142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6346.990540857922
  N      -3.169582     -3.574849      2.207176
  C      -3.123799     -4.546821      1.144731
  C      -2.567440     -5.853908      1.711988
  N      -3.347672     -6.219032      2.890651
  C      -4.535464     -6.965873      2.513563
  C      -5.582915     -6.838646      3.617250
  N      -5.782773     -5.453379      3.991275
  Mo     -4.011120     -4.404663      3.865310
  N      -2.727455     -5.050085      5.302658
  C      -1.770274     -5.941040      4.702855
  C      -2.530424     -6.955470      3.849873
  H      -1.161114     -6.495055      5.418854
  H      -1.072508     -5.379065      4.059114
  H      -3.184367     -7.506322      4.527590
  H      -1.856829     -7.660864      3.339900
  H      -6.495795     -7.318374      3.240660
  H      -5.258203     -7.426201      4.495693
  H      -4.947653     -6.514485      1.607392
  H      -4.298602     -8.022821      2.309050
  H      -2.508460     -4.234733      0.298992
  H      -4.131367     -4.735071      0.732813
  H      -1.536446     -5.671730      2.024395
  H      -2.572440     -6.663314      0.966015
  C      -0.237404     -1.250543     -3.469064
  C      -0.961571     -1.005934     -2.151191
  C      -1.857450     -2.200239     -1.782809
  N      -2.624728     -2.098920     -0.558158
  C      -3.633015     -1.063029     -0.557826
  C      -4.553431     -1.308520      0.628622
  C      -3.778218     -1.224142      1.938627
  C      -2.615161     -2.251635      1.960418
  C      -1.649350     -1.967777      3.158984
  C      -1.228592     -0.500076      3.384098
  C       0.253179     -0.543043      3.760212
  C       0.783714     -1.703263      2.927065
  C      -0.316304     -2.749358      3.085905
  C      -1.819878     -2.035682      0.646591
  C     -10.577806     -0.258231      5.912704
  C     -10.284259     -1.754257      5.901808
  C      -8.822254     -2.031061      5.548726
  N      -8.572241     -3.435736      5.289287
  C      -8.725900     -4.254974      6.481469
  C      -8.075713     -5.624515      6.281621
  C      -8.108697     -5.994488      4.806477
  C      -7.181463     -5.050238      3.989488
  C      -7.718725     -4.986727      2.522007
  C      -9.143143     -4.415123      2.383805
  C      -9.108258     -3.547470      1.126780
  C      -7.708333     -2.943958      1.158133
  C      -6.831994     -4.110786      1.617348
  C      -7.279467     -3.668057      4.663461
  C      -1.426704     -9.923965      9.705475
  C      -1.994039     -8.564278      9.318235
  C      -2.266814     -8.481380      7.805779
  N      -2.908416     -7.275557      7.329564
  C      -4.322188     -7.156954      7.670115
  C      -4.662424     -5.768757      8.194098
  C      -4.210575     -4.719848      7.184008
  C      -2.723665     -4.873783      6.746626
  C      -1.927040     -3.574779      7.106335
  C      -2.169941     -2.960951      8.504381
  C      -0.831746     -2.339326      8.947465
  C       0.062386     -2.396533      7.708866
  C      -0.399293     -3.679019      7.027643
  C      -2.148362     -6.064526      7.552581
  H       0.396104     -0.402498     -3.720700
  H      -0.953207     -1.396559     -4.275642
  H       0.387710     -2.138898     -3.401665
  H      -1.573599     -0.105340     -2.235440
  H      -0.227333     -0.842857     -1.359302
  H      -2.574308     -2.366091     -2.594096
  H      -1.232444     -3.097170     -1.705337
  H      -3.193382     -0.050185     -0.481187
  H      -4.194338     -1.122834     -1.494467
  H      -5.366080     -0.578919      0.626090
  H      -4.975673     -2.306878      0.532603
  H      -3.405961     -0.206437      2.065892
  H      -4.454551     -1.465328      2.759020
  H      -2.195385     -2.354810      4.026462
  H      -1.334916      0.078332      2.465430
  H      -1.827667     -0.010258      4.152444
  H       0.761946      0.399010      3.554502
  H       0.369391     -0.773355      4.820283
  H       0.882804     -1.400108      1.883414
  H       1.752600     -2.063484      3.273427
  H      -0.163487     -3.272756      4.029278
  H      -0.309472     -3.497369      2.296483
  H      -1.023739     -2.774686      0.548251
  H      -1.340155     -1.045956      0.734796
  H      -9.942545      0.250146      6.635684
  H     -10.396202      0.175488      4.931521
  H     -11.615856     -0.077494      6.181529
  H     -10.515431     -2.172466      6.882535
  H     -10.918182     -2.251190      5.165412
  H      -8.173574     -1.643322      6.359809
  H      -8.582682     -1.478715      4.635062
  H      -9.797618     -4.379491      6.663009
  H      -8.286720     -3.756968      7.366769
  H      -7.036175     -5.608744      6.607321
  H      -8.604830     -6.371525      6.877003
  H      -7.816153     -7.036277      4.688075
  H      -9.130048     -5.889661      4.442605
  H      -7.713532     -6.013116      2.140503
  H      -9.892224     -5.203588      2.302806
  H      -9.379730     -3.804722      3.253300
  H      -9.221563     -4.168802      0.235400
  H      -9.894971     -2.792635      1.119730
  H      -7.675847     -2.125799      1.878980
  H      -7.402759     -2.552620      0.188139
  H      -5.927683     -3.795913      2.162075
  H      -6.518130     -4.682195      0.740956
  H      -6.472878     -3.620426      5.406830
  H      -7.116865     -2.895093      3.913625
  H      -2.128695    -10.716903      9.454799
  H      -1.228357     -9.965607     10.774589
  H      -0.495164    -10.112138      9.175256
  H      -2.923022     -8.387821      9.866060
  H      -1.285684     -7.782729      9.601597
  H      -1.315295     -8.581511      7.271227
  H      -2.900153     -9.323689      7.509786
  H      -4.614682     -7.915480      8.406385
  H      -4.907794     -7.336695      6.756629
  H      -4.190314     -5.608136      9.166576
  H      -5.741310     -5.697790      8.349301
  H      -4.788401     -4.845841      6.258027
  H      -4.402950     -3.730605      7.603087
  H      -2.230205     -2.841444      6.349306
  H      -2.490185     -3.719012      9.217859
  H      -2.948330     -2.197919      8.468147
  H      -0.956276     -1.322259      9.318597
  H      -0.386247     -2.933282      9.747177
  H       1.123054     -2.406372      7.959099
  H      -0.132801     -1.538614      7.063240
  H      -0.033362     -4.529603      7.602202
  H      -0.044646     -3.775739      6.004348
  H      -2.118017     -5.766834      8.613509
  H      -1.118010     -6.277628      7.267720
  N      -4.680588     -2.617522      4.811270
  N      -5.116134     -1.454836      5.426697
  H      -5.841085     -1.028331      4.866147
  H      -4.341077     -0.812855      5.520637
  H      -5.483774     -1.675664      6.341985
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.024295437981
  N      -3.160697     -3.584882      2.240898
  C      -3.108436     -4.558079      1.156887
  C      -2.553651     -5.863883      1.718299
  N      -3.349368     -6.235446      2.906508
  C      -4.550698     -6.987102      2.515041
  C      -5.601552     -6.853793      3.608392
  N      -5.792716     -5.450880      3.978197
  Mo     -4.022670     -4.399996      3.890442
  N      -2.754927     -5.071389      5.320841
  C      -1.778408     -5.977406      4.731997
  C      -2.529926     -6.990372      3.877884
  H      -1.184472     -6.532291      5.466005
  H      -1.057976     -5.426190      4.100434
  H      -3.190233     -7.547260      4.551336
  H      -1.855133     -7.693210      3.361471
  H      -6.517191     -7.323161      3.222464
  H      -5.295377     -7.448052      4.490782
  H      -4.954094     -6.535452      1.599895
  H      -4.309482     -8.045013      2.313712
  H      -2.484508     -4.235306      0.318140
  H      -4.111571     -4.742149      0.727518
  H      -1.519283     -5.686076      2.034992
  H      -2.561207     -6.676564      0.973311
  C      -0.308614     -1.247802     -3.469704
  C      -1.014758     -0.998425     -2.137728
  C      -1.917009     -2.184961     -1.754442
  N      -2.667242     -2.081209     -0.510373
  C      -3.675967     -1.035992     -0.487244
  C      -4.574564     -1.273634      0.719414
  C      -3.762290     -1.207905      2.013001
  C      -2.600261     -2.240850      2.012725
  C      -1.610733     -1.944244      3.196384
  C      -1.185040     -0.468523      3.388981
  C       0.307775     -0.505664      3.744180
  C       0.827615     -1.688457      2.925391
  C      -0.274210     -2.734685      3.118871
  C      -1.833117     -2.033181      0.682046
  C     -10.569237     -0.195540      5.859199
  C     -10.334421     -1.705436      5.861924
  C      -8.883894     -2.029189      5.505900
  N      -8.641893     -3.438371      5.250125
  C      -8.801755     -4.268717      6.442856
  C      -8.130539     -5.633270      6.240286
  C      -8.131391     -6.001236      4.758662
  C      -7.209208     -5.040245      3.951917
  C      -7.715076     -4.993595      2.461263
  C      -9.160855     -4.469726      2.271530
  C      -9.123355     -3.613796      0.999427
  C      -7.743203     -2.958964      1.055666
  C      -6.838254     -4.091710      1.556310
  C      -7.340034     -3.659364      4.637685
  C      -1.357261     -9.951527      9.680589
  C      -1.933635     -8.583679      9.317662
  C      -2.274417     -8.493715      7.818847
  N      -2.930316     -7.276067      7.369127
  C      -4.332732     -7.144123      7.785364
  C      -4.630183     -5.747168      8.322227
  C      -4.218628     -4.702172      7.286677
  C      -2.741350     -4.871956      6.780686
  C      -1.918712     -3.582512      7.112385
  C      -2.122742     -2.964424      8.520964
  C      -0.761245     -2.352129      8.929668
  C       0.104147     -2.420242      7.663125
  C      -0.389949     -3.700289      6.990422
  C      -2.146870     -6.068185      7.558531
  H       0.334580     -0.401870     -3.734758
  H      -1.039763     -1.388112     -4.274501
  H       0.314622     -2.148301     -3.414916
  H      -1.622610     -0.086636     -2.210729
  H      -0.265414     -0.836370     -1.350784
  H      -2.649709     -2.346040     -2.560021
  H      -1.295947     -3.093139     -1.691891
  H      -3.226460     -0.021418     -0.418834
  H      -4.257339     -1.088572     -1.417930
  H      -5.380377     -0.528224      0.740523
  H      -5.028448     -2.266853      0.625260
  H      -3.371097     -0.190368      2.140024
  H      -4.415131     -1.442727      2.862434
  H      -2.149871     -2.296024      4.085603
  H      -1.308601      0.094609      2.455641
  H      -1.779789      0.040721      4.157417
  H       0.817336      0.437355      3.514113
  H       0.441774     -0.714448      4.813701
  H       0.911999     -1.403936      1.868010
  H       1.808724     -2.043736      3.261706
  H      -0.108615     -3.245546      4.074184
  H      -0.278743     -3.504749      2.340795
  H      -1.043782     -2.786251      0.565086
  H      -1.330864     -1.050012      0.769533
  H      -9.899166      0.298189      6.573721
  H     -10.379433      0.226024      4.865156
  H     -11.601304      0.037116      6.140462
  H     -10.576840     -2.111505      6.852024
  H     -10.990103     -2.192058      5.128238
  H      -8.222961     -1.647056      6.319840
  H      -8.627834     -1.478973      4.587465
  H      -9.877411     -4.402223      6.622386
  H      -8.371323     -3.766140      7.336995
  H      -7.091278     -5.604072      6.586752
  H      -8.656237     -6.393565      6.830256
  H      -7.820702     -7.043293      4.635872
  H      -9.151686     -5.913593      4.370702
  H      -7.666759     -6.026604      2.086822
  H      -9.883397     -5.289097      2.181885
  H      -9.449629     -3.856484      3.130776
  H      -9.191124     -4.253757      0.108597
  H      -9.942466     -2.885870      0.956931
  H      -7.756503     -2.125589      1.771657
  H      -7.418942     -2.561411      0.087189
  H      -5.957506     -3.729498      2.109131
  H      -6.472638     -4.665520      0.695260
  H      -6.544277     -3.607795      5.399312
  H      -7.163456     -2.869322      3.900121
  H      -2.078967    -10.747001      9.460739
  H      -1.108126     -9.999985     10.746043
  H      -0.444946    -10.151428      9.106089
  H      -2.841227     -8.399215      9.909750
  H      -1.208149     -7.800027      9.574327
  H      -1.343973     -8.605718      7.238901
  H      -2.926906     -9.337506      7.548540
  H      -4.588703     -7.898614      8.545303
  H      -4.982726     -7.330579      6.910657
  H      -4.107310     -5.586819      9.274920
  H      -5.703992     -5.662171      8.533570
  H      -4.856264     -4.827639      6.404245
  H      -4.385595     -3.701330      7.701742
  H      -2.242733     -2.844423      6.362050
  H      -2.435670     -3.723358      9.247311
  H      -2.903754     -2.194786      8.503884
  H      -0.864650     -1.329302      9.309020
  H      -0.298681     -2.952987      9.722469
  H       1.177434     -2.437782      7.884596
  H      -0.098749     -1.554812      7.018088
  H      -0.015302     -4.561042      7.558697
  H      -0.059007     -3.804553      5.951758
  H      -2.071464     -5.763621      8.619285
  H      -1.123588     -6.289195      7.235124
  N      -4.620987     -2.656141      4.797228
  N      -5.034197     -1.473074      5.415625
  H      -5.769796     -1.001780      4.863159
  H      -4.234137     -0.833190      5.512105
  H      -5.407160     -1.675010      6.355622
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.043521276266
  N      -3.161859     -3.601703      2.238495
  C      -3.107388     -4.569069      1.134387
  C      -2.535029     -5.868844      1.676899
  N      -3.323318     -6.258926      2.879001
  C      -4.535881     -7.019467      2.491986
  C      -5.570075     -6.892395      3.594860
  N      -5.754098     -5.478128      3.967532
  Mo     -4.006811     -4.414304      3.885540
  N      -2.739852     -5.099879      5.282966
  C      -1.742634     -6.006678      4.699167
  C      -2.485355     -7.021331      3.848613
  H      -1.152046     -6.556243      5.441380
  H      -1.014599     -5.453629      4.076534
  H      -3.141509     -7.591635      4.518875
  H      -1.810473     -7.712493      3.315119
  H      -6.492514     -7.354899      3.216568
  H      -5.263326     -7.490602      4.474716
  H      -4.947058     -6.565298      1.578374
  H      -4.284156     -8.074136      2.283806
  H      -2.491363     -4.225496      0.296596
  H      -4.110128     -4.752969      0.703741
  H      -1.496507     -5.690085      1.987304
  H      -2.548571     -6.682639      0.932041
  C      -0.367337     -1.213942     -3.465156
  C      -1.063093     -0.971148     -2.123721
  C      -1.970455     -2.153553     -1.740730
  N      -2.710312     -2.057390     -0.483636
  C      -3.717121     -1.003707     -0.438002
  C      -4.600772     -1.241887      0.780454
