817207     -5.454543      3.914059
  C      -7.788284     -6.502445      3.323369
  C      -8.241859     -6.152026      1.905558
  C      -9.123734     -4.885248      1.916690
  C      -8.793292     -3.985086      3.120535
  C      -7.305627     -4.044285      3.468285
  C       0.761465      3.417968      6.328939
  C       0.819867      1.944995      6.732053
  C       0.050380      1.071362      5.761775
  O       0.122481     -0.294743      6.255419
  C      -0.539965     -1.219309      5.520698
  O      -1.131974     -0.979615      4.467827
  N      -0.461993     -2.442737      6.114330
  C      -1.076831     -3.603062      5.514258
  C      -2.036005     -4.409587      6.435833
  C      -2.901809     -3.479491      7.333613
  C      -2.333173     -3.277993      8.741450
  C      -2.258539     -4.603915      9.520829
  C      -1.940280     -5.792362      8.586822
  C      -1.179285     -5.313626      7.349875
  H      -1.131633      3.673322      3.897435
  H      -1.404840      3.995971      2.171496
  H      -1.452876      2.328730      2.783035
  H      -3.791146      3.242943      2.373909
  H      -3.466120      4.566301      3.494399
  H      -4.808227      2.811065      4.578443
  H      -3.209162      2.957211      5.378483
  H      -2.868600     -0.898937      3.594756
  H      -4.959583     -0.853757      1.564090
  H      -5.313634     -2.095495      2.742262
  H      -4.293978     -4.178487      0.338051
  H      -5.501639     -2.939817      0.631179
  H      -4.953433     -2.772862     -1.702900
  H      -3.220978     -2.901064     -1.412653
  H      -3.866552     -0.544319     -1.937161
  H      -5.007029     -0.543154     -0.599604
  H      -3.252952      0.323281      0.657036
  H      -2.052251     -0.133126     -0.541635
  H      -1.786780     -2.326407      0.293488
  H      -1.752880     -1.280807      1.711176
  H     -10.391506      0.113700      8.663357
  H     -10.043700     -0.729698     10.189056
  H     -11.717027     -0.588482      9.613109
  H     -11.197351     -2.061125      7.646785
  H     -10.848799     -2.904580      9.163936
  H      -8.413461     -2.328533      8.928653
  H      -8.768086     -1.476209      7.404183
  H      -8.822949     -5.536690      6.182364
  H      -6.727395     -6.693034      5.704832
  H      -5.904574     -5.134430      5.874922
  H      -7.360560     -7.511814      3.389289
  H      -8.675730     -6.525582      3.977656
  H      -8.781588     -6.997789      1.456131
  H      -7.356448     -5.979570      1.271949
  H      -8.976234     -4.326699      0.979891
  H     -10.187378     -5.165382      1.947058
  H      -9.391919     -4.278864      3.995769
  H      -9.071011     -2.943095      2.904106
  H      -7.050073     -3.298612      4.229722
  H      -6.731937     -3.776161      2.567697
  H       1.341799      4.036828      7.026118
  H      -0.273970      3.790882      6.332923
  H       1.169495      3.574729      5.319080
  H       1.865823      1.602424      6.773359
  H       0.399633      1.812453      7.741597
  H       0.477765      1.108918      4.748033
  H      -1.007063      1.366790      5.693241
  H      -4.447116     -1.985025      4.706981
  H      -0.307172     -4.297744      5.129379
  H      -1.627090     -3.215167      4.646142
  H      -3.049454     -2.507208      6.848005
  H      -3.897716     -3.940804      7.422951
  H      -1.336658     -2.814584      8.684034
  H      -2.961768     -2.556323      9.283462
  H      -3.215148     -4.790084     10.031968
  H      -1.495386     -4.523200     10.309526
  H      -2.882093     -6.268783      8.272024
  H      -1.364488     -6.563740      9.117742
  H      -0.748545     -6.141222      6.766654
  H      -0.314174     -4.716098      7.683278
  N      -4.694402     -2.965368      4.920318
  H      -5.319112     -3.011021      5.741886
  H       0.158392     -2.535479      6.912204
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751441541945
  N      -3.056093     -3.579859      2.418107
  C      -1.979874     -4.313108      1.732739
  C      -1.572243     -5.575851      2.470058
  N      -2.741048     -6.218590      3.098179
  C      -3.695636     -6.801032      2.136300
  C      -5.051584     -6.923091      2.803689
  N      -5.388776     -5.661703      3.485192
  Mo     -3.929797     -4.436280      3.987567
  N      -2.923796     -5.187405      5.523575
  C      -2.952673     -6.650115      5.501872
  C      -2.347925     -7.153022      4.186462
  H      -3.996175     -6.995824      5.583984
  H      -2.413650     -7.091984      6.348490
  H      -2.680639     -8.175730      3.954228
  H      -1.251820     -7.166951      4.255615
  H      -5.788781     -7.165460      2.025739
  H      -5.055143     -7.766638      3.519729
  H      -3.775878     -6.111903      1.284933
  H      -3.346354     -7.778224      1.759342
  H      -1.078066     -3.688056      1.636575
  H      -2.297920     -4.555257      0.702061
  H      -0.882936     -5.320428      3.283431
  H      -1.045282     -6.267349      1.787819
  C      -1.677786      3.336464      2.980547
  C      -3.176052      3.506799      3.225726
  C      -3.696553      2.712272      4.413672
  O      -3.420750      1.292419      4.276643
  C      -4.274905      0.605328      3.470347
  O      -5.293862      1.065031      2.970003
  N      -3.839191     -0.685557      3.306251
  C      -4.499443     -1.517687      2.311508
  C      -3.579588     -2.469678      1.540096
  C      -4.451449     -3.083866      0.392097
  C      -4.172040     -2.477504     -0.988922
  C      -4.067322     -0.952147     -0.922351
  C      -2.938806     -0.500487      0.038186
  C      -2.423113     -1.646829      0.922204
  C     -10.721531     -0.787119      9.297334
  C     -10.569763     -2.101881      8.532664
  C      -9.138581     -2.309839      8.082047
  O      -9.079914     -3.570092      7.356859
  C      -7.874181     -3.883636      6.827526
  O      -6.863103     -3.188016      6.941671
  N      -7.939918     -5.070795      6.164524
  C      -6.804445     -5.624612      5.465705
  C      -6.815729     -5.452946      3.913105
  C      -7.785404     -6.497339      3.314410
  C      -8.232176     -6.141269      1.896015
  C      -9.112494     -4.873598      1.908569
  C      -8.787473     -3.979540      3.118594
  C      -7.301199     -4.040335      3.472475
  C       0.775130      3.405927      6.316838
  C       0.845993      1.933130      6.718406
  C       0.064940      1.057465      5.759569
  O       0.149810     -0.309997      6.249043
  C      -0.524897     -1.232583      5.523944
  O      -1.133535     -0.990354      4.481075
  N      -0.437619     -2.458633      6.110884
  C      -1.071125     -3.613004      5.517470
  C      -2.033379     -4.409078      6.444144
  C      -2.894547     -3.467312      7.335485
  C      -2.327921     -3.265756      8.743792
  C      -2.264416     -4.589125      9.527271
  C      -1.951414     -5.782939      8.599191
  C      -1.184382     -5.315362      7.361308
  H      -1.091410      3.655708      3.855226
  H      -1.350428      3.935876      2.119767
  H      -1.424473      2.286227      2.775503
  H      -3.748623      3.220998      2.330012
  H      -3.411452      4.566495      3.420023
  H      -4.777700      2.856610      4.543781
  H      -3.175912      2.992602      5.340478
  H      -2.882342     -0.891264      3.615859
  H      -4.979767     -0.848910      1.586415
  H      -5.319781     -2.095573      2.764456
  H      -4.302143     -4.172749      0.358429
  H      -5.513156     -2.937098      0.650661
  H      -4.969241     -2.777255     -1.685962
  H      -3.235608     -2.893228     -1.396845
  H      -3.897309     -0.542847     -1.928450
  H      -5.035556     -0.544239     -0.589274
  H      -3.285749      0.335544      0.663137
  H      -2.083822     -0.114431     -0.536316
  H      -1.802251     -2.304285      0.301273
  H      -1.771192     -1.256653      1.717775
  H     -10.439045      0.073143      8.672184
  H     -10.087918     -0.770812     10.196762
  H     -11.761266     -0.639796      9.618444
  H     -11.228617     -2.105033      7.650003
  H     -10.876648     -2.949051      9.165987
  H      -8.445496     -2.360073      8.935636
  H      -8.801641     -1.502563      7.414461
  H      -8.828644     -5.560231      6.177003
  H      -6.724951     -6.699063      5.697879
  H      -5.912545     -5.135998      5.878217
  H      -7.359705     -7.507551      3.378656
  H      -8.675713     -6.521205      3.964740
  H      -8.771598     -6.984432      1.441260
  H      -7.343828     -5.968317      1.266749
  H      -8.959807     -4.310861      0.975173
  H     -10.176480     -5.153087      1.932232
  H      -9.390085     -4.277947      3.989499
  H      -9.064317     -2.936538      2.906117
  H      -7.048232     -3.298963      4.238963
  H      -6.723245     -3.767711      2.575719
  H       1.362869      4.027278      7.005441
  H      -0.261409      3.775315      6.333725
  H       1.169492      3.563816      5.301729
  H       1.894443      1.596474      6.742274
  H       0.443132      1.796608      7.734389
  H       0.476147      1.097749      4.739418
  H      -0.995074      1.347332      5.708364
  H      -4.459877     -1.979979      4.728667
  H      -0.312261     -4.314723      5.124946
  H      -1.627098     -3.218115      4.656022
  H      -3.029960     -2.496198      6.843975
  H      -3.895473     -3.917785      7.423747
  H      -1.328998     -2.808037      8.685493
  H      -2.952494     -2.537775      9.282070
  H      -3.223738     -4.766374     10.036517
  H      -1.502777     -4.512013     10.317779
  H      -2.894265     -6.257979      8.286211
  H      -1.379922     -6.553997      9.135608
  H      -0.760509     -6.149728      6.782610
  H      -0.313115     -4.725782      7.692666
  N      -4.701494     -2.962605      4.935800
  H      -5.327126     -3.015714      5.755798
  H       0.194052     -2.556067      6.899444
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751503579508
  N      -3.060529     -3.569396      2.419680
  C      -1.983480     -4.299567      1.732857
  C      -1.570572     -5.560652      2.469221
  N      -2.736857     -6.206623      3.098644
  C      -3.690107     -6.792658      2.137367
  C      -5.045979     -6.918302      2.804860
  N      -5.387020     -5.658248      3.485785
  Mo     -3.933392     -4.427776      3.989510
  N      -2.930627     -5.180093      5.526894
  C      -2.954892     -6.642595      5.499819
  C      -2.339663     -7.139447      4.186996
  H      -3.998157     -6.991122      5.571683
  H      -2.422838     -7.085184      6.350524
  H      -2.661281     -8.165017      3.951361
  H      -1.243893     -7.142931      4.262173
  H      -5.783069     -7.163144      2.027418
  H      -5.047276     -7.761165      3.521782
  H      -3.772366     -6.103975      1.285787
  H      -3.337504     -7.768722      1.760776
  H      -1.084097     -3.671230      1.634301
  H      -2.303387     -4.542956      0.702885
  H      -0.881493     -5.302913      3.281954
  H      -1.041560     -6.250309      1.786778
  C      -1.629594      3.315173      2.964617
  C      -3.128238      3.505766      3.191452
  C      -3.667561      2.733936      4.386118
  O      -3.407907      1.308742      4.269310
  C      -4.259224      0.625591      3.455558
  O      -5.269545      1.093717      2.944970
  N      -3.840778     -0.673200      3.308860
  C      -4.502169     -1.506948      2.316095
  C      -3.585689     -2.459288      1.541070
  C      -4.460933     -3.074727      0.396911
  C      -4.182698     -2.471498     -0.985532
  C      -4.078530     -0.946096     -0.922785
  C      -2.948753     -0.492044      0.035611
  C      -2.430855     -1.637334      0.920015
  C     -10.740586     -0.812676      9.301673
  C     -10.582314     -2.128833      8.540901
  C      -9.151162     -2.329927      8.087152
  O      -9.087511     -3.590188      7.363165
  C      -7.880942     -3.896789      6.831731
  O      -6.874812     -3.192832      6.940173
  N      -7.938537     -5.085141      6.170348
  C      -6.800364     -5.626893      5.467338
  C      -6.814002     -5.453418      3.915058
  C      -7.781284     -6.499759      3.316833
  C      -8.231713     -6.143820      1.899743
  C      -9.115977     -4.878994      1.915898
  C      -8.791999     -3.986436      3.127419
  C      -7.304648     -4.041699      3.477589
  C       0.768896      3.407850      6.303822
  C       0.846098      1.937957      6.714300
  C       0.068401      1.055462      5.759497
  O       0.156309     -0.310707      6.252841
  C      -0.526791     -1.232222      5.535032
  O      -1.143171     -0.990116      4.496436
  N      -0.436699     -2.459024      6.118900
  C      -1.072801     -3.611201      5.526367
  C      -2.037866     -4.406500      6.450765
  C      -2.898206     -3.465524      7.344918
  C      -2.333793     -3.275977      8.755301
  C      -2.275092     -4.603334      9.530925
  C      -1.961861     -5.792006      8.597579
  C      -1.192127     -5.319192      7.362963
  H      -1.049871      3.647016      3.838905
  H      -1.285869      3.892127      2.094977
  H      -1.387533      2.257708      2.785706
  H      -3.694801      3.209220      2.295606
  H      -3.355210      4.570835      3.364648
  H      -4.747510      2.893248      4.507469
  H      -3.149031      3.020512      5.312130
  H      -2.890916     -0.888884      3.631798
  H      -4.985861     -0.837092      1.594420
  H      -5.318663     -2.087417      2.772223
  H      -4.314404     -4.164036      0.365199
  H      -5.521755     -2.924404      0.657283
  H      -4.979890     -2.773529     -1.681558
  H      -3.246000     -2.887451     -1.392587
  H      -3.909816     -0.539068     -1.929881
  H      -5.046363     -0.537407     -0.589874
  H      -3.295350      0.344287      0.659803
  H      -2.094982     -0.106415     -0.540810
  H      -1.811643     -2.295352      0.297581
  H      -1.776753     -1.246325      1.713468
  H     -10.465470      0.047231      8.672894
  H     -10.104743     -0.789011     10.199279
  H     -11.780325     -0.671314      9.625222
  H     -11.243196     -2.139578      7.659794
  H     -10.882186     -2.975721      9.177956
  H      -8.456256     -2.376247      8.939547
  H      -8.819289     -1.521405      7.418467
  H      -8.823323     -5.581867      6.184391
  H      -6.711380     -6.701356      5.696876
  H      -5.911843     -5.131663      5.879499
  H      -7.352464     -7.508863      3.379215
  H      -8.670237     -6.526509      3.968879
  H      -8.769953     -6.988115      1.445571
  H      -7.345166     -5.968410      1.268575
  H      -8.966370     -4.313786      0.983444
  H     -10.178932     -5.162293      1.940474
  H      -9.391098     -4.289898      3.999246
  H      -9.074007     -2.944158      2.917985
  H      -7.053254     -3.300786      4.245032
  H      -6.728966     -3.765569      2.580298
  H       1.348690      4.036932      6.992164
  H      -0.269857      3.770764      6.311215
  H       1.169674      3.562150      5.290859
  H       1.896051      1.606049      6.740502
  H       0.443231      1.805662      7.730864
  H       0.479153      1.093659      4.739225
  H      -0.992926      1.340511      5.707520
  H      -4.473141     -1.970689      4.736781
  H      -0.315991     -4.312665      5.130218
  H      -1.631403     -3.214168      4.667379
  H      -3.025211     -2.490974      6.857294
  H      -3.901557     -3.911032      7.427094
  H      -1.332762     -2.821632      8.699453
  H      -2.956745     -2.549002      9.297253
  H      -3.235339     -4.780727     10.038400
  H      -1.513878     -4.533330     10.322618
  H      -2.903181     -6.267702      8.281616
  H      -1.390514     -6.564729      9.132263
  H      -0.770776     -6.152509      6.780896
  H      -0.317799     -4.736080      7.696926
  N      -4.710721     -2.955064      4.937281
  H      -5.339823     -3.013815      5.754339
  H       0.193194     -2.556493      6.908629
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751538241028
  N      -3.062312     -3.567019      2.416639
  C      -1.986085     -4.295703      1.726745
  C      -1.569372     -5.556414      2.461843
  N      -2.733008     -6.203168      3.095405
  C      -3.687259     -6.791672      2.136514
  C      -5.042144     -6.918407      2.805333
  N      -5.383709     -5.658824      3.486797
  Mo     -3.931871     -4.426289      3.988710
  N      -2.931892     -5.180229      5.527047
  C      -2.954284     -6.642935      5.494998
  C      -2.332037     -7.134558      4.183558
  H      -3.997790     -6.991831      5.559643
  H      -2.427499     -7.088716      6.347304
  H      -2.644473     -8.162481      3.945800
  H      -1.236492     -7.128790      4.262288
  H      -5.780031     -7.163661      2.028782
  H      -5.042139     -7.761387      3.522096
  H      -3.771344     -6.104006      1.284373
  H      -3.333662     -7.767607      1.760436
  H      -1.088089     -3.665822      1.625489
  H      -2.308736     -4.539289      0.697625
  H      -0.877882     -5.297785      3.272316
  H      -1.041814     -6.245840      1.778110
  C      -1.614830      3.304801      2.934105
  C      -3.111475      3.503620      3.166567
  C      -3.647838      2.740868      4.368669
  O      -3.397400      1.313219      4.258883
  C      -4.252409      0.632467      3.447280
  O      -5.256195      1.106885      2.929949
  N      -3.842943     -0.669954      3.308211
  C      -4.506700     -1.506559      2.319735
  C      -3.590990     -2.456298      1.539809
  C      -4.468861     -3.071385      0.397848
  C      -4.193426     -2.467445     -0.984606
  C      -4.093318     -0.941901     -0.920129
  C      -2.963598     -0.485763      0.037247
  C      -2.439707     -1.631492      0.917485
  C     -10.733414     -0.810181      9.298112
  C     -10.575129     -2.128052      8.540439
  C      -9.144067     -2.330613      8.087018
  O      -9.081484     -3.591445      7.363800
  C      -7.875711     -3.898923      6.831921
  O      -6.868618     -3.195927      6.940627
  N      -7.933663     -5.089153      6.173352
  C      -6.795758     -5.630781      5.469407
  C      -6.810477     -5.455822      3.917425
  C      -7.776805     -6.502909      3.318372
  C      -8.229914     -6.145571      1.902359
  C      -9.115568     -4.881515      1.921530
  C      -8.791480     -3.990792      3.134304
  C      -7.303562     -4.044142      3.481923
  C       0.746365      3.403180      6.331574
  C       0.833541      1.932647      6.738038
  C       0.067254      1.049079      5.775324
  O       0.161204     -0.319202      6.262397
  C      -0.522700     -1.238257      5.542298
