126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6505.921559231068
  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
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.134627794780
  N      -2.573460     -3.613666      2.611061
  C      -1.606446     -4.644886      2.309224
  C      -1.903200     -5.974313      3.046288
  N      -3.323559     -6.117075      3.393806
  C      -4.116071     -6.361377      2.181267
  C      -5.584890     -5.998015      2.388535
  N      -5.765616     -4.606654      2.817147
  Mo     -4.105239     -4.115698      4.039646
  N      -3.779093     -5.110583      5.826866
  C      -3.963914     -6.540352      5.774181
  C      -3.527707     -7.169451      4.406915
  H      -5.034042     -6.748791      5.920194
  H      -3.446203     -7.047694      6.593137
  H      -4.308296     -7.855721      4.070782
  H      -2.614499     -7.758213      4.529859
  H      -6.113899     -6.192572      1.443156
  H      -5.986778     -6.694507      3.143366
  H      -3.713438     -5.708219      1.411396
  H      -4.037648     -7.404337      1.845949
  H      -0.584956     -4.323879      2.605561
  H      -1.565514     -4.834411      1.230344
  H      -1.329018     -5.976223      3.973047
  H      -1.562706     -6.816819      2.429444
  C      -0.962700      2.702344      2.205055
  C      -2.367484      2.830724      1.621144
  C      -3.463306      2.570772      2.650207
  O      -3.460729      1.193514      3.161715
  C      -4.083448      0.267892      2.407888
  O      -4.663420      0.538422      1.363296
  N      -4.122910     -0.970265      3.001943
  C      -4.245750     -2.109857      2.115781
  C      -2.931155     -2.678651      1.534192
  C      -3.281144     -3.308843      0.140078
  C      -2.142490     -3.295776     -0.884135
  C      -1.780811     -1.855083     -1.261424
  C      -1.969983     -0.911557     -0.064352
  C      -1.796261     -1.645297      1.267120
  C      -8.780534     -2.041159     11.442722
  C      -8.922475     -2.498440      9.990864
  C      -7.608728     -3.076385      9.475455
  O      -7.828495     -3.639245      8.140192
  C      -6.893709     -3.638871      7.218733
  O      -5.746068     -3.192270      7.321961
  N      -7.381381     -4.158052      6.052848
  C      -6.625652     -4.768447      4.989069
  C      -7.033654     -4.404731      3.547179
  C      -8.240349     -5.260368      3.080451
  C      -8.844259     -4.719215      1.785926
  C      -9.567055     -3.392541      2.050771
  C      -8.982228     -2.700172      3.287425
  C      -7.467303     -2.909144      3.420519
  C      -2.406975      3.514274      7.079561
  C      -3.214202      2.275332      6.694179
  C      -2.315693      1.179868      6.126735
  O      -3.098789      0.001925      5.806738
  C      -2.340580     -1.061324      5.266964
  O      -1.437906     -0.868262      4.422431
  N      -2.702594     -2.210402      5.813739
  C      -2.120986     -3.470778      5.474607
  C      -2.526372     -4.612128      6.442590
  C      -2.795857     -4.112285      7.892884
  C      -1.495297     -3.846816      8.651046
  C      -0.740997     -5.152416      8.944643
  C      -1.132620     -6.233521      7.935487
  C      -1.343460     -5.629619      6.542477
  H      -0.797914      3.460153      2.967321
  H      -0.222025      2.829931      1.420287
  H      -0.824150      1.715177      2.660564
  H      -2.504964      2.133597      0.790080
  H      -2.520509      3.844769      1.247360
  H      -4.454260      2.751363      2.223774
  H      -3.317906      3.165897      3.554095
  H      -3.320311     -1.203346      3.573544
  H      -4.995859     -1.875562      1.334758
  H      -4.533563     -3.012008      2.693688
  H      -3.672237     -4.320682      0.284036
  H      -4.107375     -2.727199     -0.281581
  H      -2.464437     -3.842706     -1.771304
  H      -1.266646     -3.804674     -0.478063
  H      -0.744073     -1.822895     -1.595499
  H      -2.411920     -1.512295     -2.081225
  H      -2.970983     -0.464948     -0.070427
  H      -1.249774     -0.093561     -0.111740
  H      -0.843373     -2.184808      1.270196
  H      -1.727128     -0.927910      2.097229
  H      -8.012197     -1.276266     11.532443
  H      -8.519331     -2.879963     12.082439
  H      -9.726816     -1.627347     11.779499
  H      -9.218330     -1.662822      9.352191
  H      -9.686371     -3.274031      9.918053
  H      -7.269675     -3.903342     10.107754
  H      -6.808490     -2.330612      9.401598
  H      -8.332529     -4.475175      6.171719
  H      -6.704840     -5.861259      5.107700
  H      -5.569786     -4.413220      5.027066
  H      -7.952324     -6.302402      2.951970
  H      -8.992949     -5.234956      3.871892
  H      -9.537174     -5.449101      1.369487
  H      -8.030755     -4.572921      1.068897
  H      -9.464971     -2.739505      1.183772
  H     -10.629678     -3.565982      2.218230
  H      -9.458513     -3.066763      4.199747
  H      -9.170392     -1.624489      3.241769
  H      -7.141834     -2.335280      4.294835
  H      -6.973655     -2.471364      2.537352
  H      -3.081481      4.274916      7.463764
  H      -1.881823      3.911937      6.214976
  H      -1.680746      3.266003      7.849478
  H      -3.735302      1.865471      7.564635
  H      -3.969580      2.513362      5.937693
  H      -1.552276      0.877125      6.856018
  H      -1.810401      1.503004      5.210242
  H      -3.715987     -2.434259      5.524667
  H      -1.019047     -3.361046      5.345904
  H      -2.504919     -3.900588      4.506513
  H      -3.405045     -3.201363      7.859751
  H      -3.394164     -4.866270      8.411715
  H      -0.893753     -3.166839      8.033030
  H      -1.721782     -3.317652      9.577503
  H      -0.977488     -5.498757      9.950248
  H       0.331710     -4.965185      8.896229
  H      -2.047952     -6.734669      8.255723
  H      -0.345176     -6.985574      7.873975
  H      -1.480037     -6.441754      5.828919
  H      -0.423000     -5.107368      6.258407
  N      -4.323318     -2.278193      5.075344
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.247552485103
  N      -2.587200     -3.604570      2.615608
  C      -1.611597     -4.629249      2.308116
  C      -1.893830     -5.960198      3.043094
  N      -3.315357     -6.113060      3.393297
  C      -4.109966     -6.362772      2.178654
  C      -5.576571     -6.010644      2.393950
  N      -5.760561     -4.618405      2.828432
  Mo     -4.106883     -4.107980      4.050303
  N      -3.761837     -5.111482      5.832697
  C      -3.948029     -6.543544      5.775015
  C      -3.514314     -7.168979      4.407388
  H      -5.017664     -6.755438      5.925330
  H      -3.425731     -7.052018      6.593064
  H      -4.294060     -7.857817      4.068351
  H      -2.596179     -7.754912      4.525502
  H      -6.108566     -6.205325      1.448262
  H      -5.973296     -6.717044      3.145064
  H      -3.712020     -5.706475      1.405346
  H      -4.023373     -7.407211      1.842928
  H      -0.590741     -4.301367      2.598199
  H      -1.576256     -4.816890      1.227019
  H      -1.318408     -5.961429      3.970539
  H      -1.548885     -6.802703      2.425428
  C      -1.024411      2.744813      2.172013
  C      -2.426448      2.867051      1.576101
  C      -3.528605      2.605345      2.595671
  O      -3.515251      1.232538      3.103559
  C      -4.127453      0.298978      2.346440
  O      -4.713937      0.554963      1.297653
  N      -4.146521     -0.931641      2.961474
  C      -4.263343     -2.093277      2.105960
  C      -2.946415     -2.670905      1.531913
  C      -3.291057     -3.314474      0.142813
  C      -2.147135     -3.307127     -0.876052
  C      -1.782249     -1.866739     -1.261002
  C      -1.977101     -0.913751     -0.069195
  C      -1.810069     -1.641671      1.267616
  C      -8.848380     -2.050263     11.445496
  C      -8.989983     -2.517733      9.995678
  C      -7.676829     -3.092623      9.482332
  O      -7.899148     -3.660343      8.154530
  C      -6.939860     -3.647025      7.240222
  O      -5.805339     -3.190349      7.377682
  N      -7.408553     -4.171348      6.063370
  C      -6.635774     -4.773755      5.002816
  C      -7.032381     -4.411151      3.556237
  C      -8.235589     -5.262053      3.079007
  C      -8.826540     -4.712641      1.780823
  C      -9.542403     -3.378168      2.043961
  C      -8.961792     -2.689683      3.287604
  C      -7.449059     -2.911389      3.428866
  C      -2.304897      3.528365      7.065947
  C      -3.119046      2.289785      6.691452
  C      -2.224673      1.182848      6.148524
  O      -3.023844      0.014586      5.842463
  C      -2.281281     -1.055219      5.321020
  O      -1.373904     -0.877828      4.484621
  N      -2.668047     -2.213680      5.862827
  C      -2.096286     -3.470844      5.504416
  C      -2.507165     -4.621904      6.458698
  C      -2.781053     -4.136132      7.909922
  C      -1.481188     -3.882658      8.675598
  C      -0.732062     -5.196412      8.958366
  C      -1.124284     -6.267092      7.935091
  C      -1.327955     -5.647806      6.547581
  H      -0.866846      3.506829      2.937407
  H      -0.272941      2.873689      1.392293
  H      -0.885039      1.758590      2.631864
  H      -2.554671      2.166643      0.743772
  H      -2.581509      3.881649      1.194950
  H      -4.519007      2.782145      2.162857
  H      -3.391715      3.202106      3.503022
  H      -3.342200     -1.128724      3.545968
  H      -5.011659     -1.878871      1.323807
  H      -4.548166     -2.994168      2.688137
  H      -3.681462     -4.327283      0.291921
  H      -4.118309     -2.737240     -0.287313
  H      -2.463902     -3.863191     -1.763213
  H      -1.270812     -3.815133     -0.462953
  H      -0.740811     -1.837043     -1.591982
  H      -2.408837     -1.529292     -2.090918
  H      -2.978576     -0.465636     -0.084903
  H      -1.255815     -0.093142     -0.119442
  H      -0.855893     -2.183790      1.276482
  H      -1.744179     -0.923613      2.096705
  H      -8.080718     -1.279090     11.531067
  H      -8.581293     -2.885881     12.093719
  H      -9.797754     -1.636184     11.785370
  H      -9.290558     -1.685055      9.351273
  H      -9.755069     -3.296883      9.927174
  H      -7.331618     -3.915640     10.119877
  H      -6.879828     -2.342560      9.403076
  H      -8.359908     -4.503779      6.167443
  H      -6.700869     -5.867944      5.119084
  H      -5.584534     -4.412004      5.052941
  H      -7.950651     -6.308100      2.951008
  H      -8.996186     -5.236093      3.866903
  H      -9.521809     -5.439334      1.354028
  H      -8.005616     -4.570526      1.068067
  H      -9.429014     -2.722668      1.176234
  H     -10.611593     -3.544180      2.199809
  H      -9.450126     -3.054799      4.197550
  H      -9.144205     -1.610684      3.243252
  H      -7.116458     -2.342078      4.304747
  H      -6.946214     -2.482142      2.548134
  H      -2.975480      4.305202      7.434711
  H      -1.766844      3.911408      6.197570
  H      -1.583233      3.286632      7.847686
  H      -3.653595      1.897392      7.564541
  H      -3.866211      2.525324      5.922643
  H      -1.466419      0.883901      6.887825
  H      -1.710645      1.492334      5.229841
  H      -3.704378     -2.469568      5.569995
  H      -0.998292     -3.367201      5.375595
  H      -2.479630     -3.888569      4.529733
  H      -3.388857     -3.224919      7.881237
  H      -3.384737     -4.896232      8.418763
  H      -0.871199     -3.198759      8.067803
  H      -1.707383     -3.359566      9.608810
  H      -0.973557     -5.553323      9.962811
  H       0.345486     -5.015240      8.917719
  H      -2.045135     -6.768248      8.248841
  H      -0.340278     -7.026929      7.869689
  H      -1.465088     -6.452694      5.822677
  H      -0.402326     -5.127251      6.270653
  N      -4.360773     -2.301193      5.068051
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.328815516639
  N      -2.604096     -3.602135      2.615016
  C      -1.622077     -4.621783      2.300768
  C      -1.889986     -5.953731      3.033580
  N      -3.311536     -6.114101      3.388136
  C      -4.110582     -6.367873      2.173669
  C      -5.574457     -6.023293      2.399263
  N      -5.758280     -4.630326      2.839002
  Mo     -4.109989     -4.102784      4.056312
  N      -3.744042     -5.112197      5.833544
  C      -3.933460     -6.546261      5.772654
  C      -3.505046     -7.171058      4.405152
  H      -5.002440     -6.759893      5.929092
  H      -3.406522     -7.054850      6.589552
  H      -4.284734     -7.861864      4.065511
  H      -2.582868     -7.754436      4.518010
  H      -6.111593     -6.216695      1.454793
  H      -5.967343     -6.737515      3.147041
  H      -3.716950     -5.710313      1.396658
  H      -4.018024     -7.413501      1.838331
  H      -0.601326     -4.288047      2.582902
  H      -1.594623     -4.807389      1.218076
  H      -1.312389     -5.955556      3.960909
  H      -1.543005     -6.796507      2.414898
  C      -1.047763      2.755251      2.169678
  C      -2.444738      2.879977      1.559751
  C      -3.556629      2.625557      2.568797
  O      -3.543015      1.257188      3.076117
  C      -4.150940      0.322583      2.312693
  O      -4.736801      0.572487      1.260794
  N      -4.159779     -0.903716      2.939184
  C      -4.276659     -2.075658      2.099318
  C      -2.960389     -2.664007      1.528753
  C      -3.301592     -3.311883      0.141339
  C      -2.152542     -3.308673     -0.872136
  C      -1.778660     -1.868270     -1.255918
  C      -1.975245     -0.912249     -0.064266
  C      -1.818089     -1.642308      1.273598
  C      -8.866825     -2.049710     11.455072
  C      -9.021006     -2.526340     10.008783
  C      -7.715395     -3.105910      9.487283
  O      -7.952292     -3.676974      8.167779
  C      -6.973619     -3.654893      7.255801
  O      -5.848995     -3.195269      7.418969
  N      -7.433656     -4.180413      6.073137
  C      -6.648544     -4.776687      5.015697
  C      -7.033695     -4.414698      3.565069
  C      -8.234112     -5.259413      3.077642
  C      -8.811903     -4.701754      1.776297
  C      -9.519549     -3.359779      2.038247
  C      -8.942878     -2.675943      3.288477
  C      -7.432960     -2.910661      3.437365
  C      -2.292279      3.544552      7.029233
  C      -3.090907      2.291082      6.669106
  C      -2.183084      1.189326      6.144481
  O      -2.977770      0.016029      5.855254
  C      -2.238272     -1.052155      5.352382
  O      -1.329407     -0.885764      4.519116
  N      -2.641363     -2.212473      5.896313
  C      -2.073199     -3.467381      5.527763
  C      -2.489016     -4.627510      6.470647
  C      -2.771079     -4.155007      7.921483
  C      -1.474151     -3.909396      8.695909
  C      -0.727666     -5.228627      8.970543
  C      -1.116403     -6.290875      7.934622
  C      -1.312357     -5.659148      6.551612
  H      -0.893447      3.520868      2.936587
  H      -0.284052      2.879066      1.396937
  H      -0.914843      1.770085      2.635508
  H      -2.567200      2.176097      0.727438
  H      -2.593682      3.894661      1.169029
  H      -4.544104      2.804723      2.127480
  H      -3.425808      3.226531      3.476152
  H      -3.356456     -1.074195      3.537941
  H      -5.024213     -1.870294      1.318548
  H      -4.565068     -2.974945      2.679299
  H      -3.695403     -4.324453      0.289641
  H      -4.127290     -2.733756     -0.294019
  H      -2.465954     -3.867004     -1.761998
  H      -1.278058     -3.821470     -0.455937
  H      -0.733231     -1.843416     -1.583412
  H      -2.398639     -1.529037     -2.093415
  H      -2.975038     -0.458572     -0.087537
  H      -1.250071     -0.092168     -0.112875
  H      -0.865339     -2.190501      1.285593
  H      -1.752425     -0.928403      2.105917
  H      -8.095463     -1.277283     11.530993
  H      -8.594005     -2.882783     12.109340
  H      -9.813413     -1.630186     11.805079
  H      -9.326111     -1.695051      9.361465
  H      -9.792227     -3.303628      9.950135
  H      -7.364398     -3.926508     10.127745
  H      -6.918026     -2.356337      9.398343
  H      -8.384508     -4.523867      6.166634
  H      -6.700413     -5.871982      5.130329
  H      -5.601882     -4.410434      5.078667
  H      -7.953262     -6.309088      2.950737
  H      -9.002294     -5.232248      3.861409
  H      -9.509615     -5.423947      1.339425
  H      -7.984206     -4.564352      1.067827
  H      -9.394865     -2.702260      1.170523
  H     -10.594375     -3.517626      2.182251
  H      -9.442958     -3.039347      4.195331
  H      -9.119559     -1.594228      3.245760
  H      -7.092352     -2.346703      4.314385
  H      -6.921578     -2.490089      2.558689
  H      -2.970944      4.323633      7.386614
  H      -1.753907      3.923939      6.155505
  H      -1.566732      3.323377      7.817640
  H      -3.625491      1.905672      7.547342
  H      -3.840151      2.509784      5.895394
  H      -1.422280      0.908410      6.890460
  H      -1.669442      1.495282      5.222582
  H      -3.694386     -2.506569      5.599513
  H      -0.978014     -3.368919      5.398683
  H      -2.452607     -3.876054      4.548710
  H      -3.380052     -3.244950      7.894892
  H      -3.378145     -4.921957      8.420323
  H      -0.856849     -3.221205      8.098672
  H      -1.702503     -3.392199      9.634321
  H      -0.974457     -5.595076      9.973143
  H       0.353483     -5.051339      8.938891
  H      -2.041513     -6.793153      8.241630
  H      -0.334816     -7.056546      7.867910
  H      -1.447029     -6.457809      5.816810
  H      -0.382880     -5.138842      6.282086
  N      -4.398442     -2.336250      5.040392
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.389286008512
  N      -2.619990     -3.601107      2.614985
  C      -1.632413     -4.615956      2.293757
  C      -1.886035     -5.949491      3.023768
  N      -3.307006     -6.116919      3.382475
  C      -4.111627     -6.372515      2.169421
  C      -5.572786     -6.033548      2.407554
  N      -5.754602     -4.640704      2.853779
  Mo     -4.110544     -4.097789      4.063115
  N      -3.724212     -5.114730      5.833259
  C      -3.919062     -6.549863      5.768806
  C      -3.496326     -7.174524      4.401703
  H      -4.987645     -6.763481      5.931027
  H      -3.388776     -7.059280      6.584404
  H      -4.276221     -7.866401      4.061383
  H      -2.571011     -7.755881      4.509659
  H      -6.116911     -6.223747      1.465373
  H      -5.962160     -6.754816      3.151851
  H      -3.722529     -5.713776      1.389138
  H      -4.014686     -7.418748      1.833591
  H      -0.611649     -4.276507      2.567314
  H      -1.613729     -4.799070      1.209795
  H      -1.306402     -5.953121      3.950913
  H      -1.537330     -6.791912      2.403555
  C      -1.080618      2.779115      2.157876
  C      -2.472446      2.899702      1.533911
  C      -3.593296      2.649708      2.532946
  O      -3.574986      1.286446      3.043701
  C      -4.175649      0.346402      2.277384
  O      -4.761269      0.586542      1.223422
  N      -4.171087     -0.875094      2.915708
  C      -4.286363     -2.056341      2.091807
  C      -2.971097     -2.656810      1.526299
  C      -3.308785     -3.307944      0.140434
  C      -2.154385     -3.309798     -0.867251
  C      -1.769491     -1.870093     -1.248746
  C      -1.966968     -0.911551     -0.057306
  C      -1.821468     -1.643934      1.281240
  C      -8.883554     -2.052023     11.465874
  C      -9.049816     -2.536297     10.023085
  C      -7.751638     -3.121268      9.493327
  O      -8.001768     -3.694397      8.180455
  C      -7.005695     -3.664707      7.271337
  O      -5.888770     -3.204378      7.457009
  N      -7.458900     -4.189312      6.084544
  C      -6.661189     -4.778636      5.030926
  C      -7.033840     -4.415321      3.577107
  C      -8.232307     -5.251844      3.077845
  C      -8.795999     -4.684456      1.774058
  C      -9.493878     -3.335160      2.035973
  C      -8.921277     -2.658000      3.293271
  C      -7.414920     -2.906815      3.450270
  C      -2.282085      3.559854      6.985464
  C      -3.065307      2.292550      6.638994
  C      -2.143466      1.192114      6.141880
  O      -2.932193      0.013175      5.867361
  C      -2.192732     -1.056766      5.388991
  O      -1.274133     -0.903412      4.565458
  N      -2.615809     -2.214013      5.932159
  C      -2.047679     -3.466064      5.555438
  C      -2.470700     -4.636103      6.484306
  C      -2.763469     -4.179152      7.935011
  C      -1.470997     -3.943191      8.720382
  C      -0.727996     -5.268114      8.985526
  C      -1.111639     -6.319877      7.935006
  C      -1.297696     -5.673610      6.557461
  H      -0.932671      3.549658      2.924518
  H      -0.305768      2.899632      1.392598
  H      -0.950305      1.796419      2.631036
  H      -2.586204      2.190644      0.703167
  H      -2.618726      3.912518      1.131868
  H      -4.578030      2.826667      2.082586
  H      -3.471556      3.257805      3.438375
  H      -3.371023     -1.016455      3.528447
  H      -5.032125     -1.859416      1.310443
  H      -4.580304     -2.953709      2.669479
  H      -3.707475     -4.319603      0.287543
  H      -4.131788     -2.727865     -0.300156
  H      -2.464441     -3.869198     -1.759865
  H      -1.282886     -3.828448     -0.448216
  H      -0.720590     -1.851384     -1.572237
  H      -2.381710     -1.528005     -2.093316
  H      -2.964185     -0.451116     -0.088697
  H      -1.237111     -0.093332     -0.103619
  H      -0.871209     -2.199030      1.296601
  H      -1.755718     -0.934441      2.116952
  H      -8.108453     -1.279508     11.533064
  H      -8.605931     -2.882666     12.125138
  H      -9.826416     -1.626838     11.825744
  H      -9.358444     -1.705829      9.373815
  H      -9.827433     -3.310450      9.973338
  H      -7.396077     -3.939848     10.136331
  H      -6.953501     -2.372765      9.397049
  H      -8.408592     -4.542489      6.167939
  H      -6.700187     -5.875059      5.142590
  H      -5.618496     -4.408421      5.108252
  H      -7.956587     -6.304751      2.951567
  H      -9.008211     -5.223599      3.856541
  H      -9.496373     -5.400295      1.326306
  H      -7.961621     -4.551945      1.070459
  H      -9.357196     -2.675346      1.169436
  H     -10.573664     -3.483851      2.167579
  H      -9.433574     -3.019967      4.195863
  H      -9.091497     -1.573883      3.253155
  H      -7.066194     -2.349504      4.328778
  H      -6.894776     -2.494351      2.574026
  H      -2.968952      4.343094      7.324099
  H      -1.737102      3.931368      6.109391
  H      -1.559009      3.360715      7.785139
  H      -3.606613      1.918521      7.519633
  H      -3.810458      2.493497      5.855139
  H      -1.386045      0.930432      6.899815
  H      -1.623198      1.490397      5.219850
  H      -3.683004     -2.543632      5.623383
  H      -0.954311     -3.372822      5.427852
  H      -2.421495     -3.864376      4.569787
  H      -3.373514     -3.270011      7.911067
  H      -3.374268     -4.953263      8.421569
  H      -0.845652     -3.250089      8.136066
  H      -1.702717     -3.433956      9.664162
  H      -0.981400     -5.645614      9.984581
  H       0.356088     -5.094888      8.964679
  H      -2.041054     -6.823379      8.233022
  H      -0.332871     -7.090911      7.867024
  H      -1.428828     -6.464238      5.811303
  H      -0.364336     -5.153254      6.297591
  N      -4.426783     -2.381329      5.007915
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.436526743209
  N      -2.637583     -3.602432      2.611775
  C      -1.645552     -4.612722      2.282464
  C      -1.883896     -5.948285      3.009499
  N      -3.303092     -6.122595      3.373905
  C      -4.115948     -6.378577      2.164675
  C      -5.574088     -6.043420      2.418901
  N      -5.751828     -4.651327      2.872289
  Mo     -4.109837     -4.093709      4.068408
  N      -3.701016     -5.118632      5.829485
  C      -3.902684     -6.554127      5.762477
  C      -3.487404     -7.179836      4.395672
  H      -4.970806     -6.766537      5.931625
  H      -3.369028     -7.064303      6.576307
  H      -4.267830     -7.872720      4.056345
  H      -2.559348     -7.759201      4.498370
  H      -6.127933     -6.229186      1.480762
  H      -5.959253     -6.770556      3.160617
  H      -3.732788     -5.719082      1.380713
  H      -4.016734     -7.425057      1.827753
  H      -0.624452     -4.267520      2.545768
  H      -1.637464     -4.793266      1.197634
  H      -1.301184     -5.954418      3.935603
  H      -1.534096     -6.789610      2.386814
  C      -1.094209      2.791936      2.154996
  C      -2.479706      2.912380      1.516360
  C      -3.611000      2.670970      2.504980
  O      -3.594015      1.312581      3.021445
  C      -4.191021      0.369455      2.252344
  O      -4.773306      0.603276      1.196281
  N      -4.177169     -0.849027      2.898111
  C      -4.293664     -2.035175      2.084414
  C      -2.981115     -2.648967      1.522841
  C      -3.316490     -3.299638      0.137233
  C      -2.157496     -3.306127     -0.865347
  C      -1.759641     -1.867243     -1.241001
  C      -1.955830     -0.908838     -0.047848
  C      -1.822672     -1.646086      1.289667
  C      -8.897997     -2.053486     11.478389
  C      -9.075357     -2.545479     10.039478
  C      -7.783687     -3.135243      9.502026
  O      -8.045205     -3.710824      8.194732
  C      -7.035234     -3.675453      7.287348
  O      -5.923740     -3.215272      7.490046
  N      -7.483933     -4.198933      6.098556
  C      -6.673789     -4.780792      5.049119
  C      -7.034399     -4.415174      3.592974
  C      -8.231669     -5.242654      3.081832
  C      -8.781911     -4.665234      1.776518
  C      -9.469372     -3.309204      2.039409
  C      -8.900346     -2.639594      3.303381
  C      -7.397905     -2.902343      3.467685
  C      -2.304160      3.579298      6.926312
  C      -3.064133      2.292672      6.599510
  C      -2.122972      1.198704      6.128778
  O      -2.897671      0.007719      5.873354
  C      -2.152260     -1.063344      5.420745
  O      -1.223624     -0.920587      4.606980
  N      -2.592249     -2.215093      5.964144
  C      -2.020050     -3.464458      5.581925
  C      -2.450438     -4.644980      6.495763
  C      -2.755626     -4.204543      7.946490
  C      -1.468752     -3.977344      8.743585
  C      -0.727850     -5.306690      8.998825
  C      -1.104154     -6.347694      7.933433
  C      -1.280408     -5.686679      6.561762
  H      -0.950705      3.566950      2.920455
  H      -0.308079      2.906237      1.398068
  H      -0.969865      1.811812      2.636016
  H      -2.586674      2.198235      0.687848
  H      -2.619358      3.922957      1.102537
  H      -4.591695      2.848645      2.044693
  H      -3.496971      3.287251      3.406797
  H      -3.383155     -0.965685      3.525600
  H      -5.037518     -1.841961      1.302406
  H      -4.596460     -2.930407      2.657961
  H      -3.721852     -4.309706      0.281251
  H      -4.135724     -2.715393     -0.306880
  H      -2.465271     -3.863549     -1.761613
  H      -1.289887     -3.832735     -0.445487
  H      -0.708045     -1.855601     -1.560938
  H      -2.363789     -1.519415     -2.090840
  H      -2.949545     -0.440153     -0.086128
  H      -1.220271     -0.094013     -0.090552
  H      -0.876035     -2.209067      1.307049
  H      -1.755861     -0.942309      2.129952
  H      -8.120095     -1.280869     11.536956
  H      -8.615342     -2.880935     12.142384
  H      -9.836907     -1.623392     11.847364
  H      -9.387701     -1.716350      9.388324
  H      -9.858444     -3.316559      9.998501
  H      -7.423608     -3.951176     10.147844
  H      -6.985403     -2.387352      9.399691
  H      -8.431731     -4.561203      6.173601
  H      -6.700007     -5.878279      5.157165
  H      -5.634641     -4.406745      5.141137
  H      -7.961423     -6.298320      2.955954
  H      -9.014723     -5.213529      3.855272
  H      -9.485042     -5.373731      1.318202
  H      -7.941625     -4.537527      1.077549
  H      -9.321283     -2.647182      1.174701
  H     -10.553243     -3.448539      2.159342
  H      -9.424165     -3.000265      4.201313
  H      -9.064132     -1.553487      3.266317
  H      -7.040810     -2.352052      4.347431
  H      -6.869936     -2.497310      2.593594
  H      -3.003175      4.361632      7.246627
  H      -1.758439      3.944672      6.045869
  H      -1.580247      3.409410      7.734266
  H      -3.606232      1.928393      7.484887
  H      -3.809466      2.468605      5.809124
  H      -1.365859      0.963260      6.896641
  H      -1.600594      1.490822      5.204984
  H      -3.668209     -2.577543      5.639235
  H      -0.927818     -3.375390      5.456292
  H      -2.387566     -3.852728      4.588572
  H      -3.367735     -3.296832      7.925397
  H      -3.369083     -4.986302      8.419965
  H      -0.836268     -3.278533      8.173096
  H      -1.705028     -3.477338      9.692481
  H      -0.987721     -5.695914      9.993321
  H       0.358242     -5.136015      8.989285
  H      -2.036873     -6.853649      8.221571
  H      -0.327290     -7.122410      7.864340
  H      -1.406258     -6.468545      5.803963
  H      -0.344120     -5.164857      6.312502
  N      -4.446754     -2.434230      4.969415
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.474140800115
  N      -2.656279     -3.606362      2.605703
  C      -1.660771     -4.612406      2.267602
  C      -1.883229     -5.950548      2.991560
  N      -3.299538     -6.131923      3.362839
  C      -4.123186     -6.386624      2.159808
  C      -5.577809     -6.053376      2.433533
  N      -5.749421     -4.662609      2.894771
  Mo     -4.107419     -4.090865      4.072367
  N      -3.674543     -5.124228      5.822382
  C      -3.884504     -6.559380      5.754111
  C      -3.478064     -7.187586      4.387607
  H      -4.952184     -6.769269      5.931005
  H      -3.347723     -7.070299      6.565958
  H      -4.259215     -7.881705      4.051054
  H      -2.547604     -7.764969      4.485169
  H      -6.143987     -6.233533      1.501213
  H      -5.957929     -6.785166      3.173788
  H      -3.747468     -5.726558      1.371763
  H      -4.024206     -7.433021      1.820859
  H      -0.639092     -4.261412      2.519279
  H      -1.664646     -4.790523      1.182277
  H      -1.296603     -5.959663      3.915950
  H      -1.532364     -6.789873      2.365493
  C      -1.103539      2.806090      2.154713
  C      -2.482665      2.925771      1.502414
  C      -3.624147      2.692256      2.480946
  O      -3.609213      1.338407      3.004521
  C      -4.202794      0.392154      2.233143
  O      -4.781014      0.620987      1.175108
  N      -4.180214     -0.824608      2.883110
  C      -4.298541     -2.012954      2.075777
  C      -2.989564     -2.641082      1.518383
  C      -3.322765     -3.288647      0.132011
  C      -2.159270     -3.299342     -0.865464
  C      -1.746911     -1.861482     -1.232537
  C      -1.940712     -0.905179     -0.036426
  C      -1.821104     -1.649104      1.298719
  C      -8.917855     -2.052368     11.489699
  C      -9.102542     -2.553180     10.054982
  C      -7.815005     -3.146174      9.512862
  O      -8.084026     -3.725509      8.210259
  C      -7.063492     -3.686838      7.303754
  O      -5.955322     -3.227074      7.517940
  N      -7.509266     -4.209928      6.114866
  C      -6.686180     -4.783705      5.070363
  C      -7.034951     -4.415034      3.612504
  C      -8.231395     -5.233257      3.089295
  C      -8.768713     -4.646114      1.782985
  C      -9.445941     -3.284194      2.047186
  C      -8.880719     -2.622427      3.317500
  C      -7.382393     -2.898239      3.488849
  C      -2.335648      3.600295      6.858049
  C      -3.069704      2.292967      6.555798
  C      -2.108092      1.206933      6.111349
  O      -2.865458      0.001566      5.878171
  C      -2.111480     -1.071324      5.452297
  O      -1.170557     -0.937534      4.651742
  N      -2.568024     -2.216669      5.995291
  C      -1.989281     -3.463830      5.608177
  C      -2.428340     -4.655289      6.505261
  C      -2.747659     -4.232083      7.956122
  C      -1.467523     -4.013691      8.766046
  C      -0.728299     -5.346774      9.011052
  C      -1.095547     -6.376429      7.930366
  C      -1.261321     -5.700290      6.564950
  H      -0.964504      3.584966      2.918733
  H      -0.307350      2.914900      1.406076
  H      -0.984371      1.828468      2.642721
  H      -2.582896      2.206875      0.676300
  H      -2.615909      3.933635      1.077474
  H      -4.600443      2.870112      2.010572
  H      -3.518155      3.317461      3.378186
  H      -3.395057     -0.919035      3.526481
  H      -5.039344     -1.820086      1.291942
  H      -4.613219     -2.905551      2.644172
  H      -3.736055     -4.296649      0.271612
  H      -4.137234     -2.698703     -0.314727
  H      -2.465053     -3.852469     -1.766138
  H      -1.296488     -3.835269     -0.445733
  H      -0.693159     -1.857619     -1.548818
  H      -2.342473     -1.505787     -2.086352
  H      -2.930116     -0.427131     -0.081019
  H      -1.198617     -0.095013     -0.074018
  H      -0.879001     -2.220652      1.317387
  H      -1.752794     -0.951963      2.144289
  H      -8.138897     -1.278773     11.540557
  H      -8.630243     -2.875280     12.159098
  H      -9.853813     -1.618841     11.865106
  H      -9.418611     -1.726664      9.400923
  H      -9.889262     -3.322249     10.021843
  H      -7.450611     -3.958207     10.162607
  H      -7.017723     -2.397715      9.406125
  H      -8.454527     -4.581002      6.183185
  H      -6.699802     -5.882150      5.174269
  H      -5.650299     -4.405791      5.177682
  H      -7.966462     -6.291161      2.963852
  H      -9.021262     -5.203533      3.857129
  H      -9.474269     -5.346821      1.314459
  H      -7.923071     -4.522874      1.088625
  H      -9.287051     -2.620171      1.184761
  H     -10.533063     -3.414521      2.156022
  H      -9.415467     -2.981958      4.210386
  H      -9.038476     -1.534760      3.283534
  H      -7.017531     -2.354704      4.369568
  H      -6.847385     -2.499734      2.616742
  H      -3.047861      4.379533      7.159729
  H      -1.792153      3.958744      5.971834
  H      -1.609819      3.463450      7.672111
  H      -3.609857      1.939141      7.447368
  H      -3.816988      2.440163      5.761045
  H      -1.350346      1.000987      6.887640
  H      -1.585629      1.492066      5.184814
  H      -3.647693     -2.605375      5.650462
  H      -0.897488     -3.378585      5.485804
  H      -2.350107     -3.841691      4.605614
  H      -3.362130     -3.325869      7.938038
  H      -3.363448     -5.021476      8.415551
  H      -0.828261     -3.308780      8.210350
  H      -1.709454     -3.524049      9.719775
  H      -0.994990     -5.748256      9.999930
  H       0.359043     -5.177811      9.013536
  H      -2.030994     -6.885487      8.207393
  H      -0.320029     -7.153610      7.860428
  H      -1.380741     -6.472512      5.795123
  H      -0.322579     -5.176293      6.327540
  N      -4.457021     -2.489570      4.930192
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.503986706509
  N      -2.677047     -3.614236      2.595346
  C      -1.678809     -4.616215      2.247807
  C      -1.884489     -5.957350      2.968956
  N      -3.296661     -6.146658      3.348553
  C      -4.134097     -6.398799      2.154525
  C      -5.584361     -6.065661      2.451611
  N      -5.747753     -4.676593      2.921161
  Mo     -4.103633     -4.090437      4.073992
  N      -3.644433     -5.131897      5.811000
  C      -3.863951     -6.566198      5.743555
  C      -3.467783     -7.198974      4.377500
  H      -4.931176     -6.772374      5.929118
  H      -3.324189     -7.077553      6.553417
  H      -4.249633     -7.895272      4.046225
  H      -2.534908     -7.773995      4.470214
  H      -6.165730     -6.239398      1.527216
  H      -5.958014     -6.800846      3.191999
  H      -3.767885     -5.738384      1.361606
  H      -4.038217     -7.444945      1.812663
  H      -0.656379     -4.259200      2.486272
  H      -1.695994     -4.792523      1.162388
  H      -1.292993     -5.969312      3.890905
  H      -1.532037     -6.793696      2.338701
  C      -1.111698      2.822037      2.160946
  C      -2.483808      2.940479      1.494471
  C      -3.636256      2.713112      2.461628
  O      -3.624298      1.363271      2.992577
  C      -4.213409      0.414001      2.218280
  O      -4.786033      0.639335      1.157620
  N      -4.182319     -0.802516      2.868858
  C      -4.302254     -1.990859      2.064283
  C      -2.997120     -2.634037      1.512067
  C      -3.327207     -3.275240      0.123323
  C      -2.158679     -3.288312     -0.868349
  C      -1.730868     -1.851197     -1.222848
  C      -1.922335     -0.899892     -0.021890
  C      -1.817879     -1.653287      1.309024
  C      -8.945547     -2.047180     11.498432
  C      -9.133503     -2.559122     10.068505
  C      -7.847479     -3.153640      9.525294
  O      -8.120121     -3.738983      8.227221
  C      -7.092125     -3.699528      7.320961
  O      -5.985675     -3.239943      7.541804
  N      -7.535864     -4.223926      6.133534
  C      -6.698785     -4.788771      5.094848
  C      -7.035814     -4.416638      3.635599
  C      -8.232014     -5.225446      3.100563
  C      -8.756837     -4.629245      1.793488
  C      -9.423773     -3.261896      2.058675
  C      -8.862367     -2.607849      3.334786
  C      -7.368323     -2.896256      3.512975
  C      -2.367041      3.623489      6.781490
  C      -3.074280      2.295159      6.510248
  C      -2.092827      1.218060      6.089716
  O      -2.831360     -0.002725      5.883301
  C      -2.068177     -1.078050      5.484115
  O      -1.112821     -0.952270      4.700918
  N      -2.542079     -2.217154      6.026065
  C      -1.955344     -3.463503      5.633344
  C      -2.404483     -4.666507      6.511853
  C      -2.740353     -4.260996      7.962686
  C      -1.468460     -4.050502      8.786968
  C      -0.729699     -5.386182      9.022053
  C      -1.085213     -6.404455      7.925862
  C      -1.239831     -5.713385      6.566811
  H      -0.978280      3.603591      2.924273
  H      -0.305788      2.927079      1.421367
  H      -0.997079      1.846337      2.654235
  H      -2.576197      2.217824      0.670115
  H      -2.610794      3.945658      1.059886
  H      -4.607332      2.890579      1.979979
  H      -3.539871      3.347116      3.354112
  H      -3.409762     -0.877499      3.530476
  H      -5.038165     -1.795169      1.277051
  H      -4.632101     -2.880096      2.626671
  H      -3.749012     -4.281074      0.256374
  H      -4.136072     -2.678317     -0.325261
  H      -2.461938     -3.834359     -1.774825
  H      -1.301585     -3.834712     -0.449477
  H      -0.675236     -1.855045     -1.534848
  H      -2.317152     -1.485159     -2.079411
  H      -2.906861     -0.411778     -0.072295
  H      -1.173186     -0.095267     -0.051820
  H      -0.880889     -2.233657      1.328378
  H      -1.748590     -0.964373      2.161219
  H      -8.167494     -1.271279     11.541981
  H      -8.652782     -2.863680     12.174617
  H      -9.879993     -1.611782     11.877179
  H      -9.453657     -1.737179      9.409745
  H      -9.921688     -3.327806     10.042790
  H      -7.478620     -3.959980     10.180571
  H      -7.052559     -2.403187      9.414913
  H      -8.477910     -4.604146      6.196657
  H      -6.699813     -5.888043      5.194236
  H      -5.666111     -4.406727      5.218174
  H      -7.972495     -6.285263      2.975938
  H      -9.028340     -5.194819      3.862577
  H      -9.464717     -5.321882      1.315402
  H      -7.906281     -4.510594      1.103622
  H      -9.254488     -2.596413      1.198608
  H     -10.513493     -3.383285      2.157142
  H      -9.407559     -2.965913      4.222507
  H      -9.014113     -1.518913      3.303490
  H      -6.996167     -2.358672      4.394161
  H      -6.826887     -2.503955      2.642478
  H      -3.092218      4.398031      7.066111
  H      -1.830396      3.973579      5.886767
  H      -1.636513      3.522588      7.597610
  H      -3.608146      1.952945      7.410607
  H      -3.826670      2.410433      5.714951
  H      -1.332174      1.043883      6.871223
  H      -1.573857      1.495077      5.158436
  H      -3.621164     -2.622450      5.659187
  H      -0.863435     -3.381811      5.516444
  H      -2.308761     -3.830661      4.620339
  H      -3.358020     -3.356769      7.947306
  H      -3.357927     -5.058245      8.407105
  H      -0.823038     -3.338880      8.246968
  H      -1.717780     -3.572173      9.745052
  H      -1.003641     -5.800341     10.004365
  H       0.358133     -5.217415      9.037563
  H      -2.022608     -6.917812      8.190369
  H      -0.309831     -7.182454      7.855830
  H      -1.351136     -6.475427      5.784823
  H      -0.299209     -5.186237      6.342645
  N      -4.459606     -2.539477      4.894589
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.528027727785
  N      -2.700319     -3.625788      2.580917
  C      -1.699428     -4.623282      2.223731
  C      -1.887553     -5.967643      2.942235
  N      -3.294476     -6.166809      3.330640
  C      -4.147984     -6.415536      2.148017
  C      -5.593044     -6.081630      2.471539
  N      -5.746979     -4.694688      2.949947
  Mo     -4.099501     -4.093203      4.072394
  N      -3.612174     -5.141619      5.794588
  C      -3.841582     -6.574806      5.730294
  C      -3.456014     -7.213976      4.365079
  H      -4.908334     -6.776688      5.924728
  H      -3.299123     -7.086073      6.538511
  H      -4.237820     -7.914200      4.041467
  H      -2.520208     -7.785479      4.453673
  H      -6.191764     -6.248512      1.556960
  H      -5.958537     -6.819318      3.213525
  H      -3.793443     -5.754592      1.349642
  H      -4.057595     -7.461250      1.802272
  H      -0.676468     -4.259737      2.448309
  H      -1.730234     -4.798493      1.138526
  H      -1.290888     -5.981608      3.861461
  H      -1.531887     -6.799833      2.307301
  C      -1.124124      2.840156      2.175448
  C      -2.487679      2.956643      1.492260
  C      -3.653021      2.733153      2.444995
  O      -3.644856      1.386836      2.982977
  C      -4.226739      0.434325      2.204365
  O      -4.791488      0.656954      1.139752
  N      -4.186910     -0.782909      2.852721
  C      -4.306494     -1.970052      2.048578
  C      -3.004249     -2.628093      1.504161
  C      -3.328512     -3.260569      0.111378
  C      -2.153585     -3.273187     -0.872739
  C      -1.710832     -1.836222     -1.210857
  C      -1.901967     -0.892665     -0.003524
  C      -1.814402     -1.657934      1.321504
  C      -8.974045     -2.036258     11.503711
  C      -9.164594     -2.562650     10.079906
  C      -7.879064     -3.158357      9.537132
  O      -8.154174     -3.752745      8.244583
  C      -7.122173     -3.715408      7.337379
  O      -6.016159     -3.255707      7.560205
  N      -7.564757     -4.243300      6.152747
  C      -6.712432     -4.798048      5.120749
  C      -7.037482     -4.422004      3.660383
  C      -8.233851     -5.221495      3.113799
  C      -8.746602     -4.616879      1.806102
  C      -9.403546     -3.244586      2.072033
  C      -8.846081     -2.598214      3.353635
  C      -7.356319     -2.898548      3.538527
  C      -2.384841      3.648944      6.700317
  C      -3.068930      2.302119      6.466183
  C      -2.071477      1.231931      6.067169
  O      -2.793399     -0.002649      5.891451
  C      -2.022777     -1.081725      5.518985
  O      -1.049194     -0.964717      4.759524
  N      -2.516950     -2.215194      6.058158
  C      -1.921248     -3.461987      5.658092
  C      -2.381537     -4.677540      6.515527
  C      -2.737601     -4.290703      7.965866
  C      -1.476108     -4.086233      8.806850
  C      -0.735486     -5.422836      9.032704
  C      -1.075106     -6.429917      7.920569
  C      -1.217681     -5.724157      6.567966
  H      -0.998874      3.623136      2.939320
  H      -0.307728      2.943628      1.446765
  H      -1.013860      1.865620      2.672262
  H      -2.569711      2.231344      0.668702
  H      -2.608374      3.959440      1.049676
  H      -4.617512      2.909228      1.949651
  H      -3.569287      3.375321      3.333094
  H      -3.431676     -0.840734      3.535616
  H      -5.034637     -1.769356      1.255552
  H      -4.654588     -2.855128      2.604430
  H      -3.758070     -4.264714      0.235808
  H      -4.131394     -2.656613     -0.339139
  H      -2.452496     -3.810040     -1.786469
  H      -1.302733     -3.830058     -0.454416
  H      -0.653267     -1.846627     -1.517234
  H      -2.287080     -1.458266     -2.069432
  H      -2.881542     -0.394813     -0.059881
  H      -1.146031     -0.093707     -0.022919
  H      -0.882441     -2.246455      1.341717
  H      -1.746164     -0.978667      2.181552
  H      -8.198053     -1.257259     11.538095
  H      -8.675219     -2.844244     12.188129
  H      -9.907476     -1.599464     11.884275
  H      -9.489883     -1.747551      9.414583
  H      -9.952701     -3.332153     10.063441
  H      -7.504928     -3.957046     10.199372
  H      -7.087406     -2.405236      9.421527
  H      -8.502902     -4.633325      6.212214
  H      -6.700651     -5.898010      5.215177
  H      -5.683426     -4.411304      5.260967
  H      -7.979751     -6.282973      2.990276
  H      -9.036285     -5.189618      3.869915
  H      -9.456611     -5.301427      1.319032
  H      -7.891469     -4.502678      1.120671
  H      -9.224276     -2.577945      1.214439
  H     -10.495339     -3.357347      2.160848
  H      -9.401225     -2.954785      4.236092
  H      -8.991912     -1.508216      3.324798
  H      -6.977571     -2.366155      4.419922
  H      -6.808966     -2.511921      2.669451
  H      -3.120147      4.419845      6.969708
  H      -1.858341      3.987129      5.794414
  H      -1.647130      3.583822      7.514214
  H      -3.593505      1.974491      7.377682
  H      -3.828726      2.384912      5.673920
  H      -1.306292      1.089007      6.850646
  H      -1.558462      1.498178      5.129340
  H      -3.592141     -2.624891      5.667989
  H      -0.828826     -3.382837      5.550698
  H      -2.265055     -3.817815      4.633710
  H      -3.360076     -3.389555      7.952593
  H      -3.356058     -5.096636      8.393810
  H      -0.825500     -3.366646      8.283856
  H      -1.735577     -3.620424      9.768695
  H      -1.017315     -5.850410     10.007386
  H       0.352000     -5.251818      9.062880
  H      -2.013390     -6.949606      8.170524
  H      -0.297811     -7.206457      7.851596
  H      -1.318395     -6.475598      5.773662
  H      -0.275910     -5.192435      6.358995
  N      -4.459580     -2.575469      4.866885
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.548416335083
  N      -2.725470     -3.639846      2.562983
  C      -1.722037     -4.632418      2.196198
  C      -1.892733     -5.979483      2.912474
  N      -3.293576     -6.190010      3.309683
  C      -4.164693     -6.435108      2.140474
  C      -5.603635     -6.100107      2.492382
  N      -5.747241     -4.715585      2.979891
  Mo     -4.095524     -4.098364      4.067244
  N      -3.578904     -5.151281      5.773227
  C      -3.818010     -6.583274      5.714883
  C      -3.443240     -7.230305      4.350942
  H      -4.884209     -6.780538      5.918310
  H      -3.272868     -7.093794      6.521783
  H      -4.224197     -7.936243      4.037366
  H      -2.503904     -7.797045      4.435984
  H      -6.220988     -6.260246      1.589160
  H      -5.959354     -6.839520      3.237329
  H      -3.823653     -5.773415      1.336260
  H      -4.081709     -7.480303      1.790289
  H      -0.698877     -4.262156      2.406976
  H      -1.766031     -4.807420      1.111452
  H      -1.290990     -5.993941      3.828959
  H      -1.532262     -6.806748      2.272925
  C      -1.136879      2.856289      2.197745
  C      -2.490375      2.971287      1.495577
  C      -3.670246      2.750469      2.431124
  O      -3.667557      1.407090      2.975174
  C      -4.240509      0.452183      2.190462
  O      -4.795215      0.673837      1.120815
  N      -4.193392     -0.766513      2.834119
  C      -4.311569     -1.951402      2.028780
  C      -3.011131     -2.623530      1.494882
  C      -3.326693     -3.246085      0.096737
  C      -2.143998     -3.255576     -0.877966
  C      -1.687963     -1.818206     -1.197210
  C      -1.881369     -0.884302      0.017309
  C      -1.811615     -1.662744      1.335391
  C      -9.002412     -2.021696     11.506184
  C      -9.195393     -2.564849     10.089533
  C      -7.909758     -3.161694      9.548279
  O      -8.186564     -3.767300      8.262071
  C      -7.153105     -3.734258      7.353453
  O      -6.046737     -3.274356      7.575310
  N      -7.594689     -4.267420      6.172133
  C      -6.726466     -4.810848      5.147114
  C      -7.039996     -4.430726      3.685978
  C      -8.236719     -5.221808      3.128878
  C      -8.738678     -4.609883      1.820716
  C      -9.386924     -3.233499      2.087379
  C      -8.833408     -2.594399      3.374098
  C      -7.347490     -2.904940      3.565070
  C      -2.389872      3.674704      6.621324
  C      -3.055349      2.312987      6.426100
  C      -2.045931      1.247637      6.045003
  O      -2.754334      0.001770      5.900727
  C      -1.978130     -1.081130      5.553186
  O      -0.984202     -0.972612      4.822246
  N      -2.493998     -2.210298      6.088145
  C      -1.888939     -3.457717      5.680412
  C      -2.360409     -4.686039      6.515376
  C      -2.738973     -4.318058      7.964622
  C      -1.489390     -4.117486      8.823608
  C      -0.744621     -5.453384      9.041415
  C      -1.065274     -6.450059      7.913879
  C      -1.195745     -5.730655      6.567463
  H      -1.021616      3.639598      2.963177
  H      -0.309243      2.959463      1.481561
  H      -1.031691      1.882236      2.696780
  H      -2.560429      2.244437      0.671967
  H      -2.604091      3.972290      1.046742
  H      -4.626820      2.924934      1.920124
  H      -3.601343      3.399663      3.315445
  H      -3.459530     -0.811378      3.540383
  H      -5.028949     -1.743554      1.227845
  H      -4.680720     -2.831176      2.577928
  H      -3.762374     -4.249287      0.211144
  H      -4.123668     -2.635935     -0.356249
  H      -2.436562     -3.782114     -1.799876
  H      -1.299506     -3.821998     -0.459324
  H      -0.628312     -1.833543     -1.496669
  H      -2.253870     -1.427846     -2.057305
  H      -2.856299     -0.377740     -0.045175
  H      -1.119424     -0.090690      0.010483
  H      -0.884061     -2.258072      1.357078
  H      -1.747092     -0.993677      2.203810
  H      -8.229133     -1.239254     11.529848
  H      -8.697001     -2.819760     12.199691
  H      -9.935184     -1.583670     11.887403
  H      -9.526476     -1.758278      9.416341
  H      -9.982276     -3.336036     10.083800
  H      -7.529910     -3.951457     10.218292
  H      -7.121810     -2.405701      9.425971
  H      -8.528427     -4.667758      6.229098
  H      -6.701971     -5.911353      5.236249
  H      -5.701851     -4.418904      5.304348
  H      -7.987560     -6.284687      3.006643
  H      -9.044519     -5.188492      3.879561
  H      -9.450387     -5.287062      1.325634
  H      -7.879560     -4.499364      1.139332
  H      -9.198788     -2.565745      1.232288
  H     -10.480298     -3.338770      2.167705
  H      -9.397406     -2.949971      4.251492
  H      -8.974084     -1.503557      3.347687
  H      -6.963229     -2.376965      4.446604
  H      -6.795089     -2.522702      2.697388
  H      -3.132373      4.443194      6.878252
  H      -1.875316      3.999027      5.703214
  H      -1.643447      3.642197      7.429555
  H      -3.568964      2.001322      7.349560
  H      -3.823654      2.365381      5.639571
  H      -1.275270      1.132984      6.827636
  H      -1.540134      1.501885      5.099988
  H      -3.562292     -2.613409      5.675624
  H      -0.795907     -3.379363      5.586916
  H      -2.220514     -3.801564      4.645370
  H      -3.367600     -3.421003      7.952720
  H      -3.357335     -5.133084      8.375594
  H      -0.834908     -3.389062      8.318014
  H      -1.761103     -3.664714      9.788448
  H      -1.034396     -5.894397     10.007951
  H       0.341788     -5.277907      9.087021
  H      -2.003334     -6.977700      8.148247
  H      -0.284163     -7.223127      7.847066
  H      -1.284418     -6.471739      5.761462
  H      -0.253507     -5.193578      6.374526
  N      -4.460053     -2.595618      4.846318
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.566451901593
  N      -2.750114     -3.655349      2.543092
  C      -1.744957     -4.643434      2.167071
  C      -1.900303     -5.992085      2.881645
  N      -3.294834     -6.213823      3.287072
  C      -4.184391     -6.454788      2.132677
  C      -5.616286     -6.118013      2.513593
  N      -5.748332     -4.736069      3.010435
  Mo     -4.091404     -4.104556      4.059096
  N      -3.545988     -5.158817      5.747960
  C      -3.795198     -6.589535      5.698449
  C      -3.431566     -7.245706      4.336239
  H      -4.860888     -6.781252      5.910721
  H      -3.247691     -7.099002      6.504356
  H      -4.211420     -7.958301      4.034744
  H      -2.488647     -7.807314      4.418231
  H      -6.252564     -6.271415      1.622660
  H      -5.961441     -6.858446      3.262377
  H      -3.857665     -5.792152      1.322699
  H      -4.110748     -7.499396      1.777677
  H      -0.721693     -4.267410      2.364975
  H      -1.801061     -4.819000      1.082950
  H      -1.293934     -6.005671      3.795576
  H      -1.534294     -6.814323      2.237963
  C      -1.144115      2.870423      2.222977
  C      -2.487357      2.984169      1.502078
  C      -3.681543      2.764724      2.419787
  O      -3.685407      1.423490      2.968557
  C      -4.249316      0.467607      2.176449
  O      -4.793152      0.690628      1.101544
  N      -4.197577     -0.753233      2.813235
  C      -4.314988     -1.935011      2.005601
  C      -3.015577     -2.620611      1.485003
  C      -3.320360     -3.232870      0.080549
  C      -2.128931     -3.238006     -0.883267
  C      -1.660930     -1.800200     -1.182745
  C      -1.858386     -0.876710      0.039009
  C      -1.806987     -1.668399      1.349817
  C      -9.028599     -2.011653     11.511378
  C      -9.224134     -2.569728     10.101333
  C      -7.938396     -3.167756      9.561553
  O      -8.216450     -3.783152      8.280894
  C      -7.183086     -3.755370      7.371183
  O      -6.075400     -3.297030      7.591451
  N      -7.623710     -4.293277      6.192375
  C      -6.740085     -4.824236      5.173692
  C      -7.042946     -4.439476      3.712206
  C      -8.240752     -5.222626      3.146108
  C      -8.733525     -4.604197      1.837790
  C      -9.374092     -3.224417      2.105650
  C      -8.823830     -2.592584      3.397097
  C      -7.341181     -2.911942      3.592971
  C      -2.395333      3.698517      6.543458
  C      -3.044255      2.324280      6.387110
  C      -2.025059      1.263475      6.019411
  O      -2.721101      0.007735      5.906739
  C      -1.939058     -1.076950      5.581509
  O      -0.925558     -0.974436      4.880663
  N      -2.474427     -2.203931      6.112021
  C      -1.859063     -3.450856      5.699285
  C      -2.341713     -4.690951      6.511720
  C      -2.743377     -4.340777      7.959203
  C      -1.506373     -4.143052      8.836526
  C      -0.756619     -5.477430      9.047887
  C      -1.057250     -6.464708      7.906323
  C      -1.175628     -5.733239      6.565522
  H      -1.039505      3.653219      2.990554
  H      -0.305811      2.974535      1.519323
  H      -1.043752      1.896397      2.723117
  H      -2.545275      2.256826      0.677744
  H      -2.594444      3.984073      1.049004
  H      -4.629763      2.937482      1.892992
  H      -3.627991      3.419560      3.300994
  H      -3.487601     -0.791404      3.543407
  H      -5.018278     -1.717391      1.194819
  H      -4.708430     -2.807872      2.548087
  H      -3.760829     -4.235621      0.184315
  H      -4.111425     -2.617342     -0.375636
  H      -2.413901     -3.753822     -1.813627
  H      -1.290954     -3.813087     -0.463226
  H      -0.599090     -1.819540     -1.474347
  H      -2.216463     -1.397460     -2.043984
  H      -2.828828     -0.362137     -0.029618
  H      -1.090887     -0.088450      0.045651
  H      -0.883347     -2.269503      1.373795
  H      -1.747962     -1.008945      2.226153
  H      -8.257647     -1.226475     11.525118
  H      -8.717371     -2.800805     12.212691
  H      -9.960729     -1.572422     11.892964
  H      -9.560396     -1.771097      9.421062
  H     -10.009602     -3.342519     10.105480
  H      -7.553712     -3.949692     10.238137
  H      -7.153550     -2.409478      9.433151
  H      -8.553042     -4.703492      6.247310
  H      -6.704074     -5.925205      5.256865
  H      -5.720479     -4.427419      5.347560
  H      -7.996601     -6.286789      3.025035
  H      -9.052768     -5.187293      3.892321
  H      -9.446895     -5.274675      1.335931
  H      -7.871194     -4.496609      1.159751
  H      -9.178318     -2.555368      1.253148
  H     -10.468657     -3.323168      2.179069
  H      -9.395272     -2.947776      4.269876
  H      -8.959785     -1.501018      3.373425
  H      -6.952395     -2.388023      4.474787
  H      -6.784725     -2.532327      2.726760
  H      -3.143737      4.464317      6.791416
  H      -1.894982      4.009105      5.612682
  H      -1.638711      3.695661      7.342992
  H      -3.544626      2.028125      7.322978
  H      -3.822200      2.348069      5.608870
  H      -1.247426      1.174598      6.798249
  H      -1.528511      1.505505      5.066473
  H      -3.531223     -2.592880      5.679276
  H      -0.765460     -3.371145      5.624559
  H      -2.175464     -3.781918      4.655588
  H      -3.378234     -3.447984      7.947808
  H      -3.361554     -5.164188      8.353703
  H      -0.848798     -3.405888      8.347973
  H      -1.791374     -3.703015      9.803483
  H      -1.054325     -5.930996     10.006270
  H       0.328243     -5.296595      9.108871
  H      -1.994451     -7.000638      8.125029
  H      -0.271367     -7.233275      7.842641
  H      -1.252447     -6.464718      5.749076
  H      -0.233066     -5.191368      6.388366
  N      -4.461067     -2.605540      4.827935
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.582743517276
  N      -2.770401     -3.671677      2.523351
  C      -1.765132     -4.656947      2.138749
  C      -1.909175     -6.006264      2.851937
  N      -3.297976     -6.237388      3.264424
  C      -4.205993     -6.472650      2.125420
  C      -5.630069     -6.132856      2.534681
  N      -5.749051     -4.753691      3.041494
  Mo     -4.085502     -4.111208      4.049386
  N      -3.513984     -5.164777      5.720615
  C      -3.775014     -6.593944      5.681825
  C      -3.422762     -7.260027      4.321757
  H      -4.840531     -6.778188      5.902087
  H      -3.226342     -7.102953      6.487069
  H      -4.202043     -7.978880      4.033388
  H      -2.477000     -7.817470      4.401225
  H      -6.284483     -6.278880      1.656100
  H      -5.965149     -6.873989      3.287201
  H      -3.893022     -5.808731      1.310480
  H      -4.143714     -7.516475      1.765036
  H      -0.741406     -4.277519      2.325538
  H      -1.831736     -4.833286      1.055309
  H      -1.298867     -6.018642      3.763605
  H      -1.538042     -6.823901      2.204618
  C      -1.155590      2.894010      2.242032
  C      -2.490049      3.002314      1.505019
  C      -3.696158      2.779117      2.406193
  O      -3.702841      1.439358      2.958673
  C      -4.255063      0.481348      2.159194
  O      -4.788424      0.705085      1.078924
  N      -4.198771     -0.741190      2.789063
  C      -4.314047     -1.921029      1.979891
  C      -3.014447     -2.619342      1.475847
  C      -3.306924     -3.221285      0.064276
  C      -2.106202     -3.221523     -0.887660
  C      -1.627640     -1.783379     -1.167446
  C      -1.830626     -0.870488      0.061229
  C      -1.797627     -1.674737      1.364878
  C      -9.053358     -2.007000     11.520370
  C      -9.250974     -2.576973     10.115714
  C      -7.965002     -3.176026      9.577551
  O      -8.243365     -3.798894      8.301010
  C      -7.210571     -3.776768      7.391309
  O      -6.101012     -3.321479      7.610533
  N      -7.649781     -4.318153      6.213772
  C      -6.751891     -4.836029      5.200518
  C      -7.044938     -4.445585      3.739121
  C      -8.244944     -5.220675      3.165630
  C      -8.730115     -4.596187      1.857567
  C      -9.363399     -3.213405      2.127331
  C      -8.815028     -2.589120      3.423017
  C      -7.335119     -2.916655      3.622251
  C      -2.399942      3.716654      6.465987
  C      -3.034965      2.332543      6.346433
  C      -2.007715      1.274846      5.991846
  O      -2.692891      0.010889      5.908874
  C      -1.904120     -1.074025      5.606163
  O      -0.869560     -0.975824      4.940059
  N      -2.457359     -2.200594      6.130537
  C      -1.830295     -3.445193      5.716855
  C      -2.325355     -4.695199      6.506694
  C      -2.749920     -4.361516      7.951738
  C      -1.525870     -4.167714      8.847756
  C      -0.772249     -5.500924      9.053986
  C      -1.053270     -6.479041      7.899452
  C      -1.158560     -5.736427      6.563923
  H      -1.063622      3.675709      3.012316
  H      -0.308798      3.003281      1.549380
  H      -1.055572      1.919738      2.741657
  H      -2.534589      2.275338      0.679399
  H      -2.594948      4.001488      1.049774
  H      -4.636888      2.947129      1.864813
  H      -3.659114      3.438315      3.284993
  H      -3.515081     -0.776141      3.543225
  H      -4.999507     -1.692619      1.156865
  H      -4.734119     -2.785193      2.516161
  H      -3.750971     -4.223930      0.157209
  H      -4.092120     -2.601174     -0.395778
  H      -2.382855     -3.726645     -1.826344
  H      -1.274794     -3.804367     -0.465271
  H      -0.563567     -1.805926     -1.450527
  H      -2.173000     -1.368693     -2.029544
  H      -2.796842     -0.348730     -0.013457
  H      -1.058180     -0.087367      0.081738
  H      -0.877342     -2.280547      1.392119
  H      -1.745420     -1.023566      2.247970
  H      -8.284178     -1.219897     11.526058
  H      -8.737627     -2.789028     12.227725
  H      -9.985014     -1.566762     11.901935
  H      -9.591281     -1.784995      9.429627
  H     -10.035019     -3.351182     10.127855
  H      -7.576928     -3.951947     10.259150
  H      -7.182384     -2.416156      9.444600
  H      -8.575092     -4.737095      6.266586
  H      -6.706716     -5.937475      5.276745
  H      -5.737492     -4.435580      5.390490
  H      -8.006450     -6.286125      3.045317
  H      -9.059839     -5.182438      3.908578
  H      -9.445527     -5.260401      1.350330
  H      -7.865421     -4.491103      1.181986
  H      -9.161059     -2.542871      1.277493
  H     -10.458860     -3.306116      2.195657
  H      -9.392400     -2.944304      4.291863
  H      -8.946095     -1.496865      3.402503
  H      -6.942407     -2.396615      4.504457
  H      -6.775727     -2.538155      2.757324
  H      -3.153300      4.480320      6.705372
  H      -1.912357      4.012937      5.523787
  H      -1.634608      3.740099      7.256919
  H      -3.523481      2.052201      7.293413
  H      -3.820749      2.330319      5.575890
  H      -1.224183      1.208886      6.766732
  H      -1.519273      1.503312      5.031709
  H      -3.496713     -2.569568      5.678994
  H      -0.736233     -3.362567      5.666487
  H      -2.128526     -3.761670      4.665986
  H      -3.389567     -3.472049      7.940222
  H      -3.369247     -5.191664      8.330127
  H      -0.864806     -3.422627      8.376286
  H      -1.824699     -3.740008      9.816061
  H      -1.078562     -5.965985     10.004132
  H       0.310883     -5.315450      9.130361
  H      -1.989768     -7.022289      8.102342
  H      -0.262814     -7.243236      7.839545
  H      -1.224734     -6.458772      5.738071
  H      -0.215057     -5.191484      6.402398
  N      -4.459573     -2.611653      4.808896
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.597599187068
  N      -2.785551     -3.689081      2.502790
  C      -1.782211     -4.673631      2.109717
  C      -1.918594     -6.022960      2.822116
  N      -3.302315     -6.260915      3.241531
  C      -4.228884     -6.488901      2.118517
  C      -5.644505     -6.145034      2.555374
  N      -5.749277     -4.768832      3.072732
  Mo     -4.077060     -4.118473      4.038212
  N      -3.481772     -5.170249      5.691681
  C      -3.756520     -6.597573      5.664758
  C      -3.416388     -7.273973      4.306994
  H      -4.822136     -6.772341      5.892433
  H      -3.207673     -7.106922      6.469408
  H      -4.196079     -7.998081      4.032576
  H      -2.468726     -7.828724      4.383873
  H      -6.315923     -6.283103      1.688850
  H      -5.970258     -6.886940      3.311075
  H      -3.928858     -5.823457      1.299445
  H      -4.179614     -7.531739      1.752389
  H      -0.757316     -4.293457      2.286449
  H      -1.858572     -4.850763      1.027010
  H      -1.304182     -6.034415      3.731243
  H      -1.544029     -6.836817      2.171352
  C      -1.170999      2.925217      2.254757
  C      -2.498156      3.024458      1.504230
  C      -3.713696      2.793312      2.390565
  O      -3.719486      1.454603      2.946103
  C      -4.257482      0.493371      2.139399
  O      -4.779973      0.716858      1.053344
  N      -4.196696     -0.730301      2.762687
  C      -4.308744     -1.909571      1.952478
  C      -3.008319     -2.619999      1.466668
  C      -3.288101     -3.211037      0.047263
  C      -2.078101     -3.205835     -0.892497
  C      -1.590181     -1.767321     -1.152403
  C      -1.799388     -0.865606      0.083349
  C      -1.784292     -1.682349      1.379532
  C      -9.078371     -2.001751     11.530480
  C      -9.276627     -2.582627     10.130596
  C      -7.989577     -3.181768      9.595080
  O      -8.266662     -3.811685      8.321948
  C      -7.234293     -3.795397      7.413448
  O      -6.123034     -3.342700      7.631888
  N      -7.671215     -4.340601      6.236754
  C      -6.760672     -4.845803      5.228097
  C      -7.045356     -4.449134      3.767094
  C      -8.249169     -5.215541      3.188490
  C      -8.728441     -4.585337      1.881139
  C      -9.353618     -3.199308      2.153325
  C      -8.804716     -2.582698      3.452267
  C      -7.327199     -2.918972      3.652803
  C      -2.412017      3.728362      6.393970
  C      -3.032977      2.335703      6.305398
  C      -1.996376      1.282039      5.965752
  O      -2.669951      0.010098      5.907512
  C      -1.871962     -1.072717      5.628567
  O      -0.814391     -0.975889      5.003209
  N      -2.441132     -2.201179      6.143410
  C      -1.800807     -3.442463      5.732848
  C      -2.309480     -4.700441      6.500320
  C      -2.756314     -4.381990      7.942270
  C      -1.545522     -4.193361      8.857170
  C      -0.789197     -5.525825      9.059327
  C      -1.051246     -6.494889      7.892722
  C      -1.142686     -5.741859      6.562233
  H      -1.093155      3.705423      3.027997
  H      -0.317769      3.043064      1.571504
  H      -1.067514      1.950580      2.752806
  H      -2.528512      2.298436      0.677039
  H      -2.604874      4.023131      1.048313
  H      -4.647897      2.953851      1.835937
  H      -3.693815      3.455724      3.267537
  H      -3.541466     -0.764630      3.541150
  H      -4.973593     -1.669624      1.115885
  H      -4.756856     -2.763138      2.482920
  H      -3.734798     -4.213800      0.129219
  H      -4.067561     -2.586741     -0.416649
  H      -2.346380     -3.699947     -1.839387
  H      -1.253235     -3.796100     -0.467623
  H      -0.523947     -1.792374     -1.426842
  H      -2.125813     -1.340703     -2.014774
  H      -2.761652     -0.337282      0.003318
  H      -1.022558     -0.087385      0.118227
  H      -0.866935     -2.292132      1.410456
  H      -1.739790     -1.038583      2.268514
  H      -8.311304     -1.212561     11.529215
  H      -8.758701     -2.777254     12.243237
  H     -10.010304     -1.561301     11.910997
  H      -9.620614     -1.797143      9.438917
  H     -10.058513     -3.358879     10.149629
  H      -7.598772     -3.952257     10.281238
  H      -7.209144     -2.420275      9.458301
  H      -8.592805     -4.767378      6.287755
  H      -6.708859     -5.947723      5.296854
  H      -5.751260     -4.443046      5.432930
  H      -8.017633     -6.282449      3.068547
  H      -9.065337     -5.173007      3.929721
  H      -9.446977     -5.243393      1.370381
  H      -7.862443     -4.483256      1.206680
  H      -9.145571     -2.527575      1.305844
  H     -10.449782     -3.285539      2.218730
  H      -9.386460     -2.937412      4.318305
  H      -8.929878     -1.489685      3.434951
  H      -6.930233     -2.402679      4.535158
  H      -6.765843     -2.541281      2.788583
  H      -3.171559      4.488849      6.623577
  H      -1.933197      4.011932      5.443433
  H      -1.641910      3.775438      7.179203
  H      -3.513559      2.069397      7.260442
  H      -3.822510      2.309726      5.539310
  H      -1.210029      1.236927      6.738910
  H      -1.512621      1.497771      5.000668
  H      -3.457075     -2.546636      5.674908
  H      -0.706781     -3.355927      5.711575
  H      -2.078713     -3.742793      4.675440
  H      -3.399235     -3.494796      7.930176
  H      -3.378190     -5.217278      8.304859
  H      -0.880455     -3.441092      8.403059
  H      -1.858663     -3.777657      9.826134
  H      -1.104689     -6.001423     10.001187
  H       0.292082     -5.336563      9.151024
  H      -1.987249     -7.044423      8.079834
  H      -0.256609     -7.255050      7.836965
  H      -1.199385     -6.455503      5.727882
  H      -0.197670     -5.195366      6.416109
  N      -4.453940     -2.617417      4.787782
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.611122389820
  N      -2.796022     -3.707397      2.480180
  C      -1.796988     -4.693414      2.078261
  C      -1.928344     -6.042226      2.790723
  N      -3.307385     -6.284247      3.217849
  C      -4.252801     -6.503614      2.111504
  C      -5.659428     -6.154852      2.575223
  N      -5.749200     -4.781865      3.103549
  Mo     -4.066030     -4.126004      4.025387
  N      -3.448348     -5.175583      5.661327
  C      -3.738501     -6.600736      5.646911
  C      -3.411663     -7.287605      4.291410
  H      -4.804340     -6.764246      5.881813
  H      -3.190008     -7.111149      6.450814
  H      -4.192858     -8.015807      4.031754
  H      -2.462978     -7.841155      4.365126
  H      -6.346551     -6.284495      1.720203
  H      -5.976757     -6.897857      3.333286
  H      -3.964996     -5.836593      1.288937
  H      -4.217784     -7.545293      1.739555
  H      -0.770053     -4.315024      2.245006
  H      -1.883454     -4.871409      0.996407
  H      -1.309006     -6.053266      3.696628
  H      -1.552740     -6.853352      2.136528
  C      -1.182646      2.958897      2.257979
  C      -2.506222      3.048607      1.500602
  C      -3.726867      2.806693      2.376985
  O      -3.728951      1.467849      2.932935
  C      -4.253279      0.504344      2.118738
  O      -4.765598      0.728630      1.027516
  N      -4.188954     -0.720540      2.734777
  C      -4.299080     -1.899865      1.923584
  C      -2.998310     -2.622818      1.456060
  C      -3.266691     -3.203071      0.028985
  C      -2.048180     -3.193587     -0.899281
  C      -1.550983     -1.755261     -1.140542
  C      -1.765242     -0.864232      0.101971
  C      -1.767324     -1.692794      1.390849
  C      -9.101860     -1.990112     11.539993
  C      -9.299743     -2.582487     10.144986
  C      -8.010860     -3.180742      9.612927
  O      -8.285680     -3.818606      8.343295
  C      -7.253536     -3.808533      7.436643
  O      -6.140964     -3.357145      7.653982
  N      -7.687489     -4.359176      6.261257
  C      -6.766188     -4.853021      5.256531
  C      -7.044149     -4.450266      3.795979
  C      -8.253228     -5.207547      3.214912
  C      -8.728433     -4.572243      1.908633
  C      -9.344454     -3.182564      2.183382
  C      -8.792415     -2.573240      3.484282
  C      -7.317012     -2.918952      3.683949
  C      -2.448234      3.733745      6.337982
  C      -3.049108      2.331215      6.269727
  C      -1.997203      1.287504      5.946167
  O      -2.654096      0.005374      5.905219
  C      -1.842381     -1.071324      5.650469
  O      -0.761630     -0.971035      5.070224
  N      -2.424277     -2.204684      6.151221
  C      -1.769365     -3.442579      5.746783
  C      -2.292523     -4.706933      6.492132
  C      -2.760636     -4.402708      7.930449
  C      -1.563207     -4.220363      8.864013
  C      -0.804946     -5.552404      9.062562
  C      -1.048830     -6.512434      7.884611
  C      -1.126317     -5.749493      6.559087
  H      -1.116205      3.736685      3.034454
  H      -0.326791      3.087207      1.579982
  H      -1.072443      1.983584      2.753038
  H      -2.525425      2.324946      0.670956
  H      -2.618236      4.047477      1.046404
  H      -4.656733      2.959812      1.813189
  H      -3.721032      3.469667      3.253862
  H      -3.563437     -0.757358      3.536853
  H      -4.941645     -1.646983      1.073466
  H      -4.776591     -2.740650      2.448700
  H      -3.715874     -4.205735      0.101130
  H      -4.040474     -2.574715     -0.438583
  H      -2.309145     -3.676914     -1.853694
  H      -1.229971     -3.791412     -0.472103
  H      -0.482886     -1.783297     -1.407084
  H      -2.077539     -1.316918     -2.002599
  H      -2.723368     -0.329042      0.017587
  H      -0.983781     -0.091474      0.150448
  H      -0.853131     -2.306872      1.425342
  H      -1.729964     -1.055459      2.284793
  H      -8.337629     -1.198263     11.531674
  H      -8.778039     -2.758747     12.258245
  H     -10.034776     -1.550268     11.918618
  H      -9.647784     -1.804141      9.447357
  H     -10.078519     -3.361623     10.171015
  H      -7.617200     -3.945476     10.303803
  H      -7.233025     -2.417330      9.471913
  H      -8.605552     -4.793140      6.311243
  H      -6.709976     -5.955370      5.317943
  H      -5.761299     -4.449048      5.474586
  H      -8.029833     -6.276098      3.095181
  H      -9.069055     -5.159344      3.956030
  H      -9.451279     -5.224348      1.396423
  H      -7.862277     -4.474040      1.233772
  H      -9.131584     -2.510263      1.337623
  H     -10.441168     -3.261717      2.248022
  H      -9.376950     -2.926653      4.348860
  H      -8.910681     -1.479421      3.469800
  H      -6.915066     -2.406011      4.565884
  H      -6.754539     -2.542549      2.819644
  H      -3.218673      4.486255      6.557072
  H      -1.973446      4.010945      5.383826
  H      -1.678934      3.803227      7.122318
  H      -3.526432      2.072724      7.228491
  H      -3.836886      2.282623      5.503054
  H      -1.211878      1.262955      6.720871
  H      -1.514611      1.495340      4.979103
  H      -3.411942     -2.525146      5.668052
  H      -0.676259     -3.351448      5.758244
  H      -2.025517     -3.725742      4.682811
  H      -3.405611     -3.516884      7.917620
  H      -3.386087     -5.241885      8.277505
  H      -0.893857     -3.461389      8.427633
  H      -1.890909     -3.816545      9.833130
  H      -1.129714     -6.037858      9.996144
  H       0.274381     -5.360028      9.169223
  H      -1.984425     -7.067442      8.056293
  H      -0.250405     -7.268887      7.832961
  H      -1.174817     -6.454769      5.716927