  C      -3.764926     -1.201803      2.062109
  C      -2.604253     -2.235073      2.036164
  C      -1.600073     -1.955525      3.210676
  C      -1.170415     -0.478062      3.418009
  C       0.330677     -0.520912      3.752670
  C       0.839021     -1.695813      2.908163
  C      -0.261975     -2.748803      3.099656
  C      -1.855469     -2.026579      0.698036
  C     -10.458379     -0.133764      5.858255
  C     -10.258188     -1.650934      5.879670
  C      -8.824400     -2.012039      5.494365
  N      -8.598212     -3.427917      5.255551
  C      -8.745205     -4.244211      6.466588
  C      -8.076097     -5.613703      6.271267
  C      -8.091012     -6.005172      4.792649
  C      -7.183437     -5.052945      3.958658
  C      -7.698279     -5.022148      2.471390
  C      -9.156778     -4.515004      2.287425
  C      -9.140864     -3.666992      1.005781
  C      -7.765198     -2.994297      1.044169
  C      -6.840132     -4.113562      1.547078
  C      -7.302866     -3.660537      4.629114
  C      -1.395955     -9.920640      9.745519
  C      -1.984780     -8.565010      9.347721
  C      -2.278145     -8.492545      7.838700
  N      -2.940744     -7.285392      7.353255
  C      -4.363098     -7.170294      7.728215
  C      -4.695867     -5.768337      8.238366
  C      -4.262884     -4.725089      7.206133
  C      -2.762456     -4.879190      6.753608
  C      -1.966706     -3.576919      7.092606
  C      -2.218360     -2.950187      8.494903
  C      -0.874065     -2.306241      8.930605
  C       0.025562     -2.370466      7.682000
  C      -0.430814     -3.665553      7.005482
  C      -2.177267     -6.063015      7.552915
  H       0.284185     -0.369585     -3.733935
  H      -1.106240     -1.343958     -4.271898
  H       0.253560     -2.123432     -3.426377
  H      -1.666492     -0.050311     -2.182378
  H      -0.305513     -0.813844     -1.337588
  H      -2.712467     -2.305210     -2.544577
  H      -1.354426     -3.071010     -1.694753
  H      -3.258902      0.010572     -0.368763
  H      -4.309939     -1.043122     -1.365801
  H      -5.400496     -0.485139      0.823776
  H      -5.081380     -2.226676      0.680249
  H      -3.358202     -0.187144      2.198280
  H      -4.396831     -1.439927      2.931059
  H      -2.130832     -2.303854      4.108770
  H      -1.308527      0.099728      2.490784
  H      -1.760940      0.024862      4.199704
  H       0.839989      0.428855      3.531871
  H       0.480866     -0.744960      4.822038
  H       0.907467     -1.393328      1.849810
  H       1.830825     -2.055991      3.219504
  H      -0.082334     -3.280914      4.044861
  H      -0.278688     -3.509899      2.306232
  H      -1.068978     -2.786633      0.565875
  H      -1.336507     -1.049643      0.790935
  H      -9.755751      0.359973      6.549682
  H     -10.283205      0.271863      4.849134
  H     -11.479747      0.135745      6.162789
  H     -10.487505     -2.040144      6.884439
  H     -10.944713     -2.139206      5.169114
  H      -8.136054     -1.625019      6.291522
  H      -8.575087     -1.476322      4.560732
  H      -9.820186     -4.369835      6.671553
  H      -8.296593     -3.726197      7.347595
  H      -7.030685     -5.574516      6.610652
  H      -8.589984     -6.368445      6.883755
  H      -7.782197     -7.051518      4.674805
  H      -9.117707     -5.926816      4.407483
  H      -7.640248     -6.060987      2.106023
  H      -9.873194     -5.346247      2.215296
  H      -9.448973     -3.897215      3.148991
  H      -9.208530     -4.317028      0.116746
  H      -9.974597     -2.949978      0.960243
  H      -7.781778     -2.153700      1.760154
  H      -7.447812     -2.589620      0.071879
  H      -5.958191     -3.728806      2.082711
  H      -6.464307     -4.691181      0.688505
  H      -6.492430     -3.598277      5.381885
  H      -7.125565     -2.873348      3.881851
  H      -2.097437    -10.736987      9.510781
  H      -1.178304     -9.959204     10.822903
  H      -0.457197    -10.115892      9.202471
  H      -2.917856     -8.388706      9.910005
  H      -1.284291     -7.760046      9.624808
  H      -1.324455     -8.598058      7.288287
  H      -2.905828     -9.354648      7.552641
  H      -4.627226     -7.920287      8.493861
  H      -4.992028     -7.387080      6.841843
  H      -4.209225     -5.589467      9.210816
  H      -5.781337     -5.693386      8.411551
  H      -4.881270     -4.867808      6.310698
  H      -4.457719     -3.714183      7.591052
  H      -2.291977     -2.847777      6.329523
  H      -2.538202     -3.710884      9.223075
  H      -3.020776     -2.198381      8.451952
  H      -1.003473     -1.280020      9.303764
  H      -0.418292     -2.893593      9.742471
  H       1.097755     -2.363201      7.927405
  H      -0.176275     -1.510300      7.021130
  H      -0.053847     -4.519499      7.591916
  H      -0.068077     -3.777263      5.973831
  H      -2.130858     -5.740311      8.613124
  H      -1.137981     -6.270661      7.266304
  N      -4.523394     -2.761092      4.754629
  N      -4.905459     -1.572703      5.384636
  H      -5.654134     -1.059878      4.861970
  H      -4.089399     -0.935041      5.475322
  H      -5.264747     -1.761772      6.344868
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.050970892466
  N      -3.175531     -3.602622      2.262841
  C      -3.109916     -4.566246      1.152126
  C      -2.532224     -5.860130      1.688171
  N      -3.327479     -6.260504      2.885773
  C      -4.536923     -7.026554      2.484152
  C      -5.577207     -6.897835      3.574953
  N      -5.757846     -5.478767      3.942305
  Mo     -4.033890     -4.398567      3.904643
  N      -2.789254     -5.110296      5.284402
  C      -1.770586     -6.011625      4.721768
  C      -2.490642     -7.026923      3.859464
  H      -1.198468     -6.554598      5.485458
  H      -1.028278     -5.451954      4.123876
  H      -3.152255     -7.611568      4.511779
  H      -1.806855     -7.704203      3.319885
  H      -6.502345     -7.352012      3.191937
  H      -5.286709     -7.492719      4.461582
  H      -4.932675     -6.574247      1.562968
  H      -4.273087     -8.079085      2.280068
  H      -2.492591     -4.207791      0.321814
  H      -4.109425     -4.745957      0.714380
  H      -1.496272     -5.683793      2.008545
  H      -2.541620     -6.675787      0.945159
  C      -0.372162     -1.235571     -3.426125
  C      -1.069467     -0.987240     -2.087604
  C      -1.986073     -2.160680     -1.705790
  N      -2.725920     -2.059837     -0.448014
  C      -3.724359     -0.997231     -0.405366
  C      -4.604597     -1.214180      0.818071
  C      -3.760723     -1.186576      2.092574
  C      -2.609492     -2.226439      2.070146
  C      -1.595916     -1.956181      3.234372
  C      -1.124053     -0.484658      3.410604
  C       0.377364     -0.562235      3.738175
  C       0.847891     -1.769374      2.917169
  C      -0.280710     -2.788607      3.133232
  C      -1.865569     -2.034944      0.728762
  C     -10.407095     -0.115716      5.894414
  C     -10.238502     -1.635806      5.889643
  C      -8.819464     -2.016577      5.475183
  N      -8.611273     -3.431218      5.219212
  C      -8.764211     -4.257315      6.425317
  C      -8.098426     -5.628249      6.223597
  C      -8.098461     -6.009779      4.744416
  C      -7.193526     -5.048201      3.922917
  C      -7.685919     -5.010574      2.433442
  C      -9.159137     -4.546813      2.237015
  C      -9.154223     -3.681484      0.967236
  C      -7.800492     -2.967069      1.034052
  C      -6.845755     -4.063480      1.532311
  C      -7.312727     -3.661961      4.600728
  C      -1.304701     -9.888438      9.704468
  C      -1.925137     -8.542847      9.324889
  C      -2.265723     -8.473176      7.827544
  N      -2.956205     -7.272465      7.362748
  C      -4.363704     -7.169973      7.797945
  C      -4.686065     -5.768132      8.309437
  C      -4.300772     -4.731957      7.252204
  C      -2.811654     -4.868037      6.761708
  C      -2.024085     -3.561863      7.081039
  C      -2.252035     -2.943116      8.493153
  C      -0.905388     -2.283896      8.899658
  C      -0.034319     -2.332446      7.629687
  C      -0.491045     -3.628154      6.954346
  C      -2.194912     -6.045561      7.538408
  H       0.288477     -0.398751     -3.697658
  H      -1.107763     -1.361014     -4.237441
  H       0.242186     -2.150336     -3.388574
  H      -1.664242     -0.059972     -2.146173
  H      -0.313528     -0.830549     -1.298988
  H      -2.727653     -2.308747     -2.511192
  H      -1.379253     -3.084839     -1.660012
  H      -3.257195      0.014177     -0.348260
  H      -4.318568     -1.037867     -1.332227
  H      -5.390210     -0.442044      0.864441
  H      -5.112571     -2.185725      0.722497
  H      -3.337541     -0.177677      2.225382
  H      -4.384824     -1.411219      2.968863
  H      -2.131964     -2.261539      4.144602
  H      -1.252048      0.079809      2.472895
  H      -1.699775      0.051147      4.182134
  H       0.912498      0.368603      3.497897
  H       0.528471     -0.766632      4.811451
  H       0.918409     -1.490143      1.852012
  H       1.833057     -2.149562      3.226300
  H      -0.111712     -3.311369      4.086375
  H      -0.323355     -3.564575      2.355420
  H      -1.086756     -2.803061      0.597765
  H      -1.328568     -1.066242      0.816368
  H      -9.676407      0.355261      6.573695
  H     -10.247951      0.302734      4.887322
  H     -11.413050      0.176882      6.228592
  H     -10.460292     -2.038186      6.891626
  H     -10.947512     -2.101789      5.185181
  H      -8.111197     -1.645848      6.265644
  H      -8.575097     -1.473779      4.544062
  H      -9.839212     -4.375845      6.633622
  H      -8.312798     -3.743940      7.308317
  H      -7.056463     -5.594668      6.575702
  H      -8.616638     -6.386409      6.828653
  H      -7.784663     -7.053938      4.617170
  H      -9.122201     -5.937893      4.347828
  H      -7.591317     -6.042073      2.055469
  H      -9.849353     -5.399123      2.151671
  H      -9.480571     -3.949982      3.104152
  H      -9.189911     -4.320482      0.067623
  H     -10.011569     -2.992861      0.917270
  H      -7.852513     -2.140681      1.766283
  H      -7.479744     -2.528599      0.077270
  H      -5.981343     -3.654928      2.078126
  H      -6.435949     -4.617642      0.673326
  H      -6.507009     -3.604948      5.359623
  H      -7.122254     -2.866598      3.863893
  H      -1.999636    -10.717305      9.492384
  H      -1.051192     -9.927808     10.774316
  H      -0.379909    -10.074437      9.133568
  H      -2.842791     -8.378705      9.916837
  H      -1.231768     -7.725096      9.584164
  H      -1.329735     -8.571405      7.245469
  H      -2.891292     -9.342939      7.559107
  H      -4.583575     -7.915412      8.582180
  H      -5.032922     -7.404470      6.945461
  H      -4.166093     -5.577064      9.262600
  H      -5.764531     -5.698032      8.523984
  H      -4.956950     -4.892286      6.387612
  H      -4.496441     -3.715281      7.623750
  H      -2.380502     -2.833600      6.330388
  H      -2.546723     -3.709900      9.226004
  H      -3.068600     -2.204727      8.472917
  H      -1.035995     -1.262193      9.285175
  H      -0.424089     -2.870614      9.697528
  H       1.043693     -2.309606      7.847672
  H      -0.261268     -1.470246      6.979018
  H      -0.089864     -4.482760      7.525172
  H      -0.150571     -3.732530      5.914004
  H      -2.111814     -5.717810      8.596254
  H      -1.162865     -6.244683      7.218446
  N      -4.486166     -2.828924      4.726128
  N      -4.838913     -1.641434      5.353740
  H      -5.585504     -1.095730      4.854100
  H      -4.014652     -1.013137      5.447250
  H      -5.193902     -1.819227      6.317838
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.053124474103
  N      -3.125165     -3.615507      2.262865
  C      -3.071639     -4.570069      1.147359
  C      -2.492608     -5.867254      1.671412
  N      -3.284569     -6.276569      2.865369
  C      -4.488308     -7.044365      2.455865
  C      -5.544095     -6.906989      3.530507
  N      -5.723635     -5.488280      3.892558
  Mo     -4.004350     -4.406930      3.900120
  N      -2.791736     -5.154803      5.282591
  C      -1.753086     -6.036169      4.728237
  C      -2.443247     -7.043879      3.831272
  H      -1.196770     -6.585049      5.496521
  H      -1.003424     -5.457203      4.159517
  H      -3.099981     -7.659097      4.459025
  H      -1.739853     -7.694124      3.283909
  H      -6.467855     -7.355405      3.137614
  H      -5.270903     -7.498599      4.424477
  H      -4.868643     -6.599656      1.525285
  H      -4.221450     -8.098268      2.262542
  H      -2.461989     -4.205804      0.314975
  H      -4.076300     -4.743005      0.719066
  H      -1.456454     -5.695525      1.992098
  H      -2.503088     -6.677704      0.922554
  C      -0.501288     -1.118684     -3.456048
  C      -1.162192     -0.902575     -2.095202
  C      -2.061704     -2.088416     -1.713791
  N      -2.763025     -2.021235     -0.433016
  C      -3.764022     -0.965394     -0.341344
  C      -4.600033     -1.187388      0.911889
  C      -3.710671     -1.193403      2.154027
  C      -2.565180     -2.235071      2.076370
  C      -1.512416     -1.997650      3.208425
  C      -1.021464     -0.535387      3.409413
  C       0.482992     -0.638790      3.705889
  C       0.924020     -1.818599      2.832965
  C      -0.209622     -2.834230      3.032472
  C      -1.865630     -2.019932      0.714680
  C     -10.383490     -0.150558      5.974381
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  C      -8.788156     -2.024735      5.445994
  N      -8.576963     -3.437866      5.182641
  C      -8.725189     -4.260381      6.390757
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  C      -8.057542     -6.016519      4.716793
  C      -7.158626     -5.054001      3.890081
  C      -7.650323     -5.016739      2.403749
  C      -9.145529     -4.632577      2.206962
  C      -9.179061     -3.743557      0.954619
  C      -7.868060     -2.957134      1.050072
  C      -6.859617     -4.012965      1.523702
  C      -7.275911     -3.668539      4.568437
  C      -1.411180     -9.835802      9.859798
  C      -2.034652     -8.505795      9.438300
  C      -2.327267     -8.464982      7.930367
  N      -3.003339     -7.275150      7.421395
  C      -4.417241     -7.159036      7.826873
  C      -4.753972     -5.740994      8.277715
  C      -4.329426     -4.740078      7.202653
  C      -2.831197     -4.887722      6.758248