  O      -1.145637     -0.991233      4.508834
  N      -0.427461     -2.468725      6.118085
  C      -1.070200     -3.617162      5.526584
  C      -2.038619     -4.407371      6.451281
  C      -2.898279     -3.461306      7.339925
  C      -2.338884     -3.273457      8.752398
  C      -2.287074     -4.600101      9.529716
  C      -1.969459     -5.790348      8.599856
  C      -1.196215     -5.318478      7.367214
  H      -1.029581      3.643194      3.802205
  H      -1.272747      3.871464      2.057082
  H      -1.379768      2.244193      2.764757
  H      -3.683552      3.202730      2.275771
  H      -3.333543      4.570671      3.333277
  H      -4.725995      2.906676      4.496933
  H      -3.121259      3.028642      5.289795
  H      -2.896676     -0.891097      3.637928
  H      -4.997692     -0.837300      1.602320
  H      -5.317130     -2.091408      2.780659
  H      -4.324039     -4.160830      0.365695
  H      -5.528972     -2.919334      0.660221
  H      -4.990506     -2.771159     -1.680042
  H      -3.255913     -2.880611     -1.392733
  H      -3.927197     -0.532959     -1.926883
  H      -5.061741     -0.536259     -0.585098
  H      -3.312875      0.347378      0.664384
  H      -2.112457     -0.095168     -0.539772
  H      -1.820793     -2.286542      0.291693
  H      -1.784729     -1.240411      1.709996
  H     -10.458933      0.048461      8.667240
  H     -10.097059     -0.784249     10.195333
  H     -11.773094     -0.668533      9.621737
  H     -11.235886     -2.141096      7.659293
  H     -10.874994     -2.973392      9.179514
  H      -8.449407     -2.376720      8.939629
  H      -8.811441     -1.522728      7.417879
  H      -8.818443     -5.585793      6.188322
  H      -6.706075     -6.705531      5.697275
  H      -5.907196     -5.135848      5.881488
  H      -7.346277     -7.511452      3.378308
  H      -8.664921     -6.531896      3.971421
  H      -8.768278     -6.989836      1.448314
  H      -7.344600     -5.969326      1.269613
  H      -8.967502     -4.314239      0.990085
  H     -10.178126     -5.166197      1.946594
  H      -9.388234     -4.297627      4.006467
  H      -9.076188     -2.948730      2.927453
  H      -7.052232     -3.303690      4.250006
  H      -6.729423     -3.766418      2.584335
  H       1.311805      4.036016      7.028436
  H      -0.296331      3.754590      6.328458
  H       1.157244      3.565144      5.323877
  H       1.885782      1.608681      6.769364
  H       0.425516      1.794908      7.751893
  H       0.482484      1.095394      4.757232
  H      -0.995674      1.327522      5.719702
  H      -4.469056     -1.968960      4.744689
  H      -0.317583     -4.322482      5.129328
  H      -1.628249     -3.216051      4.669029
  H      -3.015234     -2.486678      6.849766
  H      -3.904708     -3.900293      7.417037
  H      -1.335281     -2.823511      8.700410
  H      -2.961208     -2.543810      9.291473
  H      -3.250053     -4.775239     10.032724
  H      -1.529674     -4.530143     10.325051
  H      -2.908560     -6.268532      8.280843
  H      -1.399043     -6.561062      9.138444
  H      -0.772689     -6.152656      6.787990
  H      -0.322624     -4.735276      7.702697
  N      -4.707816     -2.954029      4.938546
  H      -5.335786     -3.015605      5.756695
  H       0.198268     -2.567832      6.910740
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751564759225
  N      -3.069734     -3.558571      2.417202
  C      -1.994142     -4.284121      1.723150
  C      -1.571258     -5.543651      2.456364
  N      -2.730694     -6.193603      3.094034
  C      -3.685688     -6.785900      2.138117
  C      -5.039228     -6.916189      2.808815
  N      -5.383721     -5.657278      3.490073
  Mo     -3.935047     -4.420818      3.990891
  N      -2.937675     -5.175741      5.529874
  C      -2.956329     -6.638739      5.491349
  C      -2.323511     -7.122216      4.182292
  H      -3.999629     -6.989259      5.545444
  H      -2.435990     -7.087458      6.346339
  H      -2.621971     -8.153787      3.941895
  H      -1.228508     -7.102641      4.265957
  H      -5.777220     -7.164132      2.033237
  H      -5.035880     -7.758942      3.525798
  H      -3.773609     -6.099051      1.285596
  H      -3.330029     -7.761016      1.761888
  H      -1.098335     -3.651724      1.618525
  H      -2.319968     -4.528143      0.695132
  H      -0.877708     -5.283232      3.264525
  H      -1.044150     -6.231512      1.770776
  C      -1.556397      3.272681      2.906835
  C      -3.052204      3.497686      3.121473
  C      -3.611481      2.759066      4.328508
  O      -3.384481      1.326211      4.239166
  C      -4.244706      0.648783      3.430404
  O      -5.238974      1.131205      2.902397
  N      -3.852079     -0.660438      3.308600
  C      -4.517511     -1.497994      2.322013
  C      -3.602860     -2.448543      1.541281
  C      -4.483273     -3.065560      0.402232
  C      -4.211225     -2.463428     -0.981575
  C      -4.113193     -0.937701     -0.918824
  C      -2.982619     -0.478750      0.035979
  C      -2.454501     -1.623029      0.915655
  C     -10.747544     -0.830195      9.303925
  C     -10.584612     -2.147573      8.546468
  C      -9.152011     -2.346685      8.096194
  O      -9.085558     -3.605973      7.370153
  C      -7.878169     -3.910961      6.841291
  O      -6.872129     -3.207302      6.954764
  N      -7.933586     -5.099600      6.179417
  C      -6.794729     -5.638256      5.474309
  C      -6.810678     -5.459324      3.922754
  C      -7.773389     -6.508270      3.320941
  C      -8.224253     -6.149976      1.904426
  C      -9.112740     -4.887561      1.923109
  C      -8.795561     -3.999586      3.139496
  C      -7.308447     -4.047890      3.490752
  C       0.722967      3.401011      6.368957
  C       0.818171      1.927862      6.764445
  C       0.063957      1.047002      5.789946
  O       0.165936     -0.324961      6.266212
  C      -0.521841     -1.240938      5.546077
  O      -1.156792     -0.988379      4.521129
  N      -0.416108     -2.475683      6.110489
  C      -1.068244     -3.619959      5.521708
  C      -2.038737     -4.404292      6.449277
  C      -2.892568     -3.452120      7.336308
  C      -2.331699     -3.264753      8.748104
  C      -2.287194     -4.590158      9.528120
  C      -1.972693     -5.783940      8.600880
  C      -1.199211     -5.316443      7.367164
  H      -0.974064      3.617693      3.774402
  H      -1.197658      3.818161      2.023090
  H      -1.336321      2.205628      2.758373
  H      -3.620173      3.192572      2.229441
  H      -3.260122      4.570060      3.270934
  H      -4.687490      2.944935      4.447297
  H      -3.086621      3.048900      5.249913
  H      -2.907335     -0.886845      3.640102
  H      -5.009945     -0.828520      1.605773
  H      -5.326671     -2.082885      2.784524
  H      -4.338548     -4.155130      0.371477
  H      -5.542802     -2.913118      0.666989
  H      -5.009082     -2.769286     -1.675204
  H      -3.273879     -2.875895     -1.390730
  H      -3.949227     -0.529497     -1.926304
  H      -5.081582     -0.532970     -0.582340
  H      -3.332875      0.353832      0.663597
  H      -2.133526     -0.086171     -0.542767
  H      -1.835612     -2.277280      0.289145
  H      -1.798596     -1.229915      1.706435
  H     -10.474685      0.029303      8.673508
  H     -10.112412     -0.802549     10.201947
  H     -11.788088     -0.691632      9.626153
  H     -11.243398     -2.162134      7.663818
  H     -10.883874     -2.993682      9.184870
  H      -8.459377     -2.393296      8.950363
  H      -8.819201     -1.536822      7.429603
  H      -8.818292     -5.596382      6.191095
  H      -6.703589     -6.713394      5.699553
  H      -5.906637     -5.143084      5.887424
  H      -7.340200     -7.515693      3.380337
  H      -8.662635     -6.540623      3.972271
  H      -8.759441     -6.994911      1.447991
  H      -7.337672     -5.970831      1.274203
  H      -8.961588     -4.317260      0.994000
  H     -10.174863     -5.174237      1.942727
  H      -9.392572     -4.312457      4.009279
  H      -9.084654     -2.958130      2.935749
  H      -7.062609     -3.309083      4.262127
  H      -6.732934     -3.764555      2.595892
  H       1.273784      4.033080      7.078179
  H      -0.322986      3.742576      6.356217
  H       1.144564      3.575664      5.367748
  H       1.872257      1.610595      6.800154
  H       0.404503      1.779822      7.774530
  H       0.484552      1.104933      4.774548
  H      -1.000454      1.318666      5.730267
  H      -4.484628     -1.961533      4.742873
  H      -0.321184     -4.330762      5.123656
  H      -1.626119     -3.216022      4.665463
  H      -3.003629     -2.477155      6.845416
  H      -3.901330     -3.885730      7.412987
  H      -1.325278     -2.821214      8.694306
  H      -2.949823     -2.530653      9.285783
  H      -3.251750     -4.760118     10.029905
  H      -1.530958     -4.521558     10.324649
  H      -2.912838     -6.260649      8.281989
  H      -1.403944     -6.554717      9.140872
  H      -0.777987     -6.153151      6.789829
  H      -0.323954     -4.734814      7.701300
  N      -4.712370     -2.948291      4.941375
  H      -5.333859     -3.013071      5.764275
  H       0.207896     -2.577080      6.904323
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751585243511
  N      -3.068269     -3.557733      2.414781
  C      -1.993221     -4.282889      1.719616
  C      -1.569967     -5.542590      2.452326
  N      -2.728981     -6.192179      3.091445
  C      -3.684252     -6.785147      2.136211
  C      -5.038214     -6.914902      2.806096
  N      -5.382562     -5.655695      3.487061
  Mo     -3.933979     -4.419908      3.988538
  N      -2.941910     -5.177213      5.530415
  C      -2.960180     -6.640287      5.487453
  C      -2.321421     -7.119882      4.180393
  H      -4.003937     -6.990073      5.534776
  H      -2.444556     -7.091932      6.343826
  H      -2.613655     -8.152979      3.938485
  H      -1.226840     -7.094496      4.267540
  H      -5.775573     -7.162710      2.029998
  H      -5.035605     -7.757802      3.522899
  H      -3.771703     -6.099067      1.282980
  H      -3.328655     -7.760643      1.760907
  H      -1.097582     -3.650428      1.614502
  H      -2.319728     -4.526596      0.691793
  H      -0.875242     -5.282662      3.259669
  H      -1.044260     -6.230705      1.765937
  C      -1.544457      3.274993      2.896027
  C      -3.041331      3.502116      3.101569
  C      -3.609241      2.768474      4.307641
  O      -3.384760      1.334832      4.226083
  C      -4.241357      0.656275      3.414572
  O      -5.230125      1.139357      2.877050
  N      -3.852557     -0.654884      3.302482
  C      -4.517440     -1.497346      2.320011
  C      -3.602112     -2.447572      1.539108
  C      -4.482785     -3.065787      0.400878
  C      -4.210717     -2.465649     -0.983909
  C      -4.112431     -0.939822     -0.923340
  C      -2.982775     -0.479135      0.031608
  C      -2.454168     -1.621947      0.913059
  C     -10.730795     -0.829170      9.315370
  C     -10.569992     -2.146054      8.556587
  C      -9.138046     -2.345680      8.104404
  O      -9.073572     -3.604177      7.376425
  C      -7.867398     -3.909970      6.845741
  O      -6.860300     -3.207439      6.958524
  N      -7.925321     -5.098083      6.182984
  C      -6.788438     -5.637596      5.475165
  C      -6.808700     -5.458286      3.923685
  C      -7.773434     -6.507064      3.324183
  C      -8.226489     -6.149213      1.908177
  C      -9.113627     -4.885764      1.927270
  C      -8.795296     -3.998684      3.143788
  C      -7.307761     -4.046735      3.493249
  C       0.690175      3.398384      6.389645
  C       0.790307      1.924647      6.782302
  C       0.049874      1.042547      5.798361
  O       0.156314     -0.330362      6.270996
  C      -0.528897     -1.247155      5.549247
  O      -1.166964     -0.994879      4.526464
  N      -0.413940     -2.483163      6.109291
  C      -1.063371     -3.629635      5.521857
  C      -2.039806     -4.409027      6.448451
  C      -2.889518     -3.451213      7.333219
  C      -2.329917     -3.265868      8.745833
  C      -2.295784     -4.591056      9.527122
  C      -1.984904     -5.787655      8.601466
  C      -1.206432     -5.324551      7.369355
  H      -0.965972      3.623450      3.764761
  H      -1.181243      3.816504      2.011639
  H      -1.324110      2.207291      2.752783
  H      -3.604421      3.195691      2.206812
  H      -3.248687      4.575084      3.247361
  H      -4.685612      2.956571      4.419340
  H      -3.089637      3.060659      5.231359
  H      -2.911369     -0.883874      3.641512
  H      -5.012926     -0.830312      1.603790
  H      -5.324090     -2.083398      2.785551
  H      -4.338256     -4.155475      0.371542
  H      -5.542309     -2.912987      0.665468
  H      -5.008536     -2.772524     -1.677119
  H      -3.273485     -2.879007     -1.392386
  H      -3.947525     -0.533264     -1.931358
  H      -5.081013     -0.534416     -0.588204
  H      -3.334370      0.353707      0.658131
  H      -2.133671     -0.086231     -0.546918
  H      -1.833967     -2.276051      0.287781
  H      -1.799529     -1.226969      1.704003
  H     -10.458905      0.030810      8.685170
  H     -10.093749     -0.802664     10.212097
  H     -11.770628     -0.690517      9.639896
  H     -11.229940     -2.159376      7.674828
  H     -10.869017     -2.992475      9.194661
  H      -8.444327     -2.394097      8.957551
  H      -8.805428     -1.535183      7.438496
  H      -8.810803     -5.593442      6.195521
  H      -6.697440     -6.712752      5.699996
  H      -5.899059     -5.142887      5.886110
  H      -7.340938     -7.514717      3.383479
  H      -8.661550     -6.538470      3.977085
  H      -8.763192     -6.993997      1.453266
  H      -7.340796     -5.971350      1.276360
  H      -8.961726     -4.315256      0.998411
  H     -10.176131     -5.171001      1.946811
  H      -9.390682     -4.312802      4.014209
  H      -9.085373     -2.957233      2.941487
  H      -7.061600     -3.308367      4.264941
  H      -6.733408     -3.762333      2.598074
  H       1.226341      4.032279      7.108399
  H      -0.358209      3.731710      6.364422
  H       1.123447      3.579722      5.394633
  H       1.845620      1.612847      6.827386
  H       0.367689      1.772268      7.788036
  H       0.479571      1.106078      4.787027
  H      -1.015308      1.308879      5.729439
  H      -4.479299     -1.959300      4.745047
  H      -0.314519     -4.342932      5.131606
  H      -1.615695     -3.229238      4.660304
  H      -2.993973     -2.475548      6.842287
  H      -3.901062     -3.878726      7.407831
  H      -1.320149     -2.830345      8.693036
  H      -2.943880     -2.527183      9.281839
  H      -3.262985     -4.755136     10.025713
  H      -1.542003     -4.525644     10.326244
  H      -2.926838     -6.258793      8.279261
  H      -1.421862     -6.561336      9.143005
  H      -0.787256     -6.163230      6.793392
  H      -0.329948     -4.745911      7.705589
  N      -4.709505     -2.946326      4.939411
  H      -5.331784     -3.012438      5.761556
  H       0.206235     -2.581329      6.906525
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751599926314
  N      -3.068426     -3.556510      2.410411
  C      -1.993449     -4.281045      1.714586
  C      -1.568768     -5.540017      2.447604
  N      -2.726902     -6.189557      3.088463
  C      -3.682774     -6.783499      2.134373
  C      -5.036739     -6.913340      2.804562
  N      -5.381062     -5.653900      3.484939
  Mo     -3.932574     -4.417854      3.985400
  N      -2.943270     -5.176063      5.529330
  C      -2.961067     -6.639028      5.483472
  C      -2.318323     -7.116222      4.178025
  H      -4.005222     -6.987998      5.526114
  H      -2.448836     -7.092541      6.340848
  H      -2.606273     -8.150488      3.935534
  H      -1.224012     -7.086740      4.267017
  H      -5.774052     -7.161499      2.028446
  H      -5.034112     -7.756051      3.521572
  H      -3.770571     -6.098351      1.280399
  H      -3.327147     -7.759295      1.759922
  H      -1.098219     -3.648169      1.608593
  H      -2.320595     -4.525433      0.687148
  H      -0.873072     -5.279399      3.253822
  H      -1.044033     -6.228405      1.760734
  C      -1.519436      3.263278      2.903726
  C      -3.017347      3.498916      3.091505
  C      -3.603775      2.771974      4.292387
  O      -3.385905      1.337074      4.218039
  C      -4.239207      0.659741      3.401824
  O      -5.222656      1.145219      2.856541
  N      -3.853717     -0.652693      3.294458
  C      -4.519624     -1.497742      2.315109
  C      -3.604860     -2.448167      1.533962
  C      -4.487086     -3.069698      0.398666
  C      -4.218689     -2.472090     -0.988000
  C      -4.121523     -0.946026     -0.931175
  C      -2.990792     -0.481991      0.020819
  C      -2.459102     -1.622115      0.904034
  C     -10.717521     -0.830535      9.325723
  C     -10.558403     -2.147074      8.565902
  C      -9.127281     -2.346214      8.110950
  O      -9.064102     -3.604209      7.382047
  C      -7.858995     -3.909664      6.848574
  O      -6.851782     -3.207002      6.958903
  N      -7.918194     -5.097515      6.185795
  C      -6.782804     -5.637121      5.475896
  C      -6.806426     -5.457489      3.924540
  C      -7.771537     -6.506612      3.326544
  C      -8.227113     -6.148883      1.911302
  C      -9.113838     -4.885173      1.931197
  C      -8.794858     -3.998684      3.147855
  C      -7.306873     -4.046018      3.495669
  C       0.662219      3.399402      6.412708
  C       0.766078      1.924594      6.800436
  C       0.035377      1.042510      5.809032
  O       0.148230     -0.331588      6.276242
  C      -0.532842     -1.249534      5.551801
  O      -1.174424     -0.997427      4.531288
  N      -0.407650     -2.486969      6.106412
  C      -1.056411     -3.634570      5.520356
  C      -2.038928     -4.409004      6.445699
  C      -2.887245     -3.445917      7.326502
  C      -2.331435     -3.260401      8.740775
  C      -2.306814     -4.584736      9.524009
  C      -1.997148     -5.783791      8.600908
  C      -1.211455     -5.325431      7.371554
  H      -0.948713      3.610315      3.778051