  H      -0.179437     -5.202621      6.427770
  N      -4.443888     -2.623558      4.764348
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.623308461844
  N      -2.804337     -3.727259      2.454402
  C      -1.811593     -4.716504      2.043565
  C      -1.939344     -6.064230      2.757477
  N      -3.313823     -6.308218      3.193682
  C      -4.278623     -6.518649      2.104965
  C      -5.675836     -6.164735      2.595001
  N      -5.750322     -4.795142      3.134156
  Mo     -4.053974     -4.134634      4.010605
  N      -3.413386     -5.181140      5.629754
  C      -3.720043     -6.603813      5.628878
  C      -3.408224     -7.301530      4.275660
  H      -4.785964     -6.754717      5.871519
  H      -3.171652     -7.115467      6.431734
  H      -4.191769     -8.033033      4.032004
  H      -2.459073     -7.854886      4.345214
  H      -6.377468     -6.286070      1.750953
  H      -5.985226     -6.909164      3.354813
  H      -4.002971     -5.850256      1.279091
  H      -4.258402     -7.559135      1.727681
  H      -0.781915     -4.341599      2.199662
  H      -1.909090     -4.896028      0.962885
  H      -1.314211     -6.074574      3.659514
  H      -1.564701     -6.873853      2.100275
  C      -1.189497      2.987743      2.268039
  C      -2.508424      3.070102      1.502155
  C      -3.735195      2.817116      2.366673
  O      -3.735445      1.476939      2.920250
  C      -4.245270      0.512751      2.096613
  O      -4.744317      0.739230      0.999214
  N      -4.179852     -0.713612      2.704809
  C      -4.288370     -1.893106      1.892443
  C      -2.987005     -2.627744      1.443327
  C      -3.242238     -3.195252      0.007366
  C      -2.014263     -3.179369     -0.907966
  C      -1.509052     -1.740728     -1.128334
  C      -1.730308     -0.862360      0.121857
  C      -1.750197     -1.704581      1.401902
  C      -9.127537     -1.968855     11.546701
  C      -9.323112     -2.575127     10.157379
  C      -8.031100     -3.171167      9.630499
  O      -8.302057     -3.819359      8.365156
  C      -7.269415     -3.816021      7.461139
  O      -6.156417     -3.363563      7.677113
  N      -7.699329     -4.374913      6.288083
  C      -6.769211     -4.859082      5.286592
  C      -7.042506     -4.451097      3.826407
  C      -8.258328     -5.198852      3.245880
  C      -8.731354     -4.559180      1.940975
  C      -9.336757     -3.165237      2.218139
  C      -8.778722     -2.562484      3.519438
  C      -7.305283     -2.918584      3.715957
  C      -2.504778      3.734044      6.289480
  C      -3.079855      2.320064      6.236567
  C      -2.008697      1.291901      5.926238
  O      -2.644134     -0.002393      5.899748
  C      -1.815255     -1.069283      5.668575
  O      -0.713584     -0.961018      5.134107
  N      -2.405408     -2.210070      6.152383
  C      -1.735621     -3.445030      5.756142
  C      -2.273232     -4.714170      6.480746
  C      -2.760451     -4.422429      7.915208
  C      -1.575581     -4.246553      8.865872
  C      -0.815528     -5.578198      9.061141
  C      -1.043046     -6.530049      7.873319
  C      -1.108065     -5.758549      6.552246
  H      -1.134663      3.762293      3.048414
  H      -0.330310      3.126369      1.596438
  H      -1.074420      2.011325      2.759639
  H      -2.516151      2.350020      0.669195
  H      -2.624482      4.069945      1.051121
  H      -4.659844      2.964832      1.793035
  H      -3.743470      3.478054      3.245138
  H      -3.586584     -0.755688      3.530570
  H      -4.907552     -1.626674      1.029194
  H      -4.795741     -2.719300      2.412851
  H      -3.692404     -4.198294      0.068072
  H      -4.010474     -2.563130     -0.463869
  H      -2.266593     -3.650828     -1.870545
  H      -1.202764     -3.784616     -0.478404
  H      -0.438883     -1.770547     -1.385956
  H      -2.026105     -1.289981     -1.989710
  H      -2.684550     -0.320896      0.033326
  H      -0.944942     -0.094814      0.185991
  H      -0.838904     -2.322484      1.440254
  H      -1.721514     -1.074821      2.301555
  H      -8.367480     -1.173197     11.530527
  H      -8.798962     -2.729093     12.271615
  H     -10.062530     -1.530681     11.921909
  H      -9.675952     -1.805601      9.452498
  H     -10.097371     -3.358398     10.191175
  H      -7.634009     -3.928705     10.327222
  H      -7.256855     -2.405078      9.484254
  H      -8.613906     -4.815754      6.338053
  H      -6.710156     -5.961766      5.341349
  H      -5.768213     -4.454402      5.515682
  H      -8.044243     -6.269232      3.126394
  H      -9.072220     -5.143621      3.988479
  H      -9.459897     -5.205452      1.429549
  H      -7.866258     -4.466164      1.264037
  H      -9.119897     -2.493301      1.373194
  H     -10.433887     -3.236422      2.284166
  H      -9.364463     -2.913436      4.384074
  H      -8.889059     -1.467817      3.507098
  H      -6.897249     -2.408489      4.596671
  H      -6.742345     -2.544510      2.850674
  H      -3.289365      4.474117      6.500238
  H      -2.034529      4.009775      5.333003
  H      -1.737584      3.826230      7.073495
  H      -3.553211      2.064466      7.197965
  H      -3.864823      2.248536      5.468969
  H      -1.224680      1.288669      6.702207
  H      -1.528341      1.495940      4.957460
  H      -3.362949     -2.506360      5.657992
  H      -0.644506     -3.348748      5.802112
  H      -1.969872     -3.711067      4.685753
  H      -3.406615     -3.537307      7.901598
  H      -3.389802     -5.264386      8.248042
  H      -0.902333     -3.481390      8.446531
  H      -1.917135     -3.854013      9.834781
  H      -1.148500     -6.072414      9.987124
  H       0.261848     -5.383033      9.181154
  H      -1.978067     -7.089860      8.031296
  H      -0.241199     -7.283089      7.825396
  H      -1.150520     -6.456394      5.703406
  H      -0.159209     -5.212381      6.433472
  N      -4.431142     -2.630700      4.738116
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.634122428995
  N      -2.811541     -3.748740      2.425489
  C      -1.826618     -4.742512      2.006154
  C      -1.951584     -6.088361      2.723358
  N      -3.321632     -6.332731      3.169624
  C      -4.305804     -6.534118      2.098999
  C      -5.693366     -6.175106      2.614502
  N      -5.752561     -4.809245      3.164435
  Mo     -4.041385     -4.144354      3.993818
  N      -3.376847     -5.187132      5.597177
  C      -3.701247     -6.606843      5.610843
  C      -3.406139     -7.315784      4.260112
  H      -4.767064     -6.743761      5.861717
  H      -3.152740     -7.119869      6.412424
  H      -4.192742     -8.049744      4.033361
  H      -2.457053     -7.869890      4.324571
  H      -6.408213     -6.288124      1.780690
  H      -5.995433     -6.921452      3.375247
  H      -4.042216     -5.864319      1.270087
  H      -4.300393     -7.573332      1.716849
  H      -0.793793     -4.371991      2.150816
  H      -1.935958     -4.924566      0.926928
  H      -1.320371     -6.096758      3.621375
  H      -1.579007     -6.897840      2.064276
  C      -1.206037      3.022474      2.276477
  C      -2.521421      3.095230      1.503869
  C      -3.752472      2.825577      2.357220
  O      -3.746917      1.482710      2.904977
  C      -4.238955      0.518037      2.070389
  O      -4.723727      0.746910      0.966663
  N      -4.172452     -0.709719      2.670921
  C      -4.278026     -1.889950      1.857949
  C      -2.975130     -2.635232      1.427977
  C      -3.213667     -3.189011     -0.017681
  C      -1.973899     -3.165730     -0.916638
  C      -1.460799     -1.726790     -1.114367
  C      -1.692297     -0.861867      0.143218
  C      -1.732974     -1.718805      1.413120
  C      -9.161505     -1.935192     11.546461
  C      -9.351119     -2.559183     10.164166
  C      -8.053899     -3.151282      9.645729
  O      -8.318079     -3.813297      8.385921
  C      -7.283475     -3.817349      7.485972
  O      -6.171333     -3.360836      7.700784
  N      -7.707476     -4.388264      6.316612
  C      -6.770032     -4.864571      5.318076
  C      -7.040554     -4.452734      3.858108
  C      -8.263690     -5.191471      3.280526
  C      -8.736386     -4.548357      1.977190
  C      -9.331074     -3.150193      2.256624
  C      -8.765414     -2.553070      3.557156
  C      -7.293627     -2.919095      3.748813
  C      -2.556907      3.728639      6.259420
  C      -3.108294      2.304976      6.212906
  C      -2.018746      1.292752      5.914136
  O      -2.633538     -0.012589      5.895070
  C      -1.786613     -1.067930      5.686848
  O      -0.664260     -0.948069      5.203254
  N      -2.382746     -2.218097      6.148692
  C      -1.698879     -3.450131      5.760664
  C      -2.251010     -4.722668      6.465825
  C      -2.754962     -4.441401      7.896430
  C      -1.581483     -4.272116      8.862273
  C      -0.819944     -5.603492      9.054536
  C      -1.033555     -6.548331      7.858548
  C      -1.087779     -5.769979      6.541124
  H      -1.163911      3.792317      3.062138
  H      -0.345121      3.175364      1.610361
  H      -1.082569      2.044317      2.762384
  H      -2.516463      2.380619      0.666208
  H      -2.645033      4.096611      1.058301
  H      -4.672745      2.967082      1.775111
  H      -3.775490      3.481442      3.239244
  H      -3.614864     -0.757947      3.520674
  H      -4.872938     -1.610793      0.981744
  H      -4.814821     -2.700013      2.374551
  H      -3.663443     -4.192875      0.029628
  H      -3.975609     -2.553399     -0.493992
  H      -2.214891     -3.624990     -1.887916
  H      -1.170146     -3.778361     -0.482859
  H      -0.388030     -1.758153     -1.360454
  H      -1.966349     -1.263456     -1.975842
  H      -2.642327     -0.314151      0.048817
  H      -0.903482     -0.099706      0.225832
  H      -0.824886     -2.340876      1.456843
  H      -1.714694     -1.097677      2.319065
  H      -8.407504     -1.134124     11.521524
  H      -8.827739     -2.684443     12.280269
  H     -10.100234     -1.500027     11.915555
  H      -9.709338     -1.801088      9.449768
  H     -10.119052     -3.348165     10.206567
  H      -7.652844     -3.899211     10.350401
  H      -7.284670     -2.381365      9.493250
  H      -8.618489     -4.835932      6.367372
  H      -6.709028     -5.967461      5.367352
  H      -5.772321     -4.459081      5.556021
  H      -8.058913     -6.263619      3.161320
  H      -9.074538     -5.128920      4.025706
  H      -9.471203     -5.189394      1.468268
  H      -7.873347     -4.460979      1.296930
  H      -9.111304     -2.479161      1.411810
  H     -10.428440     -3.213540      2.325530
  H      -9.350848     -2.901245      4.422985
  H      -8.868031     -1.457649      3.546462
  H      -6.879138     -2.411213      4.627760
  H      -6.730930     -2.547623      2.882074
  H      -3.355030      4.456047      6.462933
  H      -2.087496      4.006656      5.303527
  H      -1.794792      3.838242      7.046075
  H      -3.581064      2.048188      7.174156
  H      -3.887764      2.216084      5.441595
  H      -1.238321      1.306491      6.693161
  H      -1.538094      1.496227      4.945613
  H      -3.312398     -2.491745      5.645165
  H      -0.610793     -3.348724      5.841697
  H      -1.911842     -3.698935      4.683658
  H      -3.401338     -3.556230      7.882014
  H      -3.388480     -5.285045      8.216631
  H      -0.904779     -3.501469      8.458783
  H      -1.935682     -3.889911      9.830717
  H      -1.159792     -6.105137      9.973904
  H       0.255626     -5.406011      9.185826
  H      -1.968018     -7.112018      8.005003
  H      -0.228937     -7.298564      7.813972
  H      -1.126994     -6.461698      5.686966
  H      -0.136601     -5.226030      6.431852
  N      -4.416410     -2.637990      4.709287
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.646282024402
  N      -2.819188     -3.770416      2.394958
  C      -1.842912     -4.769255      1.967146
  C      -1.964956     -6.112578      2.689026
  N      -3.330583     -6.356772      3.145889
  C      -4.333562     -6.548910      2.093234
  C      -5.711478     -6.185678      2.633350
  N      -5.755829     -4.824292      3.195012
  Mo     -4.029114     -4.155018      3.976124
  N      -3.338783     -5.194200      5.564058
  C      -3.681733     -6.610483      5.592530
  C      -3.404747     -7.330167      4.244221
  H      -4.747147     -6.732575      5.852034
  H      -3.132788     -7.125231      6.392419
  H      -4.194758     -8.065866      4.034651
  H      -2.456019     -7.885596      4.302382
  H      -6.438251     -6.289895      1.808914
  H      -6.006676     -6.935030      3.393686
  H      -4.081919     -5.877052      1.261974
  H      -4.342375     -7.586570      1.706144
  H      -0.806895     -4.403322      2.099663
  H      -1.964543     -4.954468      0.889666
  H      -1.327819     -6.117450      3.583136
  H      -1.594678     -6.922848      2.029182
  C      -1.228002      3.055166      2.295703
  C      -2.536358      3.118012      1.510628
  C      -3.774560      2.831836      2.348052
  O      -3.764716      1.486437      2.890146
  C      -4.235152      0.521304      2.043131
  O      -4.699202      0.752172      0.930514
  N      -4.169264     -0.707873      2.636417
  C      -4.269982     -1.888980      1.822670
  C      -2.964471     -2.642760      1.412399
  C      -3.183060     -3.179387     -0.044210
  C      -1.929668     -3.146411     -0.923734
  C      -1.409058     -1.706876     -1.094751
  C      -1.654173     -0.857964      0.171108
  C      -1.718232     -1.732097      1.428327
  C      -9.204693     -1.891185     11.538870
  C      -9.384583     -2.537190     10.165380
  C      -8.080082     -3.123395      9.658619
  O      -8.334580     -3.802985      8.406000
  C      -7.296625     -3.814930      7.511435
  O      -6.186716     -3.351237      7.725021
  N      -7.712787     -4.401716      6.347333
  C      -6.769167     -4.871227      5.351476
  C      -7.038551     -4.456134      3.891726
  C      -8.269196     -5.186295      3.318427
  C      -8.743191     -4.539631      2.017279
  C      -9.327684     -3.137774      2.299946
  C      -8.753474     -2.546361      3.599292
  C      -7.282974     -2.921357      3.784451
  C      -2.604984      3.719291      6.225357
  C      -3.133593      2.286666      6.186812
  C      -2.026821      1.290106      5.899185
  O      -2.621056     -0.025650      5.889534
  C      -1.755300     -1.068633      5.706960
  O      -0.614673     -0.935720      5.274541
  N      -2.355620     -2.229034      6.142695
  C      -1.659431     -3.457799      5.761276
  C      -2.225693     -4.733119      6.447895
  C      -2.744082     -4.460933      7.875000
  C      -1.580716     -4.297955      8.854067
  C      -0.817406     -5.628886      9.043219
  C      -1.019450     -6.567835      7.840592
  C      -1.064986     -5.784225      6.526020
  H      -1.201806      3.820654      3.086233
  H      -0.362799      3.221931      1.638657
  H      -1.098176      2.075581      2.776979
  H      -2.515135      2.408593      0.668832
  H      -2.665839      4.120655      1.069590
  H      -4.688227      2.967119      1.754184
  H      -3.815394      3.482475      3.233240
  H      -3.651734     -0.763270      3.510725
  H      -4.840309     -1.598240      0.933992
  H      -4.834810     -2.682480      2.335512
  H      -3.631622     -4.184355     -0.013826
  H      -3.937891     -2.539290     -0.525422
  H      -2.156945     -3.591460     -1.904828
  H      -1.134581     -3.767265     -0.485584
  H      -0.333261     -1.739135     -1.326851
  H      -1.901153     -1.229585     -1.956349
  H      -2.599849     -0.304113      0.069844
  H      -0.862851     -0.101205      0.276022
  H      -0.813327     -2.358202      1.478470
  H      -1.712961     -1.121663      2.341765
  H      -8.458830     -1.083014     11.503826
  H      -8.865124     -2.626345     12.284061
  H     -10.148823     -1.460513     11.899147
  H      -9.748906     -1.793571      9.439030
  H     -10.144226     -3.333494     10.217638
  H      -7.674266     -3.858865     10.373480
  H      -7.317537     -2.348375      9.498572
  H      -8.620057     -4.856403      6.399563
  H      -6.706447     -5.974196      5.396036
  H      -5.774378     -4.464397      5.596521
  H      -8.073220     -6.259949      3.198737
  H      -9.076296     -5.117252      4.066935
  H      -9.484442     -5.175784      1.511660
  H      -7.882973     -4.457367      1.332861
  H      -9.106092     -2.467270      1.455273
  H     -10.425126     -3.193904      2.372738
  H      -9.337233     -2.892562      4.466910
  H      -8.849153     -1.450306      3.590750
  H      -6.861995     -2.415779      4.661680
  H      -6.721403     -2.551543      2.916156
  H      -3.415809      4.434392      6.421807
  H      -2.137075      3.998432      5.269308
  H      -1.847556      3.846279      7.013845
  H      -3.604808      2.029430      7.148592
  H      -3.908433      2.180489      5.413085
  H      -1.249132      1.321501      6.680033
  H      -1.547183      1.491692      4.929818
  H      -3.263102     -2.482556      5.631114
  H      -0.575343     -3.351763      5.876748
  H      -1.852108     -3.688879      4.677745
  H      -3.390012     -3.575221      7.860085
  H      -3.381587     -5.305653      8.184040
  H      -0.901427     -3.522163      8.465076
  H      -1.946271     -3.925371      9.821999
  H      -1.162429     -6.136946      9.957025
  H       0.256527     -5.429096      9.183506
  H      -1.953224     -7.134888      7.977739
  H      -0.212453     -7.315629      7.798811
  H      -1.103606     -6.471232      5.667904
  H      -0.111257     -5.243691      6.423117
  N      -4.401331     -2.645268      4.679747
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.645911817442
  N      -2.817155     -3.752839      2.375361
  C      -1.834765     -4.775506      1.923559
  C      -1.951314     -6.143072      2.639426
  N      -3.323375     -6.405652      3.120587
  C      -4.353593     -6.611493      2.072665
  C      -5.739309     -6.239850      2.629040
  N      -5.784729     -4.845037      3.199220
  Mo     -4.034312     -4.133700      3.984441
  N      -3.313838     -5.207275      5.575375
  C      -3.634732     -6.656063      5.608968
  C      -3.363997     -7.376293      4.242747
  H      -4.693947     -6.799403      5.883126
  H      -3.063944     -7.160985      6.399822
  H      -4.143852     -8.127337      4.050086
  H      -2.405722     -7.916340      4.288246
  H      -6.472344     -6.350700      1.810992
  H      -6.027869     -6.986381      3.394819
  H      -4.115761     -5.942307      1.234879
  H      -4.365642     -7.651413      1.691710
  H      -0.795655     -4.415641      2.048646
  H      -1.966762     -4.949523      0.845307
  H      -1.302367     -6.150499      3.525108
  H      -1.583971     -6.945159      1.968024
  C      -1.185394      3.074052      2.287391
  C      -2.501749      3.155317      1.517841
  C      -3.734031      2.869088      2.364369
  O      -3.729516      1.518425      2.892211
  C      -4.211517      0.563610      2.040220
  O      -4.680365      0.805476      0.931910
  N      -4.151641     -0.668749      2.626193
  C      -4.265913     -1.848332      1.810694
  C      -2.962365     -2.613762      1.389680
  C      -3.194577     -3.144905     -0.067023
  C      -1.946371     -3.118652     -0.954275
  C      -1.416046     -1.682438     -1.124847
  C      -1.646835     -0.834866      0.144680
  C      -1.709507     -1.711733      1.399856
  C      -9.288485     -1.826888     11.508397
  C      -9.455583     -2.496189     10.144481
  C      -8.142098     -3.073357      9.650671
  O      -8.384187     -3.775028      8.407808
  C      -7.343219     -3.787835      7.516639
  O      -6.240010     -3.306660      7.726242
  N      -7.748888     -4.396805      6.360359
  C      -6.798309     -4.867677      5.371686
  C      -7.085469     -4.480976      3.902131
  C      -8.305666     -5.240888      3.342693
  C      -8.798515     -4.624670      2.034040
  C      -9.411949     -3.232161      2.299183
  C      -8.846431     -2.610652      3.587832
  C      -7.368004     -2.951608      3.772335
  C      -2.548127      3.739487      6.266031
  C      -3.088260      2.311290      6.221934
  C      -1.987552      1.306332      5.939860
  O      -2.590275     -0.005874      5.925835
  C      -1.728762     -1.053056      5.745388
  O      -0.585581     -0.923633      5.318161
  N      -2.333460     -2.212991      6.176090
  C      -1.634227     -3.446978      5.789206
  C      -2.191017     -4.739507      6.466905
  C      -2.703747     -4.488426      7.900459
  C      -1.536815     -4.325624      8.875302
  C      -0.759950     -5.651196      9.045306
  C      -0.959996     -6.578587      7.833525
  C      -1.020244     -5.781245      6.527879
  H      -1.144429      3.830049      3.086271
  H      -0.326541      3.242180      1.622411
  H      -1.057254      2.087702      2.755114
  H      -2.494383      2.455137      0.668146
  H      -2.628174      4.163653      1.089088
  H      -4.651811      3.017682      1.780117
  H      -3.761844      3.509595      3.257712
  H      -3.633398     -0.731763      3.499741
  H      -4.834318     -1.548540      0.923809
  H      -4.843972     -2.632333      2.320491
  H      -3.650260     -4.146742     -0.036306
  H      -3.947627     -2.497924     -0.541654
  H      -2.183055     -3.559319     -1.935116
  H      -1.153327     -3.746753     -0.522812
  H      -0.342010     -1.722159     -1.363830
  H      -1.909914     -1.199279     -1.982134
  H      -2.588976     -0.273873      0.050635
  H      -0.849491     -0.084011      0.247189
  H      -0.808868     -2.344528      1.442760
  H      -1.694309     -1.103615      2.314720
  H      -8.552930     -1.009839     11.463184
  H      -8.942026     -2.546082     12.265873
  H     -10.239241     -1.402899     11.859023
  H      -9.826981     -1.768520      9.405672
  H     -10.205163     -3.301257     10.206645
  H      -7.729237     -3.792663     10.377823
  H      -7.388950     -2.291216      9.481034
  H      -8.651767     -4.859754      6.415274
  H      -6.722708     -5.969056      5.433306
  H      -5.805865     -4.444278      5.621650
  H      -8.089390     -6.312284      3.238922
  H      -9.111004     -5.176239      4.093453
  H      -9.528590     -5.283439      1.541303
  H      -7.943205     -4.534150      1.344542
  H      -9.207871     -2.569074      1.444314
  H     -10.507652     -3.310917      2.376837
  H      -9.419431     -2.956703      4.462626
  H      -8.965335     -1.517102      3.564181
  H      -6.955484     -2.423486      4.640275
  H      -6.818892     -2.581207      2.896340
  H      -3.354359      4.460915      6.458214
  H      -2.071730      4.016161      5.313603
  H      -1.794939      3.859126      7.059698
  H      -3.567964      2.056618      7.180204
  H      -3.858227      2.213504      5.441839
  H      -1.213521      1.331135      6.724525
  H      -1.501221      1.504924      4.973304
  H      -3.240530     -2.459901      5.665124
  H      -0.550788     -3.336814      5.907189
  H      -1.819445     -3.668308      4.703148
  H      -3.358276     -3.608898      7.899188
  H      -3.331436     -5.342688      8.203317
  H      -0.867106     -3.538938      8.491695
  H      -1.900842     -3.967581      9.849273
  H      -1.095019     -6.172660      9.955245
  H       0.312814     -5.442773      9.181812
  H      -1.887622     -7.155924      7.969572
  H      -0.146310     -7.318266      7.779050
  H      -1.057859     -6.459569      5.662841
  H      -0.071890     -5.231327      6.425183
  N      -4.392022     -2.618916      4.708027
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.653394672871
  N      -2.829561     -3.783774      2.353065
  C      -1.852712     -4.808152      1.903778
  C      -1.966355     -6.165139      2.635705
  N      -3.337464     -6.425968      3.112276
  C      -4.372701     -6.618679      2.072781
  C      -5.751404     -6.252924      2.645774
  N      -5.787906     -4.864902      3.220509
  Mo     -4.029179     -4.155707      3.967185
  N      -3.294032     -5.218539      5.548582
  C      -3.645251     -6.656639      5.596238
  C      -3.382913     -7.388415      4.237667
  H      -4.708522     -6.774710      5.865891
  H      -3.087495     -7.166892      6.392602
  H      -4.167909     -8.136382      4.053113
  H      -2.427957     -7.934063      4.285524
  H      -6.491931     -6.359765      1.834202
  H      -6.031296     -7.001881      3.412107
  H      -4.141923     -5.939891      1.240562
  H      -4.390926     -7.654268      1.680107
  H      -0.812594     -4.448178      2.018211
  H      -1.993473     -4.994092      0.828650
  H      -1.322039     -6.157855      3.524907
  H      -1.591638     -6.973226      1.975517
  C      -1.244456      3.079688      2.355538
  C      -2.545293      3.161179      1.560214
  C      -3.793808      2.855281      2.375478
  O      -3.788857      1.500805      2.893036
  C      -4.237291      0.546228      2.022484
  O      -4.671636      0.788922      0.900051
  N      -4.176886     -0.687612      2.601695
  C      -4.267484     -1.868484      1.784444
  C      -2.951509     -2.626679      1.389799
  C      -3.140333     -3.128313     -0.084425
  C      -1.869722     -3.067358     -0.937881
  C      -1.347264     -1.623147     -1.058901
  C      -1.611517     -0.810918      0.227017
  C      -1.702805     -1.721901      1.455664
  C      -9.300082     -1.791814     11.501447
  C      -9.464378     -2.479261     10.146177
  C      -8.148198     -3.055959      9.659092
  O      -8.386751     -3.768415      8.421576
  C      -7.342295     -3.793861      7.535625
  O      -6.237584     -3.315772      7.745914
  N      -7.745231     -4.411231      6.382927
  C      -6.793974     -4.878091      5.393008
  C      -7.077738     -4.481366      3.926183
  C      -8.313782     -5.216507      3.368446
  C      -8.802115     -4.584504      2.065491
  C      -9.386646     -3.181135      2.339811
  C      -8.802484     -2.576707      3.628290
  C      -7.329942     -2.947167      3.803078
  C      -2.586226      3.725708      6.125301
  C      -3.108528      2.290146      6.135940
  C      -1.999860      1.291113      5.864865
  O      -2.585424     -0.029086      5.901307
  C      -1.710663     -1.068353      5.748917
  O      -0.553774     -0.930330      5.365086
  N      -2.318594     -2.235612      6.159199
  C      -1.610778     -3.466007      5.776799
  C      -2.177475     -4.756963      6.445044
  C      -2.695635     -4.506974      7.876436
  C      -1.532438     -4.345079      8.855839
  C      -0.751561     -5.668643      9.024246
  C      -0.950069     -6.598050      7.813614
  C      -1.011326     -5.804526      6.505663
  H      -1.227096      3.822434      3.167639
  H      -0.374200      3.267595      1.711015
  H      -1.115909      2.086577      2.808724
  H      -2.514451      2.472730      0.701493
  H      -2.670447      4.174310      1.142439
  H      -4.698411      2.999234      1.769856
  H      -3.849947      3.487145      3.273762
  H      -3.702914     -0.753432      3.499883
  H      -4.813387     -1.566710      0.884266
  H      -4.861091     -2.644861      2.287259
  H      -3.581998     -4.136802     -0.085907
  H      -3.889494     -2.481459     -0.565136
  H      -2.076858     -3.484492     -1.935549
  H      -1.082629     -3.699761     -0.501690
  H      -0.268107     -1.648886     -1.275688
  H      -1.826362     -1.120753     -1.913518
  H      -2.552788     -0.250008      0.124543
  H      -0.819457     -0.061011      0.370382
  H      -0.801184     -2.352738      1.505997
  H      -1.714708     -1.137437      2.385937
  H      -8.568580     -0.971830     11.445415
  H      -8.949809     -2.499758     12.267690
  H     -10.252947     -1.368274     11.846830
  H      -9.839882     -1.763124      9.398252
  H     -10.209607     -3.287453     10.219035
  H      -7.733809     -3.767963     10.392470
  H      -7.397411     -2.272834      9.483541
  H      -8.647341     -4.875429      6.438861
  H      -6.721189     -5.980020      5.447217
  H      -5.803161     -4.457856      5.646266
  H      -8.117757     -6.291121      3.258220
  H      -9.114062     -5.140845      4.123519
  H      -9.547964     -5.226781      1.574599
  H      -7.949581     -4.507813      1.370919
  H      -9.173579     -2.518401      1.486879
  H     -10.483271     -3.238555      2.422815
  H      -9.377118     -2.915816      4.504665
  H      -8.899850     -1.480912      3.610269
  H      -6.902127     -2.429738      4.670187
  H      -6.778005     -2.584375      2.925463
  H      -3.398383      4.442025      6.311515
  H      -2.132277      3.978673      5.155581
  H      -1.819496      3.879223      6.899941
  H      -3.566798      2.059949      7.110686
  H      -3.890643      2.158913      5.372831
  H      -1.212372      1.348364      6.634053
  H      -1.533637      1.465086      4.883712
  H      -3.211239     -2.469136      5.642693
  H      -0.530739     -3.352634      5.917487
  H      -1.784087     -3.674524      4.687712
  H      -3.349628     -3.626833      7.873546
  H      -3.325250     -5.360699      8.176725
  H      -0.863520     -3.554771      8.478329
  H      -1.901497     -3.992073      9.829758
  H      -1.083407     -6.190799      9.934944
  H       0.320695     -5.456628      9.159051
  H      -1.876326     -7.177180      7.951227
  H      -0.134947     -7.336276      7.760720
  H      -1.057273     -6.484583      5.642278
  H      -0.060167     -5.260711      6.397029
  N      -4.384505     -2.637887      4.674991
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.657068372948
  N      -2.833861     -3.792628      2.344915
  C      -1.858483     -4.816621      1.897573
  C      -1.970378     -6.168297      2.636635
  N      -3.341465     -6.429075      3.108214
  C      -4.377464     -6.613614      2.071193
  C      -5.753349     -6.252104      2.651284
  N      -5.786467     -4.868953      3.231126
  Mo     -4.025049     -4.161256      3.960463
  N      -3.283340     -5.220693      5.535862
  C      -3.650491     -6.652750      5.588692
  C      -3.390970     -7.388842      4.233669
  H      -4.715966     -6.757850      5.854499
  H      -3.100580     -7.166605      6.388055
  H      -4.178466     -8.134804      4.051256
  H      -2.437851     -7.937510      4.283262
  H      -6.496583     -6.355094      1.841821
  H      -6.030039     -7.003904      3.415827
  H      -4.149202     -5.928551      1.243344
  H      -4.398112     -7.646290      1.670880
  H      -0.818366     -4.455692      2.008008
  H      -2.002227     -5.008093      0.823778
  H      -1.329988     -6.153493      3.528619
  H      -1.590281     -6.978741      1.982365
  C      -1.260862      3.062477      2.250614
  C      -2.584247      3.150620      1.494365
  C      -3.811136      2.853532      2.345173
  O      -3.797788      1.501762      2.869852
  C      -4.247338      0.541924      2.005743
  O      -4.679750      0.778431      0.881114
  N      -4.181036     -0.689554      2.587940
  C      -4.265671     -1.872464      1.772980
  C      -2.945812     -2.629661      1.390284
  C      -3.117132     -3.121246     -0.089763
  C      -1.836549     -3.051834     -0.927557
  C      -1.313676     -1.606376     -1.031139
  C      -1.591863     -0.804497      0.258330
  C      -1.698284     -1.725416      1.478207
  C      -9.310867     -1.773493     11.495308
  C      -9.472563     -2.470541     10.144624
  C      -8.154245     -3.045607      9.661403
  O      -8.389811     -3.763816      8.426587
  C      -7.343106     -3.795061      7.543947
  O      -6.238039     -3.317808      7.755144
  N      -7.743552     -4.416988      6.392924
  C      -6.790753     -4.880624      5.403010
  C      -7.071802     -4.478469      3.937570
  C      -8.313367     -5.203444      3.378879
  C      -8.799325     -4.563758      2.078743
  C      -9.372759     -3.156696      2.358020
  C      -8.782137     -2.560597      3.647422
  C      -7.312094     -2.942541      3.818512
  C      -2.617416      3.712032      6.183499
  C      -3.129827      2.272861      6.172970
  C      -2.013686      1.285206      5.890891
  O      -2.588979     -0.039967      5.918601
  C      -1.705419     -1.071684      5.769689
  O      -0.540557     -0.923018      5.416007
  N      -2.313613     -2.246149      6.160218
  C      -1.599238     -3.472048      5.775889
  C      -2.169894     -4.764431      6.435600
  C      -2.690462     -4.519266      7.866769
  C      -1.528897     -4.359861      8.848470
  C      -0.745040     -5.682351      9.011926
  C      -0.943065     -6.609684      7.799562
  C      -1.005801     -5.814737      6.492551
  H      -1.215187      3.805035      3.061714
  H      -0.409475      3.246098      1.580205
  H      -1.123796      2.068535      2.699432
  H      -2.582434      2.461190      0.635883
  H      -2.715491      4.164006      1.079076
  H      -4.730641      2.997536      1.762425
  H      -3.841102      3.490200      3.241254
  H      -3.721194     -0.753414      3.493626
  H      -4.800976     -1.569505      0.866861
  H      -4.867679     -2.643585      2.273928
  H      -3.555838     -4.130920     -0.102715
  H      -3.862079     -2.473015     -0.575016
  H      -2.031374     -3.461010     -1.930966
  H      -1.054231     -3.687156     -0.486942
  H      -0.232306     -1.629922     -1.236786
  H      -1.783922     -1.097166     -1.886625
  H      -2.531327     -0.241857      0.149357
  H      -0.800942     -0.056510      0.417447
  H      -0.797216     -2.356459      1.535211
  H      -1.722397     -1.147813      2.412548
  H      -8.582351     -0.951275     11.433812
  H      -8.958068     -2.475089     12.266183
  H     -10.265335     -1.351216     11.837741
  H      -9.850702     -1.760873      9.391897
  H     -10.214730     -3.281023     10.222863
  H      -7.738549     -3.753340     10.398129
  H      -7.405465     -2.261176      9.483105
  H      -8.644976     -4.882430      6.448630
  H      -6.718414     -5.982761      5.453108
  H      -5.801293     -4.461242      5.659128
  H      -8.124841     -6.278999      3.264857
  H      -9.112071     -5.124776      4.135277
  H      -9.550964     -5.198978      1.587531
  H      -7.947696     -4.491538      1.382597
  H      -9.155776     -2.493106      1.506765
  H     -10.469650     -3.205979      2.442489
  H      -9.357708     -2.898215      4.523715
  H      -8.871230     -1.464049      3.632925
  H      -6.878587     -2.430176      4.685839
  H      -6.758851     -2.581801      2.940792
  H      -3.435044      4.419754      6.378353
  H      -2.163481      3.981829      5.218467
  H      -1.853300      3.859907      6.961792
  H      -3.588305      2.026335      7.143581
  H      -3.909317      2.147068      5.406310
  H      -1.224949      1.342207      6.658674
  H      -1.551498      1.470079      4.909875
  H      -3.198226     -2.471646      5.637700
  H      -0.521278     -3.356202      5.928707
  H      -1.765819     -3.671248      4.684582
  H      -3.344721     -3.639213      7.865705
  H      -3.320381     -5.373944      8.163632
  H      -0.861091     -3.566230      8.476024
  H      -1.900281     -4.012456      9.823508
  H      -1.074205     -6.207502      9.921846
  H       0.326907     -5.468211      9.145635
  H      -1.868347     -7.190411      7.936890
  H      -0.127011     -7.346759      7.745156
  H      -1.056330     -6.493482      5.628347
  H      -0.053463     -5.273488      6.381710
  N      -4.380144     -2.642832      4.662102
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.663337010923
  N      -2.848914     -3.809141      2.319739
  C      -1.882691     -4.833276      1.866263
  C      -1.988008     -6.174693      2.618302
  N      -3.356086     -6.435697      3.088669
  C      -4.397327     -6.605114      2.059868
  C      -5.765787     -6.246255      2.653337
  N      -5.787930     -4.876268      3.250116
  Mo     -4.018798     -4.173836      3.940775
  N      -3.259937     -5.227962      5.501762
  C      -3.652284     -6.649258      5.563890
  C      -3.404436     -7.391570      4.213300
  H      -4.719379     -6.734025      5.828747
  H      -3.110444     -7.169164      6.365147
  H      -4.195844     -8.135303      4.038500
  H      -2.453176     -7.943788      4.259805
  H      -6.513842     -6.333669      1.846563
  H      -6.042461     -7.006235      3.409481
  H      -4.173837     -5.911590      1.237742
  H      -4.426318     -7.633344      1.648260
  H      -0.840982     -4.473014      1.961490
  H      -2.040682     -5.032965      0.795455
  H      -1.350469     -6.145786      3.511831
  H      -1.601370     -6.989355      1.972907
  C      -1.317441      3.062529      2.250911
  C      -2.645020      3.167801      1.504517
  C      -3.868833      2.853657      2.353949
  O      -3.845513      1.498180      2.868599
  C      -4.268540      0.538423      1.991206
  O      -4.687453      0.777349      0.861703
  N      -4.201050     -0.693989      2.568136
  C      -4.269020     -1.876840      1.751112
  C      -2.940354     -2.629387      1.389696
  C      -3.074356     -3.094443     -0.102813
  C      -1.765035     -3.036155     -0.895033
  C      -1.218401     -1.597394     -0.965023
  C      -1.536291     -0.801663      0.319295
  C      -1.694365     -1.729299      1.528292
  C      -9.318352     -1.691421     11.466969
  C      -9.477684     -2.422040     10.133846
  C      -8.154056     -2.989350      9.656091
  O      -8.386063     -3.732657      8.435468
  C      -7.338111     -3.780067      7.555743
  O      -6.234055     -3.296343      7.758869
  N      -7.735348     -4.424872      6.416507
  C      -6.781890     -4.887157      5.426847
  C      -7.065406     -4.484968      3.962589
  C      -8.306028     -5.214560      3.408752
  C      -8.800566     -4.576036      2.111347
  C      -9.377865     -3.171183      2.393964
  C      -8.783643     -2.574510      3.681441
  C      -7.311021     -2.950521      3.844194
  C      -2.643236      3.690889      6.168440
  C      -3.142278      2.246895      6.162730
  C      -2.018686      1.269928      5.873284
  O      -2.579122     -0.061796      5.916135
  C      -1.682271     -1.083947      5.789479
  O      -0.507485     -0.924274      5.477155
  N      -2.293105     -2.268235      6.148152
  C      -1.571700     -3.488514      5.760515
  C      -2.152756     -4.780919      6.407187
  C      -2.679350     -4.539709      7.836584
  C      -1.522043     -4.381953      8.823536
  C      -0.732781     -5.701861      8.982496
  C      -0.932936     -6.630784      7.771734
  C      -0.996051     -5.840098      6.462303
  H      -1.267962      3.782824      3.081608
  H      -0.470759      3.266447      1.580439
  H      -1.175228      2.056559      2.670695
  H      -2.647690      2.497429      0.631275
  H      -2.777665      4.190152      1.112159
  H      -4.789108      2.995788      1.771755
  H      -3.903811      3.482101      3.255533
  H      -3.783366     -0.761849      3.493948
  H      -4.784789     -1.569702      0.835174
  H      -4.885491     -2.641284      2.244810
  H      -3.529773     -4.095849     -0.144654
  H      -3.790584     -2.425210     -0.602199
  H      -1.930713     -3.431798     -1.909018
  H      -1.008474     -3.688055     -0.433548
  H      -0.130300     -1.634484     -1.128755
  H      -1.647569     -1.074575     -1.833774
  H      -2.466334     -0.230583      0.179535
  H      -0.746354     -0.060763      0.513193
  H      -0.798337     -2.363828      1.617500
  H      -1.753428     -1.155790      2.463513
  H      -8.602334     -0.860415     11.381832
  H      -8.950841     -2.369729     12.251646
  H     -10.276972     -1.275308     11.805249
  H      -9.870233     -1.735673      9.367046
  H     -10.207615     -3.240997     10.235326
  H      -7.726437     -3.678082     10.403859
  H      -7.415945     -2.199041      9.459980
  H      -8.634587     -4.893495      6.478317
  H      -6.708263     -5.989104      5.475853
  H      -5.794329     -4.466063      5.683366
  H      -8.112849     -6.289258      3.292582
  H      -9.101790     -5.140232      4.168649
  H      -9.552343     -5.214020      1.623978
  H      -7.952888     -4.500603      1.410696
  H      -9.166437     -2.506121      1.542483
  H     -10.474196     -3.224342      2.482994
  H      -9.353052     -2.916163      4.560157
  H      -8.877322     -1.478311      3.669098
  H      -6.874338     -2.435651      4.708341
  H      -6.764135     -2.587913      2.963423
  H      -3.466508      4.390750      6.367817
  H      -2.197806      3.963918      5.200477
  H      -1.875917      3.846778      6.941974
  H      -3.590469      1.997120      7.137244
  H      -3.926190      2.113717      5.401768
  H      -1.221134      1.339960      6.630456
  H      -1.570898      1.452623      4.885160
  H      -3.167542     -2.479144      5.617775
  H      -0.497241     -3.371737      5.933932
  H      -1.728454     -3.670721      4.665488
  H      -3.333398     -3.659385      7.835006
  H      -3.310626     -5.394826      8.129251
  H      -0.856093     -3.583180      8.458983
  H      -1.898923     -4.042161      9.799150
  H      -1.055242     -6.228228      9.894071
  H       0.338966     -5.483597      9.110846
  H      -1.858430     -7.210721      7.911240
  H      -0.117647     -7.368793      7.718376
  H      -1.058906     -6.521707      5.601187
  H      -0.039465     -5.308189      6.343157
  N      -4.370454     -2.653404      4.631840
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.667890977735
  N      -2.866760     -3.832099      2.291464
  C      -1.912361     -4.858690      1.828504
  C      -2.005504     -6.188708      2.596632
  N      -3.368082     -6.451752      3.074840
  C      -4.418234     -6.620126      2.058521
  C      -5.779655     -6.259804      2.663722
  N      -5.792310     -4.896037      3.264775
  Mo     -4.017547     -4.191977      3.919867
  N      -3.240551     -5.235085      5.472773
  C      -3.644963     -6.649766      5.547871
  C      -3.405871     -7.400485      4.202879
  H      -4.711894     -6.723725      5.815034
  H      -3.104667     -7.168753      6.351105
  H      -4.196405     -8.147777      4.039353
  H      -2.452624     -7.949664      4.245809
  H      -6.533390     -6.341310      1.861654
  H      -6.053450     -7.021403      3.419077
  H      -4.202514     -5.927686      1.233540
  H      -4.453987     -7.648622      1.647684
  H      -0.868517     -4.499424      1.900754
  H      -2.091210     -5.069290      0.762850
  H      -1.365996     -6.142938      3.487950
  H      -1.614769     -7.008491      1.959967
  C      -1.345438      3.019822      2.272766
  C      -2.657942      3.144400      1.503131
  C      -3.901072      2.838852      2.327502
  O      -3.897499      1.485204      2.847752
  C      -4.291989      0.522554      1.959968
  O      -4.661869      0.757480      0.812433
  N      -4.236671     -0.708749      2.538844
  C      -4.282381     -1.894132      1.723337
  C      -2.941481     -2.635592      1.384976
  C      -3.034746     -3.068488     -0.120219
  C      -1.704692     -2.990011     -0.875366
  C      -1.162533     -1.547828     -0.901210
  C      -1.517244     -0.780065      0.390304
  C      -1.703628     -1.733376      1.574692
  C      -9.315639     -1.626638     11.445144
  C      -9.476097     -2.385001     10.127745
  C      -8.148571     -2.941634      9.648382
  O      -8.380579     -3.706165      8.440899
  C      -7.333471     -3.766840      7.561466
  O      -6.230004     -3.277537      7.755282
  N      -7.729328     -4.433530      6.434662
  C      -6.776908     -4.896546      5.444720
  C      -7.061659     -4.494055      3.980988
  C      -8.310809     -5.214870      3.434299
  C      -8.806805     -4.574193      2.138514
  C      -9.370385     -3.163803      2.421548
  C      -8.765878     -2.571112      3.706073
  C      -7.295341     -2.958277      3.862370
  C      -2.678858      3.672463      6.192446
  C      -3.165579      2.224363      6.168182
  C      -2.033275      1.260835      5.867943
  O      -2.581054     -0.076767      5.902559
  C      -1.672378     -1.089524      5.791094
  O      -0.490018     -0.918079      5.516468
  N      -2.281705     -2.281839      6.125690
  C      -1.553168     -3.497530      5.739171
  C      -2.139186     -4.788817      6.380850
  C      -2.670990     -4.546446      7.808083
  C      -1.517613     -4.381152      8.798424
  C      -0.717982     -5.694822      8.958635
  C      -0.918519     -6.631749      7.754311
  C      -0.985252     -5.851505      6.438976
  H      -1.304088      3.731481      3.111291
  H      -0.485078      3.222459      1.619535
  H      -1.219863      2.008555      2.684881
  H      -2.651637      2.479875      0.625585
  H      -2.772308      4.170752      1.115374
  H      -4.807824      2.984823      1.725154
  H      -3.951803      3.469879      3.226381
  H      -3.865692     -0.777900      3.484616
  H      -4.781640     -1.589242      0.797453
  H      -4.906685     -2.656889      2.209954
  H      -3.487028     -4.069375     -0.194693
  H      -3.738747     -2.389783     -0.623995
  H      -1.841013     -3.365147     -1.901444
  H      -0.958921     -3.648794     -0.406441
  H      -0.070410     -1.577279     -1.037430
  H      -1.571336     -1.008714     -1.769797
  H      -2.445675     -0.209400      0.237779
  H      -0.735931     -0.040802      0.621143
  H      -0.807513     -2.365950      1.675696
  H      -1.791600     -1.179318      2.519158
  H      -8.613651     -0.786381     11.337202
  H      -8.930084     -2.284039     12.238874
  H     -10.277499     -1.219207     11.784749
  H      -9.885791     -1.719400      9.351679
  H     -10.192708     -3.212598     10.251585
  H      -7.705660     -3.612908     10.403047
  H      -7.422875     -2.144507      9.434166
  H      -8.627021     -4.903898      6.503263
  H      -6.703755     -5.998347      5.493322
  H      -5.789891     -4.474760      5.700391
  H      -8.126690     -6.291121      3.318743
  H      -9.102407     -5.133133      4.197735
  H      -9.566768     -5.206619      1.656624
  H      -7.962580     -4.507437      1.432864
  H      -9.156011     -2.501678      1.568534
  H     -10.466795     -3.206948      2.514720
  H      -9.333661     -2.908261      4.587501
  H      -8.851228     -1.474233      3.693675
  H      -6.850738     -2.445919      4.724015
  H      -6.749197     -2.600470      2.979099
  H      -3.508694      4.362619      6.398322
  H      -2.233454      3.961020      5.229037
  H      -1.914841      3.825465      6.969787
  H      -3.611724      1.958775      7.139403
  H      -3.948010      2.094231      5.405225
  H      -1.233644      1.333151      6.622396
  H      -1.591008      1.454423      4.879337
  H      -3.150100     -2.485682      5.589983
  H      -0.481662     -3.377690      5.927281
  H      -1.702386     -3.671358      4.641879
  H      -3.328071     -3.668359      7.802342
  H      -3.299940     -5.403106      8.101238
  H      -0.857020     -3.576628      8.436982
  H      -1.900200     -4.045447      9.773235
  H      -1.030682     -6.219030      9.874810
  H       0.352923     -5.468134      9.079086
  H      -1.842704     -7.212594      7.899198
  H      -0.102045     -7.368756      7.704912
  H      -1.056803     -6.540396      5.584426
  H      -0.026933     -5.325094      6.309404
  N      -4.369281     -2.666987      4.597380
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.671987921883
  N      -2.881896     -3.853640      2.266173
  C      -1.939926     -4.883346      1.793616
  C      -2.023935     -6.203271      2.574988
  N      -3.382599     -6.466976      3.058807
  C      -4.440767     -6.630784      2.053309
  C      -5.795048     -6.267925      2.670076
  N      -5.796106     -4.911444      3.278772
  Mo     -4.015179     -4.209449      3.900657
  N      -3.222432     -5.246326      5.443808
  C      -3.642947     -6.653565      5.529029
  C      -3.413310     -7.410950      4.188476
  H      -4.710283     -6.714056      5.796910
  H      -3.106948     -7.174540      6.334020
  H      -4.204832     -8.159267      4.033957
  H      -2.459640     -7.959760      4.227484
  H      -6.554015     -6.340450      1.872089
  H      -6.067676     -7.032596      3.422675
  H      -4.230959     -5.938429      1.226868
  H      -4.484475     -7.658709      1.641551
  H      -0.894055     -4.526667      1.845908
  H      -2.136837     -5.102003      0.732531
  H      -1.383975     -6.143083      3.465150
  H      -1.629395     -7.027556      1.946267
  C      -1.406473      3.018587      2.251208
  C      -2.731090      3.156019      1.505226
  C      -3.962501      2.830869      2.340307
  O      -3.944147      1.472351      2.847002
  C      -4.312489      0.511862      1.945917
  O      -4.670293      0.751383      0.795264
  N      -4.259248     -0.720863      2.519510
  C      -4.288317     -1.905510      1.702049
  C      -2.937140     -2.639444      1.385502
  C      -2.987532     -3.036541     -0.131420
  C      -1.629489     -2.968949     -0.835633
  C      -1.066850     -1.534104     -0.818396
  C      -1.466458     -0.777893      0.466881
  C      -1.705308     -1.742296      1.632330
  C      -9.313310     -1.556534     11.421098
  C      -9.475358     -2.343764     10.120958
  C      -8.143639     -2.885432      9.636277
  O      -8.376108     -3.672711      8.443539
  C      -7.330002     -3.747564      7.564469
  O      -6.227672     -3.251188      7.747534
  N      -7.724142     -4.437973      6.451718
  C      -6.772894     -4.902788      5.461934
  C      -7.057740     -4.498964      3.998516
  C      -8.315143     -5.210320      3.457730
  C      -8.812439     -4.565983      2.164217
  C      -9.362446     -3.150538      2.449030
  C      -8.747861     -2.563208      3.731170
  C      -7.279602     -2.961773      3.880792
  C      -2.711144      3.651229      6.184531
  C      -3.185159      2.198971      6.153666
  C      -2.041473      1.245501      5.864440
  O      -2.577914     -0.097128      5.893049
  C      -1.658447     -1.101917      5.803534
  O      -0.469339     -0.920912      5.567277
  N      -2.268001     -2.301608      6.110062
  C      -1.533386     -3.512741      5.722595
  C      -2.124863     -4.805059      6.355121
  C      -2.659343     -4.567093      7.782120
  C      -1.508392     -4.397522      8.774578
  C      -0.696163     -5.704528      8.928629
  C      -0.899579     -6.645454      7.728212
  C      -0.973296     -5.871184      6.409847
  H      -1.354167      3.708578      3.107047
  H      -0.557927      3.242201      1.589415
  H      -1.269341      1.997103      2.633607
  H      -2.735707      2.510388      0.613870
  H      -2.853499      4.190073      1.141025
  H      -4.876275      2.977257      1.748564
  H      -4.008372      3.451430      3.246758
  H      -3.927160     -0.795222      3.479772
  H      -4.770392     -1.599041      0.767515
  H      -4.922602     -2.666098      2.179392
  H      -3.458431     -4.024992     -0.244429
  H      -3.658019     -2.330689     -0.643333
  H      -1.732501     -3.326237     -1.871913
  H      -0.912554     -3.646324     -0.348670
  H       0.029601     -1.576760     -0.908885
  H      -1.431161     -0.978208     -1.696127
  H      -2.384132     -0.199019      0.284377
  H      -0.690334     -0.046409      0.737290
  H      -0.816275     -2.379227      1.764195
  H      -1.831091     -1.197135      2.577665
  H      -8.629412     -0.705102     11.287679
  H      -8.904993     -2.190495     12.222444
  H     -10.278703     -1.161310     11.765028
  H      -9.906484     -1.701377      9.336995
  H     -10.175001     -3.181696     10.269793
  H      -7.681089     -3.536678     10.396642
  H      -7.434089     -2.079618      9.401283
  H      -8.620758     -4.909029      6.527077
  H      -6.701771     -6.004568      5.509996
  H      -5.785993     -4.481833      5.717731
  H      -8.139942     -6.287905      3.341577
  H      -9.102666     -5.122309      4.224606
  H      -9.580360     -5.192301      1.686983
  H      -7.971683     -4.507019      1.453786
  H      -9.145175     -2.490446      1.595187
  H     -10.458829     -3.183861      2.546226
  H      -9.314124     -2.896668      4.614916
  H      -8.824814     -1.465693      3.719717
  H      -6.827183     -2.452759      4.740361
  H      -6.734133     -2.608103      2.995402
  H      -3.549048      4.333843      6.382657
  H      -2.258459      3.944837      5.226045
  H      -1.956519      3.809740      6.969865
  H      -3.638672      1.928373      7.120041
  H      -3.958618      2.063550      5.382380
  H      -1.248956      1.324673      6.625414
  H      -1.592075      1.442605      4.879801
  H      -3.130735     -2.496372      5.567586
  H      -0.464878     -3.391295      5.925662
  H      -1.674396     -3.675878      4.622865
  H      -3.319922     -3.691598      7.776695
  H      -3.284955     -5.426808      8.073462
  H      -0.855051     -3.584666      8.418881
  H      -1.895425     -4.071010      9.750751
  H      -0.995205     -6.230188      9.848494
  H       0.373868     -5.468518      9.038321
  H      -1.821956     -7.227909      7.878683
  H      -0.081805     -7.381035      7.678371
  H      -1.055010     -6.564404      5.559741
  H      -0.013860     -5.349493      6.269495
  N      -4.364934     -2.680362      4.566830
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.676337890928
  N      -2.907592     -3.878489      2.226621
  C      -1.980687     -4.912593      1.743565
  C      -2.049706     -6.218307      2.544190
  N      -3.402446     -6.483057      3.038629
  C      -4.470757     -6.646117      2.047159
  C      -5.816256     -6.280696      2.678162
  N      -5.804902     -4.931533      3.293664
  Mo     -4.017075     -4.226509      3.871471
  N      -3.200980     -5.250842      5.404686
  C      -3.638299     -6.649664      5.506672
  C      -3.421785     -7.418624      4.173020
  H      -4.705434     -6.694589      5.777466
  H      -3.105216     -7.169775      6.314415
  H      -4.214250     -8.168920      4.032657
  H      -2.467202     -7.966276      4.206850
  H      -6.582220     -6.344884      1.886131
  H      -6.085986     -7.048198      3.428970
  H      -4.269738     -5.955818      1.216864
  H      -4.522432     -7.674564      1.637414
  H      -0.933219     -4.558036      1.769515
  H      -2.200552     -5.143485      0.689200
  H      -1.407267     -6.137666      3.430956
  H      -1.651259     -7.049032      1.926253
  C      -1.445265      2.985260      2.318508
  C      -2.743643      3.144095      1.531709
  C      -4.004947      2.816380      2.320227
  O      -4.010344      1.456615      2.824082
  C      -4.339088      0.496942      1.906504
  O      -4.633407      0.736963      0.737823
  N      -4.304104     -0.736364      2.478526
  C      -4.307287     -1.923053      1.662991
  C      -2.941897     -2.645849      1.374894
  C      -2.938962     -3.002140     -0.152729
  C      -1.551366     -2.946472     -0.796692
  C      -0.971084     -1.519937     -0.730173
  C      -1.422178     -0.777849      0.546045
  C      -1.718550     -1.755705      1.686355
  C      -9.302347     -1.448272     11.384339
  C      -9.468371     -2.275486     10.109805
  C      -8.132139     -2.793514      9.612209
  O      -8.367132     -3.614717      8.443023
  C      -7.324548     -3.708197      7.561930
  O      -6.224998     -3.198706      7.725651
  N      -7.716798     -4.435760      6.472742
  C      -6.767905     -4.906618      5.484090
  C      -7.058894     -4.513142      4.018832
  C      -8.318547     -5.230906      3.491847
  C      -8.828122     -4.595469      2.198671
  C      -9.378808     -3.179356      2.479082
  C      -8.755540     -2.583658      3.753034
  C      -7.284967     -2.977612      3.892403
  C      -2.760033      3.628950      6.243843
  C      -3.217450      2.172287      6.182008
  C      -2.062473      1.237933      5.875612
  O      -2.583321     -0.111265      5.880208
  C      -1.650503     -1.104506      5.805743
  O      -0.455282     -0.908517      5.617361
  N      -2.255865     -2.314049      6.077908
  C      -1.512181     -3.518169      5.689083
  C      -2.104546     -4.812400      6.314580
  C      -2.636532     -4.578930      7.743138
  C      -1.484748     -4.400101      8.733018
  C      -0.652539     -5.696180      8.876962
  C      -0.863482     -6.644754      7.684307
  C      -0.953508     -5.880331      6.361351
  H      -1.416963      3.658373      3.188780
  H      -0.574590      3.216694      1.688861
  H      -1.325479      1.955900      2.685071
  H      -2.723120      2.512738      0.630702
  H      -2.846862      4.184758      1.180398
  H      -4.896425      2.968422      1.696406
  H      -4.082274      3.433165      3.227010
  H      -4.031922     -0.815623      3.457732
  H      -4.770571     -1.620678      0.717483
  H      -4.949890     -2.682501      2.131386
  H      -3.428126     -3.975145     -0.312274
  H      -3.570540     -2.266002     -0.671361
  H      -1.613711     -3.285005     -1.842466
  H      -0.867895     -3.642797     -0.289253
  H       0.127847     -1.575722     -0.769540
  H      -1.286452     -0.946135     -1.615295
  H      -2.326892     -0.189883      0.331279
  H      -0.653851     -0.055881      0.860355
  H      -0.839286     -2.399039      1.849602
  H      -1.884593     -1.222037      2.631972
  H      -8.646836     -0.581383     11.213162
  H      -8.858797     -2.047767     12.193455
  H     -10.271601     -1.071864     11.738386
  H      -9.933107     -1.667323      9.317777
  H     -10.141080     -3.127916     10.295956
  H      -7.637711     -3.413575     10.378537
  H      -7.449039     -1.975201      9.344138
  H      -8.610494     -4.909648      6.561440
  H      -6.695149     -6.007748      5.539690
  H      -5.781942     -4.481646      5.734998
  H      -8.140967     -6.308660      3.380285
  H      -9.100404     -5.140961      4.264217
  H      -9.598738     -5.226598      1.732187
  H      -7.993833     -4.539383      1.480414
  H      -9.168902     -2.523850      1.619866
  H     -10.474379     -3.214053      2.584642
  H      -9.313354     -2.914227      4.643214
  H      -8.835527     -1.486403      3.736486
  H      -6.826292     -2.461490      4.744298
  H      -6.747747     -2.628734      3.000209
  H      -3.606131      4.297692      6.454192
  H      -2.308983      3.947473      5.292543
  H      -2.008794      3.779724      7.033940
  H      -3.668862      1.876592      7.141988
  H      -3.988487      2.044464      5.407114
  H      -1.270130      1.313281      6.636941
  H      -1.616310      1.457271      4.894051
  H      -3.113499     -2.501392      5.529128
  H      -0.447046     -3.392026      5.905890
  H      -1.645784     -3.671789      4.587502
  H      -3.303296     -3.708018      7.739497
  H      -3.254906     -5.443367      8.036065
  H      -0.844432     -3.575529      8.380925
  H      -1.873797     -4.085275      9.712232
  H      -0.927620     -6.222618      9.803825
  H       0.416025     -5.445468      8.966566
  H      -1.781887     -7.230426      7.847027
  H      -0.043062     -7.377252      7.631385
  H      -1.050059     -6.580610      5.518608
  H       0.005327     -5.362775      6.202319
  N      -4.365390     -2.691417      4.520792
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.678730313964
  N      -2.921307     -3.897138      2.205464
  C      -2.008024     -4.935871      1.711909
  C      -2.069063     -6.234193      2.522092
  N      -3.417737     -6.497949      3.025995
  C      -4.493706     -6.660026      2.044300
  C      -5.832921     -6.290362      2.684359
  N      -5.811140     -4.944703      3.302262
  Mo     -4.018346     -4.241162      3.855604
  N      -3.190755     -5.260516      5.383026
  C      -3.637106     -6.654810      5.493202
  C      -3.428979     -7.429335      4.162699
  H      -4.703801     -6.691439      5.766295
  H      -3.104906     -7.174899      6.301778
  H      -4.221830     -8.180781      4.030587
  H      -2.473698     -7.976089      4.192157
  H      -6.603653     -6.349262      1.896564
  H      -6.101420     -7.058337      3.435125
  H      -4.297582     -5.972060      1.210919
  H      -4.551910     -7.689067      1.636806
  H      -0.958815     -4.586041      1.719417
  H      -2.245650     -5.171769      0.662183
  H      -1.423013     -6.143958      3.405251
  H      -1.671399     -7.068593      1.908493
  C      -1.490426      2.965137      2.287925
  C      -2.798679      3.142286      1.521926
  C      -4.051834      2.806168      2.320330
  O      -4.050412      1.443925      2.816571
  C      -4.358259      0.485391      1.890904
  O      -4.632480      0.726900      0.717503
  N      -4.325952     -0.748260      2.460563
  C      -4.312755     -1.934310      1.644944
  C      -2.937085     -2.647856      1.379089
  C      -2.887896     -2.965486     -0.155844
  C      -1.479131     -2.906873     -0.751888
  C      -0.893342     -1.485387     -0.635160
  C      -1.386697     -0.765792      0.638285
  C      -1.725047     -1.763629      1.748573
  C      -9.287920     -1.399256     11.373569
  C      -9.458928     -2.242153     10.110045
  C      -8.122480     -2.748547      9.601399
  O      -8.362033     -3.583677      8.443010
  C      -7.321130     -3.689639      7.561511
  O      -6.221226     -3.177973      7.716439
  N      -7.714086     -4.433832      6.484098
  C      -6.767647     -4.908755      5.495391
  C      -7.059458     -4.516955      4.029597
  C      -8.325320     -5.228745      3.509074
  C      -8.836862     -4.592973      2.216831
  C      -9.377531     -3.172773      2.496222
  C      -8.745720     -2.578395      3.766540
  C      -7.276864     -2.980603      3.900751
  C      -2.783786      3.612094      6.233924
  C      -3.232506      2.153011      6.164982
  C      -2.069324      1.225468      5.868772
  O      -2.582463     -0.126736      5.866960
  C      -1.643098     -1.114906      5.810317
  O      -0.445087     -0.913148      5.647168
  N      -2.247717     -2.328833      6.061986
  C      -1.500337     -3.530054      5.673073
  C      -2.095574     -4.824827      6.293612
  C      -2.628025     -4.593203      7.722202
  C      -1.477155     -4.408576      8.712101
  C      -0.632900     -5.697718      8.851167
  C      -0.848363     -6.652199      7.664360
  C      -0.946372     -5.895321      6.337699
  H      -1.449139      3.617885      3.173021
  H      -0.628428      3.210431      1.651590
  H      -1.366120      1.926956      2.627542
  H      -2.791707      2.526493      0.610164
  H      -2.902543      4.189261      1.189993
  H      -4.948765      2.961150      1.704915
  H      -4.122033      3.416992      3.231757
  H      -4.082331     -0.831186      3.447480
  H      -4.761317     -1.633435      0.691715
  H      -4.961103     -2.694835      2.103796
  H      -3.382023     -3.928291     -0.356893
  H      -3.494390     -2.208604     -0.674609
  H      -1.507999     -3.222409     -1.806252
  H      -0.818218     -3.618726     -0.236688
  H       0.206002     -1.546992     -0.635636
  H      -1.173052     -0.892068     -1.519421
  H      -2.281838     -0.170874      0.403497
  H      -0.628413     -0.051821      0.993301
  H      -0.853096     -2.411525      1.932143
  H      -1.924500     -1.246568      2.696961
  H      -8.646272     -0.525604     11.185072
  H      -8.826288     -1.984175     12.183245
  H     -10.257606     -1.031990     11.735941
  H      -9.941098     -1.648521      9.317401
  H     -10.118380     -3.100970     10.313500
  H      -7.611028     -3.354778     10.367605
  H      -7.452911     -1.924534      9.317061
  H      -8.608031     -4.905942      6.578260
  H      -6.697201     -6.009818      5.553069
  H      -5.781106     -4.484808      5.744841
  H      -8.154203     -6.307648      3.398914
  H      -9.103581     -5.133009      4.284343
  H      -9.613498     -5.220515      1.755487
  H      -8.005729     -4.543825      1.494437
  H      -9.166567     -2.520429      1.634856
  H     -10.472904     -3.200248      2.605858
  H      -9.301711     -2.904249      4.659568
  H      -8.819445     -1.480721      3.748335
  H      -6.811765     -2.465375      4.749712
  H      -6.740794     -2.636789      3.005854
  H      -3.635656      4.275767      6.436933
  H      -2.325128      3.934841      5.287667
  H      -2.041312      3.765570      7.031740
  H      -3.691808      1.853012      7.119859
  H      -3.995133      2.022802      5.382074
  H      -1.283982      1.304755      6.636793
  H      -1.615619      1.447983      4.891328
  H      -3.102844     -2.511069      5.509107
  H      -0.437161     -3.403026      5.898603
  H      -1.628619     -3.678290      4.570282
  H      -3.298085     -3.724721      7.718114
  H      -3.242794     -5.460071      8.015615
  H      -0.844468     -3.576971      8.362993
  H      -1.868727     -4.100789      9.692548
  H      -0.893121     -6.223449      9.782703
  H       0.434502     -5.437975      8.927993
  H      -1.765092     -7.238574      7.834394
  H      -0.027093     -7.383771      7.611199
  H      -1.052185     -6.600913      5.500542
  H       0.012741     -5.381809      6.167252
  N      -4.364197     -2.702342      4.495633
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.682472819857
  N      -2.941784     -3.927141      2.166017
  C      -2.047176     -4.971806      1.661631
  C      -2.095668     -6.257076      2.487094
  N      -3.437339     -6.519071      3.005855
  C      -4.525442     -6.680546      2.040716
  C      -5.854191     -6.306473      2.696913
  N      -5.816313     -4.967328      3.319572
  Mo     -4.016278     -4.261722      3.826332
  N      -3.165376     -5.268811      5.344063
  C      -3.627868     -6.654606      5.471287
  C      -3.435219     -7.441325      4.147906
  H      -4.693726     -6.675334      5.748384
  H      -3.097328     -7.173086      6.282344
  H      -4.229472     -8.194039      4.031723
  H      -2.479326     -7.987418      4.170383
  H      -6.633037     -6.356887      1.916647
  H      -6.118945     -7.076256      3.447183
  H      -4.338697     -5.995470      1.202784
  H      -4.592935     -7.710289      1.636316
  H      -0.996614     -4.627142      1.648348
  H      -2.304603     -5.214714      0.617186
  H      -1.444362     -6.150361      3.364492
  H      -1.698925     -7.097582      1.881100
  C      -1.547286      2.969483      2.363261
  C      -2.832643      3.157579      1.561876
  C      -4.107012      2.790189      2.311736
  O      -4.105336      1.423289      2.795727
  C      -4.363877      0.467114      1.851878
  O      -4.597643      0.714282      0.670661
  N      -4.347733     -0.768768      2.415563
  C      -4.320912     -1.955931      1.601506
  C      -2.935704     -2.664824      1.363331
  C      -2.842061     -2.946876     -0.175783
  C      -1.415161     -2.907581     -0.728311
  C      -0.803490     -1.502164     -0.561097
  C      -1.335358     -0.790648      0.701260
  C      -1.729629     -1.795337      1.786390
  C      -9.276458     -1.301720     11.343765
  C      -9.451879     -2.175098     10.101802
  C      -8.113553     -2.653307      9.571680
  O      -8.357459     -3.517511      8.435660
  C      -7.316883     -3.648406      7.557455
  O      -6.217964     -3.129773      7.696666
  N      -7.707181     -4.426602      6.503853
  C      -6.762954     -4.908706      5.517141
  C      -7.055791     -4.523921      4.049003
  C      -8.331443     -5.227946      3.541124
  C      -8.846260     -4.595997      2.248338
  C      -9.370864     -3.168508      2.521231
  C      -8.725955     -2.572395      3.784093
  C      -7.259876     -2.986943      3.911907
  C      -2.859238      3.580273      6.290646
  C      -3.282272      2.115538      6.186487
  C      -2.100613      1.213302      5.884684
  O      -2.591260     -0.146809      5.855524
  C      -1.636192     -1.120752      5.825879
  O      -0.434204     -0.901715      5.725323
  N      -2.234230     -2.344877      6.033714
  C      -1.475942     -3.538208      5.646129
  C      -2.073349     -4.835960      6.256222
  C      -2.606817     -4.610299      7.685209
  C      -1.458145     -4.409166      8.674496
  C      -0.582639     -5.679344      8.801577
  C      -0.804893     -6.647615      7.627985
  C      -0.924082     -5.907388      6.293756
  H      -1.542317      3.589852      3.272115
  H      -0.669317      3.248181      1.763515
  H      -1.419275      1.921542      2.669228
  H      -2.792032      2.567922      0.634280
  H      -2.936070      4.212872      1.257009
  H      -4.984665      2.940349      1.667525
  H      -4.218180      3.389412      3.226615
  H      -4.159334     -0.861622      3.414687
  H      -4.751269     -1.657368      0.638924
  H      -4.981561     -2.710765      2.052503
  H      -3.353646     -3.890787     -0.418215
  H      -3.412860     -2.161198     -0.692263
  H      -1.419370     -3.196730     -1.790489
  H      -0.785942     -3.647119     -0.213438
  H       0.293195     -1.588714     -0.514782
  H      -1.030445     -0.888401     -1.446615
  H      -2.212805     -0.180558      0.439544
  H      -0.581824     -0.091014      1.092336
  H      -0.873510     -2.456808      1.996413
  H      -1.959186     -1.285059      2.731571
  H      -8.665653     -0.413651     11.122916
  H      -8.778998     -1.856197     12.153644
  H     -10.247936     -0.955655     11.721857
  H      -9.969535     -1.612208      9.309082
  H     -10.081048     -3.048138     10.337961
  H      -7.566643     -3.228761     10.337085
  H      -7.475083     -1.816399      9.255148
  H      -8.601449     -4.895809      6.606599
  H      -6.693915     -6.009323      5.581353
  H      -5.776780     -4.483486      5.764111
  H      -8.170703     -6.308904      3.436947
  H      -9.103899     -5.120408      4.320580
  H      -9.632436     -5.219295      1.797459
  H      -8.020429     -4.560340      1.519146
  H      -9.157844     -2.524025      1.654468
  H     -10.465833     -3.183979      2.636912
  H      -9.279128     -2.888174      4.682422
  H      -8.789996     -1.474223      3.759873
  H      -6.785129     -2.470800      4.754985
  H      -6.725171     -2.653593      3.012064
  H      -3.724518      4.225115      6.497656
  H      -2.396032      3.930505      5.356430
  H      -2.128287      3.729542      7.099794
  H      -3.746345      1.787981      7.129910
  H      -4.034801      1.989310      5.393329
  H      -1.322417      1.293525      6.659607
  H      -1.643499      1.459261      4.914241
  H      -3.083384     -2.519713      5.472378
  H      -0.417324     -3.406629      5.889590
  H      -1.591675     -3.677438      4.541339
  H      -3.287029     -3.749539      7.680603
  H      -3.210542     -5.484486      7.979901
  H      -0.845886     -3.559940      8.331974
  H      -1.855462     -4.118948      9.657986
  H      -0.806848     -6.203887      9.743068
  H       0.480381     -5.395704      8.848996
  H      -1.715393     -7.238968      7.814620
  H       0.021104     -7.373839      7.573649
  H      -1.046776     -6.624462      5.468786
  H       0.032976     -5.398567      6.098565
  N      -4.360941     -2.715728      4.446993
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.685160166887
  N      -2.955200     -3.941939      2.143416
  C      -2.076225     -4.990377      1.627107
  C      -2.118178     -6.270130      2.457649
  N      -3.454803     -6.530205      2.987753
  C      -4.551736     -6.685888      2.034164
  C      -5.871614     -6.308598      2.703327
  N      -5.819074     -4.978183      3.336843
  Mo     -4.012941     -4.274801      3.809982
  N      -3.145479     -5.279469      5.316483
  C      -3.622277     -6.658543      5.451379
  C      -3.443955     -7.449932      4.130353
  H      -4.687153     -6.666553      5.732455
  H      -3.093000     -7.179521      6.261980
  H      -4.241119     -8.201059      4.023790
  H      -2.489002     -7.997989      4.144729
  H      -6.656139     -6.346300      1.928110
  H      -6.136280     -7.083198      3.448733
  H      -4.370387     -6.000415      1.195412
  H      -4.627781     -7.714597      1.628528
  H      -1.024102     -4.651587      1.601741
  H      -2.347261     -5.231902      0.585149
  H      -1.462006     -6.157018      3.330571
  H      -1.724861     -7.113323      1.853020
  C      -1.579904      2.953446      2.340195
  C      -2.873931      3.161591      1.558174
  C      -4.141005      2.785820      2.316432
  O      -4.134634      1.416875      2.794249
  C      -4.371342      0.462861      1.842281
  O      -4.568948      0.713151      0.654913
  N      -4.355860     -0.775248      2.399316
  C      -4.321199     -1.960176      1.582533
  C      -2.929980     -2.665887      1.365162
  C      -2.797887     -2.911284     -0.176686
  C      -1.358419     -2.871113     -0.696290
  C      -0.736566     -1.477071     -0.474759
  C      -1.300024     -0.787243      0.785843
  C      -1.733248     -1.809621      1.838486
  C      -9.281679     -1.228011     11.319694
  C      -9.456783     -2.128495     10.097249
  C      -8.116299     -2.574613      9.545381
  O      -8.360129     -3.464168      8.429074
  C      -7.318066     -3.614105      7.555866
  O      -6.221305     -3.087682      7.683250
  N      -7.702990     -4.421557      6.522937
  C      -6.759217     -4.908548      5.538696
  C      -7.053467     -4.529556      4.068656
  C      -8.330578     -5.236902      3.568969
  C      -8.852492     -4.610431      2.276365
  C      -9.377011     -3.182319      2.546027
  C      -8.726855     -2.581249      3.803760
  C      -7.259595     -2.993588      3.925785
  C      -2.905324      3.553898      6.286277
  C      -3.309869      2.084643      6.171975
  C      -2.112731      1.195080      5.894423
  O      -2.589023     -0.169587      5.855513
  C      -1.625167     -1.135070      5.858104
  O      -0.421830     -0.906930      5.802509
  N      -2.219859     -2.365522      6.026425
  C      -1.454728     -3.552306      5.636833
  C      -2.055865     -4.854296      6.232423
  C      -2.590486     -4.639351      7.662461
  C      -1.444119     -4.429291      8.652630
  C      -0.542095     -5.683139      8.763064
  C      -0.771334     -6.658928      7.597800
  C      -0.908068     -5.928090      6.260113
  H      -1.565773      3.546761      3.266739
  H      -0.709302      3.251139      1.738800
  H      -1.446366      1.897150      2.613395
  H      -2.846616      2.589265      0.619582
  H      -2.977267      4.222947      1.274997
  H      -5.024064      2.938979      1.680080
  H      -4.245534      3.380157      3.235255
  H      -4.196971     -0.878003      3.403352
  H      -4.735842     -1.659404      0.613586
  H      -4.992422     -2.711707      2.023189
  H      -3.313365     -3.842694     -0.456388
  H      -3.348355     -2.106206     -0.685338
  H      -1.342751     -3.127492     -1.766705
  H      -0.747510     -3.633367     -0.193255
  H       0.357013     -1.577779     -0.394818
  H      -0.926766     -0.839934     -1.352437
  H      -2.164971     -0.164944      0.510789
  H      -0.553689     -0.101059      1.213032
  H      -0.888462     -2.481854      2.061479
  H      -1.988588     -1.315839      2.785929
  H      -8.704296     -0.325283     11.070162
  H      -8.749333     -1.752231     12.127553
  H     -10.255088     -0.905801     11.713613
  H     -10.009245     -1.596277      9.306809
  H     -10.052873     -3.016249     10.362564
  H      -7.534935     -3.119844     10.307452
  H      -7.511145     -1.724033      9.200870
  H      -8.597441     -4.888812      6.631173
  H      -6.690512     -6.008750      5.608029
  H      -5.773638     -4.481933      5.784855
  H      -8.168761     -6.318030      3.467813
  H      -9.099709     -5.127854      4.351442
  H      -9.640338     -5.236469      1.832183
  H      -8.030638     -4.577032      1.542596
  H      -9.168033     -2.540920      1.675978
  H     -10.471458     -3.198042      2.666484
  H      -9.275129     -2.894840      4.705866
  H      -8.792395     -1.483228      3.776232
  H      -6.781242     -2.473221      4.764121
  H      -6.729392     -2.663789      3.021972
  H      -3.781889      4.188971      6.475337
  H      -2.426374      3.910432      5.362315
  H      -2.193463      3.710325      7.110931
  H      -3.789656      1.750744      7.105256
  H      -4.044990      1.951096      5.363807
  H      -1.350119      1.284208      6.683559
  H      -1.639696      1.444961      4.932501
  H      -3.064923     -2.531822      5.457668
  H      -0.399951     -3.419971      5.896024
  H      -1.558850     -3.680376      4.530141
  H      -3.278532     -3.784656      7.660742
  H      -3.185577     -5.520430      7.954187
  H      -0.849678     -3.563687      8.320454
  H      -1.846300     -4.159428      9.639939
  H      -0.733577     -6.209340      9.710820
  H       0.516205     -5.379329      8.784491
  H      -1.677036     -7.253994      7.796735
  H       0.057865     -7.381282      7.539661
  H      -1.046016     -6.651809      5.443425