  C      -2.047473     -3.576541      7.062014
  C      -2.289876     -2.922326      8.455307
  C      -0.949698     -2.248932      8.855387
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  C      -0.514431     -3.646364      6.956050
  C      -2.239430     -6.049059      7.580595
  H       0.146319     -0.273562     -3.729206
  H      -1.256865     -1.232395     -4.249017
  H       0.118754     -2.029022     -3.455162
  H      -1.761304      0.022518     -2.116817
  H      -0.386162     -0.757907     -1.325295
  H      -2.825552     -2.222991     -2.499460
  H      -1.450767     -3.010040     -1.707245
  H      -3.301113      0.048071     -0.299491
  H      -4.391899     -1.003444     -1.244935
  H      -5.366063     -0.400372      0.999542
  H      -5.133828     -2.144647      0.820657
  H      -3.277080     -0.189750      2.289292
  H      -4.306187     -1.426883      3.045234
  H      -2.013671     -2.327053      4.130080
  H      -1.162607      0.054331      2.490424
  H      -1.575176     -0.013252      4.204693
  H       1.023768      0.294085      3.491536
  H       0.649873     -0.884733      4.768144
  H       0.976714     -1.500869      1.778556
  H       1.910565     -2.218936      3.107165
  H      -0.019584     -3.404773      3.951490
  H      -0.282597     -3.570090      2.220336
  H      -1.092902     -2.785246      0.545131
  H      -1.323176     -1.054800      0.800393
  H      -9.636212      0.309356      6.640917
  H     -10.267111      0.302405      4.977664
  H     -11.378973      0.118505      6.353287
  H     -10.388995     -2.104334      6.905453
  H     -10.922823     -2.115742      5.215905
  H      -8.056659     -1.647286      6.210649
  H      -8.584336     -1.478739      4.508069
  H      -9.798275     -4.374627      6.606756
  H      -8.268014     -3.744339      7.268238
  H      -7.026169     -5.605971      6.555101
  H      -8.590346     -6.387718      6.796085
  H      -7.738953     -7.058392      4.592155
  H      -9.080795     -5.954630      4.319429
  H      -7.498222     -6.034059      2.008449
  H      -9.787672     -5.518951      2.105179
  H      -9.502262     -4.070148      3.082282
  H      -9.171875     -4.363980      0.042518
  H     -10.072415     -3.103535      0.910010
  H      -7.969721     -2.158248      1.805734
  H      -7.563241     -2.472798      0.111166
  H      -6.013732     -3.573775      2.074177
  H      -6.425784     -4.529255      0.653966
  H      -6.473686     -3.610744      5.329982
  H      -7.082525     -2.872875      3.833891
  H      -2.087561    -10.676431      9.639834
  H      -1.191563     -9.855521     10.936647
  H      -0.467200    -10.020157      9.323020
  H      -2.971144     -8.341810      9.998201
  H      -1.360325     -7.676000      9.705913
  H      -1.374645     -8.573630      7.379603
  H      -2.942889     -9.339795      7.658430
  H      -4.648009     -7.873251      8.635889
  H      -5.069028     -7.429855      6.972834
  H      -4.270172     -5.519842      9.242246
  H      -5.838790     -5.662535      8.450124
  H      -4.963340     -4.919573      6.323955
  H      -4.531320     -3.712710      7.539129
  H      -2.389861     -2.864158      6.290907
  H      -2.589295     -3.669165      9.204956
  H      -3.107833     -2.187917      8.408852
  H      -1.084889     -1.218195      9.211559
  H      -0.476790     -2.811565      9.674282
  H       1.009943     -2.303077      7.827171
  H      -0.282447     -1.490914      6.919047
  H      -0.121948     -4.484679      7.554441
  H      -0.161531     -3.781174      5.925654
  H      -2.172758     -5.694435      8.630687
  H      -1.202654     -6.261810      7.291539
  N      -4.432553     -2.835023      4.730401
  N      -4.766060     -1.649531      5.361553
  H      -5.515453     -1.095205      4.877806
  H      -3.940073     -1.025778      5.449853
  H      -5.111517     -1.828930      6.325561
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.053704176112
  N      -3.187969     -3.563103      2.228356
  C      -3.143076     -4.520922      1.119918
  C      -2.529996     -5.805729      1.629742
  N      -3.290484     -6.230724      2.832527
  C      -4.487733     -7.013361      2.444442
  C      -5.531533     -6.879316      3.530347
  N      -5.719912     -5.463347      3.885013
  Mo     -4.028059     -4.350594      3.899984
  N      -2.807935     -5.129942      5.251233
  C      -1.751451     -5.979163      4.689466
  C      -2.420255     -6.985595      3.774237
  H      -1.194142     -6.526670      5.456074
  H      -1.011803     -5.375204      4.134691
  H      -3.053878     -7.636681      4.389468
  H      -1.702910     -7.603691      3.208690
  H      -6.458917     -7.335617      3.155257
  H      -5.242391     -7.458605      4.427590
  H      -4.881291     -6.580387      1.514449
  H      -4.211338     -8.065277      2.253681
  H      -2.564362     -4.145436      0.271465
  H      -4.156235     -4.711690      0.719739
  H      -1.491871     -5.617236      1.933176
  H      -2.536905     -6.615582      0.879832
  C      -0.260005     -1.237774     -3.415509
  C      -0.984940     -0.980728     -2.096968
  C      -1.922571     -2.142859     -1.737697
  N      -2.684258     -2.039558     -0.495451
  C      -3.668636     -0.967259     -0.482910
  C      -4.561735     -1.118653      0.740058
  C      -3.728879     -1.123505      2.019133
  C      -2.607373     -2.190863      2.025723
  C      -1.603743     -1.938286      3.193157
  C      -1.043525     -0.493850      3.333014
  C       0.432055     -0.657988      3.722860
  C       0.854136     -1.910471      2.950370
  C      -0.343104     -2.850300      3.139317
  C      -1.842362     -2.024915      0.691294
  C     -10.414305     -0.194176      6.137302
  C     -10.190097     -1.701631      6.037001
  C      -8.799199     -2.024200      5.493886
  N      -8.571177     -3.436827      5.237437
  C      -8.670859     -4.240689      6.462674
  C      -8.002991     -5.609800      6.273290
  C      -8.017663     -6.011346      4.803491
  C      -7.159202     -5.045915      3.937042
  C      -7.686146     -5.038114      2.467033
  C      -9.182555     -4.651811      2.291698
  C      -9.231898     -3.788762      1.022841
  C      -7.913891     -3.011282      1.080584
  C      -6.906696     -4.069961      1.544620
  C      -7.278139     -3.654845      4.601473
  C      -1.375635     -9.847051      9.772700
  C      -2.034720     -8.529400      9.373685
  C      -2.306683     -8.462314      7.863354
  N      -2.999943     -7.277245      7.369011
  C      -4.415744     -7.193097      7.769854
  C      -4.787358     -5.783191      8.212796
  C      -4.359817     -4.774973      7.147624
  C      -2.856435     -4.880924      6.732133
  C      -2.106529     -3.558631      7.062325
  C      -2.335980     -2.956052      8.480381
  C      -1.009368     -2.254891      8.870212
  C      -0.152990     -2.270306      7.593092
  C      -0.576768     -3.573432      6.916706
  C      -2.255165     -6.043513      7.548737
  H       0.414203     -0.410692     -3.675064
  H      -0.974213     -1.358479     -4.243426
  H       0.343850     -2.156071     -3.363807
  H      -1.563765     -0.046322     -2.167779
  H      -0.247145     -0.831174     -1.292590
  H      -2.647917     -2.282597     -2.557118
  H      -1.330194     -3.073996     -1.682919
  H      -3.192282      0.040136     -0.466764
  H      -4.259304     -1.031950     -1.409131
  H      -5.292554     -0.295756      0.772624
  H      -5.135761     -2.050723      0.651250
  H      -3.273570     -0.128624      2.147346
  H      -4.373694     -1.310849      2.881895
  H      -2.165632     -2.182748      4.106660
  H      -1.102508      0.044251      2.375355
  H      -1.609349      0.105183      4.061473
  H       1.036321      0.229173      3.489418
  H       0.523494     -0.845879      4.805140
  H       0.984022     -1.662237      1.884954
  H       1.799082     -2.344161      3.304821
  H      -0.234868     -3.379873      4.094295
  H      -0.412212     -3.624647      2.365355
  H      -1.076309     -2.805237      0.578018
  H      -1.285152     -1.068745      0.774833
  H      -9.646383      0.278342      6.768198
  H     -10.369140      0.279871      5.145856
  H     -11.392962      0.039833      6.575588
  H     -10.324697     -2.161490      7.027528
  H     -10.939999     -2.156539      5.371371
  H      -8.036404     -1.620912      6.212021
  H      -8.660105     -1.485070      4.541322
  H      -9.733548     -4.361296      6.717641
  H      -8.191253     -3.703364      7.314167
  H      -6.961068     -5.574840      6.622014
  H      -8.515000     -6.359570      6.891783
  H      -7.683406     -7.047878      4.685763
  H      -9.050621     -5.980162      4.431351
  H      -7.551230     -6.065351      2.094231
  H      -9.832763     -5.534763      2.227014
  H      -9.516177     -4.065043      3.159736
  H      -9.245712     -4.426140      0.123837
  H     -10.120539     -3.143736      0.980284
  H      -7.993635     -2.205524      1.830074
  H      -7.622367     -2.538541      0.132451
  H      -6.033434     -3.636378      2.054562
  H      -6.511724     -4.613624      0.673816
  H      -6.464415     -3.572765      5.347455
  H      -7.109903     -2.863784      3.857249
  H      -2.019951    -10.703153      9.523706
  H      -1.169993     -9.886973     10.850721
  H      -0.419798     -9.989595      9.246790
  H      -2.981402     -8.406217      9.924687
  H      -1.391135     -7.686182      9.670322
  H      -1.345880     -8.540215      7.323837
  H      -2.899010     -9.343369      7.563749
  H      -4.630960     -7.907696      8.582167
  H      -5.056470     -7.483094      6.915009
  H      -4.328508     -5.555428      9.186830
  H      -5.876012     -5.724096      8.362902
  H      -4.975553     -4.960578      6.255660
  H      -4.589966     -3.753475      7.483883
  H      -2.485661     -2.831830      6.324111
  H      -2.594766     -3.733605      9.212017
  H      -3.176690     -2.247291      8.477002
  H      -1.165596     -1.243096      9.266891
  H      -0.500619     -2.829959      9.657391
  H       0.924437     -2.211583      7.797352
  H      -0.411664     -1.414271      6.947224
  H      -0.143276     -4.419310      7.472843
  H      -0.246177     -3.660426      5.875542
  H      -2.193994     -5.700776      8.602965
  H      -1.214240     -6.238273      7.266489
  N      -4.416353     -2.773352      4.760970
  N      -4.726355     -1.597087      5.409581
  H      -5.494960     -1.037239      4.965051
  H      -3.904861     -0.968195      5.481094
  H      -5.040135     -1.790290      6.378350
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.054940552263
  N      -3.165946     -3.580634      2.256214
  C      -3.125003     -4.545206      1.156369
  C      -2.509447     -5.827336      1.667205
  N      -3.275090     -6.252314      2.863270
  C      -4.478881     -7.019108      2.474759
  C      -5.519620     -6.868831      3.559418
  N      -5.694223     -5.449861      3.893911
  Mo     -4.003008     -4.349287      3.946245
  N      -2.806578     -5.174892      5.289515
  C      -1.754187     -6.028290      4.735810
  C      -2.422822     -7.018488      3.804907
  H      -1.218328     -6.586372      5.511648
  H      -1.001381     -5.429178      4.195413
  H      -3.068024     -7.673683      4.404680
  H      -1.705002     -7.638363      3.242728
  H      -6.452929     -7.321206      3.194026
  H      -5.230445     -7.435846      4.465031
  H      -4.865445     -6.583296      1.543287
  H      -4.216910     -8.074521      2.284720
  H      -2.555622     -4.171200      0.301125
  H      -4.141252     -4.739696      0.765430
  H      -1.473158     -5.637791      1.976363
  H      -2.509191     -6.637016      0.916876
  C      -0.296469     -1.252761     -3.422864
  C      -1.039616     -1.001180     -2.114335
  C      -1.931954     -2.193595     -1.740296
  N      -2.704233     -2.101613     -0.503640
  C      -3.731708     -1.072569     -0.518256
  C      -4.618488     -1.225940      0.707921
  C      -3.789156     -1.166622      1.986002
  C      -2.634105     -2.191934      2.022464
  C      -1.648759     -1.868367      3.184614
  C      -1.219495     -0.381951      3.346017
  C       0.260331     -0.422872      3.746845
  C       0.797332     -1.613850      2.950468
  C      -0.311894     -2.661316      3.105955
  C      -1.869644     -2.031580      0.685483
  C     -10.389863     -0.110329      5.995293
  C     -10.173307     -1.618566      5.904503
  C      -8.774630     -1.958727      5.395007
  N      -8.550034     -3.379045      5.175895
  C      -8.681932     -4.156691      6.415667
  C      -8.029333     -5.538529      6.268099
  C      -8.006372     -5.965822      4.807723
  C      -7.130570     -5.018254      3.938050
  C      -7.655190     -5.026619      2.468655
  C      -9.158297     -4.666443      2.297249
  C      -9.228607     -3.821395      1.019261
  C      -7.924739     -3.021744      1.061708
  C      -6.895510     -4.058443      1.530228
  C      -7.242068     -3.617690      4.579645
  C      -1.376789     -9.979769      9.664073
  C      -2.019410     -8.638245      9.325409
  C      -2.365047     -8.533329      7.832499
  N      -3.038688     -7.315848      7.393115
  C      -4.426599     -7.187869      7.870129
  C      -4.727158     -5.763609      8.316899
  C      -4.316032     -4.783711      7.220699
  C      -2.830083     -4.923733      6.771369
  C      -2.035136     -3.630541      7.097225
  C      -2.298282     -2.974879      8.485192
  C      -0.960260     -2.319482      8.910815
  C      -0.049014     -2.419090      7.677132
  C      -0.503511     -3.723227      7.024624
  C      -2.241540     -6.113380      7.556720
  H       0.344749     -0.404218     -3.695203
  H      -0.998752     -1.418775     -4.252714
  H       0.344416     -2.143765     -3.350781
  H      -1.653608     -0.091656     -2.204915
  H      -0.313771     -0.807600     -1.308869
  H      -2.646004     -2.376515     -2.560823
  H      -1.303504     -3.099307     -1.667665
  H      -3.299932     -0.045295     -0.532297
  H      -4.319019     -1.187096     -1.441849
  H      -5.378797     -0.429963      0.718329
  H      -5.153344     -2.181862      0.643340
  H      -3.365401     -0.154092      2.083082
  H      -4.431507     -1.345194      2.852749
  H      -2.176764     -2.176369      4.099157
  H      -1.320106      0.162140      2.395635
  H      -1.840642      0.155053      4.077472
  H       0.785791      0.519469      3.541750
  H       0.358242     -0.627442      4.825272
  H       0.911299     -1.329712      1.892304
  H       1.775051     -1.969703      3.301921
  H      -0.156730     -3.212680      4.041254
  H      -0.310986     -3.411433      2.306303
  H      -1.076804     -2.787200      0.593092
  H      -1.344561     -1.056428      0.747467