  H      -1.143887      3.801362      2.022375
  H      -1.301994      2.194502      2.764532
  H      -3.571553      3.195030      2.190343
  H      -3.219991      4.573305      3.233937
  H      -4.680462      2.966063      4.389915
  H      -3.094376      3.064689      5.221586
  H      -2.916092     -0.885042      3.639992
  H      -5.016288     -0.832254      1.598360
  H      -5.325374     -2.083272      2.783069
  H      -4.340903     -4.159266      0.371252
  H      -5.546325     -2.918265      0.665154
  H      -5.017768     -2.781127     -1.678725
  H      -3.282119     -2.885737     -1.397681
  H      -3.958573     -0.541960     -1.940478
  H      -5.089829     -0.540605     -0.595451
  H      -3.342499      0.351601      0.646046
  H      -2.143197     -0.089085     -0.559829
  H      -1.838607     -2.276388      0.279203
  H      -1.804178     -1.224161      1.693324
  H     -10.447230      0.029701      8.695328
  H     -10.078397     -0.804433     10.220908
  H     -11.756512     -0.692153      9.652974
  H     -11.220083     -2.159778      7.685381
  H     -10.856307     -2.993854      9.204081
  H      -8.431794     -2.395338      8.962590
  H      -8.795987     -1.535361      7.444840
  H      -8.804073     -5.592237      6.199136
  H      -6.691470     -6.712201      5.700938
  H      -5.892714     -5.142134      5.885009
  H      -7.338269     -7.514052      3.385144
  H      -8.658463     -6.538683      3.981005
  H      -8.764643     -6.993767      1.457517
  H      -7.342549     -5.971090      1.277962
  H      -8.961626     -4.314385      1.002533
  H     -10.176558     -5.169643      1.950683
  H      -9.388964     -4.313856      4.018904
  H      -9.085953     -2.957271      2.946730
  H      -7.060485     -3.308045      4.267657
  H      -6.733671     -3.760367      2.600073
  H       1.190179      4.032758      7.137966
  H      -0.387450      3.728210      6.381734
  H       1.101208      3.586697      5.421429
  H       1.822426      1.617071      6.850510
  H       0.338360      1.766649      7.803132
  H       0.470727      1.112208      4.800423
  H      -1.030802      1.303355      5.734883
  H      -4.474883     -1.955982      4.745286
  H      -0.306404     -4.350187      5.136907
  H      -1.603730     -3.236870      4.654339
  H      -2.987177     -2.470434      6.834124
  H      -3.900652     -3.869442      7.399087
  H      -1.319425     -2.830214      8.690462
  H      -2.943534     -2.517973      9.273719
  H      -3.277328     -4.744054     10.017734
  H      -1.556855     -4.521454     10.326932
  H      -2.940063     -6.250198      8.274639
  H      -1.440101     -6.559691      9.145374
  H      -0.792280     -6.165980      6.798575
  H      -0.335145     -4.748248      7.710787
  N      -4.705807     -2.943157      4.936788
  H      -5.327212     -3.010702      5.759402
  H       0.210441     -2.583147      6.905506
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751606095827
  N      -3.066708     -3.554065      2.410073
  C      -1.990785     -4.278329      1.715443
  C      -1.565926     -5.536314      2.449980
  N      -2.724622     -6.185840      3.089774
  C      -3.679342     -6.779830      2.134631
  C      -5.034567     -6.909890      2.802479
  N      -5.380348     -5.650452      3.482004
  Mo     -3.932192     -4.414792      3.984403
  N      -2.948360     -5.174370      5.532285
  C      -2.965973     -6.637175      5.483107
  C      -2.317509     -7.112199      4.180202
  H      -4.010602     -6.985228      5.519522
  H      -2.458342     -7.092630      6.342179
  H      -2.601947     -8.147150      3.936180
  H      -1.223581     -7.079899      4.272555
  H      -5.770291     -7.158108      2.024767
  H      -5.033306     -7.752636      3.519427
  H      -3.765669     -6.095122      1.280246
  H      -3.323280     -7.755851      1.761120
  H      -1.095649     -3.645310      1.609703
  H      -2.317150     -4.523831      0.688052
  H      -0.871432     -5.274509      3.256761
  H      -1.040207     -6.224925      1.764058
  C      -1.513575      3.275695      2.894724
  C      -3.012410      3.505331      3.081811
  C      -3.598262      2.778243      4.282610
  O      -3.378600      1.343528      4.209551
  C      -4.231908      0.664567      3.394323
  O      -5.216365      1.149000      2.849820
  N      -3.847031     -0.648351      3.288639
  C      -4.516582     -1.494741      2.312668
  C      -3.605175     -2.448201      1.531710
  C      -4.491099     -3.073856      0.401381
  C      -4.228528     -2.480716     -0.988257
  C      -4.130772     -0.954525     -0.937322
  C      -2.996697     -0.487218      0.008992
  C      -2.461670     -1.623957      0.894626
  C     -10.707212     -0.838623      9.341195
  C     -10.550478     -2.153396      8.577706
  C      -9.120578     -2.351493      8.118553
  O      -9.059143     -3.607839      7.386712
  C      -7.854965     -3.912227      6.849735
  O      -6.847820     -3.209143      6.957992
  N      -7.915436     -5.098753      6.184856
  C      -6.780897     -5.637707      5.473391
  C      -6.805629     -5.455875      3.922447
  C      -7.769759     -6.504443      3.322538
  C      -8.224682     -6.144756      1.907616
  C      -9.110815     -4.880670      1.928274
  C      -8.794387     -3.997099      3.147568
  C      -7.306721     -4.043760      3.497144
  C       0.649845      3.393663      6.423459
  C       0.741801      1.919757      6.817083
  C       0.035332      1.034557      5.810794
  O       0.143694     -0.338273      6.281329
  C      -0.528669     -1.258636      5.551716
  O      -1.164957     -1.009259      4.527230
  N      -0.398325     -2.495819      6.104968
  C      -1.050136     -3.643416      5.521980
  C      -2.039304     -4.410083      6.446816
  C      -2.882667     -3.439460      7.324678
  C      -2.328729     -3.255709      8.740054
  C      -2.316323     -4.579348      9.524717
  C      -2.013258     -5.781008      8.603294
  C      -1.219524     -5.329673      7.376450
  H      -0.944282      3.626268      3.768509
  H      -1.140831      3.814831      2.012798
  H      -1.289457      2.208329      2.756305
  H      -3.564863      3.200835      2.179686
  H      -3.218170      4.579190      3.224928
  H      -4.675452      2.970775      4.378099
  H      -3.090779      3.073484      5.212142
  H      -2.908972     -0.881051      3.632809
  H      -5.012698     -0.830095      1.594742
  H      -5.323245     -2.076867      2.783479
  H      -4.343414     -4.163247      0.376967
  H      -5.549523     -2.923389      0.671405
  H      -5.030682     -2.791710     -1.674554
  H      -3.293878     -2.896213     -1.400562
  H      -3.971251     -0.554569     -1.948853
  H      -5.097836     -0.547617     -0.599729
  H      -3.346434      0.348531      0.632121
  H      -2.151088     -0.096321     -0.575888
  H      -1.842972     -2.280100      0.270104
  H      -1.804411     -1.222945      1.680359
  H     -10.438888      0.023071      8.711898
  H     -10.065233     -0.814681     10.234439
  H     -11.745104     -0.700951      9.672302
  H     -11.214535     -2.163608      7.698969
  H     -10.846947     -3.001675      9.214589
  H      -8.422758     -2.402865      8.968154
  H      -8.791002     -1.539137      7.453439
  H      -8.801843     -5.592570      6.197472
  H      -6.689108     -6.712864      5.697950
  H      -5.890788     -5.142339      5.882004
  H      -7.335731     -7.511678      3.379916
  H      -8.656886     -6.538326      3.976618
  H      -8.762106     -6.988926      1.452387
  H      -7.339779     -5.965999      1.275159
  H      -8.955508     -4.307929      1.001337
  H     -10.173884     -5.164035      1.944117
  H      -9.389157     -4.315241      4.017122
  H      -9.086450     -2.955480      2.949031
  H      -7.062058     -3.307964      4.271777
  H      -6.732639     -3.754538      2.603294
  H       1.161298      4.027565      7.159971
  H      -0.397987      3.725381      6.366259
  H       1.112877      3.577520      5.442562
  H       1.796445      1.611650      6.893239
  H       0.290226      1.763923      7.809552
  H       0.493794      1.103966      4.812445
  H      -1.029578      1.291415      5.712050
  H      -4.473217     -1.951985      4.742509
  H      -0.300509     -4.362808      5.145384
  H      -1.592490     -3.248081      4.651745
  H      -2.975825     -2.463999      6.831038
  H      -3.899048     -3.855815      7.396663
  H      -1.313652     -2.832983      8.691585
  H      -2.936409     -2.508002      9.270453
  H      -3.289773     -4.731163     10.015013
  H      -1.568698     -4.521125     10.330165
  H      -2.959014     -6.239396      8.274113
  H      -1.464374     -6.561328      9.149803
  H      -0.803717     -6.173558      6.806032
  H      -0.341142     -4.756962      7.717889
  N      -4.704317     -2.938600      4.934665
  H      -5.324805     -3.006603      5.757674
  H       0.207385     -2.588045      6.913759
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751613577006
  N      -3.067950     -3.552182      2.407084
  C      -1.991315     -4.275239      1.712401
  C      -1.565077     -5.532941      2.446895
  N      -2.723079     -6.183048      3.087310
  C      -3.677984     -6.777299      2.132305
  C      -5.033111     -6.908006      2.800368
  N      -5.379256     -5.649292      3.481110
  Mo     -3.931476     -4.413062      3.982538
  N      -2.948614     -5.173506      5.530983
  C      -2.964657     -6.636300      5.479834
  C      -2.314794     -7.109656      4.177023
  H      -4.009062     -6.985051      5.515308
  H      -2.457352     -7.092509      6.338757
  H      -2.597274     -8.144890      3.931993
  H      -1.220958     -7.075441      4.269974
  H      -5.769020     -7.155665      2.022607
  H      -5.031607     -7.751331      3.516615
  H      -3.764617     -6.092619      1.278001
  H      -3.321596     -7.753157      1.758635
  H      -1.096864     -3.641160      1.606579
  H      -2.317595     -4.521057      0.685029
  H      -0.870404     -5.270452      3.253322
  H      -1.039216     -6.221292      1.760841
  C      -1.491201      3.256299      2.888555
  C      -2.988910      3.497914      3.067949
  C      -3.584876      2.780596      4.269490
  O      -3.373751      1.344304      4.202565
  C      -4.227770      0.667496      3.386657
  O      -5.207445      1.155614      2.836849
  N      -3.848021     -0.647179      3.285211
  C      -4.518767     -1.493980      2.310795
  C      -3.607913     -2.447144      1.528822
  C      -4.494265     -3.073468      0.399443
  C      -4.232226     -2.481240     -0.990622
  C      -4.135661     -0.954945     -0.940497
  C      -3.001586     -0.486342      0.005219
  C      -2.465344     -1.622489      0.890784
  C     -10.700549     -0.841909      9.351712
  C     -10.544582     -2.155859      8.586610
  C      -9.115580     -2.352968      8.124367
  O      -9.054950     -3.608791      7.391715
  C      -7.851555     -3.912045      6.852313
  O      -6.844460     -3.208814      6.960013
  N      -7.912441     -5.098191      6.186672
  C      -6.778212     -5.636058      5.473792
  C      -6.804288     -5.455262      3.922652
  C      -7.768808     -6.504262      3.324240
  C      -8.225846     -6.145431      1.909842
  C      -9.111873     -4.881262      1.931033
  C      -8.794098     -3.997123      3.149621
  C      -7.305952     -4.043502      3.497059
  C       0.623865      3.395915      6.439816
  C       0.722248      1.921606      6.830052
  C       0.022246      1.035336      5.820159
  O       0.136207     -0.338022      6.287496
  C      -0.533131     -1.259111      5.555790
  O      -1.172869     -1.008652      4.533794
  N      -0.395878     -2.497926      6.103995
  C      -1.048319     -3.645246      5.521505
  C      -2.039901     -4.409483      6.445918
  C      -2.883806     -3.437537      7.321775
  C      -2.331876     -3.253255      8.737806
  C      -2.322211     -4.576403      9.523254
  C      -2.017719     -5.778707      8.603373
  C      -1.221913     -5.328524      7.377401
  H      -0.923365      3.606130      3.763604
  H      -1.110311      3.789070      2.006212
  H      -1.274888      2.186500      2.755629
  H      -3.539565      3.192984      2.164950
  H      -3.187454      4.573946      3.204871
  H      -4.661201      2.980467      4.358915
  H      -3.079769      3.076373      5.200084
  H      -2.912454     -0.883085      3.633834
  H      -5.015994     -0.829369      1.593597
  H      -5.324520     -2.076327      2.782803
  H      -4.347014     -4.162895      0.375868
  H      -5.552554     -2.922237      0.669642
  H      -5.034384     -2.793144     -1.676531
  H      -3.297343     -2.896270     -1.402860
  H      -3.976915     -0.555295     -1.952236
  H      -5.102939     -0.548708     -0.602724
  H      -3.351799      0.349309      0.628415
  H      -2.156483     -0.094984     -0.580091
  H      -1.846612     -2.278640      0.266218
  H      -1.808088     -1.220583      1.676068
  H     -10.433905      0.020527      8.722714
  H     -10.056834     -0.818465     10.243741
  H     -11.737872     -0.705034      9.684898
  H     -11.210311     -2.165502      7.709152
  H     -10.839449     -3.004870      9.223193
  H      -8.416006     -2.404385      8.972550
  H      -8.787815     -1.540021      7.459028
  H      -8.798205     -5.593105      6.200851
  H      -6.684918     -6.711036      5.698674
  H      -5.888234     -5.139472      5.881238
  H      -7.334517     -7.511343      3.381279
  H      -8.655117     -6.538019      3.979470
  H      -8.764258     -6.989831      1.456212
  H      -7.341961     -5.967563      1.275657
  H      -8.957620     -4.308904      1.003679
  H     -10.174920     -5.164617      1.948174
  H      -9.387798     -4.314969      4.019984
  H      -9.086555     -2.955641      2.950931
  H      -7.059859     -3.307123      4.270691
  H      -6.733230     -3.755297      2.602058
  H       1.132227      4.030512      7.177861
  H      -0.425311      3.723202      6.382650
  H       1.086793      3.583691      5.459600
  H       1.778296      1.618593      6.907568
  H       0.269417      1.761179      7.821247
  H       0.482520      1.109752      4.822956
  H      -1.043748      1.287203      5.719906
  H      -4.471633     -1.950504      4.742258
  H      -0.298764     -4.365582      5.146698
  H      -1.588983     -3.249549      4.650377
  H      -2.975700     -2.462920      6.826252
  H      -3.900281     -3.853470      7.393785
  H      -1.316016     -2.831693      8.691472
  H      -2.939504     -2.504448      9.266847
  H      -3.297020     -4.727230     10.011144
  H      -1.576450     -4.518162     10.330400
  H      -2.962860     -6.237717      8.273477
  H      -1.469824     -6.558558      9.151693
  H      -0.805139     -6.172987      6.808514
  H      -0.344146     -4.755450      7.719497
  N      -4.702534     -2.937343      4.933486
  H      -5.323079     -3.005955      5.756473
  H       0.212266     -2.590729      6.910822
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751617036099
  N      -3.067571     -3.553755      2.405290
  C      -1.990982     -4.277519      1.711347
  C      -1.565006     -5.534918      2.446672
  N      -2.723325     -6.184480      3.087036
  C      -3.678300     -6.778645      2.131906
  C      -5.033550     -6.908421      2.799867
  N      -5.379139     -5.649570      3.480489
  Mo     -3.931057     -4.413515      3.981371
  N      -2.948308     -5.173681      5.530175
  C      -2.964313     -6.636480      5.479930
  C      -2.315593     -7.111263      4.176826
  H      -4.008635     -6.985378      5.516867
  H      -2.456310     -7.092012      6.338861
  H      -2.600042     -8.146004      3.932160
  H      -1.221628     -7.079170      4.269193
  H      -5.769619     -7.155760      2.022127
  H      -5.032555     -7.751623      3.516254
  H      -3.764469     -6.094257      1.277317
  H      -3.322275     -7.754778      1.758649
  H      -1.096516     -3.643519      1.605031
  H      -2.317248     -4.524080      0.684095
  H      -0.870656     -5.272053      3.253272
  H      -1.038845     -6.223654      1.761261
  C      -1.495264      3.257102      2.892181
  C      -2.992828      3.497481      3.074599
  C      -3.586401      2.776628      4.275419
  O      -3.373415      1.340661      4.205083
  C      -4.227802      0.664356      3.388873
  O      -5.209292      1.152344      2.842115
  N      -3.846201     -0.649258      3.283381
  C      -4.517296     -1.494833      2.308115
  C      -3.606917     -2.448841      1.526496
  C      -4.492851     -3.075144      0.396956
  C      -4.230963     -2.482604     -0.992985
  C      -4.134138     -0.956396     -0.942355
  C      -2.999353     -0.488529      0.002857
  C      -2.463828     -1.625006      0.888494
  C     -10.692241     -0.837968      9.354986
  C     -10.538674     -2.151524      8.588743
  C      -9.110289     -2.350685      8.125545
  O      -9.051947     -3.606400      7.392549
  C      -7.849373     -3.910869      6.852226
  O      -6.841272     -3.209143      6.959993
  N      -7.911980     -5.096654      6.186090
  C      -6.778292     -5.635397      5.472958
  C      -6.804047     -5.454774      3.921818
  C      -7.768797     -6.503493      3.323407
  C      -8.226115     -6.144519      1.909173
  C      -9.111859     -4.880095      1.930756
  C      -8.793492     -3.996044      3.149303
  C      -7.305261     -4.042815      3.496136
  C       0.617221      3.396628      6.441530
  C       0.712937      1.922682      6.833464
  C       0.020425      1.035343      5.819331
  O       0.132588     -0.337675      6.288178
  C      -0.532890     -1.259623      5.554104
  O      -1.170264     -1.009591      4.530363
  N      -0.395400     -2.498532      6.101976
  C      -1.047630     -3.646269      5.520389
  C      -2.039963     -4.409089      6.445043
  C      -2.884672     -3.436536      7.319255
  C      -2.334240     -3.251300      8.735668
  C      -2.324974     -4.573823      9.522123
  C      -2.019167     -5.776768      8.603553
  C      -1.222540     -5.327077      7.378062
  H      -0.926574      3.604455      3.767707
  H      -1.115586      3.792830      2.011120
  H      -1.278841      2.187753      2.755857
  H      -3.544912      3.193876      2.172097
  H      -3.191623      4.573163      3.213645
  H      -4.662865      2.974787      4.366615
  H      -3.080382      3.071020      5.205867
  H      -2.910334     -0.885141      3.631364
  H      -5.013568     -0.829592      1.590825
  H      -5.323696     -2.076548      2.779670
  H      -4.345079     -4.164505      0.373210