  H       0.047362     -5.423832      6.045397
  N      -4.354704     -2.725237      4.420911
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.687827465244
  N      -2.970468     -3.974022      2.108606
  C      -2.112015     -5.030382      1.580429
  C      -2.145314     -6.301505      2.421313
  N      -3.474265     -6.556095      2.970895
  C      -4.584283     -6.712054      2.035200
  C      -5.892195     -6.327258      2.720579
  N      -5.821265     -5.001365      3.355150
  Mo     -4.008156     -4.297845      3.784608
  N      -3.119758     -5.292187      5.282651
  C      -3.610798     -6.663562      5.433864
  C      -3.449967     -7.466699      4.119304
  H      -4.673782     -6.657403      5.721688
  H      -3.080580     -7.182436      6.245591
  H      -4.249594     -8.217384      4.029222
  H      -2.495516     -8.015837      4.125581
  H      -6.685681     -6.357627      1.954367
  H      -6.152999     -7.101413      3.467827
  H      -4.411883     -6.031656      1.190539
  H      -4.670630     -7.742261      1.635273
  H      -1.057798     -4.700537      1.535474
  H      -2.402923     -5.273906      0.543786
  H      -1.479612     -6.179527      3.285715
  H      -1.759786     -7.150372      1.819492
  C      -1.656155      2.996477      2.405305
  C      -2.932476      3.181008      1.588891
  C      -4.210665      2.766145      2.307475
  O      -4.189117      1.393080      2.772164
  C      -4.381091      0.441791      1.806929
  O      -4.551989      0.696850      0.616206
  N      -4.367930     -0.797784      2.357986
  C      -4.322746     -1.983461      1.542570
  C      -2.925274     -2.686662      1.351805
  C      -2.749107     -2.901433     -0.189244
  C      -1.295940     -2.863645     -0.669832
  C      -0.667295     -1.480644     -0.399194
  C      -1.267830     -0.806452      0.852313
  C      -1.741313     -1.841288      1.874461
  C      -9.285353     -1.123880     11.275750
  C      -9.459127     -2.063596     10.083058
  C      -8.118610     -2.468019      9.500345
  O      -8.361498     -3.391693      8.411903
  C      -7.317626     -3.565924      7.545560
  O      -6.223642     -3.029977      7.657116
  N      -7.696069     -4.410071      6.540518
  C      -6.753641     -4.905854      5.559973
  C      -7.047263     -4.534578      4.086927
  C      -8.334409     -5.232447      3.598953
  C      -8.858240     -4.609000      2.305575
  C      -9.365831     -3.173515      2.568382
  C      -8.701680     -2.571006      3.817980
  C      -7.238012     -2.997821      3.933934
  C      -2.948811      3.518689      6.347367
  C      -3.336713      2.048720      6.191719
  C      -2.125670      1.175874      5.920395
  O      -2.587106     -0.192325      5.846235
  C      -1.615562     -1.149657      5.878634
  O      -0.412822     -0.911197      5.885479
  N      -2.204157     -2.386693      6.002859
  C      -1.428861     -3.565991      5.615867
  C      -2.031620     -4.871592      6.199708
  C      -2.565037     -4.665132      7.631175
  C      -1.420074     -4.440630      8.619881
  C      -0.485088     -5.672582      8.711745
  C      -0.723311     -6.661749      7.560554
  C      -0.884594     -5.946908      6.216992
  H      -1.685046      3.575317      3.340527
  H      -0.777455      3.327022      1.833569
  H      -1.500875      1.940279      2.667222
  H      -2.864397      2.620405      0.645661
  H      -3.055353      4.242779      1.315151
  H      -5.079844      2.908247      1.649531
  H      -4.352712      3.346992      3.229997
  H      -4.248685     -0.908960      3.367235
  H      -4.719647     -1.684810      0.565437
  H      -5.005306     -2.729679      1.974864
  H      -3.266895     -3.820195     -0.504241
  H      -3.276792     -2.078680     -0.693764
  H      -1.255555     -3.093418     -1.745615
  H      -0.704625     -3.644647     -0.172336
  H       0.421561     -1.594959     -0.281343
  H      -0.818105     -0.825477     -1.271186
  H      -2.119414     -0.174504      0.557935
  H      -0.532420     -0.131145      1.314370
  H      -0.908949     -2.523198      2.115273
  H      -2.025960     -1.360444      2.820309
  H      -8.755756     -0.204321     10.985037
  H      -8.706043     -1.603083     12.079235
  H     -10.259163     -0.832951     11.692400
  H     -10.058109     -1.576712      9.297281
  H     -10.008054     -2.968158     10.390070
  H      -7.492222     -2.970746     10.255809
  H      -7.559815     -1.601782      9.118215
  H      -8.591017     -4.874111      6.656353
  H      -6.687541     -6.005594      5.636698
  H      -5.767972     -4.479119      5.804464
  H      -8.184142     -6.315705      3.503890
  H      -9.097925     -5.110869      4.384995
  H      -9.655502     -5.229876      1.870994
  H      -8.041244     -4.589287      1.565964
  H      -9.155046     -2.540369      1.692729
  H     -10.459641     -3.176544      2.695317
  H      -9.247488     -2.872948      4.725511
  H      -8.755995     -1.472558      3.783549
  H      -6.749249     -2.476375      4.765570
  H      -6.709232     -2.680406      3.024671
  H      -3.835268      4.141434      6.531410
  H      -2.453677      3.900537      5.442177
  H      -2.256425      3.663023      7.190587
  H      -3.832553      1.689454      7.107047
  H      -4.054081      1.927194      5.365653
  H      -1.378086      1.257935      6.724377
  H      -1.637705      1.447810      4.971822
  H      -3.044049     -2.546399      5.426275
  H      -0.378865     -3.430151      5.892150
  H      -1.519230     -3.686183      4.507647
  H      -3.262793     -3.818098      7.631269
  H      -3.148785     -5.553648      7.923182
  H      -0.849061     -3.556147      8.297307
  H      -1.826140     -4.193611      9.611572
  H      -0.634122     -6.196767      9.668166
  H       0.565763     -5.343358      8.698640
  H      -1.621813     -7.261699      7.777940
  H       0.110599     -7.378426      7.498632
  H      -1.041453     -6.681316      5.413420
  H       0.067323     -5.447984      5.975325
  N      -4.346902     -2.741623      4.376587
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.690294338191
  N      -2.987044     -3.998001      2.078325
  C      -2.149030     -5.060556      1.534565
  C      -2.174430     -6.327396      2.379751
  N      -3.494950     -6.576886      2.950258
  C      -4.618452     -6.729599      2.032717
  C      -5.913302     -6.340166      2.737053
  N      -5.823284     -5.021424      3.378236
  Mo     -4.003071     -4.318391      3.763977
  N      -3.091385     -5.307886      5.249126
  C      -3.595365     -6.672730      5.412565
  C      -3.456644     -7.482671      4.101094
  H      -4.655085     -6.654503      5.711664
  H      -3.060631     -7.192413      6.221169
  H      -4.260461     -8.230569      4.026363
  H      -2.504125     -8.035184      4.095043
  H      -6.716317     -6.359627      1.980691
  H      -6.169834     -7.117175      3.482920
  H      -4.455718     -6.050736      1.184922
  H      -4.714937     -7.759667      1.634536
  H      -1.093074     -4.739980      1.472852
  H      -2.458446     -5.301443      0.502203
  H      -1.496966     -6.202237      3.234491
  H      -1.799804     -7.179748      1.775904
  C      -1.712195      2.999970      2.430995
  C      -2.977262      3.181496      1.596611
  C      -4.262708      2.754429      2.294723
  O      -4.239766      1.380478      2.756127
  C      -4.398135      0.429924      1.783622
  O      -4.536696      0.687164      0.588970
  N      -4.382483     -0.810864      2.329931
  C      -4.324936     -1.996021      1.514027
  C      -2.921206     -2.696361      1.348847
  C      -2.699612     -2.871648     -0.190592
  C      -1.234358     -2.825759     -0.632536
  C      -0.607768     -1.453297     -0.304902
  C      -1.243516     -0.808483      0.944158
  C      -1.749861     -1.867179      1.924495
  C      -9.309829     -1.005770     11.213671
  C      -9.473488     -2.000661     10.065148
  C      -8.135043     -2.350905      9.444212
  O      -8.369476     -3.318651      8.392912
  C      -7.322239     -3.515095      7.535546
  O      -6.235607     -2.960502      7.626637
  N      -7.688292     -4.403116      6.564922
  C      -6.746232     -4.905721      5.588021
  C      -7.041713     -4.542354      4.112330
  C      -8.335742     -5.236784      3.636874
  C      -8.866296     -4.618005      2.343926
  C      -9.365369     -3.178820      2.602370
  C      -8.688763     -2.572831      3.843495
  C      -7.226153     -3.005900      3.950382
  C      -2.993835      3.479701      6.385279
  C      -3.362436      2.007954      6.202411
  C      -2.136331      1.150415      5.950165
  O      -2.581954     -0.220887      5.846897
  C      -1.604648     -1.170610      5.913587
  O      -0.405155     -0.923668      5.978147
  N      -2.185367     -2.413263      5.988888
  C      -1.400163     -3.583580      5.600647
  C      -2.003254     -4.895273      6.167522
  C      -2.532998     -4.703550      7.602089
  C      -1.388657     -4.465029      8.588357
  C      -0.415228     -5.669727      8.652283
  C      -0.662882     -6.671186      7.514746
  C      -0.856232     -5.971104      6.167601
  H      -1.758538      3.573653      3.368693
  H      -0.826951      3.338408      1.874139
  H      -1.555001      1.943374      2.690439
  H      -2.891998      2.627218      0.651283
  H      -3.103885      4.244320      1.328624
  H      -5.123610      2.893668      1.625126
  H      -4.421319      3.331407      3.217063
  H      -4.299323     -0.930204      3.342383
  H      -4.702903     -1.697425      0.529225
  H      -5.018166     -2.739490      1.934418
  H      -3.213311     -3.777779     -0.545453
  H      -3.209790     -2.031975     -0.685295
  H      -1.168784     -3.021809     -1.713735
  H      -0.657126     -3.624728     -0.147070
  H       0.476281     -1.576461     -0.155517
  H      -0.727552     -0.774545     -1.163494
  H      -2.083441     -0.165495      0.640269
  H      -0.520410     -0.148172      1.445667
  H      -0.928464     -2.561382      2.168938
  H      -2.058562     -1.411704      2.875083
  H      -8.847674     -0.069239     10.867395
  H      -8.672306     -1.418145     12.010129
  H     -10.282380     -0.755520     11.658769
  H     -10.129841     -1.580653      9.286628
  H      -9.956033     -2.922246     10.427975
  H      -7.454392     -2.794759     10.189342
  H      -7.639052     -1.467974      9.015820
  H      -8.581986     -4.866893      6.689512
  H      -6.680909     -6.004803      5.671787
  H      -5.760976     -4.477488      5.830887
  H      -8.191659     -6.321252      3.546849
  H      -9.093254     -5.107208      4.427351
  H      -9.669443     -5.237880      1.918782
  H      -8.054937     -4.605828      1.598000
  H      -9.158122     -2.551500      1.721669
  H     -10.458193     -3.175962      2.737523
  H      -9.228808     -2.867375      4.756895
  H      -8.738227     -1.474323      3.803625
  H      -6.728329     -2.481117      4.774431
  H      -6.702851     -2.697472      3.034750
  H      -3.891014      4.091383      6.553997
  H      -2.479839      3.877674      5.497635
  H      -2.324682      3.620643      7.247609
  H      -3.875656      1.632120      7.101385
  H      -4.059934      1.889181      5.358943
  H      -1.408700      1.230176      6.772336
  H      -1.628289      1.438716      5.016770
  H      -3.021214     -2.565098      5.405766
  H      -0.355115     -3.445312      5.894193
  H      -1.476170     -3.692675      4.490926
  H      -3.242184     -3.865811      7.608118
  H      -3.102667     -5.601609      7.892398
  H      -0.846820     -3.557602      8.280463
  H      -1.797279     -4.249566      9.586349
  H      -0.513621     -6.193255      9.615513
  H       0.624575     -5.310393      8.599876
  H      -1.550876     -7.279376      7.752870
  H       0.177956     -7.379050      7.444611
  H      -1.035296     -6.715353      5.377960
  H       0.089694     -5.476784      5.894447
  N      -4.337980     -2.757711      4.343076
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.693033467786
  N      -3.003060     -4.022411      2.041071
  C      -2.188359     -5.093428      1.479972
  C      -2.209108     -6.357127      2.324946
  N      -3.518758     -6.597527      2.924844
  C      -4.661222     -6.748573      2.032385
  C      -5.939153     -6.354869      2.767761
  N      -5.826703     -5.042114      3.411647
  Mo     -3.993452     -4.336560      3.740565
  N      -3.049516     -5.320236      5.212506
  C      -3.567795     -6.678148      5.388410
  C      -3.461915     -7.496492      4.078696
  H      -4.622906     -6.647736      5.706990
  H      -3.021972     -7.197567      6.190547
  H      -4.273904     -8.238071      4.024389
  H      -2.512613     -8.055585      4.053881
  H      -6.758940     -6.367314      2.026766
  H      -6.183543     -7.132418      3.518493
  H      -4.513545     -6.071551      1.178761
  H      -4.769081     -7.778923      1.636659
  H      -1.130882     -4.787083      1.404030
  H      -2.514968     -5.327417      0.452061
  H      -1.514939     -6.234437      3.166402
  H      -1.852238     -7.212087      1.714712
  C      -1.785351      3.022020      2.469027
  C      -3.038375      3.200079      1.615483
  C      -4.326378      2.748887      2.288674
  O      -4.289834      1.373573      2.743415
  C      -4.408483      0.425948      1.762566
  O      -4.520695      0.688201      0.567535
  N      -4.385214     -0.818799      2.298993
  C      -4.320773     -2.001073      1.478062
  C      -2.915994     -2.705119      1.337555
  C      -2.650756     -2.841157     -0.200023
  C      -1.174754     -2.785876     -0.603763
  C      -0.553136     -1.423835     -0.217354
  C      -1.217823     -0.808082      1.030545
  C      -1.755374     -1.894272      1.964775
  C      -9.356466     -0.872600     11.152530
  C      -9.495310     -1.907894     10.035321
  C      -8.154608     -2.219962      9.398271
  O      -8.375335     -3.225569      8.378177
  C      -7.323963     -3.440997      7.530414
  O      -6.241001     -2.874134      7.604252
  N      -7.679527     -4.374043      6.594534
  C      -6.736220     -4.893122      5.630434
  C      -7.034503     -4.550640      4.149265
  C      -8.332082     -5.249230      3.692592
  C      -8.867696     -4.649680      2.393405
  C      -9.361316     -3.206895      2.632940
  C      -8.677671     -2.584288      3.860989
  C      -7.216677     -3.018008      3.965828
  C      -3.058441      3.428446      6.427759
  C      -3.393030      1.953722      6.193183
  C      -2.134835      1.116292      5.982525
  O      -2.553058     -0.257932      5.827499
  C      -1.560168     -1.196987      5.942511
  O      -0.364551     -0.941203      6.077134
  N      -2.136665     -2.443678      5.964082
  C      -1.350608     -3.607031      5.580468
  C      -1.959297     -4.920367      6.129767
  C      -2.486634     -4.735222      7.563692
  C      -1.343753     -4.505741      8.556064
  C      -0.363542     -5.700692      8.608793
  C      -0.613616     -6.701247      7.468133
  C      -0.814999     -5.999556      6.119945
  H      -1.855793      3.578892      3.413321
  H      -0.897345      3.381655      1.934361
  H      -1.616622      1.964608      2.716356
  H      -2.931980      2.659443      0.666327
  H      -3.175292      4.264867      1.358567
  H      -5.178879      2.880890      1.607783
  H      -4.508059      3.317168      3.210910
  H      -4.337494     -0.945466      3.312738
  H      -4.677891     -1.698706      0.486172
  H      -5.030203     -2.738570      1.883563
  H      -3.158623     -3.735249     -0.595817
  H      -3.143025     -1.985029     -0.682747
  H      -1.081459     -2.950278     -1.690320
  H      -0.611367     -3.599595     -0.130598
  H       0.521149     -1.556167     -0.040836
  H      -0.643476     -0.721785     -1.056303
  H      -2.042294     -0.151645      0.721576
  H      -0.505765     -0.163083      1.572137
  H      -0.950813     -2.605308      2.208711
  H      -2.082558     -1.464177      2.919606
  H      -8.945589      0.074790     10.773729
  H      -8.684334     -1.235058     11.945866
  H     -10.330855     -0.651320     11.609190
  H     -10.186475     -1.537978      9.259875
  H      -9.927683     -2.840654     10.431006
  H      -7.438808     -2.615244     10.139831
  H      -7.705672     -1.327364      8.936912
  H      -8.573290     -4.835041      6.726800
  H      -6.670087     -5.990210      5.733028
  H      -5.753769     -4.462200      5.870117
  H      -8.191716     -6.334922      3.618388
  H      -9.084953     -5.105572      4.485497
  H      -9.673491     -5.273881      1.982580
  H      -8.061258     -4.649908      1.641796
  H      -9.156956     -2.594128      1.741254
  H     -10.452560     -3.198941      2.774354
  H      -9.213669     -2.863616      4.781989
  H      -8.725049     -1.487190      3.805045
  H      -6.713715     -2.482643      4.778792
  H      -6.697765     -2.724896      3.041808
  H      -3.977530      4.025307      6.566336
  H      -2.506837      3.849318      5.572548
  H      -2.430990      3.564215      7.326875
  H      -3.944722      1.554737      7.059857
  H      -4.051106      1.838868      5.312579
  H      -1.447292      1.192984      6.842822
  H      -1.582416      1.425465      5.080088
  H      -2.975932     -2.572706      5.372557
  H      -0.310442     -3.474053      5.891886
  H      -1.411532     -3.701067      4.472115
  H      -3.190931     -3.895447      7.570101
  H      -3.058404     -5.632325      7.848758
  H      -0.809757     -3.594368      8.259851
  H      -1.751121     -4.305774      9.553519
  H      -0.449436     -6.226017      9.571220
  H       0.672973     -5.332919      8.551729
  H      -1.500364     -7.313931      7.708420
  H       0.229427     -7.406042      7.393425
  H      -1.003243     -6.744371      5.330903
  H       0.130372     -5.505326      5.839178
  N      -4.311728     -2.764124      4.297488
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.692431153087
  N      -3.035205     -4.010063      2.009503
  C      -2.236033     -5.079998      1.424873
  C      -2.242636     -6.350436      2.260906
  N      -3.537069     -6.597504      2.894451
  C      -4.698758     -6.759512      2.036057
  C      -5.957661     -6.379653      2.810147
  N      -5.837832     -5.072779      3.452187
  Mo     -3.997799     -4.339908      3.720917
  N      -3.005823     -5.320640      5.175906
  C      -3.518241     -6.678133      5.356372
  C      -3.443140     -7.495168      4.047574
  H      -4.563696     -6.652886      5.698263
  H      -2.951650     -7.194005      6.146971
  H      -4.254531     -8.238509      4.013743
  H      -2.491498     -8.050649      3.998914
  H      -6.792320     -6.396396      2.089994
  H      -6.177418     -7.160866      3.567017
  H      -4.576629     -6.080889      1.176518
  H      -4.807117     -7.789581      1.644268
  H      -1.177571     -4.781084      1.333901
  H      -2.581905     -5.298204      0.399620
  H      -1.528380     -6.229952      3.086818
  H      -1.899931     -7.203734      1.640634
  C      -1.806551      3.042871      2.496399
  C      -3.055984      3.226402      1.624168
  C      -4.355205      2.764616      2.285482
  O      -4.314092      1.389918      2.737383
  C      -4.406932      0.449952      1.747160
  O      -4.487700      0.721681      0.549184
  N      -4.390841     -0.795828      2.277457
  C      -4.333895     -1.971420      1.444514
  C      -2.937153     -2.689630      1.324263
  C      -2.630572     -2.803485     -0.199186
  C      -1.136474     -2.758501     -0.556204
  C      -0.514197     -1.418959     -0.134440
  C      -1.220168     -0.814585      1.092083
  C      -1.792282     -1.902640      1.988164
  C      -9.405925     -0.746776     11.078734
  C      -9.519619     -1.818730      9.994766
  C      -8.185672     -2.110248      9.343361
  O      -8.395446     -3.148600      8.357860
  C      -7.344758     -3.377857      7.515440
  O      -6.262695     -2.805709      7.562186
  N      -7.695067     -4.351041      6.623127
  C      -6.743441     -4.889283      5.684838
  C      -7.040290     -4.583158      4.193188
  C      -8.333483     -5.300621      3.756902
  C      -8.877185     -4.732207      2.447696
  C      -9.377145     -3.288777      2.657940
  C      -8.694521     -2.635342      3.869032
  C      -7.232652     -3.058003      3.978272
  C      -3.042694      3.354607      6.469969
  C      -3.374386      1.894095      6.211374
  C      -2.118778      1.081184      6.007392
  O      -2.526849     -0.289015      5.828005
  C      -1.542547     -1.216480      5.970877
  O      -0.397006     -0.954488      6.130855
  N      -2.091765     -2.460973      5.945279
  C      -1.302756     -3.613337      5.575906
  C      -1.915193     -4.932105      6.095039
  C      -2.456020     -4.765418      7.527414
  C      -1.325324     -4.541426      8.537590
  C      -0.330715     -5.723783      8.576357
  C      -0.561402     -6.714825      7.420942
  C      -0.764177     -6.002427      6.077736
  H      -1.891598      3.584814      3.450854
  H      -0.907445      3.414966      1.978157
  H      -1.637825      1.984693      2.732266
  H      -2.937560      2.695327      0.666829
  H      -3.195753      4.291936      1.374134
  H      -5.208907      2.894849      1.594576
  H      -4.551036      3.328963      3.214514
  H      -4.371550     -0.939206      3.302330
  H      -4.668835     -1.657578      0.449291
  H      -5.064201     -2.700299      1.827724
  H      -3.131700     -3.680930     -0.620081
  H      -3.104675     -1.933960     -0.681959
  H      -1.009117     -2.904755     -1.636454
  H      -0.588227     -3.582883     -0.078587
  H       0.557280     -1.571654      0.081580
  H      -0.564743     -0.702810     -0.965874
  H      -2.031270     -0.143520      0.766436
  H      -0.522699     -0.189214      1.663619
  H      -0.999667     -2.626442      2.242594
  H      -2.149854     -1.487481      2.935741
  H      -9.039279      0.197893     10.666547
  H      -8.713391     -1.058498     11.867051
  H     -10.375627     -0.543361     11.547764
  H     -10.229697     -1.498424      9.224416
  H      -9.909849     -2.748721     10.422403
  H      -7.452467     -2.458749     10.078561
  H      -7.773176     -1.225088      8.851130
  H      -8.586858     -4.812835      6.765132
  H      -6.663821     -5.982582      5.818386
  H      -5.773208     -4.442477      5.928069
  H      -8.187367     -6.385815      3.704665
  H      -9.084164     -5.145673      4.549499
  H      -9.679329     -5.369259      2.053037
  H      -8.074618     -4.742371      1.692070
  H      -9.178895     -2.695804      1.751517
  H     -10.467050     -3.282760      2.803322
  H      -9.226987     -2.896229      4.797809
  H      -8.748177     -1.540937      3.788784
  H      -6.729784     -2.503177      4.777015
  H      -6.718508     -2.783347      3.044913
  H      -3.954604      3.936144      6.611587
  H      -2.483077      3.801330      5.633246
  H      -2.430213      3.468608      7.365692
  H      -3.935322      1.469120      7.058508
  H      -4.017086      1.794732      5.331755
  H      -1.450330      1.149539      6.872912
  H      -1.550520      1.414688      5.124256
  H      -2.944596     -2.556394      5.343834
  H      -0.267804     -3.486251      5.913010
  H      -1.332096     -3.688117      4.473807
  H      -3.164927     -3.928359      7.538602
  H      -3.024859     -5.671599      7.794112
  H      -0.799196     -3.617669      8.264189
  H      -1.746798     -4.364244      9.534758
  H      -0.416564     -6.262937      9.529042
  H       0.701498     -5.342821      8.533664
  H      -1.444627     -7.340119      7.649068
  H       0.290384     -7.409571      7.342842
  H      -0.942281     -6.740401      5.281630
  H       0.175982     -5.495162      5.806029
  N      -4.312504     -2.752744      4.255729
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.691798873972
  N      -3.054651     -3.994411      1.998786
  C      -2.259499     -5.061335      1.395697
  C      -2.254537     -6.341805      2.227555
  N      -3.539722     -6.597506      2.880503
  C      -4.710404     -6.775094      2.041446
  C      -5.959759     -6.409037      2.829334
  N      -5.845431     -5.099416      3.469127
  Mo     -4.008112     -4.339168      3.715615
  N      -2.990690     -5.320811      5.163884
  C      -3.489755     -6.687367      5.340419
  C      -3.421508     -7.498372      4.032425
  H      -4.528672     -6.675122      5.691308
  H      -2.912612     -7.202856      6.122739
  H      -4.225130     -8.247143      4.005148
  H      -2.467484     -8.046063      3.973161
  H      -6.793473     -6.435708      2.119264
  H      -6.165857     -7.193964      3.584978
  H      -4.604186     -6.096270      1.181350
  H      -4.811297     -7.805751      1.653208
  H      -1.197368     -4.760697      1.289573
  H      -2.622837     -5.270193      0.370102
  H      -1.526468     -6.221129      3.043234
  H      -1.920316     -7.195382      1.602567
  C      -1.825201      3.076771      2.470367
  C      -3.075055      3.262282      1.605726
  C      -4.368681      2.790501      2.272656
  O      -4.318120      1.413590      2.718572
  C      -4.408130      0.473264      1.728241
  O      -4.481407      0.746206      0.533703
  N      -4.390488     -0.770181      2.265204
  C      -4.344615     -1.943072      1.426248
  C      -2.951723     -2.672493      1.316021
  C      -2.618899     -2.779713     -0.204926
  C      -1.105159     -2.740734     -0.528766
  C      -0.470047     -1.412446     -0.095460
  C      -1.211733     -0.812588      1.117670
  C      -1.811221     -1.895520      2.003042
  C      -9.377165     -0.691098     11.055475
  C      -9.513403     -1.787653      9.994535
  C      -8.190522     -2.064327      9.311615
  O      -8.412497     -3.123395      8.351012
  C      -7.368576     -3.364422      7.503771
  O      -6.286479     -2.794861      7.528202
  N      -7.723266     -4.345515      6.634745
  C      -6.765594     -4.894012      5.711706
  C      -7.054361     -4.608608      4.211366
  C      -8.353307     -5.332315      3.785030
  C      -8.903362     -4.774982      2.470544
  C      -9.401606     -3.323085      2.664168
  C      -8.712958     -2.653748      3.865814
  C      -7.247277     -3.079924      3.979265
  C      -3.034257      3.317713      6.458007
  C      -3.366678      1.868558      6.203723
  C      -2.117459      1.061760      6.031144
  O      -2.517186     -0.302490      5.837343
  C      -1.534591     -1.225799      6.008403
  O      -0.330350     -0.941032      6.279777
  N      -2.078559     -2.469439      5.948354
  C      -1.281949     -3.615021      5.598722
  C      -1.899327     -4.942247      6.092360
  C      -2.459116     -4.802604      7.528544
  C      -1.342760     -4.579361      8.554325
  C      -0.326132     -5.756294      8.568739
  C      -0.536344     -6.730881      7.398785
  C      -0.741257     -6.003968      6.067810
  H      -1.914942      3.611092      3.433318
  H      -0.923970      3.459427      1.955313
  H      -1.656572      2.013669      2.692448
  H      -2.956836      2.736770      0.642168
  H      -3.217838      4.329038      1.365613
  H      -5.228458      2.917608      1.591765
  H      -4.560683      3.353473      3.204933
  H      -4.364018     -0.917617      3.284545
  H      -4.670410     -1.621732      0.430918
  H      -5.085997     -2.666412      1.795845
  H      -3.116772     -3.651527     -0.636692
  H      -3.084074     -1.905044     -0.700841
  H      -0.956869     -2.882310     -1.605660
  H      -0.567723     -3.574673     -0.032959
  H       0.612883     -1.577511      0.156201
  H      -0.489474     -0.685957     -0.940791
  H      -2.021504     -0.134532      0.771384
  H      -0.521120     -0.196873      1.705744
  H      -1.015269     -2.619835      2.271192
  H      -2.197599     -1.488524      2.950827
  H      -9.034310      0.258293     10.600991
  H      -8.652578     -0.971889     11.839232
  H     -10.338786     -0.500789     11.552155
  H     -10.252016     -1.496645      9.229706
  H      -9.881211     -2.721714     10.460570
  H      -7.434415     -2.385969     10.040106
  H      -7.798653     -1.180214      8.786556
  H      -8.614671     -4.803580      6.782140
  H      -6.679940     -5.984375      5.861985
  H      -5.804237     -4.435857      5.963939
  H      -8.209427     -6.420784      3.744827
  H      -9.102867     -5.168038      4.577007
  H      -9.710689     -5.417457      2.083839
  H      -8.101638     -4.794172      1.712684
  H      -9.203973     -2.740208      1.749639
  H     -10.495084     -3.312869      2.811220
  H      -9.246241     -2.902260      4.798185
  H      -8.764814     -1.557066      3.771524
  H      -6.740091     -2.513868      4.771583
  H      -6.732395     -2.817427      3.042804
  H      -3.937425      3.898886      6.581343
  H      -2.459382      3.759514      5.634002
  H      -2.441311      3.427644      7.353916
  H      -3.942935      1.445350      7.035846
  H      -3.988067      1.770275      5.322207
  H      -1.474579      1.130352      6.906928
  H      -1.526938      1.399310      5.167973
  H      -2.939276     -2.534374      5.333276
  H      -0.248967     -3.488268      5.958867
  H      -1.278157     -3.680219      4.497253
  H      -3.179716     -3.970089      7.552904
  H      -3.021371     -5.724493      7.772981
  H      -0.823919     -3.628569      8.307145
  H      -1.787240     -4.429684      9.560731
  H      -0.410843     -6.320490      9.510672
  H       0.703028     -5.363572      8.537540
  H      -1.412590     -7.366552      7.614061
  H       0.323233     -7.416024      7.314078
  H      -0.907433     -6.731416      5.263746
  H       0.193027     -5.486410      5.808059
  N      -4.330857     -2.741555      4.235615
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.694061870546
  N      -3.036169     -4.029253      2.001757
  C      -2.254612     -5.105494      1.387945
  C      -2.252781     -6.385368      2.216335
  N      -3.534528     -6.627187      2.874151
  C      -4.711782     -6.789983      2.032144
  C      -5.956037     -6.411092      2.821543
  N      -5.826243     -5.098761      3.477215
  Mo     -3.986593     -4.364956      3.723189
  N      -2.973334     -5.357257      5.162678
  C      -3.487138     -6.723949      5.334265
  C      -3.424773     -7.531855      4.021928
  H      -4.530180     -6.700161      5.686260
  H      -2.916216     -7.252579      6.111121
  H      -4.234226     -8.271638      3.994081
  H      -2.477577     -8.088379      3.957730
  H      -6.795537     -6.423584      2.109635
  H      -6.167001     -7.200534      3.568084
  H      -4.603233     -6.109822      1.178775
  H      -4.822619     -7.820839      1.635916
  H      -1.191374     -4.814198      1.275146
  H      -2.625699     -5.312827      0.364466
  H      -1.519652     -6.275845      3.026387
  H      -1.930703     -7.238652      1.585231
  C      -1.835011      3.072855      2.500473
  C      -3.063716      3.255959      1.630255
  C      -4.347556      2.782944      2.275185
  O      -4.305417      1.404556      2.721972
  C      -4.387621      0.458638      1.738961
  O      -4.458263      0.723315      0.541028
  N      -4.366263     -0.787836      2.275619
  C      -4.320673     -1.959393      1.439997
  C      -2.926019     -2.685822      1.322935
  C      -2.606629     -2.777660     -0.214365
  C      -1.118867     -2.722529     -0.569055
  C      -0.483351     -1.377104     -0.120551
  C      -1.191683     -0.793850      1.123462
  C      -1.771213     -1.900200      2.011982
  C      -9.382480     -0.628242     11.036725
  C      -9.518399     -1.734231      9.986394
  C      -8.192686     -2.018133      9.309839
  O      -8.407471     -3.095332      8.360685
  C      -7.354813     -3.358064      7.521947
  O      -6.277837     -2.779848      7.550940
  N      -7.701447     -4.344127      6.650208
  C      -6.746025     -4.897730      5.718977
  C      -7.033412     -4.594428      4.221734
  C      -8.346898     -5.295400      3.789841
  C      -8.895915     -4.717151      2.481166
  C      -9.376131     -3.258559      2.688819
  C      -8.672601     -2.609795      3.896187
  C      -7.208959     -3.056659      4.003824
  C      -3.250769      3.406327      6.420837
  C      -3.496280      1.880470      6.179433
  C      -2.191251      1.088792      6.041033
  O      -2.528151     -0.331170      5.858274
  C      -1.520071     -1.252419      6.032307
  O      -0.335229     -0.961987      6.292615
  N      -2.056323     -2.508064      5.962381
  C      -1.253371     -3.654287      5.601527
  C      -1.875894     -4.986557      6.095067
  C      -2.419664     -4.843251      7.536014
  C      -1.290988     -4.631772      8.544905
  C      -0.286729     -5.819609      8.553477
  C      -0.522633     -6.791086      7.392060
  C      -0.730766     -6.063960      6.063084
  H      -1.939548      3.610138      3.455467
  H      -0.942279      3.455862      1.996977
  H      -1.662450      2.006722      2.728750
  H      -2.935062      2.732912      0.676901
  H      -3.204845      4.323978      1.389627
  H      -5.187935      2.909861      1.593650
  H      -4.544684      3.341607      3.190351
  H      -4.338465     -0.925340      3.266548
  H      -4.650239     -1.636087      0.446753
  H      -5.060125     -2.684772      1.809255
  H      -3.109234     -3.656856     -0.660144
  H      -3.075612     -1.902450     -0.689504
  H      -0.999375     -2.853790     -1.657125
  H      -0.574752     -3.560717     -0.102036
  H       0.587629     -1.529978      0.096941
  H      -0.529558     -0.642780     -0.948894
  H      -2.001461     -0.122359      0.803492
  H      -0.492045     -0.171916      1.707590
  H      -0.976528     -2.624039      2.257659
  H      -2.136572     -1.498639      2.975253
  H      -9.037782      0.316248     10.576075
  H      -8.659613     -0.903204     11.823567
  H     -10.345234     -0.433467     11.529098
  H     -10.257303     -1.451017      9.216115
  H      -9.887813     -2.663816     10.461681
  H      -7.433036     -2.330674     10.048205
  H      -7.801595     -1.135350      8.773572
  H      -8.596395     -4.793644      6.794281
  H      -6.674474     -5.989150      5.859736
  H      -5.775693     -4.450430      5.971766
  H      -8.217780     -6.386607      3.740352
  H      -9.092492     -5.127478      4.583766
  H      -9.715112     -5.346685      2.090088
  H      -8.097174     -4.739636      1.721777
  H      -9.174615     -2.668342      1.780170
  H     -10.470414     -3.237100      2.837984
  H      -9.205966     -2.861288      4.826499
  H      -8.711172     -1.509887      3.812723
  H      -6.692545     -2.503619      4.801886
  H      -6.693006     -2.791289      3.071713
  H      -4.205263      3.968670      6.512340
  H      -2.690013      3.861031      5.585412
  H      -2.658177      3.580978      7.363869
  H      -4.062155      1.444785      7.024395
  H      -4.115683      1.726589      5.256906
  H      -1.542908      1.202628      6.947264
  H      -1.614290      1.437563      5.165569
  H      -2.904193     -2.582537      5.360759
  H      -0.223420     -3.523433      5.958710
  H      -1.251752     -3.717403      4.492530
  H      -3.129548     -4.003517      7.563790
  H      -2.987399     -5.754524      7.790600
  H      -0.768255     -3.689192      8.289051
  H      -1.718932     -4.475702      9.553157
  H      -0.365027     -6.379963      9.500497
  H       0.745686     -5.440854      8.507287
  H      -1.400996     -7.412746      7.617864
  H       0.326231     -7.486389      7.301679
  H      -0.915479     -6.790751      5.260299
  H       0.210160     -5.561246      5.794826
  N      -4.296331     -2.788815      4.268561
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.695471725170
  N      -3.035276     -4.041503      1.985852
  C      -2.263845     -5.122966      1.374787
  C      -2.259929     -6.398653      2.204316
  N      -3.537617     -6.635171      2.869021
  C      -4.722649     -6.802372      2.031776
  C      -5.962455     -6.420211      2.832477
  N      -5.821497     -5.108284      3.481126
  Mo     -3.979556     -4.371118      3.711374
  N      -2.961844     -5.349785      5.152177
  C      -3.481461     -6.713478      5.335923
  C      -3.424839     -7.532947      4.024336
  H      -4.527371     -6.681670      5.694872
  H      -2.910353     -7.239550      6.114896
  H      -4.238892     -8.275049      4.005599
  H      -2.477723     -8.091295      3.959126
  H      -6.818265     -6.431536      2.127375
  H      -6.168770     -7.204881      3.585925
  H      -4.620946     -6.125376      1.171475
  H      -4.838957     -7.835623      1.641031
  H      -1.205955     -4.835523      1.261139
  H      -2.634607     -5.333340      0.357216
  H      -1.523496     -6.290654      3.011214
  H      -1.941395     -7.252493      1.571668
  C      -1.888580      3.054997      2.572033
  C      -3.103304      3.240639      1.664895
  C      -4.415459      2.769192      2.276003
  O      -4.376905      1.393728      2.727109
  C      -4.423916      0.449442      1.729437
  O      -4.479469      0.709814      0.515844
  N      -4.396929     -0.797693      2.259398
  C      -4.320841     -1.973172      1.426481
  C      -2.920826     -2.693960      1.318595
  C      -2.591164     -2.770355     -0.212974
  C      -1.122051     -2.702572     -0.573669
  C      -0.516518     -1.356225     -0.100513
  C      -1.217504     -0.788333      1.148836
  C      -1.779777     -1.909443      2.016283
  C      -9.449937     -0.570132     10.992480
  C      -9.559114     -1.679419      9.946049
  C      -8.221941     -1.953002      9.282439
  O      -8.417718     -3.041311      8.338911
  C      -7.358810     -3.307128      7.507976
  O      -6.289199     -2.706399      7.538734
  N      -7.692766     -4.326463      6.643443
  C      -6.730847     -4.892083      5.718582
  C      -7.022130     -4.601124      4.221973
  C      -8.323562     -5.310359      3.796060
  C      -8.876729     -4.749368      2.487056
  C      -9.367964     -3.303071      2.690485
  C      -8.670600     -2.644095      3.891578
  C      -7.209881     -3.073596      3.996044
  C      -3.123595      3.311439      6.521212
  C      -3.411453      1.856839      6.212644
  C      -2.128771      1.044301      6.073384
  O      -2.508637     -0.313823      5.834284
  C      -1.520752     -1.242666      6.007341
  O      -0.364200     -0.963759      6.242872
  N      -2.056232     -2.503112      5.933753
  C      -1.243921     -3.650605      5.573410
  C      -1.865158     -4.972529      6.077669
  C      -2.390259     -4.799531      7.509868
  C      -1.249329     -4.586139      8.498829
  C      -0.261720     -5.772940      8.532083
  C      -0.521220     -6.764740      7.394462
  C      -0.731319     -6.060220      6.051700
  H      -2.009880      3.586311      3.522924
  H      -0.983221      3.436187      2.089712
  H      -1.720175      1.993810      2.803947
  H      -2.950762      2.719778      0.713997
  H      -3.237797      4.308293      1.417461
  H      -5.242504      2.894669      1.558463
  H      -4.646581      3.327173      3.194191
  H      -4.395487     -0.932020      3.287351
  H      -4.638369     -1.655165      0.425478
  H      -5.057854     -2.699327      1.789991
  H      -3.082995     -3.646624     -0.673716
  H      -3.061697     -1.898079     -0.667713
  H      -1.004439     -2.819125     -1.662976
  H      -0.571079     -3.530119     -0.136058
  H       0.530914     -1.499251      0.097403
  H      -0.579098     -0.626520     -0.896030
  H      -2.024134     -0.127426      0.846918
  H      -0.529088     -0.163701      1.739865
  H      -0.992201     -2.633440      2.250912
  H      -2.137394     -1.514706      2.972409
  H      -9.117594      0.375899     10.546163
  H      -8.728212     -0.841187     11.777988
  H     -10.420434     -0.386409     11.474436
  H     -10.299144     -1.403629      9.173696
  H      -9.916948     -2.609637     10.413940
  H      -7.455324     -2.257049     10.024688
  H      -7.842574     -1.064389      8.749065
  H      -8.588229     -4.782707      6.789234
  H      -6.655397     -5.983257      5.869740
  H      -5.759092     -4.442929      5.967244
  H      -8.184418     -6.396707      3.752777
  H      -9.068039     -5.143306      4.590377
  H      -9.685188     -5.385238      2.103494
  H      -8.082861     -4.767881      1.725430
  H      -9.175750     -2.718641      1.779378
  H     -10.455209     -3.291453      2.843515
  H      -9.196996     -2.894473      4.824485
  H      -8.720345     -1.550658      3.803469
  H      -6.699887     -2.515615      4.787798
  H      -6.700901     -2.809287      3.060555
  H      -4.064402      3.891408      6.609484
  H      -2.511141      3.761500      5.730347
  H      -2.572894      3.422764      7.466779
  H      -4.031768      1.428274      7.011980
  H      -3.989786      1.765852      5.281888
  H      -1.519312      1.093013      6.980671
  H      -1.503608      1.391880      5.236388
  H      -2.892240     -2.593579      5.343801
  H      -0.220940     -3.512955      5.928571
  H      -1.239771     -3.724651      4.466768
  H      -3.087279     -3.955222      7.519985
  H      -2.962049     -5.689201      7.789343
  H      -0.725964     -3.674896      8.220552
  H      -1.654728     -4.405114      9.490271
  H      -0.334289     -6.303431      9.490827
  H       0.772325     -5.405123      8.468381
  H      -1.404816     -7.372791      7.638358
  H       0.319006     -7.470005      7.312936
  H      -0.931764     -6.799054      5.259652
  H       0.215997     -5.571551      5.766280
  N      -4.289069     -2.803349      4.255066
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.695924183174
  N      -3.063505     -4.012323      1.977955
  C      -2.296492     -5.088243      1.354852
  C      -2.279593     -6.368306      2.180727
  N      -3.548788     -6.613073      2.862298
  C      -4.741885     -6.793572      2.044267
  C      -5.975489     -6.420007      2.860011
  N      -5.838428     -5.108693      3.500029
  Mo     -3.998494     -4.350126      3.707682
  N      -2.959611     -5.324376      5.142597
  C      -3.466804     -6.691852      5.326163
  C      -3.415358     -7.509911      4.016224
  H      -4.507264     -6.669066      5.690246
  H      -2.886708     -7.213795      6.101997
  H      -4.223322     -8.259072      4.004734
  H      -2.463803     -8.060625      3.942284
  H      -6.833731     -6.440610      2.166189
  H      -6.170100     -7.203736      3.618348
  H      -4.655375     -6.117092      1.179035
  H      -4.852731     -7.826953      1.658885
  H      -1.238931     -4.796822      1.227973
  H      -2.681249     -5.294059      0.340091
  H      -1.531735     -6.257906      2.978930
  H      -1.966352     -7.220299      1.542761
  C      -1.838150      3.070689      2.496818
  C      -3.067636      3.262725      1.599215
  C      -4.381646      2.797731      2.233693
  O      -4.342057      1.422638      2.686819
  C      -4.427773      0.480998      1.710934
  O      -4.527624      0.755753      0.543000
  N      -4.388281     -0.764951      2.242332
  C      -4.335212     -1.938028      1.406645
  C      -2.943280     -2.677739      1.309773
  C      -2.590804     -2.759374     -0.208944
  C      -1.079817     -2.717914     -0.519365
  C      -0.442067     -1.394727     -0.052144
  C      -1.184894     -0.812933      1.163009
  C      -1.800005     -1.920018      2.023477
  C      -9.440861     -0.661619     11.031643
  C      -9.553528     -1.748229      9.983520
  C      -8.229696     -2.016677      9.295725
  O      -8.434048     -3.073771      8.348356
  C      -7.379679     -3.320889      7.516453
  O      -6.304527     -2.736188      7.545645
  N      -7.718171     -4.322214      6.660002
  C      -6.755504     -4.881139      5.739750
  C      -7.042183     -4.603381      4.238697
  C      -8.339746     -5.323652      3.820127
  C      -8.897431     -4.775941      2.508020
  C      -9.394523     -3.329198      2.699777
  C      -8.698640     -2.655514      3.893166
  C      -7.236142     -3.078643      4.000215
  C      -3.092211      3.327226      6.460760
  C      -3.396662      1.867889      6.179985
  C      -2.126511      1.054793      6.061676
  O      -2.511188     -0.309510      5.841037
  C      -1.525164     -1.232376      6.034337
  O      -0.379947     -0.956320      6.293029
  N      -2.053921     -2.484181      5.939858
  C      -1.241537     -3.626313      5.592506
  C      -1.866699     -4.953102      6.074215
  C      -2.414156     -4.812774      7.509844
  C      -1.290457     -4.602259      8.530018
  C      -0.284811     -5.779738      8.540826
  C      -0.515727     -6.754363      7.373419
  C      -0.722282     -6.027406      6.039360
  H      -1.949073      3.603744      3.454278
  H      -0.923990      3.448797      2.006329
  H      -1.677865      2.010045      2.723567
  H      -2.927656      2.735297      0.640450
  H      -3.198433      4.329655      1.355333
  H      -5.226426      2.922729      1.529603
  H      -4.595959      3.366035      3.159023
  H      -4.369391     -0.901435      3.258577
  H      -4.644675     -1.610589      0.407146
  H      -5.087057     -2.657353      1.762759
  H      -3.088156     -3.622716     -0.665288
  H      -3.044657     -1.872646     -0.693960
  H      -0.926295     -2.836452     -1.603038
  H      -0.550259     -3.562768     -0.039798
  H       0.630296     -1.571371      0.206865
  H      -0.450415     -0.653199     -0.880371
  H      -1.986122     -0.123250      0.819735
  H      -0.491646     -0.209976      1.772035
  H      -1.015900     -2.659423      2.282686
  H      -2.177786     -1.530589      2.969515
  H      -9.116814      0.275034     10.587504
  H      -8.719667     -0.931565     11.796913
  H     -10.402669     -0.482889     11.531073
  H     -10.289341     -1.469195      9.234631
  H      -9.905551     -2.667850     10.444351
  H      -7.470376     -2.326871     10.009645
  H      -7.853402     -1.140870      8.771595
  H      -8.612869     -4.777601      6.807090
  H      -6.673712     -5.970690      5.897088
  H      -5.793525     -4.421728      5.995752
  H      -8.195891     -6.410087      3.785492
  H      -9.084624     -5.153600      4.614320
  H      -9.703157     -5.419156      2.131354
  H      -8.103335     -4.796883      1.744796
  H      -9.205247     -2.751663      1.782677
  H     -10.482572     -3.320174      2.853929
  H      -9.224292     -2.899348      4.829328
  H      -8.752429     -1.562825      3.794680
  H      -6.727410     -2.511259      4.785857
  H      -6.727170     -2.820679      3.060546
  H      -4.013405      3.911716      6.542829
  H      -2.483722      3.770452      5.657230
  H      -2.540044      3.441340      7.397694
  H      -4.009654      1.444699      6.992362
  H      -3.977525      1.764743      5.256093
  H      -1.522010      1.117431      6.973361
  H      -1.500879      1.394073      5.219110
  H      -2.900818     -2.549342      5.338293
  H      -0.221230     -3.492620      5.971381
  H      -1.210227     -3.692278      4.488682
  H      -3.122998     -3.975529      7.531581
  H      -2.983848     -5.723648      7.759797
  H      -0.769681     -3.663010      8.286892
  H      -1.722632     -4.455383      9.530841
  H      -0.361919     -6.336971      9.486197
  H       0.746076     -5.392524      8.497599
  H      -1.397497     -7.383112      7.595569
  H       0.336106     -7.447545      7.285828
  H      -0.907505     -6.754872      5.234063
  H       0.219933     -5.521897      5.768465
  N      -4.313632     -2.765719      4.238671
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.695734694023
  N      -3.070980     -4.010059      1.970370
  C      -2.304526     -5.079404      1.330403
  C      -2.271688     -6.366211      2.155246
  N      -3.534827     -6.618349      2.850422
  C      -4.730073     -6.800970      2.040691
  C      -5.962262     -6.437313      2.860231
  N      -5.835493     -5.125577      3.508376
  Mo     -3.995416     -4.358896      3.707496
  N      -2.940959     -5.338328      5.135274
  C      -3.440610     -6.710154      5.311433
  C      -3.389744     -7.518861      4.000013
  H      -4.476383     -6.695210      5.675332
  H      -2.856583     -7.235311      6.081281
  H      -4.190523     -8.270588      3.989092
  H      -2.435820     -8.063300      3.919241
  H      -6.814300     -6.460882      2.170343
  H      -6.148302     -7.228512      3.614285
  H      -4.653266     -6.120304      1.179448
  H      -4.832515     -7.832312      1.652433
  H      -1.245486     -4.780715      1.187550
  H      -2.704750     -5.281748      0.316531
  H      -1.512253     -6.256632      2.943610
  H      -1.965028     -7.215452      1.510552
  C      -1.825875      3.054117      2.566601
  C      -3.033022      3.256905      1.641004
  C      -4.362683      2.798376      2.247725
  O      -4.350016      1.422793      2.700357
  C      -4.403135      0.481128      1.700902
  O      -4.434020      0.749233      0.489029
  N      -4.391964     -0.764266      2.236040
  C      -4.342212     -1.937216      1.400339
  C      -2.952793     -2.677121      1.301867
  C      -2.604244     -2.771425     -0.214509
  C      -1.095907     -2.721448     -0.528107
  C      -0.470045     -1.393883     -0.073035
  C      -1.211611     -0.810901      1.145567
  C      -1.815271     -1.912777      2.008231
  C      -9.421331     -0.529056     10.967427
  C      -9.550227     -1.700709      9.959882
  C      -8.227933     -1.953879      9.260343
  O      -8.434742     -3.074193      8.351910
  C      -7.382627     -3.337571      7.520451
  O      -6.317617     -2.735950      7.530622
  N      -7.718086     -4.346929      6.678255
  C      -6.755965     -4.898876      5.753974
  C      -7.042690     -4.618686      4.251492
  C      -8.350010     -5.334268      3.837286
  C      -8.912071     -4.779320      2.526572
  C      -9.400536     -3.324603      2.719312
  C      -8.694213     -2.654326      3.910805
  C      -7.230580     -3.088924      4.013551
  C      -3.194179      3.344251      6.489487
  C      -3.462378      1.856140      6.192146
  C      -2.171226      1.066561      6.089252
  O      -2.517061     -0.328330      5.852874
  C      -1.515007     -1.243234      6.055822
  O      -0.346376     -0.956354      6.355511
  N      -2.042647     -2.493243      5.946414
  C      -1.226292     -3.631631      5.602709
  C      -1.847740     -4.969556      6.071645
  C      -2.403461     -4.856994      7.516145
  C      -1.284398     -4.646932      8.543835
  C      -0.259150     -5.821149      8.527355
  C      -0.476459     -6.778234      7.342870
  C      -0.692194     -6.032848      6.022617
  H      -1.953126      3.589993      3.526231
  H      -0.896828      3.427505      2.093754
  H      -1.682472      1.989551      2.797860
  H      -2.878202      2.730659      0.681293
  H      -3.148780      4.325624      1.394630
  H      -5.189718      2.931391      1.526380
  H      -4.591008      3.364455      3.169065
  H      -4.380809     -0.906265      3.251012
  H      -4.655547     -1.613547      0.403879
  H      -5.091396     -2.655525      1.755986
  H      -3.090722     -3.638871     -0.664342
  H      -3.065632     -1.893276     -0.701592
  H      -0.943935     -2.851968     -1.605885
  H      -0.562327     -3.563602     -0.043440
  H       0.608879     -1.560959      0.180439
  H      -0.486072     -0.656318     -0.906901
  H      -2.017129     -0.125477      0.806999
  H      -0.525622     -0.202275      1.745001
  H      -1.024594     -2.645913      2.258720
  H      -2.196382     -1.523274      2.963162
  H      -9.131409      0.429361     10.450071
  H      -8.648475     -0.739767     11.760398
  H     -10.381546     -0.360350     11.476602
  H     -10.334018     -1.476336      9.187818
  H      -9.868987     -2.641390     10.486519
  H      -7.427802     -2.212058      9.993959
  H      -7.885859     -1.065715      8.679220
  H      -8.610333     -4.802960      6.829504
  H      -6.676638     -5.988661      5.907848
  H      -5.794882     -4.437556      6.011756
  H      -8.214103     -6.423543      3.801652
  H      -9.090594     -5.159918      4.634494
  H      -9.726840     -5.419171      2.151242
  H      -8.120137     -4.805173      1.759771
  H      -9.210585     -2.746913      1.800727
  H     -10.491670     -3.307911      2.877333
  H      -9.219245     -2.894260      4.848975
  H      -8.740477     -1.557920      3.811961
  H      -6.714104     -2.522811      4.800048
  H      -6.722315     -2.834198      3.072255
  H      -4.126252      3.910664      6.564916
  H      -2.586878      3.814088      5.695668
  H      -2.649134      3.467466      7.441094
  H      -4.073724      1.406839      6.995319
  H      -4.032839      1.743422      5.253300
  H      -1.573627      1.147867      7.020453
  H      -1.547192      1.430072      5.254150
  H      -2.894821     -2.546995      5.338879
  H      -0.205847     -3.495430      5.993217
  H      -1.181023     -3.693843      4.496377
  H      -3.123950     -4.024194      7.555492
  H      -2.967050     -5.785699      7.748357
  H      -0.769282     -3.681521      8.318362
  H      -1.728379     -4.522722      9.559722
  H      -0.329138     -6.402952      9.464191
  H       0.768751     -5.420729      8.488528
  H      -1.350595     -7.420225      7.555915
  H       0.383378     -7.461565      7.242063
  H      -0.870274     -6.750433      5.210723
  H       0.241583     -5.515889      5.756732
  N      -4.314064     -2.768987      4.238024
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.696030434674
  N      -3.053887     -4.048229      1.967264
  C      -2.299171     -5.130674      1.331384
  C      -2.274735     -6.411886      2.159581
  N      -3.536631     -6.649115      2.855268
  C      -4.732828     -6.827433      2.042073
  C      -5.962083     -6.450053      2.856287
  N      -5.822230     -5.133858      3.503974
  Mo     -3.981916     -4.381475      3.706260
  N      -2.938154     -5.356386      5.137806
  C      -3.450261     -6.726945      5.321027
  C      -3.400658     -7.543598      4.010960
  H      -4.490023     -6.701015      5.685214
  H      -2.872567     -7.255298      6.092511
  H      -4.205399     -8.290834      4.003061
  H      -2.450951     -8.093583      3.933737
  H      -6.818001     -6.468441      2.165018
  H      -6.154590     -7.237254      3.610846
  H      -4.650789     -6.153244      1.180392
  H      -4.843458     -7.861969      1.657457
  H      -1.241387     -4.842545      1.189023
  H      -2.698460     -5.338619      0.320994
  H      -1.515751     -6.307315      2.946095
  H      -1.975662     -7.264943      1.516405
  C      -1.928011      3.059975      2.595319
  C      -3.119500      3.256239      1.689606
  C      -4.414773      2.776088      2.281206
  O      -4.381669      1.394675      2.717564
  C      -4.418206      0.457607      1.715948
  O      -4.457576      0.723109      0.493014
  N      -4.387070     -0.794010      2.242245
  C      -4.323060     -1.964976      1.404396
  C      -2.927529     -2.694348      1.304490
  C      -2.578183     -2.765985     -0.227802
  C      -1.095603     -2.694108     -0.566605
  C      -0.490579     -1.349241     -0.085315
  C      -1.215223     -0.788822      1.162410
  C      -1.790010     -1.913596      2.020843
  C      -9.439490     -0.500356     10.958317
  C      -9.559145     -1.622984      9.932137
  C      -8.242794     -1.924705      9.257562
  O      -8.446812     -3.020106      8.332359
  C      -7.380812     -3.306491      7.514057
  O      -6.308823     -2.722911      7.544520
  N      -7.706991     -4.323325      6.664781
  C      -6.744318     -4.892114      5.744344
  C      -7.028246     -4.611305      4.240802
  C      -8.342186     -5.316312      3.825222
  C      -8.898041     -4.759413      2.511292
  C      -9.376348     -3.299743      2.699431
  C      -8.665798     -2.632964      3.890847
  C      -7.204373     -3.078781      3.996973
  C      -3.175260      3.320488      6.524154
  C      -3.436142      1.848546      6.199206
  C      -2.142450      1.054544      6.095950
  O      -2.489498     -0.326238      5.834612
  C      -1.494283     -1.252632      6.037759
  O      -0.305691     -0.967486      6.354628
  N      -2.033476     -2.508490      5.929762
  C      -1.215581     -3.653752      5.590776
  C      -1.842600     -4.983681      6.074541
  C      -2.379668     -4.836692      7.513142
  C      -1.245402     -4.624703      8.513440
  C      -0.237491     -5.804962      8.520740
  C      -0.482419     -6.782698      7.367838
  C      -0.699938     -6.062392      6.036756
  H      -2.065004      3.583017      3.545800
  H      -1.028834      3.448570      2.128994
  H      -1.760913      1.990976      2.818578
  H      -2.959889      2.748277      0.741222
  H      -3.251117      4.328852      1.455861
  H      -5.223898      2.907494      1.572518
  H      -4.646353      3.320836      3.188133
  H      -4.376832     -0.928462      3.239902
  H      -4.634955     -1.640896      0.405119
  H      -5.069266     -2.686782      1.757149
  H      -3.064049     -3.640618     -0.700571
  H      -3.042239     -1.890260     -0.690579
  H      -0.965067     -2.809086     -1.655736
  H      -0.550782     -3.529223     -0.118652
  H       0.566172     -1.492818      0.134224
  H      -0.537402     -0.613433     -0.891674
  H      -2.022200     -0.127022      0.850562
  H      -0.534617     -0.166512      1.764008
  H      -0.999733     -2.637288      2.255737
  H      -2.163652     -1.527922      2.989425
  H      -9.104360      0.422544     10.489233
  H      -8.726198     -0.753806     11.737786
  H     -10.395114     -0.294751     11.447606
  H     -10.289348     -1.360129      9.167750
  H      -9.921374     -2.530824     10.419006
  H      -7.486648     -2.215585      9.991154
  H      -7.861917     -1.061121      8.707575
  H      -8.604479     -4.768284      6.807896
  H      -6.676737     -5.981608      5.901207
  H      -5.774728     -4.440953      6.000491
  H      -8.214408     -6.407589      3.793161
  H      -9.083178     -5.133891      4.620407
  H      -9.718319     -5.394128      2.136355
  H      -8.105543     -4.793195      1.745598
  H      -9.180914     -2.724943      1.779549
  H     -10.468398     -3.274472      2.856335
  H      -9.193996     -2.866557      4.829163
  H      -8.703518     -1.535663      3.788938
  H      -6.685054     -2.514235      4.783074
  H      -6.693364     -2.830075      3.056326
  H      -4.118477      3.886600      6.594826
  H      -2.555553      3.793467      5.751921
  H      -2.644781      3.432437      7.484166
  H      -4.062952      1.398740      6.981092
  H      -3.990582      1.753706      5.252453
  H      -1.558046      1.114407      7.029998
  H      -1.504937      1.423750      5.278209
  H      -2.874807     -2.577352      5.331203
  H      -0.198233     -3.515198      5.979325
  H      -1.171712     -3.728415      4.482246
  H      -3.085477     -3.994874      7.536293
  H      -2.949221     -5.740403      7.774997
  H      -0.727328     -3.688381      8.257813
  H      -1.665005     -4.469353      9.517666
  H      -0.300361     -6.356082      9.471445
  H       0.792008     -5.421137      8.458843
  H      -1.358293     -7.404865      7.602561
  H       0.366538     -7.477757      7.275774
  H      -0.894875     -6.792272      5.239623
  H       0.240368     -5.564419      5.754717
  N      -4.292970     -2.803793      4.238404
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.694794533564
  N      -3.067758     -4.047656      1.957959
  C      -2.323633     -5.136648      1.324560
  C      -2.296964     -6.412198      2.150064
  N      -3.551585     -6.646081      2.853346
  C      -4.759030     -6.831452      2.049889
  C      -5.980816     -6.453229      2.880892
  N      -5.828159     -5.139173      3.518032
  Mo     -3.988050     -4.377662      3.702224
  N      -2.932389     -5.343396      5.130656
  C      -3.445453     -6.711582      5.322801
  C      -3.405141     -7.536473      4.012913
  H      -4.487891     -6.681848      5.697207
  H      -2.862685     -7.235621      6.094669
  H      -4.213556     -8.288123      4.014199
  H      -2.453727     -8.085877      3.931525
  H      -6.854737     -6.471300      2.196564
  H      -6.168672     -7.234140      3.642416
  H      -4.685341     -6.160029      1.181343
  H      -4.876013     -7.868710      1.669308
  H      -1.270081     -4.855558      1.177763
  H      -2.728274     -5.347737      0.320332
  H      -1.534142     -6.307677      2.932801
  H      -2.001980     -7.266253      1.506253
  C      -1.893935      3.065648      2.595508
  C      -3.099711      3.257730      1.679291
  C      -4.417616      2.779134      2.279494
  O      -4.373676      1.397339      2.716315
  C      -4.433477      0.460211      1.729687
  O      -4.535713      0.743591      0.570540
  N      -4.390601     -0.790927      2.247042
  C      -4.333371     -1.955237      1.402439
  C      -2.940958     -2.690665      1.299278
  C      -2.581517     -2.741250     -0.231428
  C      -1.090058     -2.675019     -0.557456
  C      -0.473789     -1.341575     -0.057441
  C      -1.205448     -0.793216      1.183994
  C      -1.796536     -1.929085      2.029215
  C      -9.511087     -0.512755     10.933571
  C      -9.609818     -1.646083      9.923273
  C      -8.273374     -1.883810      9.234390
  O      -8.452378     -2.989922      8.319363
  C      -7.389036     -3.258642      7.496909
  O      -6.324001     -2.646042      7.514284
  N      -7.709742     -4.310617      6.662057
  C      -6.738983     -4.887864      5.754493
  C      -7.027985     -4.624216      4.251301
  C      -8.327509     -5.343326      3.839461
  C      -8.889068     -4.804573      2.525385
  C      -9.383085     -3.355970      2.708731
  C      -8.680973     -2.675082      3.894472
  C      -7.218881     -3.100514      4.000127
  C      -3.087637      3.295040      6.551703
  C      -3.372941      1.842263      6.223474
  C      -2.097116      1.035334      6.106420
  O      -2.481000     -0.317567      5.846818
  C      -1.511589     -1.247499      6.026870
  O      -0.384672     -0.971250      6.294594
  N      -2.031292     -2.507145      5.913759
  C      -1.209249     -3.648630      5.573357
  C      -1.834954     -4.968706      6.058351
  C      -2.360297     -4.807923      7.488687
  C      -1.221885     -4.597138      8.480128
  C      -0.223721     -5.772868      8.499173
  C      -0.480747     -6.762612      7.358507
  C      -0.700270     -6.053108      6.019531
  H      -2.032702      3.587073      3.553631
  H      -0.977252      3.453720      2.130031
  H      -1.731161      2.001085      2.814625
  H      -2.936742      2.744760      0.720449
  H      -3.231136      4.327636      1.445976
  H      -5.244396      2.902509      1.564716
  H      -4.650398      3.334626      3.201505
  H      -4.375043     -0.930865      3.259525
  H      -4.641863     -1.618063      0.406098
  H      -5.084391     -2.678471      1.747211
  H      -3.072011     -3.609612     -0.715902
  H      -3.038789     -1.855159     -0.691825
  H      -0.949618     -2.772091     -1.651227
  H      -0.548944     -3.512659     -0.114152
  H       0.575986     -1.499481      0.173233
  H      -0.508441     -0.595372     -0.853218
  H      -2.007427     -0.120091      0.869162
  H      -0.515211     -0.186215      1.802680
  H      -1.012599     -2.664212      2.265018
  H      -2.165572     -1.555099      2.988218
  H      -9.228663      0.435261     10.458321
  H      -8.758720     -0.741635     11.701592
  H     -10.480925     -0.360659     11.437258
  H     -10.378936     -1.413852      9.164529
  H      -9.921980     -2.576391     10.423939
  H      -7.479084     -2.151498      9.957609
  H      -7.936303     -0.993202      8.679469
  H      -8.604689     -4.768425      6.812434
  H      -6.658342     -5.975785      5.925877
  H      -5.775454     -4.426648      6.008883
  H      -8.185311     -6.430802      3.813154
  H      -9.070372     -5.165194      4.633460
  H      -9.697071     -5.448956      2.156566
  H      -8.098694     -4.832141      1.759315
  H      -9.196512     -2.785334      1.787028
  H     -10.470203     -3.343648      2.866681
  H      -9.203855     -2.909489      4.834335
  H      -8.732634     -1.583411      3.786938
  H      -6.706060     -2.528494      4.779067
  H      -6.713360     -2.851287      3.057509
  H      -4.026196      3.869838      6.631107
  H      -2.468795      3.767402      5.775217
  H      -2.554202      3.390732      7.505915
  H      -4.000802      1.394656      7.010305
  H      -3.932380      1.761068      5.283632
  H      -1.510761      1.070614      7.023407
  H      -1.458919      1.398878      5.284411
  H      -2.867915     -2.582856      5.329345
  H      -0.201384     -3.508604      5.960438
  H      -1.158129     -3.726705      4.472741
  H      -3.058976     -3.966192      7.502842
  H      -2.928996     -5.696863      7.762950
  H      -0.707908     -3.681940      8.218920
  H      -1.630485     -4.435646      9.468555
  H      -0.284807     -6.306797      9.454066
  H       0.805913     -5.394229      8.428462
  H      -1.359401     -7.378700      7.602303
  H       0.363741     -7.461901      7.271829
  H      -0.905013     -6.787063      5.223791
  H       0.245671     -5.562258      5.729669
  N      -4.293187     -2.809414      4.235105
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.697782782240
  N      -3.081601     -4.018736      1.954531
  C      -2.336401     -5.097137      1.307357
  C      -2.295559     -6.379578      2.131909
  N      -3.547046     -6.622175      2.846464
  C      -4.755255     -6.811751      2.052020
  C      -5.977071     -6.440538      2.885086
  N      -5.835211     -5.126710      3.524238
  Mo     -3.995486     -4.357181      3.699582
  N      -2.930617     -5.324298      5.123655
  C      -3.433840     -6.695278      5.310666
  C      -3.390591     -7.514018      4.002067
  H      -4.470964     -6.674342      5.682827
  H      -2.847135     -7.218563      6.080145
  H      -4.191081     -8.270213      4.003284
  H      -2.435807     -8.056512      3.916873
  H      -6.844139     -6.463851      2.205271
  H      -6.158041     -7.225861      3.645375
  H      -4.689936     -6.137781      1.184006
  H      -4.864879     -7.847246      1.672243
  H      -1.282355     -4.805870      1.146538
  H      -2.753324     -5.303446      0.304398
  H      -1.523093     -6.273909      2.907089
  H      -2.004385     -7.230648      1.482184
  C      -1.817691      3.023490      2.618603
  C      -3.001469      3.232781      1.637942
  C      -4.375029      2.796698      2.203883
  O      -4.384988      1.427518      2.672321
  C      -4.413748      0.481887      1.671533
  O      -4.425920      0.745836      0.459322
  N      -4.406454     -0.759311      2.207946
  C      -4.339737     -1.935844      1.376737
  C      -2.949800     -2.682826      1.292574
  C      -2.588982     -2.763023     -0.217907
  C      -1.087345     -2.712218     -0.525085
  C      -0.467327     -1.389391     -0.049850
  C      -1.208390     -0.819133      1.167289
  C      -1.815272     -1.931653      2.012365
  C      -9.448765     -0.573765     10.981914
  C      -9.567708     -1.695761      9.965967
  C      -8.252205     -1.959794      9.260693
  O      -8.453674     -3.050828      8.344514
  C      -7.394206     -3.308035      7.522936
  O      -6.326204     -2.710764      7.547082
  N      -7.719273     -4.324703      6.683921
  C      -6.753508     -4.880703      5.762829
  C      -7.039746     -4.611466      4.259438
  C      -8.341510     -5.330642      3.849419
  C      -8.905983     -4.788255      2.537361
  C      -9.398687     -3.338948      2.724029
  C      -8.693402     -2.660475      3.909531
  C      -7.231437     -3.087488      4.011671
  C      -3.190983      3.345818      6.511811
  C      -3.444504      1.868107      6.172523
  C      -2.146755      1.068129      6.113423
  O      -2.495583     -0.309474      5.838407
  C      -1.507920     -1.235611      6.054620
  O      -0.362250     -0.964067      6.364921
  N      -2.033586     -2.485786      5.926182
  C      -1.210361     -3.624176      5.592826
  C      -1.837747     -4.955720      6.060219
  C      -2.386369     -4.833760      7.500339
  C      -1.263155     -4.625016      8.522448
  C      -0.242943     -5.794211      8.512706
  C      -0.470699     -6.760185      7.337943
  C      -0.688520     -6.024537      6.011718
  H      -1.969153      3.567617      3.571294
  H      -0.858449      3.380197      2.175502
  H      -1.696590      1.965726      2.864438
  H      -2.817395      2.693453      0.683819
  H      -3.095890      4.297472      1.375332
  H      -5.186657      2.928660      1.439262
  H      -4.637426      3.379411      3.123582
  H      -4.414580     -0.899277      3.255138
  H      -4.638195     -1.612539      0.371308
  H      -5.094325     -2.652248      1.725288
  H      -3.072131     -3.624269     -0.682067
  H      -3.045368     -1.879163     -0.695252
  H      -0.933834     -2.829654     -1.601920
  H      -0.555997     -3.558382     -0.054209
  H       0.599543     -1.560461      0.201513
  H      -0.482003     -0.644572     -0.866274
  H      -2.009387     -0.130168      0.834144
  H      -0.525834     -0.217028      1.777137
  H      -1.030969     -2.673124      2.256547
  H      -2.191031     -1.552480      2.960944
  H      -9.147459      0.358101     10.498872
  H      -8.706682     -0.807797     11.746688
  H     -10.403277     -0.395498     11.494925
  H     -10.324551     -1.450887      9.219250
  H      -9.897385     -2.611183     10.462871
  H      -7.469863     -2.232579      9.975118
  H      -7.902587     -1.087071      8.699934
  H      -8.613798     -4.780898      6.831896
  H      -6.673330     -5.970016      5.923449
  H      -5.793511     -4.417442      6.022220
  H      -8.201521     -6.417784      3.821153
  H      -9.081894     -5.153001      4.645353
  H      -9.716084     -5.431596      2.168818
  H      -8.117378     -4.814890      1.769312
  H      -9.213976     -2.766768      1.802970
  H     -10.485747     -3.326185      2.884532
  H      -9.214473     -2.896043      4.849760
  H      -8.743989     -1.568016      3.804404
  H      -6.717205     -2.516981      4.792017
  H      -6.727028     -2.836675      3.068603
  H      -4.135657      3.916955      6.551211
  H      -2.543535      3.822573      5.752872
  H      -2.692075      3.454208      7.497385
  H      -4.100027      1.414067      6.940382
  H      -3.968906      1.772330      5.199197
  H      -1.590660      1.124605      7.068932
  H      -1.482417      1.436468      5.310193
  H      -2.877868     -2.543186      5.326168
  H      -0.200907     -3.485462      5.998827
  H      -1.142275     -3.695333      4.488890
  H      -3.100345     -3.999339      7.532658
  H      -2.952588     -5.751957      7.741493
  H      -0.750233     -3.672143      8.294499
  H      -1.698467     -4.497742      9.529642
  H      -0.306635     -6.363286      9.453749
  H       0.783662     -5.395076      8.463659
  H      -1.346446     -7.397092      7.559179
  H       0.385653     -7.446806      7.240749
  H      -0.876640     -6.747266      5.203995
  H       0.249242     -5.514926      5.735883
  N      -4.305393     -2.771129      4.224002
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.696713495267
  N      -3.079528     -4.033463      1.953663
  C      -2.332846     -5.107908      1.298085
  C      -2.284164     -6.393629      2.124946
  N      -3.534911     -6.638312      2.842923
  C      -4.737448     -6.828995      2.046887
  C      -5.961560     -6.460027      2.873523
  N      -5.830002     -5.142657      3.519105
  Mo     -3.991406     -4.373232      3.701367
  N      -2.927156     -5.342390      5.126027
  C      -3.429039     -6.715867      5.307383
  C      -3.379559     -7.529389      3.998104
  H      -4.464397     -6.697894      5.674894
  H      -2.844167     -7.242325      6.074977
  H      -4.174762     -8.285163      3.997045
  H      -2.423946     -8.068415      3.913646
  H      -6.820485     -6.486232      2.193007
  H      -6.139954     -7.248969      3.631538
  H      -4.673486     -6.155816      1.181089
  H      -4.840599     -7.864366      1.667434
  H      -1.277961     -4.811198      1.131853
  H      -2.753892     -5.314389      0.294699
  H      -1.509179     -6.287429      2.897176
  H      -1.993542     -7.243672      1.473307
  C      -1.909422      3.044979      2.620853
  C      -3.084257      3.256407      1.695817
  C      -4.392898      2.785835      2.268182
  O      -4.377911      1.402444      2.699149
  C      -4.425969      0.474104      1.702026
  O      -4.481779      0.753049      0.494681
  N      -4.392497     -0.779680      2.225580
  C      -4.338289     -1.950300      1.387351
  C      -2.947435     -2.689516      1.294197
  C      -2.588207     -2.767190     -0.227548
  C      -1.089457     -2.702912     -0.541834
  C      -0.474223     -1.366293     -0.064471
  C      -1.216023     -0.801356      1.167606
  C      -1.812409     -1.923017      2.017371
  C      -9.451532     -0.479185     10.936143
  C      -9.575155     -1.648089      9.935537
  C      -8.257259     -1.911206      9.234859
  O      -8.459495     -3.035598      8.333834
  C      -7.398662     -3.310677      7.514532
  O      -6.337529     -2.707439      7.530147
  N      -7.718180     -4.334838      6.683011
  C      -6.754453     -4.894084      5.760178
  C      -7.039793     -4.622040      4.254706
  C      -8.350412     -5.337157      3.846727
  C      -8.913465     -4.790751      2.531583
  C      -9.399052     -3.333782      2.713703
  C      -8.688260     -2.656473      3.898579
  C      -7.225401     -3.093691      4.002122
  C      -3.146093      3.316544      6.530929
  C      -3.413778      1.860761      6.179998
  C      -2.127253      1.060489      6.110175
  O      -2.474039     -0.313293      5.824690
  C      -1.481135     -1.241572      6.046037
  O      -0.290828     -0.967574      6.378565
  N      -2.025940     -2.488284      5.923604
  C      -1.206460     -3.634510      5.598428
  C      -1.835090     -4.972085      6.068273
  C      -2.384349     -4.847488      7.512157
  C      -1.258002     -4.635058      8.530216
  C      -0.233971     -5.808257      8.519857
  C      -0.463654     -6.774698      7.348915
  C      -0.683723     -6.041683      6.023471
  H      -2.058091      3.567481      3.571160
  H      -0.995897      3.426105      2.171143
  H      -1.759114      1.973700      2.842922
  H      -2.914871      2.748827      0.746585
  H      -3.199703      4.331439      1.465065
  H      -5.192165      2.925618      1.549829
  H      -4.630760      3.330940      3.174331
  H      -4.375276     -0.915295      3.211911
  H      -4.646883     -1.623991      0.389629
  H      -5.088782     -2.671038      1.735333
  H      -3.070857     -3.635234     -0.697094
  H      -3.047236     -1.886034     -0.704382
  H      -0.942794     -2.820777     -1.625464
  H      -0.553709     -3.550176     -0.073463
  H       0.599378     -1.522796      0.181100
  H      -0.499627     -0.621611     -0.887443
  H      -2.023217     -0.123421      0.838948
  H      -0.536385     -0.188863      1.776332
  H      -1.021595     -2.654969      2.257807
  H      -2.193232     -1.543313      2.982905
  H      -9.159782      0.467992     10.420412
  H      -8.682734     -0.687624     11.721131
  H     -10.407896     -0.302021     11.445585
  H     -10.355580     -1.425205      9.171186
  H      -9.895711     -2.577818     10.462114
  H      -7.458100     -2.163770      9.963808
  H      -7.917800     -1.030698      8.650362
  H      -8.611313     -4.787854      6.832766
  H      -6.681636     -5.983154      5.919840
  H      -5.789149     -4.435925      6.017441
  H      -8.217374     -6.426674      3.820234
  H      -9.089392     -5.154279      4.643231
  H      -9.731126     -5.431929      2.163285
  H      -8.124159     -4.823791      1.762708
  H      -9.210566     -2.763494      1.789905
  H     -10.489888     -3.313680      2.874687
  H      -9.211690     -2.886535      4.840075
  H      -8.731713     -1.560480      3.790369
  H      -6.706913     -2.522049      4.783552
  H      -6.719111     -2.847991      3.057614
  H      -4.076212      3.888857      6.580135
  H      -2.496211      3.790939      5.785781
  H      -2.650012      3.406574      7.501437
  H      -4.070342      1.410021      6.934285
  H      -3.934538      1.783653      5.219428
  H      -1.575285      1.107599      7.064361
  H      -1.460961      1.431206      5.317614
  H      -2.875358     -2.543492      5.321037
  H      -0.193547     -3.494466      6.010978
  H      -1.134654     -3.711645      4.489465
  H      -3.099379     -4.010207      7.544361
  H      -2.952598     -5.768197      7.756907
  H      -0.742269     -3.674681      8.295764
  H      -1.693390     -4.502405      9.546355
  H      -0.292784     -6.377830      9.464480
  H       0.792687     -5.409112      8.465697
  H      -1.336813     -7.410814      7.573050
  H       0.393537     -7.460950      7.250744
  H      -0.871091     -6.766244      5.220270