  H      -9.638792      0.360623      6.646569
  H     -10.314834      0.362591      5.005409
  H     -11.379158      0.130669      6.404209
  H     -10.336882     -2.073458      6.892489
  H     -10.912894     -2.070122      5.225274
  H      -8.023010     -1.544716      6.118263
  H      -8.610512     -1.441560      4.434742
  H      -9.749542     -4.258072      6.655313
  H      -8.209974     -3.607435      7.263871
  H      -7.000068     -5.517312      6.650003
  H      -8.572064     -6.270346      6.881767
  H      -7.669992     -7.004433      4.717690
  H      -9.030926     -5.946053      4.412934
  H      -7.508630     -6.054853      2.104686
  H      -9.795981     -5.559204      2.251032
  H      -9.494246     -4.070265      3.158457
  H      -9.235716     -4.469763      0.128438
  H     -10.128319     -3.192675      0.972618
  H      -8.015146     -2.211168      1.804385
  H      -7.651685     -2.553596      0.106362
  H      -6.020773     -3.608510      2.023975
  H      -6.502297     -4.607826      0.662103
  H      -6.448210     -3.529325      5.345883
  H      -7.045131     -2.837730      3.830823
  H      -2.054215    -10.814043      9.430738
  H      -1.118670    -10.048946     10.728954
  H      -0.452617    -10.135843      9.088522
  H      -2.931748     -8.500941      9.927638
  H      -1.338675     -7.818666      9.604645
  H      -1.436762     -8.635021      7.243399
  H      -3.002530     -9.387741      7.548695
  H      -4.618911     -7.887844      8.700685
  H      -5.120943     -7.462618      7.053252
  H      -4.212021     -5.544636      9.264261
  H      -5.803076     -5.663568      8.521320
  H      -4.961112     -4.971021      6.349922
  H      -4.518717     -3.752573      7.546564
  H      -2.341612     -2.909928      6.321348
  H      -2.622815     -3.716192      9.227485
  H      -3.106185     -2.231271      8.424500
  H      -1.086707     -1.289032      9.267395
  H      -0.514225     -2.888281      9.739339
  H       1.019399     -2.401983      7.929247
  H      -0.236001     -1.576022      6.991136
  H      -0.138036     -4.569814      7.626687
  H      -0.129747     -3.861171      6.004481
  H      -2.123827     -5.784795      8.610553
  H      -1.220072     -6.343825      7.230619
  N      -4.342620     -2.762083      4.810561
  N      -4.633888     -1.584286      5.459471
  H      -5.410380     -1.022619      5.033027
  H      -3.813469     -0.953131      5.517435
  H      -4.930836     -1.777014      6.432634
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.055304057681
  N      -3.119682     -3.618158      2.300675
  C      -3.075362     -4.580233      1.199046
  C      -2.458328     -5.861412      1.715409
  N      -3.229147     -6.289826      2.908762
  C      -4.430860     -7.059799      2.520189
  C      -5.480021     -6.895908      3.594731
  N      -5.658712     -5.470511      3.891909
  Mo     -3.969536     -4.380165      3.985087
  N      -2.796360     -5.211716      5.347857
  C      -1.731399     -6.051215      4.798660
  C      -2.384517     -7.047616      3.863225
  H      -1.192897     -6.605470      5.575864
  H      -0.982882     -5.445004      4.259004
  H      -3.030966     -7.706206      4.458476
  H      -1.655361     -7.666977      3.314692
  H      -6.408409     -7.362849      3.235479
  H      -5.187975     -7.439998      4.513737
  H      -4.813734     -6.635011      1.581713
  H      -4.171059     -8.117908      2.343593
  H      -2.506418     -4.205511      0.343439
  H      -4.089707     -4.780847      0.805472
  H      -1.424403     -5.666206      2.030707
  H      -2.448626     -6.669775      0.963652
  C      -0.640952     -0.941175     -3.441022
  C      -1.307373     -0.777726     -2.077448
  C      -2.147188     -2.011788     -1.715389
  N      -2.846025     -2.005458     -0.431330
  C      -3.901814     -1.010156     -0.327062
  C      -4.707244     -1.266106      0.937444
  C      -3.803447     -1.227295      2.165017
  C      -2.620425     -2.217947      2.085418
  C      -1.579117     -1.909871      3.208195
  C      -1.085457     -0.439672      3.322958
  C       0.397773     -0.534562      3.703458
  C       0.872340     -1.765639      2.926659
  C      -0.278211     -2.761645      3.122626
  C      -1.943171     -1.983215      0.711141
  C     -10.389416     -0.046797      5.651388
  C     -10.173778     -1.557924      5.626644
  C      -8.752722     -1.921168      5.204449
  N      -8.521363     -3.349731      5.050479
  C      -8.693526     -4.089342      6.308843
  C      -8.052799     -5.482696      6.214685
  C      -7.993030     -5.952583      4.767677
  C      -7.092330     -5.032223      3.893894
  C      -7.594586     -5.067224      2.412971
  C      -9.105015     -4.750095      2.216365
  C      -9.183506     -3.923100      0.927219
  C      -7.906713     -3.082392      0.979419
  C      -6.851450     -4.081320      1.475230
  C      -7.200140     -3.613640      4.493714
  C      -1.438464    -10.003023      9.742287
  C      -2.049261     -8.644433      9.409143
  C      -2.445817     -8.547340      7.927908
  N      -3.090998     -7.311577      7.494756
  C      -4.460217     -7.131659      8.010143
  C      -4.704701     -5.684781      8.421312
  C      -4.291301     -4.752612      7.284990
  C      -2.812198     -4.941815      6.825137
  C      -1.972069     -3.669632      7.117230
  C      -2.159650     -3.010387      8.514918
  C      -0.788864     -2.384985      8.880617
  C       0.066945     -2.508463      7.608880
  C      -0.446460     -3.802898      6.979957
  C      -2.253750     -6.132919      7.629926
  H      -0.038688     -0.061561     -3.706033
  H      -1.390011     -1.083472     -4.234449
  H       0.024926     -1.817337     -3.455129
  H      -1.947087      0.118957     -2.081827
  H      -0.537027     -0.608491     -1.307834
  H      -2.905694     -2.170178     -2.500990
  H      -1.493030     -2.902618     -1.729189
  H      -3.501630      0.030070     -0.303462
  H      -4.540096     -1.089481     -1.220650
  H      -5.502060     -0.510231      1.032017
  H      -5.194455     -2.247446      0.856403
  H      -3.405046     -0.206147      2.275219
  H      -4.386753     -1.459061      3.067864
  H      -2.092401     -2.169998      4.144386
  H      -1.177006      0.082353      2.358644
  H      -1.672311      0.143311      4.048679
  H       0.959599      0.380068      3.468498
  H       0.503422     -0.718288      4.785834
  H       0.982557     -1.510444      1.860051
  H       1.839739     -2.154942      3.272879
  H      -0.130541     -3.300416      4.068177
  H      -0.323960     -3.527826      2.339173
  H      -1.151760     -2.725686      0.532128
  H      -1.423480     -1.005866      0.790909
  H      -9.684805      0.445630      6.338759
  H     -10.243848      0.393345      4.653485
  H     -11.405489      0.207392      5.980710
  H     -10.391615     -1.975559      6.621078
  H     -10.879283     -2.032607      4.926111
  H      -8.036383     -1.481353      5.948364
  H      -8.535106     -1.441573      4.235050
  H      -9.768384     -4.174546      6.522072
  H      -8.237653     -3.521333      7.154243
  H      -7.034829     -5.463877      6.625958
  H      -8.621802     -6.192863      6.830833
  H      -7.654703     -6.994544      4.718632
  H      -9.007607     -5.942817      4.346182
  H      -7.414244     -6.093781      2.058582
  H      -9.716762     -5.661251      2.171060
  H      -9.469176     -4.152646      3.065137
  H      -9.156569     -4.582103      0.043762
  H     -10.102103     -3.323119      0.860457
  H      -8.034664     -2.266260      1.711220
  H      -7.639186     -2.618923      0.019859
  H      -5.998233     -3.598685      1.977004
  H      -6.428479     -4.625902      0.617381
  H      -6.422679     -3.506445      5.275382
  H      -6.979399     -2.857145      3.726343
  H      -2.150642    -10.817809      9.542975
  H      -1.145574    -10.067723     10.799020
  H      -0.540050    -10.194896      9.136361
  H      -2.933945     -8.469369     10.042586
  H      -1.330959     -7.844535      9.651156
  H      -1.542833     -8.689660      7.307930
  H      -3.123666     -9.382524      7.680608
  H      -4.647893     -7.800502      8.867649
  H      -5.187640     -7.408233      7.222338
  H      -4.156725     -5.452825      9.347556
  H      -5.770943     -5.544026      8.651282
  H      -4.948276     -4.960385      6.428932
  H      -4.472973     -3.706793      7.574905
  H      -2.292641     -2.940358      6.354628
  H      -2.466682     -3.746685      9.270680
  H      -2.953381     -2.248639      8.490971
  H      -0.876545     -1.350333      9.238491
  H      -0.320656     -2.961994      9.691717
  H       1.145591     -2.517594      7.816219
  H      -0.127906     -1.662554      6.927767
  H      -0.075883     -4.658009      7.567838
  H      -0.120366     -3.950767      5.942907
  H      -2.122259     -5.788785      8.677638
  H      -1.241089     -6.401541      7.303458
  N      -4.306946     -2.779869      4.821121
  N      -4.620720     -1.592182      5.446455
  H      -5.407450     -1.058878      5.004565
  H      -3.812196     -0.942172      5.489499
  H      -4.913936     -1.769990      6.425594
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.056902381177
  N      -3.193930     -3.576827      2.278363
  C      -3.160444     -4.539810      1.175171
  C      -2.512689     -5.811514      1.679071
  N      -3.239416     -6.249025      2.898930
  C      -4.439425     -7.046428      2.554364
  C      -5.460736     -6.883931      3.656585
  N      -5.658216     -5.453728      3.925369
  Mo     -3.987879     -4.340145      3.989575
  N      -2.783941     -5.161316      5.331697
  C      -1.702847     -5.965237      4.755364
  C      -2.348905     -6.981367      3.835223
  H      -1.126350     -6.503511      5.515794
  H      -0.987234     -5.336310      4.195790
  H      -2.960273     -7.658216      4.446755
  H      -1.614309     -7.580996      3.270814
  H      -6.389136     -7.379086      3.337305
  H      -5.127049     -7.400580      4.577100
  H      -4.858314     -6.642348      1.621651
  H      -4.166242     -8.102646      2.384990
  H      -2.616612     -4.156655      0.305940
  H      -4.179180     -4.757636      0.802123
  H      -1.472182     -5.600640      1.962641
  H      -2.513972     -6.621841      0.929087
  C      -0.564944     -1.006995     -3.436435
  C      -1.226363     -0.812572     -2.073632
  C      -2.142262     -1.995408     -1.724191
  N      -2.846463     -1.954762     -0.442745
  C      -3.840374     -0.896836     -0.333731
  C      -4.670942     -1.122456      0.920914
  C      -3.776824     -1.148179      2.158413
  C      -2.640225     -2.194859      2.074545
  C      -1.580803     -1.941486      3.196757
  C      -1.077029     -0.480680      3.375782
  C       0.407728     -0.604148      3.743996
  C       0.870586     -1.796731      2.901335
  C      -0.286247     -2.795431      3.049416
  C      -1.947716     -1.994580      0.703434
  C     -10.440646     -0.041861      5.578270
  C     -10.193630     -1.548094      5.622291
  C      -8.777209     -1.903250      5.179696
  N      -8.517355     -3.332177      5.086539
  C      -8.629311     -4.018353      6.380893
  C      -7.970220     -5.405720      6.318402
  C      -7.952789     -5.936567      4.889814
  C      -7.098605     -5.038312      3.949604
  C      -7.632419     -5.147361      2.479939
  C      -9.137293     -4.803213      2.276712
  C      -9.205766     -4.047039      0.942464
  C      -7.907364     -3.236593      0.939897
  C      -6.875948     -4.236541      1.479178
  C      -7.212478     -3.596300      4.490744
  C      -1.420665    -10.044110      9.630119
  C      -2.036391     -8.679452      9.328614
  C      -2.446125     -8.554401      7.852936
  N      -3.096728     -7.310632      7.449094
  C      -4.466678     -7.148020      7.972076
  C      -4.726873     -5.703458      8.387568
  C      -4.308573     -4.760421      7.261304
  C      -2.818336     -4.929689      6.817247
  C      -1.993745     -3.655284      7.144854
  C      -2.209490     -3.027521      8.552873
  C      -0.851747     -2.390450      8.950550
  C       0.025742     -2.481606      7.689842
  C      -0.463506     -3.770439      7.028879
  C      -2.265126     -6.130934      7.611969
  H       0.090943     -0.163051     -3.693294
  H      -1.318473     -1.098544     -4.234338
  H       0.047286     -1.922480     -3.454070
  H      -1.810187      0.122275     -2.073851
  H      -0.450074     -0.696670     -1.299094
  H      -2.905594     -2.101203     -2.514772
  H      -1.543153     -2.924756     -1.741544
  H      -3.376650      0.116630     -0.290654
  H      -4.474021     -0.923515     -1.234327
  H      -5.424407     -0.325052      1.018033
  H      -5.212631     -2.074381      0.822345
  H      -3.330150     -0.148784      2.288762
  H      -4.378830     -1.364769      3.054586
  H      -2.080744     -2.243682      4.127114
  H      -1.168973      0.086298      2.436368
  H      -1.656831      0.072907      4.130784
  H       0.974774      0.318472      3.553902
  H       0.517511     -0.844417      4.815717
  H       0.978168     -1.486064      1.848412
  H       1.837687     -2.209951      3.221900
  H      -0.135502     -3.391788      3.960463
  H      -0.346160     -3.512921      2.220488
  H      -1.204009     -2.786188      0.522866
  H      -1.367407     -1.052355      0.790869
  H      -9.738882      0.497844      6.233757
  H     -10.315817      0.354083      4.558269
  H     -11.459143      0.205998      5.907744
  H     -10.375802     -1.920336      6.642438
  H     -10.907404     -2.071850      4.965271
  H      -8.049957     -1.412460      5.881259
  H      -8.595595     -1.466758      4.182375
  H      -9.694299     -4.110203      6.638918
  H      -8.150327     -3.407852      7.183597
  H      -6.937925     -5.354609      6.693405
  H      -8.505523     -6.099095      6.982944
  H      -7.594238     -6.973840      4.873542
  H      -8.981475     -5.962491      4.503528
  H      -7.482249     -6.197441      2.183384
  H      -9.772025     -5.700337      2.286323
  H      -9.479216     -4.149960      3.092730
  H      -9.201380     -4.754847      0.096113
  H     -10.110330     -3.428431      0.847964
  H      -8.007504     -2.379938      1.629717
  H      -7.633982     -2.830683     -0.044592
  H      -6.004331     -3.751750      1.944033
  H      -6.478474     -4.839678      0.648071
  H      -6.408507     -3.438094      5.236783
  H      -7.035046     -2.870767      3.682424
  H      -2.133496    -10.856763      9.419856
  H      -1.119386    -10.129423     10.683824
  H      -0.525885    -10.222142      9.013059
  H      -2.916195     -8.517544      9.973426
  H      -1.316431     -7.882901      9.579472
  H      -1.547566     -8.683891      7.222441
  H      -3.125550     -9.386010      7.595831