  H      -5.551198     -2.924140      0.667166
  H      -5.033377     -2.794131     -1.678781
  H      -3.296247     -2.897602     -1.405557
  H      -3.975959     -0.556255     -1.953962
  H      -5.101161     -0.550123     -0.603910
  H      -3.348501      0.347627      0.625977
  H      -2.154060     -0.098317     -0.582955
  H      -1.845762     -2.281847      0.263944
  H      -1.806089     -1.223449      1.673604
  H     -10.424339      0.024521      8.726605
  H     -10.048271     -0.816250     10.246871
  H     -11.729265     -0.699601      9.688442
  H     -11.204834     -2.159362      7.711594
  H     -10.834608     -3.000555      9.224764
  H      -8.410365     -2.403236      8.973382
  H      -8.781719     -1.538042      7.460224
  H      -8.798089     -5.590924      6.200678
  H      -6.685670     -6.710467      5.697815
  H      -5.887925     -5.139471      5.880392
  H      -7.334612     -7.510637      3.380072
  H      -8.655003     -6.537220      3.978794
  H      -8.765035     -6.988755      1.455847
  H      -7.342391     -5.967168      1.274581
  H      -8.957865     -4.307652      1.003399
  H     -10.174929     -5.163328      1.948247
  H      -9.387082     -4.313681      4.019800
  H      -9.085700     -2.954484      2.950603
  H      -7.058632     -3.306346      4.269496
  H      -6.732766     -3.755100      2.600830
  H       1.122947      4.031553      7.181109
  H      -0.431282      3.724867      6.379286
  H       1.084932      3.582980      5.463264
  H       1.768467      1.619806      6.918582
  H       0.253205      1.762952      7.821613
  H       0.487444      1.110144      4.825232
  H      -1.045203      1.285856      5.711899
  H      -4.469825     -1.950541      4.740290
  H      -0.297979     -4.367139      5.146800
  H      -1.587606     -3.251261      4.648510
  H      -2.975960     -2.462534      6.822387
  H      -3.900957     -3.852913      7.390904
  H      -1.318305     -2.829394      8.690471
  H      -2.942595     -2.502124      9.263498
  H      -3.300143     -4.724413     10.009369
  H      -1.579811     -4.514763     10.329743
  H      -2.963603     -6.237099      8.273413
  H      -1.471388     -6.555802      9.153233
  H      -0.804485     -6.171823      6.810548
  H      -0.345416     -4.753236      7.720387
  N      -4.701161     -2.937253      4.931800
  H      -5.321518     -3.005658      5.755073
  H       0.210485     -2.590529      6.910637
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751621913783
  N      -3.066604     -3.553680      2.402663
  C      -1.990186     -4.277938      1.709008
  C      -1.564206     -5.535063      2.444932
  N      -2.722674     -6.184190      3.085460
  C      -3.677954     -6.777966      2.130220
  C      -5.033398     -6.906821      2.797906
  N      -5.378372     -5.648099      3.478989
  Mo     -3.929736     -4.412609      3.979439
  N      -2.948992     -5.174133      5.529346
  C      -2.965118     -6.636884      5.477952
  C      -2.315427     -7.111468      4.175072
  H      -4.009517     -6.985669      5.513658
  H      -2.458311     -7.092954      6.337341
  H      -2.600297     -8.145916      3.929724
  H      -1.221484     -7.080148      4.267997
  H      -5.769593     -7.153379      2.020010
  H      -5.033122     -7.750241      3.514033
  H      -3.763532     -6.093756      1.275431
  H      -3.322492     -7.754382      1.757216
  H      -1.095782     -3.643994      1.601960
  H      -2.316774     -4.525186      0.681988
  H      -0.870010     -5.271822      3.251540
  H      -1.037825     -6.224045      1.759968
  C      -1.486875      3.251409      2.879312
  C      -2.983598      3.495608      3.063509
  C      -3.576979      2.778421      4.266802
  O      -3.366347      1.341975      4.198880
  C      -4.222867      0.665551      3.384910
  O      -5.204822      1.153951      2.839348
  N      -3.842569     -0.648354      3.280034
  C      -4.515154     -1.493833      2.305745
  C      -3.606043     -2.448837      1.523771
  C      -4.492922     -3.075000      0.395103
  C      -4.232571     -2.482294     -0.995049
  C      -4.135239     -0.956136     -0.944039
  C      -2.998627     -0.489060     -0.000680
  C      -2.463051     -1.625806      0.884590
  C     -10.677812     -0.837573      9.367083
  C     -10.527364     -2.150026      8.598377
  C      -9.100254     -2.350198      8.131731
  O      -9.044771     -3.605347      7.397519
  C      -7.843643     -3.910241      6.854351
  O      -6.834729     -3.209529      6.960983
  N      -7.908578     -5.095139      6.186856
  C      -6.775906     -5.634322      5.472368
  C      -6.802819     -5.453215      3.921380
  C      -7.768077     -6.501503      3.323103
  C      -8.226671     -6.141721      1.909494
  C      -9.111934     -4.876872      1.932573
  C      -8.792752     -3.993986      3.151749
  C      -7.304219     -4.040860      3.497025
  C       0.585787      3.397167      6.454082
  C       0.679630      1.924070      6.849227
  C       0.010644      1.032598      5.822949
  O       0.122355     -0.339627      6.294336
  C      -0.534211     -1.264190      5.555671
  O      -1.168974     -1.016022      4.529755
  N      -0.391329     -2.503501      6.101048
  C      -1.043447     -3.651979      5.520934
  C      -2.039655     -4.410851      6.444648
  C      -2.883393     -3.435498      7.316440
  C      -2.335315     -3.250722      8.733744
  C      -2.331773     -4.572704      9.521119
  C      -2.026234     -5.777111      8.604214
  C      -1.226138     -5.329650      7.380417
  H      -0.916357      3.598737      3.753719
  H      -1.106880      3.784906      1.997055
  H      -1.273354      2.181229      2.744559
  H      -3.537871      3.190578      2.162839
  H      -3.179721      4.572119      3.199541
  H      -4.652948      2.978680      4.358850
  H      -3.069185      3.073715      5.195915
  H      -2.906602     -0.884686      3.627459
  H      -5.011639     -0.828461      1.588732
  H      -5.321490     -2.074822      2.778263
  H      -4.344916     -4.164320      0.371262
  H      -5.551000     -2.923948      0.666428
  H      -5.036047     -2.793341     -1.679820
  H      -3.298531     -2.897411     -1.408971
  H      -3.978785     -0.555523     -1.955714
  H      -5.101574     -0.549756     -0.603755
  H      -3.345892      0.347790      0.622662
  H      -2.153702     -0.100167     -0.587908
  H      -1.846173     -2.283437      0.259697
  H      -1.804213     -1.224394      1.668886
  H     -10.410078      0.025614      8.739581
  H     -10.032112     -0.818031     10.257770
  H     -11.714045     -0.698445      9.702649
  H     -11.195450     -2.155578      7.722679
  H     -10.822916     -2.999755      9.233619
  H      -8.398545     -2.404041      8.978006
  H      -8.772437     -1.537234      7.466428
  H      -8.794890     -5.589004      6.202645
  H      -6.683329     -6.709499      5.696847
  H      -5.884983     -5.138710      5.878985
  H      -7.333783     -7.508673      3.378528
  H      -8.653727     -6.535763      3.979216
  H      -8.766566     -6.985534      1.456547
  H      -7.343549     -5.964772      1.273946
  H      -8.958083     -4.303570      1.005710
  H     -10.175096     -5.159732      1.950185
  H      -9.385536     -4.312623      4.022414
  H      -9.085367     -2.952304      2.954229
  H      -7.056732     -3.304919      4.270642
  H      -6.732627     -3.752753      2.601279
  H       1.078749      4.034296      7.200376
  H      -0.462259      3.723085      6.375154
  H       1.068300      3.583361      5.482943
  H       1.734582      1.625599      6.954872
  H       0.201693      1.763145      7.828526
  H       0.495885      1.110128      4.837704
  H      -1.054289      1.276532      5.695647
  H      -4.466414     -1.948744      4.736860
  H      -0.293467     -4.374760      5.151865
  H      -1.580079     -3.258398      4.646331
  H      -2.971624     -2.462028      6.818079
  H      -3.900462     -3.850115      7.387098
  H      -1.317964     -2.831692      8.691006
  H      -2.942660     -2.499221      9.259544
  H      -3.308719     -4.720230     10.005740
  H      -1.588659     -4.515037     10.330702
  H      -2.970478     -6.236784      8.272441
  H      -1.481055     -6.556563      9.155933
  H      -0.807601     -6.175605      6.815078
  H      -0.349057     -4.756713      7.724299
  N      -4.697798     -2.935273      4.929559
  H      -5.317694     -3.003284      5.753273
  H       0.209079     -2.593358      6.914030
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751626267151
  N      -3.065591     -3.553841      2.399429
  C      -1.989375     -4.278783      1.706270
  C      -1.563535     -5.535320      2.443288
  N      -2.722320     -6.183906      3.083766
  C      -3.677869     -6.777151      2.128312
  C      -5.033702     -6.904807      2.795357
  N      -5.377679     -5.646265      3.477250
  Mo     -3.928331     -4.411566      3.977161
  N      -2.950176     -5.174817      5.528552
  C      -2.966434     -6.637455      5.475914
  C      -2.315866     -7.111730      4.173213
  H      -4.010895     -6.986171      5.510253
  H      -2.460802     -7.094162      6.335652
  H      -2.601409     -8.145833      3.927186
  H      -1.221935     -7.081367      4.266542
  H      -5.769883     -7.150029      2.017005
  H      -5.034693     -7.748717      3.510913
  H      -3.762489     -6.093208      1.273222
  H      -3.323112     -7.753965      1.755723
  H      -1.095028     -3.644978      1.598290
  H      -2.316224     -4.527118      0.679563
  H      -0.869746     -5.271485      3.250109
  H      -1.036704     -6.224696      1.759083
  C      -1.474733      3.246865      2.863409
  C      -2.970555      3.494411      3.051020
  C      -3.562565      2.780780      4.257289
  O      -3.354448      1.343839      4.191842
  C      -4.213804      0.667625      3.380356
  O      -5.196319      1.156982      2.836721
  N      -3.835652     -0.646783      3.275563
  C      -4.511160     -1.491688      2.302713
  C      -3.604621     -2.448905      1.520329
  C      -4.493672     -3.074785      0.393329
  C      -4.235895     -2.482235     -0.997434
  C      -4.136510     -0.956219     -0.946288
  C      -2.996442     -0.490987     -0.006324
  C      -2.461309     -1.628093      0.878840
  C     -10.661511     -0.840115      9.385550
  C     -10.514525     -2.150342      8.612419
  C      -9.088900     -2.350621      8.141263
  O      -9.036387     -3.604479      7.404555
  C      -7.837065     -3.909132      6.857426
  O      -6.827425     -3.209251      6.962602
  N      -7.904624     -5.092742      6.187907
  C      -6.773114     -5.632571      5.471945
  C      -6.801536     -5.450962      3.921075
  C      -7.767975     -6.498328      3.322992
  C      -8.227445     -6.137624      1.909870
  C      -9.111194     -4.871617      1.934003
  C      -8.791190     -3.990285      3.154039
  C      -7.302455     -4.037957      3.498115
  C       0.544140      3.397291      6.467338
  C       0.627518      1.925896      6.870795
  C       0.000778      1.028100      5.823431
  O       0.107246     -0.342553      6.300776
  C      -0.535357     -1.270924      5.554888
  O      -1.164260     -1.026286      4.524417
  N      -0.385315     -2.510303      6.097858
  C      -1.037216     -3.660380      5.520457
  C      -2.038824     -4.413276      6.443606
  C      -2.880410     -3.433320      7.312203
  C      -2.334910     -3.248631      8.730452
  C      -2.339442     -4.569597      9.519567
  C      -2.035258     -5.776555      8.605247
  C      -1.230779     -5.333246      7.383114
  H      -0.901533      3.594022      3.736121
  H      -1.095626      3.778641      1.979762
  H      -1.263718      2.176096      2.729533
  H      -3.527961      3.187968      2.152703
  H      -3.164075      4.571668      3.184419
  H      -4.637991      2.982954      4.351109
  H      -3.052243      3.077015      5.184714
  H      -2.899773     -0.884516      3.622242
  H      -5.007303     -0.825792      1.585980
  H      -5.317944     -2.070928      2.776651
  H      -4.345752     -4.164112      0.369398
  H      -5.551190     -2.923403      0.666646
  H      -5.041486     -2.792125     -1.680231
  H      -3.303403     -2.898395     -1.413757
  H      -3.982710     -0.555301     -1.958254
  H      -5.101304     -0.548764     -0.602905
  H      -3.340010      0.347384      0.616989
  H      -2.152016     -0.104924     -0.596147
  H      -1.846730     -2.287411      0.253485
  H      -1.800440     -1.227156      1.661655
  H     -10.394256      0.024718      8.760095
  H     -10.013696     -0.824042     10.274774
  H     -11.696819     -0.700760      9.723874
  H     -11.185070     -2.152406      7.738588
  H     -10.809207     -3.001738      9.245828
  H      -8.384869     -2.406439      8.985470
  H      -8.762464     -1.536593      7.476601
  H      -8.791043     -5.586335      6.205357
  H      -6.680721     -6.707841      5.696055
  H      -5.881471     -5.137368      5.877567
  H      -7.334240     -7.505788      3.377332
  H      -8.653160     -6.532521      3.979717
  H      -8.768932     -6.980691      1.457439
  H      -7.344727     -5.961920      1.273445
  H      -8.956420     -4.297475      1.007817
  H     -10.174694     -5.153216      1.951052
  H      -9.383434     -4.309956      4.024664
  H      -9.083831     -2.948353      2.957876
  H      -7.053953     -3.302770      4.272146
  H      -6.731432     -3.749559      2.602106
  H       1.012586      4.037812      7.226441
  H      -0.500953      3.722211      6.353589
  H       1.057583      3.580372      5.511521
  H       1.678809      1.631553      7.016888
  H       0.113878      1.766329      7.832078
  H       0.520592      1.107859      4.855960
  H      -1.060744      1.263189      5.657918
  H      -4.460706     -1.946602      4.734231
  H      -0.286678     -4.386052      5.158530
  H      -1.568947     -3.269875      4.641458
  H      -2.964345     -2.460603      6.811759
  H      -3.898767     -3.844886      7.381875
  H      -1.315581     -2.834096      8.690415
  H      -2.940324     -2.493612      9.253432
  H      -3.318640     -4.712341     10.001043
  H      -1.598804     -4.513782     10.331521
  H      -2.979664     -6.234719      8.271676
  H      -1.493819     -6.556639      9.159744
  H      -0.812480     -6.181311      6.820750
  H      -0.353220     -4.761885      7.728494
  N      -4.693450     -2.932761      4.927047
  H      -5.313113     -3.000493      5.750939
  H       0.203981     -2.595963      6.919384
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751629392666
  N      -3.064630     -3.553236      2.398724
  C      -1.989006     -4.278581      1.705014
  C      -1.563504     -5.535340      2.441719
  N      -2.722351     -6.183551      3.082464
  C      -3.678385     -6.776348      2.127248
  C      -5.034154     -6.903524      2.794501
  N      -5.377363     -5.644924      3.476657
  Mo     -3.927421     -4.410874      3.976466
  N      -2.950159     -5.175294      5.527905
  C      -2.967266     -6.637883      5.474313
  C      -2.315999     -7.111559      4.171798
  H      -4.011975     -6.985976      5.507170
  H      -2.462877     -7.095484      6.334270
  H      -2.601174     -8.145719      3.925466
  H      -1.222119     -7.080814      4.265467
  H      -5.770591     -7.148307      2.016263
  H      -5.035427     -7.747555      3.509925
  H      -3.762909     -6.092313      1.272211
  H      -3.324090     -7.753274      1.754529
  H      -1.094425     -3.645195      1.596738
  H      -2.316349     -4.526657      0.678416
  H      -0.869300     -5.272019      3.248335
  H      -1.037174     -6.224815      1.757212
  C      -1.464901      3.241191      2.852013
  C      -2.960105      3.493005      3.039551
  C      -3.553404      2.784187      4.248023
  O      -3.348836      1.346589      4.186549
  C      -4.209421      0.670259      3.376279
  O      -5.190981      1.160313      2.831599
  N      -3.833782     -0.645123      3.274550
  C      -4.509790     -1.490733      2.302624
  C      -3.603600     -2.448036      1.519865
  C      -4.493426     -3.073673      0.393264
  C      -4.236718     -2.480535     -0.997526
  C      -4.136705     -0.954570     -0.945901
  C      -2.995406     -0.490192     -0.007071
  C      -2.460321     -1.627562      0.877845
  C     -10.655039     -0.842430      9.394312
  C     -10.509048     -2.151719      8.619412
  C      -9.083962     -2.351364      8.146290
  O      -9.032197     -3.604608      7.408468
  C      -7.833557     -3.908818      6.859599
  O      -6.823919     -3.208728      6.963576
  N      -7.901925     -5.091927      6.189321
  C      -6.771096     -5.631810      5.472373
  C      -6.800855     -5.449565      3.921627
  C      -7.767862     -6.496594      3.323827
  C      -8.228150     -6.135300      1.911076
  C      -9.111545     -4.869059      1.936076
  C      -8.790931     -3.988494      3.156456
  C      -7.301990     -4.036320      3.499634
  C       0.516916      3.396893      6.476354
  C       0.600190      1.925919      6.881529
  C      -0.006185      1.025208      5.824720
  O       0.102586     -0.345393      6.302143
  C      -0.535381     -1.275363      5.554435
  O      -1.164648     -1.032196      4.523825
  N      -0.380066     -2.514974      6.095416
  C      -1.032289     -3.665796      5.519827
  C      -2.037358     -4.415018      6.442715
  C      -2.876985     -3.431623      7.309408
  C      -2.332984     -3.247732      8.728334
  C      -2.343714     -4.568187      9.518221
  C      -2.040536     -5.776623      8.605357
  C      -1.232938     -5.335924      7.384371
  H      -0.890421      3.588892      3.723660
  H      -1.084825      3.769898      1.966957
  H      -1.256758      2.169586      2.720479
  H      -3.518673      3.185309      2.142342
  H      -3.151071      4.571066      3.169986
  H      -4.628270      2.989294      4.341913
  H      -3.041947      3.081679      5.174468
  H      -2.898167     -0.883454      3.621549
  H      -5.006631     -0.825201      1.586090
  H      -5.316064     -2.070069      2.777390
  H      -4.345329     -4.162972      0.368722
  H      -5.550762     -2.922673      0.667435
  H      -5.042984     -2.789942     -1.679735
  H      -3.304721     -2.896824     -1.414843
  H      -3.983883     -0.553260     -1.957870
  H      -5.100931     -0.546847     -0.601235
  H      -3.337677      0.348575      0.616394
  H      -2.151229     -0.104869     -0.597733
  H      -1.846316     -2.287072      0.252148
  H      -1.798925     -1.226936      1.660349
  H     -10.388332      0.023175      8.769686
  H     -10.006310     -0.827557     10.282887