  H       0.251403     -5.532746      5.746030
  N      -4.305581     -2.785287      4.229862
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.699472343507
  N      -3.085011     -4.065056      1.934209
  C      -2.358460     -5.154674      1.276660
  C      -2.309048     -6.431946      2.105342
  N      -3.549140     -6.665800      2.838979
  C      -4.767870     -6.866096      2.056617
  C      -5.981340     -6.491622      2.901997
  N      -5.827817     -5.173767      3.533742
  Mo     -3.985971     -4.396880      3.692769
  N      -2.906399     -5.352161      5.115200
  C      -3.416945     -6.722141      5.312507
  C      -3.380786     -7.548666      4.004643
  H      -4.454571     -6.695508      5.693587
  H      -2.828315     -7.244273      6.080327
  H      -4.179291     -8.309998      4.018003
  H      -2.423399     -8.085756      3.916674
  H      -6.860937     -6.518283      2.230959
  H      -6.155920     -7.270400      3.669903
  H      -4.712965     -6.201833      1.180606
  H      -4.882010     -7.906069      1.686419
  H      -1.304582     -4.872535      1.098805
  H      -2.792942     -5.366628      0.279521
  H      -1.525489     -6.328720      2.868910
  H      -2.031451     -7.285220      1.453243
  C      -1.919683      3.055797      2.707345
  C      -3.088726      3.248375      1.740538
  C      -4.435622      2.770252      2.289136
  O      -4.409009      1.386798      2.722193
  C      -4.432105      0.447643      1.714253
  O      -4.503629      0.731133      0.529820
  N      -4.403470     -0.807425      2.229362
  C      -4.345126     -1.971479      1.382881
  C      -2.950807     -2.701317      1.284104
  C      -2.567435     -2.747597     -0.250506
  C      -1.067382     -2.667020     -0.560355
  C      -0.470030     -1.328237     -0.051687
  C      -1.225999     -0.789967      1.193538
  C      -1.814813     -1.933042      2.031086
  C      -9.533516     -0.367461     10.861600
  C      -9.628538     -1.532232      9.867819
  C      -8.303124     -1.816225      9.199104
  O      -8.479562     -2.952383      8.304533
  C      -7.402531     -3.254629      7.501012
  O      -6.338035     -2.651798      7.524547
  N      -7.707914     -4.315942      6.677134
  C      -6.736646     -4.898845      5.773343
  C      -7.028657     -4.643335      4.267577
  C      -8.341405     -5.356669      3.869590
  C      -8.909444     -4.819195      2.554613
  C      -9.390704     -3.358832      2.729957
  C      -8.671523     -2.673199      3.904744
  C      -7.208347     -3.114891      4.002931
  C      -3.152203      3.287989      6.628198
  C      -3.406811      1.824111      6.246123
  C      -2.116671      1.034234      6.154522
  O      -2.470530     -0.330982      5.841648
  C      -1.488698     -1.254704      6.032015
  O      -0.327405     -0.966977      6.361557
  N      -2.011698     -2.513711      5.889069
  C      -1.185305     -3.655346      5.560921
  C      -1.806809     -4.978743      6.039767
  C      -2.320992     -4.825247      7.474743
  C      -1.175108     -4.612801      8.453459
  C      -0.160246     -5.782639      8.451945
  C      -0.426050     -6.770840      7.316495
  C      -0.668289     -6.060933      5.984078
  H      -2.100597      3.571199      3.670873
  H      -0.978430      3.445640      2.278353
  H      -1.770910      1.986027      2.925334
  H      -2.889900      2.744685      0.777656
  H      -3.207958      4.320471      1.507371
  H      -5.234562      2.890400      1.541632
  H      -4.701699      3.320542      3.207545
  H      -4.395705     -0.950196      3.235307
  H      -4.656262     -1.639258      0.390079
  H      -5.091803     -2.694358      1.725922
  H      -3.044946     -3.619314     -0.746698
  H      -3.023721     -1.867884     -0.716115
  H      -0.911408     -2.763848     -1.658762
  H      -0.523623     -3.497389     -0.113686
  H       0.582300     -1.472392      0.187006
  H      -0.505678     -0.586873     -0.850354
  H      -2.032106     -0.130094      0.875940
  H      -0.549518     -0.175856      1.822388
  H      -1.026593     -2.660617      2.264639
  H      -2.199629     -1.564485      3.002753
  H      -9.227621      0.556409     10.368525
  H      -8.804763     -0.583291     11.647038
  H     -10.493304     -0.174531     11.349760
  H     -10.377412     -1.309623      9.094728
  H      -9.960682     -2.442378     10.383397
  H      -7.527393     -2.065962      9.940680
  H      -7.952874     -0.950462      8.624517
  H      -8.604331     -4.764083      6.820687
  H      -6.657671     -5.984613      5.953172
  H      -5.771502     -4.437864      6.022864
  H      -8.209803     -6.448447      3.850052
  H      -9.078081     -5.166095      4.667832
  H      -9.729815     -5.461224      2.195867
  H      -8.123105     -4.860059      1.781553
  H      -9.205310     -2.795707      1.801128
  H     -10.480953     -3.334239      2.896900
  H      -9.191717     -2.893142      4.851255
  H      -8.712155     -1.578022      3.786837
  H      -6.682163     -2.537068      4.774952
  H      -6.705544     -2.879432      3.052872
  H      -4.097616      3.846511      6.692178
  H      -2.515839      3.798963      5.886877
  H      -2.651200      3.367334      7.606951
  H      -4.052841      1.340924      7.000023
  H      -3.934004      1.757795      5.281823
  H      -1.564860      1.056733      7.102122
  H      -1.453800      1.430299      5.366273
  H      -2.852314     -2.582899      5.305253
  H      -0.182912     -3.512203      5.965394
  H      -1.113326     -3.739264      4.462185
  H      -3.023880     -3.983986      7.497890
  H      -2.884260     -5.717591      7.752595
  H      -0.671613     -3.685262      8.193497
  H      -1.578267     -4.462091      9.451773
  H      -0.196420     -6.320888      9.409052
  H       0.865314     -5.394312      8.360802
  H      -1.295735     -7.392068      7.571203
  H       0.422508     -7.464629      7.217020
  H      -0.882415     -6.793554      5.192795
  H       0.270367     -5.569104      5.680118
  N      -4.290262     -2.821448      4.216116
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.696894235290
  N      -3.097977     -4.026632      1.939482
  C      -2.378766     -5.115579      1.279556
  C      -2.324367     -6.393872      2.101583
  N      -3.558448     -6.629674      2.841458
  C      -4.778961     -6.830418      2.069843
  C      -5.985966     -6.454062      2.918820
  N      -5.832749     -5.137296      3.547311
  Mo     -3.997079     -4.360044      3.692453
  N      -2.913825     -5.316713      5.108244
  C      -3.417106     -6.687263      5.303222
  C      -3.380604     -7.512178      3.999566
  H      -4.453173     -6.664299      5.682851
  H      -2.825452     -7.208371      6.070725
  H      -4.173582     -8.275953      4.013719
  H      -2.421648     -8.046066      3.907278
  H      -6.864242     -6.480294      2.251215
  H      -6.157337     -7.234402      3.685734
  H      -4.730093     -6.165550      1.194850
  H      -4.891931     -7.870805      1.701091
  H      -1.331170     -4.835149      1.093439
  H      -2.820117     -5.323701      0.290605
  H      -1.535823     -6.291070      2.858629
  H      -2.051523     -7.246441      1.445835
  C      -1.876338      2.989292      2.657952
  C      -3.028062      3.218724      1.683454
  C      -4.378432      2.791897      2.223388
  O      -4.400388      1.417588      2.677552
  C      -4.417112      0.487340      1.680344
  O      -4.419906      0.768209      0.485479
  N      -4.413252     -0.759040      2.203176
  C      -4.342531     -1.928651      1.362426
  C      -2.954642     -2.681889      1.285141
  C      -2.577128     -2.747478     -0.220858
  C      -1.077159     -2.700978     -0.517080
  C      -0.460275     -1.384729     -0.026234
  C      -1.206873     -0.824463      1.186783
  C      -1.819337     -1.944146      2.018511
  C      -9.505672     -0.552573     10.939744
  C      -9.612054     -1.690770      9.952038
  C      -8.295018     -1.912412      9.222752
  O      -8.477251     -3.018590      8.329190
  C      -7.414341     -3.267632      7.512652
  O      -6.352068     -2.652096      7.529740
  N      -7.725225     -4.307735      6.692592
  C      -6.751258     -4.867843      5.780327
  C      -7.035424     -4.615850      4.272789
  C      -8.335161     -5.338808      3.868363
  C      -8.900874     -4.809504      2.551828
  C      -9.393423     -3.360574      2.725350
  C      -8.686661     -2.670511      3.902973
  C      -7.226111     -3.096412      4.008437
  C      -3.126047      3.323076      6.535960
  C      -3.388494      1.871249      6.171759
  C      -2.103773      1.060957      6.126567
  O      -2.465100     -0.296238      5.827838
  C      -1.497828     -1.228903      6.045644
  O      -0.390518     -0.966929      6.353533
  N      -2.013939     -2.477778      5.900114
  C      -1.187368     -3.615971      5.583633
  C      -1.819322     -4.947079      6.045420
  C      -2.366199     -4.828373      7.486556
  C      -1.244273     -4.617141      8.511200
  C      -0.216244     -5.775452      8.493725
  C      -0.444535     -6.747967      7.320590
  C      -0.670685     -6.015393      5.991472
  H      -2.036033      3.521254      3.592741
  H      -0.935795      3.336654      2.236433
  H      -1.761399      1.929009      2.901617
  H      -2.843139      2.695552      0.745180
  H      -3.110856      4.287985      1.431451
  H      -5.162942      2.938307      1.467388
  H      -4.635592      3.358221      3.124030
  H      -4.436535     -0.906490      3.244431
  H      -4.631087     -1.596210      0.354262
  H      -5.105363     -2.647259      1.696837
  H      -3.057186     -3.603669     -0.698366
  H      -3.026625     -1.859643     -0.692895
  H      -0.918536     -2.808421     -1.592660
  H      -0.548286     -3.547220     -0.054231
  H       0.594019     -1.560028      0.227627
  H      -0.471354     -0.636641     -0.828679
  H      -2.002180     -0.134398      0.855076
  H      -0.525582     -0.230553      1.805021
  H      -1.041985     -2.692424      2.257464
  H      -2.193596     -1.573640      2.964308
  H      -9.251524      0.384908     10.434192
  H      -8.731742     -0.750208     11.686085
  H     -10.460170     -0.406406     11.474499
  H     -10.400340     -1.483598      9.221275
  H      -9.896184     -2.611771     10.472259
  H      -7.483878     -2.149883      9.920828
  H      -7.987915     -1.033120      8.643893
  H      -8.618999     -4.769809      6.841452
  H      -6.664284     -5.955453      5.953909
  H      -5.794362     -4.396351      6.041044
  H      -8.194442     -6.425431      3.850557
  H      -9.075547     -5.154063      4.662110
  H      -9.709996     -5.455985      2.190659
  H      -8.114176     -4.842370      1.783361
  H      -9.210468     -2.797424      1.798529
  H     -10.479111     -3.346814      2.886848
  H      -9.206691     -2.895486      4.846255
  H      -8.736621     -1.580391      3.785794
  H      -6.710765     -2.519139      4.780341
  H      -6.723586     -2.855845      3.062415
  H      -4.065697      3.900428      6.567021
  H      -2.463706      3.803206      5.801061
  H      -2.648384      3.405376      7.524645
  H      -4.060619      1.415794      6.916047
  H      -3.892376      1.799592      5.194195
  H      -1.570160      1.091676      7.086221
  H      -1.419631      1.431922      5.345885
  H      -2.858050     -2.534886      5.307553
  H      -0.188644     -3.472901      6.009739
  H      -1.090877     -3.694795      4.483232
  H      -3.081029     -3.996622      7.519087
  H      -2.929961     -5.746115      7.729041
  H      -0.741065     -3.661825      8.292497
  H      -1.679164     -4.502969      9.515616
  H      -0.267422     -6.341503      9.435872
  H       0.805271     -5.365927      8.435003
  H      -1.316900     -7.390298      7.546659
  H       0.414549     -7.430171      7.222101
  H      -0.864370     -6.740539      5.184071
  H       0.266264     -5.504729      5.708076
  N      -4.302513     -2.779572      4.210821
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.701787603085
  N      -3.101663     -4.049902      1.926497
  C      -2.385492     -5.133112      1.253347
  C      -2.319673     -6.412307      2.085646
  N      -3.553168     -6.647128      2.834685
  C      -4.772632     -6.846914      2.064835
  C      -5.981293     -6.468380      2.909266
  N      -5.833276     -5.149099      3.543091
  Mo     -3.992968     -4.377798      3.687239
  N      -2.911019     -5.333438      5.104448
  C      -3.419039     -6.704481      5.296789
  C      -3.376581     -7.527600      3.994303
  H      -4.454081     -6.679379      5.669451
  H      -2.833020     -7.229852      6.064844
  H      -4.163769     -8.293544      4.007660
  H      -2.416131     -8.056753      3.904083
  H      -6.853476     -6.496874      2.243328
  H      -6.150121     -7.251175      3.674971
  H      -4.725072     -6.184212      1.190001
  H      -4.883680     -7.887041      1.698253
  H      -1.335024     -4.844464      1.051106
  H      -2.840180     -5.343802      0.265271
  H      -1.523515     -6.307017      2.836742
  H      -2.052445     -7.265818      1.428724
  C      -1.916273      3.056238      2.689263
  C      -3.057483      3.255577      1.679046
  C      -4.429263      2.785525      2.186101
  O      -4.429964      1.408417      2.635129
  C      -4.451816      0.470347      1.644433
  O      -4.484307      0.734987      0.439507
  N      -4.411307     -0.775188      2.176926
  C      -4.337020     -1.952288      1.348813
  C      -2.946002     -2.700292      1.285139
  C      -2.561416     -2.751754     -0.224402
  C      -1.066390     -2.676672     -0.512456
  C      -0.459349     -1.348499      0.007965
  C      -1.211630     -0.811430      1.236468
  C      -1.824557     -1.954221      2.044420
  C      -9.485335     -0.468015     10.905151
  C      -9.597980     -1.640152      9.925021
  C      -8.284490     -1.887394      9.210039
  O      -8.474010     -3.022084      8.330473
  C      -7.406704     -3.292509      7.522607
  O      -6.349970     -2.675890      7.536739
  N      -7.714970     -4.327903      6.706698
  C      -6.750474     -4.880246      5.781032
  C      -7.037856     -4.618775      4.274896
  C      -8.345095     -5.338151      3.876903
  C      -8.915581     -4.803787      2.562739
  C      -9.404097     -3.351783      2.740671
  C      -8.688635     -2.665859      3.916303
  C      -7.227300     -3.096814      4.012632
  C      -3.138952      3.310351      6.572998
  C      -3.385691      1.857558      6.172823
  C      -2.091852      1.056361      6.139116
  O      -2.431046     -0.309544      5.808370
  C      -1.456722     -1.249803      6.044649
  O      -0.302486     -0.995819      6.392915
  N      -1.997859     -2.490950      5.895352
  C      -1.179172     -3.636494      5.582405
  C      -1.816286     -4.969665      6.045289
  C      -2.363711     -4.849086      7.489552
  C      -1.237931     -4.633348      8.509963
  C      -0.204022     -5.792755      8.492439
  C      -0.436815     -6.763764      7.324728
  C      -0.666064     -6.038552      5.995826
  H      -2.123813      3.581248      3.644969
  H      -0.955064      3.446388      2.288752
  H      -1.776996      1.988093      2.915664
  H      -2.826757      2.735894      0.727562
  H      -3.161859      4.326556      1.434702
  H      -5.206632      2.909151      1.400884
  H      -4.733984      3.352716      3.094108
  H      -4.406387     -0.901680      3.182154
  H      -4.622122     -1.632046      0.336113
  H      -5.097523     -2.668014      1.687987
  H      -3.031333     -3.609177     -0.720977
  H      -3.013711     -1.859898     -0.688442
  H      -0.905674     -2.772022     -1.590244
  H      -0.541182     -3.540869     -0.054480
  H       0.605468     -1.510674      0.266442
  H      -0.469121     -0.579519     -0.795031
  H      -2.009706     -0.120747      0.909338
  H      -0.544267     -0.212956      1.870992
  H      -1.043088     -2.698740      2.275701
  H      -2.210650     -1.600721      3.006200
  H      -9.219279      0.469769     10.376976
  H      -8.710396     -0.653591     11.675388
  H     -10.438187     -0.299116     11.425245
  H     -10.385438     -1.439753      9.176755
  H      -9.892603     -2.561559     10.460949
  H      -7.475205     -2.112996      9.927247
  H      -7.970764     -1.013373      8.610188
  H      -8.609098     -4.783289      6.855742
  H      -6.675695     -5.968740      5.943260
  H      -5.787264     -4.418952      6.037725
  H      -8.209104     -6.425535      3.856840
  H      -9.080368     -5.151749      4.674807
  H      -9.730599     -5.448048      2.204042
  H      -8.132524     -4.838338      1.789923
  H      -9.224809     -2.787368      1.813733
  H     -10.490053     -3.335439      2.909123
  H      -9.204349     -2.890565      4.861770
  H      -8.735578     -1.573732      3.801756
  H      -6.706547     -2.520080      4.784665
  H      -6.729514     -2.857056      3.063818
  H      -4.078693      3.881673      6.595623
  H      -2.454480      3.805499      5.865016
  H      -2.685380      3.379349      7.574371
  H      -4.079730      1.386627      6.888590
  H      -3.864032      1.801532      5.181258
  H      -1.578992      1.081296      7.117485
  H      -1.390329      1.444360      5.381656
  H      -2.846336     -2.536279      5.296552
  H      -0.175592     -3.498913      6.015310
  H      -1.084555     -3.715895      4.476869
  H      -3.079805     -4.014477      7.522807
  H      -2.929348     -5.771151      7.732469
  H      -0.732594     -3.670257      8.284227
  H      -1.672553     -4.512095      9.522991
  H      -0.247139     -6.359595      9.437142
  H       0.817548     -5.382974      8.427721
  H      -1.308750     -7.400855      7.555529
  H       0.420988     -7.448346      7.225838
  H      -0.862120     -6.768692      5.199378
  H       0.267505     -5.531531      5.704448
  N      -4.292210     -2.785051      4.201228
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.700722391558
  N      -3.098762     -4.056368      1.927382
  C      -2.392778     -5.146346      1.247382
  C      -2.326368     -6.427443      2.071364
  N      -3.553851     -6.661679      2.828706
  C      -4.781638     -6.868458      2.064624
  C      -5.986456     -6.490718      2.920820
  N      -5.829870     -5.169645      3.549936
  Mo     -3.988647     -4.391929      3.688369
  N      -2.897153     -5.345470      5.103475
  C      -3.404110     -6.717319      5.299138
  C      -3.365408     -7.541062      3.993061
  H      -4.439300     -6.693380      5.679943
  H      -2.813322     -7.240726      6.064583
  H      -4.150522     -8.313749      4.012927
  H      -2.400761     -8.063952      3.898368
  H      -6.870500     -6.519288      2.259614
  H      -6.151593     -7.269736      3.691750
  H      -4.742674     -6.208936      1.183993
  H      -4.894563     -7.910638      1.701796
  H      -1.343612     -4.866584      1.041267
  H      -2.853808     -5.354010      0.261514
  H      -1.527054     -6.327085      2.818033
  H      -2.063687     -7.279169      1.410478
  C      -1.964679      3.027480      2.704388
  C      -3.110692      3.240394      1.739744
  C      -4.443120      2.778054      2.270720
  O      -4.437832      1.393084      2.699268
  C      -4.444759      0.462250      1.688396
  O      -4.485763      0.749998      0.493706
  N      -4.418871     -0.794558      2.202981
  C      -4.344896     -1.962777      1.361528
  C      -2.949792     -2.699024      1.284174
  C      -2.537210     -2.760917     -0.235560
  C      -1.018002     -2.690846     -0.508947
  C      -0.431586     -1.360533     -0.014612
  C      -1.221911     -0.810131      1.203837
  C      -1.827780     -1.936876      2.037953
  C      -9.561206     -0.418694     10.881094
  C      -9.656833     -1.582096      9.897465
  C      -8.334624     -1.817283      9.188387
  O      -8.504795     -2.950596      8.301884
  C      -7.426862     -3.237416      7.500912
  O      -6.371025     -2.620273      7.520477
  N      -7.716900     -4.310743      6.692533
  C      -6.742645     -4.885230      5.786125
  C      -7.032125     -4.629831      4.279000
  C      -8.350994     -5.338163      3.884479
  C      -8.919734     -4.799827      2.568717
  C      -9.393358     -3.335443      2.741318
  C      -8.666471     -2.650709      3.912824
  C      -7.204706     -3.100910      4.008935
  C      -3.131382      3.306692      6.593550
  C      -3.379028      1.841865      6.210393
  C      -2.090089      1.045807      6.162240
  O      -2.435302     -0.320304      5.835127
  C      -1.461474     -1.251638      6.049417
  O      -0.291923     -0.974572      6.416826
  N      -1.995882     -2.504072      5.882355
  C      -1.170495     -3.648585      5.567086
  C      -1.799613     -4.976784      6.034081
  C      -2.315833     -4.833450      7.472891
  C      -1.170945     -4.621674      8.456080
  C      -0.146547     -5.785082      8.441375
  C      -0.413222     -6.771495      7.303444
  C      -0.661182     -6.059605      5.972794
  H      -2.142669      3.550135      3.645457
  H      -1.034396      3.397921      2.285837
  H      -1.827184      1.961359      2.935952
  H      -2.913880      2.733030      0.795272
  H      -3.214786      4.313908      1.504116
  H      -5.220107      2.914834      1.526354
  H      -4.706127      3.324052      3.170474
  H      -4.436988     -0.935372      3.228018
  H      -4.640680     -1.635234      0.362341
  H      -5.097504     -2.684166      1.697427
  H      -3.004395     -3.628046     -0.727270
  H      -2.984318     -1.883048     -0.723105
  H      -0.833512     -2.801876     -1.597393
  H      -0.482685     -3.516389     -0.034506
  H       0.629681     -1.506694      0.253468
  H      -0.447463     -0.630025     -0.829095
  H      -2.029432     -0.149408      0.860574
  H      -0.560755     -0.195760      1.835448
  H      -1.037204     -2.664613      2.287169
  H      -2.230913     -1.566020      2.999345
  H      -9.298641      0.519255     10.372514
  H      -8.790214     -0.610427     11.642001
  H     -10.519216     -0.262096     11.399225
  H     -10.444704     -1.382012      9.149645
  H      -9.947194     -2.505572     10.427105
  H      -7.525056     -2.045440      9.902716
  H      -8.025280     -0.938046      8.602925
  H      -8.610897     -4.765272      6.836078
  H      -6.666851     -5.971763      5.961889
  H      -5.777842     -4.424196      6.038828
  H      -8.226355     -6.430918      3.868213
  H      -9.085166     -5.140966      4.683287
  H      -9.745667     -5.438701      2.213203
  H      -8.135535     -4.846613      1.793631
  H      -9.208155     -2.774764      1.810449
  H     -10.483995     -3.305194      2.911362
  H      -9.185713     -2.864750      4.861346
  H      -8.700515     -1.554767      3.791551
  H      -6.672922     -2.523253      4.778307
  H      -6.703287     -2.871286      3.056550
  H      -4.073362      3.871162      6.624621
  H      -2.471275      3.809154      5.871381
  H      -2.658582      3.387427      7.587492
  H      -4.049190      1.364803      6.941772
  H      -3.877569      1.776473      5.229944
  H      -1.565493      1.067917      7.130022
  H      -1.403702      1.440036      5.395952
  H      -2.839612     -2.561302      5.293930
  H      -0.174318     -3.506370      5.995749
  H      -1.072883     -3.733411      4.466975
  H      -3.019833     -3.992105      7.500650
  H      -2.879466     -5.731030      7.745532
  H      -0.673016     -3.683100      8.205354
  H      -1.575954     -4.483565      9.460580
  H      -0.168686     -6.327748      9.397526
  H       0.874145     -5.387276      8.342145
  H      -1.281092     -7.395941      7.559449
  H       0.436802     -7.463279      7.199564
  H      -0.880304     -6.793172      5.183754
  H       0.274421     -5.567281      5.662675
  N      -4.287559     -2.811518      4.208428
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.701873342357
  N      -3.120089     -4.055313      1.905805
  C      -2.430841     -5.144476      1.208110
  C      -2.340673     -6.423076      2.031340
  N      -3.552397     -6.663829      2.812037
  C      -4.792478     -6.877235      2.070421
  C      -5.985082     -6.505817      2.948101
  N      -5.825138     -5.188920      3.574396
  Mo     -3.984893     -4.400547      3.678701
  N      -2.864353     -5.354481      5.076899
  C      -3.365761     -6.723551      5.275108
  C      -3.334990     -7.543521      3.970434
  H      -4.398129     -6.702219      5.662483
  H      -2.767183     -7.245058      6.036815
  H      -4.110420     -8.327371      3.999298
  H      -2.362621     -8.052975      3.863242
  H      -6.878811     -6.534998      2.298014
  H      -6.136390     -7.286803      3.721401
  H      -4.771829     -6.217639      1.186339
  H      -4.905146     -7.920031      1.710528
  H      -1.386855     -4.866017      0.973363
  H      -2.919345     -5.351946      0.233862
  H      -1.526535     -6.317050      2.762683
  H      -2.086443     -7.274230      1.366400
  C      -1.985497      3.030140      2.787921
  C      -3.114122      3.241802      1.780509
  C      -4.476278      2.772617      2.276379
  O      -4.473284      1.389160      2.707350
  C      -4.463459      0.459812      1.697592
  O      -4.484082      0.748510      0.509722
  N      -4.420752     -0.797415      2.204523
  C      -4.360078     -1.955634      1.355419
  C      -2.972370     -2.696593      1.277246
  C      -2.558037     -2.736336     -0.230640
  C      -1.050961     -2.655941     -0.498656
  C      -0.472167     -1.333770      0.027783
  C      -1.250295     -0.807037      1.248358
  C      -1.857651     -1.955290      2.045077
  C      -9.601259     -0.222592     10.734889
  C      -9.676002     -1.456694      9.800180
  C      -8.360616     -1.749745      9.134007
  O      -8.513879     -2.927066      8.285922
  C      -7.420302     -3.246059      7.509782
  O      -6.362860     -2.629451      7.527393
  N      -7.702594     -4.330133      6.716519
  C      -6.723949     -4.901471      5.813677
  C      -7.020244     -4.658022      4.306682
  C      -8.331085     -5.377405      3.921608
  C      -8.909931     -4.851739      2.608035
  C      -9.392863     -3.395454      2.778904
  C      -8.666247     -2.700737      3.943169
  C      -7.204550     -3.137184      4.032318
  C      -3.105062      3.254115      6.660874
  C      -3.356337      1.817468      6.231426
  C      -2.071266      1.016029      6.197370
  O      -2.420143     -0.330832      5.837771
  C      -1.455305     -1.261639      6.058669
  O      -0.323834     -0.990543      6.425014
  N      -1.974059     -2.512265      5.870532
  C      -1.143724     -3.649392      5.552803
  C      -1.767872     -4.983883      6.006220
  C      -2.298935     -4.872556      7.452141
  C      -1.168849     -4.653152      8.460801
  C      -0.112597     -5.795852      8.412299
  C      -0.355665     -6.775857      7.252266
  C      -0.617256     -6.050432      5.927848
  H      -2.194967      3.544570      3.735418
  H      -1.032083      3.412275      2.400191
  H      -1.851737      1.964611      3.012405
  H      -2.885356      2.734835      0.833071
  H      -3.215406      4.313762      1.544079
  H      -5.244336      2.905252      1.502186
  H      -4.771929      3.322492      3.180637
  H      -4.418353     -0.945082      3.191453
  H      -4.651348     -1.616886      0.362294
  H      -5.117820     -2.677296      1.679514
  H      -3.010918     -3.596639     -0.736881
  H      -3.008186     -1.853518     -0.697295
  H      -0.865112     -2.744852     -1.582165
  H      -0.517329     -3.493573     -0.045145
  H       0.576780     -1.488330      0.289978
  H      -0.487252     -0.580885     -0.759037
  H      -2.046827     -0.127991      0.922298
  H      -0.589317     -0.211050      1.895103
  H      -1.077152     -2.696736      2.272598
  H      -2.251050     -1.608812      3.005375
  H      -9.327484      0.679017     10.186833
  H      -8.866343     -0.371506     11.530487
  H     -10.552135     -0.018369     11.220215
  H     -10.430828     -1.297297      9.019569
  H      -9.975780     -2.345955     10.366653
  H      -7.582217     -1.945622      9.876845
  H      -8.038151     -0.908970      8.523577
  H      -8.598876     -4.781317      6.855672
  H      -6.635703     -5.987437      5.996600
  H      -5.765437     -4.427982      6.063286
  H      -8.198098     -6.466815      3.909105
  H      -9.061621     -5.182152      4.722972
  H      -9.729213     -5.497049      2.259896
  H      -8.131636     -4.894599      1.829157
  H      -9.218546     -2.838797      1.845560
  H     -10.478818     -3.373828      2.955054
  H      -9.176973     -2.914249      4.895085
  H      -8.709720     -1.608829      3.818142
  H      -6.673407     -2.554996      4.794727
  H      -6.712460     -2.908597      3.076051
  H      -4.042855      3.824081      6.685465
  H      -2.417539      3.765669      5.970299
  H      -2.661396      3.299246      7.661294
  H      -4.055082      1.331164      6.930174
  H      -3.825149      1.783858      5.240485
  H      -1.570350      1.015315      7.171454
  H      -1.361355      1.416160      5.455209
  H      -2.819427     -2.564006      5.285210
  H      -0.154001     -3.503445      5.990452
  H      -1.032341     -3.727340      4.454699
  H      -3.020600     -4.044402      7.494339
  H      -2.852820     -5.792327      7.702012
  H      -0.687621     -3.679730      8.248615
  H      -1.597463     -4.561719      9.475889
  H      -0.119475     -6.362718      9.360269
  H       0.900165     -5.365307      8.315320
  H      -1.214614     -7.426396      7.499496
  H       0.509179     -7.449570      7.137784
  H      -0.829547     -6.778630      5.128552
  H       0.310455     -5.540269      5.618927
  N      -4.285878     -2.821327      4.197121
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.700362398387
  N      -3.121768     -4.070871      1.905490
  C      -2.441001     -5.171172      1.222547
  C      -2.364448     -6.440291      2.061662
  N      -3.579966     -6.661524      2.836802
  C      -4.812138     -6.877277      2.092744
  C      -6.005648     -6.486071      2.948484
  N      -5.842377     -5.159958      3.560173
  Mo     -4.003432     -4.381971      3.674821
  N      -2.908012     -5.319157      5.090821
  C      -3.422996     -6.689154      5.300322
  C      -3.382583     -7.527534      4.005482
  H      -4.459810     -6.655771      5.677319
  H      -2.838308     -7.209499      6.072897
  H      -4.159056     -8.307112      4.034211
  H      -2.415962     -8.042810      3.913300
  H      -6.886751     -6.521602      2.294967
  H      -6.169262     -7.256419      3.725153
  H      -4.777809     -6.232531      1.205792
  H      -4.930067     -7.924508      1.747385
  H      -1.397473     -4.898147      0.988277
  H      -2.925285     -5.389244      0.252355
  H      -1.553208     -6.331486      2.795343
  H      -2.115783     -7.301546      1.407551
  C      -1.945340      3.036492      2.732463
  C      -3.052001      3.238136      1.682691
  C      -4.441122      2.777356      2.146774
  O      -4.463418      1.402772      2.601302
  C      -4.445066      0.463657      1.604245
  O      -4.436015      0.726334      0.391389
  N      -4.421223     -0.777763      2.140820
  C      -4.337006     -1.954812      1.313093
  C      -2.945147     -2.709506      1.269914
  C      -2.529789     -2.732661     -0.244410
  C      -1.026857     -2.652477     -0.505406
  C      -0.411013     -1.325443      0.054107
  C      -1.178952     -0.810551      1.283942
  C      -1.818030     -1.977905      2.068030
  C      -9.490641     -0.541454     10.930426
  C      -9.608951     -1.696283      9.964332
  C      -8.304141     -1.891432      9.198378
  O      -8.491583     -3.012105      8.324931
  C      -7.427987     -3.260683      7.514915
  O      -6.372053     -2.643172      7.528647
  N      -7.727878     -4.304074      6.713593
  C      -6.761807     -4.857243      5.791044
  C      -7.045837     -4.611747      4.280525
  C      -8.355780     -5.328796      3.890792
  C      -8.923050     -4.809044      2.570206
  C      -9.404503     -3.352192      2.729405
  C      -8.685180     -2.653838      3.894446
  C      -7.225866     -3.091820      3.995999
  C      -3.095447      3.309598      6.591917
  C      -3.344724      1.871500      6.160330
  C      -2.060701      1.060826      6.143584
  O      -2.404361     -0.293979      5.785537
  C      -1.446702     -1.246425      6.027945
  O      -0.323646     -1.009781      6.381934
  N      -1.983496     -2.482136      5.859995
  C      -1.165823     -3.631170      5.568184
  C      -1.813004     -4.952138      6.032132
  C      -2.360914     -4.818027      7.469731
  C      -1.237870     -4.592480      8.490908
  C      -0.192755     -5.734931      8.476146
  C      -0.429263     -6.725774      7.328130
  C      -0.667102     -6.023653      5.989590
  H      -2.182767      3.566221      3.675927
  H      -0.969737      3.418412      2.365615
  H      -1.819031      1.970943      2.971471
  H      -2.792318      2.714264      0.743168
  H      -3.145217      4.307409      1.429419
  H      -5.193531      2.905956      1.337535
  H      -4.769533      3.346705      3.043228
  H      -4.437742     -0.910546      3.162110
  H      -4.604492     -1.629297      0.291825
  H      -5.109058     -2.668346      1.642285
  H      -2.997119     -3.587977     -0.772487
  H      -2.969477     -1.829540     -0.706087
  H      -0.850689     -2.726841     -1.591172
  H      -0.511789     -3.529089     -0.052052
  H       0.644220     -1.494594      0.326468
  H      -0.405699     -0.535709     -0.737163
  H      -1.965340     -0.110131      0.951964
  H      -0.508992     -0.225373      1.949606
  H      -1.045802     -2.733678      2.298817
  H      -2.213001     -1.641994      3.035097
  H      -9.267700      0.400503     10.392810
  H      -8.683425     -0.709212     11.662743
  H     -10.436818     -0.409204     11.490423
  H     -10.429391     -1.517199      9.251668
  H      -9.860802     -2.621922     10.511774
  H      -7.460513     -2.098261      9.881041
  H      -8.032905     -1.004169      8.589917
  H      -8.621706     -4.761421      6.862429
  H      -6.684159     -5.943814      5.962745
  H      -5.800301     -4.393934      6.048607
  H      -8.225178     -6.417983      3.886207
  H      -9.091734     -5.127395      4.685347
  H      -9.740745     -5.453693      2.220980
  H      -8.139738     -4.857349      1.797173
  H      -9.222932     -2.800316      1.794469
  H     -10.490767     -3.328323      2.898685
  H      -9.203076     -2.862055      4.843498
  H      -8.725858     -1.563437      3.763394
  H      -6.701059     -2.506865      4.757128
  H      -6.727448     -2.868471      3.042308
  H      -4.029767      3.887488      6.605327
  H      -2.393694      3.814556      5.907581
  H      -2.666080      3.351844      7.602397
  H      -4.057707      1.391243      6.852931
  H      -3.800091      1.839468      5.159131
  H      -1.574238      1.062076      7.131371
  H      -1.337708      1.456127      5.409019
  H      -2.830978     -2.522947      5.266670
  H      -0.173074     -3.495205      6.022016
  H      -1.043847     -3.722328      4.470314
  H      -3.075849     -3.984770      7.490945
  H      -2.926881     -5.730393      7.721908
  H      -0.744259     -3.631690      8.271059
  H      -1.674531     -4.479842      9.495794
  H      -0.214753     -6.283628      9.426699
  H       0.821577     -5.313746      8.389258
  H      -1.297037     -7.362387      7.572171
  H       0.431112     -7.407279      7.237419
  H      -0.872057     -6.763690      5.205840
  H       0.266790     -5.523973      5.682862
  N      -4.291953     -2.785234      4.171931
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.700462029651
  N      -3.105688     -4.054567      1.914089
  C      -2.430721     -5.152178      1.218688
  C      -2.345503     -6.427965      2.051014
  N      -3.559328     -6.655059      2.829772
  C      -4.791178     -6.865833      2.083992
  C      -5.985232     -6.478549      2.941465
  N      -5.824787     -5.153169      3.565017
  Mo     -3.984757     -4.380306      3.683809
  N      -2.889042     -5.329218      5.094186
  C      -3.404849     -6.700409      5.292509
  C      -3.360076     -7.527494      3.992375
  H      -4.441195     -6.669256      5.666015
  H      -2.821832     -7.227841      6.061034
  H      -4.132077     -8.307914      4.016001
  H      -2.391811     -8.038580      3.896250
  H      -6.866159     -6.508879      2.287508
  H      -6.146083     -7.255778      3.713806
  H      -4.760948     -6.216125      1.200754
  H      -4.905844     -7.911437      1.732852
  H      -1.389223     -4.877402      0.974735
  H      -2.924014     -5.365116      0.252300
  H      -1.531104     -6.322485      2.780464
  H      -2.097831     -7.284821      1.390466
  C      -1.924634      3.051943      2.716804
  C      -3.048737      3.262356      1.707985
  C      -4.410878      2.784000      2.199588
  O      -4.421239      1.398195      2.626004
  C      -4.431578      0.473247      1.630339
  O      -4.476702      0.760418      0.449817
  N      -4.402124     -0.774678      2.156725
  C      -4.328478     -1.951867      1.329843
  C      -2.944545     -2.709828      1.272348
  C      -2.548931     -2.775761     -0.218933
  C      -1.062697     -2.715085     -0.500317
  C      -0.480222     -1.391022     -0.003516
  C      -1.242042     -0.844977      1.205686
  C      -1.833880     -1.969194      2.015042
  C      -9.574547     -0.506873     10.890582
  C      -9.663058     -1.674103      9.926121
  C      -8.342846     -1.866611      9.188195
  O      -8.505297     -3.004262      8.318217
  C      -7.430319     -3.257805      7.519851
  O      -6.385244     -2.619178      7.535737
  N      -7.714181     -4.316541      6.720961
  C      -6.744341     -4.864200      5.795531
  C      -7.030054     -4.606231      4.286908
  C      -8.345773     -5.315653      3.890712
  C      -8.912668     -4.781190      2.573200
  C      -9.389900     -3.322344      2.744067
  C      -8.666279     -2.636753      3.915846
  C      -7.206641     -3.081672      4.013913
  C      -3.141823      3.338663      6.591256
  C      -3.369617      1.869612      6.182899
  C      -2.072842      1.069064      6.184254
  O      -2.398681     -0.304114      5.831371
  C      -1.431312     -1.250250      6.072585
  O      -0.276875     -1.000485      6.462943
  N      -1.972155     -2.490861      5.882662
  C      -1.148333     -3.638266      5.581977
  C      -1.793874     -4.968133      6.037902
  C      -2.327014     -4.834067      7.478313
  C      -1.192545     -4.620081      8.482216
  C      -0.154446     -5.769457      8.459631
  C      -0.413180     -6.757430      7.319640
  C      -0.656578     -6.051725      5.984776
  H      -2.141169      3.569560      3.671931
  H      -0.968833      3.444875      2.327813
  H      -1.787827      1.977360      2.936807
  H      -2.813754      2.754217      0.756815
  H      -3.149913      4.338691      1.476358
  H      -5.175042      2.921262      1.422817
  H      -4.710197      3.333729      3.104776
  H      -4.427817     -0.911418      3.190412
  H      -4.605107     -1.625683      0.316842
  H      -5.093462     -2.667534      1.661434
  H      -3.005837     -3.633090     -0.704686
  H      -3.002480     -1.893127     -0.689299
  H      -0.897401     -2.826168     -1.561094
  H      -0.529455     -3.561211     -0.039363
  H       0.575533     -1.547154      0.247946
  H      -0.504602     -0.641793     -0.800787
  H      -2.042877     -0.168109      0.880667
  H      -0.589916     -0.245264      1.825224
  H      -1.050503     -2.709671      2.243026
  H      -2.220167     -1.606411      2.963152
  H      -9.352935      0.438627     10.359459
  H      -8.774332     -0.668291     11.636699
  H     -10.532084     -0.376570     11.428854
  H     -10.478587     -1.503573      9.199206
  H      -9.911625     -2.603563     10.469870
  H      -7.504569     -2.064409      9.886485
  H      -8.072069     -0.976138      8.583457
  H      -8.607705     -4.777230      6.863695
  H      -6.668161     -5.952449      5.958818
  H      -5.780023     -4.402324      6.054030
  H      -8.219998     -6.405608      3.877283
  H      -9.080507     -5.117805      4.686521
  H      -9.734751     -5.420852      2.217462
  H      -8.129651     -4.825656      1.800215
  H      -9.207099     -2.762203      1.813943
  H     -10.477539     -3.296715      2.913188
  H      -9.184269     -2.851349      4.863026
  H      -8.702849     -1.543543      3.794041
  H      -6.678650     -2.503924      4.780893
  H      -6.708710     -2.852065      3.062730
  H      -4.087477      3.907926      6.586005
  H      -2.447782      3.844747      5.899829
  H      -2.709741      3.411261      7.613062
  H      -4.075054      1.386757      6.880440
  H      -3.827102      1.812830      5.174007
  H      -1.585406      1.086922      7.180927
  H      -1.354380      1.470080      5.449212
  H      -2.817488     -2.532870      5.287882
  H      -0.156679     -3.498821      6.040186
  H      -1.021409     -3.723962      4.479192
  H      -3.032871     -3.993428      7.504225
  H      -2.896123     -5.739468      7.738489
  H      -0.699633     -3.666551      8.253262
  H      -1.612688     -4.502584      9.488775
  H      -0.163860     -6.313552      9.413829
  H       0.859334     -5.357849      8.354926
  H      -1.281286     -7.384393      7.572698
  H       0.439813     -7.446068      7.221358
  H      -0.876106     -6.789145      5.202275
  H       0.279135     -5.561924      5.671260
  N      -4.273446     -2.790274      4.196824
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.701767941079
  N      -3.121524     -4.059230      1.906556
  C      -2.444095     -5.146490      1.193822
  C      -2.340716     -6.428059      2.013996
  N      -3.547136     -6.670201      2.805771
  C      -4.790768     -6.888152      2.069065
  C      -5.983199     -6.515014      2.948524
  N      -5.826589     -5.192930      3.574473
  Mo     -3.984064     -4.406757      3.680474
  N      -2.863191     -5.362131      5.077568
  C      -3.363010     -6.733775      5.270496
  C      -3.324174     -7.549317      3.963296
  H      -4.395583     -6.716187      5.654469
  H      -2.765802     -7.257772      6.031495
  H      -4.089990     -8.340936      3.990894
  H      -2.346941     -8.048673      3.854035
  H      -6.879331     -6.547422      2.300875
  H      -6.130446     -7.296135      3.723918
  H      -4.778755     -6.231286      1.182535
  H      -4.900060     -7.932818      1.713032
  H      -1.405887     -4.865090      0.940200
  H      -2.949171     -5.353262      0.228728
  H      -1.518910     -6.322136      2.735813
  H      -2.092797     -7.277780      1.344447
  C      -2.029039      3.014111      2.808047
  C      -3.135333      3.220159      1.790094
  C      -4.494289      2.768194      2.267021
  O      -4.502122      1.387745      2.705037
  C      -4.490985      0.458002      1.694447
  O      -4.515411      0.746077      0.496637
  N      -4.444731     -0.802345      2.201056
  C      -4.363798     -1.965877      1.352829
  C      -2.966891     -2.696788      1.279264
  C      -2.536812     -2.743612     -0.237483
  C      -1.011659     -2.651837     -0.490574
  C      -0.439139     -1.320387      0.024044
  C      -1.245915     -0.791492      1.243193
  C      -1.855161     -1.937263      2.053779
  C      -9.625455     -0.218913     10.749151
  C      -9.700324     -1.444836      9.805953
  C      -8.381698     -1.721663      9.130781
  O      -8.530345     -2.903286      8.278651
  C      -7.432936     -3.227974      7.504378
  O      -6.383337     -2.597488      7.519665
  N      -7.703427     -4.329667      6.714343
  C      -6.723659     -4.902774      5.812272
  C      -7.022921     -4.656501      4.307394
  C      -8.339370     -5.370783      3.925849
  C      -8.920595     -4.841300      2.613923
  C      -9.399026     -3.382669      2.789508
  C      -8.665017     -2.692608      3.952920
  C      -7.203423     -3.134338      4.035052
  C      -3.095300      3.260374      6.660307
  C      -3.337295      1.817213      6.227542
  C      -2.049822      1.016777      6.207662
  O      -2.392981     -0.329208      5.833077
  C      -1.427860     -1.265152      6.053247
  O      -0.270158     -0.998144      6.433651
  N      -1.964403     -2.512394      5.861061
  C      -1.137939     -3.657801      5.550478
  C      -1.766164     -4.993304      6.006738
  C      -2.288934     -4.873731      7.453677
  C      -1.151461     -4.653216      8.449540
  C      -0.095848     -5.796617      8.402308
  C      -0.353582     -6.783856      7.256324
  C      -0.620071     -6.067242      5.929825
  H      -2.246269      3.542385      3.734924
  H      -1.080471      3.380632      2.429385
  H      -1.901743      1.953993      3.052138
  H      -2.900025      2.701497      0.861769
  H      -3.226231      4.288934      1.538748
  H      -5.241923      2.899254      1.484187
  H      -4.798860      3.324355      3.152849
  H      -4.451005     -0.942863      3.210753
  H      -4.654399     -1.636199      0.356046
  H      -5.112439     -2.692572      1.678377
  H      -2.984624     -3.612413     -0.741304
  H      -2.986525     -1.866646     -0.723789
  H      -0.811103     -2.750873     -1.581502
  H      -0.477556     -3.480748     -0.016431
  H       0.625838     -1.461400      0.306682
  H      -0.448724     -0.577438     -0.786300
  H      -2.053072     -0.125878      0.900379
  H      -0.593211     -0.181249      1.892364
  H      -1.060391     -2.663112      2.293611
  H      -2.266145     -1.587893      3.021079
  H      -9.355846      0.692059     10.206696
  H      -8.876808     -0.371412     11.538884
  H     -10.579888     -0.027814     11.239203
  H     -10.465652     -1.280683      9.031715
  H      -9.996771     -2.341178     10.367865
  H      -7.590875     -1.915067      9.870052
  H      -8.069340     -0.870265      8.519157
  H      -8.598399     -4.784151      6.851282
  H      -6.639747     -5.988920      5.993148
  H      -5.761613     -4.435008      6.057972
  H      -8.211350     -6.460836      3.912734
  H      -9.066392     -5.172513      4.729408
  H      -9.744713     -5.483740      2.267422
  H      -8.144966     -4.885873      1.832350
  H      -9.227380     -2.824099      1.857030
  H     -10.484776     -3.358754      2.970518
  H      -9.172522     -2.906366      4.906141
  H      -8.705265     -1.599458      3.830455
  H      -6.666741     -2.553966      4.797613
  H      -6.715023     -2.905879      3.077160
  H      -4.035777      3.830208      6.668672
  H      -2.401159      3.771572      5.980469
  H      -2.663266      3.310195      7.669700
  H      -4.042452      1.329505      6.913417
  H      -3.794937      1.784107      5.229814
  H      -1.560387      1.010243      7.189882
  H      -1.332736      1.422744      5.479125
  H      -2.811657     -2.562450      5.279398
  H      -0.151495     -3.513621      5.994868
  H      -1.016690     -3.743953      4.451427
  H      -3.006826     -4.041359      7.494494
  H      -2.844703     -5.789444      7.713341
  H      -0.672205     -3.685170      8.226109
  H      -1.568816     -4.552537      9.465110
  H      -0.088865     -6.352863      9.356615
  H       0.914165     -5.369439      8.287317
  H      -1.212778     -7.425733      7.514748
  H       0.506586     -7.463116      7.141800
  H      -0.842625     -6.801085      5.139240
  H       0.307135     -5.565532      5.609847
  N      -4.274369     -2.828667      4.204804
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.702039367720
  N      -3.121577     -4.077627      1.898094
  C      -2.457087     -5.183164      1.204362
  C      -2.361682     -6.447728      2.045159
  N      -3.567062     -6.671667      2.835472
  C      -4.809545     -6.901734      2.104205
  C      -5.999508     -6.510060      2.970230
  N      -5.832954     -5.180551      3.568128
  Mo     -3.995381     -4.391932      3.675278
  N      -2.887508     -5.323345      5.088612
  C      -3.393382     -6.693543      5.303545
  C      -3.349336     -7.533387      4.008866
  H      -4.429885     -6.666488      5.684036
  H      -2.804002     -7.207086      6.077468
  H      -4.114856     -8.329403      4.045343
  H      -2.372842     -8.032952      3.912961
  H      -6.891272     -6.552245      2.322309
  H      -6.158166     -7.273260      3.755833
  H      -4.788767     -6.263209      1.207908
  H      -4.926330     -7.952616      1.769100
  H      -1.419490     -4.912075      0.943726
  H      -2.966021     -5.408048      0.245917
  H      -1.541135     -6.331704      2.768001
  H      -2.117742     -7.310521      1.391296
  C      -1.960960      3.013569      2.801487
  C      -3.060061      3.214814      1.751536
  C      -4.442288      2.753694      2.210087
  O      -4.451604      1.376897      2.657202
  C      -4.444938      0.444255      1.653377
  O      -4.465984      0.722179      0.446084
  N      -4.408900     -0.808675      2.170214
  C      -4.348656     -1.968207      1.324679
  C      -2.961851     -2.720502      1.253485
  C      -2.559426     -2.756223     -0.265116
  C      -1.058077     -2.665806     -0.544023
  C      -0.473310     -1.331423     -0.015343
  C      -1.230678     -0.812354      1.220541
  C      -1.831007     -1.978989      2.019560
  C      -9.588711     -0.490553     10.898990
  C      -9.688358     -1.639144      9.926213
  C      -8.375223     -1.827697      9.171812
  O      -8.540206     -2.944071      8.287831
  C      -7.457306     -3.213957      7.493283
  O      -6.399902     -2.601974      7.522930
  N      -7.733680     -4.285980      6.691565
  C      -6.751124     -4.858456      5.793854
  C      -7.032876     -4.623277      4.282433
  C      -8.348277     -5.333766      3.896294
  C      -8.907710     -4.818771      2.570055
  C      -9.377805     -3.353000      2.716516
  C      -8.655027     -2.650539      3.877380
  C      -7.197424     -3.102165      3.984776
  C      -3.028432      3.286107      6.673654
  C      -3.296056      1.860433      6.221541
  C      -2.027132      1.044965      6.186152
  O      -2.387774     -0.291604      5.800845
  C      -1.436120     -1.241722      6.020563
  O      -0.304867     -0.995085      6.383383
  N      -1.970942     -2.481637      5.841398
  C      -1.149986     -3.632533      5.555190
  C      -1.794434     -4.947116      6.023367
  C      -2.336337     -4.798744      7.456213
  C      -1.210172     -4.560894      8.464793
  C      -0.157196     -5.695525      8.455705
  C      -0.400516     -6.703753      7.326400
  C      -0.648217     -6.017645      5.982498
  H      -2.205035      3.533097      3.742941
  H      -0.992782      3.400505      2.441449
  H      -1.829649      1.948123      3.035813
  H      -2.800097      2.697318      0.815103
  H      -3.154187      4.284186      1.499560
  H      -5.187294      2.879392      1.405610
  H      -4.770766      3.314467      3.100608
  H      -4.395773     -0.959962      3.142652
  H      -4.635693     -1.625767      0.327649
  H      -5.112006     -2.687721      1.653013
  H      -3.015730     -3.623707     -0.777945
  H      -3.011860     -1.869556     -0.726903
  H      -0.883647     -2.754089     -1.636043
  H      -0.522113     -3.509089     -0.097131
  H       0.573258     -1.481444      0.228542
  H      -0.504808     -0.569523     -0.796335
  H      -2.025831     -0.128679      0.907256
  H      -0.559398     -0.213456      1.869900
  H      -1.050050     -2.724002      2.232761
  H      -2.211396     -1.636607      2.989956
  H      -9.361645      0.448669     10.378241
  H      -8.788800     -0.661701     11.627819
  H     -10.540336     -0.365301     11.449053
  H     -10.502238     -1.456681      9.211532
  H      -9.945185     -2.562820     10.464612
  H      -7.538633     -2.037605      9.852132
  H      -8.104616     -0.941274      8.578272
  H      -8.628528     -4.741956      6.826753
  H      -6.673366     -5.943412      5.977731
  H      -5.788868     -4.394719      6.048577
  H      -8.226462     -6.426369      3.901405
  H      -9.085659     -5.119187      4.688248
  H      -9.731439     -5.459944      2.224124
  H      -8.120713     -4.880486      1.798520
  H      -9.188571     -2.808806      1.776685
  H     -10.467128     -3.317680      2.883883
  H      -9.178764     -2.846517      4.827973
  H      -8.685243     -1.559036      3.736240
  H      -6.666543     -2.513944      4.741908
  H      -6.693742     -2.891010      3.027934
  H      -3.953170      3.867780      6.700159
  H      -2.329216      3.802018      5.995405
  H      -2.597383      3.305611      7.678211
  H      -4.005805      1.369195      6.909958
  H      -3.754994      1.850475      5.226733
  H      -1.544501      1.016890      7.166831
  H      -1.301793      1.452726      5.461032
  H      -2.816681     -2.529482      5.257929
  H      -0.166569     -3.494370      6.012313
  H      -1.016635     -3.732863      4.463898
  H      -3.053389     -3.967563      7.470539
  H      -2.897250     -5.703147      7.722092
  H      -0.725043     -3.607438      8.234415
  H      -1.640071     -4.440909      9.464013
  H      -0.163700     -6.229153      9.414311
  H       0.853995     -5.268289      8.349432
  H      -1.266014     -7.337264      7.583728
  H       0.459950     -7.385868      7.239522
  H      -0.860407     -6.766137      5.207379
  H       0.283338     -5.521527      5.662625
  N      -4.281824     -2.801695      4.172240
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.700960199708
  N      -3.123356     -4.066375      1.903300
  C      -2.465897     -5.166548      1.195987
  C      -2.364675     -6.438871      2.029901
  N      -3.566145     -6.665850      2.827130
  C      -4.806083     -6.887909      2.100472
  C      -5.992775     -6.498118      2.966936
  N      -5.832877     -5.168251      3.574659
  Mo     -3.994108     -4.389276      3.678312
  N      -2.885647     -5.330430      5.085407
  C      -3.394952     -6.703096      5.286812
  C      -3.349163     -7.533121      3.989823
  H      -4.430655     -6.676252      5.662187
  H      -2.808298     -7.225832      6.056368
  H      -4.110534     -8.324896      4.019882
  H      -2.374945     -8.031733      3.889453
  H      -6.876837     -6.538820      2.322178
  H      -6.145107     -7.268301      3.747224
  H      -4.788471     -6.246684      1.211046
  H      -4.919916     -7.936706      1.760926
  H      -1.430687     -4.893669      0.925669
  H      -2.983239     -5.382435      0.242677
  H      -1.538309     -6.328409      2.746088
  H      -2.126762     -7.297943      1.368901
  C      -1.970572      3.060461      2.757630
  C      -3.083486      3.271491      1.729975
  C      -4.458108      2.781716      2.201337
  O      -4.470272      1.392802      2.622315
  C      -4.457172      0.463286      1.616906
  O      -4.473113      0.743265      0.426931
  N      -4.432521     -0.781683      2.143408
  C      -4.341792     -1.956608      1.311531
  C      -2.953080     -2.712709      1.263908
  C      -2.548230     -2.754208     -0.242647
  C      -1.047016     -2.671288     -0.507900
  C      -0.448809     -1.340627      0.019991
  C      -1.217213     -0.820498      1.243715
  C      -1.831948     -1.974979      2.038231
  C      -9.545956     -0.406101     10.820086
  C      -9.640711     -1.626486      9.887366
  C      -8.335792     -1.864937      9.162319
  O      -8.507792     -3.024180      8.315097
  C      -7.428459     -3.291946      7.528395
  O      -6.380133     -2.663481      7.540765
  N      -7.718267     -4.332145      6.735495
  C      -6.753574     -4.870771      5.805322
  C      -7.038657     -4.620382      4.294570
  C      -8.350445     -5.336354      3.902594
  C      -8.917414     -4.812331      2.582102
  C      -9.398770     -3.354491      2.743880
  C      -8.678249     -2.659033      3.911101
  C      -7.218352     -3.099149      4.012164
  C      -3.089986      3.308000      6.639905
  C      -3.328222      1.860714      6.197309
  C      -2.039297      1.052868      6.198857
  O      -2.370261     -0.307797      5.817335
  C      -1.413736     -1.261707      6.050848
  O      -0.291757     -1.030441      6.419472
  N      -1.952692     -2.491277      5.861380
  C      -1.136636     -3.642171      5.574443
  C      -1.788784     -4.968033      6.028038
  C      -2.335750     -4.843010      7.469391
  C      -1.212721     -4.619165      8.491526
  C      -0.157648     -5.754450      8.463481
  C      -0.398141     -6.743964      7.315461
  C      -0.642601     -6.040497      5.978587
  H      -2.207351      3.575567      3.717455
  H      -1.003192      3.465683      2.385161
  H      -1.832081      1.982280      2.971790
  H      -2.827855      2.761893      0.775517
  H      -3.185239      4.349393      1.501318
  H      -5.214841      2.918000      1.411255
  H      -4.777046      3.332779      3.107433
  H      -4.462285     -0.917394      3.199317
  H      -4.609768     -1.629013      0.289967
  H      -5.108593     -2.674721      1.637121
  H      -3.004411     -3.614308     -0.752545
  H      -3.000402     -1.861343     -0.713170
  H      -0.871919     -2.767355     -1.581030
  H      -0.520229     -3.534774     -0.040898
  H       0.614824     -1.496071      0.283001
  H      -0.462117     -0.564688     -0.779955
  H      -2.016549     -0.130949      0.915190
  H      -0.557660     -0.225933      1.892213
  H      -1.046838     -2.721258      2.260812
  H      -2.223452     -1.634418      3.000218
  H      -9.310617      0.513759     10.247418
  H      -8.762372     -0.536512     11.590776
  H     -10.492842     -0.235891     11.344479
  H     -10.439459     -1.479468      9.139695
  H      -9.902216     -2.532822     10.465154
  H      -7.513740     -2.044148      9.873538
  H      -8.055794     -1.002560      8.531377
  H      -8.612549     -4.788563      6.879183
  H      -6.674815     -5.958468      5.968630
  H      -5.792004     -4.405922      6.063356
  H      -8.221449     -6.425855      3.896776
  H      -9.086461     -5.135182      4.696157
  H      -9.736616     -5.455860      2.230456
  H      -8.133401     -4.859371      1.810192
  H      -9.217321     -2.799408      1.810417
  H     -10.485971     -3.331368      2.912604
  H      -9.196457     -2.869260      4.859170
  H      -8.717614     -1.567587      3.781991
  H      -6.691723     -2.515606      4.773536
  H      -6.721525     -2.874248      3.058950
  H      -4.024612      3.885994      6.637638
  H      -2.378294      3.820775      5.969162
  H      -2.675121      3.346730      7.661381
  H      -4.049534      1.370177      6.875822
  H      -3.771097      1.831655      5.186335
  H      -1.568916      1.047041      7.200850
  H      -1.304727      1.463305      5.483493
  H      -2.807255     -2.520962      5.269917
  H      -0.148934     -3.506825      6.045858
  H      -0.991004     -3.734820      4.477523
  H      -3.051460     -4.009515      7.497202
  H      -2.900431     -5.760641      7.717151
  H      -0.726912     -3.649581      8.278832
  H      -1.648948     -4.518029      9.500795
  H      -0.162622     -6.305628      9.414187
  H       0.851171     -5.325013      8.364069
  H      -1.264811     -7.380801      7.563067
  H       0.462172     -7.425104      7.220090
  H      -0.852810     -6.780863      5.197172
  H       0.288320     -5.540990      5.665230
  N      -4.272226     -2.790633      4.184357
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.703429829861
  N      -3.128627     -4.047319      1.902450
  C      -2.474377     -5.140547      1.178915
  C      -2.358495     -6.418103      2.002923
  N      -3.555972     -6.654977      2.807335
  C      -4.802091     -6.876937      2.082054
  C      -5.987005     -6.496873      2.965000
  N      -5.829543     -5.169167      3.582893
  Mo     -3.986388     -4.387878      3.680465
  N      -2.865601     -5.340982      5.076114
  C      -3.373264     -6.712455      5.268064
  C      -3.326611     -7.529076      3.963846
  H      -4.408687     -6.689991      5.646185
  H      -2.782960     -7.239525      6.031669
  H      -4.082020     -8.326583      3.992187
  H      -2.345907     -8.017803      3.855637
  H      -6.885512     -6.534207      2.324775
  H      -6.126938     -7.273389      3.746099
  H      -4.797617     -6.230194      1.191641
  H      -4.913258     -7.925200      1.736539
  H      -1.442507     -4.863990      0.897498
  H      -3.003325     -5.350916      0.229143
  H      -1.529209     -6.309449      2.714580
  H      -2.118854     -7.270277      1.333400
  C      -1.970628      2.982439      2.811035
  C      -3.042056      3.185558      1.739823
  C      -4.440164      2.775544      2.171933
  O      -4.494285      1.406077      2.636977
  C      -4.490745      0.472417      1.644938
  O      -4.510154      0.748302      0.450888
  N      -4.441160     -0.777438      2.168249
  C      -4.357768     -1.950628      1.332979
  C      -2.966016     -2.692636      1.274261
  C      -2.531204     -2.753271     -0.225669
  C      -1.016843     -2.677560     -0.470792
  C      -0.444864     -1.348262      0.032294
  C      -1.248354     -0.811656      1.237307
  C      -1.861105     -1.943768      2.045690
  C      -9.639796     -0.381322     10.829581
  C      -9.711953     -1.566527      9.872068
  C      -8.393092     -1.771288      9.147798
  O      -8.540047     -2.935408      8.288935
  C      -7.446784     -3.221144      7.512955
  O      -6.408554     -2.568507      7.528149
  N      -7.708200     -4.320483      6.731555
  C      -6.730564     -4.878570      5.818108
  C      -7.028988     -4.630696      4.311642
  C      -8.343440     -5.345629      3.925838
  C      -8.921961     -4.817305      2.612266
  C      -9.404364     -3.363010      2.788757
  C      -8.674411     -2.673494      3.954923
  C      -7.213559     -3.110494      4.039509
  C      -3.121927      3.311983      6.620144
  C      -3.341577      1.863540      6.177770
  C      -2.045917      1.049190      6.223900
  O      -2.368915     -0.302455      5.830494
  C      -1.406494     -1.251900      6.070377
  O      -0.248552     -1.003179      6.465664
  N      -1.952601     -2.492422      5.860922
  C      -1.128778     -3.642406      5.560566
  C      -1.769056     -4.978138      6.012104
  C      -2.294927     -4.857957      7.459016
  C      -1.160369     -4.644077      8.461398
  C      -0.103602     -5.785411      8.409841
  C      -0.366491     -6.774332      7.267770
  C      -0.630038     -6.061612      5.938441
  H      -2.206715      3.537129      3.716881
  H      -0.994572      3.314862      2.460056
  H      -1.876027      1.934061      3.087890
  H      -2.782243      2.639777      0.830299
  H      -3.101061      4.245336      1.455134
  H      -5.159666      2.908403      1.344311
  H      -4.773920      3.354791      3.045352
  H      -4.445581     -0.908504      3.195621
  H      -4.635572     -1.623856      0.324591
  H      -5.111876     -2.675252      1.657172
  H      -2.974917     -3.617572     -0.720201
  H      -2.978987     -1.878740     -0.719736
  H      -0.819146     -2.787942     -1.541826
  H      -0.486943     -3.511007      0.014670
  H       0.620790     -1.491038      0.314242
  H      -0.456389     -0.606735     -0.781900
  H      -2.052788     -0.141313      0.887044
  H      -0.601106     -0.209928      1.878950
  H      -1.069873     -2.675809      2.293151
  H      -2.269905     -1.590624      3.000180
  H      -9.412955      0.553259     10.298941
  H      -8.849224     -0.533883     11.580310
  H     -10.595985     -0.242667     11.357669
  H     -10.516536     -1.404213      9.135194
  H      -9.966028     -2.485826     10.420096
  H      -7.555231     -1.949766      9.856369
  H      -8.130423     -0.887534      8.533223
  H      -8.598845     -4.790073      6.874550
  H      -6.643402     -5.965690      5.993576
  H      -5.767591     -4.409859      6.064434
  H      -8.213838     -6.433563      3.913418
  H      -9.072269     -5.148128      4.725929
  H      -9.743240     -5.460362      2.263475
  H      -8.146137     -4.858867      1.833588
  H      -9.233722     -2.803301      1.858225
  H     -10.488190     -3.343656      2.967664
  H      -9.181607     -2.889627      4.905938
  H      -8.717509     -1.581850      3.834028
  H      -6.680771     -2.530655      4.802659
  H      -6.727008     -2.879922      3.084182
  H      -4.068868      3.893079      6.573246
  H      -2.388517      3.809204      5.973032
  H      -2.741387      3.368953      7.661691
  H      -4.085591      1.388204      6.829366
  H      -3.749593      1.827400      5.149418
  H      -1.602226      1.042409      7.237625
  H      -1.290877      1.448525      5.530610
  H      -2.800138     -2.534196      5.278719
  H      -0.145123     -3.500923      6.022040
  H      -0.988347     -3.731211      4.459831
  H      -3.008859     -4.023021      7.497574
  H      -2.855802     -5.772104      7.717083
  H      -0.682282     -3.670863      8.246864
  H      -1.580986     -4.553099      9.478782
  H      -0.087448     -6.339031      9.365447
  H       0.902742     -5.357483      8.286227
  H      -1.226934     -7.411401      7.528728
  H       0.490939     -7.456250      7.155483
  H      -0.858595     -6.797016      5.150990
  H       0.300379     -5.567490      5.615649
  N      -4.263985     -2.806289      4.204538
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.704180589531
  N      -3.128859     -4.086440      1.884929
  C      -2.488374     -5.190724      1.164626
  C      -2.369431     -6.457670      2.000332
  N      -3.560421     -6.686808      2.815375
  C      -4.812823     -6.924431      2.102720
  C      -5.993213     -6.534376      2.984833
  N      -5.826390     -5.201742      3.577661
  Mo     -3.987149     -4.410385      3.668031
  N      -2.864383     -5.344974      5.070774
  C      -3.366637     -6.716018      5.281103
  C      -3.319697     -7.548914      3.984322
  H      -4.401250     -6.693538      5.661963
  H      -2.774863     -7.230848      6.052321
  H      -4.070872     -8.357086      4.024545
  H      -2.334901     -8.030932      3.879260
  H      -6.893354     -6.581723      2.348486
  H      -6.137582     -7.296483      3.776190
  H      -4.810230     -6.290211      1.201726
  H      -4.927875     -7.977219      1.773641
  H      -1.458168     -4.921629      0.869638
  H      -3.029999     -5.411262      0.221484
  H      -1.534522     -6.339949      2.706303
  H      -2.135664     -7.317838      1.339356
  C      -2.059076      3.042545      2.823291
  C      -3.173523      3.257670      1.819385
  C      -4.521348      2.758885      2.296148
  O      -4.503218      1.364285      2.695431
  C      -4.470953      0.442761      1.669063
  O      -4.487432      0.740427      0.472802
  N      -4.427778     -0.819223      2.168144
  C      -4.351294     -1.977896      1.318019
  C      -2.960974     -2.722884      1.256438
  C      -2.534560     -2.754887     -0.253375
  C      -1.026924     -2.657306     -0.509770
  C      -0.461388     -1.324304      0.023291
  C      -1.243283     -0.814350      1.251178
  C      -1.845685     -1.981275      2.037739
  C      -9.624615     -0.292390     10.773921
  C      -9.708137     -1.509318      9.838608
  C      -8.399497     -1.748987      9.119611
  O      -8.551072     -2.898452      8.257578
  C      -7.453174     -3.201652      7.485227
  O      -6.398700     -2.585354      7.511960
  N      -7.717503     -4.296989      6.701939
  C      -6.735821     -4.874745      5.807590
  C      -7.024430     -4.645622      4.296205
  C      -8.342577     -5.357800      3.918570
  C      -8.908351     -4.846382      2.592835
  C      -9.378865     -3.379955      2.738385
  C      -8.650554     -2.674068      3.894484
  C      -7.191815     -3.125169      3.995364
  C      -3.000459      3.263660      6.715491
  C      -3.261981      1.829252      6.255293
  C      -1.992821      1.026615      6.217397
  O      -2.348400     -0.312141      5.814086
  C      -1.401844     -1.262532      6.029970
  O      -0.254511     -1.014158      6.426221
  N      -1.942312     -2.500262      5.825550
  C      -1.123982     -3.653779      5.542817
  C      -1.770350     -4.972162      6.004187
  C      -2.307242     -4.829602      7.439670
  C      -1.179384     -4.595099      8.446390
  C      -0.117844     -5.723742      8.421803
  C      -0.370333     -6.734521      7.296741
  C      -0.627880     -6.048049      5.953953
  H      -2.292924      3.531777      3.786404
  H      -1.114814      3.460171      2.450306
  H      -1.903941      1.961500      3.017409
  H      -2.931527      2.769210      0.865655
  H      -3.285979      4.337798      1.605056
  H      -5.275161      2.893893      1.528529
  H      -4.826492      3.287669      3.197852
  H      -4.426971     -0.969904      3.167062
  H      -4.632067     -1.639914      0.319640
  H      -5.110748     -2.702248      1.637767
  H      -2.977156     -3.621109     -0.768833
  H      -2.985893     -1.872565     -0.724542
  H      -0.834344     -2.744155     -1.597527
  H      -0.491085     -3.492909     -0.050797
  H       0.591234     -1.465140      0.285432
  H      -0.487169     -0.565925     -0.763722
  H      -2.042180     -0.137536      0.927965
  H      -0.586158     -0.217560      1.907142
  H      -1.061372     -2.721115      2.256732
  H      -2.237415     -1.648672      3.007707
  H      -9.391472      0.626254     10.214603
  H      -8.841763     -0.425929     11.537014
  H     -10.572480     -0.130978     11.299662
  H     -10.502521     -1.360482      9.089884
  H      -9.972352     -2.411982     10.413775
  H      -7.592577     -1.942771      9.822789
  H      -8.112448     -0.892614      8.515662
  H      -8.612443     -4.749357      6.835548
  H      -6.653907     -5.958161      5.998835
  H      -5.773589     -4.408713      6.055336
  H      -8.221600     -6.450447      3.926922
  H      -9.076183     -5.139799      4.713052
  H      -9.734191     -5.489132      2.252000
  H      -8.124793     -4.909756      1.817751
  H      -9.194988     -2.837629      1.796345
  H     -10.467745     -3.345254      2.911152
  H      -9.169464     -2.867651      4.848213
  H      -8.681767     -1.582376      3.750672
  H      -6.656233     -2.534155      4.748912
  H      -6.693980     -2.916687      3.034796
  H      -3.925570      3.834613      6.742840
  H      -2.305234      3.797267      6.044690
  H      -2.568300      3.282151      7.720360
  H      -3.967938      1.320336      6.934761
  H      -3.720525      1.823350      5.260707
  H      -1.511043      0.992027      7.198859
  H      -1.270037      1.453512      5.501048
  H      -2.792488     -2.542176      5.245298
  H      -0.144888     -3.517641      6.010337
  H      -0.976858     -3.753918      4.451659
  H      -3.025123     -3.998693      7.458439
  H      -2.866957     -5.735988      7.705859
  H      -0.702721     -3.634126      8.223774
  H      -1.606760     -4.489771      9.449876
  H      -0.104053     -6.256101      9.382523
  H       0.887840     -5.289306      8.297415
  H      -1.232903     -7.369292      7.561367
  H       0.490357     -7.415676      7.203574
  H      -0.849409     -6.796124      5.179892
  H       0.302317     -5.554873      5.626626
  N      -4.266083     -2.821579      4.170798
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.704918204402
  N      -3.143364     -4.081975      1.880372
  C      -2.512507     -5.189716      1.158147
  C      -2.382570     -6.451970      2.000961
  N      -3.567569     -6.680245      2.823007
  C      -4.820918     -6.918342      2.117241
  C      -5.998680     -6.526916      2.997470
  N      -5.834272     -5.192219      3.586720
  Mo     -3.995928     -4.402700      3.667890
  N      -2.868456     -5.328913      5.071090
  C      -3.375027     -6.699472      5.284738
  C      -3.323218     -7.537564      3.992709
  H      -4.412136     -6.672125      5.659072
  H      -2.789411     -7.214636      6.060418
  H      -4.068886     -8.349487      4.034947
  H      -2.336928     -8.014420      3.889852
  H      -6.893822     -6.577883      2.362903
  H      -6.139702     -7.288176      3.789051
  H      -4.820625     -6.286379      1.217702
  H      -4.934893     -7.971560      1.790746
  H      -1.486559     -4.921180      0.847982
  H      -3.065639     -5.415894      0.223541
  H      -1.542305     -6.327961      2.700655
  H      -2.151446     -7.315262      1.343004
  C      -1.980112      3.008747      2.871384
  C      -3.046731      3.211319      1.787925
  C      -4.444225      2.745968      2.205621
  O      -4.483048      1.362108      2.633161
  C      -4.469417      0.441442      1.625543
  O      -4.478661      0.731016      0.428072
  N      -4.445254     -0.809594      2.142741
  C      -4.364927     -1.973365      1.301171
  C      -2.972997     -2.719136      1.250164
  C      -2.546699     -2.744937     -0.259646
  C      -1.038937     -2.656780     -0.507819
  C      -0.457747     -1.325060      0.033567
  C      -1.251206     -0.812814      1.253937
  C      -1.863982     -1.973642      2.040843
  C      -9.617975     -0.388745     10.804182
  C      -9.694427     -1.582128      9.863684
  C      -8.382697     -1.784258      9.126495
  O      -8.532102     -2.963187      8.291022
  C      -7.445721     -3.241246      7.509340
  O      -6.404814     -2.595800      7.512686
  N      -7.718333     -4.318593      6.731655
  C      -6.744592     -4.870865      5.815425
  C      -7.032482     -4.632512      4.305199
  C      -8.351986     -5.341262      3.925646
  C      -8.918878     -4.823731      2.602753
  C      -9.387151     -3.357963      2.754165
  C      -8.655590     -2.657050      3.911808
  C      -7.197899     -3.111174      4.009552
  C      -3.057499      3.277321      6.698944
  C      -3.300495      1.862756      6.201040
  C      -2.026614      1.033537      6.226296
  O      -2.364580     -0.297470      5.795504
  C      -1.413193     -1.252029      6.026791
  O      -0.293295     -1.017599      6.405813
  N      -1.947146     -2.483826      5.823595
  C      -1.125384     -3.635455      5.546258
  C      -1.771695     -4.956381      6.004123
  C      -2.309318     -4.822559      7.443679
  C      -1.183192     -4.582855      8.452917
  C      -0.108513     -5.701960      8.417779
  C      -0.358960     -6.711776      7.291518
  C      -0.624447     -6.026977      5.949305
  H      -2.246654      3.542849      3.798995
  H      -0.995474      3.381450      2.537729
  H      -1.867660      1.945866      3.122709
  H      -2.756843      2.689911      0.856555
  H      -3.131530      4.282633      1.534628
  H      -5.166591      2.889010      1.383734
  H      -4.792138      3.297348      3.096281
  H      -4.453485     -0.961222      3.142426
  H      -4.639903     -1.639630      0.293922
  H      -5.126067     -2.695612      1.622225
  H      -2.998004     -3.606648     -0.786325
  H      -2.990634     -1.851142     -0.728992
  H      -0.845044     -2.746378     -1.590834
  H      -0.513876     -3.507259     -0.041318
  H       0.596271     -1.472582      0.307663
  H      -0.466941     -0.556869     -0.760342
  H      -2.050301     -0.139297      0.921179
  H      -0.602881     -0.210963      1.914990
  H      -1.077490     -2.710010      2.269181
  H      -2.272007     -1.635255      3.004720
  H      -9.392005      0.529270     10.256398
  H      -8.838603     -0.527801     11.554835
  H     -10.566602     -0.233603     11.331883
  H     -10.503310     -1.435002      9.134372
  H      -9.935992     -2.494973     10.426376
  H      -7.534087     -1.935978      9.831679
  H      -8.138653     -0.909126      8.482332
  H      -8.610438     -4.777614      6.874077
  H      -6.663754     -5.957084      5.990235
  H      -5.782409     -4.404413      6.066213
  H      -8.233519     -6.433797      3.929979
  H      -9.083770     -5.124629      4.720938
  H      -9.745414     -5.463691      2.259106
  H      -8.136445     -4.884870      1.827766
  H      -9.204541     -2.812665      1.814402
  H     -10.475046     -3.323076      2.928014
  H      -9.173112     -2.852866      4.864769
  H      -8.684878     -1.565247      3.772076
  H      -6.659747     -2.523754      4.762971
  H      -6.702630     -2.901251      3.049441
  H      -3.981773      3.873078      6.674770
  H      -2.305150      3.787952      6.075791
  H      -2.692781      3.277259      7.734102
  H      -4.058910      1.372132      6.835539
  H      -3.699088      1.873171      5.176364
  H      -1.600795      0.989280      7.239973
  H      -1.254771      1.443698      5.551802
  H      -2.798619     -2.521829      5.241736
  H      -0.147748     -3.494152      6.023430
  H      -0.967130     -3.737116      4.455690
  H      -3.030685     -3.993733      7.468018
  H      -2.864430     -5.736980      7.704499
  H      -0.716192     -3.610788      8.237383
  H      -1.613585     -4.488601      9.459903
  H      -0.080698     -6.238425      9.377865
  H       0.892443     -5.256892      8.285089
  H      -1.218334     -7.349860      7.559586
  H       0.504023     -7.389744      7.195303
  H      -0.845539     -6.776836      5.178593
  H       0.301630     -5.530143      5.615862