  H      -4.643023     -7.820446      8.830052
  H      -5.196117     -7.433513      7.188395
  H      -4.191377     -5.470048      9.321255
  H      -5.797466     -5.572718      8.606409
  H      -4.952847     -4.973094      6.397674
  H      -4.508499     -3.717559      7.551536
  H      -2.311946     -2.913102      6.392302
  H      -2.515759     -3.784866      9.289188
  H      -3.014879     -2.277173      8.533847
  H      -0.958543     -1.362462      9.324183
  H      -0.388367     -2.975068      9.759780
  H       1.101633     -2.483114      7.914624
  H      -0.167166     -1.625053      7.020509
  H      -0.091634     -4.632578      7.606917
  H      -0.118999     -3.895186      5.993327
  H      -2.151787     -5.801652      8.667039
  H      -1.246001     -6.390797      7.299200
  N      -4.303562     -2.749372      4.818703
  N      -4.625692     -1.561083      5.444414
  H      -5.454598     -1.061115      5.036906
  H      -3.837673     -0.881710      5.434114
  H      -4.858726     -1.732074      6.443154
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.057313531263
  N      -3.221750     -3.534846      2.283914
  C      -3.177328     -4.489039      1.173586
  C      -2.518905     -5.763465      1.653721
  N      -3.236455     -6.223345      2.868026
  C      -4.445733     -7.006510      2.526260
  C      -5.448962     -6.852413      3.649469
  N      -5.640425     -5.423151      3.934504
  Mo     -3.967492     -4.320078      4.012111
  N      -2.755517     -5.191142      5.317108
  C      -1.679628     -5.977449      4.708556
  C      -2.336540     -6.975714      3.776402
  H      -1.088724     -6.528225      5.448187
  H      -0.975257     -5.335422      4.150507
  H      -2.939452     -7.665842      4.380970
  H      -1.608255     -7.563994      3.191560
  H      -6.384244     -7.344071      3.346302
  H      -5.096616     -7.376001      4.558225
  H      -4.876394     -6.585035      1.606941
  H      -4.182673     -8.061837      2.335497
  H      -2.640577     -4.088581      0.307122
  H      -4.193803     -4.711417      0.798430
  H      -1.478409     -5.550885      1.935577
  H      -2.519104     -6.561272      0.890254
  C      -0.364854     -1.226068     -3.386499
  C      -1.111612     -0.969795     -2.079286
  C      -1.997756     -2.165963     -1.699893
  N      -2.777886     -2.069542     -0.466964
  C      -3.815992     -1.049512     -0.491110
  C      -4.710110     -1.215023      0.729695
  C      -3.890273     -1.128517      2.015069
  C      -2.717215     -2.136397      2.058892
  C      -1.730041     -1.785461      3.219423
  C      -1.306776     -0.295086      3.355380
  C       0.160855     -0.328368      3.801107
  C       0.722489     -1.529159      3.034423
  C      -0.389911     -2.578292      3.171359
  C      -1.948559     -1.983158      0.725860
  C     -10.424882     -0.027593      5.638146
  C     -10.178749     -1.533945      5.669464
  C      -8.767239     -1.885414      5.210531
  N      -8.508501     -3.312533      5.105462
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  C      -7.938684     -5.915114      4.888832
  C      -7.082496     -5.007386      3.960773
  C      -7.618067     -5.106777      2.490708
  C      -9.138681     -4.830288      2.301100
  C      -9.249468     -4.059595      0.979021
  C      -7.996030     -3.182316      0.989125
  C      -6.912276     -4.137932      1.506808
  C      -7.201430     -3.570767      4.512145
  C      -1.491071    -10.140499      9.581533
  C      -2.064110     -8.753447      9.299218
  C      -2.506966     -8.609360      7.834997
  N      -3.122535     -7.341964      7.450930
  C      -4.476015     -7.137371      8.000366
  C      -4.703642     -5.675976      8.378197
  C      -4.256084     -4.767299      7.234667
  C      -2.768541     -4.972900      6.802483
  C      -1.922325     -3.711634      7.132178
  C      -2.102327     -3.106009      8.554394
  C      -0.732191     -2.484615      8.933139
  C       0.117169     -2.559488      7.652677
  C      -0.395641     -3.831048      6.975200
  C      -2.247228     -6.191463      7.595557
  H       0.269912     -0.373241     -3.665061
  H      -1.066288     -1.404530     -4.216193
  H       0.283732     -2.112360     -3.306320
  H      -1.731426     -0.063839     -2.176838
  H      -0.386843     -0.768051     -1.273470
  H      -2.708157     -2.358125     -2.522496
  H      -1.362060     -3.066711     -1.618465
  H      -3.394426     -0.017052     -0.499603
  H      -4.395047     -1.168380     -1.420304
  H      -5.490683     -0.438193      0.728580
  H      -5.216175     -2.188206      0.668165
  H      -3.486787     -0.106293      2.106913
  H      -4.535425     -1.312774      2.882120
  H      -2.260317     -2.072883      4.137952
  H      -1.376832      0.224972      2.387384
  H      -1.949805      0.261338      4.054663
  H       0.692068      0.612820      3.600010
  H       0.226801     -0.519260      4.885986
  H       0.866119     -1.257238      1.975361
  H       1.691590     -1.878756      3.417595
  H      -0.255704     -3.127373      4.113778
  H      -0.373051     -3.331772      2.372567
  H      -1.153958     -2.740630      0.644190
  H      -1.428739     -1.004488      0.784341
  H      -9.718717      0.506629      6.292954
  H     -10.306670      0.375873      4.620611
  H     -11.440844      0.217700      5.976512
  H     -10.350527     -1.913901      6.688561
  H     -10.898705     -2.052756      5.015699
  H      -8.032361     -1.398338      5.907173
  H      -8.596320     -1.443192      4.214344
  H      -9.685548     -4.093580      6.653398
  H      -8.137492     -3.401964      7.199189
  H      -6.939446     -5.350558      6.708654
  H      -8.510982     -6.092737      6.974871
  H      -7.574282     -6.949793      4.868241
  H      -8.964912     -5.943251      4.496581
  H      -7.420685     -6.141146      2.169138
  H      -9.730835     -5.755925      2.300244
  H      -9.505220     -4.204516      3.127432
  H      -9.207904     -4.753153      0.122392
  H     -10.185603     -3.488817      0.894376
  H      -8.138983     -2.346651      1.696317
  H      -7.750203     -2.744302      0.011218
  H      -6.065468     -3.617315      1.978257
  H      -6.488220     -4.702837      0.662493
  H      -6.400924     -3.414053      5.261176
  H      -7.023581     -2.839906      3.709227
  H      -2.237938    -10.925884      9.387986
  H      -1.165916    -10.240080     10.626586
  H      -0.620017    -10.348426      8.940888
  H      -2.919743     -8.560584      9.967274
  H      -1.308835     -7.985012      9.532069
  H      -1.630526     -8.769556      7.181153
  H      -3.222728     -9.414489      7.594218
  H      -4.646405     -7.780408      8.882239
  H      -5.225808     -7.435897      7.242484
  H      -4.170387     -5.431827      9.309685
  H      -5.772804     -5.515713      8.585057
  H      -4.897676     -4.984584      6.368729
  H      -4.436610     -3.714134      7.499454
  H      -2.254005     -2.953280      6.401522
  H      -2.396692     -3.873926      9.284022
  H      -2.903227     -2.351436      8.565649
  H      -0.823854     -1.462712      9.326243
  H      -0.255464     -3.085704      9.721955
  H       1.197259     -2.573771      7.854743
  H      -0.081702     -1.688479      7.004619
  H      -0.013247     -4.707852      7.522675
  H      -0.077370     -3.930903      5.928985
  H      -2.103716     -5.863405      8.646798
  H      -1.244176     -6.490115      7.269537
  N      -4.220082     -2.748366      4.904066
  N      -4.536586     -1.582001      5.577509
  H      -5.399987     -1.092848      5.230285
  H      -3.767052     -0.884113      5.542081
  H      -4.707774     -1.784467      6.581420
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.059048393475
  N      -3.214360     -3.539264      2.294187
  C      -3.158891     -4.499824      1.190793
  C      -2.488185     -5.765229      1.678296
  N      -3.203573     -6.227262      2.890915
  C      -4.406123     -7.018061      2.548763
  C      -5.415157     -6.855010      3.665797
  N      -5.617848     -5.422374      3.925662
  Mo     -3.953332     -4.315318      4.030283
  N      -2.755175     -5.193646      5.346938
  C      -1.665834     -5.962223      4.743989
  C      -2.303418     -6.968981      3.806164
  H      -1.069493     -6.502875      5.488703
  H      -0.968045     -5.310366      4.189355
  H      -2.902641     -7.666574      4.406115
  H      -1.562963     -7.549304      3.228852
  H      -6.345364     -7.359549      3.369636
  H      -5.058993     -7.359671      4.583195
  H      -4.833774     -6.607193      1.623362
  H      -4.138559     -8.074221      2.369924
  H      -2.627201     -4.100551      0.321906
  H      -4.172876     -4.735077      0.816987
  H      -1.450767     -5.540907      1.962396
  H      -2.477696     -6.564724      0.916700
  C      -0.490889     -1.082746     -3.405736
  C      -1.204978     -0.863826     -2.073726
  C      -2.082353     -2.070409     -1.707182
  N      -2.833953     -2.008461     -0.454732
  C      -3.875325     -0.992221     -0.428086
  C      -4.739677     -1.193361      0.808431
  C      -3.888287     -1.130819      2.074296
  C      -2.714320     -2.138305      2.071371
  C      -1.699746     -1.796282      3.211127
  C      -1.225880     -0.319196      3.307846
  C       0.237694     -0.394512      3.761016
  C       0.759482     -1.628835      3.019678
  C      -0.388079     -2.636271      3.176199
  C      -1.977986     -1.957070      0.721913
  C     -10.450281     -0.026531      5.507165
  C     -10.172097     -1.525390      5.591743
  C      -8.762620     -1.869493      5.120147
  N      -8.483781     -3.295230      5.064414
  C      -8.568102     -3.940796      6.378073
  C      -7.912910     -5.330716      6.342372
  C      -7.899928     -5.895455      4.926144
  C      -7.060801     -5.014021      3.957438
  C      -7.617116     -5.162102      2.500360
  C      -9.130691     -4.846849      2.319929
  C      -9.236058     -4.136035      0.964597
  C      -7.956182     -3.297622      0.918694
  C      -6.894928     -4.263070      1.463280
  C      -7.182921     -3.560326      4.460121
  C      -1.545154    -10.203466      9.516672
  C      -2.085509     -8.796225      9.272499
  C      -2.577935     -8.620533      7.827629
  N      -3.169533     -7.331294      7.481918
  C      -4.497666     -7.098523      8.078499
  C      -4.693252     -5.627064      8.432993
  C      -4.248799     -4.748367      7.266055
  C      -2.767020     -4.974314      6.827871
  C      -1.901309     -3.724750      7.150614
  C      -2.112234     -3.069031      8.545783
  C      -0.741566     -2.462615      8.946258
  C       0.148008     -2.605366      7.699220
  C      -0.373992     -3.887487      7.049229
  C      -2.258983     -6.205668      7.608218
  H       0.137119     -0.222308     -3.675176
  H      -1.212765     -1.237381     -4.222245
  H       0.158598     -1.970815     -3.366713
  H      -1.826310      0.044328     -2.130114
  H      -0.460375     -0.685669     -1.280841
  H      -2.811583     -2.239963     -2.517977
  H      -1.444981     -2.972529     -1.665090
  H      -3.457874      0.041695     -0.419599
  H      -4.475801     -1.089530     -1.345896
  H      -5.524529     -0.422007      0.844378
  H      -5.239688     -2.169156      0.736121
  H      -3.483645     -0.110048      2.174295
  H      -4.512088     -1.330338      2.953728
  H      -2.229400     -2.041613      4.141140
  H      -1.273671      0.176371      2.325702
  H      -1.850863      0.278595      3.988913
  H       0.802369      0.523279      3.544494
  H       0.292209     -0.567255      4.849988
  H       0.913194     -1.383408      1.955804
  H       1.715558     -2.003089      3.411632
  H      -0.271892     -3.170890      4.129012
  H      -0.397813     -3.405414      2.392951
  H      -1.191272     -2.716947      0.602849
  H      -1.450114     -0.983464      0.791576
  H      -9.752085      0.546832      6.136203
  H     -10.348716      0.341222      4.474702
  H     -11.468834      0.208365      5.844515
  H     -10.318324     -1.868850      6.627532
  H     -10.893104     -2.082829      4.972161
  H      -8.023029     -1.344517      5.783586
  H      -8.617302     -1.463117      4.105088
  H      -9.627215     -4.021552      6.661978
  H      -8.070037     -3.308540      7.151660
  H      -6.881100     -5.273767      6.716065
  H      -8.448255     -6.009167      7.021853
  H      -7.528336     -6.927278      4.936100
  H      -8.931056     -5.942629      4.549801
  H      -7.458803     -6.215586      2.224523
  H      -9.751335     -5.751919      2.372202
  H      -9.463922     -4.169434      3.119568
  H      -9.225778     -4.870012      0.141763
  H     -10.155750     -3.541958      0.864311
  H      -8.063086     -2.428097      1.590018
  H      -7.712411     -2.911679     -0.081224
  H      -6.023077     -3.750930      1.896768
  H      -6.506119     -4.879952      0.638771
  H      -6.371276     -3.367097      5.188806
  H      -7.028103     -2.857574      3.628427
  H      -2.322414    -10.963090      9.342432
  H      -1.184172    -10.325906     10.547202
  H      -0.705969    -10.428764      8.840781
  H      -2.908911     -8.585799      9.974566
  H      -1.298423     -8.054472      9.484719
  H      -1.731784     -8.797941      7.139672
  H      -3.326024     -9.400778      7.604662
  H      -4.644611     -7.720687      8.979886
  H      -5.277856     -7.401640      7.354303
  H      -4.141073     -5.374075      9.350730
  H      -5.755976     -5.444908      8.653432
  H      -4.898715     -4.978827      6.409400
  H      -4.418358     -3.688601      7.510393
  H      -2.187804     -2.981989      6.385904
  H      -2.444643     -3.805589      9.290643
  H      -2.897103     -2.298969      8.506665
  H      -0.823083     -1.424501      9.296225
  H      -0.304905     -3.042139      9.773216
  H       1.219659     -2.639409      7.939326
  H      -0.005316     -1.754352      7.012902
  H      -0.032449     -4.754242      7.638109
  H      -0.023495     -4.029459      6.018745
  H      -2.079905     -5.884740      8.655750
  H      -1.273760     -6.532325      7.253969
  N      -4.200656     -2.734935      4.920279
  N      -4.558075     -1.573217      5.586147
  H      -5.458198     -1.140016      5.261374
  H      -3.828638     -0.837862      5.511420
  H      -4.681577     -1.766954      6.597797
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.060302596660
  N      -3.198750     -3.553598      2.315889
  C      -3.130950     -4.530650      1.227823
  C      -2.448616     -5.780336      1.741322
  N      -3.161873     -6.228816      2.959526
  C      -4.355733     -7.034747      2.624967
  C      -5.377161     -6.845020      3.726509
  N      -5.594873     -5.404978      3.935078
  Mo     -3.935676     -4.296694      4.061913