  H     -11.689993     -0.703404      9.733878
  H     -11.180728     -2.152762      7.746454
  H     -10.802862     -3.003907      9.252180
  H      -8.378858     -2.407830      8.989551
  H      -8.758455     -1.536731      7.481921
  H      -8.788236     -5.585676      6.207903
  H      -6.678750     -6.707164      5.696038
  H      -5.879004     -5.136904      5.877375
  H      -7.334211     -7.504144      3.377524
  H      -8.652621     -6.530945      3.981093
  H      -8.770089     -6.978115      1.458714
  H      -7.345783     -5.959564      1.274214
  H      -8.956771     -4.294438      1.010193
  H     -10.175127     -5.150346      1.953212
  H      -9.382519     -4.308899      4.027265
  H      -9.083869     -2.946486      2.961171
  H      -7.053064     -3.301581      4.273942
  H      -6.731469     -3.747454      2.603454
  H       0.972028      4.039379      7.241894
  H      -0.527640      3.717971      6.347460
  H       1.043448      3.581760      5.528027
  H       1.650291      1.636240      7.044436
  H       0.072008      1.764321      7.834538
  H       0.527090      1.108818      4.864837
  H      -1.066611      1.253491      5.644124
  H      -4.458200     -1.945345      4.733897
  H      -0.281993     -4.393632      5.161862
  H      -1.561309     -3.276782      4.638575
  H      -2.957184     -2.458909      6.808355
  H      -3.896752     -3.839925      7.377670
  H      -1.312135     -2.837079      8.689413
  H      -2.936556     -2.490249      9.249810
  H      -3.324633     -4.707596      9.997146
  H      -1.605116     -4.514176     10.332164
  H      -2.985205     -6.233050      8.270121
  H      -1.501723     -6.557392      9.161395
  H      -0.815085     -6.185217      6.823543
  H      -0.354891     -4.765947      7.730940
  N      -4.691396     -2.931383      4.926533
  H      -5.311020     -2.998790      5.750426
  H       0.207363     -2.599093      6.918467
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751635452476
  N      -3.064556     -3.552124      2.399290
  C      -1.990171     -4.277614      1.703656
  C      -1.564759     -5.535173      2.438710
  N      -2.723144     -6.183378      3.080311
  C      -3.680311     -6.775497      2.126042
  C      -5.035336     -6.902857      2.794778
  N      -5.377231     -5.644254      3.477631
  Mo     -3.926586     -4.410706      3.976899
  N      -2.947732     -5.176159      5.526403
  C      -2.966022     -6.638722      5.472106
  C      -2.315699     -7.111527      4.169048
  H      -4.010998     -6.986001      5.504576
  H      -2.461767     -7.097296      6.331553
  H      -2.600303     -8.145941      3.922911
  H      -1.221803     -7.079681      4.261851
  H      -5.772644     -7.147305      2.017304
  H      -5.036011     -7.747132      3.509937
  H      -3.765817     -6.090843      1.271577
  H      -3.326497     -7.752222      1.752316
  H      -1.095192     -3.644856      1.595160
  H      -2.318630     -4.524395      0.677170
  H      -0.869198     -5.273287      3.244584
  H      -1.039861     -6.224389      1.752781
  C      -1.445280      3.229212      2.835822
  C      -2.939467      3.489282      3.021224
  C      -3.536892      2.790111      4.233144
  O      -3.340220      1.351168      4.179718
  C      -4.202542      0.675238      3.370710
  O      -5.180647      1.167586      2.822025
  N      -3.832788     -0.642410      3.275828
  C      -4.509472     -1.489220      2.305416
  C      -3.603610     -2.445959      1.521555
  C      -4.494830     -3.070612      0.395220
  C      -4.239781     -2.475615     -0.995238
  C      -4.138831     -0.949766     -0.942069
  C      -2.995836     -0.487173     -0.004506
  C      -2.460568     -1.625432      0.879269
  C     -10.654326     -0.846574      9.401663
  C     -10.507922     -2.154945      8.625260
  C      -9.082872     -2.352813      8.151167
  O      -9.030362     -3.605424      7.412318
  C      -7.831922     -3.908418      6.862280
  O      -6.822936     -3.207109      6.964850
  N      -7.899850     -5.091496      6.191967
  C      -6.769398     -5.631294      5.474476
  C      -6.800445     -5.448491      3.923803
  C      -7.768373     -6.495065      3.326558
  C      -8.229107     -6.133377      1.913979
  C      -9.112066     -4.866931      1.939376
  C      -8.790524     -3.986662      3.159662
  C      -7.301414     -4.035085      3.502255
  C       0.477726      3.396460      6.490281
  C       0.565800      1.925422      6.894837
  C      -0.014460      1.021946      5.825905
  O       0.102583     -0.349597      6.299608
  C      -0.533694     -1.280807      5.552284
  O      -1.167271     -1.039120      4.524007
  N      -0.370913     -2.520812      6.090460
  C      -1.023726     -3.672569      5.517291
  C      -2.033015     -4.417132      6.440323
  C      -2.869659     -3.428899      7.304681
  C      -2.326796     -3.245673      8.724177
  C      -2.345590     -4.565198      9.515379
  C      -2.043684     -5.775804      8.604765
  C      -1.232803     -5.338964      7.384451
  H      -0.869251      3.578072      3.705913
  H      -1.062504      3.751894      1.948352
  H      -1.242444      2.156063      2.708969
  H      -3.498951      3.179675      2.125188
  H      -3.125687      4.568812      3.146351
  H      -4.610650      3.001591      4.326078
  H      -3.024167      3.089783      5.158326
  H      -2.898253     -0.882647      3.624499
  H      -5.007720     -0.824174      1.589480
  H      -5.314613     -2.069225      2.781365
  H      -4.346574     -4.159855      0.368733
  H      -5.551871     -2.920565      0.670880
  H      -5.046916     -2.784042     -1.676851
  H      -3.308439     -2.891827     -1.414169
  H      -3.987259     -0.547370     -1.953816
  H      -5.102202     -0.541734     -0.595379
  H      -3.336430      0.351663      0.619719
  H      -2.152134     -0.102253     -0.596113
  H      -1.847216     -2.284447      0.252438
  H      -1.798525     -1.225852      1.661690
  H     -10.388095      0.019926      8.778062
  H     -10.005458     -0.832537     10.290152
  H     -11.689290     -0.708474      9.741640
  H     -11.180193     -2.155716      7.752778
  H     -10.800530     -3.008061      9.257368
  H      -8.377169     -2.409487      8.993912
  H      -8.758410     -1.537398      7.487261
  H      -8.785580     -5.586228      6.212338
  H      -6.677343     -6.706724      5.697700
  H      -5.876863     -5.136858      5.879104
  H      -7.335260     -7.502870      3.380162
  H      -8.652797     -6.528926      3.984265
  H      -8.771216     -6.976025      1.461502
  H      -7.346877     -5.957417      1.277050
  H      -8.957379     -4.292324      1.013489
  H     -10.175746     -5.147835      1.956938
  H      -9.381527     -4.307237      4.030830
  H      -9.083353     -2.944553      2.964864
  H      -7.052074     -3.300627      4.276664
  H      -6.731078     -3.746115      2.605979
  H       0.913290      4.041375      7.265105
  H      -0.567079      3.708962      6.342854
  H       1.019943      3.587561      5.552121
  H       1.615025      1.644237      7.076844
  H       0.021277      1.758193      7.837594
  H       0.532536      1.113948      4.874477
  H      -1.074270      1.238889      5.629803
  H      -4.455998     -1.945127      4.737413
  H      -0.274081     -4.403404      5.164365
  H      -1.549596     -3.285709      4.633246
  H      -2.944926     -2.455956      6.803232
  H      -3.891497     -3.832239      7.371141
  H      -1.303945     -2.840580      8.685296
  H      -2.927444     -2.484858      9.243990
  H      -3.328857     -4.700222      9.990681
  H      -1.609973     -4.513292     10.332184
  H      -2.988826     -6.229978      8.267866
  H      -1.507573     -6.557014      9.162678
  H      -0.816197     -6.189975      6.825281
  H      -0.353809     -4.770828      7.731855
  N      -4.690203     -2.931170      4.928121
  H      -5.310277     -2.998536      5.751571
  H       0.219201     -2.603772      6.911730
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751637542151
  N      -3.064954     -3.551361      2.398258
  C      -1.991052     -4.276930      1.701920
  C      -1.565508     -5.534752      2.436460
  N      -2.723719     -6.182884      3.078487
  C      -3.681500     -6.774531      2.124610
  C      -5.036061     -6.901982      2.794286
  N      -5.377249     -5.643448      3.477647
  Mo     -3.926206     -4.410068      3.976228
  N      -2.946101     -5.175826      5.524615
  C      -2.965110     -6.638412      5.470284
  C      -2.315879     -7.111332      4.166802
  H      -4.010249     -6.985127      5.503550
  H      -2.460341     -7.097309      6.329257
  H      -2.600837     -8.145673      3.920792
  H      -1.221920     -7.079632      4.258909
  H      -5.773937     -7.146200      2.017284
  H      -5.036320     -7.746410      3.509255
  H      -3.767554     -6.089509      1.270501
  H      -3.327983     -7.751142      1.750281
  H      -1.095944     -3.644347      1.593233
  H      -2.320039     -4.523329      0.675521
  H      -0.869407     -5.273267      3.241982
  H      -1.041227     -6.223944      1.750025
  C      -1.428497      3.218862      2.825689
  C      -2.921843      3.485246      3.008815
  C      -3.523263      2.792890      4.222606
  O      -3.332675      1.352916      4.174496
  C      -4.196465      0.677927      3.366219
  O      -5.171858      1.172640      2.814873
  N      -3.831338     -0.641330      3.275243
  C      -4.509119     -1.487940      2.305438
  C      -3.604199     -2.445028      1.520829
  C      -4.496464     -3.069506      0.395230
  C      -4.242682     -2.474271     -0.995388
  C      -4.141097     -0.948493     -0.942138
  C      -2.996846     -0.486544     -0.005821
  C      -2.461376     -1.625006      0.877627
  C     -10.651561     -0.849879      9.409893
  C     -10.505361     -2.157443      8.632065
  C      -9.080868     -2.353793      8.155719
  O      -9.028361     -3.605880      7.416030
  C      -7.830424     -3.907583      6.864176
  O      -6.821932     -3.205394      6.965492
  N      -7.898198     -5.090578      6.193713
  C      -6.768030     -5.629906      5.475439
  C      -6.800233     -5.447479      3.924721
  C      -7.768627     -6.494203      3.328563
  C      -8.230559     -6.132879      1.916292
  C      -9.113573     -4.866510      1.942088
  C      -8.790853     -3.985774      3.161736
  C      -7.301442     -4.034216      3.503073
  C       0.449098      3.397253      6.504232
  C       0.538248      1.926076      6.908135
  C      -0.020073      1.021222      5.828784
  O       0.100566     -0.350833      6.300347
  C      -0.532711     -1.282834      5.551503
  O      -1.166684     -1.041832      4.523287
  N      -0.366654     -2.523073      6.088197
  C      -1.019287     -3.675133      5.515531
  C      -2.030772     -4.417365      6.438325
  C      -2.866485     -3.427117      7.301241
  C      -2.324615     -3.243990      8.721168
  C      -2.347114     -4.563018      9.513026
  C      -2.044923     -5.774538      8.603733
  C      -1.232421     -5.339331      7.383883
  H      -0.851810      3.568428      3.695042
  H      -1.043133      3.737205      1.936778
  H      -1.229504      2.144562      2.702388
  H      -3.481533      3.174821      2.113237
  H      -3.104112      4.565909      3.130189
  H      -4.596212      3.009257      4.313857
  H      -3.010244      3.093728      5.147235
  H      -2.897758     -0.883602      3.625029
  H      -5.007476     -0.822525      1.589930
  H      -5.314128     -2.067622      2.781925
  H      -4.348233     -4.158747      0.368200
  H      -5.553264     -2.919617      0.671929
  H      -5.050573     -2.782375     -1.676253
  H      -3.311887     -2.890738     -1.415278
  H      -3.990501     -0.546022     -1.953993
  H      -5.103863     -0.540047     -0.594262
  H      -3.336301      0.352670      0.618509
  H      -2.153489     -0.102304     -0.598363
  H      -1.848757     -2.284209      0.250255
  H      -1.798629     -1.225731      1.659615
  H     -10.386523      0.017354      8.786821
  H     -10.001651     -0.836384     10.297622
  H     -11.686178     -0.712654      9.751266
  H     -11.178910     -2.157975      7.760572
  H     -10.796385     -3.011330      9.263862
  H      -8.373862     -2.410463      8.997380
  H      -8.758020     -1.537719      7.491832
  H      -8.783230     -5.586487      6.215957
  H      -6.675503     -6.705273      5.698767
  H      -5.875332     -5.135154      5.879372
  H      -7.335520     -7.502005      3.382135
  H      -8.652505     -6.527801      3.987030
  H      -8.772886     -6.975694      1.464393
  H      -7.348851     -5.956856      1.278644
  H      -8.959786     -4.292277      1.015814
  H     -10.177229     -5.147433      1.960797
  H      -9.381038     -4.306012      4.033593
  H      -9.083784     -2.943709      2.966867
  H      -7.051437     -3.299491      4.277003
  H      -6.731761     -3.745615      2.606260
  H       0.868627      4.043270      7.286950
  H      -0.594774      3.704590      6.340293
  H       1.005511      3.592444      5.575281
  H       1.585840      1.650193      7.106868
  H      -0.020743      1.754806      7.841663
  H       0.539939      1.119385      4.885522
  H      -1.078489      1.230714      5.618115
  H      -4.454644     -1.944500      4.738080
  H      -0.269504     -4.407122      5.165503
  H      -1.543283     -3.289514      4.629833
  H      -2.939544     -2.454320      6.799142
  H      -3.889108     -3.828443      7.367106
  H      -1.300752     -2.841320      8.682886
  H      -2.924101     -2.481607      9.240024
  H      -3.331786     -4.696332      9.985906
  H      -1.613468     -4.511738     10.331639
  H      -2.989965     -6.228430      8.266205
  H      -1.509699     -6.555533      9.162813
  H      -0.816074     -6.191113      6.825721
  H      -0.353264     -4.771712      7.731644
  N      -4.689757     -2.930500      4.927639
  H      -5.310434     -2.997710      5.750676
  H       0.222560     -2.605285      6.910173
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751638247428
  N      -3.065777     -3.550339      2.399781
  C      -1.991898     -4.275385      1.702785
  C      -1.566394     -5.534097      2.435952
  N      -2.724623     -6.182641      3.077581
  C      -3.682631     -6.773342      2.123453
  C      -5.036658     -6.901813      2.794063
  N      -5.377654     -5.643712      3.478341
  Mo     -3.926682     -4.410311      3.977263
  N      -2.943748     -5.175998      5.523378
  C      -2.963788     -6.638701      5.469435
  C      -2.316661     -7.111961      4.165086
  H      -4.009108     -6.984656      5.505033
  H      -2.457372     -7.097758      6.327387
  H      -2.602512     -8.146009      3.919017
  H      -1.222590     -7.081000      4.256248
  H      -5.775015     -7.145900      2.017480
  H      -5.036012     -7.746609      3.508571
  H      -3.769477     -6.087204      1.270332
  H      -3.329054     -7.749405      1.747705
  H      -1.096625     -3.642801      1.594986
  H      -2.320866     -4.520519      0.676096
  H      -0.869935     -5.273589      3.241453
  H      -1.042685     -6.222798      1.748588
  C      -1.418735      3.214513      2.817726
  C      -2.912092      3.484148      2.995389
  C      -3.518793      2.798171      4.210073
  O      -3.332158      1.357390      4.168497
  C      -4.195178      0.681557      3.360245
  O      -5.167805      1.176899      2.804579
  N      -3.833442     -0.639172      3.275562
  C      -4.510884     -1.487497      2.307015
  C      -3.605699     -2.444325      1.522265
  C      -4.497835     -3.069630      0.397107
  C      -4.244501     -2.474870     -0.993758
  C      -4.143667     -0.949054     -0.941373
  C      -2.999753     -0.486020     -0.005136
  C      -2.463525     -1.623880      0.878641
  C     -10.649212     -0.847027      9.410189
  C     -10.503612     -2.155241      8.633304
  C      -9.079625     -2.351714      8.155618
  O      -9.027614     -3.604269      7.416734
  C      -7.830019     -3.906113      6.864159
  O      -6.821663     -3.203511      6.963863
  N      -7.897986     -5.089661      6.194688
  C      -6.768245     -5.629346      5.476070
  C      -6.800757     -5.447632      3.925260
  C      -7.769053     -6.494840      3.329957
  C      -8.231811     -6.134158      1.917844
  C      -9.115626     -4.868424      1.943799
  C      -8.791769     -3.986415      3.162290
  C      -7.302141     -4.034743      3.502805
  C       0.429659      3.395465      6.523499
  C       0.527401      1.922887      6.920371
  C      -0.021443      1.020088      5.834573
  O       0.107764     -0.353885      6.298218
  C      -0.529884     -1.284400      5.551108
  O      -1.168967     -1.041550      4.526478
  N      -0.362644     -2.525407      6.085802
  C      -1.016685     -3.676357      5.512839
  C      -2.027889     -4.417882      6.436504
  C      -2.862621     -3.427146      7.299653
  C      -2.319995     -3.244484      8.719402
  C      -2.343373     -4.563500      9.511116
  C      -2.040599     -5.774966      8.602060
  C      -1.228893     -5.339844      7.381546
  H      -0.843710      3.567010      3.687009
  H      -1.030348      3.728450      1.927538
  H      -1.220811      2.139433      2.699383
  H      -3.469336      3.171824      2.099037
  H      -3.092717      4.565626      3.112538
  H      -4.591416      3.017945      4.297337
  H      -3.007804      3.101540      5.134953
  H      -2.900690     -0.882041      3.627250
  H      -5.010208     -0.822905      1.591403
  H      -5.314946     -2.067603      2.784409
  H      -4.349222     -4.158828      0.370186
  H      -5.554682     -2.920174      0.673971
  H      -5.052210     -2.783789     -1.674484
  H      -3.313483     -2.891113     -1.413376
  H      -3.993084     -0.547209     -1.953466
  H      -5.106617     -0.540745     -0.593839
  H      -3.339998      0.353178      0.618774
  H      -2.156615     -0.101381     -0.597731
  H      -1.850470     -2.282713      0.251281
  H      -1.801081     -1.224033      1.660628
  H     -10.384648      0.019650      8.786168
  H      -9.998551     -0.832879     10.297345
  H     -11.683489     -0.709481      9.752419
  H     -11.178027     -2.156730      7.762474
  H     -10.793847     -3.008582      9.266202
  H      -8.371731     -2.407771      8.996587
  H      -8.757512     -1.536093      7.490811
  H      -8.782493     -5.586415      6.219071
  H      -6.676059     -6.704679      5.699760
  H      -5.875213     -5.134873      5.879625
  H      -7.335723     -7.502519      3.383882
  H      -8.652614     -6.528210      3.988903