  N      -4.275455     -2.808510      4.165767
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.705001135814
  N      -3.137787     -4.058460      1.891524
  C      -2.517186     -5.162544      1.155029
  C      -2.387178     -6.432636      1.984036
  N      -3.570970     -6.663081      2.807935
  C      -4.824820     -6.891824      2.101566
  C      -5.999395     -6.499511      2.988309
  N      -5.833864     -5.165303      3.588760
  Mo     -3.991943     -4.390065      3.671977
  N      -2.870138     -5.332782      5.067124
  C      -3.383361     -6.703303      5.264824
  C      -3.327431     -7.528074      3.967120
  H      -4.421928     -6.674438      5.633881
  H      -2.802248     -7.229199      6.036460
  H      -4.068782     -8.338226      4.000970
  H      -2.340181     -8.001231      3.859834
  H      -6.900537     -6.544068      2.357120
  H      -6.134345     -7.266783      3.777444
  H      -4.828052     -6.256876      1.205545
  H      -4.940910     -7.944121      1.770029
  H      -1.494538     -4.897292      0.840766
  H      -3.074939     -5.376441      0.224534
  H      -1.547232     -6.317503      2.681545
  H      -2.158497     -7.289464      1.316758
  C      -1.989224      2.996716      2.807743
  C      -3.049315      3.182474      1.711164
  C      -4.460343      2.771428      2.126146
  O      -4.520034      1.405495      2.598667
  C      -4.497937      0.468122      1.607511
  O      -4.510418      0.737060      0.409444
  N      -4.452019     -0.777163      2.136921
  C      -4.352633     -1.952251      1.304899
  C      -2.957533     -2.698562      1.269935
  C      -2.505243     -2.742278     -0.226439
  C      -0.991645     -2.656634     -0.453277
  C      -0.426853     -1.325950      0.076043
  C      -1.230402     -0.807001      1.283454
  C      -1.856601     -1.959524      2.066909
  C      -9.611204     -0.408020     10.828612
  C      -9.692320     -1.623293      9.899998
  C      -8.387702     -1.831641      9.157439
  O      -8.542495     -2.968384      8.295467
  C      -7.451045     -3.237965      7.520966
  O      -6.405704     -2.605664      7.544994
  N      -7.713758     -4.316386      6.742376
  C      -6.741889     -4.862962      5.819171
  C      -7.033920     -4.615761      4.310662
  C      -8.347402     -5.330168      3.925388
  C      -8.919483     -4.808477      2.606855
  C      -9.401672     -3.354528      2.774187
  C      -8.675224     -2.660378      3.938804
  C      -7.215964     -3.097688      4.029523
  C      -3.084815      3.317626      6.628065
  C      -3.311564      1.864089      6.188374
  C      -2.020445      1.056125      6.223310
  O      -2.345688     -0.299265      5.824291
  C      -1.393437     -1.257394      6.068739
  O      -0.256802     -1.025281      6.469609
  N      -1.938572     -2.489542      5.844283
  C      -1.119536     -3.643042      5.560138
  C      -1.773820     -4.972381      6.008352
  C      -2.309391     -4.847056      7.451929
  C      -1.182218     -4.625034      8.465929
  C      -0.113480     -5.750265      8.417670
  C      -0.374954     -6.751609      7.286485
  C      -0.636293     -6.056539      5.947555
  H      -2.242429      3.567004      3.701040
  H      -1.001223      3.325309      2.469536
  H      -1.895982      1.955357      3.103298
  H      -2.767953      2.621475      0.812414
  H      -3.111724      4.237037      1.411474
  H      -5.173030      2.899805      1.279206
  H      -4.814692      3.360537      2.996273
  H      -4.464844     -0.907303      3.164287
  H      -4.614571     -1.628255      0.284443
  H      -5.114212     -2.675210      1.623183
  H      -2.940617     -3.603714     -0.741492
  H      -2.949430     -1.862715     -0.713378
  H      -0.781324     -2.758689     -1.523450
  H      -0.468365     -3.497472      0.031846
  H       0.629485     -1.466822      0.354623
  H      -0.438645     -0.570257     -0.722517
  H      -2.027108     -0.125908      0.935530
  H      -0.586230     -0.213097      1.945811
  H      -1.073299     -2.702161      2.307948
  H      -2.268835     -1.620753      3.022894
  H      -9.420238      0.529686     10.252865
  H      -8.790806     -0.518298     11.577965
  H     -10.560509     -0.282277     11.377754
  H     -10.507231     -1.490683      9.165646
  H      -9.927728     -2.534573     10.480752
  H      -7.564047     -2.017534      9.845722
  H      -8.121256     -0.963741      8.550806
  H      -8.606673     -4.779415      6.881776
  H      -6.659858     -5.950424      5.988104
  H      -5.777878     -4.397895      6.069465
  H      -8.220156     -6.418108      3.920870
  H      -9.078385     -5.125884      4.721661
  H      -9.738576     -5.452067      2.258088
  H      -8.140583     -4.853616      1.831957
  H      -9.228412     -2.799213      1.841308
  H     -10.485336     -3.334495      2.949955
  H      -9.185468     -2.871799      4.889372
  H      -8.717063     -1.570252      3.812253
  H      -6.685117     -2.515065      4.788716
  H      -6.728227     -2.872861      3.073454
  H      -4.025857      3.894635      6.593605
  H      -2.361609      3.827222      5.975569
  H      -2.690716      3.367220      7.662056
  H      -4.045562      1.376293      6.845939
  H      -3.733159      1.831199      5.166129
  H      -1.572220      1.042182      7.234686
  H      -1.270073      1.470539      5.532208
  H      -2.788871     -2.521695      5.260468
  H      -0.141828     -3.505534      6.043027
  H      -0.957173     -3.736112      4.462789
  H      -3.023538     -4.013071      7.481298
  H      -2.872227     -5.760948      7.707635
  H      -0.711737     -3.647092      8.261126
  H      -1.611374     -4.543189      9.479364
  H      -0.080153     -6.291885      9.376510
  H       0.885946     -5.310525      8.280234
  H      -1.237228     -7.384799      7.552830
  H       0.482627     -7.434594      7.184774
  H      -0.866598     -6.801704      5.172523
  H       0.294389     -5.567192      5.616178
  N      -4.260779     -2.800948      4.186325
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.704722154813
  N      -3.136468     -4.074858      1.878120
  C      -2.523889     -5.178111      1.131531
  C      -2.379022     -6.445811      1.964246
  N      -3.556375     -6.679741      2.800142
  C      -4.817074     -6.920483      2.103049
  C      -5.989001     -6.531297      3.000459
  N      -5.824905     -5.193695      3.590075
  Mo     -3.980845     -4.406669      3.667276
  N      -2.848357     -5.347888      5.060676
  C      -3.355000     -6.719191      5.260746
  C      -3.298230     -7.542856      3.961654
  H      -4.392390     -6.696399      5.633683
  H      -2.769058     -7.240337      6.032183
  H      -4.032505     -8.362740      3.999901
  H      -2.304632     -8.004622      3.850744
  H      -6.898402     -6.583799      2.375277
  H      -6.116287     -7.293281      3.797194
  H      -4.831271     -6.289698      1.199919
  H      -4.930490     -7.974872      1.777795
  H      -1.503925     -4.910701      0.796171
  H      -3.101351     -5.395809      0.208328
  H      -1.532271     -6.323889      2.654564
  H      -2.152431     -7.303952      1.297958
  C      -2.064738      3.030736      2.828829
  C      -3.164729      3.256659      1.814604
  C      -4.524505      2.774877      2.275905
  O      -4.529720      1.378902      2.673328
  C      -4.490432      0.455554      1.648442
  O      -4.495185      0.750872      0.459736
  N      -4.445424     -0.804153      2.150843
  C      -4.354223     -1.970284      1.308327
  C      -2.963792     -2.716167      1.257571
  C      -2.524427     -2.762232     -0.236836
  C      -1.011513     -2.680165     -0.470494
  C      -0.440593     -1.351002      0.047629
  C      -1.236449     -0.829820      1.254914
  C      -1.856050     -1.983277      2.041453
  C      -9.680712     -0.296002     10.755749
  C      -9.741302     -1.494418      9.814816
  C      -8.423161     -1.695461      9.089914
  O      -8.555844     -2.880798      8.251534
  C      -7.454385     -3.182000      7.486747
  O      -6.416060     -2.531584      7.497943
  N      -7.702376     -4.306331      6.726702
  C      -6.722476     -4.874802      5.823830
  C      -7.021193     -4.642193      4.314922
  C      -8.340638     -5.354451      3.940352
  C      -8.914448     -4.839774      2.619602
  C      -9.388730     -3.378005      2.777274
  C      -8.655156     -2.676964      3.934031
  C      -7.195622     -3.122783      4.023131
  C      -3.038384      3.275206      6.708592
  C      -3.268984      1.833185      6.237686
  C      -1.983826      1.029502      6.250615
  O      -2.317076     -0.312464      5.827691
  C      -1.368962     -1.267203      6.048335
  O      -0.215370     -1.025700      6.458134
  N      -1.917110     -2.501222      5.822707
  C      -1.101511     -3.657320      5.539731
  C      -1.752071     -4.982335      5.994945
  C      -2.288420     -4.852691      7.437159
  C      -1.163169     -4.622722      8.450391
  C      -0.086535     -5.744187      8.399428
  C      -0.346650     -6.753980      7.274652
  C      -0.613799     -6.064982      5.934411
  H      -2.302488      3.525901      3.793209
  H      -1.110451      3.439355      2.463620
  H      -1.926557      1.943373      3.022826
  H      -2.919984      2.760619      0.865556
  H      -3.258624      4.337210      1.595440
  H      -5.267672      2.919048      1.497340
  H      -4.833522      3.309043      3.175555
  H      -4.452523     -0.944424      3.176469
  H      -4.628644     -1.640263      0.302631
  H      -5.110032     -2.699125      1.626341
  H      -2.962856     -3.624290     -0.740925
  H      -2.970821     -1.881307     -0.725129
  H      -0.807405     -2.780910     -1.541998
  H      -0.485004     -3.520421      0.014436
  H       0.622629     -1.497968      0.328929
  H      -0.453221     -0.593606     -0.756522
  H      -2.034825     -0.143295      0.910551
  H      -0.583858     -0.241245      1.909850
  H      -1.072278     -2.729610      2.274103
  H      -2.252857     -1.648377      2.999735
  H      -9.458356      0.626618     10.214954
  H      -8.897759     -0.433095     11.508777
  H     -10.635029     -0.149716     11.280075
  H     -10.548920     -1.351460      9.078497
  H      -9.981551     -2.408570     10.375743
  H      -7.580491     -1.848699      9.800727
  H      -8.175857     -0.818679      8.458181
  H      -8.594148     -4.771340      6.866426
  H      -6.634898     -5.959063      6.011686
  H      -5.759600     -4.406826      6.064972
  H      -8.218760     -6.445038      3.944362
  H      -9.069394     -5.139504      4.737952
  H      -9.739882     -5.482758      2.278989
  H      -8.136025     -4.896502      1.841478
  H      -9.213850     -2.830107      1.838860
  H     -10.474435     -3.349493      2.956505
  H      -9.165820     -2.877645      4.888427
  H      -8.691081     -1.585757      3.797928
  H      -6.657326     -2.534825      4.776666
  H      -6.707586     -2.908108      3.062231
  H      -3.976590      3.848871      6.687781
  H      -2.314244      3.801785      6.067868
  H      -2.647535      3.304294      7.739967
  H      -4.002482      1.328488      6.884882
  H      -3.688632      1.822613      5.219666
  H      -1.534344      0.995757      7.254221
  H      -1.236383      1.457220      5.563628
  H      -2.770709     -2.535274      5.246387
  H      -0.125632     -3.522081      6.015369
  H      -0.941868     -3.755407      4.445846
  H      -3.009214     -4.022718      7.464719
  H      -2.847401     -5.767347      7.696863
  H      -0.696794     -3.640413      8.247459
  H      -1.596285     -4.545563      9.465061
  H      -0.046418     -6.282408      9.360818
  H       0.910747     -5.298456      8.254466
  H      -1.206321     -7.389837      7.545431
  H       0.513584     -7.434675      7.173634
  H      -0.845490     -6.812564      5.161515
  H       0.315022     -5.575755      5.599099
  N      -4.244902     -2.819513      4.181018
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.706009048807
  N      -3.151032     -4.091487      1.869026
  C      -2.547827     -5.201855      1.125615
  C      -2.393387     -6.461981      1.967101
  N      -3.563474     -6.695297      2.811671
  C      -4.826858     -6.947153      2.124971
  C      -5.996270     -6.555065      3.017430
  N      -5.830889     -5.214437      3.592043
  Mo     -3.992833     -4.418495      3.661929
  N      -2.854604     -5.341440      5.060323
  C      -3.354453     -6.712677      5.274377
  C      -3.293086     -7.548371      3.982147
  H      -4.391759     -6.691206      5.645718
  H      -2.769145     -7.224058      6.052885
  H      -4.019904     -8.379137      4.029736
  H      -2.295078     -8.000762      3.874310
  H      -6.899438     -6.615208      2.392662
  H      -6.126521     -7.309950      3.817600
  H      -4.842865     -6.323516      1.217692
  H      -4.939348     -8.003763      1.809977
  H      -1.532266     -4.937585      0.778784
  H      -3.134484     -5.427792      0.209701
  H      -1.541439     -6.329743      2.651292
  H      -2.168062     -7.325636      1.307482
  C      -2.022801      3.009203      2.918875
  C      -3.081998      3.207890      1.840006
  C      -4.468037      2.732440      2.252123
  O      -4.499764      1.340429      2.656026
  C      -4.488286      0.429859      1.640609
  O      -4.502009      0.733582      0.447702
  N      -4.458419     -0.828928      2.144501
  C      -4.375312     -1.988030      1.296963
  C      -2.981416     -2.725188      1.245758
  C      -2.539207     -2.746264     -0.262233
  C      -1.029039     -2.644489     -0.498528
  C      -0.475550     -1.307621      0.043053
  C      -1.285464     -0.805792      1.263638
  C      -1.884555     -1.971779      2.043387
  C      -9.646991     -0.293930     10.747394
  C      -9.720765     -1.524077      9.831815
  C      -8.412970     -1.753253      9.106935
  O      -8.555583     -2.923947      8.265216
  C      -7.455540     -3.224332      7.499137
  O      -6.410113     -2.589878      7.513820
  N      -7.715771     -4.314406      6.725645
  C      -6.737545     -4.878703      5.820182
  C      -7.026944     -4.647606      4.308868
  C      -8.353412     -5.349714      3.934400
  C      -8.915378     -4.835745      2.606854
  C      -9.373699     -3.362180      2.747946
  C      -8.637534     -2.658458      3.901651
  C      -7.180986     -3.124367      4.003259
  C      -3.017269      3.254557      6.738970
  C      -3.263237      1.853654      6.215545
  C      -2.000798      1.012493      6.256083
  O      -2.340297     -0.302479      5.793856
  C      -1.394210     -1.260845      6.020658
  O      -0.259274     -1.025837      6.421265
  N      -1.931986     -2.491939      5.801101
  C      -1.110829     -3.647266      5.532403
  C      -1.759964     -4.963727      5.991911
  C      -2.295887     -4.816070      7.426869
  C      -1.168987     -4.563495      8.427691
  C      -0.082786     -5.669740      8.394606
  C      -0.342296     -6.700816      7.293219
  C      -0.616284     -6.037795      5.943350
  H      -2.292863      3.542660      3.842084
  H      -1.044837      3.379140      2.587104
  H      -1.909698      1.944759      3.172418
  H      -2.789108      2.695528      0.909196
  H      -3.173565      4.281229      1.592754
  H      -5.185437      2.884697      1.443870
  H      -4.808761      3.264155      3.144452
  H      -4.460174     -0.985259      3.139884
  H      -4.652235     -1.653156      0.296363
  H      -5.130729     -2.715661      1.613816
  H      -2.976935     -3.612064     -0.793334
  H      -2.985074     -1.859431     -0.734822
  H      -0.818815     -2.735821     -1.583410
  H      -0.498495     -3.476686     -0.025504
  H       0.577120     -1.438025      0.320945
  H      -0.493408     -0.549138     -0.749226
  H      -2.088968     -0.147854      0.932820
  H      -0.649672     -0.198521      1.927678
  H      -1.093577     -2.697816      2.269393
  H      -2.299257     -1.639559      3.011179
  H      -9.425634      0.614533     10.176232
  H      -8.866259     -0.409152     11.506713
  H     -10.591763     -0.132541     11.275056
  H     -10.520751     -1.399365      9.085126
  H      -9.967681     -2.421177     10.423726
  H      -7.589260     -1.917413      9.813064
  H      -8.148662     -0.894697      8.478319
  H      -8.610437     -4.766812      6.858840
  H      -6.653731     -5.963313      6.005259
  H      -5.774903     -4.411225      6.066270
  H      -8.243815     -6.444847      3.947791
  H      -9.084891     -5.120554      4.727901
  H      -9.748024     -5.472629      2.266421
  H      -8.130577     -4.908311      1.832750
  H      -9.185550     -2.822954      1.804041
  H     -10.464162     -3.317545      2.921044
  H      -9.159072     -2.844162      4.856044
  H      -8.658064     -1.565509      3.753621
  H      -6.636961     -2.534456      4.753025
  H      -6.682774     -2.924199      3.040684
  H      -3.933501      3.859512      6.701026
  H      -2.245520      3.764259      6.139705
  H      -2.680131      3.237543      7.782018
  H      -4.040856      1.363401      6.826434
  H      -3.634974      1.883205      5.182682
  H      -1.602869      0.945266      7.276878
  H      -1.208394      1.424665      5.606738
  H      -2.784455     -2.530576      5.225006
  H      -0.139355     -3.507145      6.017455
  H      -0.939746     -3.754101      4.445244
  H      -3.020583     -3.989886      7.442089
  H      -2.847051     -5.724384      7.700120
  H      -0.713234     -3.595015      8.207616
  H      -1.596123     -4.469458      9.429692
  H      -0.030344     -6.185301      9.362542
  H       0.910246     -5.216876      8.233518
  H      -1.199519     -7.333064      7.577092
  H       0.520280     -7.380161      7.203474
  H      -0.846048     -6.797616      5.185588
  H       0.308517     -5.549201      5.595822
  N      -4.268244     -2.827239      4.160789
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.705414821556
  N      -3.148539     -4.069181      1.878485
  C      -2.557432     -5.180100      1.127188
  C      -2.405034     -6.443071      1.959934
  N      -3.573424     -6.674245      2.804745
  C      -4.835286     -6.913272      2.117987
  C      -6.001020     -6.518120      3.012790
  N      -5.835682     -5.178853      3.597017
  Mo     -3.994031     -4.399398      3.665933
  N      -2.861323     -5.333794      5.058068
  C      -3.372801     -6.704335      5.259314
  C      -3.309197     -7.533188      3.964668
  H      -4.413385     -6.675734      5.622924
  H      -2.795288     -7.226245      6.036960
  H      -4.035248     -8.359148      4.004124
  H      -2.312976     -7.986807      3.854111
  H      -6.904923     -6.573332      2.390376
  H      -6.126505     -7.278547      3.809425
  H      -4.850427     -6.285569      1.217136
  H      -4.950691     -7.968354      1.796922
  H      -1.545905     -4.921888      0.776242
  H      -3.147546     -5.398228      0.217117
  H      -1.553176     -6.316718      2.642193
  H      -2.183581     -7.303402      1.294967
  C      -2.004525      3.014246      2.818699
  C      -3.070285      3.187245      1.724078
  C      -4.476244      2.761026      2.146551
  O      -4.525999      1.391150      2.609607
  C      -4.495127      0.457517      1.610231
  O      -4.498572      0.731495      0.405939
  N      -4.456724     -0.790653      2.133120
  C      -4.359533     -1.957393      1.293507
  C      -2.965224     -2.703172      1.261187
  C      -2.511005     -2.727341     -0.237651
  C      -0.997866     -2.634088     -0.455615
  C      -0.435618     -1.301591      0.092388
  C      -1.238387     -0.797501      1.305288
  C      -1.866903     -1.966230      2.072174
  C      -9.656585     -0.377474     10.782539
  C      -9.717603     -1.584816      9.856416
  C      -8.408409     -1.773559      9.112296
  O      -8.548202     -2.951394      8.280901
  C      -7.457817     -3.221505      7.506915
  O      -6.424915     -2.562421      7.507569
  N      -7.713976     -4.319089      6.748406
  C      -6.740547     -4.864389      5.828030
  C      -7.032908     -4.627948      4.318504
  C      -8.343107     -5.348105      3.942286
  C      -8.915072     -4.839882      2.619925
  C      -9.400845     -3.387410      2.776253
  C      -8.676496     -2.681830      3.933957
  C      -7.217669     -3.114589      4.025651
  C      -3.006155      3.297220      6.690127
  C      -3.261011      1.840347      6.259883
  C      -1.984678      1.051833      6.229628
  O      -2.326795     -0.306049      5.831919
  C      -1.383493     -1.265626      6.060157
  O      -0.262862     -1.039458      6.464754
  N      -1.921730     -2.491925      5.825347
  C      -1.105984     -3.646939      5.552182
  C      -1.764834     -4.971805      5.997412
  C      -2.307369     -4.846742      7.439038
  C      -1.187843     -4.615481      8.462359
  C      -0.101455     -5.722832      8.408689
  C      -0.358375     -6.735708      7.284830
  C      -0.624523     -6.051726      5.940533
  H      -2.260855      3.590517      3.709132
  H      -1.017353      3.347817      2.475553
  H      -1.903045      1.974076      3.121449
  H      -2.783573      2.624689      0.824353
  H      -3.146803      4.242022      1.422986
  H      -5.195043      2.890591      1.306327
  H      -4.829947      3.344057      3.021674
  H      -4.461480     -0.931992      3.141190
  H      -4.619940     -1.627058      0.276655
  H      -5.122678     -2.682932      1.605826
  H      -2.944769     -3.587944     -0.770167
  H      -2.952447     -1.838937     -0.715140
  H      -0.780329     -2.727559     -1.530703
  H      -0.479048     -3.480771      0.027016
  H       0.615664     -1.441620      0.370034
  H      -0.447889     -0.533592     -0.695555
  H      -2.030263     -0.111207      0.964802
  H      -0.594351     -0.207770      1.980652
  H      -1.086026     -2.710548      2.305144
  H      -2.283062     -1.638100      3.033093
  H      -9.465808      0.549296     10.217311
  H      -8.852160     -0.486676     11.527582
  H     -10.606209     -0.247345     11.322126
  H     -10.533638     -1.459857      9.131342
  H      -9.938712     -2.495128     10.429471
  H      -7.558961     -1.915407      9.808973
  H      -8.176587     -0.900606      8.469679
  H      -8.604002     -4.786368      6.892162
  H      -6.656830     -5.950683      6.001700
  H      -5.778120     -4.397409      6.076057
  H      -8.214887     -6.435575      3.948398
  H      -9.073289     -5.136534      4.737782
  H      -9.730457     -5.487823      2.275976
  H      -8.135540     -4.888523      1.845530
  H      -9.230359     -2.839742      1.838381
  H     -10.483401     -3.369052      2.953556
  H      -9.185600     -2.886485      4.887112
  H      -8.721073     -1.593919      3.798524
  H      -6.686547     -2.525167      4.778156
  H      -6.732628     -2.897502      3.064971
  H      -3.931616      3.859222      6.715332
  H      -2.328164      3.836584      6.007593
  H      -2.555067      3.330398      7.688030
  H      -3.951125      1.325019      6.949081
  H      -3.736276      1.815985      5.269784
  H      -1.496406      1.026430      7.215635
  H      -1.269231      1.494950      5.517587
  H      -2.777136     -2.517208      5.245214
  H      -0.134657     -3.512143      6.047831
  H      -0.927115     -3.743000      4.461198
  H      -3.025810     -4.016506      7.464434
  H      -2.867742     -5.764100      7.691284
  H      -0.729885     -3.628729      8.269998
  H      -1.624927     -4.549204      9.473840
  H      -0.047089     -6.256980      9.370171
  H       0.889522     -5.265883      8.255472
  H      -1.219382     -7.371713      7.556361
  H       0.502651     -7.415828      7.187689
  H      -0.854932     -6.803586      5.172847
  H       0.303098     -5.561281      5.601427
  N      -4.257556     -2.806056      4.173559
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.706113925649
  N      -3.138688     -4.072030      1.876546
  C      -2.557925     -5.184791      1.119477
  C      -2.401169     -6.447055      1.953232
  N      -3.567824     -6.675674      2.801419
  C      -4.834456     -6.916561      2.116592
  C      -5.998579     -6.516766      3.016613
  N      -5.829084     -5.172360      3.593237
  Mo     -3.983390     -4.398463      3.665555
  N      -2.855220     -5.335278      5.058501
  C      -3.372697     -6.705691      5.258453
  C      -3.303624     -7.533630      3.962507
  H      -4.416384     -6.674609      5.619849
  H      -2.799527     -7.229802      6.037387
  H      -4.026078     -8.362708      4.000638
  H      -2.305130     -7.981629      3.853877
  H      -6.911969     -6.574872      2.398878
  H      -6.119602     -7.271231      3.819849
  H      -4.853709     -6.294213      1.211388
  H      -4.953441     -7.974018      1.800342
  H      -1.548873     -4.928133      0.754778
  H      -3.160249     -5.403953      0.216040
  H      -1.547574     -6.321362      2.632918
  H      -2.181994     -7.307332      1.287292
  C      -2.038365      3.008323      2.839534
  C      -3.100707      3.218698      1.764180
  C      -4.498246      2.772997      2.180461
  O      -4.541494      1.391155      2.615175
  C      -4.499000      0.457950      1.604845
  O      -4.500438      0.736439      0.409652
  N      -4.458370     -0.792852      2.123864
  C      -4.351640     -1.964783      1.290100
  C      -2.955690     -2.711614      1.256944
  C      -2.499934     -2.758318     -0.234661
  C      -0.983145     -2.684047     -0.450049
  C      -0.410814     -1.353190      0.068288
  C      -1.217687     -0.828784      1.266683
  C      -1.851410     -1.979464      2.052522
  C      -9.647871     -0.380265     10.804221
  C      -9.716713     -1.584538      9.873194
  C      -8.405312     -1.774676      9.130750
  O      -8.547866     -2.923960      8.276623
  C      -7.451046     -3.200221      7.508317
  O      -6.409039     -2.562731      7.530458
  N      -7.701459     -4.302304      6.743440
  C      -6.729537     -4.854950      5.823125
  C      -7.025059     -4.611960      4.315335
  C      -8.345865     -5.317897      3.936496
  C      -8.913758     -4.799598      2.615082
  C      -9.385345     -3.339012      2.775751
  C      -8.652818     -2.643533      3.936536
  C      -7.195321     -3.092092      4.027428
  C      -3.105115      3.285273      6.679629
  C      -3.303751      1.849066      6.189955
  C      -2.004435      1.033392      6.265758
  O      -2.315041     -0.302363      5.818757
  C      -1.360885     -1.262001      6.054476
  O      -0.226006     -1.033519      6.448987
  N      -1.910329     -2.491418      5.818094
  C      -1.096123     -3.651205      5.542836
  C      -1.757848     -4.973839      5.996658
  C      -2.295748     -4.839825      7.438427
  C      -1.173346     -4.610100      8.456793
  C      -0.089136     -5.722005      8.401643
  C      -0.356912     -6.740879      7.288032
  C      -0.625254     -6.063564      5.941594
  H      -2.302681      3.538230      3.776883
  H      -1.055699      3.387652      2.502893
  H      -1.927990      1.933538      3.076418
  H      -2.823242      2.688589      0.841587
  H      -3.169517      4.289023      1.504158
  H      -5.214736      2.911174      1.351819
  H      -4.846449      3.337867      3.063265
  H      -4.468264     -0.926505      3.150455
  H      -4.615628     -1.639525      0.271977
  H      -5.109074     -2.694520      1.607922
  H      -2.937069     -3.619321     -0.744677
  H      -2.939800     -1.877094     -0.729852
  H      -0.767682     -2.793896     -1.515732
  H      -0.465833     -3.526094      0.049712
  H       0.649539     -1.498949      0.354131
  H      -0.419327     -0.597679     -0.738676
  H      -2.013354     -0.140753      0.909682
  H      -0.569812     -0.239640      1.930146
  H      -1.069438     -2.728530      2.297001
  H      -2.259107     -1.639574      3.003283
  H      -9.455210      0.555375     10.238237
  H      -8.834688     -0.493889     11.552080
  H     -10.601016     -0.257088     11.347842
  H     -10.535715     -1.453715      9.143754
  H      -9.943527     -2.500120     10.446468
  H      -7.571667     -1.946005      9.821643
  H      -8.152806     -0.900706      8.516763
  H      -8.594584     -4.765393      6.881285
  H      -6.648204     -5.941240      5.996669
  H      -5.762968     -4.393545      6.066729
  H      -8.228400     -6.408222      3.940355
  H      -9.075264     -5.100292      4.731771
  H      -9.738847     -5.439085      2.270001
  H      -8.133592     -4.855697      1.840336
  H      -9.208141     -2.788870      1.840071
  H     -10.470057     -3.309994      2.952482
  H      -9.165186     -2.846237      4.888509
  H      -8.686378     -1.552869      3.804187
  H      -6.657899     -2.508583      4.782673
  H      -6.706912     -2.875735      3.068849
  H      -4.053327      3.871700      6.600107
  H      -2.339223      3.793584      6.080881
  H      -2.772147      3.315839      7.738932
  H      -4.076472      1.358928      6.795324
  H      -3.672408      1.839960      5.146584
  H      -1.603887      0.992738      7.295304
  H      -1.218137      1.452583      5.620619
  H      -2.762789     -2.521378      5.242944
  H      -0.124159     -3.516562      6.032289
  H      -0.920920     -3.752573      4.449089
  H      -3.012388     -4.007775      7.461300
  H      -2.858103     -5.752380      7.698446
  H      -0.714124     -3.622483      8.262351
  H      -1.608390     -4.543815      9.471007
  H      -0.027844     -6.250536      9.367403
  H       0.901051     -5.269645      8.236805
  H      -1.217720     -7.370387      7.567616
  H       0.500330     -7.425043      7.191386
  H      -0.864463     -6.818082      5.177638
  H       0.305240     -5.582417      5.596753
  N      -4.236408     -2.810485      4.180934
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.706395635872
  N      -3.156362     -4.083112      1.866086
  C      -2.580529     -5.190503      1.095938
  C      -2.400094     -6.452734      1.931163
  N      -3.556467     -6.694454      2.796518
  C      -4.828423     -6.954214      2.126308
  C      -5.990252     -6.565110      3.032742
  N      -5.828361     -5.219739      3.599732
  Mo     -3.988231     -4.422206      3.662607
  N      -2.840965     -5.352301      5.052310
  C      -3.334986     -6.724929      5.256554
  C      -3.263674     -7.549311      3.960662
  H      -4.372189     -6.711575      5.622620
  H      -2.750227     -7.237417      6.034832
  H      -3.972341     -8.394495      4.006904
  H      -2.255749     -7.978429      3.845798
  H      -6.901356     -6.632664      2.418146
  H      -6.106090     -7.317961      3.838836
  H      -4.861384     -6.334399      1.215209
  H      -4.938103     -8.012307      1.816773
  H      -1.575956     -4.927491      0.710038
  H      -3.202697     -5.410948      0.199659
  H      -1.536632     -6.315135      2.599954
  H      -2.180256     -7.313396      1.265740
  C      -2.025626      3.008754      2.888354
  C      -3.095247      3.201108      1.826502
  C      -4.474221      2.740449      2.259001
  O      -4.509830      1.347149      2.660535
  C      -4.500899      0.436032      1.643889
  O      -4.517623      0.743452      0.461459
  N      -4.471120     -0.823848      2.145324
  C      -4.381527     -1.985078      1.298037
  C      -2.987431     -2.719477      1.249237
  C      -2.538010     -2.746874     -0.250821
  C      -1.028443     -2.637553     -0.477953
  C      -0.488402     -1.297222      0.056993
  C      -1.296093     -0.799881      1.277010
  C      -1.894981     -1.969988      2.048481
  C      -9.688394     -0.269211     10.718113
  C      -9.750114     -1.500036      9.803844
  C      -8.438404     -1.716301      9.079514
  O      -8.568582     -2.904105      8.250271
  C      -7.461503     -3.212994      7.494318
  O      -6.421953     -2.568914      7.504624
  N      -7.708433     -4.322282      6.735499
  C      -6.729247     -4.887015      5.831312
  C      -7.024101     -4.656085      4.320459
  C      -8.353672     -5.357139      3.947588
  C      -8.915748     -4.842759      2.619188
  C      -9.373645     -3.367333      2.760679
  C      -8.636032     -2.664086      3.915005
  C      -7.178345     -3.131276      4.016060
  C      -2.994974      3.262541      6.742611
  C      -3.242442      1.842134      6.247741
  C      -1.976907      1.011248      6.280978
  O      -2.315029     -0.310127      5.821887
  C      -1.372660     -1.271229      6.039142
  O      -0.221610     -1.037434      6.462764
  N      -1.914339     -2.499554      5.799744
  C      -1.095493     -3.656645      5.533463
  C      -1.749081     -4.975700      5.987597
  C      -2.294924     -4.834676      7.423804
  C      -1.176630     -4.578889      8.436213
  C      -0.073183     -5.672906      8.389180
  C      -0.328256     -6.709799      7.290660
  C      -0.605180     -6.050094      5.939832
  H      -2.274889      3.562678      3.800092
  H      -1.052375      3.355128      2.537130
  H      -1.921225      1.950510      3.161073
  H      -2.819023      2.675910      0.901206
  H      -3.183753      4.270688      1.568259
  H      -5.199232      2.897635      1.465198
  H      -4.793602      3.274827      3.152648
  H      -4.472204     -0.976642      3.162377
  H      -4.658004     -1.653212      0.297565
  H      -5.131732     -2.717389      1.612470
  H      -2.962085     -3.614120     -0.774724
  H      -2.988922     -1.868393     -0.729128
  H      -0.808916     -2.735437     -1.556083
  H      -0.496415     -3.463520      0.006623
  H       0.569219     -1.419724      0.333448
  H      -0.514431     -0.539880     -0.737352
  H      -2.099473     -0.134423      0.946809
  H      -0.659939     -0.200218      1.941834
  H      -1.104119     -2.699604      2.269898
  H      -2.303225     -1.646111      3.017126
  H      -9.464860      0.635432     10.150272
  H      -8.914594     -0.382247     11.479832
  H     -10.635646     -0.105812     11.239963
  H     -10.555810     -1.382716      9.058054
  H      -9.986853     -2.401969     10.395681
  H      -7.605677     -1.861627      9.789303
  H      -8.188301     -0.855337      8.439686
  H      -8.602470     -4.777891      6.867808
  H      -6.640455     -5.971302      6.018810
  H      -5.766878     -4.417067      6.072820
  H      -8.246226     -6.452732      3.962986
  H      -9.084499     -5.125031      4.740558
  H      -9.750297     -5.479534      2.278322
  H      -8.130118     -4.916165      1.845718
  H      -9.185411     -2.827040      1.817110
  H     -10.465108     -3.322456      2.933973
  H      -9.157701     -2.850107      4.869181
  H      -8.655880     -1.570136      3.767134
  H      -6.632787     -2.541333      4.766150
  H      -6.680979     -2.930397      3.053858
  H      -3.915933      3.858443      6.708968
  H      -2.244005      3.777310      6.120698
  H      -2.635166      3.265869      7.782337
  H      -4.003813      1.348279      6.875876
  H      -3.631008      1.854614      5.218612
  H      -1.565567      0.947412      7.297309
  H      -1.198064      1.434565      5.623113
  H      -2.770857     -2.532325      5.227322
  H      -0.127479     -3.519799      6.027109
  H      -0.911627     -3.761081      4.446060
  H      -3.026567     -4.012317      7.439723
  H      -2.844852     -5.749897      7.690758
  H      -0.730698     -3.593593      8.234384
  H      -1.615430     -4.508406      9.443281
  H      -0.001998     -6.188252      9.358135
  H       0.911473     -5.205337      8.214756
  H      -1.182870     -7.346069      7.576411
  H       0.538037     -7.385195      7.200998
  H      -0.835427     -6.811702      5.183964
  H       0.318019     -5.561601      5.590240
  N      -4.255190     -2.832200      4.171098
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.707353951846
  N      -3.154498     -4.083260      1.862237
  C      -2.592164     -5.198842      1.096382
  C      -2.416247     -6.457240      1.930022
  N      -3.569330     -6.690817      2.796036
  C      -4.840266     -6.942010      2.128024
  C      -5.996942     -6.544982      3.033766
  N      -5.830713     -5.199248      3.600779
  Mo     -3.988801     -4.414566      3.656193
  N      -2.845548     -5.340596      5.045923
  C      -3.355381     -6.710331      5.252264
  C      -3.282814     -7.542101      3.959342
  H      -4.397685     -6.683050      5.611933
  H      -2.780878     -7.227478      6.035287
  H      -3.992068     -8.384727      4.005594
  H      -2.276794     -7.973575      3.845880
  H      -6.908486     -6.610460      2.421488
  H      -6.110965     -7.297480      3.839970
  H      -4.870513     -6.322361      1.220506
  H      -4.954891     -8.000392      1.818185
  H      -1.593532     -4.946054      0.711270
  H      -3.212125     -5.418913      0.207381
  H      -1.553380     -6.321717      2.596781
  H      -2.200880     -7.319216      1.265092
  C      -2.058860      3.003354      2.914435
  C      -3.111029      3.206063      1.826162
  C      -4.503826      2.742642      2.230066
  O      -4.543665      1.355290      2.645291
  C      -4.511548      0.441189      1.629518
  O      -4.503567      0.736372      0.425560
  N      -4.471651     -0.818066      2.130581
  C      -4.370702     -1.977118      1.283154
  C      -2.975359     -2.715212      1.248641
  C      -2.517012     -2.735079     -0.247164
  C      -0.999646     -2.664976     -0.452528
  C      -0.433414     -1.335997      0.083619
  C      -1.260979     -0.818851      1.279792
  C      -1.887765     -1.969490      2.057482
  C      -9.687875     -0.272486     10.713417
  C      -9.737735     -1.505755      9.806088
  C      -8.428313     -1.717611      9.078992
  O      -8.557412     -2.905348      8.254572
  C      -7.458285     -3.193841      7.490611
  O      -6.427140     -2.530515      7.488230
  N      -7.704492     -4.309940      6.743141
  C      -6.728129     -4.867095      5.831306
  C      -7.023424     -4.639650      4.321199
  C      -8.339747     -5.353414      3.952300
  C      -8.907838     -4.850538      2.625915
  C      -9.384744     -3.392573      2.772898
  C      -8.654235     -2.682930      3.924486
  C      -7.197307     -3.126059      4.016868
  C      -3.005357      3.259611      6.768370
  C      -3.248433      1.839472      6.263336
  C      -1.975623      1.025450      6.275247
  O      -2.308671     -0.305807      5.818196
  C      -1.366158     -1.269090      6.043644
  O      -0.239179     -1.044110      6.462319
  N      -1.906136     -2.495091      5.794493
  C      -1.089354     -3.653750      5.529545
  C      -1.748570     -4.973155      5.979192
  C      -2.277968     -4.826232      7.415547
  C      -1.149736     -4.581992      8.417065
  C      -0.057233     -5.677872      8.370372
  C      -0.334423     -6.716292      7.280932
  C      -0.614096     -6.059623      5.926825
  H      -2.332892      3.536810      3.840510
  H      -1.077661      3.378719      2.586250
  H      -1.947424      1.934813      3.166049
  H      -2.818282      2.684199      0.903024
  H      -3.191896      4.278152      1.568271
  H      -5.214360      2.891410      1.407183
  H      -4.855873      3.286199      3.115838
  H      -4.472399     -0.967636      3.125830
  H      -4.634215     -1.643974      0.273425
  H      -5.128031     -2.708338      1.592389
  H      -2.965807     -3.589216     -0.783026
  H      -2.941800     -1.832974     -0.728916
  H      -0.774205     -2.766603     -1.525070
  H      -0.489313     -3.507047      0.043594
  H       0.620052     -1.480320      0.383180
  H      -0.430364     -0.578750     -0.718516
  H      -2.055359     -0.149636      0.925437
  H      -0.629867     -0.220405      1.948535
  H      -1.103525     -2.702595      2.308173
  H      -2.319331     -1.627371      3.008586
  H      -9.499998      0.645132     10.136218
  H      -8.887218     -0.364680     11.464556
  H     -10.637335     -0.137306     11.247775
  H     -10.541163     -1.396241      9.066801
  H      -9.965328     -2.401810     10.395456
  H      -7.593825     -1.856185      9.784034
  H      -8.186416     -0.858716      8.436512
  H      -8.595306     -4.774978      6.884457
  H      -6.642098     -5.952038      6.015216
  H      -5.764358     -4.399583      6.072772
  H      -8.220188     -6.442629      3.968043
  H      -9.068170     -5.128799      4.746783
  H      -9.727574     -5.495883      2.285475
  H      -8.127172     -4.909160      1.852047
  H      -9.212231     -2.852214      1.830441
  H     -10.467864     -3.366021      2.952480
  H      -9.164579     -2.876590      4.880270
  H      -8.691156     -1.594881      3.780425
  H      -6.659366     -2.533522      4.763902
  H      -6.711980     -2.920492      3.052129
  H      -3.928435      3.842961      6.754051
  H      -2.265640      3.793540      6.148200
  H      -2.630267      3.252016      7.797982
  H      -3.995876      1.326508      6.893593
  H      -3.655145      1.857977      5.242904
  H      -1.547423      0.963179      7.287073
  H      -1.210005      1.466043      5.612726
  H      -2.760966     -2.523522      5.220604
  H      -0.124422     -3.517766      6.030790
  H      -0.899936     -3.756451      4.442674
  H      -2.995097     -3.995832      7.430575
  H      -2.832950     -5.732129      7.689413
  H      -0.704513     -3.609865      8.206856
  H      -1.570830     -4.503798      9.419424
  H       0.026234     -6.182017      9.342149
  H       0.925336     -5.219157      8.180465
  H      -1.193850     -7.339656      7.576674
  H       0.521964     -7.402221      7.190218
  H      -0.858685     -6.824208      5.176495
  H       0.312185     -5.581297      5.567003
  N      -4.247845     -2.824137      4.161651
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.706573412346
  N      -3.142955     -4.080535      1.872411
  C      -2.593476     -5.200128      1.100235
  C      -2.416717     -6.456840      1.935717
  N      -3.568851     -6.686664      2.802322
  C      -4.842364     -6.937884      2.135675
  C      -5.998930     -6.533995      3.040117
  N      -5.829974     -5.183180      3.597672
  Mo     -3.986332     -4.407327      3.663344
  N      -2.853260     -5.337440      5.054027
  C      -3.368726     -6.708670      5.255768
  C      -3.286264     -7.539212      3.963483
  H      -4.415434     -6.678785      5.607538
  H      -2.802325     -7.229397      6.042114
  H      -3.991139     -8.384314      4.003711
  H      -2.278794     -7.965536      3.854591
  H      -6.913600     -6.604506      2.430621
  H      -6.112030     -7.279604      3.851330
  H      -4.871453     -6.324136      1.226092
  H      -4.961104     -7.998377      1.830871
  H      -1.595827     -4.952121      0.699390
  H      -3.228468     -5.420716      0.217578
  H      -1.552697     -6.321478      2.601011
  H      -2.204234     -7.319691      1.271272
  C      -2.051092      3.013968      2.852760
  C      -3.100342      3.189061      1.750118
  C      -4.509340      2.756134      2.152065
  O      -4.554583      1.381722      2.606049
  C      -4.509779      0.444168      1.599483
  O      -4.524830      0.720015      0.405365
  N      -4.474025     -0.805095      2.121827
  C      -4.361517     -1.973044      1.283633
  C      -2.960135     -2.712215      1.255700
  C      -2.495830     -2.741011     -0.243218
  C      -0.981942     -2.635312     -0.456348
  C      -0.436048     -1.292512      0.083139
  C      -1.235895     -0.794154      1.300927
  C      -1.860037     -1.972119      2.068755
  C      -9.658474     -0.387783     10.789168
  C      -9.725427     -1.589224      9.864355
  C      -8.415762     -1.766758      9.110976
  O      -8.555418     -2.925420      8.268573
  C      -7.458799     -3.200665      7.501136
  O      -6.418838     -2.559984      7.515909
  N      -7.705974     -4.304851      6.746112
  C      -6.733729     -4.855290      5.826423
  C      -7.025552     -4.617235      4.317209
  C      -8.347671     -5.322646      3.942301
  C      -8.910498     -4.811391      2.615852
  C      -9.379812     -3.347353      2.765530
  C      -8.648810     -2.645656      3.923569
  C      -7.191618     -3.097483      4.020870
  C      -3.011374      3.286142      6.695338
  C      -3.242535      1.854123      6.213853
  C      -1.963967      1.033102      6.259576
  O      -2.296073     -0.301901      5.818587
  C      -1.352911     -1.267890      6.043807
  O      -0.228985     -1.049386      6.436962
  N      -1.900135     -2.490116      5.803823
  C      -1.090234     -3.653100      5.544256
  C      -1.758413     -4.973078      5.995374
  C      -2.315587     -4.849687      7.437350
  C      -1.211236     -4.611154      8.481522
  C      -0.099029     -5.700674      8.410586
  C      -0.348973     -6.726685      7.294842
  C      -0.619406     -6.054786      5.945784
  H      -2.326407      3.580887      3.754119
  H      -1.058768      3.365288      2.523545
  H      -1.949021      1.961821      3.138189
  H      -2.802173      2.631046      0.850390
  H      -3.171692      4.246479      1.455751
  H      -5.217817      2.881717      1.304834
  H      -4.876595      3.338230      3.024099
  H      -4.478152     -0.943740      3.140889
  H      -4.623199     -1.645203      0.264849
  H      -5.117314     -2.705768      1.596731
  H      -2.914549     -3.608062     -0.770354
  H      -2.945823     -1.868658     -0.725551
  H      -0.755234     -2.738807     -1.531015
  H      -0.458505     -3.468248      0.037129
  H       0.614082     -1.416437      0.348493
  H      -0.467524     -0.532310     -0.703948
  H      -2.031105     -0.108846      0.961859
  H      -0.589347     -0.203226      1.979766
  H      -1.076619     -2.716202      2.298429
  H      -2.270300     -1.647852      3.032396
  H      -9.472724      0.542497     10.220211
  H      -8.845212     -0.495305     11.528496
  H     -10.608511     -0.268233     11.338249
  H     -10.550409     -1.467551      9.143125
  H      -9.941450     -2.503219     10.442970
  H      -7.569304     -1.920585      9.798107
  H      -8.180222     -0.891331      8.481285
  H      -8.598296     -4.766584      6.883848
  H      -6.654122     -5.940794      6.000770
  H      -5.767622     -4.394207      6.070637
  H      -8.234132     -6.414467      3.955695
  H      -9.078130     -5.095863      4.734835
  H      -9.736049     -5.451596      2.272032
  H      -8.126450     -4.873953      1.844106
  H      -9.198772     -2.802639      1.826335
  H     -10.466260     -3.314982      2.939386
  H      -9.165111     -2.841819      4.875793
  H      -8.679532     -1.555111      3.783925
  H      -6.653927     -2.510578      4.773439
  H      -6.700086     -2.887243      3.061338
  H      -3.940679      3.877758      6.644554
  H      -2.257325      3.795680      6.078929
  H      -2.654862      3.303973      7.738352
  H      -4.000437      1.361429      6.839937
  H      -3.636298      1.852208      5.185589
  H      -1.547028      0.985843      7.279415
  H      -1.189487      1.455297      5.600037
  H      -2.756758     -2.513626      5.229925
  H      -0.123936     -3.520366      6.048296
  H      -0.896807     -3.759141      4.455360
  H      -3.042024     -4.024730      7.458815
  H      -2.876059     -5.773528      7.682477
  H      -0.767557     -3.596532      8.319783
  H      -1.669631     -4.582332      9.500419
  H      -0.016695     -6.232062      9.376105
  H       0.880128     -5.221865      8.236304
  H      -1.205778     -7.367081      7.572577
  H       0.516872     -7.401850      7.201637
  H      -0.851597     -6.813702      5.184920
  H       0.307383     -5.567715      5.599803
  N      -4.237030     -2.814969      4.172905
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.708293889606
  N      -3.156718     -4.072801      1.862151
  C      -2.616436     -5.186617      1.074912
  C      -2.421645     -6.446000      1.906336
  N      -3.564859     -6.684528      2.787951
  C      -4.845553     -6.943419      2.133095
  C      -5.997528     -6.545628      3.050623
  N      -5.831004     -5.194031      3.605126
  Mo     -3.985636     -4.411001      3.660589
  N      -2.838368     -5.343220      5.045545
  C      -3.341870     -6.715126      5.243497
  C      -3.261175     -7.537578      3.947158
  H      -4.384756     -6.695952      5.600188
  H      -2.766757     -7.232890      6.025712
  H      -3.956424     -8.392437      3.991582
  H      -2.247135     -7.949685      3.829624
  H      -6.918808     -6.620017      2.448226
  H      -6.099751     -7.291085      3.865499
  H      -4.888214     -6.330660      1.219540
  H      -4.960988     -8.004232      1.830840
  H      -1.623686     -4.934921      0.655477
  H      -3.268611     -5.403496      0.200497
  H      -1.549098     -6.307408      2.561736
  H      -2.211680     -7.306080      1.237355
  C      -2.003190      2.985242      2.865998
  C      -3.060733      3.177357      1.780432
  C      -4.462051      2.750701      2.198952
  O      -4.522986      1.369401      2.631741
  C      -4.501119      0.447785      1.620409
  O      -4.502255      0.739395      0.426536
  N      -4.476120     -0.806034      2.131959
  C      -4.376379     -1.969442      1.288911
  C      -2.982291     -2.709075      1.248950
  C      -2.532022     -2.739839     -0.243604
  C      -1.020689     -2.663090     -0.457939
  C      -0.449918     -1.329164      0.072602
  C      -1.256503     -0.813186      1.275738
  C      -1.885144     -1.972781      2.050509
  C      -9.716683     -0.342465     10.742971
  C      -9.762421     -1.571629      9.831552
  C      -8.445155     -1.758066      9.101413
  O      -8.566724     -2.930894      8.266133
  C      -7.459989     -3.214511      7.510774
  O      -6.424712     -2.564902      7.526918
  N      -7.699419     -4.320739      6.755691
  C      -6.725445     -4.869562      5.836552
  C      -7.023519     -4.628916      4.328605
  C      -8.350808     -5.328606      3.954152
  C      -8.910873     -4.814039      2.626740
  C      -9.371937     -3.344406      2.774444
  C      -8.637989     -2.645441      3.933170
  C      -7.181733     -3.106382      4.033215
  C      -3.038018      3.269914      6.731627
  C      -3.262185      1.831828      6.250473
  C      -1.977441      1.019374      6.292176
  O      -2.301921     -0.310661      5.835379
  C      -1.354143     -1.270852      6.052042
  O      -0.217781     -1.043483      6.466304
  N      -1.895448     -2.495611      5.797452
  C      -1.081149     -3.655418      5.531889
  C      -1.745453     -4.972408      5.983859
  C      -2.293835     -4.825237      7.418272
  C      -1.179018     -4.566516      8.435783
  C      -0.068453     -5.649848      8.389118
  C      -0.330486     -6.698237      7.304446
  C      -0.607607     -6.054561      5.945264
  H      -2.253445      3.556588      3.767073
  H      -1.016702      3.315968      2.521435
  H      -1.915989      1.932372      3.155808
  H      -2.781445      2.626257      0.871618
  H      -3.125315      4.240053      1.495155
  H      -5.176337      2.901094      1.374029
  H      -4.799811      3.314552      3.081664
  H      -4.477741     -0.954209      3.151658
  H      -4.645449     -1.637696      0.280235
  H      -5.128403     -2.704504      1.601140
  H      -2.971225     -3.597202     -0.766068
  H      -2.968269     -1.849584     -0.725539
  H      -0.802736     -2.767937     -1.526712
  H      -0.507652     -3.509039      0.038911
  H       0.608781     -1.474353      0.360844
  H      -0.456444     -0.565436     -0.730594
  H      -2.049533     -0.126576      0.926822
  H      -0.611726     -0.224886      1.944988
  H      -1.104433     -2.718800      2.288263
  H      -2.293071     -1.638359      3.004877
  H      -9.515293      0.573044     10.169439
  H      -8.929394     -0.440638     11.504252
  H     -10.669881     -0.199863     11.266445
  H     -10.581318     -1.468220      9.091402
  H      -9.976349     -2.483030     10.423143
  H      -7.608077     -1.902179      9.801997
  H      -8.206677     -0.888224      8.470781
  H      -8.592817     -4.781338      6.887663
  H      -6.638570     -5.955621      6.012012
  H      -5.760644     -4.403597      6.076810
  H      -8.242964     -6.421919      3.968393
  H      -9.080952     -5.097292      4.746256
  H      -9.741619     -5.450299      2.282869
  H      -8.125577     -4.882598      1.855244
  H      -9.185555     -2.800523      1.834684
  H     -10.460472     -3.304798      2.946580
  H      -9.157988     -2.837895      4.884944
  H      -8.661883     -1.553397      3.791811
  H      -6.640691     -2.521550      4.786743
  H      -6.686727     -2.898207      3.074302
  H      -3.973515      3.853608      6.682807
  H      -2.292729      3.788843      6.112416
  H      -2.675002      3.292620      7.775039
  H      -4.013942      1.331335      6.877107
  H      -3.659320      1.827202      5.221476
  H      -1.561165      0.963468      7.309860
  H      -1.204442      1.453060      5.639472
  H      -2.753973     -2.522075      5.229769
  H      -0.116182     -3.522514      6.034318
  H      -0.887672     -3.758377      4.444624
  H      -3.023719     -4.002673      7.428062
  H      -2.844865     -5.739950      7.686215
  H      -0.740247     -3.577332      8.239877
  H      -1.620108     -4.503882      9.441289
  H       0.021873     -6.152039      9.362765
  H       0.908887     -5.176935      8.196277
  H      -1.187162     -7.326543      7.599679
  H       0.532623     -7.377676      7.221965
  H      -0.845104     -6.825416      5.201320
  H       0.317646     -5.575835      5.584927
  N      -4.236617     -2.821749      4.176603
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.706822006273
  N      -3.155508     -4.088792      1.860128
  C      -2.618590     -5.203866      1.078271
  C      -2.423884     -6.464506      1.903860
  N      -3.563140     -6.704909      2.787217
  C      -4.838468     -6.968521      2.135803
  C      -5.988241     -6.572040      3.045760
  N      -5.828082     -5.219542      3.599408
  Mo     -3.988598     -4.428772      3.651483
  N      -2.841228     -5.353501      5.037694
  C      -3.344948     -6.725470      5.240935
  C      -3.255966     -7.552800      3.948518
  H      -4.388355     -6.705570      5.591943
  H      -2.774618     -7.239824      6.028722
  H      -3.943770     -8.412211      3.993823
  H      -2.239945     -7.958324      3.833724
  H      -6.899547     -6.647176      2.439765
  H      -6.094527     -7.320680      3.856360
  H      -4.881677     -6.356275      1.224390
  H      -4.948430     -8.029450      1.836470
  H      -1.634659     -4.954390      0.666985
  H      -3.261305     -5.418085      0.209248
  H      -1.552395     -6.324478      2.556836
  H      -2.213630     -7.324673      1.234604
  C      -2.112405      3.023458      2.955724
  C      -3.161481      3.221146      1.874014
  C      -4.542570      2.730484      2.274015
  O      -4.566749      1.331414      2.657653
  C      -4.538386      0.426706      1.634515
  O      -4.542606      0.736775      0.445451
  N      -4.495943     -0.837733      2.125117
  C      -4.383281     -1.995236      1.273936
  C      -2.979088     -2.721798      1.247264
  C      -2.492964     -2.747345     -0.246504
  C      -0.964948     -2.643277     -0.430754
  C      -0.451605     -1.302150      0.092685
  C      -1.300918     -0.801187      1.291683
  C      -1.907005     -1.959449      2.064738
  C      -9.636350     -0.195279     10.678612
  C      -9.710612     -1.429479      9.778477
  C      -8.416116     -1.662128      9.035812
  O      -8.559811     -2.865843      8.226519
  C      -7.461905     -3.174898      7.464418
  O      -6.432240     -2.509896      7.447818
  N      -7.704880     -4.310027      6.735680
  C      -6.727748     -4.876455      5.830772
  C      -7.022287     -4.658242      4.318282
  C      -8.341152     -5.370798      3.952517
  C      -8.904662     -4.874555      2.620928
  C      -9.379412     -3.413484      2.758329
  C      -8.650173     -2.698572      3.907791
  C      -7.193342     -3.144505      4.006006
  C      -2.973369      3.251622      6.792467
  C      -3.218485      1.848460      6.258333
  C      -1.957731      1.014921      6.293488
  O      -2.289935     -0.306541      5.813100
  C      -1.351159     -1.279075      6.041338
  O      -0.212855     -1.062178      6.475150
  N      -1.897790     -2.500200      5.780292
  C      -1.083359     -3.663594      5.529579
  C      -1.748448     -4.983838      5.975742
  C      -2.289541     -4.843648      7.412870
  C      -1.172798     -4.596924      8.429516
  C      -0.059313     -5.677069      8.364639
  C      -0.330293     -6.723868      7.279632
  C      -0.614160     -6.070953      5.924452
  H      -2.396932      3.548369      3.889890
  H      -1.135070      3.413998      2.630379
  H      -1.992072      1.947890      3.195241
  H      -2.861106      2.714175      0.941982
  H      -3.255405      4.297757      1.633007
  H      -5.254789      2.885965      1.469403
  H      -4.887667      3.250741      3.167512
  H      -4.491878     -0.988150      3.128981
  H      -4.646505     -1.664329      0.264057
  H      -5.133887     -2.732829      1.580720
  H      -2.910911     -3.612026     -0.780838
  H      -2.930178     -1.867631     -0.741142
  H      -0.704826     -2.761352     -1.500768
  H      -0.442821     -3.447130      0.088559
  H       0.603191     -1.407560      0.388028
  H      -0.472603     -0.566788     -0.710539
  H      -2.106954     -0.154795      0.939587
  H      -0.688635     -0.190209      1.962221
  H      -1.111133     -2.674473      2.312397
  H      -2.349729     -1.627203      3.022130
  H      -9.447997      0.716249     10.086752
  H      -8.825109     -0.285082     11.419375
  H     -10.576134     -0.055298     11.233058
  H     -10.508128     -1.315333      9.046799
  H      -9.950334     -2.310691     10.376327
  H      -7.576881     -1.791136      9.740461
  H      -8.174255     -0.814365      8.372916
  H      -8.595364     -4.774378      6.880319
  H      -6.638207     -5.959564      6.024692
  H      -5.764460     -4.406904      6.069417
  H      -8.225676     -6.460818      3.977790
  H      -9.070536     -5.137013      4.743726
  H      -9.725690     -5.520444      2.281851
  H      -8.121078     -4.939251      1.849818
  H      -9.203519     -2.877928      1.813029
  H     -10.463902     -3.383892      2.935424
  H      -9.163956     -2.885955      4.863642
  H      -8.684598     -1.610468      3.756922
  H      -6.655471     -2.548634      4.751594
  H      -6.705302     -2.943928      3.041060
  H      -3.886369      3.850380      6.758658
  H      -2.203523      3.777717      6.199996
  H      -2.637426      3.225023      7.835381
  H      -3.994972      1.341984      6.861888
  H      -3.587419      1.887527      5.223817
  H      -1.559575      0.937625      7.317821
  H      -1.169402      1.449622      5.650873
  H      -2.755028     -2.524073      5.205853
  H      -0.123581     -3.529217      6.044316
  H      -0.874954     -3.770524      4.444679
  H      -3.012380     -4.017023      7.426974
  H      -2.844498     -5.754911      7.679760
  H      -0.741302     -3.604572      8.244292
  H      -1.607449     -4.550629      9.437062
  H       0.048415     -6.179449      9.337608
  H       0.911409     -5.200022      8.157172
  H      -1.185686     -7.353009      7.578216
  H       0.530864     -7.404551      7.189138
  H      -0.859553     -6.838034      5.175802
  H       0.310358     -5.593065      5.562092
  N      -4.245620     -2.837806      4.156892
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.709118224714
  N      -3.156242     -4.084913      1.857832
  C      -2.635674     -5.204868      1.066533
  C      -2.431777     -6.460428      1.898349
  N      -3.566032     -6.696672      2.789534
  C      -4.848027     -6.960322      2.143733
  C      -5.994969     -6.558904      3.060527
  N      -5.829298     -5.203752      3.605749
  Mo     -3.985301     -4.419658      3.656302
  N      -2.836160     -5.345014      5.041141
  C      -3.344322     -6.716448      5.243734
  C      -3.255387     -7.544310      3.950484
  H      -4.390484     -6.693242      5.594054
  H      -2.776322     -7.232538      6.032219
  H      -3.941422     -8.406738      3.996616
  H      -2.237708     -7.945824      3.834180
  H      -6.914915     -6.638372      2.460851
  H      -6.095223     -7.300753      3.877907
  H      -4.894438     -6.351976      1.229217
  H      -4.962987     -8.022846      1.847770
  H      -1.652013     -4.960161      0.630611
  H      -3.302168     -5.422887      0.205966
  H      -1.554274     -6.317322      2.545316
  H      -2.226826     -7.322751      1.230715
  C      -2.043242      2.995217      2.910230
  C      -3.090874      3.185000      1.816845
  C      -4.489336      2.739076      2.220611
  O      -4.540019      1.353011      2.640385
  C      -4.514170      0.436307      1.624857
  O      -4.518563      0.733129      0.430259
  N      -4.486043     -0.821884      2.128690
  C      -4.378611     -1.981181      1.281126
  C      -2.980052     -2.714832      1.247159
  C      -2.520604     -2.732351     -0.248559
  C      -1.007579     -2.648408     -0.453528
  C      -0.453447     -1.309922      0.083524
  C      -1.267925     -0.803844      1.290241
  C      -1.890491     -1.969773      2.059901
  C      -9.720894     -0.286145     10.707295
  C      -9.762181     -1.515577      9.800583
  C      -8.447677     -1.711983      9.072675
  O      -8.567431     -2.896308      8.247188
  C      -7.461791     -3.186802      7.490996
  O      -6.430331     -2.527442      7.494094
  N      -7.698337     -4.309587      6.749730
  C      -6.722746     -4.866636      5.837083
  C      -7.020279     -4.638008      4.327682
  C      -8.343152     -5.344446      3.960870
  C      -8.905185     -4.842490      2.630882
  C      -9.373408     -3.377694      2.771761
  C      -8.641312     -2.668343      3.923949
  C      -7.184977     -3.120852      4.022009
  C      -2.996182      3.258644      6.772945
  C      -3.233528      1.838854      6.265344
  C      -1.960728      1.017349      6.296765
  O      -2.292025     -0.307094      5.827573
  C      -1.348726     -1.272673      6.043252
  O      -0.217445     -1.050860      6.460544
  N      -1.890510     -2.495188      5.782741
  C      -1.076660     -3.657826      5.526725
  C      -1.741879     -4.975069      5.976850
  C      -2.285542     -4.831536      7.413114
  C      -1.171949     -4.577352      8.432926
  C      -0.050446     -5.651420      8.368040
  C      -0.318774     -6.703838      7.288184
  C      -0.605710     -6.059994      5.929913
  H      -2.311788      3.554075      3.819472
  H      -1.056956      3.346242      2.577253
  H      -1.946121      1.934798      3.187482
  H      -2.797939      2.645107      0.904855
  H      -3.163642      4.251204      1.540435
  H      -5.197371      2.889165      1.394979
  H      -4.838082      3.290900      3.103754
  H      -4.484305     -0.972888      3.136585
  H      -4.644247     -1.647976      0.271826
  H      -5.129949     -2.719046      1.589520
  H      -2.957552     -3.590533     -0.784684
  H      -2.953788     -1.838395     -0.726929
  H      -0.778278     -2.753384     -1.525414
  H      -0.494573     -3.486306      0.046588
  H       0.599402     -1.442253      0.367875
  H      -0.468991     -0.549538     -0.712756
  H      -2.061472     -0.126582      0.945441
  H      -0.630431     -0.210967      1.963781
  H      -1.106478     -2.705969      2.300257
  H      -2.311940     -1.637761      3.017393
  H      -9.535498      0.632183     10.131867
  H      -8.921186     -0.375777     11.458412
  H     -10.673742     -0.157699     11.239942
  H     -10.572018     -1.412538      9.062250
  H      -9.980994     -2.416648     10.390829
  H      -7.611855     -1.847837      9.775555
  H      -8.210844     -0.849572      8.433587
  H      -8.590074     -4.772666      6.886593
  H      -6.636276     -5.951108      6.021138
  H      -5.757700     -4.400676      6.074799
  H      -8.232057     -6.436049      3.983427
  H      -9.071844     -5.109164      4.752765
  H      -9.730347     -5.484268      2.290749
  H      -8.120939     -4.910138      1.859541
  H      -9.193643     -2.839876      1.828298
  H     -10.459161     -3.343418      2.947586
  H      -9.157094     -2.856639      4.878574
  H      -8.671092     -1.578941      3.776263
  H      -6.644885     -2.529289      4.770136
  H      -6.694821     -2.918174      3.058787
  H      -3.919851      3.849900      6.734975
  H      -2.240806      3.781961      6.166117
  H      -2.642397      3.254473      7.813330
  H      -3.993395      1.333459      6.883194
  H      -3.623701      1.857460      5.237421
  H      -1.549070      0.948076      7.315060
  H      -1.182902      1.454071      5.648024
  H      -2.748546     -2.520613      5.214939
  H      -0.116585     -3.523915      6.037246
  H      -0.872174     -3.764780      4.442356
  H      -3.011834     -4.007391      7.424573
  H      -2.838358     -5.744834      7.680238
  H      -0.744794     -3.578445      8.251166
  H      -1.612013     -4.535864      9.441768
  H       0.064263     -6.150906      9.343070
  H       0.917782     -5.168575      8.154785
  H      -1.172391     -7.333487      7.590861
  H       0.544318     -7.382632      7.200591
  H      -0.850018     -6.831865      5.186888
  H       0.317655     -5.582607      5.562592
  N      -4.235463     -2.830137      4.167312
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.708427470893
  N      -3.154015     -4.076069      1.858400
  C      -2.649733     -5.191973      1.052161
  C      -2.443382     -6.455880      1.868476
  N      -3.568430     -6.696217      2.773234
  C      -4.858961     -6.962284      2.141860
  C      -5.998985     -6.557465      3.069717
  N      -5.828794     -5.198972      3.605646
  Mo     -3.983645     -4.421880      3.651154
  N      -2.834907     -5.353074      5.030102
  C      -3.337439     -6.725866      5.223736
  C      -3.242468     -7.544979      3.928338
  H      -4.382610     -6.709134      5.570031
  H      -2.769202     -7.243778      6.011040
  H      -3.915480     -8.416458      3.972198
  H      -2.219112     -7.930632      3.807228
  H      -6.926028     -6.641857      2.480235
  H      -6.089283     -7.294183      3.893308
  H      -4.915783     -6.358770      1.224143
  H      -4.976843     -8.026157      1.851343
  H      -1.672356     -4.950681      0.608486
  H      -3.324264     -5.395998      0.199196
  H      -1.558372     -6.322701      2.505180
  H      -2.249157     -7.311398      1.189452
  C      -2.085400      3.002677      2.869557
  C      -3.144184      3.186603      1.782369
  C      -4.545315      2.749843      2.198111
  O      -4.592344      1.366846      2.628188
  C      -4.548911      0.440026      1.611822
  O      -4.542888      0.726232      0.415857
  N      -4.501207     -0.816913      2.117229
  C      -4.378380     -1.978956      1.271286
  C      -2.974287     -2.710617      1.251843
  C      -2.486551     -2.744729     -0.233780
  C      -0.957425     -2.658976     -0.408539
  C      -0.421536     -1.321877      0.113219
  C      -1.263718     -0.809401      1.302973
  C      -1.895946     -1.965046      2.071666
  C      -9.661009     -0.326197     10.733607
  C      -9.722864     -1.564910      9.837356
  C      -8.419487     -1.746271      9.078552
  O      -8.554023     -2.926795      8.257668
  C      -7.454303     -3.210057      7.497770
  O      -6.420574     -2.559173      7.499909
  N      -7.694447     -4.321800      6.759995
  C      -6.725787     -4.867071      5.835726
  C      -7.020056     -4.623166      4.326932
  C      -8.354464     -5.311713      3.951649
  C      -8.903170     -4.796799      2.618615
  C      -9.351397     -3.320176      2.757192
  C      -8.618677     -2.624758      3.919365
  C      -7.165453     -3.097760      4.030413
  C      -3.003463      3.260505      6.732409
  C      -3.229769      1.821392      6.251898
  C      -1.949646      1.007690      6.298852
  O      -2.274458     -0.321810      5.835931
  C      -1.332943     -1.288300      6.056383
  O      -0.203846     -1.072078      6.477968
  N      -1.876494     -2.505697      5.784944
  C      -1.068532     -3.669814      5.532958
  C      -1.747783     -4.983547      5.978554
  C      -2.314520     -4.833892      7.407962
  C      -1.213595     -4.570245      8.444909
  C      -0.091346     -5.635649      8.402271
  C      -0.345222     -6.697269      7.326446
  C      -0.612579     -6.067925      5.957633
  H      -2.342803      3.573858      3.772106
  H      -1.097995      3.343050      2.525834
  H      -1.989236      1.949040      3.156938
  H      -2.858035      2.633601      0.874983
  H      -3.216481      4.247997      1.496050
  H      -5.261760      2.893292      1.369753
  H      -4.892178      3.315559      3.081812
  H      -4.491784     -0.955822      3.128989
  H      -4.635401     -1.650318      0.253881
  H      -5.129430     -2.717240      1.576691
  H      -2.905248     -3.602980     -0.760383
  H      -2.920476     -1.867386     -0.730985
  H      -0.696073     -2.784515     -1.469163
  H      -0.449929     -3.478953      0.122578
  H       0.636767     -1.444138      0.413404
  H      -0.430420     -0.577381     -0.695147
  H      -2.061263     -0.138210      0.938738
  H      -0.641307     -0.211275      1.982123
  H      -1.109900     -2.700332      2.323700
  H      -2.328713     -1.631001      3.020423
  H      -9.461393      0.576139     10.140422
  H      -8.872132     -0.412764     11.488890
  H     -10.603391     -0.172658     11.269923
  H     -10.556717     -1.477769      9.109344
  H      -9.921619     -2.471930     10.450015
  H      -7.565759     -1.873526      9.767648
  H      -8.198744     -0.879731      8.426008
  H      -8.586477     -4.782884      6.898319
  H      -6.642654     -5.952994      6.008175
  H      -5.759994     -4.404469      6.077177
  H      -8.258648     -6.407076      3.973803
  H      -9.085934     -5.067346      4.739172
  H      -9.739488     -5.426779      2.273089
  H      -8.113176     -4.876315      1.851953
  H      -9.152220     -2.779479      1.816891
  H     -10.442661     -3.269591      2.920721
  H      -9.147219     -2.811830      4.868150
  H      -8.632774     -1.531864      3.775220
  H      -6.625165     -2.516994      4.787278
  H      -6.661689     -2.892025      3.075494
  H      -3.933234      3.847003      6.676028
  H      -2.250542      3.777372      6.117811
  H      -2.649312      3.281891      7.778758
  H      -3.985559      1.320076      6.875771
  H      -3.622695      1.817925      5.221272
  H      -1.539790      0.948748      7.320104
  H      -1.172112      1.444018      5.651433
  H      -2.738209     -2.521071      5.216064
  H      -0.109310     -3.543421      6.055860
  H      -0.854631     -3.772636      4.447931
  H      -3.045711     -4.013219      7.406683
  H      -2.869552     -5.750661      7.668946
  H      -0.782879     -3.575420      8.265416
  H      -1.667082     -4.523632      9.444865
  H       0.012551     -6.124090      9.378585
  H       0.876721     -5.149851      8.199168
  H      -1.204997     -7.323766      7.621411
  H       0.519344     -7.376110      7.257058
  H      -0.848130     -6.847173      5.222830
  H       0.315110     -5.594255      5.595840
  N      -4.226793     -2.829232      4.165929
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.709234450828
  N      -3.162157     -4.076473      1.852147
  C      -2.668911     -5.193827      1.040698
  C      -2.448093     -6.454003      1.860325
  N      -3.566429     -6.695726      2.772227
  C      -4.857725     -6.966046      2.145784
  C      -5.995441     -6.563722      3.076011
  N      -5.830996     -5.203380      3.609021
  Mo     -3.985102     -4.422214      3.651495
  N      -2.828493     -5.352054      5.028348
  C      -3.329639     -6.724786      5.222568
  C      -3.232228     -7.543107      3.926613
  H      -4.375763     -6.709591      5.568540
  H      -2.761172     -7.241074      6.010843
  H      -3.898997     -8.420035      3.971651
  H      -2.205575     -7.920025      3.803233
  H      -6.923222     -6.651709      2.488304
  H      -6.080876     -7.300388      3.900765
  H      -4.919895     -6.363711      1.227420
  H      -4.972139     -8.030578      1.857613
  H      -1.698037     -4.953027      0.578809
  H      -3.359418     -5.401734      0.199024
  H      -1.558794     -6.313461      2.490674
  H      -2.254355     -7.311761      1.183702
  C      -2.024126      2.974345      2.901610
  C      -3.072740      3.166331      1.807385
  C      -4.476041      2.735521      2.215701
  O      -4.541031      1.350429      2.636520
  C      -4.520329      0.436236      1.620128
  O      -4.521442      0.735621      0.428357
  N      -4.501518     -0.820654      2.124454
  C      -4.390281     -1.979092      1.276228
  C      -2.989703     -2.708844      1.244854
  C      -2.519698     -2.732463     -0.245347
  C      -1.001759     -2.650278     -0.436072
  C      -0.453025     -1.310246      0.093841
  C      -1.279003     -0.800388      1.292334
  C      -1.906885     -1.962547      2.060630
  C      -9.707909     -0.294292     10.705231
  C      -9.755402     -1.527410      9.805637
  C      -8.446155     -1.718462      9.065492
  O      -8.568684     -2.905368      8.246494
  C      -7.461787     -3.196132      7.494296
  O      -6.431519     -2.537838      7.496642
  N      -7.693160     -4.321089      6.761322
  C      -6.720280     -4.870972      5.841981
  C      -7.020436     -4.636660      4.333600
  C      -8.346423     -5.337872      3.964803
  C      -8.901610     -4.835406      2.631550
  C      -9.364163     -3.367458      2.768483
  C      -8.636351     -2.661605      3.926061
  C      -7.181186     -3.117630      4.032764
  C      -3.006576      3.256808      6.775920
  C      -3.235428      1.829056      6.274248
  C      -1.958213      1.008983      6.317206
  O      -2.283277     -0.314532      5.840085
  C      -1.338910     -1.280562      6.050330
  O      -0.207793     -1.062067      6.474686
  N      -1.878640     -2.499279      5.776408
  C      -1.067110     -3.662824      5.524639
  C      -1.740435     -4.978037      5.972090
  C      -2.302972     -4.829376      7.403193
  C      -1.201898     -4.555414      8.434178
  C      -0.062438     -5.608990      8.378255
  C      -0.317645     -6.680216      7.313357
  C      -0.601950     -6.059461      5.944626
  H      -2.282627      3.546397      3.805235
  H      -1.033331      3.309311      2.562949
  H      -1.939862      1.917517      3.190487
  H      -2.786145      2.616219      0.898711
  H      -3.135603      4.230450      1.522610
  H      -5.185497      2.893357      1.390269
  H      -4.816976      3.291692      3.100690
  H      -4.497999     -0.973871      3.140183
  H      -4.655526     -1.645722      0.266952
  H      -5.137732     -2.720874      1.582267
  H      -2.948996     -3.589175     -0.777963
  H      -2.952275     -1.844991     -0.729466
  H      -0.757519     -2.766377     -1.502062
  H      -0.494471     -3.482340      0.080641
  H       0.603595     -1.438693      0.387187
  H      -0.464378     -0.555472     -0.710587
  H      -2.073267     -0.123471      0.938101
  H      -0.647159     -0.206560      1.969755
  H      -1.122874     -2.699221      2.306269
  H      -2.330441     -1.629702      3.013203
  H      -9.527339      0.621966     10.115881
  H      -8.902196     -0.374530     11.455367
  H     -10.657269     -0.165457     11.245641
  H     -10.570561     -1.431684      9.073286
  H      -9.967179     -2.426976     10.404121
  H      -7.603944     -1.845739      9.764438
  H      -8.216983     -0.856728      8.417229
  H      -8.585043     -4.784017      6.897269
  H      -6.631385     -5.956217      6.021591
  H      -5.755066     -4.404124      6.078097
  H      -8.240686     -6.430047      3.991099
  H      -9.076529     -5.096668      4.753318
  H      -9.729324     -5.474003      2.289393
  H      -8.114208     -4.908074      1.863767
  H      -9.175321     -2.829397      1.826391
  H     -10.451844     -3.328569      2.936299
  H      -9.158307     -2.850286      4.877103
  H      -8.662640     -1.571709      3.779259
  H      -6.644986     -2.530538      4.786187
  H      -6.684979     -2.911084      3.074802
  H      -3.933635      3.848273      6.722638
  H      -2.246883      3.776759      6.172732
  H      -2.660964      3.262008      7.823557
  H      -3.997519      1.325166      6.888821
  H      -3.620693      1.840752      5.241533
  H      -1.554469      0.937679      7.339768
  H      -1.175748      1.448024      5.676948
  H      -2.740391     -2.520473      5.212727
  H      -0.110279     -3.532771      6.045136
  H      -0.850777     -3.768162      4.441122
  H      -3.041297     -4.013673      7.404279
  H      -2.849435     -5.749624      7.668788
  H      -0.786442     -3.550554      8.258660
  H      -1.654576     -4.521927      9.437891
  H       0.064653     -6.092489      9.357541
  H       0.896751     -5.111335      8.154379
  H      -1.169589     -7.311246      7.620444
  H       0.551376     -7.353592      7.239625
  H      -0.841138     -6.842955      5.214948
  H       0.320455     -5.585036      5.571619