  N      -2.754463     -5.160725      5.413267
  C      -1.646818     -5.909683      4.821921
  C      -2.260007     -6.943214      3.895094
  H      -1.033651     -6.422835      5.574653
  H      -0.963740     -5.250329      4.257270
  H      -2.854416     -7.638830      4.502705
  H      -1.505021     -7.522325      3.335961
  H      -6.299569     -7.369513      3.441778
  H      -5.020648     -7.314257      4.661962
  H      -4.776950     -6.651884      1.684743
  H      -4.081763     -8.094050      2.479368
  H      -2.599323     -4.144243      0.354070
  H      -4.141390     -4.782249      0.854910
  H      -1.414309     -5.539653      2.024351
  H      -2.427476     -6.590580      0.991500
  C      -0.721521     -0.993675     -3.463589
  C      -1.362688     -0.797811     -2.090840
  C      -2.238584     -2.000781     -1.708209
  N      -2.922961     -1.959557     -0.416832
  C      -3.947375     -0.930794     -0.306795
  C      -4.751099     -1.159708      0.966419
  C      -3.834788     -1.138297      2.188660
  C      -2.678185     -2.160357      2.097714
  C      -1.605611     -1.861458      3.197425
  C      -1.123786     -0.391108      3.335162
  C       0.354692     -0.491729      3.733919
  C       0.844754     -1.693782      2.920045
  C      -0.301250     -2.704604      3.072129
  C      -2.007128     -1.956014      0.716424
  C     -10.513261     -0.036843      5.328563
  C     -10.204371     -1.526710      5.465821
  C      -8.781559     -1.859525      5.023847
  N      -8.481864     -3.281819      5.003479
  C      -8.570654     -3.903434      6.327749
  C      -7.916762     -5.295190      6.319401
  C      -7.886401     -5.879612      4.910660
  C      -7.040634     -5.009904      3.936268
  C      -7.576929     -5.182401      2.474842
  C      -9.085529     -4.859736      2.269617
  C      -9.167372     -4.179641      0.896691
  C      -7.882522     -3.346578      0.851911
  C      -6.833138     -4.304284      1.433480
  C      -7.177061     -3.546584      4.406916
  C      -1.605816    -10.261874      9.436721
  C      -2.117298     -8.835662      9.241663
  C      -2.643625     -8.611921      7.815165
  N      -3.215977     -7.302039      7.520142
  C      -4.522280     -7.063020      8.156801
  C      -4.696458     -5.587680      8.507489
  C      -4.258910     -4.717472      7.332058
  C      -2.778417     -4.950441      6.890394
  C      -1.900052     -3.711718      7.223349
  C      -2.035654     -3.119488      8.655062
  C      -0.650681     -2.508914      8.998264
  C       0.168896     -2.598986      7.698572
  C      -0.379903     -3.861712      7.031648
  C      -2.285356     -6.194327      7.657051
  H      -0.095677     -0.134929     -3.743952
  H      -1.487597     -1.118136     -4.244452
  H      -0.084203     -1.891494     -3.479087
  H      -1.973035      0.119688     -2.093723
  H      -0.575495     -0.650283     -1.333354
  H      -3.011758     -2.139307     -2.483709
  H      -1.612945     -2.912276     -1.720923
  H      -3.514720      0.096663     -0.287495
  H      -4.594896     -0.992366     -1.195293
  H      -5.526915     -0.384495      1.063207
  H      -5.260775     -2.131414      0.893503
  H      -3.411561     -0.125654      2.292812
  H      -4.412640     -1.354027      3.099921
  H      -2.091386     -2.141787      4.140119
  H      -1.202369      0.145615      2.376762
  H      -1.721473      0.180113      4.062011
  H       0.916299      0.432924      3.538777
  H       0.445848     -0.713823      4.812030
  H       0.961259     -1.400807      1.863371
  H       1.812700     -2.087738      3.260832
  H      -0.152859     -3.284220      3.994764
  H      -0.345265     -3.434787      2.253196
  H      -1.243541     -2.728373      0.538019
  H      -1.457700     -0.994982      0.782931
  H      -9.841981      0.572251      5.953127
  H     -10.399025      0.299684      4.286701
  H     -11.543905      0.183548      5.638589
  H     -10.358432     -1.839265      6.510371
  H     -10.904649     -2.118531      4.854163
  H      -8.058927     -1.308344      5.685705
  H      -8.626992     -1.473641      4.002017
  H      -9.631054     -3.979189      6.608608
  H      -8.075124     -3.258685      7.093391
  H      -6.890006     -5.235308      6.705341
  H      -8.462153     -5.964753      6.999954
  H      -7.506971     -6.908535      4.941499
  H      -8.913525     -5.937650      4.525042
  H      -7.423137     -6.241422      2.218511
  H      -9.713266     -5.759112      2.334842
  H      -9.422915     -4.160415      3.048669
  H      -9.145589     -4.932895      0.091527
  H     -10.083407     -3.584954      0.768742
  H      -7.995783     -2.461723      1.501820
  H      -7.623730     -2.984995     -0.153422
  H      -5.968578     -3.786958      1.875000
  H      -6.432958     -4.937025      0.626338
  H      -6.366534     -3.329973      5.131372
  H      -7.031651     -2.862133      3.558246
  H      -2.407070    -10.997251      9.266201
  H      -1.219583    -10.417743     10.453661
  H      -0.791799    -10.489829      8.731236
  H      -2.916792     -8.623042      9.970477
  H      -1.306112     -8.118748      9.449149
  H      -1.819734     -8.788941      7.100446
  H      -3.414990     -9.369526      7.592338
  H      -4.647024     -7.678298      9.067427
  H      -5.323900     -7.365189      7.455894
  H      -4.127845     -5.335410      9.415528
  H      -5.754039     -5.394469      8.742633
  H      -4.910741     -4.954579      6.479520
  H      -4.426383     -3.656887      7.570908
  H      -2.233965     -2.937338      6.511272
  H      -2.310641     -3.893498      9.385782
  H      -2.832560     -2.361396      8.696664
  H      -0.724077     -1.483298      9.385528
  H      -0.161975     -3.109212      9.780124
  H       1.252546     -2.633388      7.878029
  H      -0.028374     -1.725874      7.051852
  H      -0.001556     -4.748181      7.567257
  H      -0.085478     -3.960173      5.977992
  H      -2.102276     -5.886860      8.708699
  H      -1.306856     -6.534893      7.294515
  N      -4.184310     -2.697400      4.914736
  N      -4.626784     -1.535884      5.541342
  H      -5.557215     -1.186622      5.205051
  H      -3.948565     -0.758456      5.429941
  H      -4.727450     -1.697964      6.561571
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.062027864949
  N      -3.221218     -3.532520      2.334306
  C      -3.135250     -4.510186      1.246937
  C      -2.426331     -5.747788      1.754602
  N      -3.123652     -6.210726      2.975722
  C      -4.315080     -7.023456      2.649308
  C      -5.330708     -6.831019      3.756650
  N      -5.559610     -5.388788      3.951062
  Mo     -3.909022     -4.276458      4.095365
  N      -2.721487     -5.156232      5.439312
  C      -1.605703     -5.876505      4.826648
  C      -2.207614     -6.918819      3.902168
  H      -0.963564     -6.373401      5.565894
  H      -0.946675     -5.200539      4.253256
  H      -2.788816     -7.624038      4.511662
  H      -1.447577     -7.485163      3.336736
  H      -6.251464     -7.366354      3.486840
  H      -4.960243     -7.285896      4.693717
  H      -4.743548     -6.647096      1.709991
  H      -4.037517     -8.082281      2.508346
  H      -2.614423     -4.114065      0.370855
  H      -4.141866     -4.780048      0.877743
  H      -1.394608     -5.488863      2.031220
  H      -2.395775     -6.554349      1.000888
  C      -0.838810     -0.985548     -3.475397
  C      -1.463682     -0.786093     -2.095289
  C      -2.322070     -1.995067     -1.691840
  N      -2.988970     -1.950356     -0.391612
  C      -4.022553     -0.930948     -0.275238
  C      -4.807190     -1.158018      1.010681
  C      -3.874453     -1.121228      2.220718
  C      -2.711252     -2.134038      2.117548
  C      -1.629222     -1.827880      3.207526
  C      -1.135435     -0.360746      3.324720
  C       0.337580     -0.471763      3.741890
  C       0.824387     -1.686165      2.944091
  C      -0.332059     -2.685428      3.096525
  C      -2.058052     -1.924468      0.729069
  C     -10.504562     -0.013525      5.161881
  C     -10.184669     -1.494115      5.362028
  C      -8.755973     -1.832288      4.942986
  N      -8.447028     -3.252008      4.965327
  C      -8.533875     -3.840092      6.303686
  C      -7.887819     -5.236347      6.326246
  C      -7.853509     -5.852826      4.930030
  C      -7.007702     -5.004538      3.937156
  C      -7.536896     -5.215626      2.478606
  C      -9.047709     -4.912911      2.258871
  C      -9.129515     -4.275679      0.865120
  C      -7.854912     -3.426885      0.803803
  C      -6.796648     -4.352895      1.420888
  C      -7.145274     -3.529642      4.370147
  C      -1.720797    -10.354706      9.343718
  C      -2.172413     -8.902799      9.192608
  C      -2.737080     -8.626678      7.789950
  N      -3.259722     -7.286815      7.542148
  C      -4.532538     -7.009448      8.225559
  C      -4.656576     -5.522756      8.552293
  C      -4.206090     -4.682063      7.360194
  C      -2.733846     -4.956007      6.915218
  C      -1.827496     -3.739492      7.255094
  C      -1.965948     -3.137645      8.682496
  C      -0.573691     -2.548259      9.035245
  C       0.260970     -2.672387      7.747746
  C      -0.309220     -3.927455      7.082749
  C      -2.282030     -6.219962      7.675909
  H      -0.225884     -0.122134     -3.770158
  H      -1.614428     -1.123804     -4.244678
  H      -0.192312     -1.876965     -3.492581
  H      -2.084012      0.124874     -2.096981
  H      -0.668010     -0.625013     -1.349350
  H      -3.104448     -2.146875     -2.455754
  H      -1.687243     -2.900297     -1.706051
  H      -3.599500      0.100680     -0.268451
  H      -4.681375     -1.005658     -1.154508
  H      -5.589118     -0.389466      1.112850
  H      -5.308693     -2.135067      0.950916
  H      -3.458153     -0.104826      2.314477
  H      -4.435901     -1.337655      3.142022
  H      -2.115126     -2.085763      4.156048
  H      -1.196585      0.161535      2.356811
  H      -1.735052      0.228163      4.035703
  H       0.910953      0.445408      3.544893
  H       0.413822     -0.685841      4.823174
  H       0.951596     -1.404154      1.885516
  H       1.786290     -2.084900      3.296689
  H      -0.195601     -3.257586      4.026261
  H      -0.376641     -3.422370      2.283420
  H      -1.283027     -2.684108      0.545716
  H      -1.526518     -0.952918      0.784624
  H      -9.849509      0.626127      5.773162
  H     -10.376637      0.282618      4.109293
  H     -11.542221      0.207640      5.447591
  H     -10.344374     -1.766146      6.417079
  H     -10.874247     -2.115876      4.767953
  H      -8.041571     -1.257245      5.594453
  H      -8.594432     -1.474968      3.911773
  H      -9.593497     -3.901489      6.590769
  H      -8.030803     -3.180704      7.052459
  H      -6.862683     -5.172851      6.715823
  H      -8.439117     -5.889518      7.017983
  H      -7.469737     -6.879062      4.986933
  H      -8.879788     -5.922242      4.543949
  H      -7.372052     -6.278791      2.245314
  H      -9.666855     -5.816037      2.349488
  H      -9.394663     -4.193271      3.014543
  H      -9.090605     -5.052866      0.083494
  H     -10.052799     -3.697889      0.713312
  H      -7.984255     -2.524428      1.425855
  H      -7.594639     -3.092156     -0.210511
  H      -5.945846     -3.811063      1.858355
  H      -6.379569     -4.999511      0.633547
  H      -6.331300     -3.297724      5.086783
  H      -7.005583     -2.866971      3.503314
  H      -2.561369    -11.048947      9.190003
  H      -1.305455    -10.547294     10.342867
  H      -0.944518    -10.605338      8.603908
  H      -2.935595     -8.668013      9.952952
  H      -1.322253     -8.227320      9.382910
  H      -1.946836     -8.825586      7.043423
  H      -3.549763     -9.343949      7.579732
  H      -4.636562     -7.601996      9.154788
  H      -5.365863     -7.308220      7.561259
  H      -4.068951     -5.272134      9.448491
  H      -5.705047     -5.294431      8.797274
  H      -4.866342     -4.916366      6.513586
  H      -4.345670     -3.613981      7.583743
  H      -2.136079     -2.960249      6.536302
  H      -2.258418     -3.903483      9.415316
  H      -2.751584     -2.367398      8.712789
  H      -0.632776     -1.515320      9.405473
  H      -0.106730     -3.145473      9.832657
  H       1.340918     -2.732334      7.943169
  H       0.094797     -1.801549      7.089013
  H       0.040482     -4.820797      7.627412
  H      -0.002137     -4.035744      6.033610
  H      -2.081264     -5.924328      8.727798
  H      -1.321849     -6.600764      7.305212
  N      -4.134077     -2.692349      4.966473
  N      -4.675799     -1.564392      5.594558
  H      -5.644757     -1.311819      5.280014
  H      -4.071191     -0.733633      5.456821
  H      -4.732298     -1.722106      6.618831
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.063516611391
  N      -3.207399     -3.523559      2.333139
  C      -3.083105     -4.502914      1.248619
  C      -2.372774     -5.738260      1.761095
  N      -3.087406     -6.210624      2.966787
  C      -4.285499     -7.004352      2.621781
  C      -5.307223     -6.800286      3.722982
  N      -5.531980     -5.354534      3.917668
  Mo     -3.869048     -4.262653      4.095860
  N      -2.704336     -5.180926      5.448635
  C      -1.593481     -5.908557      4.831228
  C      -2.191237     -6.940340      3.894618
  H      -0.949656     -6.405521      5.568011
  H      -0.925427     -5.236450      4.265378
  H      -2.788353     -7.642786      4.491397
  H      -1.430751     -7.507912      3.331104
  H      -6.231990     -7.326742      3.448332
  H      -4.945327     -7.255826      4.663629
  H      -4.699154     -6.619834      1.679947
  H      -4.021440     -8.066676      2.482298
  H      -2.546807     -4.100982      0.384386
  H      -4.079295     -4.776253      0.859574
  H      -1.347175     -5.474810      2.054300
  H      -2.326425     -6.537773      1.000146
  C      -0.823629     -1.068243     -3.489041
  C      -1.461848     -0.848026     -2.118102
  C      -2.303963     -2.060969     -1.692209
  N      -2.979497     -1.994668     -0.398099
  C      -4.029645     -0.988784     -0.316806
  C      -4.821299     -1.193685      0.968000
  C      -3.899853     -1.118204      2.183913
  C      -2.719557     -2.112897      2.110943
  C      -1.656890     -1.766523      3.208303
  C      -1.199957     -0.287757      3.310027
  C       0.263254     -0.359642      3.769423
  C       0.798495     -1.568767      2.995991
  C      -0.336862     -2.593959      3.132361
  C      -2.057432     -1.912821      0.726808
  C     -10.484391     -0.007390      5.202670