  H      -8.773604     -6.977428      1.466165
  H      -7.350460     -5.957379      1.279865
  H      -8.963522     -4.295030      1.016720
  H     -10.179088     -5.149971      1.964296
  H      -9.381403     -4.305559      4.034934
  H      -9.084540     -2.944449      2.966628
  H      -7.051796     -3.299362      4.275990
  H      -6.732792     -3.746816      2.605558
  H       0.838918      4.040642      7.312309
  H      -0.615594      3.695261      6.354493
  H       0.990302      3.599568      5.599049
  H       1.576113      1.653030      7.121464
  H      -0.033852      1.743546      7.851042
  H       0.539932      1.127460      4.893154
  H      -1.080870      1.223141      5.622925
  H      -4.457302     -1.945578      4.740629
  H      -0.267822     -4.408817      5.161905
  H      -1.541467     -3.290262      4.627857
  H      -2.934951     -2.454220      6.797615
  H      -3.885634     -3.827223      7.366181
  H      -1.295616     -2.842973      8.680386
  H      -2.918395     -2.481588      9.238782
  H      -3.328813     -4.696797      9.982446
  H      -1.610973     -4.512283     10.330833
  H      -2.985616     -6.229440      8.265350
  H      -1.504309     -6.555373      9.160992
  H      -0.813377     -6.191706      6.822925
  H      -0.349408     -4.772341      7.728437
  N      -4.692311     -2.931834      4.928879
  H      -5.313918     -2.999231      5.751313
  H       0.231283     -2.609286      6.904171
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751611401177
  N      -3.067301     -3.551820      2.399323
  C      -1.992788     -4.276945      1.703379
  C      -1.567648     -5.535724      2.437019
  N      -2.726182     -6.183797      3.078649
  C      -3.683982     -6.774800      2.124477
  C      -5.037801     -6.903325      2.795489
  N      -5.379031     -5.645019      3.479232
  Mo     -3.928349     -4.410854      3.977192
  N      -2.942930     -5.173911      5.522729
  C      -2.963687     -6.636871      5.471442
  C      -2.318753     -7.112739      4.166736
  H      -4.009069     -6.982271      5.510534
  H      -2.455268     -7.094478      6.329055
  H      -2.606255     -8.146537      3.921789
  H      -1.224542     -7.083509      4.257080
  H      -5.776331     -7.148110      2.019268
  H      -5.036556     -7.747681      3.510483
  H      -3.771132     -6.088701      1.271372
  H      -3.330272     -7.750832      1.748756
  H      -1.097439     -3.644286      1.596344
  H      -2.321001     -4.522115      0.676454
  H      -0.871320     -5.274973      3.242533
  H      -1.044065     -6.224808      1.749982
  C      -1.407613      3.205049      2.864904
  C      -2.902613      3.476933      3.023699
  C      -3.527163      2.788206      4.227719
  O      -3.344143      1.346926      4.183582
  C      -4.200882      0.675740      3.365040
  O      -5.167930      1.174957      2.803035
  N      -3.841794     -0.645741      3.280133
  C      -4.514722     -1.490776      2.305549
  C      -3.606458     -2.445490      1.521569
  C      -4.494640     -3.070364      0.393321
  C      -4.237833     -2.474170     -0.996181
  C      -4.139036     -0.948312     -0.942191
  C      -2.998812     -0.484550     -0.001725
  C      -2.463610     -1.622750      0.882190
  C     -10.649446     -0.843807      9.407902
  C     -10.504730     -2.152761      8.632110
  C      -9.081092     -2.350397      8.154014
  O      -9.029975     -3.603436      7.415821
  C      -7.832472     -3.906044      6.863475
  O      -6.823806     -3.203870      6.963132
  N      -7.900832     -5.089679      6.194169
  C      -6.771010     -5.629740      5.475901
  C      -6.802442     -5.448573      3.925009
  C      -7.770079     -6.496255      3.329644
  C      -8.232788     -6.136054      1.917466
  C      -9.117566     -4.871009      1.943345
  C      -8.793313     -3.987848      3.160979
  C      -7.303693     -4.035988      3.501521
  C       0.419911      3.397032      6.503483
  C       0.526385      1.925081      6.900353
  C      -0.017599      1.019422      5.814560
  O       0.118036     -0.354002      6.277643
  C      -0.525029     -1.285897      5.536696
  O      -1.167725     -1.045027      4.513840
  N      -0.358776     -2.525402      6.075185
  C      -1.015215     -3.676906      5.506381
  C      -2.026089     -4.414313      6.433371
  C      -2.859471     -3.420493      7.293914
  C      -2.316254     -3.234606      8.712985
  C      -2.340771     -4.551399      9.508224
  C      -2.037893     -5.765521      8.602760
  C      -1.226884     -5.334175      7.380476
  H      -0.843270      3.554353      3.742550
  H      -1.006853      3.720747      1.981231
  H      -1.209569      2.130008      2.746236
  H      -3.448283      3.169532      2.118621
  H      -3.082272      4.558428      3.142611
  H      -4.600181      3.010946      4.301557
  H      -3.027461      3.087008      5.160130
  H      -2.911960     -0.891433      3.637522
  H      -5.010854     -0.823707      1.589995
  H      -5.320747     -2.072347      2.777631
  H      -4.345053     -4.159401      0.365747
  H      -5.552428     -2.921964      0.667325
  H      -5.043144     -2.783418     -1.679613
  H      -3.305067     -2.888999     -1.413284
  H      -3.985577     -0.545579     -1.953499
  H      -5.103631     -0.541413     -0.597539
  H      -3.342633      0.353276      0.622058
  H      -2.154341     -0.097851     -0.591072
  H      -1.847782     -2.279932      0.255831
  H      -1.804098     -1.222858      1.666686
  H     -10.384579      0.022106      8.782959
  H      -9.998480     -0.829236     10.294819
  H     -11.683490     -0.705333      9.750409
  H     -11.179402     -2.154681      7.761452
  H     -10.795266     -3.005346      9.265901
  H      -8.372950     -2.406291      8.994784
  H      -8.758760     -1.535368      7.488595
  H      -8.785092     -5.586816      6.219448
  H      -6.679366     -6.705094      5.699853
  H      -5.877958     -5.135684      5.879884
  H      -7.336356     -7.503747      3.383916
  H      -8.653775     -6.529705      3.988455
  H      -8.773802     -6.979707      1.465589
  H      -7.351442     -5.958508      1.279643
  H      -8.966838     -4.298304      1.015607
  H     -10.180803     -5.153316      1.965097
  H      -9.383035     -4.305879      4.033959
  H      -9.085754     -2.945958      2.964351
  H      -7.053493     -3.299964      4.274144
  H      -6.734150     -3.748681      2.604200
  H       0.822282      4.044904      7.293600
  H      -0.626951      3.689377      6.331541
  H       0.981559      3.604778      5.580448
  H       1.576721      1.661182      7.101005
  H      -0.033582      1.742652      7.831219
  H       0.543111      1.130167      4.873160
  H      -1.078135      1.217333      5.603355
  H      -4.462423     -1.945748      4.736248
  H      -0.267772     -4.411207      5.156138
  H      -1.541147     -3.292796      4.621308
  H      -2.930840     -2.449066      6.788818
  H      -3.882856     -3.819189      7.362639
  H      -1.291320     -2.834260      8.672821
  H      -2.913493     -2.469567      9.230610
  H      -3.327000     -4.683041      9.978458
  H      -1.609526     -4.498041     10.328787
  H      -2.983040     -6.221401      8.268379
  H      -1.500970     -6.544041      9.163786
  H      -0.812682     -6.187965      6.823843
  H      -0.346777     -4.766285      7.724868
  N      -4.696160     -2.932014      4.926230
  H      -5.317273     -2.998341      5.749333
  H       0.238470     -2.608005      6.891228
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751635188390
  N      -3.067247     -3.552175      2.393834
  C      -1.994171     -4.278499      1.697012
  C      -1.567926     -5.536037      2.431898
  N      -2.725495     -6.183107      3.076107
  C      -3.684595     -6.775254      2.123860
  C      -5.038036     -6.902101      2.795866
  N      -5.378226     -5.643059      3.478766
  Mo     -3.926501     -4.409037      3.973926
  N      -2.942462     -5.172142      5.520923
  C      -2.962056     -6.635021      5.469110
  C      -2.316549     -7.110811      4.164646
  H      -4.007212     -6.981191      5.506862
  H      -2.454551     -7.092434      6.327338
  H      -2.603472     -8.144966      3.920383
  H      -1.222329     -7.080815      4.254467
  H      -5.777224     -7.147089      2.020332
  H      -5.036953     -7.745853      3.511609
  H      -3.772012     -6.090624      1.269595
  H      -3.331725     -7.752078      1.749461
  H      -1.099051     -3.646086      1.587125
  H      -2.324298     -4.525421      0.671109
  H      -0.870531     -5.274074      3.236101
  H      -1.045089     -6.226042      1.745216
  C      -1.399051      3.202682      2.820072
  C      -2.891396      3.478127      2.997281
  C      -3.501860      2.792717      4.210502
  O      -3.320505      1.351293      4.167077
  C      -4.186356      0.679484      3.358480
  O      -5.157414      1.178895      2.803635
  N      -3.828406     -0.641994      3.270966
  C      -4.509025     -1.487116      2.301830
  C      -3.607048     -2.446165      1.516084
  C      -4.501835     -3.070664      0.392783
  C      -4.249634     -2.477526     -0.998918
  C      -4.146273     -0.951841     -0.947745
  C      -3.000227     -0.489883     -0.013557
  C      -2.464504     -1.627963      0.870211
  C     -10.653274     -0.857966      9.421420
  C     -10.506916     -2.164286      8.641545
  C      -9.082936     -2.358784      8.163060
  O      -9.030232     -3.609750      7.421398
  C      -7.832458     -3.909421      6.868127
  O      -6.824482     -3.206599      6.970312
  N      -7.899423     -5.091516      6.195976
  C      -6.768763     -5.629172      5.477065
  C      -6.801043     -5.446481      3.926340
  C      -7.769427     -6.493368      3.330603
  C      -8.232553     -6.131989      1.918808
  C      -9.116438     -4.866277      1.945806
  C      -8.792171     -3.984927      3.164673
  C      -7.302453     -4.033349      3.504622
  C       0.416586      3.401131      6.534205
  C       0.515162      1.928161      6.929217
  C      -0.023975      1.025660      5.838225
  O       0.105595     -0.348636      6.300544
  C      -0.530314     -1.278945      5.551632
  O      -1.168683     -1.035241      4.526742
  N      -0.361103     -2.520673      6.083884
  C      -1.015492     -3.671391      5.510682
  C      -2.027518     -4.412292      6.433770
  C      -2.863804     -3.421102      7.294650
  C      -2.323500     -3.236818      8.714969
  C      -2.347839     -4.555034      9.507943
  C      -2.042356     -5.767346      8.600721
  C      -1.229288     -5.332757      7.381112
  H      -0.823175      3.551801      3.690221
  H      -1.007968      3.716211      1.930852
  H      -1.205185      2.126996      2.700649
  H      -3.449444      3.169391      2.100129
  H      -3.067354      4.560220      3.115585
  H      -4.573695      3.016452      4.296854
  H      -2.990445      3.092846      5.136159
  H      -2.896300     -0.888202      3.621881
  H      -5.006777     -0.820405      1.587097
  H      -5.314442     -2.065217      2.779345
  H      -4.355095     -4.160109      0.366721
  H      -5.557990     -2.918969      0.671125
  H      -5.059005     -2.785519     -1.678091
  H      -3.319998     -2.895640     -1.419720
  H      -3.996639     -0.550935     -1.960366
  H      -5.108090     -0.541816     -0.599059
  H      -3.338314      0.350264      0.610235
  H      -2.157300     -0.107084     -0.607646
  H      -1.853453     -2.288372      0.242594
  H      -1.800290     -1.228430      1.650864
  H     -10.389523      0.010286      8.799222
  H     -10.002382     -0.845272     10.308436
  H     -11.687567     -0.721915      9.764191
  H     -11.181516     -2.164142      7.770841
  H     -10.796519     -3.019258      9.272537
  H      -8.374832     -2.416042      9.003755
  H      -8.761636     -1.541459      7.499970
  H      -8.783367     -5.589293      6.219435
  H      -6.675443     -6.704610      5.699846
  H      -5.876378     -5.134108      5.881286
  H      -7.335966     -7.501037      3.383748
  H      -8.652852     -6.527216      3.989718
  H      -8.774558     -6.974993      1.466892
  H      -7.351414     -5.955016      1.280592
  H      -8.964816     -4.292364      1.018972
  H     -10.179870     -5.147910      1.966607
  H      -9.381610     -4.304440      4.037288
  H      -9.084953     -2.942851      2.969566
  H      -7.051867     -3.298271      4.278024
  H      -6.733381     -3.745068      2.607326
  H       0.819389      4.045899      7.326656
  H      -0.628167      3.698989      6.358918
  H       0.982689      3.607865      5.613634
  H       1.563220      1.660461      7.136635
  H      -0.051645      1.745675      7.855900
  H       0.543998      1.136569      4.901119
  H      -1.082438      1.226362      5.619418
  H      -4.456752     -1.942557      4.731092
  H      -0.266568     -4.404046      5.160183
  H      -1.539644     -3.285062      4.625481
  H      -2.936066     -2.449019      6.791020
  H      -3.886513     -3.822088      7.360723
  H      -1.299190     -2.834810      8.677817
  H      -2.922959     -2.473471      9.232493
  H      -3.334331     -4.688325      9.977103
  H      -1.617360     -4.502419     10.329243
  H      -2.986272     -6.223607      8.263278
  H      -1.506188     -6.546548      9.161470
  H      -0.812156     -6.184983      6.824229
  H      -0.350846     -4.764070      7.728664
  N      -4.690600     -2.928426      4.922994
  H      -5.309458     -2.994113      5.747749
  H       0.230234     -2.604548      6.904131
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751602186116
  N      -3.062717     -3.550101      2.403703
  C      -1.988180     -4.273460      1.706091
  C      -1.562528     -5.533202      2.437357
  N      -2.720864     -6.183600      3.076822
  C      -3.678034     -6.773036      2.120874
  C      -5.033022     -6.902424      2.789372
  N      -5.374950     -5.645638      3.475540
  Mo     -3.924322     -4.413828      3.978839
  N      -2.945521     -5.184194      5.526112
  C      -2.963290     -6.646562      5.467198
  C      -2.313382     -7.115318      4.162467
  H      -4.008114     -6.994317      5.499221
  H      -2.458447     -7.107557      6.325001
  H      -2.598494     -8.148785      3.913018
  H      -1.219441     -7.084349      4.255033
  H      -5.770248     -7.144703      2.011158
  H      -5.033704     -7.748672      3.502208
  H      -3.763628     -6.086001      1.268345
  H      -3.324158     -7.748670      1.744372
  H      -1.093366     -3.640164      1.599255
  H      -2.316702     -4.517441      0.678928
  H      -0.867147     -5.273590      3.244136
  H      -1.037377     -6.220182      1.749390
  C      -1.465235      3.236916      2.821532
  C      -2.959401      3.492811      3.012378
  C      -3.549935      2.795907      4.228986
  O      -3.348674      1.357461      4.179623
  C      -4.210281      0.676883      3.373714
  O      -5.189250      1.165814      2.823536
  N      -3.836682     -0.639800      3.280517
  C      -4.511391     -1.489171      2.310883
  C      -3.603590     -2.443975      1.526943
  C      -4.493146     -3.069755      0.400036
  C      -4.239478     -2.473050     -0.989937
  C      -4.141756     -0.947068     -0.935331
  C      -2.999443     -0.483049      0.002298
  C      -2.462039     -1.620906      0.885341
  C     -10.624077     -0.814079      9.391710
  C     -10.483735     -2.126342      8.620759
  C      -9.061294     -2.329169      8.141007
  O      -9.014420     -3.585656      7.408420
  C      -7.818994     -3.893558      6.854560
  O      -6.808292     -3.193577      6.948962
  N      -7.891805     -5.080120      6.190922
  C      -6.764297     -5.625950      5.473469
  C      -6.798007     -5.449865      3.922191
  C      -7.766359     -6.499024      3.330095
  C      -8.228635     -6.142998      1.916626
  C      -9.111935     -4.876701      1.938164
  C      -8.789689     -3.991955      3.155046
  C      -7.300214     -4.038248      3.496274
  C       0.449937      3.387613      6.505258
  C       0.533599      1.916879      6.911696
  C      -0.019782      1.011134      5.830385
  O       0.096454     -0.360102      6.305020
  C      -0.534105     -1.292870      5.554839
  O      -1.166733     -1.052614      4.525567
  N      -0.366103     -2.533023      6.090950
  C      -1.017966     -3.685665      5.518658
  C      -2.029647     -4.427777      6.440943
  C      -2.864833     -3.437680      7.304459
  C      -2.322748     -3.255596      8.724358
  C      -2.346109     -4.575046      9.515490
  C      -2.044827     -5.786370      8.605509
  C      -1.232125     -5.351087      7.385940
  H      -0.886786      3.590407      3.688085
  H      -1.087862      3.758113      1.930867
  H      -1.259291      2.164037      2.697264
  H      -3.521596      3.178377      2.119742
  H      -3.148385      4.572212      3.134407
  H      -4.624076      3.004065      4.324803
  H      -3.034981      3.100455      5.151292
  H      -2.901518     -0.877183      3.629851
  H      -5.011492     -0.825592      1.594871
  H      -5.314963     -2.070965      2.787255
  H      -4.342176     -4.158614      0.372752
  H      -5.550564     -2.922412      0.675722
  H      -5.046096     -2.782519     -1.671689
  H      -3.307330     -2.886920     -1.409372
  H      -3.991411     -0.543305     -1.946700
  H      -5.105866     -0.541431     -0.587905
  H      -3.341450      0.354850      0.627020
  H      -2.156464     -0.096435     -0.589236
  H      -1.847431     -2.278456      0.258166
  H      -1.800850     -1.220507      1.668093
  H     -10.358943      0.048970      8.762881
  H      -9.971214     -0.797165     10.277224
  H     -11.657239     -0.672303      9.735618
  H     -11.160043     -2.129849      7.751423
  H     -10.775044     -2.975922      9.258177
  H      -8.351763     -2.382720      8.980738
  H      -8.738536     -1.517756      7.471380
  H      -8.778161     -5.573435      6.217438
  H      -6.673568     -6.700469      5.701630
  H      -5.870014     -5.130984      5.873724
  H      -7.333051     -7.506495      3.387156
  H      -8.650110     -6.530475      3.988837
  H      -8.771072     -6.987519      1.468049
  H      -7.347105     -5.969395      1.278046
  H      -8.958253     -4.305386      1.010070
  H     -10.175500     -5.157910      1.957660
  H      -9.379623     -4.309832      4.027914
  H      -9.083346     -2.950712      2.956870
  H      -7.050527     -3.300965      4.267877
  H      -6.730963     -3.752094      2.598421
  H       0.867561      4.033700      7.288938
  H      -0.592221      3.697641      6.335836
  H       1.011357      3.579944      5.578704