  N      -4.228714     -2.833366      4.168974
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.709154037716
  N      -3.152880     -4.094915      1.852481
  C      -2.685339     -5.222849      1.039948
  C      -2.457355     -6.475581      1.866711
  N      -3.568361     -6.708965      2.784914
  C      -4.859014     -6.982422      2.164792
  C      -5.992431     -6.571903      3.088756
  N      -5.824720     -5.207377      3.611684
  Mo     -3.979122     -4.427980      3.653009
  N      -2.825468     -5.347830      5.032710
  C      -3.340945     -6.719389      5.236462
  C      -3.236272     -7.549179      3.944342
  H      -4.392828     -6.693251      5.576960
  H      -2.783323     -7.234845      6.032722
  H      -3.898807     -8.429848      3.991721
  H      -2.209423     -7.921920      3.824909
  H      -6.917015     -6.662635      2.501134
  H      -6.082310     -7.303418      3.915100
  H      -4.919881     -6.386499      1.245423
  H      -4.975850     -8.049247      1.884799
  H      -1.723009     -4.992028      0.556065
  H      -3.395853     -5.436193      0.215001
  H      -1.564597     -6.328087      2.490387
  H      -2.268670     -7.339340      1.196065
  C      -2.085227      3.007309      2.933353
  C      -3.127532      3.186068      1.836938
  C      -4.523931      2.733615      2.234043
  O      -4.566370      1.344376      2.645933
  C      -4.534303      0.428245      1.626442
  O      -4.542366      0.726387      0.432357
  N      -4.502057     -0.833644      2.123965
  C      -4.378873     -1.990370      1.273711
  C      -2.975212     -2.718249      1.248914
  C      -2.510048     -2.720783     -0.244044
  C      -0.997097     -2.656268     -0.433340
  C      -0.443207     -1.317491      0.102662
  C      -1.260848     -0.807802      1.303186
  C      -1.891746     -1.971415      2.071253
  C      -9.767418     -0.261326     10.674011
  C      -9.791045     -1.508140      9.783826
  C      -8.472705     -1.689694      9.055660
  O      -8.578028     -2.874212      8.233161
  C      -7.467599     -3.160648      7.482794
  O      -6.443592     -2.487003      7.481933
  N      -7.690318     -4.297903      6.754151
  C      -6.713253     -4.857554      5.843030
  C      -7.011855     -4.633284      4.333257
  C      -8.338593     -5.333955      3.972054
  C      -8.893690     -4.840915      2.636378
  C      -9.354493     -3.372853      2.765673
  C      -8.623875     -2.659417      3.915962
  C      -7.169727     -3.116659      4.020786
  C      -2.963960      3.252548      6.799933
  C      -3.204414      1.844959      6.274235
  C      -1.936533      1.018228      6.307220
  O      -2.266902     -0.302595      5.824280
  C      -1.323989     -1.277575      6.044123
  O      -0.191908     -1.066376      6.468804
  N      -1.870031     -2.495390      5.763543
  C      -1.059566     -3.664449      5.521250
  C      -1.731837     -4.980604      5.967963
  C      -2.271229     -4.835361      7.403869
  C      -1.161782     -4.583135      8.426899
  C      -0.020812     -5.637003      8.340334
  C      -0.299326     -6.705301      7.279773
  C      -0.601743     -6.074585      5.917469
  H      -2.356967      3.576402      3.833294
  H      -1.098979      3.350848      2.600183
  H      -1.989540      1.950399      3.222649
  H      -2.826324      2.645704      0.927914
  H      -3.205838      4.251488      1.558028
  H      -5.228840      2.882261      1.409027
  H      -4.877479      3.280469      3.117212
  H      -4.494827     -0.983627      3.129649
  H      -4.638183     -1.655568      0.261346
  H      -5.127940     -2.734591      1.576689
  H      -2.961823     -3.568787     -0.794901
  H      -2.925243     -1.808531     -0.716966
  H      -0.759487     -2.766243     -1.501949
  H      -0.496716     -3.495630      0.076714
  H       0.604469     -1.450045      0.387273
  H      -0.460333     -0.560868     -0.691888
  H      -2.048123     -0.127498      0.953881
  H      -0.624955     -0.218469      1.978725
  H      -1.111166     -2.706637      2.325498
  H      -2.323241     -1.634123      3.022371
  H      -9.572002      0.640637     10.093232
  H      -8.990596     -0.340193     11.437880
  H     -10.722531     -0.115632     11.187050
  H     -10.611315     -1.431252      9.043187
  H      -9.989074     -2.410190     10.390760
  H      -7.633911     -1.817134      9.754376
  H      -8.246630     -0.825929      8.418655
  H      -8.582152     -4.762189      6.888001
  H      -6.627201     -5.941180      6.030728
  H      -5.745777     -4.393821      6.076649
  H      -8.235468     -6.425909      4.006743
  H      -9.066442     -5.084753      4.760511
  H      -9.721166     -5.480606      2.299341
  H      -8.107356     -4.918952      1.867959
  H      -9.168264     -2.842359      1.819519
  H     -10.440314     -3.331922      2.937226
  H      -9.143639     -2.839829      4.870224
  H      -8.649123     -1.571039      3.761495
  H      -6.630230     -2.523609      4.768538
  H      -6.675621     -2.919534      3.057729
  H      -3.882040      3.847720      6.759466
  H      -2.196822      3.777534      6.209045
  H      -2.625015      3.233017      7.840967
  H      -3.973413      1.337829      6.880343
  H      -3.583281      1.877221      5.244192
  H      -1.534721      0.937936      7.329118
  H      -1.151470      1.458993      5.668664
  H      -2.728396     -2.516235      5.199170
  H      -0.108170     -3.532958      6.046849
  H      -0.834954     -3.775767      4.440888
  H      -2.994342     -4.010788      7.412324
  H      -2.824012     -5.745842      7.673736
  H      -0.756557     -3.570912      8.265458
  H      -1.600613     -4.573800      9.437842
  H       0.137190     -6.120763      9.319932
  H       0.928480     -5.138590      8.088936
  H      -1.147616     -7.332548      7.599644
  H       0.563608     -7.384100      7.190185
  H      -0.859411     -6.854959      5.184686
  H       0.319719     -5.606255      5.533549
  N      -4.218883     -2.838884      4.164726
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.710116112605
  N      -3.157868     -4.087464      1.846136
  C      -2.707752     -5.211826      1.017935
  C      -2.465877     -6.468358      1.836946
  N      -3.565156     -6.707642      2.771591
  C      -4.864876     -6.987805      2.167457
  C      -5.992071     -6.578341      3.104629
  N      -5.825650     -5.210245      3.615382
  Mo     -3.977776     -4.430311      3.649309
  N      -2.815346     -5.352258      5.023538
  C      -3.320543     -6.725530      5.221592
  C      -3.213251     -7.547682      3.926808
  H      -4.370427     -6.709087      5.562247
  H      -2.758198     -7.239285      6.015953
  H      -3.862975     -8.438796      3.974925
  H      -2.180374     -7.903640      3.800459
  H      -6.924362     -6.678339      2.528055
  H      -6.068384     -7.303641      3.938880
  H      -4.939567     -6.395687      1.244211
  H      -4.980813     -8.055780      1.892564
  H      -1.753385     -4.981606      0.512833
  H      -3.438078     -5.418602      0.205854
  H      -1.563306     -6.321603      2.447875
  H      -2.285178     -7.328919      1.160249
  C      -2.061160      2.980874      2.922138
  C      -3.108689      3.167242      1.828953
  C      -4.509254      2.729267      2.235391
  O      -4.565426      1.341120      2.649108
  C      -4.541623      0.426758      1.627850
  O      -4.545424      0.727027      0.434491
  N      -4.514863     -0.835205      2.123943
  C      -4.392201     -1.990181      1.270831
  C      -2.987383     -2.714419      1.242571
  C      -2.518932     -2.727397     -0.248430
  C      -1.002161     -2.657274     -0.433838
  C      -0.452029     -1.315967      0.095239
  C      -1.276494     -0.803225      1.293210
  C      -1.907470     -1.963484      2.063023
  C      -9.783210     -0.270279     10.662318
  C      -9.798540     -1.510012      9.769599
  C      -8.478301     -1.693622      9.049235
  O      -8.577859     -2.888712      8.235486
  C      -7.462288     -3.180658      7.493304
  O      -6.437148     -2.512077      7.495229
  N      -7.683805     -4.311303      6.765500
  C      -6.709933     -4.863846      5.848931
  C      -7.010930     -4.633343      4.340499
  C      -8.343585     -5.326808      3.978302
  C      -8.895429     -4.828209      2.642168
  C      -9.346558     -3.353663      2.770636
  C      -8.613421     -2.645146      3.923871
  C      -7.160063     -3.112457      4.032326
  C      -2.965385      3.242466      6.813429
  C      -3.201137      1.822864      6.301220
  C      -1.929226      1.000849      6.333373
  O      -2.259537     -0.314568      5.843265
  C      -1.317302     -1.283434      6.045257
  O      -0.187592     -1.068917      6.470960
  N      -1.857935     -2.498845      5.757763
  C      -1.049594     -3.667151      5.516486
  C      -1.726243     -4.979680      5.962832
  C      -2.282394     -4.827010      7.392959
  C      -1.183336     -4.558273      8.425820
  C      -0.031789     -5.598106      8.353501
  C      -0.296456     -6.679694      7.302666
  C      -0.591618     -6.066988      5.931572
  H      -2.319166      3.559204      3.820776
  H      -1.071175      3.310817      2.581030
  H      -1.977882      1.925356      3.217632
  H      -2.818218      2.618815      0.920417
  H      -3.176837      4.231661      1.544931
  H      -5.218588      2.885551      1.412132
  H      -4.853044      3.281210      3.121572
  H      -4.500150     -0.986887      3.131071
  H      -4.655490     -1.655385      0.260769
  H      -5.136485     -2.736497      1.574052
  H      -2.958243     -3.578441     -0.790035
  H      -2.941913     -1.829153     -0.726060
  H      -0.755003     -2.776694     -1.500120
  H      -0.503268     -3.490911      0.087485
  H       0.601197     -1.444060      0.386020
  H      -0.465948     -0.562975     -0.708106
  H      -2.066371     -0.125226      0.939768
  H      -0.643742     -0.210474      1.969730
  H      -1.124341     -2.695977      2.318006
  H      -2.339924     -1.625325      3.013620
  H      -9.612897      0.647361     10.077698
  H      -8.981566     -0.338112     11.417665
  H     -10.742604     -0.153511     11.188055
  H     -10.607534     -1.427664      9.029605
  H     -10.003213     -2.407787     10.365743
  H      -7.641600     -1.810338      9.756013
  H      -8.253444     -0.832611      8.403488
  H      -8.576829     -4.771822      6.895933
  H      -6.622709     -5.948014      6.031966
  H      -5.743255     -4.399321      6.081311
  H      -8.247434     -6.420766      4.012886
  H      -9.071007     -5.073112      4.766043
  H      -9.729063     -5.462757      2.303875
  H      -8.107335     -4.912563      1.874760
  H      -9.152764     -2.822501      1.825433
  H     -10.434988     -3.304743      2.938069
  H      -9.137796     -2.823943      4.876329
  H      -8.631272     -1.554799      3.770216
  H      -6.618021     -2.523200      4.783043
  H      -6.661201     -2.915029      3.071719
  H      -3.887043      3.837060      6.763181
  H      -2.200615      3.763798      6.217349
  H      -2.624323      3.236694      7.858822
  H      -3.962886      1.315297      6.914121
  H      -3.589228      1.844117      5.272605
  H      -1.526885      0.916803      7.353099
  H      -1.145191      1.445604      5.698334
  H      -2.721392     -2.515503      5.197461
  H      -0.099344     -3.539219      6.047025
  H      -0.819449     -3.776812      4.438116
  H      -3.013991     -4.008129      7.390706
  H      -2.832170     -5.741354      7.661466
  H      -0.783323     -3.545107      8.265895
  H      -1.633389     -4.548701      9.430667
  H       0.126730     -6.069300      9.335811
  H       0.913694     -5.091010      8.100979
  H      -1.145563     -7.307322      7.622159
  H       0.571046     -7.354912      7.226833
  H      -0.839745     -6.855963      5.208530
  H       0.329347     -5.598293      5.547550
  N      -4.213797     -2.839710      4.164447
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.709491024523
  N      -3.165655     -4.068652      1.842264
  C      -2.726241     -5.184903      1.003374
  C      -2.477084     -6.450994      1.800772
  N      -3.564506     -6.697895      2.746764
  C      -4.867114     -6.980557      2.152865
  C      -5.989007     -6.574607      3.097337
  N      -5.833200     -5.202389      3.604855
  Mo     -3.985519     -4.426514      3.641375
  N      -2.819710     -5.358223      5.008413
  C      -3.309417     -6.734349      5.191489
  C      -3.194464     -7.540808      3.891616
  H      -4.357272     -6.732821      5.528463
  H      -2.742057     -7.248228      5.982430
  H      -3.828071     -8.441046      3.934024
  H      -2.155129     -7.877163      3.757544
  H      -6.925246     -6.679246      2.526679
  H      -6.052419     -7.301318      3.933699
  H      -4.955165     -6.388777      1.230503
  H      -4.977463     -8.049151      1.879713
  H      -1.785539     -4.953597      0.497031
  H      -3.456062     -5.378342      0.203437
  H      -1.568134     -6.313233      2.399596
  H      -2.305425     -7.303503      1.111637
  C      -1.980955      2.925716      2.943208
  C      -3.013075      3.118602      1.831370
  C      -4.425628      2.708675      2.227082
  O      -4.517541      1.325142      2.645599
  C      -4.522897      0.424989      1.626924
  O      -4.531199      0.737733      0.436794
  N      -4.530598     -0.833265      2.125504
  C      -4.415221     -1.984041      1.269625
  C      -3.008054     -2.701810      1.233149
  C      -2.538858     -2.727151     -0.257223
  C      -1.019696     -2.652461     -0.441316
  C      -0.472349     -1.303778      0.073618
  C      -1.299344     -0.785006      1.269490
  C      -1.928443     -1.944266      2.046067
  C      -9.665404     -0.262580     10.680960
  C      -9.733430     -1.509098      9.799025
  C      -8.435078     -1.704412      9.040025
  O      -8.569144     -2.891708      8.228007
  C      -7.468126     -3.175337      7.470894
  O      -6.442822     -2.511317      7.462703
  N      -7.687311     -4.323539      6.762704
  C      -6.714764     -4.871550      5.841329
  C      -7.020141     -4.643464      4.333226
  C      -8.338163     -5.353867      3.966970
  C      -8.889415     -4.865790      2.627976
  C      -9.363515     -3.406134      2.756961
  C      -8.649214     -2.691271      3.916039
  C      -7.194003     -3.130860      4.029539
  C      -3.013971      3.249368      6.843872
  C      -3.238851      1.823829      6.329872
  C      -1.958985      1.003844      6.365541
  O      -2.281582     -0.315347      5.870127
  C      -1.333243     -1.280541      6.054239
  O      -0.203046     -1.064892      6.484476
  N      -1.867449     -2.493979      5.756950
  C      -1.057234     -3.661390      5.520553
  C      -1.742571     -4.973530      5.963799
  C      -2.332513     -4.813423      7.385516
  C      -1.254588     -4.511542      8.436102
  C      -0.079770     -5.523399      8.385479
  C      -0.315128     -6.629962      7.351788
  C      -0.599392     -6.048376      5.966330
  H      -2.240297      3.514427      3.840577
  H      -0.979658      3.245244      2.609664
  H      -1.919289      1.868989      3.247212
  H      -2.725397      2.555809      0.932981
  H      -3.056639      4.179682      1.531394
  H      -5.124462      2.880096      1.394079
  H      -4.766163      3.265350      3.109987
  H      -4.514995     -1.000211      3.142193
  H      -4.686153     -1.644191      0.264816
  H      -5.153074     -2.738152      1.572527
  H      -2.968869     -3.581349     -0.788834
  H      -2.968807     -1.842859     -0.739393
  H      -0.764425     -2.786407     -1.504867
  H      -0.521980     -3.477060      0.095138
  H       0.586714     -1.424302      0.367270
  H      -0.488093     -0.557961     -0.741989
  H      -2.092522     -0.107988      0.910833
  H      -0.664361     -0.188475      1.946105
  H      -1.143939     -2.676676      2.299929
  H      -2.350960     -1.603785      2.995360
  H      -9.463704      0.631821     10.070985
  H      -8.876072     -0.338680     11.437230
  H     -10.606669     -0.106183     11.221775
  H     -10.558492     -1.430370      9.068990
  H      -9.938924     -2.402587     10.425976
  H      -7.589205     -1.827404      9.733596
  H      -8.206965     -0.848296      8.379272
  H      -8.575171     -4.797803      6.906320
  H      -6.620866     -5.956285      6.024569
  H      -5.748805     -4.402094      6.071332
  H      -8.227155     -6.442221      4.003176
  H      -9.069362     -5.109511      4.751086
  H      -9.707650     -5.510864      2.284350
  H      -8.099671     -4.935097      1.865948
  H      -9.175628     -2.871785      1.814541
  H     -10.448386     -3.376619      2.918944
  H      -9.171495     -2.881674      4.865011
  H      -8.685759     -1.604886      3.766592
  H      -6.668425     -2.539866      4.784477
  H      -6.699215     -2.921222      3.073523
  H      -3.941813      3.842254      6.786573
  H      -2.250397      3.773078      6.251132
  H      -2.674979      3.247746      7.894981
  H      -4.000178      1.314474      6.938752
  H      -3.624191      1.843601      5.296316
  H      -1.554984      0.919624      7.389043
  H      -1.178389      1.453583      5.731603
  H      -2.733205     -2.513022      5.200897
  H      -0.110784     -3.534013      6.063788
  H      -0.811126     -3.770160      4.441872
  H      -3.083364     -4.007762      7.365905
  H      -2.873427     -5.738996      7.651037
  H      -0.868235     -3.492075      8.281127
  H      -1.725716     -4.507290      9.431788
  H       0.082214     -5.973026      9.373219
  H       0.856291     -4.996610      8.128443
  H      -1.161542     -7.264209      7.671259
  H       0.563846     -7.293077      7.298665
  H      -0.829229     -6.851871      5.258671
  H       0.320277     -5.577548      5.583345
  N      -4.221051     -2.842277      4.170251
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.710747875362
  N      -3.163260     -4.080034      1.840384
  C      -2.750329     -5.200248      0.990173
  C      -2.489890     -6.464018      1.788785
  N      -3.566054     -6.707818      2.749408
  C      -4.875961     -6.994380      2.169924
  C      -5.990478     -6.582873      3.121623
  N      -5.827016     -5.208201      3.618322
  Mo     -3.977028     -4.434693      3.644032
  N      -2.804934     -5.362598      5.006614
  C      -3.301351     -6.737766      5.194273
  C      -3.186518     -7.547351      3.894773
  H      -4.351083     -6.731914      5.532121
  H      -2.736422     -7.251785      5.986842
  H      -3.814386     -8.453152      3.940821
  H      -2.145637     -7.876245      3.757269
  H      -6.931413     -6.691144      2.558569
  H      -6.049827     -7.302973      3.962800
  H      -4.970997     -6.408577      1.244288
  H      -4.990626     -8.064776      1.903763
  H      -1.816509     -4.975263      0.455985
  H      -3.506645     -5.393446      0.205854
  H      -1.571858     -6.324500      2.375577
  H      -2.328800     -7.318088      1.099346
  C      -2.025083      2.937870      2.927378
  C      -3.071495      3.132712      1.831932
  C      -4.479026      2.718405      2.241304
  O      -4.555953      1.332007      2.656298
  C      -4.544688      0.422469      1.632726
  O      -4.549703      0.728931      0.443539
  N      -4.536366     -0.839172      2.127000
  C      -4.410023     -1.990134      1.270571
  C      -3.001599     -2.706828      1.240774
  C      -2.529526     -2.717115     -0.247834
  C      -1.008529     -2.657145     -0.419902
  C      -0.461069     -1.313222      0.098938
  C      -1.293134     -0.795078      1.291130
  C      -1.925771     -1.953406      2.061041
  C      -9.773344     -0.264685     10.648900
  C      -9.793870     -1.511542      9.766825
  C      -8.477924     -1.691013      9.035721
  O      -8.578772     -2.888635      8.229096
  C      -7.462925     -3.178082      7.489167
  O      -6.442035     -2.504697      7.485253
  N      -7.675050     -4.320429      6.777056
  C      -6.703449     -4.867516      5.855041
  C      -7.009490     -4.634791      4.347789
  C      -8.341424     -5.328343      3.985280
  C      -8.885173     -4.836359      2.643303
  C      -9.336589     -3.362290      2.763061
  C      -8.614477     -2.652551      3.922112
  C      -7.161789     -3.114983      4.042374
  C      -2.971711      3.242604      6.835360
  C      -3.204257      1.824409      6.316592
  C      -1.930298      1.000343      6.352560
  O      -2.256018     -0.318596      5.858290
  C      -1.309413     -1.290864      6.054180
  O      -0.179177     -1.082596      6.486743
  N      -1.846751     -2.501358      5.748544
  C      -1.039853     -3.671064      5.515110
  C      -1.725055     -4.982994      5.956479
  C      -2.304354     -4.826945      7.380681
  C      -1.222872     -4.530398      8.426194
  C      -0.040433     -5.535266      8.357934
  C      -0.286290     -6.644442      7.330914
  C      -0.585628     -6.064354      5.947103
  H      -2.270277      3.528858      3.822706
  H      -1.029472      3.249258      2.580681
  H      -1.960152      1.883758      3.232318
  H      -2.791215      2.573184      0.927566
  H      -3.122459      4.194757      1.538012
  H      -5.187725      2.885615      1.416763
  H      -4.813165      3.275466      3.128497
  H      -4.517205     -0.998400      3.140890
  H      -4.675501     -1.651904      0.262859
  H      -5.148025     -2.744209      1.570443
  H      -2.974238     -3.561349     -0.794373
  H      -2.943456     -1.812345     -0.724593
  H      -0.748191     -2.790713     -1.480152
  H      -0.519583     -3.485288      0.119892
  H       0.594348     -1.436757      0.395082
  H      -0.473771     -0.567845     -0.712560
  H      -2.083314     -0.118576      0.931903
  H      -0.664413     -0.199887      1.969742
  H      -1.144723     -2.687906      2.317068
  H      -2.352807     -1.613522      3.007927
  H      -9.600992      0.645138     10.050560
  H      -8.973637     -0.323908     11.405552
  H     -10.729496     -0.141997     11.178374
  H     -10.608958     -1.441997      9.029579
  H      -9.990810     -2.406792     10.377707
  H      -7.637300     -1.799335      9.739354
  H      -8.258643     -0.832675      8.380915
  H      -8.566268     -4.785597      6.910018
  H      -6.612837     -5.952115      6.036184
  H      -5.736168     -4.401329      6.083469
  H      -8.247449     -6.421578      4.027862
  H      -9.071265     -5.067852      4.768095
  H      -9.716743     -5.471481      2.302926
  H      -8.092832     -4.924215      1.881565
  H      -9.133657     -2.832913      1.818489
  H     -10.426236     -3.312929      2.919664
  H      -9.145223     -2.832747      4.870360
  H      -8.634142     -1.563138      3.767891
  H      -6.629174     -2.527849      4.798624
  H      -6.657411     -2.912328      3.087703
  H      -3.893408      3.837920      6.781278
  H      -2.202626      3.765438      6.245727
  H      -2.637172      3.233423      7.883652
  H      -3.971187      1.316767      6.923189
  H      -3.584415      1.849735      5.283333
  H      -1.529181      0.915676      7.376670
  H      -1.146524      1.447413      5.718404
  H      -2.713102     -2.515458      5.194375
  H      -0.096584     -3.546091      6.060932
  H      -0.790497     -3.779543      4.438711
  H      -3.053348     -4.020777      7.366565
  H      -2.842461     -5.752122      7.647685
  H      -0.847996     -3.505419      8.278923
  H      -1.686767     -4.541555      9.425213
  H       0.144443     -5.981736      9.346225
  H       0.886854     -5.003565      8.081726
  H      -1.128288     -7.277871      7.661123
  H       0.591626     -7.307667      7.270114
  H      -0.827672     -6.869876      5.242808
  H       0.332121     -5.598678      5.552182
  N      -4.205404     -2.848111      4.169613
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.710750969906
  N      -3.162943     -4.086458      1.833208
  C      -2.784974     -5.211849      0.972158
  C      -2.504873     -6.472569      1.772804
  N      -3.564909     -6.715020      2.750922
  C      -4.877950     -7.013571      2.190384
  C      -5.984930     -6.597827      3.143248
  N      -5.824448     -5.217239      3.620113
  Mo     -3.975350     -4.438329      3.639093
  N      -2.797090     -5.355260      5.000695
  C      -3.296039     -6.731976      5.194698
  C      -3.170458     -7.546500      3.898474
  H      -4.348906     -6.725202      5.527205
  H      -2.737753     -7.243205      5.993476
  H      -3.782637     -8.464070      3.947670
  H      -2.125696     -7.858222      3.760860
  H      -6.924313     -6.717921      2.587790
  H      -6.038663     -7.308286      3.991162
  H      -4.982259     -6.438245      1.260561
  H      -4.990858     -8.086840      1.938292
  H      -1.866655     -4.993480      0.399556
  H      -3.574916     -5.407274      0.214564
  H      -1.576066     -6.325459      2.343252
  H      -2.353881     -7.330898      1.085940
  C      -2.051100      2.932609      2.948086
  C      -3.098654      3.134858      1.858563
  C      -4.502637      2.708387      2.266722
  O      -4.574397      1.316354      2.664968
  C      -4.570385      0.414433      1.636414
  O      -4.574946      0.726253      0.443622
  N      -4.556609     -0.852250      2.121009
  C      -4.417859     -1.999565      1.259465
  C      -3.003783     -2.710000      1.236282
  C      -2.526324     -2.713985     -0.250494
  C      -1.008987     -2.654044     -0.419251
  C      -0.463060     -1.308251      0.107316
  C      -1.293184     -0.791996      1.300525
  C      -1.933652     -1.951789      2.067742
  C      -9.816503     -0.235735     10.607978
  C      -9.818114     -1.489673      9.733587
  C      -8.496507     -1.667058      9.013918
  O      -8.584848     -2.871393      8.213998
  C      -7.467240     -3.158338      7.476112
  O      -6.451467     -2.474363      7.463960
  N      -7.673189     -4.309243      6.774084
  C      -6.699216     -4.860445      5.857411
  C      -7.004899     -4.638137      4.348659
  C      -8.337297     -5.332761      3.994343
  C      -8.882552     -4.850390      2.650473
  C      -9.332726     -3.376125      2.762368
  C      -8.607939     -2.657411      3.913815
  C      -7.155706     -3.120388      4.032417
  C      -2.913321      3.241840      6.855167
  C      -3.162829      1.816823      6.359273
  C      -1.901365      0.982048      6.391179
  O      -2.240411     -0.314002      5.876193
  C      -1.301782     -1.284484      6.052464
  O      -0.173980     -1.075388      6.488335
  N      -1.837514     -2.492762      5.731139
  C      -1.030981     -3.665292      5.508058
  C      -1.716600     -4.976833      5.946375
  C      -2.287917     -4.818238      7.369665
  C      -1.207506     -4.532921      8.418124
  C      -0.019996     -5.528713      8.336135
  C      -0.273140     -6.642042      7.316265
  C      -0.580602     -6.064068      5.931756
  H      -2.293130      3.519011      3.847498
  H      -1.057926      3.245979      2.598825
  H      -1.985955      1.874254      3.246142
  H      -2.816942      2.586738      0.946206
  H      -3.153596      4.202056      1.577283
  H      -5.212329      2.882820      1.449160
  H      -4.836197      3.252626      3.160275
  H      -4.526368     -1.011822      3.123902
  H      -4.679210     -1.660968      0.248831
  H      -5.153618     -2.756938      1.556557
  H      -2.963646     -3.556599     -0.799649
  H      -2.942488     -1.814960     -0.720399
  H      -0.745645     -2.785294     -1.480802
  H      -0.526072     -3.485545      0.119369
  H       0.588345     -1.430624      0.401282
  H      -0.477440     -0.559793     -0.700134
  H      -2.077688     -0.109616      0.940895
  H      -0.662460     -0.201004      1.982118
  H      -1.152166     -2.681097      2.336901
  H      -2.378890     -1.610095      3.015040
  H      -9.648196      0.670991     10.010110
  H      -9.022816     -0.285793     11.368500
  H     -10.777073     -0.116463     11.127420
  H     -10.628098     -1.430822      8.991202
  H     -10.011510     -2.380956     10.346426
  H      -7.659059     -1.766557      9.722081
  H      -8.280168     -0.811789      8.356767
  H      -8.563233     -4.776711      6.907837
  H      -6.607735     -5.943530      6.045425
  H      -5.732255     -4.393230      6.083532
  H      -8.245121     -6.425347      4.044701
  H      -9.064274     -5.065319      4.777199
  H      -9.713936     -5.487149      2.315243
  H      -8.091569     -4.943481      1.888114
  H      -9.132532     -2.854849      1.813985
  H     -10.420460     -3.325084      2.922187
  H      -9.136417     -2.829155      4.864939
  H      -8.627018     -1.569455      3.751709
  H      -6.619935     -2.526654      4.783442
  H      -6.653311     -2.926770      3.073078
  H      -3.825398      3.852605      6.783140
  H      -2.135011      3.742223      6.259046
  H      -2.586294      3.246078      7.910696
  H      -3.923384      1.320200      6.982488
  H      -3.557741      1.831813      5.330890
  H      -1.513561      0.875560      7.410436
  H      -1.104676      1.426061      5.772048
  H      -2.705772     -2.502105      5.176147
  H      -0.094485     -3.539870      6.064460
  H      -0.767098     -3.777128      4.437671
  H      -3.026265     -4.006580      7.353189
  H      -2.831947     -5.735602      7.637687
  H      -0.843523     -3.502989      8.286080
  H      -1.667142     -4.565065      9.417662
  H       0.186334     -5.966859      9.324813
  H       0.895876     -4.992762      8.041856
  H      -1.112678     -7.272992      7.654134
  H       0.602798     -7.306433      7.252320
  H      -0.830317     -6.872905      5.230810
  H       0.336228     -5.602554      5.529706
  N      -4.203096     -2.848037      4.159286
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.711386138802
  N      -3.164290     -4.089536      1.824969
  C      -2.815926     -5.212530      0.950336
  C      -2.526300     -6.478684      1.735195
  N      -3.566935     -6.721144      2.734353
  C      -4.890888     -7.024088      2.196596
  C      -5.985255     -6.603617      3.165441
  N      -5.820994     -5.218119      3.627393
  Mo     -3.968811     -4.446130      3.634199
  N      -2.780543     -5.365721      4.984904
  C      -3.276796     -6.742923      5.175063
  C      -3.151194     -7.550924      3.875354
  H      -4.329437     -6.740352      5.508777
  H      -2.716131     -7.254941      5.971844
  H      -3.749573     -8.478025      3.926052
  H      -2.102342     -7.845401      3.727191
  H      -6.936049     -6.730621      2.625094
  H      -6.023514     -7.306215      4.021471
  H      -5.012974     -6.454972      1.264006
  H      -5.006220     -8.099530      1.952279
  H      -1.913048     -4.999448      0.360344
  H      -3.620729     -5.397669      0.212284
  H      -1.585539     -6.339858      2.286066
  H      -2.394428     -7.332594      1.039326
  C      -2.039906      2.930451      2.963963
  C      -3.084075      3.120415      1.868616
  C      -4.491313      2.700768      2.274406
  O      -4.569098      1.308556      2.671798
  C      -4.567494      0.407960      1.640030
  O      -4.571290      0.724019      0.451219
  N      -4.565068     -0.859811      2.121507
  C      -4.425219     -2.004468      1.257810
  C      -3.009749     -2.711263      1.232615
  C      -2.532388     -2.709676     -0.253002
  C      -1.012596     -2.665869     -0.412763
  C      -0.462238     -1.320927      0.107473
  C      -1.297152     -0.797581      1.295077
  C      -1.940934     -1.952999      2.063236
  C      -9.832360     -0.218651     10.587149
  C      -9.828371     -1.477625      9.720900
  C      -8.506808     -1.651653      9.000461
  O      -8.588041     -2.862573      8.208779
  C      -7.463677     -3.154720      7.480396
  O      -6.448736     -2.472555      7.471597
  N      -7.659304     -4.311929      6.786853
  C      -6.686675     -4.860400      5.866808
  C      -6.996744     -4.633929      4.359508
  C      -8.334661     -5.320945      4.006405
  C      -8.875183     -4.838250      2.660058
  C      -9.314953     -3.358617      2.766493
  C      -8.590681     -2.643262      3.921188
  C      -7.139974     -3.113515      4.045917
  C      -2.956733      3.219625      6.889592
  C      -3.187468      1.803207      6.366442
  C      -1.910311      0.984945      6.390499
  O      -2.235743     -0.324665      5.878369
  C      -1.287681     -1.295952      6.058422
  O      -0.161771     -1.090436      6.498899
  N      -1.819379     -2.500692      5.720440
  C      -1.014272     -3.673893      5.500741
  C      -1.705497     -4.983533      5.935910
  C      -2.290049     -4.820582      7.354171
  C      -1.221143     -4.521150      8.412805
  C      -0.014627     -5.491983      8.331305
  C      -0.256207     -6.623436      7.327903
  C      -0.567295     -6.067492      5.935009
  H      -2.281943      3.533233      3.851866
  H      -1.042546      3.230660      2.614189
  H      -1.981607      1.879157      3.278777
  H      -2.798850      2.561323      0.963587
  H      -3.137073      4.183482      1.576347
  H      -5.199411      2.876756      1.455159
  H      -4.823997      3.247611      3.167636
  H      -4.533487     -1.024450      3.127264
  H      -4.688344     -1.663006      0.250087
  H      -5.157912     -2.765943      1.553290
  H      -2.981830     -3.543112     -0.809631
  H      -2.935753     -1.798956     -0.718341
  H      -0.741060     -2.806801     -1.470810
  H      -0.540721     -3.495925      0.137884
  H       0.589604     -1.445383      0.407062
  H      -0.471331     -0.576931     -0.705563
  H      -2.079841     -0.115815      0.931264
  H      -0.668494     -0.205454      1.976787
  H      -1.162892     -2.684786      2.333508
  H      -2.382170     -1.607418      3.006865
  H      -9.671679      0.686053      9.980802
  H      -9.035195     -0.257531     11.346180
  H     -10.792567     -0.104543     11.109966
  H     -10.638379     -1.429171      8.978629
  H     -10.016677     -2.365511     10.340987
  H      -7.668216     -1.739763      9.709953
  H      -8.296332     -0.799462      8.335580
  H      -8.549892     -4.777531      6.916731
  H      -6.594731     -5.943627      6.052686
  H      -5.718426     -4.393731      6.089207
  H      -8.250082     -6.414643      4.060771
  H      -9.060746     -5.045685      4.787496
  H      -9.711978     -5.470231      2.325560
  H      -8.082936     -4.940306      1.899384
  H      -9.104716     -2.839402      1.818440
  H     -10.404581     -3.298935      2.919339
  H      -9.124164     -2.812845      4.870126
  H      -8.603721     -1.554464      3.758777
  H      -6.604800     -2.523402      4.800629
  H      -6.632300     -2.919235      3.089977
  H      -3.880032      3.811848      6.835262
  H      -2.187730      3.746505      6.305634
  H      -2.622148      3.208000      7.935187
  H      -3.947852      1.289383      6.973429
  H      -3.576554      1.830598      5.338560
  H      -1.507183      0.887422      7.410237
  H      -1.128329      1.443532      5.764083
  H      -2.688839     -2.508085      5.171663
  H      -0.083576     -3.551717      6.066714
  H      -0.738950     -3.783785      4.432585
  H      -3.035604     -4.015179      7.327670
  H      -2.830344     -5.740914      7.621535
  H      -0.874518     -3.483535      8.293607
  H      -1.688332     -4.572044      9.408199
  H       0.210775     -5.911361      9.322888
  H       0.887162     -4.940226      8.019441
  H      -1.090735     -7.258114      7.673619
  H       0.626616     -7.279670      7.273200
  H      -0.814835     -6.887482      5.247549
  H       0.347621     -5.609105      5.524334
  N      -4.187641     -2.858734      4.160726
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.711452356240
  N      -3.170872     -4.085319      1.819526
  C      -2.852042     -5.203139      0.929188
  C      -2.546935     -6.474474      1.700169
  N      -3.568711     -6.719817      2.717896
  C      -4.898317     -7.027972      2.200215
  C      -5.982407     -6.605277      3.179194
  N      -5.822072     -5.214840      3.632548
  Mo     -3.968803     -4.448474      3.630451
  N      -2.769336     -5.371988      4.969635
  C      -3.259596     -6.750148      5.152654
  C      -3.132886     -7.548446      3.849654
  H      -4.310969     -6.754481      5.485733
  H      -2.695857     -7.263294      5.946535
  H      -3.717469     -8.482751      3.899560
  H      -2.080554     -7.826076      3.690857
  H      -6.937962     -6.737043      2.648624
  H      -6.007230     -7.305639      4.038838
  H      -5.037465     -6.464883      1.266642
  H      -5.011123     -8.105225      1.963551
  H      -1.966253     -4.992303      0.314361
  H      -3.677833     -5.380472      0.214198
  H      -1.595451     -6.339498      2.232111
  H      -2.430746     -7.324945      0.997463
  C      -2.030004      2.873906      2.989944
  C      -3.071741      3.083901      1.891103
  C      -4.484941      2.689016      2.296165
  O      -4.580124      1.298500      2.692249
  C      -4.580937      0.402989      1.653191
  O      -4.582982      0.725709      0.468023
  N      -4.590895     -0.866414      2.128061
  C      -4.445454     -2.006599      1.259678
  C      -3.026710     -2.705515      1.232118
  C      -2.551376     -2.696047     -0.253120
  C      -1.024243     -2.676163     -0.396550
  C      -0.471526     -1.332171      0.106153
  C      -1.311509     -0.797247      1.286037
  C      -1.958829     -1.945431      2.058195
  C      -9.870758     -0.233852     10.562046
  C      -9.853038     -1.498985      9.706211
  C      -8.526914     -1.659262      8.987365
  O      -8.595606     -2.873312      8.204312
  C      -7.468473     -3.154443      7.480835
  O      -6.464507     -2.454141      7.463618
  N      -7.651598     -4.319624      6.800789
  C      -6.679645     -4.860109      5.875225
  C      -6.994888     -4.633009      4.368690
  C      -8.333043     -5.319573      4.016870
  C      -8.865428     -4.846018      2.663831
  C      -9.302177     -3.365308      2.756523
  C      -8.590154     -2.647830      3.916770
  C      -7.140659     -3.113864      4.056157
  C      -2.885574      3.247612      6.887095
  C      -3.136799      1.831916      6.372310
  C      -1.877508      0.987999      6.403606
  O      -2.216328     -0.319359      5.892058
  C      -1.276634     -1.298727      6.057389
  O      -0.148485     -1.105162      6.510645
  N      -1.807663     -2.496208      5.708287
  C      -1.006349     -3.671957      5.499881
  C      -1.702781     -4.983358      5.929989
  C      -2.307724     -4.824235      7.344925
  C      -1.255123     -4.497426      8.412184
  C      -0.016210     -5.430561      8.328890
  C      -0.235855     -6.584677      7.346565
  C      -0.557028     -6.058509      5.944950
  H      -2.257537      3.483729      3.877175
  H      -1.026337      3.153062      2.638947
  H      -1.993282      1.823741      3.308707
  H      -2.798263      2.519504      0.988554
  H      -3.106641      4.145671      1.596153
  H      -5.192353      2.877025      1.473537
  H      -4.810152      3.240736      3.190476
  H      -4.555740     -1.036806      3.140651
  H      -4.709436     -1.662128      0.253246
  H      -5.173527     -2.774306      1.551337
  H      -3.023700     -3.514452     -0.823406
  H      -2.932399     -1.761959     -0.714997
  H      -0.738816     -2.838047     -1.445758
  H      -0.567689     -3.499126      0.179486
  H       0.582194     -1.455085      0.408302
  H      -0.479628     -0.599835     -0.715307
  H      -2.093632     -0.116696      0.915517
  H      -0.685485     -0.202314      1.965415
  H      -1.184015     -2.680808      2.328146
  H      -2.390716     -1.594845      2.996733
  H      -9.717938      0.668646      9.947439
  H      -9.073402     -0.258615     11.323498
  H     -10.833672     -0.125399     11.081927
  H     -10.668373     -1.467467      8.963337
  H     -10.028309     -2.387923     10.335158
  H      -7.687610     -1.735681      9.696413
  H      -8.324155     -0.808120      8.318806
  H      -8.540330     -4.791304      6.931272
  H      -6.583844     -5.943793      6.058895
  H      -5.711519     -4.390313      6.094246
  H      -8.251755     -6.412508      4.081136
  H      -9.061426     -5.035738      4.792486
  H      -9.701943     -5.477984      2.330169
  H      -8.069799     -4.955925      1.908341
  H      -9.078626     -2.850512      1.808348
  H     -10.393524     -3.301960      2.895427
  H      -9.131514     -2.817440      4.860948
  H      -8.603956     -1.560073      3.752208
  H      -6.616212     -2.525568      4.816554
  H      -6.625599     -2.915031      3.107116
  H      -3.793161      3.862912      6.818156
  H      -2.097666      3.749776      6.300403
  H      -2.569636      3.238175      7.945039
  H      -3.911108      1.336766      6.984462
  H      -3.514540      1.861799      5.336484
  H      -1.484488      0.886399      7.429864
  H      -1.085269      1.430584      5.773726
  H      -2.679876     -2.499195      5.164277
  H      -0.082536     -3.551627      6.079680
  H      -0.714043     -3.781196      4.434598
  H      -3.073551     -4.033122      7.312458
  H      -2.831683     -5.760188      7.609232
  H      -0.938396     -3.447062      8.305049
  H      -1.731269     -4.571954      9.403913
  H       0.235372     -5.827781      9.324254
  H       0.864879     -4.854493      7.994208
  H      -1.059332     -7.228248      7.704028
  H       0.659571     -7.225514      7.301325
  H      -0.797653     -6.892834      5.275357
  H       0.351909     -5.600649      5.522209
  N      -4.181336     -2.863358      4.163885
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.711907820999
  N      -3.169414     -4.085475      1.814892
  C      -2.881921     -5.202530      0.913253
  C      -2.565418     -6.477977      1.672945
  N      -3.567581     -6.722808      2.709979
  C      -4.904034     -7.040368      2.215012
  C      -5.977124     -6.613205      3.203519
  N      -5.817122     -5.217059      3.637690
  Mo     -3.962983     -4.451273      3.628372
  N      -2.755218     -5.372518      4.959538
  C      -3.243233     -6.752453      5.141750
  C      -3.111670     -7.547383      3.837883
  H      -4.295583     -6.760300      5.473396
  H      -2.680806     -7.265623      5.936349
  H      -3.680855     -8.492102      3.889427
  H      -2.055980     -7.806873      3.672937
  H      -6.938033     -6.755248      2.686002
  H      -5.989520     -7.303619      4.071054
  H      -5.058739     -6.487019      1.277873
  H      -5.016600     -8.120207      1.990640
  H      -2.012059     -4.996094      0.275141
  H      -3.727972     -5.373796      0.220397
  H      -1.602515     -6.348146      2.185338
  H      -2.467761     -7.326703      0.965462
  C      -2.008310      2.848489      2.991090
  C      -3.050131      3.067201      1.895604
  C      -4.464598      2.678959      2.303322
  O      -4.567458      1.288642      2.698789
  C      -4.585953      0.396737      1.659871
  O      -4.594486      0.723130      0.475470
  N      -4.604256     -0.874370      2.131244
  C      -4.455531     -2.011730      1.258659
  C      -3.032863     -2.704719      1.227726
  C      -2.559196     -2.696532     -0.257912
  C      -1.035035     -2.683829     -0.405146
  C      -0.476691     -1.337586      0.094141
  C      -1.313738     -0.795733      1.274251
  C      -1.964462     -1.939457      2.052452
  C      -9.884641     -0.200496     10.534686
  C      -9.860805     -1.471188      9.685461
  C      -8.532376     -1.635249      8.973645
  O      -8.594914     -2.855112      8.196911
  C      -7.465005     -3.138555      7.477119
  O      -6.463946     -2.434593      7.455783
  N      -7.640703     -4.312638      6.806753
  C      -6.668783     -4.854369      5.882006
  C      -6.986505     -4.629254      4.375658
  C      -8.328942     -5.310361      4.028408
  C      -8.856807     -4.843162      2.671516
  C      -9.283410     -3.357421      2.752529
  C      -8.573653     -2.637595      3.912658
  C      -7.125819     -3.109013      4.059805
  C      -2.942204      3.220319      6.938827
  C      -3.179393      1.802451      6.419794
  C      -1.903020      0.982185      6.428808
  O      -2.228995     -0.322544      5.904628
  C      -1.274186     -1.299267      6.072427
  O      -0.148612     -1.105065      6.521963
  N      -1.799366     -2.494548      5.702380
  C      -0.994672     -3.669752      5.497299
  C      -1.691769     -4.983010      5.921148
  C      -2.297559     -4.825569      7.334514
  C      -1.250071     -4.498412      8.405450
  C       0.001150     -5.412063      8.312118
  C      -0.215885     -6.575506      7.340836
  C      -0.546612     -6.059888      5.936466
  H      -2.226169      3.460353      3.880923
  H      -1.004357      3.121406      2.634501
  H      -1.981098      1.794918      3.309039
  H      -2.783712      2.503908      0.990585
  H      -3.076334      4.130938      1.602274
  H      -5.171613      2.871515      1.482439
  H      -4.785568      3.230439      3.198578
  H      -4.557292     -1.047801      3.140697
  H      -4.722632     -1.665170      0.253224
  H      -5.179062     -2.783802      1.551010
  H      -3.030965     -3.511760     -0.825476
  H      -2.940955     -1.768080     -0.713291
  H      -0.749580     -2.851625     -1.454949
  H      -0.585508     -3.506718      0.173922
  H       0.576330     -1.461243      0.395494
  H      -0.484138     -0.608201     -0.730824
  H      -2.093064     -0.113928      0.902543
  H      -0.683659     -0.200422      1.951694
  H      -1.190147     -2.672238      2.329228
  H      -2.399483     -1.582366      2.990320
  H      -9.728371      0.696540      9.916460
  H      -9.094217     -0.220037     11.300497
  H     -10.848626     -0.089241     11.049482
  H     -10.669669     -1.445807      8.937414
  H     -10.039371     -2.354799     10.319305
  H      -7.697671     -1.705565      9.688049
  H      -8.327395     -0.788974      8.300310
  H      -8.528269     -4.786319      6.937804
  H      -6.571939     -5.937361      6.067799
  H      -5.700472     -4.384494      6.098263
  H      -8.254816     -6.404023      4.101188
  H      -9.056452     -5.015797      4.801516
  H      -9.697888     -5.471931      2.342159
  H      -8.060482     -4.965112      1.917501
  H      -9.049203     -2.849644      1.802713
  H     -10.375938     -3.284736      2.883864
  H      -9.120295     -2.801127      4.855420
  H      -8.582280     -1.550007      3.743239
  H      -6.603001     -2.520535      4.821809
  H      -6.604919     -2.913105      3.112653
  H      -3.864124      3.812807      6.893049
  H      -2.179523      3.747606      6.345547
  H      -2.597586      3.210088      7.982364
  H      -3.934527      1.289414      7.035756
  H      -3.576793      1.830313      5.393445
  H      -1.494619      0.874693      7.445753
  H      -1.124805      1.446137      5.800759
  H      -2.672492     -2.495859      5.160574
  H      -0.077876     -3.548875      6.087193
  H      -0.687737     -3.777048      4.436024
  H      -3.064045     -4.036310      7.300212
  H      -2.818829     -5.761894      7.597700
  H      -0.950423     -3.443680      8.312902
  H      -1.723955     -4.594895      9.394519
  H       0.273992     -5.795569      9.307559
  H       0.867019     -4.826048      7.959313
  H      -1.033513     -7.220493      7.707162
  H       0.682553     -7.211592      7.295642
  H      -0.791440     -6.900505      5.274473
  H       0.360005     -5.605840      5.504472
  N      -4.172227     -2.867762      4.166309
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.711829097583
  N      -3.168207     -4.097408      1.798768
  C      -2.906703     -5.213162      0.889952
  C      -2.586968     -6.493821      1.636246
  N      -3.568355     -6.734885      2.693819
  C      -4.912221     -7.060547      2.223895
  C      -5.971779     -6.626466      3.223202
  N      -5.809212     -5.225633      3.639124
  Mo     -3.954144     -4.462010      3.616219
  N      -2.734214     -5.377835      4.937075
  C      -3.220457     -6.759178      5.122918
  C      -3.091479     -7.553972      3.818080
  H      -4.272636     -6.768778      5.459100
  H      -2.655694     -7.271810      5.915948
  H      -3.648788     -8.506739      3.875505
  H      -2.034271     -7.799119      3.643392
  H      -6.939675     -6.777257      2.720853
  H      -5.970459     -7.306621      4.098208
  H      -5.083388     -6.517751      1.283693
  H      -5.025968     -8.143201      2.012268
  H      -2.048982     -5.010860      0.242930
  H      -3.760896     -5.376651      0.211826
  H      -1.612756     -6.375256      2.128105
  H      -2.513583     -7.339928      0.923121
  C      -2.038688      2.891563      3.029562
  C      -3.091466      3.084399      1.944952
  C      -4.498731      2.667382      2.357394
  O      -4.581277      1.266072      2.723856
  C      -4.598228      0.382048      1.671841
  O      -4.607533      0.718886      0.490773
  N      -4.619800     -0.894711      2.130189
  C      -4.464262     -2.025365      1.250766
  C      -3.037743     -2.711168      1.219556
  C      -2.564623     -2.689593     -0.263183
  C      -1.048326     -2.688902     -0.412818
  C      -0.477733     -1.345400      0.099928
  C      -1.314109     -0.802530      1.278540
  C      -1.974195     -1.944859      2.053103
  C      -9.902161     -0.146562     10.483004
  C      -9.871046     -1.424278      9.644478
  C      -8.541460     -1.590491      8.936196
  O      -8.596030     -2.822352      8.173571
  C      -7.457811     -3.120252      7.465600
  O      -6.450271     -2.432137      7.451605
  N      -7.625049     -4.300913      6.806541
  C      -6.652521     -4.848664      5.886247
  C      -6.974396     -4.634547      4.379153
  C      -8.313925     -5.322695      4.041469
  C      -8.850746     -4.866744      2.685306
  C      -9.280451     -3.383754      2.759884
  C      -8.569242     -2.653189      3.912050
  C      -7.120000     -3.117751      4.053740
  C      -2.908141      3.208033      6.967767
  C      -3.147657      1.797314      6.442064
  C      -1.873438      0.971354      6.452188
  O      -2.206968     -0.332414      5.929946
  C      -1.257504     -1.303909      6.075764
  O      -0.135542     -1.105731      6.532649
  N      -1.777662     -2.496730      5.680724
  C      -0.975110     -3.674101      5.483303
  C      -1.677395     -4.983877      5.903947
  C      -2.294368     -4.816329      7.307994
  C      -1.261064     -4.500750      8.402094
  C      -0.010343     -5.402154      8.319287
  C      -0.214414     -6.570201      7.347549
  C      -0.533687     -6.061021      5.935834
  H      -2.256716      3.517255      3.904803
  H      -1.039934      3.159236      2.663881
  H      -1.997537      1.847277      3.362432
  H      -2.811293      2.524973      1.036022
  H      -3.144212      4.147936      1.656945
  H      -5.214498      2.863449      1.551105
  H      -4.817516      3.199500      3.265628
  H      -4.564904     -1.074796      3.131616
  H      -4.730507     -1.674005      0.247145
  H      -5.185430     -2.802145      1.538473
  H      -3.038885     -3.493597     -0.837590
  H      -2.942292     -1.758218     -0.700086
  H      -0.766970     -2.850446     -1.463751
  H      -0.611007     -3.524872      0.158463
  H       0.571900     -1.478700      0.407480
  H      -0.474803     -0.607566     -0.723196
  H      -2.086572     -0.114388      0.905709
  H      -0.682681     -0.211893      1.959141
  H      -1.202594     -2.676290      2.340567
  H      -2.421541     -1.584493      2.988708
  H      -9.749719      0.744484      9.856842
  H      -9.113638     -0.155056     11.248951
  H     -10.865915     -0.035872     10.997568
  H     -10.675051     -1.408641      8.894449
  H     -10.049530     -2.300538     10.285607
  H      -7.706362     -1.644984      9.655192
  H      -8.341341     -0.751056      8.249144
  H      -8.513112     -4.769889      6.934331
  H      -6.553990     -5.929538      6.080106
  H      -5.684257     -4.377127      6.098189
  H      -8.234934     -6.414227      4.118584
  H      -9.037178     -5.028026      4.816867
  H      -9.690401     -5.499747      2.364339
  H      -8.060035     -4.991386      1.927725
  H      -9.051499     -2.884065      1.806934
  H     -10.369837     -3.313142      2.894703
  H      -9.109828     -2.811915      4.858307
  H      -8.582834     -1.567553      3.736551
  H      -6.595220     -2.520931      4.810271
  H      -6.605110     -2.928114      3.101294
  H      -3.828930      3.806295      6.915318
  H      -2.135144      3.728305      6.381868
  H      -2.574182      3.194421      8.013751
  H      -3.909666      1.288389      7.052416
  H      -3.539387      1.830317      5.415196
  H      -1.462592      0.865393      7.470101
  H      -1.095028      1.431302      5.820629
  H      -2.651774     -2.494001      5.141507
  H      -0.067022     -3.555255      6.085560
  H      -0.653834     -3.781459      4.427691
  H      -3.046668     -4.020486      7.256630
  H      -2.832032     -5.740151      7.565033
  H      -0.964773     -3.445015      8.332345
  H      -1.744504     -4.618124      9.382443
  H       0.257727     -5.775561      9.315744
  H       0.850532     -4.810680      7.972464
  H      -1.033311     -7.217466      7.708532
  H       0.686447     -7.202076      7.312179
  H      -0.774775     -6.907192      5.277806
  H       0.376792     -5.609068      5.507659
  N      -4.157723     -2.879394      4.155133
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.712228502354
  N      -3.179196     -4.093701      1.793395
  C      -2.931259     -5.207514      0.876947
  C      -2.601141     -6.488928      1.621116
  N      -3.572767     -6.731315      2.688960
  C      -4.920172     -7.061517      2.230798
  C      -5.973856     -6.627587      3.238036
  N      -5.811242     -5.225727      3.648015
  Mo     -3.956154     -4.459975      3.615118
  N      -2.725339     -5.373891      4.928978
  C      -3.209298     -6.755495      5.115763
  C      -3.083910     -7.548633      3.810322
  H      -4.259935     -6.766701      5.455422
  H      -2.641551     -7.268107      5.906646
  H      -3.635729     -8.504774      3.870972
  H      -2.025840     -7.786696      3.629769
  H      -6.945419     -6.782550      2.743965
  H      -5.963283     -7.304412      4.116039
  H      -5.100700     -6.522156      1.289333
  H      -5.032730     -8.144768      2.023240
  H      -2.078754     -5.004601      0.214392
  H      -3.800119     -5.369427      0.208606
  H      -1.620904     -6.369621      2.103287
  H      -2.535008     -7.335233      0.907476
  C      -1.994185      2.836193      3.028666
  C      -3.039125      3.054872      1.938213
  C      -4.452909      2.658784      2.345810
  O      -4.560968      1.261146      2.715502
  C      -4.596680      0.384500      1.667436
  O      -4.597264      0.724969      0.484395
  N      -4.631761     -0.891456      2.125656
  C      -4.477171     -2.022819      1.246292
  C      -3.050033     -2.707335      1.216037
  C      -2.572176     -2.685087     -0.267033
  C      -1.047884     -2.699682     -0.403561
  C      -0.477514     -1.359016      0.097898
  C      -1.312680     -0.805850      1.272422
  C      -1.985045     -1.941288      2.050187
  C      -9.933648     -0.160714     10.473383
  C      -9.888024     -1.443315      9.641569
  C      -8.554724     -1.599739      8.937275
  O      -8.598599     -2.832708      8.179624
  C      -7.461985     -3.115594      7.469317
  O      -6.466065     -2.405972      7.442998
  N      -7.621310     -4.303454      6.819804
  C      -6.648289     -4.845567      5.896732
  C      -6.973532     -4.630533      4.390439
  C      -8.318132     -5.313337      4.056601
  C      -8.855165     -4.858378      2.699618
  C      -9.273639     -3.369729      2.767223
  C      -8.560795     -2.640366      3.919664
  C      -7.112843     -3.111887      4.064981
  C      -2.941241      3.205108      6.984499
  C      -3.174044      1.789536      6.461631
  C      -1.892826      0.974140      6.462023
  O      -2.220150     -0.331122      5.937022
  C      -1.266139     -1.300366      6.081732
  O      -0.146468     -1.103288      6.546267
  N      -1.778916     -2.490379      5.676876
  C      -0.972522     -3.664756      5.479837
  C      -1.670359     -4.977649      5.896161
  C      -2.290219     -4.816541      7.300341
  C      -1.260844     -4.490704      8.394095
  C       0.007877     -5.371846      8.300777
  C      -0.188098     -6.546611      7.337375
  C      -0.520484     -6.048202      5.925625
  H      -2.208838      3.452374      3.917192
  H      -0.988969      3.104268      2.668785
  H      -1.968178      1.783249      3.347011
  H      -2.768529      2.496598      1.027954
  H      -3.070790      4.120727      1.653158
  H      -5.162516      2.868796      1.536202
  H      -4.766351      3.193204      3.252497
  H      -4.577444     -1.074672      3.127863
  H      -4.743533     -1.673106      0.242340
  H      -5.198059     -2.798907      1.535339
  H      -3.059290     -3.480181     -0.850158
  H      -2.933845     -1.741026     -0.705263
  H      -0.754118     -2.876258     -1.449834
  H      -0.620018     -3.527290      0.183850
  H       0.569980     -1.492118      0.401200
  H      -0.476652     -0.631377     -0.725712
  H      -2.079464     -0.111205      0.893799
  H      -0.677172     -0.218633      1.952393
  H      -1.217563     -2.675859      2.344027
  H      -2.433274     -1.575269      2.982833
  H      -9.788443      0.729197      9.843875
  H      -9.146847     -0.158580     11.241781
  H     -10.900038     -0.055103     10.983329
  H     -10.693716     -1.439635      8.890055
  H     -10.056931     -2.320150     10.286784
  H      -7.720987     -1.646802      9.655826
  H      -8.359795     -0.761411      8.250169
  H      -8.506028     -4.781237      6.952320
  H      -6.547409     -5.926868      6.088389
  H      -5.681004     -4.371381      6.107405
  H      -8.244869     -6.405852      4.136953
  H      -9.039350     -5.012681      4.832023
  H      -9.701539     -5.486959      2.383639
  H      -8.066484     -4.993575      1.940573
  H      -9.035881     -2.874386      1.813391
  H     -10.364491     -3.289382      2.896733
  H      -9.104447     -2.795347      4.865125
  H      -8.568759     -1.554057      3.742220
  H      -6.586679     -2.516637      4.822628
  H      -6.594522     -2.923951      3.114041
  H      -3.867907      3.793898      6.941918
  H      -2.180802      3.734533      6.391405
  H      -2.593339      3.194978      8.025721
  H      -3.925705      1.273160      7.077106
  H      -3.576416      1.818490      5.438507
  H      -1.473723      0.868526      7.476614
  H      -1.122136      1.442800      5.828622
  H      -2.654546     -2.487163      5.139265
  H      -0.067039     -3.544128      6.085628
  H      -0.646019     -3.768605      4.426259
  H      -3.052037     -4.027643      7.250728
  H      -2.817986     -5.747520      7.555757
  H      -0.982876     -3.427074      8.332757
  H      -1.743729     -4.624514      9.375037
  H       0.294523     -5.738608      9.296885
  H       0.856440     -4.767123      7.940715
  H      -0.998566     -7.199631      7.706608
  H       0.719101     -7.169881      7.300305
  H      -0.760437     -6.899444      5.275009
  H       0.383971     -5.594174      5.487561
  N      -4.160625     -2.876544      4.154962
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.712129006732
  N      -3.175788     -4.089483      1.801940
  C      -2.929670     -5.200231      0.881648
  C      -2.600925     -6.485146      1.621243
  N      -3.571284     -6.728795      2.687623
  C      -4.915093     -7.057508      2.228137
  C      -5.968731     -6.623541      3.231045
  N      -5.807751     -5.221358      3.648666
  Mo     -3.954435     -4.458572      3.620458
  N      -2.723549     -5.377119      4.929352
  C      -3.208011     -6.759611      5.110745
  C      -3.082752     -7.548400      3.804494
  H      -4.258161     -6.771095      5.449722
  H      -2.640819     -7.276285      5.899124
  H      -3.633842     -8.502346      3.862350
  H      -2.025171     -7.785844      3.623023
  H      -6.936061     -6.773228      2.732520
  H      -5.961420     -7.306835      4.103896
  H      -5.094524     -6.518206      1.288548
  H      -5.025702     -8.140729      2.020869
  H      -2.075954     -4.995434      0.220698
  H      -3.798697     -5.358284      0.212448
  H      -1.620954     -6.369627      2.103027
  H      -2.537432     -7.330141      0.905542
  C      -2.001545      2.798383      3.037647
  C      -3.046583      3.035688      1.947874
  C      -4.462582      2.658220      2.358166
  O      -4.574283      1.264374      2.736945
  C      -4.604692      0.383233      1.684276
  O      -4.614658      0.722722      0.504474
  N      -4.640910     -0.893493      2.140799
  C      -4.483895     -2.023048      1.258099
  C      -3.055173     -2.704736      1.221736
  C      -2.586972     -2.685751     -0.263869
  C      -1.064901     -2.700861     -0.412154
  C      -0.487768     -1.359163      0.085399
  C      -1.329758     -0.802441      1.258691
  C      -1.986715     -1.934840      2.042396
  C      -9.927034     -0.148236     10.462612
  C      -9.887164     -1.431120      9.632974
  C      -8.553352     -1.592979      8.930717
  O      -8.598852     -2.826727      8.176543
  C      -7.465824     -3.103606      7.462359
  O      -6.478856     -2.377968      7.423049
  N      -7.620770     -4.300997      6.822160
  C      -6.646378     -4.841824      5.898760
  C      -6.971203     -4.628621      4.391296
  C      -8.316200     -5.310463      4.057591
  C      -8.842510     -4.867623      2.692056
  C      -9.254301     -3.375961      2.738936
  C      -8.558569     -2.644083      3.898565
  C      -7.112314     -3.111212      4.064526
  C      -2.923495      3.218570      6.985020
  C      -3.167887      1.794345      6.481541
  C      -1.893873      0.971562      6.475278
  O      -2.224174     -0.321613      5.938032
  C      -1.266992     -1.300203      6.090480
  O      -0.144947     -1.114426      6.552639
  N      -1.781442     -2.486169      5.684520
  C      -0.974528     -3.661350      5.493692
  C      -1.671961     -4.981319      5.902934
  C      -2.295489     -4.835337      7.310573
  C      -1.268429     -4.497167      8.396902
  C       0.018445     -5.360274      8.292284
  C      -0.171377     -6.539654      7.337368
  C      -0.518451     -6.049654      5.927720
  H      -2.200939      3.415552      3.926904
  H      -0.994736      3.050326      2.675091
  H      -1.991892      1.746520      3.356907
  H      -2.789144      2.476554      1.038747
  H      -3.064604      4.100937      1.662548
  H      -5.173172      2.867478      1.542990
  H      -4.773537      3.202653      3.262111
  H      -4.578500     -1.075216      3.148699
  H      -4.753065     -1.670800      0.253881
  H      -5.203286     -2.802202      1.546809
  H      -3.076849     -3.479174     -0.844274
  H      -2.951779     -1.742975     -0.696484
  H      -0.777019     -2.879075     -1.460433
  H      -0.636343     -3.530197      0.172998
  H       0.565019     -1.493293      0.399550
  H      -0.477366     -0.633014     -0.748992
  H      -2.104307     -0.123566      0.881794
  H      -0.701381     -0.203068      1.932998
  H      -1.218138     -2.668687      2.323578
  H      -2.416344     -1.566651      2.974840
  H      -9.777367      0.740115      9.829380
  H      -9.140699     -0.146697     11.232451
  H     -10.893499     -0.039588     10.973708
  H     -10.691436     -1.426180      8.879285
  H     -10.061427     -2.306497     10.281272
  H      -7.724091     -1.641921      9.651366
  H      -8.351324     -0.758407      8.243114
  H      -8.503000     -4.785224      6.959221
  H      -6.543750     -5.923175      6.090866
  H      -5.679508     -4.366009      6.111320
  H      -8.247081     -6.402989      4.151103
  H      -9.042507     -4.998722      4.825446
  H      -9.690515     -5.495211      2.379986
  H      -8.050192     -5.015775      1.938276
  H      -8.995084     -2.887426      1.784824
  H     -10.348410     -3.288011      2.847724
  H      -9.114465     -2.798869      4.837621
  H      -8.566637     -1.558728      3.717620
  H      -6.600221     -2.517618      4.828140
  H      -6.582651     -2.918627      3.122261
  H      -3.846336      3.811718      6.949406
  H      -2.172187      3.740565      6.371376
  H      -2.561840      3.219109      8.026435
  H      -3.913209      1.285409      7.114435
  H      -3.580600      1.814522      5.458904
  H      -1.483426      0.852125      7.486733
  H      -1.115391      1.436935      5.847979
  H      -2.656982     -2.480351      5.145418
  H      -0.071567     -3.538691      6.105781
  H      -0.638986     -3.763334      4.440357
  H      -3.074195     -4.056768      7.270651
  H      -2.804310     -5.782016      7.563060
  H      -1.009896     -3.429709      8.336129
  H      -1.747027     -4.640533      9.377795
  H       0.322882     -5.722517      9.288291
  H       0.855688     -4.744925      7.919507
  H      -0.972656     -7.196767      7.715559
  H       0.741027     -7.155560      7.296620
  H      -0.759685     -6.904303      5.282916
  H       0.380524     -5.596062      5.480189
  N      -4.159071     -2.878266      4.166606
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.712488662774
  N      -3.179756     -4.086441      1.795666
  C      -2.935799     -5.195557      0.872976
  C      -2.606068     -6.482361      1.609002
  N      -3.570831     -6.726192      2.681427
  C      -4.917805     -7.057418      2.228920
  C      -5.967788     -6.623424      3.237987
  N      -5.807179     -5.220251      3.650789
  Mo     -3.952380     -4.456684      3.617339
  N      -2.714130     -5.373120      4.921946
  C      -3.195173     -6.756447      5.104693
  C      -3.074789     -7.544737      3.797066
  H      -4.243744     -6.770362      5.449231
  H      -2.623126     -7.272414      5.890125
  H      -3.623899     -8.500523      3.858153
  H      -2.017071     -7.779185      3.610914
  H      -6.939031     -6.777170      2.745970
  H      -5.953118     -7.303308      4.113786
  H      -5.103315     -6.519599      1.288633
  H      -5.027950     -8.141101      2.023254
  H      -2.082501     -4.989630      0.212962
  H      -3.804508     -5.351511      0.203892
  H      -1.622786     -6.370072      2.085260
  H      -2.548894     -7.326422      0.891706
  C      -1.978970      2.765829      3.036151
  C      -3.025148      3.023720      1.953209
  C      -4.442409      2.653027      2.365620
  O      -4.563526      1.258915      2.740236
  C      -4.606243      0.382596      1.687464
  O      -4.615100      0.725861      0.508075
  N      -4.649616     -0.894776      2.141953
  C      -4.493247     -2.022824      1.257458
  C      -3.063084     -2.700384      1.217512
  C      -2.594775     -2.678856     -0.268034
  C      -1.071171     -2.700005     -0.414132
  C      -0.492474     -1.359723      0.079796
  C      -1.323330     -0.798944      1.254844
  C      -1.993311     -1.929687      2.041170
  C      -9.961508     -0.149031     10.449782
  C      -9.908038     -1.432989      9.621111
  C      -8.567847     -1.590349      8.929883
  O      -8.602413     -2.828017      8.178775
  C      -7.459633     -3.114027      7.476981
  O      -6.465401     -2.403284      7.453451
  N      -7.614387     -4.298885      6.827155
  C      -6.640575     -4.838520      5.902775
  C      -6.969064     -4.628567      4.396120
  C      -8.311331     -5.316256      4.067720
  C      -8.847450     -4.876898      2.705653
  C      -9.262725     -3.387715      2.754167
  C      -8.564591     -2.651783      3.909887
  C      -7.116511     -3.112961      4.068271
  C      -2.915462      3.224187      6.989282
  C      -3.162852      1.804944      6.483314
  C      -1.889508      0.980130      6.475514
  O      -2.223437     -0.318704      5.947804
  C      -1.266569     -1.292830      6.089402
  O      -0.144930     -1.102364      6.552830
  N      -1.777487     -2.479177      5.676675
  C      -0.969403     -3.653995      5.486277
  C      -1.664843     -4.973887      5.895694
  C      -2.290846     -4.825137      7.300265
  C      -1.267904     -4.497571      8.396150
  C       0.012026     -5.364108      8.300037
  C      -0.172471     -6.538269      7.335143
  C      -0.511165     -6.041476      5.924414
  H      -2.168470      3.374184      3.934298
  H      -0.972881      3.015691      2.670597
  H      -1.977330      1.708544      3.343368
  H      -2.776577      2.472617      1.036508
  H      -3.033286      4.092749      1.678231
  H      -5.152806      2.870513      1.553680
  H      -4.747493      3.194917      3.272046
  H      -4.582686     -1.079193      3.146622
  H      -4.765702     -1.670627      0.255425
  H      -5.209672     -2.803636      1.546781
  H      -3.088349     -3.468222     -0.850351
  H      -2.955469     -1.732954     -0.698104
  H      -0.782359     -2.882333     -1.461098
  H      -0.645965     -3.528299      0.174200
  H       0.557247     -1.495329      0.382875
  H      -0.490099     -0.635579     -0.749355
  H      -2.090914     -0.105100      0.876214
  H      -0.683122     -0.209342      1.929442
  H      -1.225415     -2.663671      2.333443
  H      -2.432142     -1.558378      2.973661
  H      -9.811587      0.739542      9.820177
  H      -9.181328     -0.144919     11.224905
  H     -10.932332     -0.042809     10.951311
  H     -10.707701     -1.430790      8.862281
  H     -10.082360     -2.309103     10.266222
  H      -7.740426     -1.632675      9.656653
  H      -8.367656     -0.755083      8.240584
  H      -8.499745     -4.774255      6.955089
  H      -6.535455     -5.919434      6.096413
  H      -5.674679     -4.360639      6.113401
  H      -8.236591     -6.407491      4.159400
  H      -9.034197     -5.008960      4.839339
  H      -9.694785     -5.507174      2.399434
  H      -8.060972     -5.023786      1.946952
  H      -9.009088     -2.901102      1.799434
  H     -10.354641     -3.302774      2.867065
  H      -9.114409     -2.807353      4.851483
  H      -8.577811     -1.567207      3.728869
  H      -6.602274     -2.515891      4.829371
  H      -6.592857     -2.921075      3.122520
  H      -3.837672      3.818529      6.957655
  H      -2.163867      3.744258      6.375423
  H      -2.552236      3.221362      8.027820
  H      -3.909524      1.298230      7.115266
  H      -3.575075      1.828007      5.462192
  H      -1.471406      0.867800      7.487448
  H      -1.115949      1.442519      5.840001
  H      -2.653579     -2.474442      5.139689
  H      -0.068397     -3.530291      6.098738
  H      -0.632160     -3.755873      4.434459
  H      -3.061050     -4.041324      7.255417
  H      -2.809052     -5.766018      7.548485
  H      -1.003620     -3.432650      8.342096
  H      -1.750774     -4.643631      9.372953
  H       0.303119     -5.730782      9.296129
  H       0.854007     -4.749985      7.941748
  H      -0.976271     -7.198031      7.705157
  H       0.740019     -7.153661      7.296241
  H      -0.749392     -6.894727      5.275089
  H       0.390229     -5.585350      5.483529
  N      -4.156177     -2.877312      4.165640
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.714294836880
  N      -3.212689     -4.140920      1.730088
  C      -2.996683     -5.268772      0.822086
  C      -2.658422     -6.542123      1.577330
  N      -3.596130     -6.757632      2.680077
  C      -4.957321     -7.090922      2.269978
  C      -5.982454     -6.626653      3.293151
  N      -5.804424     -5.215577      3.671785
  Mo     -3.944881     -4.469586      3.574871
  N      -2.688400     -5.352466      4.877708
  C      -3.156013     -6.737111      5.094761
  C      -3.069073     -7.551713      3.799850
  H      -4.195856     -6.748627      5.464396
  H      -2.564372     -7.236414      5.876374
  H      -3.614916     -8.506675      3.896082
  H      -2.016558     -7.789585      3.590747
  H      -6.965470     -6.785151      2.826791
  H      -5.953248     -7.286580      4.183322
  H      -5.161474     -6.573521      1.321784
  H      -5.079456     -8.178199      2.091489
  H      -2.153342     -5.082038      0.142517
  H      -3.879474     -5.430696      0.171625
  H      -1.662913     -6.425914      2.026826
  H      -2.623273     -7.401275      0.876890
  C      -1.764061      2.558290      3.195771
  C      -2.783427      2.914745      2.115413
  C      -4.223485      2.592557      2.492632
  O      -4.416461      1.189797      2.800765
  C      -4.502527      0.355847      1.714521
  O      -4.500111      0.739711      0.547598
  N      -4.594957     -0.932926      2.127602
  C      -4.486930     -2.043157      1.214106
  C      -3.076458     -2.759766      1.143290
  C      -2.636006     -2.741378     -0.350405
  C      -1.117546     -2.797132     -0.527374
  C      -0.495126     -1.475910     -0.032769
  C      -1.292255     -0.901558      1.159252
  C      -1.975163     -2.018316      1.950473
  C     -10.113576     -0.170447     10.442562
  C     -10.027094     -1.451213      9.612976
  C      -8.676795     -1.580509      8.936011
  O      -8.676047     -2.816009      8.181425
  C      -7.518056     -3.067670      7.492038
  O      -6.544327     -2.328782      7.487866
  N      -7.628605     -4.259974      6.841903
  C      -6.629230     -4.780062      5.931604
  C      -6.955960     -4.599233      4.419367
  C      -8.302526     -5.289848      4.112892
  C      -8.849018     -4.874148      2.746982
  C      -9.259462     -3.382660      2.769792
  C      -8.550909     -2.626398      3.905923
  C      -7.102484     -3.089031      4.062850
  C      -3.059231      3.270928      7.133781
  C      -3.307993      1.846430      6.643758
  C      -2.019213      1.051370      6.549938
  O      -2.358259     -0.251287      6.035210
  C      -1.376191     -1.205121      6.103728
  O      -0.234642     -0.997248      6.506578
  N      -1.879833     -2.390263      5.677497
  C      -1.043708     -3.537758      5.416717
  C      -1.645809     -4.903145      5.833256
  C      -2.243422     -4.800977      7.253277
  C      -1.212700     -4.427362      8.327699
  C       0.110113     -5.221470      8.190891
  C      -0.033043     -6.393925      7.217817
  C      -0.433236     -5.902782      5.822153
  H      -1.940018      3.130295      4.119442
  H      -0.742224      2.777455      2.856339
  H      -1.812443      1.490109      3.449767
  H      -2.544939      2.396060      1.175268
  H      -2.740405      3.994625      1.893802
  H      -4.912412      2.881595      1.686021
  H      -4.513470      3.106393      3.420781
  H      -4.522899     -1.148204      3.124945
  H      -4.761095     -1.661957      0.222786
  H      -5.225780     -2.805750      1.497841
  H      -3.158696     -3.515341     -0.927928
  H      -2.982924     -1.784324     -0.767232
  H      -0.854649     -2.976896     -1.580841
  H      -0.701018     -3.641584      0.044970
  H       0.555722     -1.642140      0.253614
  H      -0.485173     -0.744522     -0.857142
  H      -2.047892     -0.188032      0.798637
  H      -0.628057     -0.331959      1.826267
  H      -1.221182     -2.771572      2.226901
  H      -2.388936     -1.639891      2.891065
  H      -9.972962      0.722177      9.814752
  H      -9.342040     -0.152467     11.226845
  H     -11.092454     -0.083858     10.933587
  H     -10.817156     -1.462464      8.845389
  H     -10.192512     -2.331245     10.254746
  H      -7.857358     -1.606598      9.671680
  H      -8.485875     -0.740076      8.250258
  H      -8.502140     -4.760957      6.961752
  H      -6.499665     -5.855647      6.138553
  H      -5.678451     -4.273779      6.146492
  H      -8.229691     -6.379654      4.224802
  H      -9.019172     -4.966382      4.883714
  H      -9.701034     -5.507680      2.460053
  H      -8.069775     -5.037884      1.984579
  H      -9.011015     -2.915467      1.804197
  H     -10.350251     -3.291690      2.888666
  H      -9.094605     -2.761864      4.854436
  H      -8.562437     -1.545002      3.703725
  H      -6.580929     -2.478265      4.808773
  H      -6.584681     -2.916662      3.109687
  H      -3.995779      3.844399      7.168233
  H      -2.364649      3.806630      6.467666
  H      -2.623704      3.277258      8.144710
  H      -3.999304      1.322419      7.322913
  H      -3.787884      1.860531      5.652598
  H      -1.533829      0.944412      7.532183
  H      -1.299115      1.534447      5.868442
  H      -2.793961     -2.381721      5.205071
  H      -0.116912     -3.386067      5.983580
  H      -0.760067     -3.604375      4.347527
  H      -3.056434     -4.061139      7.234531
  H      -2.702805     -5.770212      7.504197
  H      -1.007860     -3.348202      8.279087
  H      -1.662973     -4.609331      9.314905
  H       0.445446     -5.581603      9.174798
  H       0.908707     -4.558268      7.819581
  H      -0.789696     -7.101297      7.598993
  H       0.910977     -6.956910      7.150001
  H      -0.639045     -6.761005      5.169182
  H       0.429809     -5.391629      5.364854
  N      -4.109202     -2.877816      4.095180