  C     -10.143388     -1.483221      5.405765
  C      -8.720120     -1.810857      4.956839
  N      -8.402065     -3.227966      4.973932
  C      -8.457561     -3.814694      6.312412
  C      -7.814645     -5.213361      6.320515
  C      -7.810534     -5.829174      4.922175
  C      -6.984501     -4.981788      3.914353
  C      -7.544291     -5.202856      2.470272
  C      -9.057110     -4.887726      2.283596
  C      -9.167280     -4.257661      0.888173
  C      -7.885356     -3.424045      0.789033
  C      -6.822061     -4.358339      1.385769
  C      -7.117027     -3.507181      4.348436
  C      -1.790637    -10.419107      9.293912
  C      -2.204929     -8.953946      9.164577
  C      -2.805886     -8.651149      7.782406
  N      -3.295370     -7.294175      7.562641
  C      -4.542958     -6.991566      8.276634
  C      -4.648641     -5.493457      8.560661
  C      -4.184303     -4.682735      7.352752
  C      -2.713295     -4.980634      6.918948
  C      -1.808231     -3.763131      7.264381
  C      -1.956506     -3.155674      8.689010
  C      -0.572997     -2.544969      9.041338
  C       0.270124     -2.678055      7.760704
  C      -0.288320     -3.942077      7.101260
  C      -2.285126     -6.254633      7.681757
  H      -0.222624     -0.201716     -3.798326
  H      -1.591762     -1.236221     -4.259739
  H      -0.162983     -1.949180     -3.481005
  H      -2.097164      0.052059     -2.145061
  H      -0.674876     -0.657808     -1.370173
  H      -3.078479     -2.242612     -2.457510
  H      -1.655462     -2.956318     -1.680417
  H      -3.621134      0.048376     -0.332262
  H      -4.680535     -1.096771     -1.198515
  H      -5.613399     -0.432448      1.045580
  H      -5.311218     -2.176358      0.927619
  H      -3.498446     -0.094967      2.262439
  H      -4.462630     -1.324581      3.102904
  H      -2.151214     -2.013034      4.155472
  H      -1.244235      0.217629      2.332169
  H      -1.831387      0.298145      3.994756
  H       0.820892      0.568528      3.579530
  H       0.313969     -0.564616      4.854084
  H       0.942407     -1.293372      1.937893
  H       1.761399     -1.940048      3.374596
  H      -0.207582     -3.149802      4.072535
  H      -0.341926     -3.340244      2.326814
  H      -1.255168     -2.648586      0.568624
  H      -1.560729     -0.922290      0.765439
  H      -9.826756      0.644472      5.797670
  H     -10.379841      0.281867      4.145844
  H     -11.518748      0.202097      5.507791
  H     -10.278118     -1.750561      6.465178
  H     -10.836367     -2.115570      4.827441
  H      -7.996305     -1.228289      5.592505
  H      -8.584703     -1.454243      3.921803
  H      -9.509517     -3.870474      6.626660
  H      -7.933213     -3.157618      7.049153
  H      -6.781106     -5.149963      6.688213
  H      -8.351733     -5.866745      7.022653
  H      -7.424646     -6.854699      4.970161
  H      -8.844128     -5.896087      4.556100
  H      -7.395939     -6.270277      2.242520
  H      -9.681045     -5.785097      2.393960
  H      -9.381762     -4.162984      3.043768
  H      -9.155578     -5.040071      0.110957
  H     -10.087445     -3.670474      0.756727
  H      -7.987636     -2.515880      1.407305
  H      -7.646467     -3.097926     -0.233083
  H      -5.957036     -3.823367      1.799578
  H      -6.434127     -5.014990      0.592654
  H      -6.286259     -3.296651      5.052170
  H      -6.992625     -2.842097      3.481741
  H      -2.656167    -11.087017      9.165242
  H      -1.347819    -10.628697     10.277534
  H      -1.047512    -10.687237      8.526757
  H      -2.936225     -8.701987      9.949901
  H      -1.330827     -8.303047      9.329735
  H      -2.045444     -8.869199      7.010439
  H      -3.647166     -9.340909      7.593542
  H      -4.622895     -7.550077      9.229968
  H      -5.393724     -7.312992      7.647131
  H      -4.057686     -5.226497      9.449134
  H      -5.694590     -5.246875      8.799830
  H      -4.842333     -4.923540      6.505313
  H      -4.306405     -3.608818      7.557638
  H      -2.119803     -2.987352      6.542028
  H      -2.236217     -3.920799      9.427301
  H      -2.753673     -2.398330      8.713070
  H      -0.646687     -1.506631      9.392967
  H      -0.104084     -3.123066      9.851291
  H       1.349075     -2.730276      7.963595
  H       0.102080     -1.815763      7.091604
  H       0.060969     -4.832494      7.651440
  H       0.029500     -4.047969      6.056046
  H      -2.065704     -5.963422      8.730183
  H      -1.343138     -6.665724      7.299335
  N      -4.053502     -2.701538      5.011502
  N      -4.771473     -1.647123      5.627747
  H      -5.749069     -1.516566      5.270847
  H      -4.255590     -0.757437      5.522698
  H      -4.851958     -1.824332      6.645953
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.063747905509
  N      -3.267267     -3.477642      2.382709
  C      -3.155843     -4.454181      1.296164
  C      -2.414803     -5.679661      1.787392
  N      -3.091400     -6.164741      3.006311
  C      -4.281819     -6.976680      2.688185
  C      -5.281484     -6.783974      3.808823
  N      -5.535368     -5.343382      3.989236
  Mo     -3.883722     -4.223823      4.156077
  N      -2.686124     -5.142128      5.483438
  C      -1.573795     -5.848837      4.846996
  C      -2.165603     -6.882342      3.910745
  H      -0.913759     -6.339015      5.573369
  H      -0.922292     -5.161985      4.279161
  H      -2.739525     -7.602280      4.508895
  H      -1.403474     -7.428334      3.328965
  H      -6.199637     -7.334554      3.561296
  H      -4.888084     -7.216468      4.748009
  H      -4.718716     -6.601042      1.753590
  H      -4.005907     -8.035812      2.546992
  H      -2.645575     -4.044766      0.420305
  H      -4.159023     -4.738765      0.934569
  H      -1.386364     -5.402144      2.055939
  H      -2.374565     -6.475243      1.021806
  C      -0.972387     -1.069839     -3.485737
  C      -1.562253     -0.836348     -2.096197
  C      -2.439159     -2.018654     -1.654798
  N      -3.071377     -1.937210     -0.340207
  C      -4.078603     -0.892473     -0.222733
  C      -4.835015     -1.070017      1.086373
  C      -3.872517     -1.041707      2.271899
  C      -2.735191     -2.081541      2.157316
  C      -1.623552     -1.788095      3.216524
  C      -1.090362     -0.333999      3.297545
  C       0.380679     -0.478913      3.709417
  C       0.829684     -1.711655      2.919779
  C      -0.350501     -2.679076      3.089988
  C      -2.111876     -1.891879      0.754452
  C     -10.545087     -0.012773      5.036282
  C     -10.222885     -1.491319      5.242058
  C      -8.787974     -1.824027      4.838688
  N      -8.470433     -3.240331      4.885280
  C      -8.577465     -3.804463      6.230027
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  C      -7.851708     -5.836519      4.908918
  C      -6.992369     -4.999548      3.919624
  C      -7.480226     -5.255518      2.459280
  C      -8.989165     -4.979350      2.200335
  C      -9.048415     -4.365667      0.794476
  C      -7.779999     -3.506915      0.744257
  C      -6.726985     -4.411063      1.399200
  C      -7.160485     -3.522854      4.318438
  C      -1.823525    -10.447429      9.205494
  C      -2.205695     -8.971154      9.119704
  C      -2.846220     -8.625266      7.765793
  N      -3.303546     -7.251203      7.587605
  C      -4.522060     -6.926803      8.340029
  C      -4.596140     -5.426412      8.618811
  C      -4.129459     -4.628503      7.403833
  C      -2.669580     -4.949929      6.953914
  C      -1.736048     -3.756453      7.305212
  C      -1.846100     -3.174318      8.743553
  C      -0.447139     -2.592286      9.079822
  C       0.372633     -2.723313      7.784856
  C      -0.224057     -3.961972      7.111894
  C      -2.260060     -6.243178      7.695875
  H      -0.346916     -0.225448     -3.805620
  H      -1.767471     -1.201119     -4.235065
  H      -0.347251     -1.975441     -3.502904
  H      -2.161386      0.088052     -2.098258
  H      -0.748147     -0.683942     -1.369839
  H      -3.242473     -2.162806     -2.397328
  H      -1.827514     -2.939051     -1.669901
  H      -3.631538      0.128042     -0.250375
  H      -4.762070     -0.973061     -1.082054
  H      -5.589279     -0.274996      1.193021
  H      -5.371262     -2.028458      1.055795
  H      -3.425255     -0.037400      2.341693
  H      -4.414480     -1.227047      3.205705
  H      -2.095289     -2.007498      4.181677
  H      -1.140196      0.171451      2.320453
  H      -1.668762      0.282590      4.000840
  H       0.977294      0.420235      3.501911
  H       0.455339     -0.687631      4.790899
  H       0.954225     -1.441566      1.858298
  H       1.783525     -2.131673      3.267772
  H      -0.217198     -3.248441      4.020682
  H      -0.419571     -3.416704      2.279979
  H      -1.335814     -2.647664      0.566227
  H      -1.584863     -0.916998      0.783542
  H      -9.895567      0.629125      5.650082
  H     -10.411466      0.279701      3.984271
  H     -11.583837      0.205745      5.317013
  H     -10.394536     -1.762896      6.294425
  H     -10.899454     -2.115277      4.636699
  H      -8.085396     -1.233224      5.489395
  H      -8.621601     -1.480682      3.804275
  H      -9.640599     -3.860226      6.502335
  H      -8.088885     -3.129984      6.975216
  H      -6.913437     -5.121452      6.709501
  H      -8.493547     -5.841861      6.979745
  H      -7.458583     -6.856363      4.992212
  H      -8.866879     -5.923129      4.499085
  H      -7.296422     -6.321761      2.255299
  H      -9.596878     -5.889212      2.294579
  H      -9.365192     -4.255281      2.936864
  H      -8.986840     -5.154653      0.027092
  H      -9.972553     -3.798490      0.615885
  H      -7.928712     -2.594264      1.345645
  H      -7.496801     -3.184900     -0.267009
  H      -5.892190     -3.855370      1.846163
  H      -6.290669     -5.069432      0.633640
  H      -6.362444     -3.313501      5.055913
  H      -6.996808     -2.868752      3.450161
  H      -2.708853    -11.091255      9.094842
  H      -1.352011    -10.687539     10.167972
  H      -1.114884    -10.717950      8.408004
  H      -2.901924     -8.718061      9.935162
  H      -1.311163     -8.344741      9.266545
  H      -2.120312     -8.850935      6.963893
  H      -3.713284     -9.286602      7.595409
  H      -4.578555     -7.476940      9.299469
  H      -5.396443     -7.240318      7.740506
  H      -3.988931     -5.169363      9.498559
  H      -5.633342     -5.157907      8.870495
  H      -4.799476     -4.856832      6.561606
  H      -4.227053     -3.552918      7.610668
  H      -2.045229     -2.961956      6.603402
  H      -2.121970     -3.948142      9.473380
  H      -2.630041     -2.405784      8.797582
  H      -0.497235     -1.557559      9.444629
  H       0.024582     -3.187504      9.875053
  H       1.452794     -2.802432      7.969214
  H       0.212921     -1.846795      7.134015
  H       0.114537     -4.870384      7.637722
  H       0.073672     -4.052794      6.060120
  H      -2.007110     -5.971651      8.741113
  H      -1.340422     -6.675855      7.285732
  N      -4.052099     -2.658817      5.097302
  N      -4.825047     -1.633872      5.718385
  H      -5.819996     -1.582769      5.399144
  H      -4.375058     -0.717546      5.568189
  H      -4.853617     -1.789531      6.740954
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.064741370193
  N      -3.225399     -3.495512      2.372811
  C      -3.108632     -4.480631      1.293501
  C      -2.384827     -5.708235      1.803601
  N      -3.078654     -6.178348      3.019335
  C      -4.273408     -6.985489      2.703006
  C      -5.273977     -6.781211      3.820278
  N      -5.523805     -5.339538      3.988622
  Mo     -3.867395     -4.221599      4.144753
  N      -2.680883     -5.129607      5.482035
  C      -1.567610     -5.850576      4.865183
  C      -2.164842     -6.890602      3.940332
  H      -0.919428     -6.339223      5.603423
  H      -0.907968     -5.174171      4.292773
  H      -2.749577     -7.598082      4.543160
  H      -1.404088     -7.452288      3.371921
  H      -6.192972     -7.330678      3.574848
  H      -4.885099     -7.207451      4.764070
  H      -4.706133     -6.613542      1.764577
  H      -4.003641     -8.047254      2.567814
  H      -2.584592     -4.081599      0.421572
  H      -4.109269     -4.760809      0.921053
  H      -1.357110     -5.437126      2.082345
  H      -2.341035     -6.511024      1.045776
  C      -0.944506     -1.033528     -3.489983
  C      -1.556394     -0.815139     -2.107704
  C      -2.396267     -2.025511     -1.670523
  N      -3.045268     -1.962502     -0.362177
  C      -4.092883     -0.956190     -0.258912
  C      -4.853999     -1.154970      1.044803
  C      -3.904205     -1.086836      2.238471
  C      -2.730466     -2.086812      2.139905
  C      -1.645913     -1.757874      3.216145
  C      -1.160425     -0.286678      3.307025
  C       0.305426     -0.385503      3.748287
  C       0.809638     -1.602621      2.967141
  C      -0.343222     -2.607420      3.109274
  C      -2.099730     -1.879273      0.742461
  C     -10.455500      0.054397      4.997227
  C     -10.147237     -1.420438      5.243499
  C      -8.727786     -1.782066      4.815100
  N      -8.420879     -3.200117      4.894713
  C      -8.489535     -3.726944      6.259165
  C      -7.846030     -5.122387      6.341687
  C      -7.817947     -5.799011      4.974383
  C      -6.981390     -4.995241      3.938045
  C      -7.505507     -5.295878      2.497127
  C      -9.024939     -5.043699      2.271723
  C      -9.131111     -4.464023      0.854731
  C      -7.875563     -3.593672      0.748215
  C      -6.793938     -4.471707      1.392611
  C      -7.131263     -3.507593      4.295381
  C      -1.831326    -10.482280      9.108412
  C      -2.223359     -9.007338      9.053233
  C      -2.857341     -8.636403      7.703098
  N      -3.322431     -7.261754      7.549530
  C      -4.546725     -6.958299      8.302736
  C      -4.634578     -5.462481      8.599655
  C      -4.163109     -4.649021      7.397269
  C      -2.694509     -4.951838      6.958565
  C      -1.764766     -3.765536      7.335351
  C      -1.873837     -3.220270      8.787371
  C      -0.475373     -2.643162      9.134201
  C       0.345600     -2.746845      7.836865
  C      -0.253221     -3.968142      7.135548
  C      -2.287808     -6.249856      7.691693
  H      -0.344989     -0.169415     -3.807586
  H      -1.726444     -1.195201     -4.247473
  H      -0.288131     -1.917164     -3.497366