  H       1.579518      1.639269      7.116838
  H      -0.030980      1.747758      7.842261
  H       0.546504      1.107354      4.890620
  H      -1.076568      1.221666      5.612625
  H      -4.450113     -1.951313      4.751899
  H      -0.267612     -4.417299      5.169252
  H      -1.541642     -3.300462      4.632500
  H      -2.937757     -2.464814      6.802487
  H      -3.887368     -3.839191      7.370651
  H      -1.298634     -2.853312      8.686770
  H      -2.921793     -2.493019      9.243520
  H      -3.330818     -4.707802      9.988427
  H      -1.612273     -4.524673     10.333974
  H      -2.990100     -6.239798      8.267975
  H      -1.510242     -6.568031      9.164294
  H      -0.816225     -6.202904      6.827466
  H      -0.352629     -4.784235      7.734063
  N      -4.688100     -2.937870      4.935247
  H      -5.309428     -3.008972      5.757331
  H       0.219531     -2.613984      6.915602
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751635377463
  N      -3.063207     -3.551185      2.400100
  C      -1.988822     -4.277596      1.705352
  C      -1.565593     -5.536296      2.439969
  N      -2.725412     -6.183188      3.080334
  C      -3.682692     -6.773294      2.125018
  C      -5.037829     -6.899931      2.793643
  N      -5.378571     -5.641462      3.477377
  Mo     -3.926919     -4.409210      3.977132
  N      -2.946780     -5.174635      5.525434
  C      -2.967934     -6.637365      5.472432
  C      -2.320137     -7.112458      4.168911
  H      -4.013537     -6.982521      5.507622
  H      -2.462628     -7.096050      6.331248
  H      -2.607659     -8.146079      3.923028
  H      -1.226100     -7.083721      4.261214
  H      -5.775372     -7.143394      2.016101
  H      -5.039015     -7.744589      3.508326
  H      -3.767434     -6.087507      1.271399
  H      -3.329721     -7.749948      1.750266
  H      -1.092923     -3.645782      1.598423
  H      -2.316442     -4.523228      0.678333
  H      -0.870127     -5.275863      3.246364
  H      -1.041474     -6.225926      1.753873
  C      -1.428696      3.223096      2.823511
  C      -2.922929      3.488180      3.000478
  C      -3.528788      2.797654      4.213067
  O      -3.337185      1.357639      4.168577
  C      -4.197484      0.680684      3.358398
  O      -5.171010      1.174090      2.802523
  N      -3.832369     -0.638958      3.272294
  C      -4.507751     -1.487949      2.302855
  C      -3.601225     -2.445624      1.520760
  C      -4.491137     -3.071440      0.394234
  C      -4.234484     -2.478156     -0.996605
  C      -4.133525     -0.952295     -0.945268
  C      -2.991745     -0.488536     -0.006766
  C      -2.457521     -1.625804      0.878942
  C     -10.652249     -0.861072      9.423313
  C     -10.507033     -2.166105      8.641058
  C      -9.082630     -2.362201      8.164448
  O      -9.031117     -3.611617      7.420148
  C      -7.833063     -3.912465      6.868089
  O      -6.823877     -3.211825      6.973208
  N      -7.901427     -5.092891      6.193150
  C      -6.771051     -5.630862      5.474092
  C      -6.801771     -5.444797      3.923727
  C      -7.770761     -6.489382      3.324846
  C      -8.231988     -6.124518      1.913304
  C      -9.114470     -4.857878      1.941987
  C      -8.790618     -3.979488      3.163093
  C      -7.301326     -4.030242      3.504626
  C       0.441724      3.393215      6.508521
  C       0.537263      1.921365      6.908460
  C      -0.014707      1.017031      5.825403
  O       0.111208     -0.355877      6.292676
  C      -0.527674     -1.287019      5.547350
  O      -1.166391     -1.045097      4.522272
  N      -0.361818     -2.527265      6.084099
  C      -1.017536     -3.678463      5.513508
  C      -2.030214     -4.416530      6.437975
  C      -2.863834     -3.422818      7.298686
  C      -2.321823     -3.238374      8.718345
  C      -2.348142     -4.555823      9.512554
  C      -2.046696     -5.769628      8.606028
  C      -1.233504     -5.338153      7.385335
  H      -0.855515      3.575673      3.694004
  H      -1.040861      3.739747      1.934669
  H      -1.227557      2.148790      2.703610
  H      -3.478653      3.176128      2.103044
  H      -3.106439      4.568935      3.119489
  H      -4.602235      3.013632      4.299239
  H      -3.019802      3.100738      5.139125
  H      -2.899759     -0.880446      3.625377
  H      -5.005568     -0.823882      1.585705
  H      -5.312900     -2.067572      2.779054
  H      -4.343008     -4.160730      0.368963
  H      -5.548495     -2.920984      0.668587
  H      -5.040826     -2.787406     -1.678799
  H      -3.302663     -2.894993     -1.413833
  H      -3.980589     -0.551314     -1.957356
  H      -5.097272     -0.543654     -0.600339
  H      -3.333463      0.351010      0.615880
  H      -2.147250     -0.104299     -0.597683
  H      -1.843245     -2.285333      0.253528
  H      -1.796668     -1.225297      1.661948
  H     -10.386155      0.007973      8.803229
  H     -10.002589     -0.851235     10.311270
  H     -11.686801     -0.723958      9.764888
  H     -11.180258     -2.163000      7.769311
  H     -10.799157     -3.021823      9.269856
  H      -8.375962     -2.422665      9.006129
  H      -8.758740     -1.544032      7.503650
  H      -8.786489     -5.588802      6.214007
  H      -6.679594     -6.706907      5.694657
  H      -5.878247     -5.138026      5.880106
  H      -7.338547     -7.497655      3.376410
  H      -8.654909     -6.523580      3.982958
  H      -8.774476     -6.965962      1.459054
  H      -7.349977     -5.947208      1.276393
  H      -8.961172     -4.282148      1.016558
  H     -10.178228     -5.138409      1.960989
  H      -9.381388     -4.300235      4.034361
  H      -9.082075     -2.936690      2.969880
  H      -7.050807     -3.297176      4.279971
  H      -6.731000     -3.740524      2.608586
  H       0.853444      4.039326      7.295274
  H      -0.603147      3.694739      6.340298
  H       1.001401      3.594159      5.582776
  H       1.585827      1.649939      7.108303
  H      -0.022642      1.744840      7.840481
  H       0.546671      1.120938      4.883574
  H      -1.073705      1.222374      5.613596
  H      -4.456200     -1.943478      4.737578
  H      -0.269656     -4.412626      5.164016
  H      -1.541563     -3.293122      4.627724
  H      -2.934468     -2.450945      6.794411
  H      -3.887344     -3.821591      7.365749
  H      -1.296762     -2.838496      8.679695
  H      -2.919273     -2.473352      9.235740
  H      -3.334214     -4.686422      9.983320
  H      -1.616314     -4.504218     10.332739
  H      -2.992143     -6.223499      8.269670
  H      -1.512193     -6.549844      9.166940
  H      -0.818966     -6.191836      6.828743
  H      -0.353337     -4.771443      7.731799
  N      -4.692054     -2.929427      4.926651
  H      -5.316053     -2.995986      5.747323
  H       0.230357     -2.610092      6.903855
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751576108735
  N      -3.075394     -3.555723      2.384786
  C      -2.003730     -4.280256      1.683927
  C      -1.571734     -5.536520      2.417821
  N      -2.724984     -6.185381      3.067960
  C      -3.686490     -6.781587      2.120705
  C      -5.036767     -6.910687      2.798647
  N      -5.377518     -5.650948      3.479891
  Mo     -3.926932     -4.413042      3.968680
  N      -2.934371     -5.171472      5.512494
  C      -2.950366     -6.634554      5.462530
  C      -2.309223     -7.110672      4.155961
  H      -3.994439     -6.983368      5.505627
  H      -2.437864     -7.089371      6.319215
  H      -2.595026     -8.145692      3.914187
  H      -1.214686     -7.078449      4.241161
  H      -5.778436     -7.159339      2.026632
  H      -5.030548     -7.752797      3.516291
  H      -3.779324     -6.098574      1.265720
  H      -3.332689     -7.758104      1.746390
  H      -1.110350     -3.646034      1.570315
  H      -2.337432     -4.528209      0.659456
  H      -0.871178     -5.272445      3.218543
  H      -1.050709     -6.226075      1.729337
  C      -1.369591      3.178038      2.844819
  C      -2.860308      3.463596      3.019729
  C      -3.478909      2.777214      4.228277
  O      -3.308058      1.334655      4.178921
  C      -4.178343      0.671965      3.367586
  O      -5.147556      1.179423      2.816774
  N      -3.828581     -0.651288      3.274810
  C      -4.515372     -1.489764      2.304400
  C      -3.618614     -2.447845      1.511425
  C      -4.519599     -3.068706      0.391178
  C      -4.273209     -2.473016     -1.000433
  C      -4.167764     -0.947557     -0.946604
  C      -3.016944     -0.488738     -0.016673
  C      -2.478276     -1.629294      0.862063
  C     -10.633937     -0.814729      9.389465
  C     -10.489804     -2.130016      8.624402
  C      -9.067929     -2.328590      8.141388
  O      -9.017263     -3.588208      7.414285
  C      -7.821679     -3.892940      6.859053
  O      -6.814440     -3.187090      6.947050
  N      -7.890535     -5.082045      6.199607
  C      -6.762224     -5.625433      5.481449
  C      -6.799719     -5.455446      3.929542
  C      -7.766264     -6.510055      3.344576
  C      -8.234432     -6.161085      1.931362
  C      -9.122827     -4.898415      1.951356
  C      -8.797640     -4.006279      3.162140
  C      -7.306817     -4.047284      3.498145
  C       0.371350      3.409333      6.574900
  C       0.485101      1.934070      6.957075
  C      -0.040484      1.035772      5.856071
  O       0.102456     -0.341413      6.305636
  C      -0.532976     -1.269882      5.553954
  O      -1.176943     -1.022453      4.533513
  N      -0.357149     -2.514076      6.078227
  C      -1.010967     -3.663781      5.502103
  C      -2.021033     -4.408397      6.424525
  C      -2.859874     -3.420314      7.286297
  C      -2.320329     -3.236362      8.706908
  C      -2.342419     -4.555540      9.498218
  C      -2.031346     -5.765865      8.590092
  C      -1.219675     -5.326907      7.371244
  H      -0.793079      3.519429      3.717701
  H      -0.972836      3.692428      1.958624
  H      -1.183010      2.101515      2.721310
  H      -3.418323      3.163406      2.119664
  H      -3.028419      4.546426      3.142753
  H      -4.549232      3.008643      4.313009
  H      -2.967452      3.069433      5.156412
  H      -2.897178     -0.903772      3.622454
  H      -5.013974     -0.818451      1.594596
  H      -5.320329     -2.067881      2.782647
  H      -4.374619     -4.158283      0.362104
  H      -5.574188     -2.916021      0.674925
  H      -5.086154     -2.778595     -1.676426
  H      -3.346074     -2.891422     -1.426435
  H      -4.022270     -0.544816     -1.959113
  H      -5.127500     -0.537087     -0.592718
  H      -3.351465      0.350323      0.610477
  H      -2.176350     -0.105448     -0.613744
  H      -1.870705     -2.288857      0.230227
  H      -1.810174     -1.232058      1.640562
  H     -10.374078      0.046348      8.755762
  H      -9.978864     -0.790861     10.273163
  H     -11.666729     -0.675689      9.735538
  H     -11.168558     -2.140902      7.756983
  H     -10.775436     -2.977757      9.266876
  H      -8.355741     -2.375077      8.979282
  H      -8.750797     -1.518800      7.467159
  H      -8.773543     -5.580925      6.232628
  H      -6.667212     -6.698864      5.713095
  H      -5.868878     -5.126225      5.878379
  H      -7.329337     -7.515873      3.404323
  H      -8.647766     -6.541609      4.006386
  H      -8.774563     -7.009387      1.487193
  H      -7.355637     -5.985693      1.289473
  H      -8.976557     -4.331412      1.019427
  H     -10.185143     -5.183735      1.978136
  H      -9.383561     -4.320489      4.039028
  H      -9.094125     -2.966680      2.959526
  H      -7.056538     -3.305251      4.264958
  H      -6.741169     -3.764239      2.597033
  H       0.762485      4.051543      7.375219
  H      -0.676000      3.696342      6.396968
  H       0.939429      3.630867      5.658997
  H       1.535399      1.676096      7.165526
  H      -0.082694      1.736985      7.880157
  H       0.529374      1.161938      4.922015
  H      -1.100371      1.227023      5.635775
  H      -4.465063     -1.946657      4.720341
  H      -0.261381     -4.394475      5.148924
  H      -1.536693     -3.275730      4.618663
  H      -2.934555     -2.447997      6.783509
  H      -3.881513     -3.824003      7.352259
  H      -1.296775     -2.832281      8.670644
  H      -2.921419     -2.474797      9.225159
  H      -3.329747     -4.692306      9.964659
  H      -1.614198     -4.501596     10.321407
  H      -2.973142     -6.226048      8.251995
  H      -1.491971     -6.543203      9.150362
  H      -0.799410     -6.177124      6.813658
  H      -0.343411     -4.755294      7.719427
  N      -4.692433     -2.932978      4.917414
  H      -5.303522     -2.998584      5.748094
  H       0.236913     -2.600271      6.896258
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751639833331
  N      -3.065711     -3.551993      2.397339
  C      -1.992398     -4.277882      1.700412
  C      -1.566951     -5.536383      2.434128
  N      -2.725028     -6.183793      3.077076
  C      -3.683874     -6.774837      2.123903
  C      -5.037616     -6.901977      2.795262
  N      -5.377844     -5.643363      3.478939
  Mo     -3.925912     -4.410374      3.976093
  N      -2.942303     -5.175005      5.522655
  C      -2.962294     -6.637793      5.469724
  C      -2.316897     -7.112701      4.164894
  H      -4.007518     -6.983826      5.507264
  H      -2.454836     -7.095927      6.327576
  H      -2.604532     -8.146434      3.919664
  H      -1.222669     -7.083620      4.254883
  H      -5.776488     -7.146196      2.019194
  H      -5.037011     -7.746292      3.510351
  H      -3.770737     -6.089434      1.270193
  H      -3.331099     -7.751422      1.748796
  H      -1.097069     -3.645576      1.591653
  H      -2.322012     -4.523665      0.674061
  H      -0.869861     -5.275536      3.238968
  H      -1.043988     -6.225786      1.746935
  C      -1.419903      3.214033      2.830062
  C      -2.913569      3.482813      3.006283
  C      -3.522080      2.792901      4.217932
  O      -3.334037      1.352422      4.172585
  C      -4.196344      0.677913      3.362485
  O      -5.168773      1.173970      2.807026
  N      -3.833163     -0.642074      3.273950
  C      -4.510433     -1.488799      2.303837
  C      -3.605596     -2.446178      1.519418
  C      -4.497654     -3.071534      0.394397
  C      -4.243678     -2.477821     -0.996727
  C      -4.142677     -0.951981     -0.945032
  C      -2.999136     -0.488493     -0.008531
  C      -2.463153     -1.626057      0.875734
  C     -10.651121     -0.847069      9.412258
  C     -10.505433     -2.154913      8.634810
  C      -9.081555     -2.350991      8.156646
  O      -9.029550     -3.603292      7.417199
  C      -7.831943     -3.904669      6.864486
  O      -6.823546     -3.202250      6.965344
  N      -7.899634     -5.087845      6.194325
  C      -6.769167     -5.627310      5.476512
  C      -6.800872     -5.446396      3.925601
  C      -7.769165     -6.493765      3.330494
  C      -8.231343     -6.133849      1.918013
  C      -9.115132     -4.868041      1.943168
  C      -8.791489     -3.985439      3.161299
  C      -7.301988     -4.033648      3.502234
  C       0.429288      3.395629      6.523872
  C       0.527346      1.922885      6.919824
  C      -0.018047      1.020166      5.832062
  O       0.110455     -0.353748      6.295592
  C      -0.528189     -1.284074      5.549005
  O      -1.168323     -1.040730      4.525132
  N      -0.358956     -2.525418      6.082104
  C      -1.014369     -3.676355      5.510537
  C      -2.026072     -4.415982      6.434868
  C      -2.860685     -3.423602      7.296044
  C      -2.318946     -3.239385      8.715809
  C      -2.344306     -4.557305      9.509236
  C      -2.040591     -5.770270      8.602243
  C      -1.228036     -5.336918      7.381871
  H      -0.846386      3.564506      3.701208
  H      -1.030166      3.730368      1.941877
  H      -1.221322      2.139331      2.709534
  H      -3.469527      3.172942      2.108225
  H      -3.094246      4.563970      3.125957
  H      -4.595033      3.011535      4.303423
  H      -3.012963      3.094041      5.144532
  H      -2.900684     -0.885439      3.626053
  H      -5.008476     -0.823183      1.588283
  H      -5.315503     -2.068440      2.780123
  H      -4.349601     -4.160816      0.368522
  H      -5.554476     -2.921083      0.670843
  H      -5.051354     -2.786823     -1.677454
  H      -3.312664     -2.894499     -1.415903
  H      -3.991708     -0.550625     -1.957272
  H      -5.105793     -0.543523     -0.598116
  H      -3.339781      0.350779      0.615049
  H      -2.155772     -0.104001     -0.600898
  H      -1.850037     -2.285360      0.248958
  H      -1.800852     -1.225756      1.657617
  H     -10.387153      0.019912      8.788383
  H     -10.000061     -0.832942     10.299132
  H     -11.685306     -0.709972      9.754945
  H     -11.180065     -2.156025      7.764138
  H     -10.795443     -3.008575      9.267376
  H      -8.373450     -2.407132      8.997412
  H      -8.759869     -1.535003      7.492094
  H      -8.783984     -5.584883      6.218193
  H      -6.676518     -6.702509      5.700716
  H      -5.876629     -5.132188      5.880336
  H      -7.335966     -7.501463      3.385042
  H      -8.652989     -6.526681      3.989114
  H      -8.773178     -6.977258      1.466642
  H      -7.349777     -5.957670      1.280167
  H      -8.963026     -4.295118      1.015804
  H     -10.178579     -5.149637      1.963728
  H      -9.381542     -4.303920      4.033876
  H      -9.084002     -2.943535      2.964873
  H      -7.051859     -3.297841      4.275086
  H      -6.732370     -3.746224      2.605006
  H       0.836216      4.040537      7.314096
  H      -0.615735      3.694809      6.352496
  H       0.991953      3.600759      5.600848
  H       1.575925      1.653746      7.122706
  H      -0.035469      1.742035      7.849258
  H       0.546566      1.128812      4.892674
  H      -1.076882      1.222930      5.617025
  H      -4.454674     -1.944900      4.737271
  H      -0.266113     -4.409616      5.159957
  H      -1.539126     -3.290440      4.625468
  H      -2.932437     -2.451670      6.792053
  H      -3.883694     -3.823646      7.363167
  H      -1.294200     -2.838602      8.677684