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.715204733086
  N      -3.214866     -4.141079      1.737104
  C      -2.999486     -5.258096      0.814500
  C      -2.657923     -6.539325      1.555032
  N      -3.591458     -6.770098      2.659314
  C      -4.955739     -7.100001      2.251119
  C      -5.981060     -6.646978      3.281883
  N      -5.801447     -5.240098      3.674889
  Mo     -3.940870     -4.498868      3.578975
  N      -2.698147     -5.386607      4.883425
  C      -3.143611     -6.782038      5.076754
  C      -3.053996     -7.574524      3.767863
  H      -4.181097     -6.814449      5.451882
  H      -2.539681     -7.286795      5.846181
  H      -3.590673     -8.536124      3.853515
  H      -2.000351     -7.800474      3.552025
  H      -6.964564     -6.801714      2.815362
  H      -5.950887     -7.315319      4.165479
  H      -5.161005     -6.572565      1.307990
  H      -5.078830     -8.185146      2.060918
  H      -2.154958     -5.062087      0.136425
  H      -3.883225     -5.412492      0.160863
  H      -1.660902     -6.425965      2.002878
  H      -2.622757     -7.390213      0.844730
  C      -1.813213      2.700268      3.061013
  C      -2.852347      3.003629      1.984926
  C      -4.278899      2.646042      2.383573
  O      -4.430524      1.246034      2.725962
  C      -4.507455      0.383491      1.662473
  O      -4.523085      0.738778      0.485519
  N      -4.587823     -0.894983      2.109389
  C      -4.483339     -2.028140      1.222875
  C      -3.074640     -2.754452      1.159169
  C      -2.633897     -2.736554     -0.334127
  C      -1.115171     -2.790226     -0.513926
  C      -0.490402     -1.472596     -0.014165
  C      -1.286158     -0.899904      1.179072
  C      -1.970266     -2.017082      1.966625
  C     -10.143291     -0.223481     10.445800
  C     -10.051699     -1.504957      9.618524
  C      -8.696685     -1.633743      8.950853
  O      -8.687851     -2.867930      8.194997
  C      -7.525800     -3.106757      7.509264
  O      -6.561968     -2.354282      7.507955
  N      -7.623247     -4.299054      6.853225
  C      -6.618323     -4.805857      5.940917
  C      -6.949500     -4.623377      4.429194
  C      -8.302622     -5.304607      4.124395
  C      -8.852035     -4.879415      2.762133
  C      -9.249245     -3.383639      2.790721
  C      -8.531643     -2.635698      3.927285
  C      -7.085594     -3.110193      4.078722
  C      -2.861597      3.345350      7.103818
  C      -3.178224      1.922465      6.648883
  C      -1.936488      1.050476      6.635422
  O      -2.326523     -0.239556      6.122808
  C      -1.387616     -1.230732      6.211526
  O      -0.247746     -1.066177      6.638794
  N      -1.920517     -2.386914      5.744252
  C      -1.100407     -3.543527      5.457814
  C      -1.683125     -4.923510      5.856530
  C      -2.293040     -4.845234      7.271492
  C      -1.274907     -4.468816      8.358168
  C       0.059371     -5.243990      8.221583
  C      -0.062574     -6.407529      7.235723
  C      -0.460125     -5.907638      5.843111
  H      -2.006426      3.278291      3.977787
  H      -0.800795      2.950261      2.713159
  H      -1.820349      1.635410      3.327713
  H      -2.603972      2.473531      1.051429
  H      -2.846309      4.079920      1.744282
  H      -4.983551      2.897028      1.579822
  H      -4.573891      3.172699      3.302884
  H      -4.500889     -1.083938      3.111724
  H      -4.759438     -1.666235      0.224822
  H      -5.226695     -2.780328      1.523922
  H      -3.157088     -3.511327     -0.912394
  H      -2.981207     -1.778291     -0.750736
  H      -0.854672     -2.965695     -1.568198
  H      -0.696219     -3.636811      0.053607
  H       0.558655     -1.643831      0.272482
  H      -0.476323     -0.737744     -0.834295
  H      -2.040114     -0.184066      0.821335
  H      -0.622094     -0.333666      1.847962
  H      -1.217755     -2.773047      2.239253
  H      -2.382016     -1.640079      2.909448
  H      -9.997083      0.668495      9.817249
  H      -9.377587     -0.204526     11.236241
  H     -11.126349     -0.135875     10.929015
  H     -10.835817     -1.516054      8.845403
  H     -10.222393     -2.384289     10.259660
  H      -7.882653     -1.658544      9.691808
  H      -8.501695     -0.792937      8.266885
  H      -8.491651     -4.810578      6.971066
  H      -6.476826     -5.880412      6.144418
  H      -5.674840     -4.286973      6.159538
  H      -8.237373     -6.395310      4.232984
  H      -9.015178     -4.978723      4.897435
  H      -9.711353     -5.504895      2.477563
  H      -8.078138     -5.047645      1.995442
  H      -8.998917     -2.915998      1.826194
  H     -10.338848     -3.283166      2.912262
  H      -9.074072     -2.770033      4.876798
  H      -8.535362     -1.553060      3.728299
  H      -6.556686     -2.505600      4.826520
  H      -6.567830     -2.937834      3.124752
  H      -3.763069      3.975028      7.086205
  H      -2.112992      3.814491      6.445912
  H      -2.460801      3.359928      8.128715
  H      -3.928782      1.462943      7.310930
  H      -3.614065      1.933484      5.637775
  H      -1.503931      0.935598      7.642001
  H      -1.158363      1.477630      5.982546
  H      -2.838394     -2.325410      5.279347
  H      -0.167359     -3.399619      6.016850
  H      -0.827527     -3.592315      4.386779
  H      -3.116150     -4.117447      7.253829
  H      -2.740003     -5.821973      7.508688
  H      -1.083035     -3.385604      8.323522
  H      -1.730469     -4.668213      9.340788
  H       0.392807     -5.610754      9.203097
  H       0.852210     -4.566121      7.863374
  H      -0.812715     -7.128399      7.604521
  H       0.888728     -6.958177      7.168707
  H      -0.657513     -6.761846      5.181535
  H       0.399562     -5.383752      5.393530
  N      -4.092147     -2.919049      4.132521
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.715588115725
  N      -3.233542     -4.158761      1.689456
  C      -3.007685     -5.278702      0.772978
  C      -2.647121     -6.548724      1.525221
  N      -3.573025     -6.782590      2.636877
  C      -4.933750     -7.137721      2.236841
  C      -5.963953     -6.689284      3.265146
  N      -5.803596     -5.275411      3.639863
  Mo     -3.953772     -4.513261      3.532744
  N      -2.716472     -5.367160      4.860245
  C      -3.124394     -6.772072      5.058622
  C      -3.018989     -7.566899      3.751741
  H      -4.158388     -6.830228      5.440817
  H      -2.500843     -7.259305      5.824352
  H      -3.534788     -8.538949      3.844667
  H      -1.961127     -7.772384      3.536482
  H      -6.945924     -6.865415      2.803063
  H      -5.920715     -7.346502      4.156566
  H      -5.148032     -6.624037      1.288188
  H      -5.040851     -8.226482      2.059050
  H      -2.166672     -5.077975      0.091644
  H      -3.890905     -5.448648      0.122334
  H      -1.650001     -6.416834      1.967675
  H      -2.602522     -7.406130      0.823329
  C      -1.807469      2.535656      3.255605
  C      -2.828943      2.907135      2.183596
  C      -4.264928      2.563492      2.557038
  O      -4.442642      1.155463      2.843403
  C      -4.531213      0.339678      1.746168
  O      -4.539555      0.742960      0.584757
  N      -4.611112     -0.955043      2.141875
  C      -4.509512     -2.054128      1.213703
  C      -3.099540     -2.772421      1.115402
  C      -2.684557     -2.744030     -0.385468
  C      -1.168084     -2.785767     -0.593687
  C      -0.539963     -1.471086     -0.091689
  C      -1.317537     -0.911456      1.119753
  C      -1.983323     -2.038141      1.909390
  C     -10.029904     -0.138293     10.368124
  C      -9.948925     -1.442973      9.576747
  C      -8.607264     -1.583803      8.884722
  O      -8.606391     -2.838475      8.163225
  C      -7.461487     -3.084550      7.452221
  O      -6.507675     -2.320110      7.398252
  N      -7.565121     -4.294170      6.830323
  C      -6.578561     -4.808619      5.903409
  C      -6.947241     -4.661373      4.397143
  C      -8.299523     -5.359057      4.126443
  C      -8.873672     -4.962657      2.765569
  C      -9.279849     -3.468695      2.772122
  C      -8.550660     -2.694670      3.883748
  C      -7.098904     -3.155999      4.021306
  C      -2.794325      3.401997      7.185301
  C      -3.133924      2.006257      6.665156
  C      -1.928830      1.085542      6.711596
  O      -2.326963     -0.173181      6.131137
  C      -1.413108     -1.188593      6.221880
  O      -0.296715     -1.067484      6.720894
  N      -1.959606     -2.323412      5.717607
  C      -1.152836     -3.489531      5.442322
  C      -1.729972     -4.870327      5.846013
  C      -2.363814     -4.785438      7.249915
  C      -1.366808     -4.381884      8.346289
  C      -0.020018     -5.141376      8.239336
  C      -0.112483     -6.318358      7.267000
  C      -0.496893     -5.841630      5.863033
  H      -2.002901      3.073229      4.196566
  H      -0.786349      2.783899      2.931859
  H      -1.836210      1.458573      3.471617
  H      -2.582962      2.411259      1.231445
  H      -2.799410      3.992422      1.988784
  H      -4.958552      2.858830      1.757956
  H      -4.556991      3.059463      3.494083
  H      -4.515105     -1.181441      3.135489
  H      -4.795152     -1.660050      0.230750
  H      -5.248745     -2.817847      1.495085
  H      -3.213087     -3.519192     -0.959110
  H      -3.044296     -1.785449     -0.791817
  H      -0.926988     -2.948666     -1.654784
  H      -0.732053     -3.635283     -0.043936
  H       0.513705     -1.643164      0.177095
  H      -0.539347     -0.728363     -0.904192
  H      -2.080280     -0.195072      0.781423
  H      -0.644271     -0.348057      1.782437
  H      -1.223783     -2.794719      2.159940
  H      -2.377838     -1.671849      2.863711
  H      -9.900664      0.735378      9.710978
  H      -9.248657     -0.092485     11.142071
  H     -11.003552     -0.040811     10.867964
  H     -10.749188     -1.479648      8.820593
  H     -10.101931     -2.304409     10.246366
  H      -7.777865     -1.583359      9.608647
  H      -8.431401     -0.761390      8.174207
  H      -8.422851     -4.812973      6.985875
  H      -6.411546     -5.875765      6.126032
  H      -5.640649     -4.267065      6.088020
  H      -8.223314     -6.447195      4.253717
  H      -9.003762     -5.024805      4.903287
  H      -9.733917     -5.598482      2.507821
  H      -8.111742     -5.140836      1.988913
  H      -9.046206     -3.017651      1.795328
  H     -10.368445     -3.372393      2.907537
  H      -9.077598     -2.815930      4.843675
  H      -8.565512     -1.616004      3.664998
  H      -6.562663     -2.534864      4.749967
  H      -6.596617     -2.997218      3.056790
  H      -3.667421      4.067635      7.130484
  H      -1.986780      3.859572      6.592607
  H      -2.461149      3.370000      8.233679
  H      -3.947334      1.559179      7.257880
  H      -3.495685      2.064056      5.626326
  H      -1.574062      0.923757      7.741545
  H      -1.090104      1.501205      6.130200
  H      -2.862586     -2.228481      5.230008
  H      -0.220334     -3.341602      6.001491
  H      -0.879331     -3.544355      4.372024
  H      -3.196991     -4.068814      7.212303
  H      -2.800509     -5.766036      7.492262
  H      -1.187608     -3.297248      8.299778
  H      -1.834950     -4.573826      9.324429
  H       0.303047     -5.492775      9.230439
  H       0.769680     -4.457372      7.885372
  H      -0.858578     -7.044019      7.634585
  H       0.846462     -6.858093      7.221131
  H      -0.681843     -6.706695      5.211280
  H       0.363394     -5.317006      5.415769
  N      -4.125284     -2.934193      4.078748
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.716448273832
  N      -3.244284     -4.161294      1.658753
  C      -3.032990     -5.286636      0.746419
  C      -2.674277     -6.555367      1.500998
  N      -3.589706     -6.777013      2.623472
  C      -4.954981     -7.128214      2.238239
  C      -5.972931     -6.669869      3.272894
  N      -5.803871     -5.254454      3.637175
  Mo     -3.951544     -4.502601      3.510092
  N      -2.717310     -5.359955      4.836900
  C      -3.122043     -6.763518      5.042452
  C      -3.029531     -7.559198      3.735927
  H      -4.151163     -6.821845      5.438471
  H      -2.487218     -7.250063      5.799021
  H      -3.546301     -8.529725      3.835369
  H      -1.973849     -7.767155      3.512698
  H      -6.960222     -6.845415      2.821456
  H      -5.922671     -7.322386      4.167425
  H      -5.175363     -6.619404      1.288946
  H      -5.067765     -8.217556      2.068328
  H      -2.197302     -5.095213      0.058621
  H      -3.920865     -5.453745      0.104403
  H      -1.671995     -6.428046      1.931878
  H      -2.643394     -7.417094      0.803637
  C      -1.701110      2.472613      3.271449
  C      -2.681932      2.856498      2.165507
  C      -4.137490      2.563583      2.503873
  O      -4.367109      1.164600      2.794942
  C      -4.458832      0.349781      1.696362
  O      -4.429211      0.752619      0.536071
  N      -4.580582     -0.942915      2.088355
  C      -4.484065     -2.042121      1.160606
  C      -3.085123     -2.780936      1.080305
  C      -2.658060     -2.769233     -0.417404
  C      -1.141637     -2.829926     -0.615891
  C      -0.498817     -1.520864     -0.115003
  C      -1.277885     -0.944304      1.087439
  C      -1.964315     -2.058511      1.878507
  C      -9.945141     -0.118845     10.417821
  C      -9.867449     -1.423924      9.626275
  C      -8.534577     -1.557914      8.916144
  O      -8.536820     -2.814298      8.196011
  C      -7.404166     -3.056556      7.462524
  O      -6.454077     -2.290156      7.387898
  N      -7.511904     -4.267514      6.848100
  C      -6.538848     -4.777122      5.904709
  C      -6.934265     -4.636923      4.405380
  C      -8.287206     -5.338084      4.155823
  C      -8.879695     -4.949149      2.800978
  C      -9.287868     -3.456477      2.805604
  C      -8.546341     -2.676462      3.904345
  C      -7.092767     -3.134121      4.024302
  C      -3.079884      3.344803      7.261183
  C      -3.378073      1.931824      6.764779
  C      -2.132758      1.065668      6.769117
  O      -2.491418     -0.204825      6.190631
  C      -1.531833     -1.181494      6.247013
  O      -0.422814     -1.027501      6.754052
  N      -2.034961     -2.327098      5.719420
  C      -1.193899     -3.459902      5.429909
  C      -1.736419     -4.854571      5.826377
  C      -2.371355     -4.794143      7.231019
  C      -1.382390     -4.376888      8.329521
  C      -0.018225     -5.102417      8.217211
  C      -0.080970     -6.274359      7.235931
  C      -0.479712     -5.797930      5.835470
  H      -1.903353      3.033600      4.196729
  H      -0.665281      2.682951      2.970764
  H      -1.769446      1.400358      3.506749
  H      -2.426841      2.338041      1.229356
  H      -2.613363      3.937227      1.954242
  H      -4.799641      2.872716      1.682283
  H      -4.438810      3.078474      3.427826
  H      -4.507583     -1.172781      3.082377
  H      -4.748628     -1.642094      0.174283
  H      -5.239169     -2.794293      1.429234
  H      -3.189916     -3.542896     -0.987964
  H      -3.003586     -1.811614     -0.834119
  H      -0.897333     -2.999610     -1.675548
  H      -0.719255     -3.683341     -0.061597
  H       0.550233     -1.707278      0.164614
  H      -0.479634     -0.781598     -0.931596
  H      -2.028920     -0.219145      0.739549
  H      -0.601280     -0.385755      1.752123
  H      -1.217161     -2.824831      2.137486
  H      -2.360079     -1.682831      2.828821
  H      -9.829332      0.754383      9.758774
  H      -9.154472     -0.067871     11.181139
  H     -10.912241     -0.026050     10.930259
  H     -10.677796     -1.465402      8.880853
  H     -10.006956     -2.285573     10.298478
  H      -7.694901     -1.551900      9.629194
  H      -8.373351     -0.735009      8.202405
  H      -8.362383     -4.790335      7.021564
  H      -6.354672     -5.841505      6.127423
  H      -5.604172     -4.224582      6.069860
  H      -8.205440     -6.425556      4.285142
  H      -8.982440     -5.003165      4.940495
  H      -9.742160     -5.587106      2.558728
  H      -8.128685     -5.130257      2.014425
  H      -9.066436     -3.009958      1.823832
  H     -10.374616     -3.360999      2.953680
  H      -9.060144     -2.795032      4.871467
  H      -8.566445     -1.599432      3.681378
  H      -6.548394     -2.509723      4.742597
  H      -6.604226     -2.979184      3.052701
  H      -3.983159      3.969604      7.243228
  H      -2.322503      3.832732      6.627866
  H      -2.697871      3.336284      8.293245
  H      -4.148280      1.454497      7.391300
  H      -3.780977      1.965870      5.740370
  H      -1.742685      0.913573      7.787117
  H      -1.329428      1.520589      6.166173
  H      -2.935427     -2.259218      5.227210
  H      -0.261422     -3.286751      5.981521
  H      -0.931837     -3.498630      4.355251
  H      -3.219799     -4.094666      7.199864
  H      -2.786737     -5.786547      7.466677
  H      -1.228368     -3.289648      8.290436
  H      -1.844323     -4.586487      9.305641
  H       0.312895     -5.453064      9.206127
  H       0.753667     -4.396316      7.869634
  H      -0.807504     -7.021676      7.599406
  H       0.891474     -6.788995      7.185673
  H      -0.647466     -6.662964      5.178906
  H       0.367236     -5.251491      5.389277
  N      -4.109171     -2.923001      4.056947
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.716898468067
  N      -3.263312     -4.166236      1.631116
  C      -3.053049     -5.297288      0.725405
  C      -2.683286     -6.559504      1.485655
  N      -3.589326     -6.776154      2.616566
  C      -4.955534     -7.136664      2.241906
  C      -5.969110     -6.677391      3.280126
  N      -5.803814     -5.259386      3.634536
  Mo     -3.955997     -4.499008      3.490050
  N      -2.718410     -5.345172      4.821855
  C      -3.108749     -6.751249      5.034052
  C      -3.018881     -7.549619      3.729360
  H      -4.132794     -6.818060      5.441494
  H      -2.460941     -7.230812      5.783547
  H      -3.527977     -8.523905      3.834852
  H      -1.962641     -7.750387      3.501884
  H      -6.959201     -6.860285      2.836422
  H      -5.909703     -7.324352      4.177980
  H      -5.184109     -6.634714      1.290752
  H      -5.063428     -8.227686      2.079441
  H      -2.223608     -5.107995      0.029664
  H      -3.945249     -5.473134      0.091661
  H      -1.677921     -6.425115      1.907372
  H      -2.655119     -7.426433      0.794646
  C      -1.653971      2.384112      3.362776
  C      -2.584253      2.801721      2.225340
  C      -4.058472      2.550557      2.512874
  O      -4.335655      1.156968      2.788848
  C      -4.424599      0.350741      1.683965
  O      -4.384451      0.761283      0.526399
  N      -4.575847     -0.941520      2.066401
  C      -4.491055     -2.035856      1.131639
  C      -3.099133     -2.788099      1.047726
  C      -2.678443     -2.782790     -0.452341
  C      -1.163039     -2.851499     -0.657421
  C      -0.510844     -1.545477     -0.161037
  C      -1.282237     -0.961898      1.042472
  C      -1.970242     -2.071782      1.839063
  C      -9.905356     -0.072524     10.406901
  C      -9.834239     -1.381101      9.620058
  C      -8.504755     -1.521598      8.905064
  O      -8.514228     -2.781061      8.190460
  C      -7.389590     -3.027719      7.446212
  O      -6.438034     -2.264287      7.360063
  N      -7.500370     -4.244754      6.845570
  C      -6.530014     -4.760339      5.902285
  C      -6.933552     -4.641484      4.403436
  C      -8.278668     -5.360408      4.170518
  C      -8.883804     -4.994642      2.814688
  C      -9.309561     -3.507143      2.802899
  C      -8.570686     -2.704945      3.887079
  C      -7.111501     -3.144778      4.003827
  C      -3.148426      3.361087      7.311181
  C      -3.446568      1.943759      6.827081
  C      -2.205265      1.072507      6.856812
  O      -2.562279     -0.201880      6.286026
  C      -1.599803     -1.176222      6.343715
  O      -0.479760     -1.009779      6.821724
  N      -2.083984     -2.309969      5.774121
  C      -1.229119     -3.417941      5.436104
  C      -1.740546     -4.829526      5.813514
  C      -2.369420     -4.803384      7.221490
  C      -1.384354     -4.378137      8.320648
  C      -0.004179     -5.069257      8.192275
  C      -0.042940     -6.229314      7.195380
  C      -0.461637     -5.744799      5.803480
  H      -1.871754      2.946672      4.283632
  H      -0.602581      2.566182      3.099127
  H      -1.761979      1.313062      3.590615
  H      -2.313679      2.278832      1.296497
  H      -2.475628      3.880656      2.020884
  H      -4.682949      2.882268      1.671012
  H      -4.375736      3.069902      3.428730
  H      -4.511387     -1.179702      3.059693
  H      -4.750200     -1.626310      0.147833
  H      -5.253928     -2.782060      1.393933
  H      -3.215906     -3.556334     -1.017644
  H      -3.020909     -1.825158     -0.872455
  H      -0.925718     -3.022489     -1.718556
  H      -0.741535     -3.706968     -0.105649
  H       0.537353     -1.738282      0.115556
  H      -0.489474     -0.808167     -0.978425
  H      -2.031896     -0.234458      0.695292
  H      -0.600453     -0.404129      1.702852
  H      -1.225705     -2.842394      2.094828
  H      -2.359803     -1.693686      2.791512
  H      -9.789363      0.797806      9.744288
  H      -9.111826     -0.021045     11.167170
  H     -10.870296      0.025334     10.922277
  H     -10.647899     -1.423109      8.878130
  H      -9.973306     -2.239805     10.296017
  H      -7.661865     -1.515685      9.614603
  H      -8.344188     -0.701908      8.187510
  H      -8.348534     -4.767945      7.030408
  H      -6.335284     -5.820104      6.136958
  H      -5.599107     -4.198330      6.053534
  H      -8.181726     -6.445536      4.309909
  H      -8.973157     -5.026109      4.956619
  H      -9.740210     -5.645700      2.586098
  H      -8.135762     -5.176865      2.025570
  H      -9.098614     -3.070651      1.814360
  H     -10.396522     -3.422326      2.955919
  H      -9.077598     -2.817115      4.858633
  H      -8.604784     -1.631099      3.650745
  H      -6.570181     -2.505268      4.710653
  H      -6.630707     -2.997447      3.027008
  H      -4.049981      3.987698      7.280626
  H      -2.385269      3.840903      6.678928
  H      -2.773727      3.362063      8.345760
  H      -4.227008      1.477471      7.449097
  H      -3.836269      1.967300      5.797263
  H      -1.831122      0.927451      7.882085
  H      -1.390919      1.518458      6.261841
  H      -2.987407     -2.243397      5.287084
  H      -0.286240     -3.238990      5.967762
  H      -0.995140     -3.428018      4.354003
  H      -3.233053     -4.122625      7.204741
  H      -2.761429     -5.808163      7.445014
  H      -1.255298     -3.287218      8.294344
  H      -1.836069     -4.611006      9.296327
  H       0.339810     -5.425200      9.174886
  H       0.748483     -4.339752      7.851199
  H      -0.747918     -6.999913      7.553096
  H       0.942027     -6.718181      7.133286
  H      -0.613860     -6.604742      5.137096
  H       0.369513     -5.173673      5.358881
  N      -4.120873     -2.917791      4.029460
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.717379374229
  N      -3.269193     -4.178799      1.603366
  C      -3.063041     -5.311624      0.698405
  C      -2.685450     -6.571971      1.458431
  N      -3.581777     -6.786740      2.597923
  C      -4.950811     -7.151298      2.233728
  C      -5.959368     -6.691833      3.277452
  N      -5.792910     -5.272902      3.627873
  Mo     -3.947185     -4.511469      3.467900
  N      -2.713728     -5.353207      4.804527
  C      -3.085031     -6.764245      5.015146
  C      -2.999972     -7.557479      3.706835
  H      -4.102404     -6.844264      5.436417
  H      -2.420711     -7.240041      5.752629
  H      -3.500586     -8.536383      3.813641
  H      -1.943576     -7.749501      3.472751
  H      -6.951956     -6.877532      2.840482
  H      -5.893169     -7.336868      4.175940
  H      -5.186180     -6.651951      1.282622
  H      -5.057122     -8.242974      2.074344
  H      -2.239339     -5.123081     -0.005002
  H      -3.960669     -5.490969      0.072133
  H      -1.676270     -6.435278      1.870790
  H      -2.662734     -7.440791      0.769639
  C      -1.681537      2.305773      3.471580
  C      -2.569153      2.755582      2.312853
  C      -4.054918      2.522395      2.552430
  O      -4.356626      1.128444      2.800037
  C      -4.429847      0.336669      1.683486
  O      -4.375523      0.761638      0.531142
  N      -4.588981     -0.959422      2.048875
  C      -4.494930     -2.044204      1.103455
  C      -3.102821     -2.799686      1.021556
  C      -2.679762     -2.792903     -0.478108
  C      -1.163880     -2.861311     -0.681144
  C      -0.510295     -1.558272     -0.178256
  C      -1.284850     -0.975812      1.023503
  C      -1.974252     -2.087104      1.816071
  C      -9.765985      0.048724     10.362123
  C      -9.725150     -1.270731      9.591470
  C      -8.399915     -1.449790      8.877399
  O      -8.438056     -2.717370      8.178971
  C      -7.323947     -2.992275      7.429761
  O      -6.362322     -2.243494      7.323323
  N      -7.459723     -4.214599      6.843338
  C      -6.502720     -4.751676      5.898241
  C      -6.916224     -4.646795      4.401040
  C      -8.265631     -5.362985      4.186216
  C      -8.881555     -5.007802      2.832140
  C      -9.301342     -3.518635      2.808045
  C      -8.550793     -2.708217      3.877942
  C      -7.092280     -3.152711      3.987873
  C      -3.287778      3.331989      7.372818
  C      -3.564802      1.925333      6.845814
  C      -2.334592      1.043196      6.940893
  O      -2.661507     -0.216216      6.321028
  C      -1.690905     -1.181518      6.380663
  O      -0.590944     -1.019184      6.904038
  N      -2.146674     -2.305833      5.771154
  C      -1.270454     -3.398080      5.430512
  C      -1.749092     -4.823671      5.802003
  C      -2.379150     -4.819298      7.209023
  C      -1.402590     -4.379616      8.310601
  C      -0.007434     -5.039078      8.176930
  C      -0.021694     -6.195543      7.175286
  C      -0.453648     -5.715730      5.786012
  H      -1.921411      2.856597      4.393994
  H      -0.619373      2.476424      3.245167
  H      -1.812480      1.233448      3.678173
  H      -2.277991      2.241347      1.384732
  H      -2.437709      3.835405      2.128207
  H      -4.649114      2.874709      1.697943
  H      -4.391870      3.032861      3.466210
  H      -4.531916     -1.209321      3.040525
  H      -4.746577     -1.624201      0.122037
  H      -5.260411     -2.792611      1.351944
  H      -3.215768     -3.566960     -1.044714
  H      -3.021409     -1.835049     -0.899408
  H      -0.926491     -3.027153     -1.742982
  H      -0.742851     -3.719921     -0.133831
  H       0.535927     -1.755271      0.102341
  H      -0.482885     -0.818733     -0.993151
  H      -2.033791     -0.249179      0.675152
  H      -0.605864     -0.418155      1.686500
  H      -1.230600     -2.859454      2.069472
  H      -2.365065     -1.712552      2.769918
  H      -9.630304      0.908064      9.688505
  H      -8.971112      0.091477     11.121769
  H     -10.728393      0.174972     10.876400
  H     -10.539968     -1.303304      8.850564
  H      -9.883178     -2.117634     10.278034
  H      -7.556615     -1.454186      9.586194
  H      -8.221527     -0.642980      8.149693
  H      -8.313946     -4.724219      7.041045
  H      -6.313942     -5.809862      6.143756
  H      -5.566673     -4.194657      6.034500
  H      -8.170490     -6.447221      4.333629
  H      -8.952519     -5.020288      4.975621
  H      -9.742786     -5.657864      2.618293
  H      -8.141610     -5.201275      2.038171
  H      -9.095718     -3.093442      1.813520
  H     -10.386829     -3.427401      2.968117
  H      -9.050878     -2.808428      4.854454
  H      -8.583055     -1.636429      3.630958
  H      -6.542927     -2.508175      4.684364
  H      -6.618025     -3.017718      3.005560
  H      -4.182753      3.965291      7.300879
  H      -2.485579      3.817986      6.796068
  H      -2.974682      3.311674      8.427563
  H      -4.388105      1.455901      7.406983
  H      -3.885915      1.969294      5.792920
  H      -2.030732      0.874048      7.985887
  H      -1.479441      1.494589      6.411683
  H      -3.039168     -2.238518      5.263716
  H      -0.329410     -3.199727      5.958639
  H      -1.041677     -3.399224      4.347808
  H      -3.256100     -4.156200      7.196545
  H      -2.750644     -5.832543      7.426509
  H      -1.296571     -3.285649      8.290313
  H      -1.848577     -4.628436      9.285523
  H       0.345750     -5.391909      9.157278
  H       0.728236     -4.291033      7.838315
  H      -0.707911     -6.983548      7.531762
  H       0.974057     -6.661566      7.109878
  H      -0.594032     -6.576741      5.118280
  H       0.365196     -5.128997      5.339209
  N      -4.109910     -2.931849      4.010869
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.717683781777
  N      -3.273223     -4.185700      1.593729
  C      -3.065452     -5.319208      0.690060
  C      -2.679103     -6.577013      1.450373
  N      -3.569605     -6.793146      2.594266
  C      -4.937686     -7.167472      2.233853
  C      -5.946624     -6.712415      3.278949
  N      -5.786023     -5.291949      3.625186
  Mo     -3.945082     -4.520083      3.460631
  N      -2.715396     -5.354727      4.806236
  C      -3.067108     -6.771034      5.013348
  C      -2.979969     -7.559656      3.701942
  H      -4.079048     -6.864983      5.444622
  H      -2.388813     -7.242021      5.741502
  H      -3.470113     -8.544082      3.807444
  H      -1.922026     -7.740439      3.466070
  H      -6.939120     -6.904702      2.845066
  H      -5.874394     -7.355098      4.178360
  H      -5.178310     -6.671341      1.282394
  H      -5.036593     -8.260170      2.076771
  H      -2.246143     -5.128768     -0.018269
  H      -3.965835     -5.504347      0.068709
  H      -1.668328     -6.435544      1.857467
  H      -2.656523     -7.447017      0.763169
  C      -1.716636      2.299720      3.507846
  C      -2.598506      2.746250      2.343824
  C      -4.085172      2.510791      2.576556
  O      -4.383852      1.115110      2.819911
  C      -4.456660      0.326127      1.700295
  O      -4.407314      0.755511      0.549250
  N      -4.602717     -0.973243      2.060380
  C      -4.506134     -2.052708      1.107618
  C      -3.112701     -2.806034      1.011037
  C      -2.702298     -2.798751     -0.492023
  C      -1.188406     -2.866002     -0.707076
  C      -0.530435     -1.563669     -0.206733
  C      -1.299087     -0.980261      0.998254
  C      -1.979401     -2.092127      1.796893
  C      -9.681358      0.180933     10.265673
  C      -9.667197     -1.150916      9.515931
  C      -8.339625     -1.376053      8.819608
  O      -8.403225     -2.653305      8.141436
  C      -7.292624     -2.962560      7.401392
  O      -6.316836     -2.233526      7.285465
  N      -7.451784     -4.189713      6.828875
  C      -6.500712     -4.752373      5.892833
  C      -6.911672     -4.662857      4.393950
  C      -8.259473     -5.384465      4.186036
  C      -8.878521     -5.042202      2.829880
  C      -9.301764     -3.554348      2.792125
  C      -8.551492     -2.732360      3.853258
  C      -7.091965     -3.172876      3.966169
  C      -3.336819      3.294546      7.495641
  C      -3.608824      1.891086      6.957427
  C      -2.377575      1.010432      7.051588
  O      -2.694765     -0.237171      6.404233
  C      -1.707777     -1.186577      6.421833
  O      -0.613112     -1.032254      6.958349
  N      -2.159841     -2.302565      5.796987
  C      -1.283908     -3.389175      5.431693
  C      -1.748864     -4.821085      5.801454
  C      -2.366686     -4.827927      7.213616
  C      -1.382561     -4.387370      8.308336
  C       0.016319     -5.034900      8.156458
  C       0.000168     -6.188193      7.151281
  C      -0.451104     -5.708090      5.768398
  H      -1.963233      2.852249      4.427278
  H      -0.653507      2.471626      3.287635
  H      -1.847154      1.228709      3.716555
  H      -2.302333      2.230041      1.417592
  H      -2.466584      3.825495      2.157722
  H      -4.676554      2.862729      1.720347
  H      -4.426844      3.019324      3.489809
  H      -4.532643     -1.227556      3.051019
  H      -4.766972     -1.627793      0.130623
  H      -5.265592     -2.807203      1.357535
  H      -3.240985     -3.574785     -1.053530
  H      -3.048795     -1.842078     -0.911658
  H      -0.960504     -3.028668     -1.771354
  H      -0.762884     -3.726576     -0.166108
  H       0.517068     -1.762268      0.069494
  H      -0.505455     -0.823976     -1.022205
  H      -2.052915     -0.258518      0.652702
  H      -0.618634     -0.418197      1.655247
  H      -1.232146     -2.862838      2.043599
  H      -2.364244     -1.719497      2.753995
  H      -9.515244      1.025864      9.580235
  H      -8.893943      0.214326     11.033725
  H     -10.645794      0.340593     10.767132
  H     -10.474144     -1.173699      8.766433
  H      -9.855261     -1.982273     10.213819
  H      -7.504642     -1.391088      9.537847
  H      -8.131962     -0.586353      8.081027
  H      -8.315827     -4.681570      7.030290
  H      -6.323523     -5.809142      6.152648
  H      -5.558808     -4.203523      6.021518
  H      -8.160366     -6.467434      4.340586
  H      -8.946366     -5.038995      4.974303
  H      -9.738380     -5.696584      2.623179
  H      -8.139170     -5.240831      2.036827
  H      -9.097701     -3.138252      1.793411
  H     -10.387308     -3.463674      2.952237
  H      -9.050561     -2.823928      4.831227
  H      -8.586488     -1.662842      3.596199
  H      -6.543042     -2.520178      4.655636
  H      -6.618820     -3.048076      2.981817
  H      -4.234672      3.924926      7.429351
  H      -2.536769      3.788458      6.922178
  H      -3.022703      3.266962      8.550213
  H      -4.434774      1.416339      7.510252
  H      -3.923893      1.942103      5.903009
  H      -2.086055      0.823167      8.097251
  H      -1.517344      1.472993      6.541271
  H      -3.054578     -2.232413      5.292926
  H      -0.331294     -3.189560      5.938344
  H      -1.081419     -3.381089      4.344406
  H      -3.247368     -4.169789      7.212780
  H      -2.730642     -5.843817      7.429674
  H      -1.284505     -3.292484      8.293025
  H      -1.816733     -4.645761      9.286362
  H       0.383226     -5.388428      9.131393
  H       0.742125     -4.279626      7.812116
  H      -0.674630     -6.983298      7.513670
  H       0.999186     -6.645220      7.073218
  H      -0.597052     -6.568461      5.100868
  H       0.359377     -5.117145      5.311866
  N      -4.121367     -2.940876      3.999713
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.717996983023
  N      -3.272306     -4.190113      1.571079
  C      -3.069244     -5.325720      0.669441
  C      -2.680601     -6.582493      1.430515
  N      -3.565398     -6.794098      2.580074
  C      -4.935039     -7.170768      2.227346
  C      -5.938158     -6.713554      3.276967
  N      -5.776665     -5.291666      3.615823
  Mo     -3.936665     -4.519548      3.442237
  N      -2.709723     -5.354285      4.791578
  C      -3.056140     -6.771538      4.998517
  C      -2.971601     -7.558969      3.686360
  H      -4.065258     -6.868421      5.436098
  H      -2.371809     -7.241864      5.721483
  H      -3.458458     -8.544878      3.792366
  H      -1.913483     -7.736306      3.448497
  H      -6.933331     -6.908899      2.850636
  H      -5.858709     -7.352537      4.178338
  H      -5.181260     -6.677766      1.275830
  H      -5.032821     -8.264048      2.074327
  H      -2.254152     -5.137838     -0.044324
  H      -3.973290     -5.512111      0.053819
  H      -1.667183     -6.442037      1.831303
  H      -2.663907     -7.454157      0.745320
  C      -1.771024      2.223767      3.611981
  C      -2.603282      2.691529      2.419791
  C      -4.100472      2.474688      2.596069
  O      -4.422888      1.080608      2.813522
  C      -4.469961      0.306262      1.682826
  O      -4.388852      0.749231      0.538779
  N      -4.626607     -0.996488      2.024760
  C      -4.510617     -2.065562      1.063330
  C      -3.113378     -2.812201      0.984499
  C      -2.690272     -2.810726     -0.514639
  C      -1.173896     -2.871502     -0.715366
  C      -0.526594     -1.563751     -0.214728
  C      -1.311257     -0.976238      0.977759
  C      -1.991974     -2.087345      1.777369
  C      -9.533468      0.308621     10.212210
  C      -9.548708     -1.032903      9.479829
  C      -8.228094     -1.294341      8.782888
  O      -8.319815     -2.579090      8.122117
  C      -7.222340     -2.916616      7.375167
  O      -6.233628     -2.207989      7.243242
  N      -7.407300     -4.148083      6.820348
  C      -6.472296     -4.735234      5.883710
  C      -6.897479     -4.660410      4.388316
  C      -8.243223     -5.390932      4.198410
  C      -8.878385     -5.061809      2.846564
  C      -9.309315     -3.576490      2.801467
  C      -8.552089     -2.742782      3.848324
  C      -7.089514     -3.175213      3.949324
  C      -3.474756      3.248204      7.566937
  C      -3.718629      1.851923      6.997438
  C      -2.488901      0.973630      7.128474
  O      -2.775963     -0.265325      6.451386
  C      -1.776492     -1.201491      6.469180
  O      -0.691227     -1.040608      7.023055
  N      -2.198704     -2.308795      5.809356
  C      -1.303844     -3.376970      5.437358
  C      -1.749006     -4.818765      5.792969
  C      -2.368583     -4.848005      7.203930
  C      -1.392314     -4.403740      8.304311
  C       0.018048     -5.023773      8.145303
  C       0.022140     -6.169317      7.131233
  C      -0.439388     -5.687380      5.752299
  H      -2.043348      2.773500      4.526091
  H      -0.698215      2.382155      3.432139
  H      -1.925147      1.153138      3.808440
  H      -2.281209      2.177450      1.501204
  H      -2.448975      3.769952      2.246348
  H      -4.655883      2.842383      1.722227
  H      -4.469056      2.977907      3.501706
  H      -4.572716     -1.262314      3.013273
  H      -4.756359     -1.632679      0.085977
  H      -5.270561     -2.825802      1.293506
  H      -3.219728     -3.593116     -1.076199
  H      -3.038130     -1.858548     -0.943046
  H      -0.935685     -3.037263     -1.777040
  H      -0.749411     -3.727914     -0.167328
  H       0.518266     -1.756954      0.074781
  H      -0.494902     -0.828865     -1.034117
  H      -2.067205     -0.262598      0.618743
  H      -0.641227     -0.404109      1.637247
  H      -1.242202     -2.851664      2.036285
  H      -2.389627     -1.711750      2.728200
  H      -9.351976      1.140943      9.515594
  H      -8.743395      0.335529     10.977660
  H     -10.492869      0.494704     10.713989
  H     -10.358306     -1.048924      8.732790
  H      -9.751661     -1.851100     10.189135
  H      -7.391310     -1.316898      9.498983
  H      -8.006565     -0.519146      8.033151
  H      -8.277462     -4.622778      7.034626
  H      -6.302880     -5.790405      6.155731
  H      -5.523743     -4.194240      5.995193
  H      -8.135632     -6.472484      4.357997
  H      -8.924095     -5.045400      4.991776
  H      -9.736874     -5.722203      2.654010
  H      -8.146305     -5.262826      2.047405
  H      -9.116880     -3.167454      1.797496
  H     -10.393624     -3.489473      2.971521
  H      -9.040259     -2.829057      4.832209
  H      -8.595122     -1.675525      3.583548
  H      -6.536199     -2.513888      4.626696
  H      -6.627876     -3.058094      2.958933
  H      -4.373224      3.874504      7.477462
  H      -2.656965      3.755609      7.031749
  H      -3.199797      3.205672      8.631924
  H      -4.564632      1.366712      7.509451
  H      -3.990899      1.916742      5.931890
  H      -2.241020      0.771217      8.182565
  H      -1.609392      1.446362      6.661999
  H      -3.082652     -2.242973      5.287084
  H      -0.354567     -3.167354      5.946087
  H      -1.102601     -3.355408      4.350254
  H      -3.258604     -4.202119      7.208561
  H      -2.718775     -5.871040      7.409894
  H      -1.313463     -3.307534      8.302346
  H      -1.821762     -4.682176      9.278717
  H       0.392890     -5.378141      9.117046
  H       0.729014     -4.252290      7.806102
  H      -0.636922     -6.979709      7.488676
  H       1.029543     -6.606862      7.048685
  H      -0.574349     -6.545501      5.079807
  H       0.361364     -5.081899      5.297366
  N      -4.112863     -2.939497      3.978840
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.718200095309
  N      -3.271303     -4.193331      1.554374
  C      -3.080095     -5.327358      0.648778
  C      -2.684271     -6.585785      1.403638
  N      -3.556341     -6.797441      2.563158
  C      -4.928640     -7.177649      2.223962
  C      -5.921799     -6.721898      3.283663
  N      -5.759190     -5.299003      3.617106
  Mo     -3.921274     -4.524786      3.431102
  N      -2.691701     -5.362137      4.777916
  C      -3.029769     -6.782164      4.978798
  C      -2.951072     -7.563243      3.662547
  H      -4.034571     -6.885465      5.425089
  H      -2.336945     -7.253683      5.693029
  H      -3.431358     -8.552482      3.767365
  H      -1.893328     -7.733169      3.417502
  H      -6.920911     -6.920354      2.868334
  H      -5.830889     -7.358893      4.185239
  H      -5.185669     -6.685616      1.274799
  H      -5.024377     -8.271247      2.072557
  H      -2.273303     -5.139618     -0.074464
  H      -3.991660     -5.512128      0.043469
  H      -1.665925     -6.447802      1.792671
  H      -2.677326     -7.456329      0.716958
  C      -1.798952      2.189943      3.687544
  C      -2.640309      2.674824      2.508361
  C      -4.134957      2.441542      2.685864
  O      -4.444423      1.040216      2.871620
  C      -4.482671      0.291058      1.723845
  O      -4.407911      0.760171      0.589780
  N      -4.637750     -1.018615      2.038361
  C      -4.517252     -2.069810      1.058040
  C      -3.119239     -2.814252      0.968420
  C      -2.708167     -2.811606     -0.533764
  C      -1.193435     -2.880822     -0.744812
  C      -0.536125     -1.576826     -0.248039
  C      -1.313769     -0.982094      0.945101
  C      -1.992022     -2.088886      1.753296
  C      -9.401467      0.483746     10.091528
  C      -9.440210     -0.877045      9.396417
  C      -8.123280     -1.182076      8.710197
  O      -8.237417     -2.482871      8.084880
  C      -7.149034     -2.856786      7.342297
  O      -6.148554     -2.169164      7.190039
  N      -7.358945     -4.095828      6.813885
  C      -6.439084     -4.715332      5.883491
  C      -6.875796     -4.662458      4.390662
  C      -8.221239     -5.399779      4.221138
  C      -8.870844     -5.088204      2.872174
  C      -9.305693     -3.604543      2.812611
  C      -8.540195     -2.756207      3.841416
  C      -7.075900     -3.184206      3.933323
  C      -3.638240      3.176777      7.638943
  C      -3.842438      1.786963      7.039290
  C      -2.611355      0.917096      7.212066
  O      -2.859407     -0.314457      6.506890
  C      -1.844568     -1.233163      6.527985
  O      -0.770245     -1.061389      7.100425
  N      -2.228609     -2.328455      5.826645
  C      -1.311360     -3.375147      5.450494
  C      -1.736794     -4.827722      5.786123
  C      -2.357950     -4.883144      7.195597
  C      -1.389806     -4.440677      8.304311
  C       0.031714     -5.030942      8.135115
  C       0.055233     -6.165589      7.109234
  C      -0.416851     -5.678403      5.735466
  H      -2.072167      2.719022      4.613968
  H      -0.728173      2.361249      3.506606
  H      -1.943781      1.114250      3.863695
  H      -2.318673      2.181905      1.578135
  H      -2.494595      3.757613      2.355459
  H      -4.697310      2.824051      1.822820
  H      -4.504032      2.920380      3.604314
  H      -4.576343     -1.303786      3.021046
  H      -4.762520     -1.620751      0.088031
  H      -5.275293     -2.836169      1.274862
  H      -3.245605     -3.590473     -1.092633
  H      -3.054625     -1.856985     -0.958034
  H      -0.962831     -3.047148     -1.808179
  H      -0.771101     -3.740189     -0.199887
  H       0.507921     -1.776398      0.038778
  H      -0.501983     -0.843954     -1.068614
  H      -2.071421     -0.269242      0.586293
  H      -0.638875     -0.407914      1.597965
  H      -1.241786     -2.853385      2.010673
  H      -2.384576     -1.709923      2.704935
  H      -9.203098      1.292927      9.372853
  H      -8.612529      0.516819     10.857788
  H     -10.358049      0.701545     10.585580
  H     -10.248588     -0.898859      8.647993
  H      -9.659656     -1.671386     10.127680
  H      -7.288401     -1.200075      9.428794
  H      -7.885937     -0.432421      7.939730
  H      -8.236940     -4.549408      7.040649
  H      -6.281101     -5.767407      6.174564
  H      -5.483099     -4.184315      5.977461
  H      -8.108243     -6.479131      4.390977
  H      -8.895760     -5.048980      5.017598
  H      -9.729294     -5.753187      2.696018
  H      -8.145854     -5.297106      2.068549
  H      -9.123308     -3.207945      1.801817
  H     -10.388510     -3.517403      2.991595
  H      -9.018124     -2.830988      4.831144
  H      -8.588170     -1.692427      3.563849
  H      -6.516265     -2.512198      4.594914
  H      -6.625117     -3.081442      2.936426
  H      -4.539643      3.794089      7.521995
  H      -2.805133      3.701584      7.146111
  H      -3.406940      3.121030      8.713524
  H      -4.705648      1.286787      7.506158
  H      -4.068000      1.864304      5.963824
  H      -2.410169      0.701172      8.273638
  H      -1.715352      1.403689      6.793475
  H      -3.099148     -2.265632      5.282284
  H      -0.368732     -3.156964      5.967631
  H      -1.105404     -3.336563      4.364976
  H      -3.256396     -4.248853      7.207006
  H      -2.695557     -5.912977      7.388278
  H      -1.331018     -3.343587      8.323081
  H      -1.813923     -4.745717      9.273043
  H       0.416087     -5.387893      9.102227
  H       0.726391     -4.242097      7.802290
  H      -0.588288     -6.991504      7.459439
  H       1.070400     -6.583734      7.020834
  H      -0.542334     -6.532933      5.056565
  H       0.374359     -5.058586      5.282658
  N      -4.098285     -2.945163      3.969009
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.718419967846
  N      -3.281770     -4.196786      1.533990
  C      -3.097465     -5.331637      0.628374
  C      -2.692953     -6.588388      1.381249
  N      -3.552989     -6.798843      2.549928
  C      -4.926513     -7.186832      2.223869
  C      -5.911736     -6.732391      3.291421
  N      -5.751670     -5.307328      3.617013
  Mo     -3.918059     -4.527001      3.416545
  N      -2.682677     -5.357794      4.763599
  C      -3.008645     -6.781073      4.962820
  C      -2.934415     -7.560045      3.645110
  H      -4.008534     -6.892036      5.418288
  H      -2.306133     -7.249544      5.669718
  H      -3.405510     -8.553383      3.752338
  H      -1.876881     -7.720816      3.393084
  H      -6.913779     -6.937169      2.886834
  H      -5.808575     -7.365298      4.194292
  H      -5.194502     -6.698446      1.275888
  H      -5.017395     -8.281340      2.076394
  H      -2.297606     -5.144325     -0.102417
  H      -4.014136     -5.518621      0.031406
  H      -1.670812     -6.449277      1.759667
  H      -2.692369     -7.459796      0.695703
  C      -1.845172      2.107381      3.790614
  C      -2.645234      2.622353      2.595318
  C      -4.147865      2.407438      2.724270
  O      -4.481938      1.007724      2.874837
  C      -4.498260      0.278616      1.713285
  O      -4.390481      0.765254      0.589460
  N      -4.671462     -1.034034      2.004308
  C      -4.530662     -2.073296      1.014458
  C      -3.130715     -2.817385      0.946021
  C      -2.703793     -2.817833     -0.551410
  C      -1.186983     -2.890635     -0.744597
  C      -0.533380     -1.585998     -0.243578
  C      -1.328248     -0.983395      0.934056
  C      -2.014379     -2.085873      1.740923
  C      -9.289559      0.629268      9.992898
  C      -9.349313     -0.746663      9.329977
  C      -8.039103     -1.085257      8.646619
  O      -8.172621     -2.398771      8.052055
  C      -7.094187     -2.801491      7.310135
  O      -6.084678     -2.131550      7.140421
  N      -7.324035     -4.047519      6.806273
  C      -6.417216     -4.695466      5.882416
  C      -6.865303     -4.666833      4.392107
  C      -8.208742     -5.413649      4.244963
  C      -8.874780     -5.121609      2.899708
  C      -9.317277     -3.640954      2.825239
  C      -8.543967     -2.775654      3.833526
  C      -7.077249     -3.196846      3.914664
  C      -3.765171      3.114819      7.739849
  C      -3.936688      1.732815      7.113267
  C      -2.694717      0.879012      7.290357
  O      -2.915660     -0.343223      6.561673
  C      -1.882828     -1.241242      6.561231
  O      -0.812823     -1.064052      7.140751
  N      -2.247505     -2.326762      5.835451
  C      -1.319984     -3.359649      5.447392
  C      -1.728032     -4.820564      5.771462
  C      -2.341355     -4.893851      7.183836
  C      -1.372576     -4.452422      8.292782
  C       0.056235     -5.018697      8.106822
  C       0.087874     -6.146342      7.073661
  C      -0.401167     -5.657557      5.706113
  H      -2.137850      2.625730      4.717265
  H      -0.767452      2.266047      3.643480
  H      -2.010188      1.031401      3.945668
  H      -2.303442      2.139028      1.667257
  H      -2.479697      3.705032      2.463397
  H      -4.679155      2.813472      1.852249
  H      -4.537539      2.874590      3.640329
  H      -4.626304     -1.332933      2.984561
  H      -4.753820     -1.612063      0.044796
  H      -5.293742     -2.842213      1.204617
  H      -3.236320     -3.596294     -1.115089
  H      -3.043943     -1.863458     -0.980746
  H      -0.943659     -3.060424     -1.804534
  H      -0.774057     -3.749662     -0.191887
  H       0.505372     -1.787296      0.061198
  H      -0.483642     -0.857170     -1.067243
  H      -2.083530     -0.275360      0.560361
  H      -0.662964     -0.402897      1.591305
  H      -1.266450     -2.847412      2.013000
  H      -2.420179     -1.701339      2.684508
  H      -9.082783      1.418631      9.254784
  H      -8.497367      0.669316     10.755477
  H     -10.241228      0.871572     10.485033
  H     -10.160508     -0.775178      8.584908
  H      -9.576668     -1.520576     10.080430
  H      -7.202117     -1.097525      9.362962
  H      -7.794397     -0.357129      7.858022
  H      -8.207864     -4.483303      7.045008
  H      -6.267186     -5.743309      6.192712
  H      -5.455815     -4.171758      5.959746
  H      -8.087889     -6.490262      4.425812
  H      -8.876783     -5.058313      5.045050
  H      -9.731624     -5.792968      2.741137
  H      -8.157331     -5.336997      2.091084
  H      -9.147691     -3.257366      1.807230
  H     -10.398372     -3.555921      3.014992
  H      -9.010064     -2.838489      4.829625
  H      -8.599222     -1.715977      3.541956
  H      -6.511587     -2.512362      4.557972
  H      -6.639222     -3.109198      2.910589
  H      -4.675902      3.718092      7.621579
  H      -2.934962      3.662878      7.267782
  H      -3.547572      3.044183      8.816507
  H      -4.798927      1.210251      7.557128
  H      -4.146261      1.824999      6.035822
  H      -2.508341      0.647671      8.351550
  H      -1.798907      1.385456      6.895309
  H      -3.116168     -2.264639      5.287206
  H      -0.376792     -3.136906      5.961491
  H      -1.121410     -3.308626      4.360975
  H      -3.245695     -4.268168      7.204838
  H      -2.668507     -5.928125      7.370183
  H      -1.329619     -3.355186      8.328340
  H      -1.785973     -4.778776      9.259204
  H       0.455111     -5.375294      9.068146
  H       0.735176     -4.216856      7.772733
  H      -0.541612     -6.983173      7.423404
  H       1.108021     -6.549834      6.974976
  H      -0.524462     -6.510736      5.024901
  H       0.379850     -5.028310      5.248266
  N      -4.100224     -2.946528      3.950023
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.718602291216
  N      -3.273976     -4.202355      1.520712
  C      -3.099798     -5.339318      0.615633
  C      -2.694167     -6.595581      1.368175
  N      -3.548474     -6.801693      2.541548
  C      -4.923410     -7.190444      2.221741
  C      -5.904533     -6.732464      3.291496
  N      -5.742507     -5.306109      3.610521
  Mo     -3.908203     -4.529069      3.405246
  N      -2.675916     -5.357041      4.756850
  C      -2.997732     -6.781882      4.953719
  C      -2.924648     -7.560141      3.635835
  H      -3.996244     -6.895682      5.411414
  H      -2.292758     -7.249576      5.658678
  H      -3.391994     -8.555071      3.744950
  H      -1.867291     -7.717576      3.381105
  H      -6.908395     -6.938789      2.892184
  H      -5.797284     -7.361820      4.196137
  H      -5.194472     -6.704056      1.273590
  H      -5.014661     -8.285339      2.077390
  H      -2.304091     -5.156511     -0.120577
  H      -4.020789     -5.524244      0.024667
  H      -1.669526     -6.458535      1.740448
  H      -2.699584     -7.468055      0.683937
  C      -1.901337      2.067570      3.840797
  C      -2.675235      2.586757      2.630438
  C      -4.180461      2.375444      2.728771
  O      -4.521335      0.976094      2.865197
  C      -4.522391      0.255440      1.697969
  O      -4.398610      0.750349      0.579699
  N      -4.695656     -1.059786      1.977279
  C      -4.533919     -2.090337      0.981536
  C      -3.128382     -2.824836      0.926287
  C      -2.692409     -2.830729     -0.568682
  C      -1.174132     -2.900338     -0.751372
  C      -0.528061     -1.590528     -0.253501
  C      -1.336570     -0.980733      0.911060
  C      -2.022267     -2.079525      1.723080
  C      -9.185261      0.729503      9.941280
  C      -9.264065     -0.655019      9.298621
  C      -7.965586     -1.012236      8.602528
  O      -8.116023     -2.332660      8.027480
  C      -7.048590     -2.753453      7.279678
  O      -6.033812     -2.095559      7.095315
  N      -7.293743     -4.003830      6.793391
  C      -6.398324     -4.672780      5.873127
  C      -6.854004     -4.660515      4.384646
  C      -8.195890     -5.412989      4.252140
  C      -8.873125     -5.132484      2.909870
  C      -9.321022     -3.653939      2.826850
  C      -8.540340     -2.777557      3.819504
  C      -7.072512     -3.196520      3.891574
  C      -3.855298      3.061687      7.841042
  C      -4.008606      1.687897      7.191910
  C      -2.759353      0.843447      7.363690
  O      -2.965058     -0.370189      6.617641
  C      -1.919646     -1.253432      6.599867
  O      -0.853157     -1.073876      7.185260
  N      -2.271191     -2.331442      5.856582
  C      -1.333829     -3.350538      5.456875
  C      -1.726159     -4.818604      5.768219
  C      -2.337192     -4.907671      7.181038
  C      -1.371504     -4.467014      8.293127
  C       0.063737     -5.013541      8.098135
  C       0.105505     -6.134394      7.058161
  C      -0.391872     -5.642344      5.694550
  H      -2.210874      2.585417      4.761763
  H      -0.820382      2.222506      3.715876
  H      -2.073329      0.992169      3.991215
  H      -2.316169      2.104033      1.708689
  H      -2.504367      3.669228      2.503857
  H      -4.693712      2.787971      1.848868
  H      -4.586389      2.838797      3.639793
  H      -4.653081     -1.364387      2.956802
  H      -4.745606     -1.622298      0.012520
  H      -5.295152     -2.865859      1.152919
  H      -3.219690     -3.612297     -1.132956
  H      -3.031929     -1.878925     -1.003940
  H      -0.922386     -3.076206     -1.808266
  H      -0.763313     -3.754734     -0.189848
  H       0.507720     -1.787715      0.064606
  H      -0.469990     -0.867767     -1.082237
  H      -2.093383     -0.281163      0.525133
  H      -0.679840     -0.390076      1.567661
  H      -1.272534     -2.834342      2.008039
  H      -2.436969     -1.687848      2.659637
  H      -8.982470      1.506887      9.189294
  H      -8.382595      0.774383     10.692680
  H     -10.128515      0.985766     10.442593
  H     -10.085330     -0.688010      8.564947
  H      -9.486533     -1.416840     10.062687
  H      -7.119463     -1.020815      9.308043
  H      -7.726153     -0.296358      7.801191
  H      -8.181375     -4.426495      7.042138
  H      -6.255226     -5.717526      6.196575
  H      -5.432317     -4.156365      5.939179
  H      -8.069716     -6.488015      4.439501
  H      -8.859503     -5.055089      5.055021
  H      -9.728940     -5.807724      2.762525
  H      -8.161091     -5.351182      2.097407
  H      -9.162323     -3.278954      1.803837
  H     -10.400554     -3.570294      3.026211
  H      -8.997127     -2.831067      4.820439
  H      -8.599510     -1.720902      3.517774
  H      -6.500909     -2.503585      4.520109
  H      -6.644634     -3.121182      2.881919
  H      -4.771530      3.657425      7.726732
  H      -3.028216      3.625629      7.382674
  H      -3.643500      2.976578      8.917912
  H      -4.868176      1.148786      7.621135
  H      -4.211630      1.794953      6.114423
  H      -2.577255      0.599223      8.422811
  H      -1.865897      1.363041      6.980916
  H      -3.142355     -2.270071      5.311983
  H      -0.391740     -3.124062      5.971451
  H      -1.137874     -3.286882      4.370470
  H      -3.246626     -4.289736      7.206955
  H      -2.655382     -5.945822      7.360934
  H      -1.341600     -3.369801      8.343196
  H      -1.779441     -4.810697      9.256002
  H       0.471257     -5.370226      9.055820
  H       0.730760     -4.200908      7.765985
  H      -0.514893     -6.979771      7.403524
  H       1.129528     -6.526702      6.954825
  H      -0.509805     -6.493167      5.009393
  H       0.382133     -5.004106      5.237223
  N      -4.088539     -2.946779      3.933483
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.718743807422
  N      -3.269872     -4.205615      1.515130
  C      -3.103285     -5.345204      0.611517
  C      -2.697262     -6.599932      1.365471
  N      -3.549462     -6.802821      2.540306
  C      -4.923484     -7.194972      2.221031
  C      -5.906470     -6.734505      3.287428
  N      -5.746403     -5.306692      3.601263
  Mo     -3.911739     -4.529376      3.398616
  N      -2.683237     -5.348721      4.757585
  C      -2.998651     -6.775627      4.953623
  C      -2.921824     -7.555163      3.637057
  H      -3.997045     -6.893951      5.410331
  H      -2.292650     -7.239629      5.659978
  H      -3.383871     -8.552328      3.749417
  H      -1.864030     -7.708149      3.381752
  H      -6.909845     -6.943832      2.888344
  H      -5.799014     -7.360331      4.194354
  H      -5.193753     -6.711357      1.271239
  H      -5.012907     -8.290443      2.079818
  H      -2.309050     -5.167064     -0.127346
  H      -4.026307     -5.528141      0.023259
  H      -1.671727     -6.462657      1.735020
  H      -2.704174     -7.473809      0.682867
  C      -1.953569      2.046041      3.869988
  C      -2.691936      2.560640      2.636077
  C      -4.199965      2.358940      2.698013
  O      -4.552474      0.962003      2.829472
  C      -4.534774      0.240711      1.662133
  O      -4.393094      0.735979      0.546491
  N      -4.715844     -1.074678      1.937665
  C      -4.530006     -2.101633      0.942252
  C      -3.121843     -2.832035      0.912110
  C      -2.666739     -2.850166     -0.577159
  C      -1.146930     -2.932969     -0.737931
  C      -0.499222     -1.622184     -0.244156
  C      -1.325671     -0.991447      0.896359
  C      -2.027094     -2.075661      1.714561
  C      -9.118811      0.763997      9.931931
  C      -9.214757     -0.624326      9.299942
  C      -7.930970     -0.989447      8.581154
  O      -8.095643     -2.312582      8.016466
  C      -7.036162     -2.744688      7.263496
  O      -6.019473     -2.093395      7.067517
  N      -7.294205     -3.994179      6.781498
  C      -6.406612     -4.674264      5.861873
  C      -6.860168     -4.661270      4.372872
  C      -8.201201     -5.414872      4.239920
  C      -8.882585     -5.129011      2.900697
  C      -9.333733     -3.651198      2.825450
  C      -8.546026     -2.776096      3.813660
  C      -7.078652     -3.198378      3.876786
  C      -3.883252      3.038639      7.946930
  C      -4.036479      1.673002      7.280292
  C      -2.772244      0.842237      7.404256
  O      -2.986287     -0.368228      6.656445
  C      -1.935524     -1.244313      6.612023
  O      -0.860412     -1.061963      7.180183
  N      -2.294333     -2.322195      5.870926
  C      -1.356019     -3.333311      5.454284
  C      -1.733596     -4.805519      5.764512
  C      -2.333691     -4.899915      7.182294
  C      -1.363256     -4.455154      8.288714
  C       0.075502     -4.986726      8.079678
  C       0.117761     -6.107757      7.040197
  C      -0.393602     -5.618982      5.680239
  H      -2.280765      2.575214      4.777506
  H      -0.868402      2.189192      3.771080
  H      -2.139644      0.974232      4.026497
  H      -2.312189      2.068698      1.727493
  H      -2.511796      3.641152      2.506086
  H      -4.689261      2.772505      1.805068
  H      -4.624550      2.827592      3.597927
  H      -4.676514     -1.377293      2.918491
  H      -4.720685     -1.628537     -0.028772
  H      -5.294014     -2.879658      1.090440
  H      -3.193046     -3.629659     -1.145003
  H      -2.992350     -1.897896     -1.021638
  H      -0.880509     -3.122632     -1.788686
  H      -0.751544     -3.784079     -0.160189
  H       0.528218     -1.823999      0.098241
  H      -0.417172     -0.910267     -1.080708
  H      -2.074199     -0.296143      0.488262
  H      -0.677539     -0.392790      1.553853
  H      -1.284334     -2.827798      2.023282
  H      -2.453782     -1.667348      2.638296
  H      -8.927462      1.535678      9.170902
  H      -8.301797      0.811204     10.667682
  H     -10.051546      1.026854     10.449425
  H     -10.050091     -0.659382      8.582611
  H      -9.424206     -1.380809     10.072790
  H      -7.071801     -0.996433      9.270678
  H      -7.704670     -0.278292      7.771689
  H      -8.186326     -4.406493      7.032293
  H      -6.274602     -5.719671      6.187300
  H      -5.435190     -4.168702      5.928986
  H      -8.073076     -6.490553      4.422617
  H      -8.863630     -5.061810      5.046264
  H      -9.737645     -5.804990      2.752013
  H      -8.172465     -5.341702      2.085049
  H      -9.184255     -3.273426      1.802024
  H     -10.411820     -3.570014      3.033892
  H      -8.996425     -2.829210      4.817528
  H      -8.604891     -1.719293      3.512358
  H      -6.501005     -2.504731      4.498711
  H      -6.657665     -3.127130      2.863652
  H      -4.809261      3.624771      7.865648
  H      -3.075623      3.620174      7.476553
  H      -3.642852      2.939665      9.016684
  H      -4.876051      1.114393      7.723890
  H      -4.270731      1.794282      6.210507
  H      -2.553998      0.592793      8.455355
  H      -1.897440      1.374592      6.997034
  H      -3.178911     -2.263410      5.349755
  H      -0.410115     -3.103975      5.960540
  H      -1.170334     -3.263070      4.366244
  H      -3.246237     -4.287348      7.214046
  H      -2.644090     -5.939814      7.364798
  H      -1.343239     -3.357912      8.346666
  H      -1.760926     -4.808782      9.252484
  H       0.496897     -5.337302      9.033591
  H       0.730151     -4.167301      7.739496
  H      -0.495607     -6.956677      7.389343
  H       1.143283     -6.493872      6.929336
  H      -0.511798     -6.471026      4.996565
  H       0.372585     -4.976424      5.215950
  N      -4.094984     -2.945181      3.919463
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.718849416886
  N      -3.260786     -4.212527      1.504676
  C      -3.103913     -5.356493      0.604470
  C      -2.697039     -6.609606      1.360430
  N      -3.544443     -6.806090      2.539843
  C      -4.919252     -7.200115      2.226217
  C      -5.900279     -6.733496      3.291535
  N      -5.738349     -5.304210      3.597824
  Mo     -3.902896     -4.528720      3.390464
  N      -2.675293     -5.343406      4.753338
  C      -2.988404     -6.770463      4.952137
  C      -2.912930     -7.553189      3.637786
  H      -3.985568     -6.889284      5.411559
  H      -2.280077     -7.232067      5.657862
  H      -3.372022     -8.551353      3.754524
  H      -1.855349     -7.704072      3.380361
  H      -6.904322     -6.943797      2.894695
  H      -5.792337     -7.355098      4.201443
  H      -5.191334     -6.721410      1.274464
  H      -5.008708     -8.296289      2.090909
  H      -2.313939     -5.184666     -0.140518
  H      -4.031539     -5.538500      0.022844
  H      -1.669146     -6.473471      1.723916
  H      -2.709501     -7.485849      0.680916
  C      -2.036559      2.007202      3.911125
  C      -2.754533      2.524567      2.666192
  C      -4.262868      2.318427      2.701240
  O      -4.611869      0.918986      2.814743
  C      -4.570054      0.207556      1.642016
  O      -4.415897      0.713276      0.532666
  N      -4.751349     -1.111073      1.903933
  C      -4.536605     -2.126613      0.902960
  C      -3.121229     -2.842207      0.892724
  C      -2.650442     -2.865135     -0.591170
  C      -1.128743     -2.951402     -0.731733
  C      -0.487135     -1.636760     -0.240169
  C      -1.333484     -0.992673      0.877674
  C      -2.042457     -2.068663      1.700808
  C      -9.009031      0.852896      9.892944
  C      -9.133747     -0.538081      9.271740
  C      -7.863342     -0.928241      8.542372
  O      -8.054304     -2.252256      7.988313
  C      -7.004340     -2.708707      7.236286
  O      -5.975633     -2.078087      7.035730
  N      -7.283959     -3.957077      6.764569
  C      -6.404752     -4.658540      5.853455
  C      -6.852442     -4.651078      4.363069
  C      -8.196839     -5.399183      4.232318
  C      -8.875826     -5.116873      2.891491
  C      -9.322182     -3.638122      2.810649
  C      -8.528054     -2.761195      3.792470
  C      -7.062976     -3.191392      3.856061
  C      -3.960338      2.977050      8.063124
  C      -4.090522      1.629506      7.356276
  C      -2.815067      0.813309      7.462008
  O      -3.014483     -0.384493      6.690131
  C      -1.958401     -1.252837      6.637490
  O      -0.885932     -1.069988      7.210379
  N      -2.305332     -2.322950      5.878929
  C      -1.357782     -3.323717      5.459091
  C      -1.726180     -4.800437      5.760267
  C      -2.323366     -4.906498      7.178640
  C      -1.353990     -4.463008      8.286767
  C       0.089146     -4.977806      8.068810
  C       0.137211     -6.095675      7.026351
  C      -0.381990     -5.606325      5.669294
  H      -2.377273      2.536025      4.814277
  H      -0.949562      2.148975      3.829916
  H      -2.227083      0.935503      4.063866
  H      -2.357992      2.036717      1.762498
  H      -2.574567      3.605894      2.542745
  H      -4.738301      2.737557      1.803536
  H      -4.704078      2.778387      3.597549
  H      -4.713441     -1.419618      2.882456
  H      -4.712897     -1.645139     -0.066681
  H      -5.295552     -2.913849      1.028055
  H      -3.171836     -3.644461     -1.163578
  H      -2.969151     -1.913079     -1.041471
  H      -0.848222     -3.150356     -1.777131
  H      -0.742733     -3.797918     -0.141030
  H       0.532964     -1.836717      0.123759
  H      -0.387802     -0.934176     -1.082346
  H      -2.078833     -0.306442      0.447982
  H      -0.697263     -0.382069      1.536036
  H      -1.300552     -2.812424      2.031450
  H      -2.484060     -1.649822      2.612913
  H      -8.812674      1.616024      9.124746
  H      -8.184049      0.891705     10.620162
  H      -9.932049      1.134704     10.417692
  H      -9.977208     -0.564711      8.563483
  H      -9.346603     -1.286063     10.051963
  H      -6.997252     -0.944092      9.223085
  H      -7.634364     -0.225905      7.725932
  H      -8.184277     -4.350956      7.015413
  H      -6.290759     -5.703448      6.187516
  H      -5.425304     -4.168734      5.920513
  H      -8.073867     -6.474362      4.419980
  H      -8.858358     -5.039971      5.036879
  H      -9.732907     -5.790642      2.744262
  H      -8.165229     -5.334834      2.077546
  H      -9.175063     -3.265861      1.784889
  H     -10.399303     -3.552561      3.022327
  H      -8.976980     -2.805769      4.797371
  H      -8.581370     -1.705922      3.485019
  H      -6.479731     -2.496214      4.471051
  H      -6.643737     -3.131483      2.841391
  H      -4.894445      3.551678      7.993891
  H      -3.159094      3.584263      7.614797
  H      -3.724097      2.850250      9.130809
  H      -4.923162      1.045822      7.780049
  H      -4.323018      1.777906      6.289581
  H      -2.593568      0.545436      8.507988
  H      -1.947199      1.365119      7.065909
  H      -3.186166     -2.264635      5.354166
  H      -0.416106     -3.091315      5.971496
  H      -1.167327     -3.244440      4.372770
  H      -3.239007     -4.298800      7.214711
  H      -2.628142     -5.948934      7.355997
  H      -1.344402     -3.366432      8.356599
  H      -1.745559     -4.830814      9.247754
  H       0.519892     -5.325160      9.019747
  H       0.732341     -4.150247      7.726390
  H      -0.469457     -6.949785      7.374485
  H       1.165094     -6.474150      6.911303
  H      -0.498241     -6.457445      4.984164
  H       0.378887     -4.958616      5.203306
  N      -4.086384     -2.941626      3.902448
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.718955215137
  N      -3.249896     -4.213299      1.503083
  C      -3.106201     -5.360571      0.604204
  C      -2.701584     -6.614542      1.359832
  N      -3.546691     -6.806645      2.541530
  C      -4.921143     -7.202247      2.229047
  C      -5.903365     -6.730343      3.290326
  N      -5.740620     -5.300251      3.591285
  Mo     -3.903117     -4.525835      3.387320
  N      -2.680781     -5.338025      4.755595
  C      -2.991763     -6.765646      4.954590
  C      -2.914286     -7.549819      3.641398
  H      -3.988694     -6.885900      5.414274
  H      -2.282442     -7.225701      5.660405
  H      -3.370705     -8.549091      3.760283
  H      -1.856355     -7.698458      3.384064
  H      -6.906886     -6.940470      2.891819
  H      -5.798862     -7.348959      4.202885
  H      -5.192014     -6.727815      1.274808
  H      -5.010371     -8.298992      2.098561
  H      -2.319672     -5.196128     -0.146294
  H      -4.038791     -5.537420      0.028294
  H      -1.671863     -6.481307      1.719391
  H      -2.718992     -7.491533      0.681414
  C      -2.126653      2.026785      3.923811
  C      -2.816833      2.523821      2.654957
  C      -4.324243      2.307344      2.656617
  O      -4.665626      0.905394      2.767447
  C      -4.595965      0.191136      1.597523
  O      -4.420148      0.695011      0.490520
  N      -4.777928     -1.128690      1.858566
  C      -4.529568     -2.141340      0.861827
  C      -3.110187     -2.846614      0.882898
  C      -2.613691     -2.878532     -0.591614
  C      -1.090325     -2.981394     -0.700240
  C      -0.447326     -1.667434     -0.208478
  C      -1.319182     -0.998481      0.874071
  C      -2.050428     -2.056576      1.701189
  C      -8.915385      0.891963      9.900876
  C      -9.069801     -0.496924      9.281649
  C      -7.819321     -0.900857      8.525842
  O      -8.036117     -2.221541      7.973681
  C      -6.996721     -2.693893      7.216998
  O      -5.957896     -2.080047      7.015827
  N      -7.293532     -3.939613      6.749140
  C      -6.418846     -4.653537      5.843732
  C      -6.858258     -4.646219      4.351151
  C      -8.201542     -5.395988      4.217318
  C      -8.876294     -5.116748      2.874241
  C      -9.328687     -3.639937      2.794439
  C      -8.534485     -2.760108      3.774333
  C      -7.068966     -3.189298      3.838473
  C      -3.985019      2.929972      8.169185
  C      -4.102644      1.604370      7.420120
  C      -2.815985      0.802226      7.490295
  O      -3.013631     -0.382267      6.697691
  C      -1.961956     -1.254280      6.642049
  O      -0.890225     -1.079570      7.218703
  N      -2.309177     -2.318524      5.874692
  C      -1.359923     -3.319377      5.458050
  C      -1.728383     -4.796445      5.759139
  C      -2.320840     -4.903595      7.179691
  C      -1.348143     -4.460242      8.285234
  C       0.096650     -4.965422      8.057299
  C       0.142324     -6.087363      7.019384
  C      -0.384822     -5.603010      5.663428
  H      -2.487363      2.571052      4.810373
  H      -1.037853      2.167273      3.865110
  H      -2.321206      0.958181      4.090919
  H      -2.395380      2.027805      1.766905
  H      -2.640414      3.604605      2.522234
  H      -4.782478      2.718910      1.746674
  H      -4.788601      2.768242      3.540534
  H      -4.738136     -1.431778      2.838432
  H      -4.685054     -1.656936     -0.110011
  H      -5.285577     -2.934860      0.965614
  H      -3.132862     -3.652991     -1.172686
  H      -2.914106     -1.923795     -1.049209
  H      -0.789553     -3.194277     -1.737252
  H      -0.725593     -3.825094     -0.092222
  H       0.558657     -1.873608      0.189399
  H      -0.314085     -0.978220     -1.056834
  H      -2.051946     -0.319524      0.411810
  H      -0.697108     -0.376413      1.534996
  H      -1.317422     -2.793353      2.065584
  H      -2.511482     -1.619096      2.594675
  H      -8.725001      1.653094      9.129169
  H      -8.075349      0.919900     10.611186
  H      -9.823932      1.185052     10.444345
  H      -9.928376     -0.512966      8.591390
  H      -9.274541     -1.243253     10.065745
  H      -6.939672     -0.927283      9.188430
  H      -7.599116     -0.199670      7.705982
  H      -8.199932     -4.320734      6.997818
  H      -6.320001     -5.699184      6.180760
  H      -5.433127     -4.176833      5.915440
  H      -8.077872     -6.470698      4.406740
  H      -8.865899     -5.036964      5.019735
  H      -9.729977     -5.793947      2.722700
  H      -8.160888     -5.331025      2.063313
  H      -9.187312     -3.267194      1.768037
  H     -10.405436     -3.559225      3.010294
  H      -8.982849     -2.803143      4.779522
  H      -8.588408     -1.705437      3.464966
  H      -6.485361     -2.491464      4.450014
  H      -6.650980     -3.134620      2.823023
  H      -4.926809      3.494354      8.123332
  H      -3.194292      3.562346      7.737038
  H      -3.741255      2.771601      9.230961
  H      -4.923029      0.995612      7.832266
  H      -4.347481      1.783148      6.360806
  H      -2.576027      0.516888      8.527504
  H      -1.960424      1.371960      7.092708
  H      -3.186599     -2.255357      5.347000
  H      -0.421295     -3.087021      5.975966
  H      -1.162848     -3.238907      4.373456
  H      -3.236619     -4.295994      7.218511
  H      -2.624814     -5.946018      7.357662
  H      -1.343997     -3.364073      8.361371
  H      -1.732911     -4.835757      9.246119
  H       0.538643     -5.304298      9.006198
  H       0.730262     -4.134716      7.704345
  H      -0.461810     -6.940836      7.373259
  H       1.170124     -6.464784      6.900424
  H      -0.505493     -6.456440      4.982026
  H       0.373249     -4.956929      5.190493
  N      -4.087745     -2.936989      3.893141