  H      -2.917074     -2.475117      9.233538
  H      -3.330689     -4.689331      9.978968
  H      -1.613321     -4.505207     10.330125
  H      -2.985150     -6.225853      8.265671
  H      -1.504759     -6.549746      9.162928
  H      -0.812133     -6.189741      6.824985
  H      -0.348775     -4.768982      7.728603
  N      -4.690125     -2.930885      4.926663
  H      -5.308728     -2.997773      5.751467
  H       0.233366     -2.608901      6.901689
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751634764963
  N      -3.065604     -3.551682      2.396992
  C      -1.990562     -4.277058      1.702166
  C      -1.565814     -5.535171      2.436938
  N      -2.724771     -6.183203      3.077663
  C      -3.681405     -6.774815      2.122585
  C      -5.036361     -6.902832      2.791288
  N      -5.378571     -5.644500      3.474532
  Mo     -3.928410     -4.410472      3.974090
  N      -2.947614     -5.174433      5.522861
  C      -2.966898     -6.637190      5.469872
  C      -2.318372     -7.111730      4.166463
  H      -4.012060     -6.983696      5.504888
  H      -2.461253     -7.095121      6.328891
  H      -2.604835     -8.145690      3.920772
  H      -1.224363     -7.081902      4.258738
  H      -5.773635     -7.147530      2.013896
  H      -5.036446     -7.747188      3.506333
  H      -3.766980     -6.089470      1.268694
  H      -3.327288     -7.751188      1.748195
  H      -1.095390     -3.644263      1.595052
  H      -2.318017     -4.523170      0.675216
  H      -0.870486     -5.273824      3.243151
  H      -1.041038     -6.224335      1.750882
  C      -1.416031      3.216641      2.826076
  C      -2.909620      3.485653      3.002769
  C      -3.517783      2.795464      4.214423
  O      -3.329792      1.355036      4.168510
  C      -4.192310      0.680749      3.358395
  O      -5.165415      1.176655      2.804014
  N      -3.829956     -0.639510      3.270825
  C      -4.508145     -1.486912      2.302000
  C      -3.603957     -2.445592      1.518443
  C      -4.496202     -3.070319      0.393147
  C      -4.240876     -2.477250     -0.998024
  C      -4.138266     -0.951496     -0.946664
  C      -2.994667     -0.488991     -0.009772
  C      -2.460325     -1.626855      0.875102
  C     -10.628892     -0.849432      9.423590
  C     -10.488415     -2.156274      8.643501
  C      -9.065845     -2.355844      8.162858
  O      -9.018818     -3.606928      7.421046
  C      -7.822976     -3.911069      6.866003
  O      -6.812236     -3.211967      6.966425
  N      -7.895489     -5.092599      6.193432
  C      -6.767759     -5.633709      5.472693
  C      -6.801463     -5.449511      3.922266
  C      -7.770258     -6.495699      3.325798
  C      -8.234050     -6.132530      1.914644
  C      -9.117816     -4.866776      1.943632
  C      -8.792981     -3.986984      3.163472
  C      -7.303117     -4.035847      3.502742
  C       0.417436      3.395862      6.522512
  C       0.515687      1.923735      6.920743
  C      -0.024801      1.019069      5.832153
  O       0.103785     -0.354204      6.297641
  C      -0.531287     -1.285857      5.549737
  O      -1.169499     -1.043867      4.524394
  N      -0.362693     -2.526632      6.084354
  C      -1.017548     -3.678092      5.513151
  C      -2.032353     -4.415349      6.436076
  C      -2.867353     -3.420823      7.294508
  C      -2.328073     -3.235674      8.715081
  C      -2.357092     -4.552621      9.509981
  C      -2.053205     -5.767076      8.605001
  C      -1.237554     -5.336210      7.385801
  H      -0.842246      3.566631      3.697233
  H      -1.026374      3.733228      1.938004
  H      -1.217807      2.141925      2.705082
  H      -3.465939      3.175991      2.104848
  H      -3.090152      4.566789      3.122724
  H      -4.590697      3.014091      4.300375
  H      -3.008322      3.096262      5.140971
  H      -2.897503     -0.883027      3.622646
  H      -5.005938     -0.821776      1.585833
  H      -5.313466     -2.065527      2.779162
  H      -4.349376     -4.159769      0.367674
  H      -5.552984     -2.918616      0.669007
  H      -5.048539     -2.785571     -1.679072
  H      -3.310096     -2.895035     -1.416630
  H      -3.986415     -0.550526     -1.958924
  H      -5.101106     -0.541944     -0.600282
  H      -3.334641      0.350841      0.613439
  H      -2.150624     -0.105576     -0.601870
  H      -1.847575     -2.286993      0.248848
  H      -1.798002     -1.227006      1.657196
  H     -10.363230      0.017911      8.800935
  H      -9.976441     -0.838939     10.309496
  H     -11.662140     -0.709822      9.768099
  H     -11.164361     -2.153683      7.773862
  H     -10.780089     -3.010227      9.274904
  H      -8.356656     -2.415731      9.002452
  H      -8.742632     -1.539627      7.499325
  H      -8.781292     -5.587023      6.217680
  H      -6.677244     -6.709550      5.694649
  H      -5.873397     -5.141470      5.875967
  H      -7.336896     -7.503464      3.377570
  H      -8.653367     -6.530276      3.985273
  H      -8.776381     -6.974920      1.461962
  H      -7.353221     -5.954871      1.276207
  H      -8.966615     -4.291671      1.017471
  H     -10.181238     -5.148441      1.964564
  H      -9.382058     -4.307596      4.035930
  H      -9.085843     -2.944667      2.969786
  H      -7.052193     -3.301890      4.277141
  H      -6.734475     -3.746273      2.605592
  H       0.821317      4.042193      7.313139
  H      -0.627326      3.693882      6.347458
  H       0.982830      3.600387      5.601022
  H       1.563813      1.656022      7.127785
  H      -0.050304      1.743390      7.848343
  H       0.543063      1.127251      4.894651
  H      -1.083083      1.220268      5.613013
  H      -4.463202     -1.945044      4.732193
  H      -0.268983     -4.412606      5.165949
  H      -1.539584     -3.293242      4.625987
  H      -2.936880     -2.449330      6.789358
  H      -3.891002     -3.819518      7.360005
  H      -1.302653     -2.836565      8.678360
  H      -2.926062     -2.469890      9.230719
  H      -3.344626     -4.682600      9.977839
  H      -1.627722     -4.500697     10.332324
  H      -2.997654     -6.221751      8.266899
  H      -1.519612     -6.546627      9.167690
  H      -0.821478     -6.190192      6.830802
  H      -0.358308     -4.768982      7.733774
  N      -4.695713     -2.931450      4.923008
  H      -5.321671     -2.998720      5.742059
  H       0.227225     -2.609048      6.905788
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751640785292
  N      -3.065089     -3.552489      2.396517
  C      -1.991746     -4.278677      1.699916
  C      -1.566756     -5.537190      2.433883
  N      -2.725129     -6.184299      3.076610
  C      -3.683826     -6.775275      2.123243
  C      -5.037766     -6.902109      2.794245
  N      -5.377918     -5.643360      3.477727
  Mo     -3.925902     -4.410555      3.975073
  N      -2.942912     -5.175171      5.522086
  C      -2.963278     -6.637949      5.469232
  C      -2.317514     -7.113120      4.164693
  H      -4.008609     -6.983717      5.506305
  H      -2.456330     -7.096146      6.327351
  H      -2.605298     -8.146837      3.919548
  H      -1.223312     -7.084245      4.254998
  H      -5.776486     -7.146317      2.018044
  H      -5.037446     -7.746341      3.509437
  H      -3.770321     -6.089947      1.269431
  H      -3.331117     -7.751963      1.748344
  H      -1.096263     -3.646569      1.591327
  H      -2.321134     -4.524495      0.673507
  H      -0.869790     -5.276443      3.238866
  H      -1.043773     -6.226765      1.746875
  C      -1.418390      3.213575      2.826521
  C      -2.911880      3.482656      3.003896
  C      -3.519635      2.792893      4.216015
  O      -3.331859      1.352402      4.170545
  C      -4.194314      0.678093      3.360391
  O      -5.166925      1.174244      2.805349
  N      -3.831877     -0.642132      3.272595
  C      -4.509370     -1.489033      2.302829
  C      -3.604611     -2.446563      1.518492
  C      -4.496735     -3.071690      0.393365
  C      -4.242525     -2.477918     -0.997700
  C      -4.141237     -0.952094     -0.945857
  C      -2.997654     -0.488900     -0.009273
  C      -2.461950     -1.626613      0.874968
  C     -10.641892     -0.844677      9.416004
  C     -10.498190     -2.152480      8.638116
  C      -9.074902     -2.349869      8.158718
  O      -9.024760     -3.602085      7.418997
  C      -7.827904     -3.904627      6.865305
  O      -6.818750     -3.203158      6.965261
  N      -7.897442     -5.087430      6.194683
  C      -6.768064     -5.627824      5.475884
  C      -6.800728     -5.446415      3.925060
  C      -7.769629     -6.493351      3.330131
  C      -8.232444     -6.132818      1.918006
  C      -9.115886     -4.866785      1.944055
  C      -8.791393     -3.984704      3.162335
  C      -7.301729     -4.033393      3.502498
  C       0.413691      3.394993      6.529996
  C       0.515125      1.922157      6.924777
  C      -0.023797      1.018900      5.834241
  O       0.107959     -0.355190      6.296383
  C      -0.528440     -1.286178      5.548749
  O      -1.169498     -1.043180      4.525395
  N      -0.357323     -2.527609      6.081031
  C      -1.012939     -3.678737      5.510073
  C      -2.026254     -4.416521      6.434212
  C      -2.860080     -3.422450      7.294233
  C      -2.318996     -3.238166      8.714230
  C      -2.347205     -4.555588      9.508355
  C      -2.043939     -5.769482      8.602388
  C      -1.229976     -5.337714      7.382409
  H      -0.844118      3.563921      3.697217
  H      -1.029242      3.729845      1.938041
  H      -1.220160      2.138828      2.705800
  H      -3.468598      3.172829      2.106283
  H      -3.092278      4.563845      3.123644
  H      -4.592494      3.011688      4.302244
  H      -3.009831      3.093971      5.142272
  H      -2.899589     -0.885765      3.624884
  H      -5.007441     -0.823510      1.587212
  H      -5.314419     -2.068552      2.779334
  H      -4.348926     -4.161003      0.367447
  H      -5.553542     -2.921030      0.669733
  H      -5.050205     -2.786715     -1.678517
  H      -3.311554     -2.894739     -1.416837
  H      -3.990157     -0.550655     -1.958048
  H      -5.104291     -0.543498     -0.598933
  H      -3.338144      0.350407      0.614352
  H      -2.154184     -0.104542     -0.601576
  H      -1.848879     -2.285976      0.248223
  H      -1.799675     -1.226455      1.656947
  H     -10.377576      0.022198      8.792127
  H      -9.990077     -0.831423     10.302338
  H     -11.675656     -0.706626      9.759585
  H     -11.173565     -2.152699      7.768026
  H     -10.788511     -3.006009      9.270718
  H      -8.366142     -2.406879      8.998872
  H      -8.752968     -1.534073      7.494050
  H      -8.782234     -5.583646      6.219249
  H      -6.676202     -6.703160      5.699737
  H      -5.874778     -5.133602      5.879157
  H      -7.336685     -7.501185      3.384128
  H      -8.653118     -6.526252      3.989193
  H      -8.774726     -6.975927      1.466610
  H      -7.351159     -5.956631      1.279780
  H      -8.964104     -4.293567      1.016822
  H     -10.179393     -5.148126      1.965058
  H      -9.381051     -4.303382      4.035108
  H      -9.083773     -2.942662      2.966444
  H      -7.051036     -3.297964      4.275538
  H      -6.732493     -3.745743      2.605104
  H       0.816112      4.040359      7.322154
  H      -0.631721      3.691098      6.355607
  H       0.978638      3.602861      5.608980
  H       1.563867      1.656152      7.130909
  H      -0.050241      1.738515      7.852113
  H       0.543495      1.130584      4.896799
  H      -1.082602      1.218288      5.616042
  H      -4.455513     -1.944749      4.735041
  H      -0.264834     -4.412946      5.161242
  H      -1.536483     -3.293420      4.624016
  H      -2.930215     -2.450711      6.789643
  H      -3.883650     -3.821114      7.360921
  H      -1.293548     -2.839178      8.676502
  H      -2.916227     -2.472608      9.231081
  H      -3.334392     -4.685950      9.976850
  H      -1.617236     -4.504048     10.330185
  H      -2.988618     -6.224410      8.265259
  H      -1.509303     -6.549092      9.164014
  H      -0.814417     -6.191299      6.826423
  H      -0.350435     -4.770432      7.729519
  N      -4.690348     -2.930756      4.925023
  H      -5.311061     -2.997420      5.748223
  H       0.234392     -2.610629      6.901106
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661787-xBuK/orca E -6507.751640503206
  N      -3.066151     -3.551248      2.397466
  C      -1.992441     -4.276791      1.700764
  C      -1.566962     -5.535349      2.434391
  N      -2.725100     -6.183099      3.076872
  C      -3.683447     -6.774277      2.123288
  C      -5.037332     -6.901934      2.794229
  N      -5.378174     -5.643501      3.477942
  Mo     -3.926757     -4.410125      3.975710
  N      -2.943269     -5.174525      5.522511
  C      -2.963059     -6.637306      5.469439
  C      -2.317192     -7.112035      4.164763
  H      -4.008245     -6.983508      5.506617
  H      -2.455819     -7.095419      6.327431
  H      -2.604708     -8.145772      3.919400
  H      -1.222993     -7.082916      4.255047
  H      -5.775909     -7.146371      2.017957
  H      -5.036593     -7.746304      3.509256
  H      -3.770231     -6.088774      1.269649
  H      -3.330257     -7.750704      1.748158
  H      -1.097215     -3.644253      1.592478
  H      -2.321607     -4.522414      0.674239
  H      -0.870152     -5.274532      3.239482
  H      -1.043664     -6.224515      1.747215
  C      -1.413788      3.213186      2.827510
  C      -2.907087      3.483809      3.004053
  C      -3.516051      2.794947      4.216066
  O      -3.329490      1.354278      4.171091
  C      -4.192786      0.680286      3.361595
  O      -5.165200      1.176933      2.806641
  N      -3.830848     -0.640059      3.273524
  C      -4.509392     -1.486824      2.304375
  C      -3.605643     -2.445065      1.519738
  C      -4.498646     -3.069758      0.395072
  C      -4.244476     -2.476528     -0.996217
  C      -4.142227     -0.950755     -0.944799
  C      -2.998126     -0.488011     -0.008613
  C      -2.462765     -1.625887      0.875615
  C     -10.647998     -0.850310      9.416268
  C     -10.502852     -2.157857      8.638216
  C      -9.079364     -2.353605      8.158751
  O      -9.027868     -3.605625      7.418792
  C      -7.830660     -3.906779      6.865108
  O      -6.822197     -3.204377      6.965495
  N      -7.898820     -5.089642      6.194454
  C      -6.768710     -5.628879      5.475921
  C      -6.801178     -5.447486      3.925088
  C      -7.769170     -6.495159      3.330002
  C      -8.232086     -6.134958      1.917831
  C      -9.116598     -4.869677      1.943840
  C      -8.792867     -3.987291      3.162108
  C      -7.303203     -4.034860      3.502418
  C       0.421480      3.394902      6.524215
  C       0.521842      1.922333      6.920227
  C      -0.019654      1.018708      5.831267
  O       0.110363     -0.355075      6.294761
  C      -0.527713     -1.285945      5.548367
  O      -1.167779     -1.043191      4.524335
  N      -0.357325     -2.527205      6.081281
  C      -1.013141     -3.678342      5.510556
  C      -2.026891     -4.415565      6.434657
  C      -2.861000     -3.421040      7.293868
  C      -2.320487     -3.236177      8.714007
  C      -2.349193     -4.553243      9.508690
  C      -2.045490     -5.767553      8.603431
  C      -1.231023     -5.336375      7.383577
  H      -0.839602      3.563316      3.698361
  H      -1.023683      3.728713      1.939019
  H      -1.216554      2.138189      2.707336
  H      -3.463668      3.174304      2.106256
  H      -3.086448      4.565215      3.123432
  H      -4.588756      3.014725      4.301723
  H      -3.006384      3.095846      5.142445
  H      -2.898439     -0.884052      3.625268
  H      -5.007499     -0.821207      1.588869
  H      -5.314496     -2.065723      2.781511
  H      -4.351721     -4.159192      0.369387
  H      -5.555238     -2.918178      0.671770
  H      -5.052564     -2.784977     -1.676706
  H      -3.313901     -2.894049     -1.415531
  H      -3.991150     -0.549687     -1.957137
  H      -5.104951     -0.541483     -0.597754
  H      -3.338003      0.351549      0.615010
  H      -2.154631     -0.104165     -0.601210
  H      -1.850308     -2.285736      0.248766
  H      -1.799953     -1.225975      1.657268
  H     -10.384728      0.016933      8.792462
  H      -9.996128     -0.836403     10.302549
  H     -11.681889     -0.713482      9.759948
  H     -11.178244     -2.158715      7.768136
  H     -10.792218     -3.011784      9.270718
  H      -8.370525     -2.409989      8.998879
  H      -8.758343     -1.537334      7.494222
  H      -8.783110     -5.586764      6.218781
  H      -6.675843     -6.704130      5.699781
  H      -5.876012     -5.133785      5.879427
  H      -7.335432     -7.502653      3.384030
  H      -8.652720     -6.528772      3.988951
  H      -8.773600     -6.978495      1.466313
  H      -7.350861     -5.957995      1.279733
  H      -8.965301     -4.296359      1.016588
  H     -10.179866     -5.151920      1.964843
  H      -9.382400     -4.306324      4.034837
  H      -9.085970     -2.945470      2.966117
  H      -7.053148     -3.299197      4.275436
  H      -6.734100     -3.746829      2.605066
  H       0.825382      4.040607      7.315339
  H      -0.623830      3.691835      6.350668
  H       0.985608      3.601340      5.602376
  H       1.570579      1.655316      7.125081
  H      -0.042390      1.740183      7.848550
  H       0.546780      1.128549      4.893101
  H      -1.078382      1.219596      5.614006
  H      -4.457573     -1.944881      4.736437
  H      -0.265112     -4.412844      5.162186
  H      -1.536359     -3.293218      4.624232
  H      -2.930865     -2.449562      6.788738
  H      -3.884620     -3.819601      7.360378
  H      -1.294960     -2.837337      8.676565
  H      -2.917821     -2.470301      9.230277
  H      -3.336670     -4.683348      9.976653
  H      -1.619707     -4.501369     10.330926
  H      -2.990018     -6.222699      8.266176
  H      -1.511063     -6.546875      9.165664
  H      -0.815310     -6.190242      6.828149
  H      -0.351582     -4.768990      7.730754
  N      -4.692083     -2.931057      4.926001
  H      -5.311900     -2.998332      5.749859
  H       0.234298     -2.610150      6.901430