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.719056319262
  N      -3.245239     -4.218032      1.494900
  C      -3.114042     -5.371045      0.601166
  C      -2.708697     -6.622325      1.360926
  N      -3.550526     -6.807965      2.546299
  C      -4.924141     -7.209055      2.238070
  C      -5.907814     -6.728907      3.293862
  N      -5.747041     -5.296468      3.583692
  Mo     -3.909358     -4.520679      3.377879
  N      -2.689636     -5.322796      4.752436
  C      -2.995530     -6.750350      4.959302
  C      -2.915422     -7.541739      3.650398
  H      -3.991563     -6.871867      5.420676
  H      -2.283438     -7.204177      5.666243
  H      -3.368092     -8.541957      3.776004
  H      -1.857096     -7.688136      3.393206
  H      -6.910336     -6.942346      2.894411
  H      -5.805778     -7.340552      4.211616
  H      -5.195534     -6.744596      1.279078
  H      -5.011441     -8.307153      2.118018
  H      -2.332514     -5.215080     -0.156023
  H      -4.051604     -5.546156      0.032984
  H      -1.677492     -6.488043      1.715798
  H      -2.729188     -7.502638      0.687017
  C      -2.174972      1.984876      3.963400
  C      -2.832655      2.484243      2.678220
  C      -4.341127      2.275557      2.645000
  O      -4.690519      0.874318      2.740935
  C      -4.604039      0.166353      1.568879
  O      -4.406333      0.674442      0.467640
  N      -4.796737     -1.154662      1.821188
  C      -4.528298     -2.160017      0.822070
  C      -3.106459     -2.856026      0.865643
  C      -2.592497     -2.898910     -0.601496
  C      -1.068696     -3.016189     -0.687406
  C      -0.421163     -1.703029     -0.197512
  C      -1.310316     -1.009956      0.854970
  C      -2.061237     -2.049117      1.687913
  C      -8.886123      0.906624      9.896085
  C      -9.050162     -0.484389      9.284153
  C      -7.812678     -0.888926      8.507599
  O      -8.036844     -2.211190      7.961858
  C      -6.999815     -2.691897      7.207089
  O      -5.960549     -2.081157      6.997984
  N      -7.302807     -3.935834      6.739344
  C      -6.428908     -4.649984      5.833504
  C      -6.865617     -4.641435      4.340321
  C      -8.209702     -5.389825      4.204973
  C      -8.879339     -5.113197      2.859159
  C      -9.334047     -3.637154      2.779586
  C      -8.539032     -2.755745      3.758113
  C      -7.073809     -3.185924      3.824522
  C      -3.975411      2.897706      8.295184
  C      -4.093282      1.600021      7.499180
  C      -2.794782      0.814599      7.509294
  O      -3.000952     -0.352483      6.692771
  C      -1.959572     -1.234919      6.630097
  O      -0.884615     -1.073516      7.204810
  N      -2.317954     -2.293429      5.858771
  C      -1.371935     -3.296816      5.440751
  C      -1.734592     -4.773421      5.749225
  C      -2.318952     -4.879501      7.173176
  C      -1.342814     -4.427300      8.272486
  C       0.104933     -4.918711      8.035095
  C       0.151855     -6.047299      7.004499
  C      -0.387373     -5.574319      5.649274
  H      -2.547136      2.539030      4.839467
  H      -1.083478      2.111094      3.927253
  H      -2.386934      0.919666      4.132185
  H      -2.392921      1.985174      1.800745
  H      -2.647334      3.563890      2.548287
  H      -4.776979      2.693506      1.727113
  H      -4.823294      2.734015      3.520498
  H      -4.754708     -1.459438      2.799992
  H      -4.669303     -1.669276     -0.148836
  H      -5.282531     -2.957258      0.909049
  H      -3.111655     -3.670211     -1.186746
  H      -2.878466     -1.943145     -1.065806
  H      -0.754921     -3.241241     -1.717994
  H      -0.719911     -3.857462     -0.066766
  H       0.572028     -1.915686      0.227983
  H      -0.258932     -1.026299     -1.050862
  H      -2.030638     -0.336948      0.364762
  H      -0.698503     -0.377332      1.515804
  H      -1.336837     -2.777953      2.084454
  H      -2.537192     -1.591682      2.563419
  H      -8.709311      1.665164      9.118713
  H      -8.034120      0.937364     10.591830
  H      -9.785347      1.201300     10.453916
  H      -9.921146     -0.503349      8.609718
  H      -9.239749     -1.228477     10.074186
  H      -6.921288     -0.912201      9.154425
  H      -7.607955     -0.189040      7.682510
  H      -8.209406     -4.315545      6.988510
  H      -6.333968     -5.696592      6.169020
  H      -5.441472     -4.176847      5.907881
  H      -8.088279     -6.464077      4.398028
  H      -8.875734     -5.027450      5.004331
  H      -9.731222     -5.791687      2.703763
  H      -8.159711     -5.326501      2.051572
  H      -9.197206     -3.264394      1.752637
  H     -10.410203     -3.558961      2.999148
  H      -8.988190     -2.796569      4.762942
  H      -8.591682     -1.701680      3.446783
  H      -6.490414     -2.487600      4.435731
  H      -6.654802     -3.134562      2.809325
  H      -4.925087      3.450574      8.291415
  H      -3.202613      3.557103      7.870611
  H      -3.706088      2.702008      9.344368
  H      -4.893993      0.964307      7.909241
  H      -4.368727      1.814631      6.454134
  H      -2.518555      0.507276      8.530839
  H      -1.959578      1.406226      7.100172
  H      -3.196094     -2.224281      5.332905
  H      -0.432210     -3.059957      5.954675
  H      -1.178881     -3.219790      4.355485
  H      -3.238135     -4.276950      7.215138
  H      -2.616109     -5.923094      7.354845
  H      -1.347890     -3.331285      8.347822
  H      -1.717381     -4.806087      9.235990
  H       0.559507     -5.245163      8.982332
  H       0.725683     -4.083858      7.669465
  H      -0.444679     -6.902189      7.367736
  H       1.181184     -6.419026      6.881151
  H      -0.509041     -6.432241      4.973682
  H       0.363734     -4.926682      5.167402
  N      -4.096326     -2.929178      3.873425
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.719141611997
  N      -3.234634     -4.227068      1.483922
  C      -3.119348     -5.385713      0.595415
  C      -2.719746     -6.636217      1.359168
  N      -3.558713     -6.811566      2.548081
  C      -4.934298     -7.210328      2.245633
  C      -5.914624     -6.718130      3.298954
  N      -5.747923     -5.284322      3.578172
  Mo     -3.906668     -4.516812      3.367080
  N      -2.692938     -5.316982      4.746687
  C      -3.000374     -6.743159      4.960129
  C      -2.923720     -7.541042      3.654779
  H      -3.995412     -6.860910      5.424385
  H      -2.287048     -7.195215      5.666838
  H      -3.378055     -8.539825      3.785999
  H      -1.865872     -7.690636      3.397184
  H      -6.918221     -6.929993      2.901292
  H      -5.815262     -7.323499      4.221065
  H      -5.205916     -6.753472      1.282990
  H      -5.025393     -8.309146      2.135156
  H      -2.341395     -5.241066     -0.167474
  H      -4.061819     -5.555275      0.033858
  H      -1.686519     -6.506621      1.709830
  H      -2.747938     -7.519334      0.689363
  C      -2.279861      1.991423      3.982686
  C      -2.900470      2.483666      2.676681
  C      -4.404775      2.259112      2.596370
  O      -4.741700      0.853986      2.681715
  C      -4.615249      0.147385      1.513086
  O      -4.392036      0.656855      0.417585
  N      -4.811551     -1.174873      1.759918
  C      -4.510415     -2.178534      0.766963
  C      -3.087692     -2.870219      0.845932
  C      -2.545485     -2.928079     -0.609937
  C      -1.021880     -3.063532     -0.664137
  C      -0.368248     -1.754785     -0.169812
  C      -1.275329     -1.036469      0.849351
  C      -2.058801     -2.052808      1.680113
  C      -8.846315      0.920140      9.916976
  C      -9.016860     -0.469615      9.303947
  C      -7.788974     -0.870899      8.510772
  O      -8.019128     -2.191541      7.963006
  C      -6.984607     -2.676606      7.207686
  O      -5.942043     -2.071137      6.999689
  N      -7.294609     -3.917220      6.735839
  C      -6.423348     -4.633324      5.828371
  C      -6.861519     -4.621974      4.335438
  C      -8.210836     -5.361802      4.201474
  C      -8.878893     -5.080726      2.855622
  C      -9.326535     -3.602399      2.778460
  C      -8.523061     -2.725162      3.753942
  C      -7.060793     -3.165340      3.818999
  C      -4.003485      2.842387      8.399610
  C      -4.112891      1.569647      7.563098
  C      -2.802091      0.805548      7.529303
  O      -3.004797     -0.347737      6.691459
  C      -1.965066     -1.231388      6.624687
  O      -0.890069     -1.074605      7.201253
  N      -2.323661     -2.285361      5.847103
  C      -1.377223     -3.287301      5.424808
  C      -1.734412     -4.763456      5.738624
  C      -2.312622     -4.868944      7.165040
  C      -1.333176     -4.414894      8.261061
  C       0.115789     -4.897787      8.015426
  C       0.162550     -6.028800      6.987333
  C      -0.385471     -5.561212      5.633757
  H      -2.682444      2.545810      4.844841
  H      -1.188624      2.123977      3.980280
  H      -2.491219      0.925679      4.148113
  H      -2.428249      1.988803      1.813870
  H      -2.721386      3.564975      2.551428
  H      -4.816848      2.672509      1.665535
  H      -4.918744      2.711528      3.456780
  H      -4.783539     -1.477595      2.740478
  H      -4.628676     -1.687183     -0.206617
  H      -5.263523     -2.978552      0.835581
  H      -3.062121     -3.696670     -1.200841
  H      -2.811681     -1.972125     -1.085313
  H      -0.690204     -3.299305     -1.686675
  H      -0.695149     -3.904786     -0.031514
  H       0.608585     -1.978196      0.286636
  H      -0.171174     -1.089443     -1.024571
  H      -1.975197     -0.363366      0.330290
  H      -0.673326     -0.399785      1.515083
  H      -1.351469     -2.777219      2.114331
  H      -2.554333     -1.572991      2.532371
  H      -8.679515      1.680524      9.139249
  H      -7.985907      0.949848     10.602378
  H      -9.738852      1.213173     10.486244
  H      -9.896605     -0.487678      8.641017
  H      -9.195514     -1.215630     10.094615
  H      -6.889246     -0.895430      9.145915
  H      -7.595325     -0.167982      7.685433
  H      -8.201882     -4.294728      6.985320
  H      -6.333154     -5.680978      6.162046
  H      -5.433873     -4.164704      5.903117
  H      -8.096726     -6.436735      4.395612
  H      -8.873626     -4.994012      5.000910
  H      -9.733799     -5.754905      2.698447
  H      -8.159631     -5.296429      2.048456
  H      -9.193654     -3.229775      1.751013
  H     -10.401078     -3.519581      3.003893
  H      -8.970837     -2.761301      4.759497
  H      -8.568795     -1.671216      3.441189
  H      -6.472423     -2.470546      4.429548
  H      -6.642283     -3.118063      2.803354
  H      -4.961435      3.380123      8.426918
  H      -3.246781      3.527615      7.987525
  H      -3.716631      2.615794      9.437704
  H      -4.896415      0.908225      7.965635
  H      -4.409444      1.813517      6.530410
  H      -2.499545      0.480814      8.537743
  H      -1.985186      1.420344      7.116687
  H      -3.201920     -2.215839      5.319751
  H      -0.434677     -3.045921      5.931359
  H      -1.192957     -3.212401      4.337853
  H      -3.232907     -4.268317      7.210542
  H      -2.607265     -5.912993      7.347463
  H      -1.343038     -3.319232      8.338687
  H      -1.700477     -4.798349      9.225430
  H       0.578894     -5.218134      8.960479
  H       0.728123     -4.059965      7.642811
  H      -0.428375     -6.885368      7.355834
  H       1.192813     -6.396427      6.859529
  H      -0.508762     -6.421178      4.961074
  H       0.360772     -4.912160      5.146246
  N      -4.086851     -2.921873      3.853286
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.719227888808
  N      -3.226344     -4.232086      1.465035
  C      -3.124298     -5.397526      0.584316
  C      -2.726039     -6.643699      1.354927
  N      -3.561343     -6.808385      2.547711
  C      -4.938220     -7.208451      2.252464
  C      -5.915420     -6.704848      3.303429
  N      -5.746393     -5.268713      3.569410
  Mo     -3.903917     -4.506071      3.349275
  N      -2.697242     -5.299124      4.738135
  C      -3.000581     -6.724828      4.958762
  C      -2.923961     -7.530224      3.657725
  H      -3.994240     -6.841980      5.425707
  H      -2.284501     -7.171874      5.665920
  H      -3.376481     -8.528978      3.795216
  H      -1.865879     -7.679459      3.400888
  H      -6.920092     -6.918878      2.909559
  H      -5.815494     -7.301603      4.230713
  H      -5.211970     -6.761873      1.285553
  H      -5.030511     -8.308347      2.153972
  H      -2.350879     -5.263497     -0.184760
  H      -4.071172     -5.566298      0.030279
  H      -1.691358     -6.515008      1.701409
  H      -2.759463     -7.531149      0.691197
  C      -2.259877      1.943464      3.958449
  C      -2.851114      2.454850      2.646494
  C      -4.357164      2.255120      2.541183
  O      -4.718052      0.855771      2.621256
  C      -4.590244      0.145542      1.455816
  O      -4.346424      0.647571      0.361670
  N      -4.801334     -1.173930      1.706994
  C      -4.496308     -2.185609      0.722435
  C      -3.075690     -2.880392      0.815828
  C      -2.531197     -2.955445     -0.638113
  C      -1.009817     -3.107295     -0.690658
  C      -0.340903     -1.803850     -0.201411
  C      -1.243800     -1.063268      0.805234
  C      -2.046813     -2.056155      1.644227
  C      -8.834063      0.863038     10.007476
  C      -8.998843     -0.518532      9.374706
  C      -7.776929     -0.895558      8.560987
  O      -8.002476     -2.208617      7.992936
  C      -6.969706     -2.677715      7.225571
  O      -5.928483     -2.067266      7.025877
  N      -7.275342     -3.914958      6.741466
  C      -6.404024     -4.620299      5.824701
  C      -6.852332     -4.602920      4.334423
  C      -8.205826     -5.336230      4.204708
  C      -8.877360     -5.047149      2.861744
  C      -9.319654     -3.566952      2.791472
  C      -8.508154     -2.695630      3.765246
  C      -7.047886     -3.142527      3.824957
  C      -4.081626      2.818289      8.459205
  C      -4.172951      1.568071      7.587100
  C      -2.856377      0.814424      7.548574
  O      -3.041558     -0.324315      6.686434
  C      -2.004192     -1.212204      6.634350
  O      -0.939789     -1.063393      7.233039
  N      -2.350916     -2.258092      5.841064
  C      -1.399573     -3.257863      5.422239
  C      -1.748141     -4.735735      5.735527
  C      -2.333753     -4.845119      7.158364
  C      -1.363192     -4.389354      8.261858
  C       0.090163     -4.861328      8.022279
  C       0.149828     -5.990980      6.993224
  C      -0.394467     -5.526409      5.637214
  H      -2.666784      2.498354      4.817858
  H      -1.166813      2.056812      3.974179
  H      -2.492288      0.880572      4.112210
  H      -2.373261      1.957869      1.787918
  H      -2.652560      3.533853      2.530975
  H      -4.747560      2.675816      1.604304
  H      -4.877877      2.714247      3.394095
  H      -4.778146     -1.470603      2.689949
  H      -4.606887     -1.701007     -0.255422
  H      -5.252690     -2.982141      0.793648
  H      -3.055540     -3.722895     -1.223335
  H      -2.787003     -2.000996     -1.122014
  H      -0.681111     -3.350155     -1.712435
  H      -0.691495     -3.950314     -0.055881
  H       0.628757     -2.038834      0.264812
  H      -0.127073     -1.147244     -1.059015
  H      -1.931418     -0.385988      0.275759
  H      -0.637615     -0.426545      1.467060
  H      -1.352117     -2.777583      2.103006
  H      -2.546851     -1.552490      2.479805
  H      -8.683404      1.636990      9.239819
  H      -7.966206      0.890419     10.683587
  H      -9.722795      1.138741     10.591242
  H      -9.886180     -0.534406      8.722122
  H      -9.161501     -1.278158     10.155645
  H      -6.869470     -0.922918      9.184819
  H      -7.599153     -0.177149      7.745267
  H      -8.177597     -4.302105      6.994281
  H      -6.305142     -5.669302      6.151214
  H      -5.417798     -4.145075      5.896194
  H      -8.096335     -6.412214      4.396385
  H      -8.863204     -4.966084      5.007414
  H      -9.735047     -5.717569      2.703989
  H      -8.161198     -5.262117      2.051848
  H      -9.191617     -3.191504      1.764497
  H     -10.392464     -3.481105      3.023728
  H      -8.952730     -2.731369      4.772262
  H      -8.549928     -1.640917      3.454443
  H      -6.456056     -2.452773      4.437966
  H      -6.630777     -3.092323      2.808804
  H      -5.043109      3.349679      8.490008
  H      -3.323988      3.518302      8.075270
  H      -3.805599      2.564148      9.493803
  H      -4.956178      0.891141      7.963488
  H      -4.460184      1.838663      6.558501
  H      -2.557713      0.472037      8.552037
  H      -2.041951      1.444633      7.153984
  H      -3.221296     -2.185341      5.299106
  H      -0.457920     -3.010039      5.927266
  H      -1.218369     -3.184316      4.334554
  H      -3.257105     -4.249320      7.200030
  H      -2.624578     -5.890906      7.336290
  H      -1.380166     -3.294130      8.343081
  H      -1.732460     -4.779666      9.222657
  H       0.551188     -5.179222      8.969012
  H       0.697633     -4.018558      7.653273
  H      -0.436506     -6.852118      7.358471
  H       1.183313     -6.351192      6.870174
  H      -0.511067     -6.387304      4.964339
  H       0.350203     -4.873294      5.152913
  N      -4.080639     -2.907656      3.823860
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.719280946968
  N      -3.214440     -4.237806      1.458224
  C      -3.123771     -5.408784      0.583635
  C      -2.728489     -6.652226      1.359170
  N      -3.561048     -6.806177      2.554995
  C      -4.940717     -7.200670      2.265622
  C      -5.913068     -6.686230      3.315899
  N      -5.735666     -5.249839      3.575097
  Mo     -3.889647     -4.497428      3.346110
  N      -2.684610     -5.290876      4.737160
  C      -2.993118     -6.714542      4.963665
  C      -2.923476     -7.525661      3.666295
  H      -3.985994     -6.825411      5.433604
  H      -2.277376     -7.161945      5.670989
  H      -3.379247     -8.522170      3.809247
  H      -1.866527     -7.679642      3.407830
  H      -6.919832     -6.895878      2.924611
  H      -5.815478     -7.279105      4.245752
  H      -5.214668     -6.758422      1.296794
  H      -5.038753     -8.300638      2.173906
  H      -2.353896     -5.283805     -0.190771
  H      -4.074788     -5.576251      0.035756
  H      -1.692147     -6.527198      1.702027
  H      -2.768627     -7.542794      0.699866
  C      -2.296427      1.911987      3.946286
  C      -2.865714      2.430235      2.627288
  C      -4.370759      2.237392      2.498930
  O      -4.739704      0.840269      2.579756
  C      -4.601621      0.124875      1.418947
  O      -4.350898      0.622121      0.324362
  N      -4.814793     -1.193673      1.673890
  C      -4.499784     -2.208227      0.695709
  C      -3.074016     -2.890615      0.796722
  C      -2.529944     -2.971946     -0.657214
  C      -1.008317     -3.117644     -0.711223
  C      -0.344492     -1.809141     -0.229008
  C      -1.250871     -1.064788      0.771566
  C      -2.052327     -2.051788      1.618497
  C      -8.871216      0.869555     10.007712
  C      -9.024244     -0.513263      9.374652
  C      -7.795232     -0.883782      8.568946
  O      -8.010572     -2.197219      7.998396
  C      -6.970251     -2.660240      7.238072
  O      -5.932252     -2.042719      7.043422
  N      -7.269257     -3.896417      6.746815
  C      -6.393039     -4.597099      5.831037
  C      -6.838601     -4.577519      4.339912
  C      -8.194318     -5.305958      4.207522
  C      -8.858901     -5.016697      2.861182
  C      -9.297312     -3.535744      2.787322
  C      -8.488213     -2.665774      3.764181
  C      -7.029279     -3.115816      3.831251
  C      -4.100928      2.767350      8.543786
  C      -4.175215      1.540929      7.636201
  C      -2.852729      0.798633      7.587070
  O      -3.025199     -0.322366      6.699732
  C      -1.988236     -1.211248      6.645364
  O      -0.929555     -1.072478      7.256371
  N      -2.331237     -2.249727      5.841422
  C      -1.381440     -3.251734      5.422541
  C      -1.733953     -4.729184      5.735002
  C      -2.321018     -4.836050      7.157660
  C      -1.349250     -4.387927      8.262996
  C       0.102427     -4.865272      8.022602
  C       0.157950     -5.993739      6.992211
  C      -0.383546     -5.525171      5.636506
  H      -2.715560      2.463020      4.802221
  H      -1.203349      2.022694      3.979334
  H      -2.533672      0.849073      4.090880
  H      -2.377219      1.933755      1.774352
  H      -2.661030      3.508686      2.517731
  H      -4.744252      2.656256      1.554252
  H      -4.902809      2.702197      3.341728
  H      -4.795926     -1.486299      2.657860
  H      -4.610210     -1.729759     -0.285195
  H      -5.250613     -3.009963      0.768433
  H      -3.052350     -3.744617     -1.237474
  H      -2.789728     -2.021254     -1.147268
  H      -0.680264     -3.362962     -1.732655
  H      -0.685008     -3.956778     -0.073792
  H       0.625255     -2.038369      0.240177
  H      -0.131184     -1.156872     -1.089969
  H      -1.940763     -0.392590      0.238619
  H      -0.646936     -0.421602      1.429139
  H      -1.356853     -2.764185      2.089407
  H      -2.558715     -1.538231      2.444099
  H      -8.720419      1.644126      9.240544
  H      -8.007744      0.902473     10.689257
  H      -9.765230      1.140239     10.585848
  H      -9.907318     -0.534454      8.716389
  H      -9.187809     -1.273354     10.155060
  H      -6.891716     -0.907294      9.198331
  H      -7.615689     -0.164176      7.754660
  H      -8.170394     -4.288681      6.996638
  H      -6.291813     -5.646285      6.155898
  H      -5.408752     -4.118694      5.905524
  H      -8.089630     -6.381879      4.401972
  H      -8.853116     -4.930894      5.006963
  H      -9.717347     -5.685377      2.699727
  H      -8.138908     -5.233834      2.055126
  H      -9.163600     -3.161592      1.760522
  H     -10.371089     -3.447046      3.014673
  H      -8.937572     -2.699455      4.769273
  H      -8.525767     -1.611204      3.452100
  H      -6.439666     -2.427673      4.448094
  H      -6.606542     -3.064772      2.817544
  H      -5.066385      3.291115      8.580398
  H      -3.344665      3.483091      8.187243
  H      -3.832954      2.485807      9.573576
  H      -4.955677      0.847533      7.987213
  H      -4.456315      1.838114      6.613206
  H      -2.555731      0.436085      8.583823
  H      -2.041722      1.443821      7.209832
  H      -3.197455     -2.172241      5.294863
  H      -0.438676     -3.007947      5.927420
  H      -1.201198     -3.177871      4.334741
  H      -3.240850     -4.234930      7.199253
  H      -2.618025     -5.880325      7.334659
  H      -1.361441     -3.292811      8.348395
  H      -1.720841     -4.780798      9.222025
  H       0.562238     -5.186429      8.968975
  H       0.713269     -4.024248      7.654687
  H      -0.432236     -6.852885      7.355870
  H       1.190053     -6.358020      6.869188
  H      -0.503279     -6.384871      4.962880
  H       0.364301     -4.875076      5.153107
  N      -4.055023     -2.894889      3.810853
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.719313391723
  N      -3.217337     -4.236178      1.459408
  C      -3.119808     -5.406651      0.585197
  C      -2.723648     -6.648675      1.362529
  N      -3.558730     -6.803461      2.556715
  C      -4.937424     -7.198967      2.264726
  C      -5.912489     -6.686533      3.313375
  N      -5.736744     -5.250288      3.575072
  Mo     -3.891718     -4.495536      3.347644
  N      -2.686251     -5.287878      4.740061
  C      -2.993686     -6.711794      4.966445
  C      -2.922157     -7.522428      3.669098
  H      -3.986972     -6.823590      5.435660
  H      -2.278327     -7.158587      5.674565
  H      -3.377006     -8.519434      3.811418
  H      -1.864760     -7.675200      3.411896
  H      -6.918097     -6.896251      2.919426
  H      -5.816602     -7.280614      4.242746
  H      -5.209936     -6.756124      1.295862
  H      -5.034328     -8.298919      2.171977
  H      -2.347277     -5.278710     -0.186386
  H      -4.068165     -5.577564      0.033689
  H      -1.688497     -6.521530      1.708123
  H      -2.760196     -7.539672      0.703462
  C      -2.279961      1.902482      3.933552
  C      -2.842534      2.426263      2.613751
  C      -4.348967      2.246451      2.482690
  O      -4.730564      0.853375      2.572861
  C      -4.597326      0.129615      1.416416
  O      -4.349583      0.619704      0.317880
  N      -4.812950     -1.186979      1.678762
  C      -4.505181     -2.206900      0.704231
  C      -3.078761     -2.889088      0.797990
  C      -2.541081     -2.969610     -0.658605
  C      -1.019593     -3.112422     -0.721009
  C      -0.355931     -1.803216     -0.240997
  C      -1.256698     -1.063123      0.767526
  C      -2.052882     -2.053351      1.616496
  C      -8.856245      0.859558     10.019745
  C      -9.013914     -0.520227      9.381146
  C      -7.781698     -0.896722      8.583188
  O      -8.002008     -2.206550      8.006551
  C      -6.963631     -2.669433      7.243323
  O      -5.924130     -2.054202      7.049601
  N      -7.265741     -3.903486      6.749466
  C      -6.392705     -4.604651      5.831812
  C      -6.839732     -4.579928      4.341730
  C      -8.197417     -5.303866      4.206536
  C      -8.856500     -5.012718      2.858232
  C      -9.290007     -3.530494      2.783350
  C      -8.484642     -2.664299      3.766768
  C      -7.026493     -3.115903      3.839336
  C      -4.129688      2.762215      8.536379
  C      -4.190980      1.540442      7.621280
  C      -2.868838      0.796790      7.587669
  O      -3.031266     -0.320232      6.693886
  C      -1.993021     -1.208178      6.645196
  O      -0.937942     -1.068508      7.261749
  N      -2.330880     -2.246294      5.839174
  C      -1.381036     -3.249293      5.424083
  C      -1.736548     -4.726002      5.738962
  C      -2.326097     -4.828814      7.161139
  C      -1.354845     -4.382361      8.267460
  C       0.095372     -4.866224      8.031201
  C       0.149442     -5.994620      7.000821
  C      -0.387481     -5.524115      5.643978
  H      -2.701277      2.450989      4.790088
  H      -1.186650      2.010257      3.971016
  H      -2.520238      0.839660      4.073372
  H      -2.356343      1.926140      1.761487
  H      -2.629145      3.503123      2.505236
  H      -4.715831      2.661399      1.533709
  H      -4.878933      2.722906      3.320188
  H      -4.795170     -1.475659      2.663365
  H      -4.621884     -1.733816     -0.278471
  H      -5.255548     -3.008313      0.785195
  H      -3.064904     -3.743954     -1.235676
  H      -2.804609     -2.019692     -1.148235
  H      -0.697021     -3.355165     -1.744856
  H      -0.691028     -3.952008     -0.086916
  H       0.618074     -2.030527      0.220119
  H      -0.150819     -1.148837     -1.102349
  H      -1.950638     -0.388418      0.242843
  H      -0.648274     -0.422779      1.423963
  H      -1.354883     -2.768075      2.079715
  H      -2.555450     -1.541925      2.445909
  H      -8.695500      1.635672      9.256240
  H      -7.997204      0.884837     10.707087
  H      -9.752361      1.133852     10.592875
  H      -9.892157     -0.533435      8.716156
  H      -9.188577     -1.281601     10.157977
  H      -6.882983     -0.928972      9.219111
  H      -7.591102     -0.175732      7.772673
  H      -8.166902     -4.294530      7.000893
  H      -6.291896     -5.654329      6.155036
  H      -5.407610     -4.127272      5.904955
  H      -8.097202     -6.379814      4.401618
  H      -8.857238     -4.925788      5.003660
  H      -9.716388     -5.678866      2.693955
  H      -8.134193     -5.231725      2.054587
  H      -9.147932     -3.155593      1.757946
  H     -10.365025     -3.438557      3.003421
  H      -8.938763     -2.700194      4.769671
  H      -8.519240     -1.608865      3.457390
  H      -6.439350     -2.431100      4.462487
  H      -6.598603     -3.059639      2.828252
  H      -5.094830      3.287189      8.559766
  H      -3.366505      3.478829      8.196349
  H      -3.879491      2.475048      9.569160
  H      -4.977476      0.845916      7.955808
  H      -4.455095      1.843225      6.595364
  H      -2.586432      0.429355      8.586997
  H      -2.051869      1.442280      7.224296
  H      -3.194656     -2.169496      5.290166
  H      -0.438515     -3.007074      5.930175
  H      -1.199276     -3.176991      4.336559
  H      -3.243845     -4.224362      7.200271
  H      -2.626856     -5.871661      7.340315
  H      -1.362674     -3.287152      8.351263
  H      -1.730358     -4.772236      9.226170
  H       0.550678     -5.190150      8.978882
  H       0.711425     -4.027820      7.665826
  H      -0.444258     -6.852051      7.362892
  H       1.180727     -6.361992      6.880095
  H      -0.506630     -6.383139      4.969443
  H       0.363267     -4.875487      5.163011
  N      -4.059275     -2.892907      3.811591
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.719326589920
  N      -3.216350     -4.236736      1.453916
  C      -3.118994     -5.409745      0.583074
  C      -2.723379     -6.649452      1.364553
  N      -3.558877     -6.799793      2.559228
  C      -4.936754     -7.197728      2.267475
  C      -5.913920     -6.681982      3.312240
  N      -5.739601     -5.244705      3.569164
  Mo     -3.894566     -4.489437      3.342270
  N      -2.691342     -5.275770      4.740277
  C      -2.996601     -6.699756      4.969882
  C      -2.922172     -7.513606      3.674864
  H      -3.990133     -6.812243      5.438746
  H      -2.281110     -7.143514      5.679796
  H      -3.374549     -8.511348      3.820070
  H      -1.864225     -7.664480      3.418791
  H      -6.918665     -6.893302      2.916973
  H      -5.819805     -7.272792      4.244065
  H      -5.208161     -6.758900      1.296509
  H      -5.032627     -8.298106      2.178983
  H      -2.345697     -5.284163     -0.188205
  H      -4.066857     -5.581931      0.030970
  H      -1.688256     -6.521376      1.709841
  H      -2.759718     -7.542726      0.708545
  C      -2.297939      1.868888      3.934751
  C      -2.836147      2.401121      2.608082
  C      -4.342695      2.238611      2.455986
  O      -4.740378      0.849955      2.545173
  C      -4.600591      0.122184      1.391768
  O      -4.342257      0.608282      0.293847
  N      -4.820953     -1.193519      1.655862
  C      -4.504790     -2.214355      0.685197
  C      -3.076992     -2.892234      0.787572
  C      -2.532072     -2.978719     -0.665606
  C      -1.010785     -3.129095     -0.718071
  C      -0.344635     -1.820222     -0.240360
  C      -1.250599     -1.069705      0.755211
  C      -2.055526     -2.051406      1.606710
  C      -8.803121      0.856152     10.048019
  C      -8.978245     -0.516894      9.399527
  C      -7.750213     -0.903545      8.599972
  O      -7.986312     -2.206149      8.013318
  C      -6.953529     -2.673864      7.245114
  O      -5.908259     -2.067432      7.054304
  N      -7.266194     -3.902535      6.745213
  C      -6.397561     -4.606661      5.826207
  C      -6.843008     -4.575433      4.336131
  C      -8.201560     -5.296474      4.196704
  C      -8.855520     -5.002676      2.846709
  C      -9.286535     -3.519564      2.773134
  C      -8.483900     -2.656669      3.761912
  C      -7.026358     -3.109844      3.838367
  C      -4.172907      2.734154      8.579880
  C      -4.218005      1.531861      7.638610
  C      -2.891064      0.796904      7.600308
  O      -3.043760     -0.308692      6.691049
  C      -2.006200     -1.196929      6.644043
  O      -0.953980     -1.059732      7.265821
  N      -2.339332     -2.230744      5.830466
  C      -1.388385     -3.233758      5.419779
  C      -1.742741     -4.710829      5.737875
  C      -2.332339     -4.811755      7.160272
  C      -1.361552     -4.363890      8.266635
  C       0.089345     -4.845121      8.030241
  C       0.144601     -5.975386      7.002206
  C      -0.392756     -5.507242      5.644648
  H      -2.728980      2.417043      4.786869
  H      -1.204573      1.968670      3.989717
  H      -2.547813      0.807327      4.067335
  H      -2.343172      1.897057      1.761930
  H      -2.609733      3.475822      2.504533
  H      -4.690959      2.653598      1.500113
  H      -4.879009      2.724915      3.283650
  H      -4.803899     -1.479060      2.641184
  H      -4.617292     -1.743211     -0.298963
  H      -5.253164     -3.018071      0.762539
  H      -3.056324     -3.752071     -1.243738
  H      -2.788170     -2.028665     -1.158751
  H      -0.683121     -3.378123     -1.738812
  H      -0.690099     -3.967129     -0.077917
  H       0.624306     -2.048800      0.230618
  H      -0.128828     -1.172453     -1.104146
  H      -1.938997     -0.396670      0.221098
  H      -0.644331     -0.426684      1.411258
  H      -1.362606     -2.764064      2.080437
  H      -2.562658     -1.531507      2.427935
  H      -8.631765      1.635499      9.290198
  H      -7.944285      0.865411     10.735984
  H      -9.695942      1.137883     10.622636
  H      -9.855867     -0.513951      8.733543
  H      -9.163558     -1.281472     10.170774
  H      -6.852738     -0.952139      9.236730
  H      -7.549332     -0.178884      7.795297
  H      -8.170011     -4.287791      6.995916
  H      -6.302701     -5.657596      6.147237
  H      -5.409401     -4.135322      5.900841
  H      -8.104156     -6.372777      4.391083
  H      -8.862841     -4.917621      4.992181
  H      -9.715684     -5.667387      2.678269
  H      -8.130384     -5.221290      2.045421
  H      -9.139277     -3.142780      1.749166
  H     -10.362334     -3.426252      2.988650
  H      -8.941497     -2.694648      4.763119
  H      -8.516023     -1.600451      3.455096
  H      -6.440813     -2.427630      4.465996
  H      -6.594982     -3.050080      2.829090
  H      -5.141219      3.253186      8.603905
  H      -3.410232      3.462360      8.263784
  H      -3.932568      2.426420      9.609096
  H      -5.002335      0.824893      7.951166
  H      -4.475340      1.854383      6.616932
  H      -2.611232      0.417398      8.595902
  H      -2.076168      1.451920      7.249683
  H      -3.201523     -2.152594      5.279862
  H      -0.447359     -2.990594      5.928254
  H      -1.203659     -3.162667      4.332915
  H      -3.250138     -4.207070      7.197963
  H      -2.633140     -5.854196      7.341681
  H      -1.370983     -3.268939      8.351832
  H      -1.736664     -4.755438      9.224817
  H       0.546176     -5.165989      8.978286
  H       0.703345     -4.006165      7.662542
  H      -0.448732     -6.832572      7.365494
  H       1.176147     -6.342178      6.882127
  H      -0.510588     -6.367184      4.970967
  H       0.357614     -4.858569      5.163039
  N      -4.063857     -2.885017      3.799131
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.719340589552
  N      -3.217959     -4.238138      1.451675
  C      -3.116746     -5.411851      0.582277
  C      -2.722569     -6.650584      1.366383
  N      -3.559565     -6.798542      2.560414
  C      -4.937510     -7.195657      2.267805
  C      -5.915313     -6.678537      3.311360
  N      -5.740801     -5.241093      3.567284
  Mo     -3.895216     -4.487541      3.340654
  N      -2.693524     -5.272657      4.740963
  C      -3.000231     -6.696220      4.971771
  C      -2.924604     -7.511439      3.677675
  H      -3.994501     -6.807598      5.439383
  H      -2.286176     -7.139720      5.683275
  H      -3.377601     -8.508823      3.823432
  H      -1.866453     -7.663080      3.422793
  H      -6.919945     -6.889624      2.915554
  H      -5.822234     -7.268473      4.243897
  H      -5.207669     -6.757207      1.296268
  H      -5.034300     -8.296018      2.179955
  H      -2.341105     -5.285932     -0.186494
  H      -4.062630     -5.585450      0.027239
  H      -1.687850     -6.522271      1.712839
  H      -2.758263     -7.545048      0.712047
  C      -2.281344      1.868900      3.917342
  C      -2.816421      2.404732      2.590846
  C      -4.323647      2.249098      2.437720
  O      -4.727955      0.862763      2.533708
  C      -4.589552      0.128668      1.383935
  O      -4.332222      0.608881      0.283056
  N      -4.811555     -1.185304      1.654529
  C      -4.501944     -2.211713      0.687539
  C      -3.075321     -2.893526      0.785494
  C      -2.533946     -2.980371     -0.668883
  C      -1.012435     -3.129745     -0.725871
  C      -0.345454     -1.820809     -0.249721
  C      -1.246714     -1.072645      0.751625
  C      -2.049100     -2.056845      1.603400
  C      -8.797123      0.825687     10.083255
  C      -8.978516     -0.538422      9.417912
  C      -7.742539     -0.932087      8.634107
  O      -7.984477     -2.226140      8.031028
  C      -6.950381     -2.692279      7.263360
  O      -5.901719     -2.088718      7.081710
  N      -7.267367     -3.914207      6.749869
  C      -6.398988     -4.614087      5.827424
  C      -6.843455     -4.573839      4.337245
  C      -8.202016     -5.293314      4.192726
  C      -8.853658     -4.993546      2.842794
  C      -9.281714     -3.509053      2.773275
  C      -8.482725     -2.651530      3.769517
  C      -7.025314     -3.105081      3.848203
  C      -4.190079      2.744884      8.555264
  C      -4.228055      1.542905      7.613590
  C      -2.903597      0.802402      7.590841
  O      -3.051009     -0.303297      6.680783
  C      -2.013441     -1.191657      6.640204
  O      -0.964014     -1.053271      7.266487
  N      -2.342354     -2.225274      5.824766
  C      -1.391126     -3.229790      5.419631
  C      -1.747323     -4.706564      5.739793
  C      -2.341208     -4.805092      7.160348
  C      -1.373199     -4.357665      8.269503
  C       0.077409     -4.842536      8.039046
  C       0.134372     -5.972754      7.011070
  C      -0.397354     -5.503385      5.651786
  H      -2.717772      2.411716      4.770150
  H      -1.188555      1.972264      3.976801
  H      -2.527740      0.805938      4.045132
  H      -2.324427      1.899760      1.744658
  H      -2.585791      3.478748      2.489057
  H      -4.668614      2.660017      1.478953
  H      -4.858234      2.743406      3.261707
  H      -4.795225     -1.467032      2.641208
  H      -4.618528     -1.745746     -0.298685
  H      -5.251526     -3.013332      0.772696
  H      -3.059179     -3.754635     -1.244957
  H      -2.791876     -2.030592     -1.161561
  H      -0.687982     -3.378000     -1.747818
  H      -0.689170     -3.967863     -0.087245
  H       0.626491     -2.048562      0.215325
  H      -0.135268     -1.171911     -1.114058
  H      -1.936749     -0.397320      0.222871
  H      -0.636861     -0.432696      1.407339
  H      -1.354743     -2.772618      2.070179
  H      -2.552169     -1.539814      2.428825
  H      -8.604216      1.610556      9.336395
  H      -7.949293      0.817380     10.784794
  H      -9.695494      1.112407     10.646633
  H      -9.844980     -0.517837      8.737769
  H      -9.185799     -1.308405     10.178087
  H      -6.856204     -0.998044      9.284896
  H      -7.519939     -0.201908      7.840357
  H      -8.172880     -4.298462      6.996156
  H      -6.305394     -5.666824      6.142954
  H      -5.410197     -4.144293      5.905018
  H      -8.105453     -6.370638      4.382752
  H      -8.864112     -4.917226      4.988756
  H      -9.714725     -5.656189      2.671005
  H      -8.127837     -5.210857      2.041849
  H      -9.127704     -3.128267      1.751796
  H     -10.358471     -3.414197      2.983036
  H      -8.943719     -2.694687      4.768947
  H      -8.513746     -1.593709      3.468094
  H      -6.442020     -2.426589      4.482043
  H      -6.590709     -3.038198      2.840853
  H      -5.156480      3.267985      8.566303
  H      -3.420258      3.469882      8.249355
  H      -3.964949      2.436439      9.587676
  H      -5.018841      0.838736      7.915885
  H      -4.471195      1.866458      6.588714
  H      -2.636798      0.422513      8.589935
  H      -2.081975      1.453741      7.249304
  H      -3.204217     -2.147804      5.272635
  H      -0.451373     -2.986543      5.930548
  H      -1.202893     -3.160956      4.333306
  H      -3.258357     -4.199023      7.194448
  H      -2.644157     -5.846847      7.342200
  H      -1.380442     -3.262647      8.353433
  H      -1.752808     -4.747138      9.226780
  H       0.529409     -5.164882      8.988917
  H       0.695250     -4.005100      7.674322
  H      -0.461536     -6.829138      7.372097
  H       1.165781     -6.341067      6.894567
  H      -0.512369     -6.362618      4.976626
  H       0.355537     -4.854730      5.174058
  N      -4.062757     -2.882393      3.795529
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.719349390783
  N      -3.215799     -4.240534      1.448394
  C      -3.113171     -5.414932      0.580217
  C      -2.719542     -6.652843      1.365983
  N      -3.557324     -6.798908      2.559611
  C      -4.934978     -7.196814      2.265894
  C      -5.914535     -6.678599      3.307373
  N      -5.740891     -5.240687      3.561766
  Mo     -3.894974     -4.487687      3.336995
  N      -2.697037     -5.270401      4.741911
  C      -3.002177     -6.694526      4.972058
  C      -2.923245     -7.510175      3.678370
  H      -3.996834     -6.807341      5.438253
  H      -2.288527     -7.137068      5.684579
  H      -3.374908     -8.508232      3.823933
  H      -1.864460     -7.660351      3.425231
  H      -6.918477     -6.890329      2.910082
  H      -5.823056     -7.267260      4.240752
  H      -5.203922     -6.759628      1.293386
  H      -5.031409     -8.297308      2.179209
  H      -2.336955     -5.289425     -0.187855
  H      -4.058443     -5.589277      0.024492
  H      -1.684924     -6.524199      1.712660
  H      -2.755182     -7.548293      0.713102
  C      -2.287622      1.861290      3.917802
  C      -2.815049      2.400625      2.589768
  C      -4.321727      2.247686      2.428285
  O      -4.729314      0.862158      2.523239
  C      -4.586442      0.126769      1.374781
  O      -4.326053      0.605588      0.274020
  N      -4.809920     -1.186697      1.646568
  C      -4.499812     -2.214709      0.681323
  C      -3.073138     -2.896055      0.780958
  C      -2.531051     -2.984002     -0.672797
  C      -1.009018     -3.129489     -0.729000
  C      -0.345372     -1.818174     -0.254410
  C      -1.248391     -1.071043      0.746146
  C      -2.048316     -2.056711      1.598528
  C      -8.742478      0.825026     10.102692
  C      -8.942336     -0.529577      9.423440
  C      -7.703499     -0.942180      8.653974
  O      -7.962740     -2.226572      8.037388
  C      -6.931622     -2.702275      7.271610
  O      -5.873657     -2.112270      7.099172
  N      -7.263608     -3.915594      6.747014
  C      -6.399808     -4.620112      5.823731
  C      -6.842996     -4.573778      4.333312
  C      -8.202762     -5.290437      4.185916
  C      -8.853072     -4.986375      2.836218
  C      -9.276798     -3.500342      2.768914
  C      -8.478951     -2.647324      3.769739
  C      -7.022202     -3.102996      3.849516
  C      -4.228506      2.739402      8.550148
  C      -4.258321      1.538560      7.607176
  C      -2.931632      0.801507      7.590085
  O      -3.071884     -0.304278      6.678987
  C      -2.031036     -1.188750      6.641710
  O      -0.985086     -1.047910      7.273509
  N      -2.352948     -2.221964      5.823032
  C      -1.398941     -3.225646      5.422882
  C      -1.754303     -4.702633      5.743111
  C      -2.352394     -4.800418      7.161757
  C      -1.387882     -4.353010      8.274170
  C       0.063485     -4.837424      8.048195
  C       0.124054     -5.967716      7.020404
  C      -0.403356     -5.498197      5.659521
  H      -2.733257      2.398217      4.769517
  H      -1.195891      1.969498      3.986186
  H      -2.529869      0.796763      4.039732
  H      -2.318831      1.897135      1.745155
  H      -2.582488      3.474638      2.492088
  H      -4.660630      2.658017      1.467130
  H      -4.859703      2.744190      3.248715
  H      -4.793444     -1.467149      2.633903
  H      -4.616551     -1.750767     -0.305895
  H      -5.248909     -3.016509      0.768387
  H      -3.053970     -3.760559     -1.247794
  H      -2.791317     -2.035522     -1.166691
  H      -0.683725     -3.378479     -1.750456
  H      -0.683857     -3.965827     -0.089048
  H       0.627256     -2.042732      0.210775
  H      -0.136897     -1.170031     -1.119797
  H      -1.940099     -0.398298      0.216550
  H      -0.640304     -0.428977      1.401327
  H      -1.352021     -2.770770      2.065105
  H      -2.552351     -1.540824      2.424055
  H      -8.522180      1.611668      9.365284
  H      -7.905437      0.793362     10.816479
  H      -9.642878      1.125942     10.655335
  H      -9.798141     -0.485517      8.731078
  H      -9.176472     -1.301252     10.173954
  H      -6.828272     -1.031440      9.317063
  H      -7.454578     -0.210359      7.869690
  H      -8.174134     -4.290729      6.988849
  H      -6.314190     -5.674231      6.137060
  H      -5.407752     -4.157844      5.903154
  H      -8.108223     -6.368378      4.373492
  H      -8.864606     -4.915198      4.982607
  H      -9.715913     -5.646282      2.662939
  H      -8.127493     -5.204519      2.035373
  H      -9.117805     -3.117405      1.749020
  H     -10.353984     -3.402782      2.974950
  H      -8.942005     -2.693112      4.768121
  H      -8.508022     -1.588464      3.471719
  H      -6.439207     -2.427331      4.486723
  H      -6.585932     -3.032722      2.843125
  H      -5.196255      3.260265      8.556008
  H      -3.458757      3.466386      8.249180
  H      -4.008651      2.430618      9.583557
  H      -5.048495      0.831552      7.904612
  H      -4.497325      1.862773      6.581514
  H      -2.668392      0.422299      8.590416
  H      -2.110108      1.455102      7.252685
  H      -3.214357     -2.147347      5.269267
  H      -0.461241     -2.980432      5.936686
  H      -1.207113     -3.158212      4.337097
  H      -3.269664     -4.194389      7.192752
  H      -2.656065     -5.841959      7.342960
  H      -1.395565     -3.258016      8.358545
  H      -1.770490     -4.742969      9.230084
  H       0.512750     -5.159320      8.999461
  H       0.682075     -3.999832      7.685212
  H      -0.472705     -6.824316      7.379544
  H       1.155934     -6.335703      6.907103
  H      -0.515119     -6.357016      4.983185
  H       0.350777     -4.848570      5.185042
  N      -4.063453     -2.881989      3.789315
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.719355087236
  N      -3.211896     -4.243022      1.448358
  C      -3.108358     -5.418540      0.581836
  C      -2.716647     -6.655702      1.369536
  N      -3.556602     -6.799944      2.561663
  C      -4.934173     -7.196772      2.265672
  C      -5.915589     -6.676568      3.304511
  N      -5.741221     -5.238597      3.558630
  Mo     -3.894100     -4.487708      3.336015
  N      -2.699050     -5.269521      4.743400
  C      -3.006065     -6.693046      4.974710
  C      -2.925233     -7.510536      3.682297
  H      -4.001791     -6.804425      5.438628
  H      -2.294399     -7.135345      5.689338
  H      -3.378266     -8.507931      3.828207
  H      -1.866119     -7.662165      3.431448
  H      -6.918704     -6.887428      2.904548
  H      -5.827441     -7.264737      4.238400
  H      -5.200739     -6.760474      1.292101
  H      -5.031561     -8.297254      2.179897
  H      -2.331169     -5.294454     -0.185410
  H      -4.053030     -5.592968      0.025306
  H      -1.682524     -6.527141      1.717710
  H      -2.751869     -7.551946      0.717756
  C      -2.296682      1.868621      3.911656
  C      -2.827977      2.404463      2.583841
  C      -4.333922      2.244027      2.423823
  O      -4.735276      0.856606      2.518319
  C      -4.589943      0.122307      1.369628
  O      -4.329153      0.602055      0.269488
  N      -4.810219     -1.191783      1.641233
  C      -4.497212     -2.219683      0.676590
  C      -3.069998     -2.899482      0.779082
  C      -2.525989     -2.988931     -0.673929
  C      -1.003790     -3.132333     -0.728286
  C      -0.342310     -1.819662     -0.254574
  C      -1.247236     -1.072442      0.744512
  C      -2.047208     -2.057766      1.596820
  C      -8.744658      0.807507     10.123269
  C      -8.946377     -0.541924      9.434358
  C      -7.705799     -0.953533      8.667170
  O      -7.966993     -2.232868      8.040954
  C      -6.934887     -2.707460      7.276014
  O      -5.872579     -2.122192      7.114540
  N      -7.269543     -3.916394      6.742955
  C      -6.403675     -4.619869      5.820579
  C      -6.843580     -4.570653      4.329246
  C      -8.204506     -5.284840      4.178866
  C      -8.852117     -4.978780      2.828336
  C      -9.272274     -3.491715      2.761096
  C      -8.475669     -2.641304      3.765004
  C      -7.019711     -3.098985      3.847309
  C      -4.210297      2.746630      8.549959
  C      -4.246931      1.544273      7.609170
  C      -2.919257      0.809409      7.581448
  O      -3.064648     -0.298256      6.673204
  C      -2.024946     -1.184320      6.635084
  O      -0.977991     -1.044429      7.265608
  N      -2.350013     -2.219357      5.819865
  C      -1.397948     -3.226012      5.422106
  C      -1.756468     -4.701260      5.744674
  C      -2.356812     -4.794796      7.162595
  C      -1.393014     -4.347282      8.275504
  C       0.057559     -4.835707      8.052834
  C       0.117127     -5.968088      7.027134
  C      -0.406573     -5.499470      5.664589
  H      -2.745396      2.403105      4.763127
  H      -1.205697      1.983914      3.979706
  H      -2.532071      0.802646      4.034424
  H      -2.330001      1.903312      1.738976
  H      -2.600668      3.479573      2.485718
  H      -4.676054      2.653550      1.463398
  H      -4.873324      2.737082      3.245424
  H      -4.794404     -1.472038      2.628671
  H      -4.613152     -1.756390     -0.310986
  H      -5.245682     -3.021994      0.763869
  H      -3.047035     -3.766890     -1.248537
  H      -2.787174     -2.041492     -1.169378
  H      -0.676972     -3.382463     -1.748950
  H      -0.678138     -3.967291     -0.086729
  H       0.630109     -2.042700      0.211867
  H      -0.133808     -1.172195     -1.120458
  H      -1.938766     -0.401347      0.212652
  H      -0.641064     -0.428623      1.399589
  H      -1.350521     -2.770074      2.065772
  H      -2.552720     -1.541771      2.421377
  H      -8.518005      1.598054      9.391929
  H      -7.911052      0.768240     10.840721
  H      -9.646475      1.108323     10.673666
  H      -9.799235     -0.490315      8.738907
  H      -9.186172     -1.317797     10.178674
  H      -6.833647     -1.050283      9.333290
  H      -7.451197     -0.217305      7.888886
  H      -8.182085     -4.290015      6.979348
  H      -6.320283     -5.674856      6.131765
  H      -5.411536     -4.158898      5.903754
  H      -8.112217     -6.362945      4.366039
  H      -8.867042     -4.909069      4.974839
  H      -9.716340     -5.636480      2.653641
  H      -8.125910     -5.198649      2.028535
  H      -9.109543     -3.108040      1.742066
  H     -10.349836     -3.392123      2.964181
  H      -8.941134     -2.687904      4.762258
  H      -8.502775     -1.581981      3.468434
  H      -6.437239     -2.424945      4.486679
  H      -6.581239     -3.027811      2.841886
  H      -5.178552      3.266430      8.563602
  H      -3.444235      3.473948      8.240780
  H      -3.980695      2.439722      9.581774
  H      -5.032925      0.836434      7.915658
  H      -4.496493      1.866612      6.585448
  H      -2.646375      0.432558      8.579984
  H      -2.101931      1.464051      7.235765
  H      -3.212829     -2.146034      5.268346
  H      -0.460352     -2.981103      5.936219
  H      -1.204788     -3.161751      4.336175
  H      -3.272972     -4.187111      7.191304
  H      -2.662785     -5.835514      7.344820
  H      -1.398321     -3.251985      8.356905
  H      -1.777937     -4.733829      9.231846
  H       0.504592     -5.156648      9.005437
  H       0.678614     -4.000338      7.689026
  H      -0.482353     -6.822559      7.386814
  H       1.148273     -6.338884      6.916266
  H      -0.518412     -6.358767      4.988942
  H       0.349643     -4.851564      5.191157
  N      -4.061202     -2.881401      3.786580
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.719358793895
  N      -3.212822     -4.241964      1.446431
  C      -3.109000     -5.417327      0.579734
  C      -2.716628     -6.654468      1.367090
  N      -3.556121     -6.799380      2.559436
  C      -4.933554     -7.197137      2.263807
  C      -5.915195     -6.677496      3.302677
  N      -5.741750     -5.239448      3.556778
  Mo     -3.894933     -4.487566      3.333913
  N      -2.700260     -5.268840      4.741492
  C      -3.006156     -6.692550      4.972460
  C      -2.924189     -7.509696      3.679879
  H      -4.001952     -6.804879      5.435950
  H      -2.294225     -7.134439      5.687101
  H      -3.376303     -8.507555      3.825420
  H      -1.864860     -7.660224      3.429344
  H      -6.918161     -6.888880      2.902422
  H      -5.827015     -7.265607      4.236552
  H      -5.200649     -6.761382      1.290202
  H      -5.030121     -8.297692      2.178332
  H      -2.332133     -5.293020     -0.187869
  H      -4.053878     -5.591935      0.023643
  H      -1.682448     -6.525488      1.714911
  H      -2.751758     -7.550626      0.715161
  C      -2.299100      1.869733      3.918869
  C      -2.832489      2.405908      2.592042
  C      -4.338092      2.242482      2.433011
  O      -4.736611      0.853983      2.523377
  C      -4.591050      0.123371      1.372441
  O      -4.329173      0.606360      0.274079
  N      -4.811084     -1.191545      1.640441
  C      -4.496825     -2.217378      0.673888
  C      -3.070295     -2.898393      0.777823
  C      -2.524818     -2.987710     -0.674803
  C      -1.003026     -3.133789     -0.727475
  C      -0.339811     -1.822622     -0.252093
  C      -1.245326     -1.074096      0.745772
  C      -2.047812     -2.058016      1.596834
  C      -8.736447      0.823142     10.104778
  C      -8.936772     -0.531055      9.424872
  C      -7.697865     -0.943651      8.655524
  O      -7.958132     -2.226989      8.037256
  C      -6.926745     -2.705009      7.273790
  O      -5.864064     -2.121147      7.109784
  N      -7.264456     -3.913515      6.741555
  C      -6.400183     -4.618859      5.819109
  C      -6.843764     -4.573043      4.328862
  C      -8.203199     -5.291160      4.182584
  C      -8.854743     -4.989115      2.833153
  C      -9.278230     -3.503104      2.764057
  C      -8.482213     -2.649292      3.765485
  C      -7.024851     -3.102670      3.845353
  C      -4.210122      2.740668      8.563023
  C      -4.248820      1.539518      7.620562
  C      -2.919659      0.808004      7.585516
  O      -3.065997     -0.298378      6.675851
  C      -2.026456     -1.184883      6.636682
  O      -0.979470     -1.046239      7.267468
  N      -2.351162     -2.218375      5.819556
  C      -1.399288     -3.225124      5.421614
  C      -1.758006     -4.700253      5.743238
  C      -2.359011     -4.794728      7.160907
  C      -1.395842     -4.347458      8.274321
  C       0.055022     -4.835175      8.051826
  C       0.115152     -5.967371      7.025941
  C      -0.407875     -5.498353      5.663343
  H      -2.748466      2.402563      4.771047
  H      -1.208336      1.987467      3.986401
  H      -2.532075      0.803137      4.040924
  H      -2.334244      1.906876      1.746096
  H      -2.607279      3.481547      2.495096
  H      -4.682334      2.654720      1.474465
  H      -4.877718      2.731110      3.257147
  H      -4.795549     -1.474045      2.627107
  H      -4.610520     -1.751553     -0.312682
  H      -5.246269     -3.019169      0.758448
  H      -3.046421     -3.764221     -1.250737
  H      -2.783877     -2.039534     -1.169941
  H      -0.675320     -3.384011     -1.747847
  H      -0.679701     -3.969729     -0.085931
  H       0.631247     -2.048001      0.216222
  H      -0.128396     -1.175064     -1.117241
  H      -1.935074     -0.402453      0.212161
  H      -0.639750     -0.430483      1.401562
  H      -1.352748     -2.770916      2.067438
  H      -2.553766     -1.541582      2.420850
  H      -8.514301      1.609694      9.367738
  H      -7.900465      0.790751     10.819775
  H      -9.637277      1.125081     10.656175
  H      -9.792439     -0.486133      8.732406
  H      -9.171489     -1.303180     10.174713
  H      -6.823074     -1.034385      9.318982
  H      -7.448064     -0.211189      7.872143
  H      -8.177243     -4.285768      6.978994
  H      -6.315185     -5.673268      6.132060
  H      -5.408476     -4.156607      5.899257
  H      -8.107339     -6.368671      4.371143
  H      -8.865031     -4.916288      4.979598
  H      -9.718085     -5.648910      2.662048
  H      -8.130035     -5.209352      2.032039
  H      -9.117834     -3.120589      1.744209
  H     -10.355749     -3.405737      2.968562
  H      -8.945581     -2.696136      4.763708
  H      -8.513056     -1.590390      3.467778
  H      -6.442884     -2.426064      4.482486
  H      -6.588819     -3.031843      2.838852
  H      -5.179378      3.258349      8.582494
  H      -3.447274      3.470091      8.250813
  H      -3.974308      2.432673      9.593122
  H      -5.031386      0.829427      7.930693
  H      -4.504824      1.862774      6.598725
  H      -2.641375      0.430068      8.582039
  H      -2.105462      1.465348      7.237356
  H      -3.213567     -2.145074      5.268048
  H      -0.462063     -2.980070      5.936267
  H      -1.205544     -3.160637      4.335682
  H      -3.275489     -4.187626      7.189965
  H      -2.664595     -5.835863      7.342007
  H      -1.401719     -3.252153      8.355833
  H      -1.780825     -4.734388      9.230450
  H       0.502167     -5.155877      9.004468
  H       0.675617     -3.999483      7.687946
  H      -0.484352     -6.821966      7.385293
  H       1.146379     -6.338090      6.915442
  H      -0.519278     -6.357255      4.987218
  H       0.348374     -4.849934      5.190715
  N      -4.062836     -2.881580      3.785205
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.719361370902
  N      -3.211656     -4.242930      1.446093
  C      -3.105900     -5.419154      0.580746
  C      -2.714377     -6.655344      1.370058
  N      -3.555581     -6.799020      2.561407
  C      -4.932611     -7.197014      2.264069
  C      -5.916100     -6.676528      3.300714
  N      -5.742753     -5.238450      3.554506
  Mo     -3.895706     -4.486669      3.333157
  N      -2.703218     -5.266359      4.743464
  C      -3.009300     -6.689892      4.975286
  C      -2.925191     -7.508126      3.683527
  H      -4.005917     -6.801946      5.437220
  H      -2.298536     -7.131066      5.691531
  H      -3.377129     -8.506039      3.829299
  H      -1.865430     -7.658445      3.434701
  H      -6.918403     -6.887748      2.898577
  H      -5.830009     -7.264169      4.235134
  H      -5.198092     -6.762186      1.289630
  H      -5.029044     -8.297642      2.179471
  H      -2.327783     -5.295274     -0.185711
  H      -4.049798     -5.594764      0.023205
  H      -1.680722     -6.525824      1.719256
  H      -2.748377     -7.552227      0.719035
  C      -2.304232      1.872720      3.912285
  C      -2.834042      2.406567      2.583062
  C      -4.339239      2.243166      2.420440
  O      -4.738335      0.854998      2.513377
  C      -4.590761      0.121701      1.364329
  O      -4.328083      0.602440      0.265156
  N      -4.811116     -1.192700      1.634593
  C      -4.495850     -2.220124      0.670125
  C      -3.069077     -2.900152      0.775964
  C      -2.522436     -2.991005     -0.676209
  C      -1.000538     -3.136404     -0.727524
  C      -0.338453     -1.824198     -0.253505
  C      -1.245216     -1.074964      0.742599
  C      -2.047633     -2.058290      1.594524
  C      -8.714476      0.811951     10.123374
  C      -8.922521     -0.537584      9.436560
  C      -7.684123     -0.955787      8.669425
  O      -7.951893     -2.233961      8.043814
  C      -6.921817     -2.715260      7.280651
  O      -5.854165     -2.138608      7.123448
  N      -7.266964     -3.917826      6.739947
  C      -6.404168     -4.624498      5.817342
  C      -6.844835     -4.572466      4.326578
  C      -8.205244     -5.287476      4.174753
  C      -8.852673     -4.980126      2.824591
  C      -9.271969     -3.492732      2.757969
  C      -8.477857     -2.643729      3.764945
  C      -7.021610     -3.100067      3.847949
  C      -4.221747      2.739407      8.561828
  C      -4.256498      1.540266      7.616558
  C      -2.926089      0.811116      7.582441
  O      -3.069482     -0.294115      6.671017
  C      -2.030383     -1.181263      6.634914
  O      -0.984756     -1.042740      7.267874
  N      -2.353234     -2.214398      5.816839
  C      -1.401509     -3.222548      5.422368
  C      -1.761921     -4.697094      5.745712
  C      -2.365018     -4.789568      7.162719
  C      -1.402884     -4.342847      8.277218
  C       0.047573     -4.832891      8.057364
  C       0.107680     -5.965665      7.032174
  C      -0.412339     -5.496331      5.668561
  H      -2.757912      2.405261      4.762459
  H      -1.213946      1.992896      3.983589
  H      -2.535306      0.805748      4.034561
  H      -2.333553      1.906021      1.739264
  H      -2.608503      3.482019      2.484901
  H      -4.680836      2.652952      1.459933
  H      -4.880852      2.734123      3.241885
  H      -4.796234     -1.473398      2.621685
  H      -4.608959     -1.755912     -0.317256
  H      -5.245044     -3.022148      0.755373
  H      -3.043252     -3.768555     -1.251567
  H      -2.781468     -2.043612     -1.172864
  H      -0.671932     -3.387810     -1.747329
  H      -0.677248     -3.971300     -0.084605
  H       0.632421     -2.048294      0.215761
  H      -0.126890     -1.177650     -1.119350
  H      -1.935100     -0.404424      0.207648
  H      -0.640445     -0.430043      1.397916
  H      -1.352585     -2.770261      2.066463
  H      -2.554514     -1.541032      2.417488
  H      -8.483772      1.600125      9.390722
  H      -7.881364      0.770124     10.841206
  H      -9.614997      1.118183     10.672905
  H      -9.775493     -0.483137      8.741438
  H      -9.165469     -1.311458     10.181982
  H      -6.812391     -1.056465      9.335469
  H      -7.426057     -0.221367      7.890567
  H      -8.182856     -4.285216      6.972969
  H      -6.323611     -5.680118      6.127465
  H      -5.410870     -4.166063      5.900498
  H      -8.111763     -6.365784      4.360154
  H      -8.868404     -4.913928      4.971245
  H      -9.717375     -5.637175      2.649815
  H      -8.126582     -5.200421      2.024741
  H      -9.106095     -3.107782      1.739925
  H     -10.350088     -3.392971      2.958083
  H      -8.944523     -2.693021      4.761496
  H      -8.505808     -1.583787      3.470651
  H      -6.440432     -2.426750      4.489392
  H      -6.582213     -3.026150      2.843147
  H      -5.191753      3.255702      8.580056
  H      -3.459099      3.470641      8.253157
  H      -3.988069      2.429416      9.591821
  H      -5.038280      0.828062      7.923670
  H      -4.511142      1.865347      6.594963
  H      -2.648708      0.432150      8.578835
  H      -2.112463      1.470277      7.236388
  H      -3.215020     -2.141702      5.264448
  H      -0.465084     -2.977579      5.938524
  H      -1.205527     -3.159712      4.336806
  H      -3.280738     -4.181241      7.190091
  H      -2.672290     -5.830153      7.344332
  H      -1.407262     -3.247512      8.358010
  H      -1.789996     -4.728530      9.232995
  H       0.492693     -5.153756      9.010910
  H       0.670044     -3.998334      7.694004
  H      -0.493686     -6.819229      7.390906
  H       1.138545     -6.337953      6.923561
  H      -0.523038     -6.355102      4.992173
  H       0.345450     -4.848590      5.197451
  N      -4.064271     -2.880245      3.782659
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.719363040929
  N      -3.211756     -4.242838      1.447706
  C      -3.104573     -5.418916      0.582228
  C      -2.713013     -6.655042      1.371727
  N      -3.554924     -6.799254      2.562576
  C      -4.931723     -7.197325      2.264404
  C      -5.916021     -6.677343      3.300521
  N      -5.742873     -5.239391      3.555106
  Mo     -3.895808     -4.487304      3.334616
  N      -2.703791     -5.267141      4.745286
  C      -3.009944     -6.690745      4.976776
  C      -2.924985     -7.508593      3.684827
  H      -4.006976     -6.802939      5.437891
  H      -2.299794     -7.132020      5.693534
  H      -3.376731     -8.506675      3.830041
  H      -1.865053     -7.658521      3.436460
  H      -6.917959     -6.888379      2.897396
  H      -5.830769     -7.265401      4.234819
  H      -5.196640     -6.762231      1.289925
  H      -5.027928     -8.297946      2.179427
  H      -2.325802     -5.294409     -0.183500
  H      -4.047864     -5.595053      0.023724
  H      -1.679662     -6.525176      1.721734
  H      -2.746102     -7.551789      0.720447
  C      -2.303383      1.877894      3.911778
  C      -2.834373      2.409236      2.581990
  C      -4.339536      2.244415      2.420511
  O      -4.737337      0.856026      2.515331
  C      -4.590798      0.121811      1.366688
  O      -4.330258      0.601984      0.266700
  N      -4.810421     -1.192426      1.637944
  C      -4.496616     -2.220134      0.673426
  C      -3.069701     -2.899906      0.777739
  C      -2.524516     -2.990398     -0.675125
  C      -1.002391     -3.133501     -0.728117
  C      -0.341738     -1.820186     -0.255159
  C      -1.248087     -1.072762      0.742583
  C      -2.047668     -2.057840      1.595228
  C      -8.714284      0.812607     10.124177
  C      -8.922724     -0.537356      9.438341
  C      -7.685521     -0.955125      8.669042
  O      -7.953972     -2.233163      8.043536
  C      -6.923945     -2.715019      7.280641
  O      -5.854611     -2.140620      7.126633
  N      -7.270490     -3.916184      6.737772
  C      -6.406840     -4.624258      5.817138
  C      -6.845925     -4.573341      4.325956
  C      -8.205888     -5.288898      4.173052
  C      -8.851994     -4.982708      2.822019
  C      -9.270825     -3.495239      2.753073
  C      -8.478980     -2.645510      3.761168
  C      -7.022654     -3.101167      3.846587
  C      -4.218470      2.739727      8.559685
  C      -4.253480      1.539550      7.615616
  C      -2.922650      0.811271      7.580705
  O      -3.066225     -0.294145      6.669605
  C      -2.027477     -1.181754      6.633764
  O      -0.981666     -1.043257      7.266321
  N      -2.350825     -2.214882      5.816076
  C      -1.400113     -3.224197      5.422382
  C      -1.761788     -4.698270      5.747036
  C      -2.364557     -4.789357      7.164324
  C      -1.401516     -4.343315      8.278282
  C       0.048075     -4.836078      8.058722
  C       0.106356     -5.968924      7.033555
  C      -0.412978     -5.498735      5.669990
  H      -2.757787      2.410696      4.761496
  H      -1.213242      1.999873      3.982644
  H      -2.532740      0.810671      4.035215
  H      -2.334032      1.907642      1.738685
  H      -2.609793      3.484710      2.481923
  H      -4.682058      2.652890      1.459812
  H      -4.881035      2.735804      3.241780
  H      -4.794870     -1.472858      2.625116
  H      -4.610663     -1.755990     -0.313895
  H      -5.245780     -3.022153      0.759222
  H      -3.044909     -3.768981     -1.249629
  H      -2.785370     -2.043598     -1.171997
  H      -0.674503     -3.384588     -1.748242
  H      -0.677107     -3.967749     -0.085400
  H       0.630334     -2.042648      0.212302
  H      -0.132895     -1.173089     -1.121200
  H      -1.939858     -0.402900      0.209148
  H      -0.643142     -0.427255      1.397247
  H      -1.351094     -2.769582      2.065138
  H      -2.553756     -1.541859      2.419519
  H      -8.485386      1.600556      9.390724
  H      -7.879890      0.771723     10.840560
  H      -9.614040      1.118566     10.675110
  H      -9.777072     -0.483781      8.744829
  H      -9.163704     -1.311131     10.184521
  H      -6.812588     -1.055513      9.333496
  H      -7.429137     -0.220553      7.889738
  H      -8.187714     -4.281799      6.968458
  H      -6.326204     -5.679520      6.128457
  H      -5.413760     -4.165245      5.900785
  H      -8.111997     -6.367088      4.359024
  H      -8.870215     -4.915441      4.968613
  H      -9.716764     -5.639723      2.647375
  H      -8.125323     -5.204218      2.023043
  H      -9.102071     -3.111231      1.735152
  H     -10.349439     -3.394939      2.950185
  H      -8.947200     -2.694749      4.756988
  H      -8.507040     -1.585664      3.466491
  H      -6.442698     -2.427288      4.488606
  H      -6.581785     -3.027241      2.842449
  H      -5.188750      3.255473      8.578434
  H      -3.456518      3.471097      8.249485
  H      -3.983518      2.430903      9.589736
  H      -5.034430      0.827165      7.924335
  H      -4.509398      1.863427      6.593971
  H      -2.644322      0.432598      8.576977
  H      -2.109730      1.470822      7.233825
  H      -3.213434     -2.142639      5.264734
  H      -0.463387     -2.979852      5.938332
  H      -1.204096     -3.162171      4.336857
  H      -3.279526     -4.179901      7.191776
  H      -2.673037     -5.829439      7.346679
  H      -1.404026     -3.247919      8.358306
  H      -1.789288     -4.727522      9.234413
  H       0.492408     -5.157825      9.012346
  H       0.672220     -4.002677      7.695513
  H      -0.496278     -6.821616      7.392280
  H       1.136658     -6.342771      6.924946
  H      -0.524250     -6.357196      4.993292
  H       0.345579     -4.851615      5.199241
  N      -4.064643     -2.881058      3.784763
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5661781-ELqi/orca E -6506.719327219473
  N      -3.210314     -4.243488      1.447043
  C      -3.101305     -5.420073      0.582457
  C      -2.710808     -6.655717      1.373263
  N      -3.554314     -6.799291      2.563053
  C      -4.930874     -7.196970      2.263371
  C      -5.916349     -6.676408      3.298084
  N      -5.743006     -5.238503      3.553008
  Mo     -3.895511     -4.487051      3.333578
  N      -2.705405     -5.266643      4.745963
  C      -3.012679     -6.689985      4.977780
  C      -2.926007     -7.508428      3.686319
  H      -4.010656     -6.801385      5.437022
  H      -2.304188     -7.131279      5.696116
  H      -3.378077     -8.506410      3.831187
  H      -1.865739     -7.658492      3.439454
  H      -6.917741     -6.887059      2.893466
  H      -5.832768     -7.264447      4.232547
  H      -5.194457     -6.762165      1.288391
  H      -5.027301     -8.297601      2.178702
  H      -2.321260     -5.295768     -0.181964
  H      -4.043542     -5.596833      0.022416
  H      -1.677975     -6.525688      1.724731
  H      -2.742937     -7.552765      0.722363
  C      -2.307566      1.883167      3.907794
  C      -2.838772      2.412581      2.577327
  C      -4.343591      2.245126      2.415354
  O      -4.739024      0.856125      2.511170
  C      -4.591870      0.121313      1.362941
  O      -4.331477      0.601028      0.262691
  N      -4.809410     -1.193027      1.635134
  C      -4.494726     -2.221169      0.671313
  C      -3.067761     -2.900820      0.776560
  C      -2.521969     -2.992060     -0.676125
  C      -0.999713     -3.134009     -0.728610
  C      -0.340083     -1.819962     -0.256157
  C      -1.246888     -1.073045      0.741529
  C      -2.045991     -2.058553      1.594127
  C      -8.702520      0.807362     10.135109
  C      -8.913789     -0.541112      9.447254
  C      -7.678180     -0.959399      8.675695
  O      -7.949679     -2.235326      8.047189
  C      -6.919930     -2.718819      7.284931
  O      -5.847604     -2.148669      7.135953
  N      -7.270770     -3.915873      6.735785
  C      -6.407444     -4.624844      5.815554
  C      -6.845994     -4.572468      4.324314
  C      -8.206328     -5.287111      4.170495
  C      -8.851983     -4.979920      2.819471
  C      -9.268665     -3.491807      2.750188
  C      -8.478054     -2.643568      3.760395
  C      -7.021911     -3.099609      3.846742
  C      -4.223547      2.738839      8.556849
  C      -4.256693      1.538609      7.612717
  C      -2.924784      0.812284      7.577781
  O      -3.066392     -0.292548      6.665652
  C      -2.028168     -1.180958      6.632285
  O      -0.983760     -1.043160      7.267321
  N      -2.350245     -2.213550      5.813589
  C      -1.400159     -3.224454      5.422686
  C      -1.764020     -4.697788      5.748408
  C      -2.369027     -4.786707      7.164799
  C      -1.407033     -4.341170      8.279857
  C       0.041940     -4.837182      8.063543
  C       0.100082     -5.970455      7.038826
  C      -0.415861     -5.499659      5.674231
  H      -2.764404      2.414856      4.756879
  H      -1.217861      2.008193      3.979687
  H      -2.534024      0.815344      4.031154
  H      -2.337284      1.910996      1.734694
  H      -2.615918      3.488331      2.476360
  H      -4.686457      2.652313      1.454242
  H      -4.886200      2.736204      3.236091
  H      -4.794486     -1.472883      2.622547
  H      -4.608315     -1.757493     -0.316300
  H      -5.243786     -3.023274      0.756877
  H      -3.041571     -3.771574     -1.250058
  H      -2.783350     -2.045977     -1.174020
  H      -0.671342     -3.385339     -1.748521
  H      -0.673954     -3.967702     -0.085432
  H       0.632274     -2.041503      0.211159
  H      -0.131999     -1.172843     -1.122392
  H      -1.939006     -0.403564      0.208160
  H      -0.642308     -0.427142      1.396143
  H      -1.349228     -2.770163      2.063926
  H      -2.552315     -1.542823      2.418433
  H      -8.473199      1.596142      9.402669
  H      -7.867445      0.764115     10.850560
  H      -9.601235      1.113832     10.687462
  H      -9.768950     -0.485106      8.754948
  H      -9.154931     -1.315841     10.192390
  H      -6.804703     -1.062903      9.338894
  H      -7.421372     -0.223427      7.897796
  H      -8.190182     -4.278287      6.962823
  H      -6.327572     -5.680315      6.126393
  H      -5.414130     -4.166380      5.899778
  H      -8.112916     -6.365449      4.355729
  H      -8.870857     -4.914082      4.966109
  H      -9.717750     -5.635693      2.645105
  H      -8.125760     -5.202715      2.020474
  H      -9.096667     -3.107565      1.732899
  H     -10.347617     -3.389999      2.944536
  H      -8.947353     -2.694118      4.755652
  H      -8.505703     -1.583328      3.467100
  H      -6.442508     -2.426652      4.490258
  H      -6.579968     -3.024241      2.843216
  H      -5.194547      3.253250      8.575462
  H      -3.462518      3.471237      8.246822
  H      -3.988350      2.430260      9.586917
  H      -5.036567      0.825094      7.921523
  H      -4.513047      1.862159      6.591078
  H      -2.646246      0.433168      8.573800
  H      -2.112762      1.473347      7.231649
  H      -3.212642     -2.141871      5.261627
  H      -0.463948     -2.980735      5.939935
  H      -1.202291     -3.163760      4.337436
  H      -3.283192     -4.175948      7.190425
  H      -2.679290     -5.826172      7.347552
  H      -1.407493     -3.245673      8.358520
  H      -1.797339     -4.723321      9.235783
  H       0.483544     -5.159613      9.018196
  H       0.668685     -4.005261      7.701427
  H      -0.504604     -6.822065      7.396700
  H       1.129953     -6.346077      6.932239
  H      -0.526353     -6.357856      4.997074
  H       0.344439     -4.853220      5.205357
  N      -4.064085     -2.880596      3.783153