  H      -2.186594      0.088452     -2.119461
  H      -0.755368     -0.631618     -1.373680
  H      -3.186178     -2.200748     -2.420794
  H      -1.752667     -2.924278     -1.676479
  H      -3.685097      0.080750     -0.289142
  H      -4.765151     -1.066631     -1.123903
  H      -5.636670     -0.386398      1.140797
  H      -5.355291     -2.132518      1.014664
  H      -3.491767     -0.067391      2.304680
  H      -4.449900     -1.283246      3.170716
  H      -2.125141     -1.992997      4.174109
  H      -1.206959      0.216653      2.328639
  H      -1.772248      0.311309      3.998388
  H       0.877153      0.532730      3.553972
  H       0.364184     -0.592255      4.831210
  H       0.949681     -1.326904      1.908796
  H       1.768278     -1.993885      3.335330
  H      -0.209476     -3.180948      4.038060
  H      -0.373930     -3.340486      2.292670
  H      -1.292638     -2.604961      0.564295
  H      -1.609137     -0.885628      0.774554
  H      -9.779984      0.706406      5.571728
  H     -10.346556      0.311471      3.932928
  H     -11.483387      0.297731      5.297658
  H     -10.294087     -1.654668      6.308628
  H     -10.847832     -2.055924      4.678242
  H      -8.004349     -1.181444      5.432001
  H      -8.581517     -1.468728      3.768081
  H      -9.543931     -3.768016      6.565995
  H      -7.974409     -3.034311      6.968886
  H      -6.819201     -5.044818      6.725288
  H      -8.396670     -5.742943      7.062406
  H      -7.432438     -6.820788      5.073025
  H      -8.845752     -5.887657      4.597413
  H      -7.313952     -6.364925      2.317583
  H      -9.619242     -5.958182      2.402475
  H      -9.390569     -4.307161      3.001440
  H      -9.083621     -5.270010      0.103983
  H     -10.066503     -3.910957      0.689512
  H      -8.017899     -2.668912      1.333277
  H      -7.625981     -3.292018     -0.278520
  H      -5.949212     -3.897355      1.797247
  H      -6.375221     -5.146460      0.630936
  H      -6.308730     -3.283209      5.001417
  H      -6.988351     -2.879543      3.403927
  H      -2.711019    -11.130369      8.977022
  H      -1.364885    -10.741238     10.068722
  H      -1.114724    -10.730752      8.310591
  H      -2.926550     -8.777469      9.869961
  H      -1.334000     -8.378365      9.220648
  H      -2.125355     -8.840618      6.900891
  H      -3.718782     -9.299977      7.513435
  H      -4.598403     -7.521331      9.254860
  H      -5.419111     -7.270246      7.698382
  H      -4.036956     -5.212135      9.488603
  H      -5.675382     -5.203006      8.845347
  H      -4.824570     -4.874808      6.548369
  H      -4.273106     -3.576590      7.613992
  H      -2.073927     -2.954524      6.653334
  H      -2.146517     -4.013412      9.497806
  H      -2.659686     -2.454769      8.862814
  H      -0.526840     -1.616156      9.520594
  H      -0.002753     -3.253657      9.917541
  H       1.425637     -2.832023      8.019787
  H       0.188763     -1.855019      7.206039
  H       0.085687     -4.888732      7.639822
  H       0.041435     -4.036851      6.080162
  H      -2.057105     -5.989977      8.745507
  H      -1.355439     -6.668262      7.295059
  N      -4.023196     -2.633926      5.049040
  N      -4.752785     -1.566981      5.650933
  H      -5.753438     -1.501706      5.356300
  H      -4.291261     -0.664735      5.449916
  H      -4.756722     -1.682769      6.679866
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.064756112733
  N      -3.191406     -3.495096      2.414321
  C      -3.066463     -4.467646      1.323397
  C      -2.347530     -5.702662      1.822369
  N      -3.047042     -6.188782      3.029166
  C      -4.237758     -6.999666      2.702035
  C      -5.241428     -6.803110      3.817967
  N      -5.501547     -5.362596      3.979964
  Mo     -3.852478     -4.240399      4.168761
  N      -2.678724     -5.160529      5.501976
  C      -1.553099     -5.869150      4.891375
  C      -2.134884     -6.904056      3.951322
  H      -0.910581     -6.361323      5.632097
  H      -0.892414     -5.182479      4.332639
  H      -2.718685     -7.622888      4.541547
  H      -1.364768     -7.454335      3.383781
  H      -6.155200     -7.362301      3.575573
  H      -4.848703     -7.221735      4.763568
  H      -4.667673     -6.623478      1.763846
  H      -3.963893     -8.060032      2.561647
  H      -2.533231     -4.056999      0.462085
  H      -4.063725     -4.741455      0.937597
  H      -1.320731     -5.436618      2.110020
  H      -2.299787     -6.495426      1.054245
  C      -1.123056     -0.987988     -3.493644
  C      -1.702553     -0.781691     -2.095582
  C      -2.499784     -2.011647     -1.633966
  N      -3.114516     -1.962659     -0.307932
  C      -4.188383     -0.987035     -0.177085
  C      -4.905672     -1.203552      1.148979
  C      -3.923167     -1.105465      2.314441
  C      -2.727357     -2.075279      2.184289
  C      -1.621207     -1.729666      3.233170
  C      -1.172331     -0.246390      3.328950
  C       0.307750     -0.311614      3.727276
  C       0.821813     -1.506329      2.918004
  C      -0.300247     -2.543226      3.079069
  C      -2.141446     -1.851006      0.770389
  C     -10.337504      0.123389      4.845333
  C     -10.052809     -1.344511      5.153224
  C      -8.645695     -1.745172      4.721544
  N      -8.356820     -3.163886      4.843124
  C      -8.414022     -3.648696      6.224147
  C      -7.787375     -5.049536      6.340094
  C      -7.785408     -5.770540      4.995149
  C      -6.954496     -5.008244      3.923964
  C      -7.495444     -5.344215      2.496413
  C      -9.000249     -5.019938      2.263340
  C      -9.080532     -4.481747      0.827880
  C      -7.777143     -3.689286      0.686888
  C      -6.744893     -4.605358      1.356946
  C      -7.081046     -3.507106      4.235474
  C      -1.898954    -10.531670      9.094587
  C      -2.271696     -9.051224      9.055920
  C      -2.913394     -8.660515      7.715308
  N      -3.360222     -7.278292      7.575655
  C      -4.572768     -6.963150      8.343230
  C      -4.651915     -5.462848      8.620285
  C      -4.174935     -4.670240      7.406846
  C      -2.704135     -4.979431      6.979375
  C      -1.776364     -3.792100      7.355518
  C      -1.866561     -3.267799      8.816048
  C      -0.469001     -2.677464      9.145427
  C       0.333203     -2.760642      7.834290
  C      -0.266396     -3.978261      7.127191
  C      -2.312445     -6.279369      7.719056
  H      -0.553761     -0.109975     -3.829159
  H      -1.920858     -1.170801     -4.229914
  H      -0.445119     -1.855287     -3.517696
  H      -2.354898      0.106406     -2.091373
  H      -0.886597     -0.576815     -1.383624
  H      -3.305234     -2.208583     -2.362213
  H      -1.834044     -2.894145     -1.656590
  H      -3.812377      0.061477     -0.221864
  H      -4.881802     -1.119674     -1.022182
  H      -5.706311     -0.456531      1.266270
  H      -5.381617     -2.195831      1.134920
  H      -3.534410     -0.075347      2.365454
  H      -4.437413     -1.311621      3.262882
  H      -2.065242     -1.986662      4.201498
  H      -1.260315      0.268037      2.358991
  H      -1.779947      0.326023      4.045703
  H       0.849558      0.623851      3.528182
  H       0.402555     -0.528470      4.805976
  H       0.925841     -1.215118      1.859440
  H       1.800304     -1.876657      3.254957
  H      -0.125126     -3.125901      3.995929
  H      -0.334526     -3.266395      2.253383
  H      -1.319300     -2.554271      0.569998
  H      -1.676963     -0.844587      0.789413
  H      -9.640777      0.785990      5.381977
  H     -10.237703      0.332013      3.769305
  H     -11.356524      0.400690      5.147515
  H     -10.187613     -1.529119      6.229921
  H     -10.772240     -1.992637      4.626875
  H      -7.906194     -1.136816      5.312017
  H      -8.504769     -1.466517      3.663988
  H      -9.464645     -3.664929      6.546441
  H      -7.879524     -2.940770      6.904132
  H      -6.754145     -4.974137      6.708017
  H      -8.336039     -5.639766      7.087648
  H      -7.407802     -6.793135      5.122004
  H      -8.818965     -5.861986      4.634353
  H      -7.362523     -6.428329      2.362938
  H      -9.642273     -5.896512      2.426155
  H      -9.324142     -4.240665      2.968843
  H      -9.085838     -5.313102      0.103431
  H      -9.983347     -3.880580      0.648488
  H      -7.862689     -2.738062      1.240472
  H      -7.514178     -3.436650     -0.349964
  H      -5.862876     -4.068304      1.733112
  H      -6.373751     -5.332334      0.618519
  H      -6.241391     -3.272646      4.921968
  H      -6.942829     -2.908378      3.323829
  H      -2.788398    -11.167452      8.966115
  H      -1.426996    -10.805528     10.048376
  H      -1.192796    -10.783449      8.288094
  H      -2.963922     -8.819268      9.881741
  H      -1.372153     -8.435694      9.220543
  H      -2.192618     -8.869567      6.903845
  H      -3.786324     -9.310347      7.529597
  H      -4.611518     -7.513750      9.303879
  H      -5.455275     -7.279429      7.755585
  H      -4.053164     -5.203335      9.506200
  H      -5.690882     -5.192474      8.861894
  H      -4.833573     -4.910098      6.560032
  H      -4.285921     -3.593713      7.603736
  H      -2.103281     -2.973519      6.690117
  H      -2.115521     -4.074514      9.520010
  H      -2.661033     -2.513714      8.916604
  H      -0.526288     -1.654004      9.540868
  H       0.022708     -3.288417      9.916883
  H       1.416753     -2.838951      7.999599
  H       0.159673     -1.862578      7.216305
  H       0.089802     -4.902477      7.613029
  H       0.009645     -4.030232      6.065257
  H      -2.083246     -6.019720      8.773247
  H      -1.382627     -6.708722      7.328067
  N      -4.033160     -2.670172      5.091991
  N      -4.798237     -1.622728      5.691329
  H      -5.804574     -1.598486      5.406123
  H      -4.375040     -0.704971      5.473347
  H      -4.785557     -1.727628      6.721345
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.065141068757
  N      -3.174767     -3.482593      2.405700
  C      -3.049109     -4.464794      1.321036
  C      -2.348573     -5.704464      1.833283
  N      -3.056811     -6.175580      3.040464
  C      -4.253296     -6.981494      2.723180
  C      -5.253356     -6.766909      3.841225
  N      -5.512210     -5.323494      3.985219
  Mo     -3.847962     -4.210015      4.160238
  N      -2.671901     -5.124569      5.494930
  C      -1.552730     -5.849744      4.890854
  C      -2.147278     -6.889588      3.965894
  H      -0.911806     -6.339163      5.634124
  H      -0.888882     -5.174401      4.322580
  H      -2.734898     -7.596395      4.566477
  H      -1.384689     -7.452780      3.400413
  H      -6.169693     -7.327590      3.610627
  H      -4.858608     -7.173331      4.791563
  H      -4.682999     -6.612715      1.782130
  H      -3.986205     -8.045093      2.593183
  H      -2.499484     -4.065416      0.464475
  H      -4.044015     -4.729334      0.924181
  H      -1.320108     -5.447156      2.123220
  H      -2.305447     -6.502498      1.070376
  C      -1.038488     -1.083345     -3.523147
  C      -1.613953     -0.850925     -2.127425
  C      -2.446570     -2.054362     -1.658417
  N      -3.062850     -1.977041     -0.334315
  C      -4.114301     -0.975800     -0.215731
  C      -4.838646     -1.165584      1.110268
  C      -3.857891     -1.074790      2.275664
  C      -2.683777     -2.072402      2.161145
  C      -1.575167     -1.737716      3.208854
  C      -1.083528     -0.266004      3.272222
  C       0.392228     -0.365036      3.680348
  C       0.875548     -1.594983      2.905195
  C      -0.278481     -2.594231      3.081931
  C      -2.090076     -1.879162      0.745859
  C     -10.450383      0.077195      4.993440
  C     -10.135132     -1.396946      5.242607
  C      -8.725338     -1.761048      4.783292
  N      -8.415182     -3.178696      4.866495
  C      -8.466612     -3.693786      6.237095
  C      -7.808556     -5.081409      6.332426
  C      -7.789279     -5.780120      4.975895
  C      -6.972199     -4.984520      3.921324
  C      -7.519070     -5.308906      2.491797
  C      -9.034362     -5.011009      2.290916
  C      -9.154636     -4.440745      0.871162
  C      -7.868728     -3.624744      0.718022
  C      -6.805881     -4.534892      1.349741
  C      -7.131548     -3.489313      4.254576
  C      -1.815847    -10.531760      9.004065
  C      -2.213533     -9.057327      8.991374
  C      -2.860900     -8.653689      7.657552
  N      -3.329482     -7.276615      7.540401
  C      -4.546936     -6.992460      8.310985
  C      -4.658266     -5.493539      8.595805
  C      -4.189677     -4.679621      7.392089
  C      -2.710798     -4.958016      6.975179
  C      -1.815387     -3.753374      7.374565
  C      -1.955048     -3.235276      8.833599
  C      -0.581693     -2.610313      9.199908
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  C      -0.295787     -3.905294      7.186554
  C      -2.299640     -6.261433      7.701577
  H      -0.443408     -0.224396     -3.863719
  H      -1.840111     -1.248079     -4.259788
  H      -0.385707     -1.970115     -3.540233
  H      -2.240614      0.055659     -2.130168
  H      -0.793592     -0.664902     -1.415236
  H      -3.255461     -2.234752     -2.387256
  H      -1.805590     -2.955315     -1.672206
  H      -3.713986      0.063406     -0.267633
  H      -4.808550     -1.099589     -1.061580
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  H       0.475236     -0.555819      4.764522
  H       0.996524     -1.333547      1.840599
  H       1.839944     -1.986230      3.259076
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  H      -0.329017     -3.334260      2.271829
  H      -1.286593     -2.606511      0.555615
  H      -1.596833     -0.886199      0.756018
  H      -9.752294      0.733443      5.535929
  H     -10.379292      0.324387      3.923212
  H     -11.466463      0.327377      5.327885
  H     -10.254856     -1.622814      6.313435
  H     -10.849901     -2.037921      4.701287
  H      -7.989324     -1.155130      5.382269
  H      -8.601195     -1.452631      3.731898
  H      -9.518060     -3.741770      6.554006
  H      -7.952965     -2.985241      6.932884
  H      -6.779024     -4.987847      6.703311
  H      -8.345130     -5.695146      7.069930
  H      -7.389707     -6.797721      5.081483
  H      -8.819952     -5.887029      4.609793
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  H      -9.363983     -4.258110      3.022482
  H      -9.164935     -5.255238      0.127616
  H     -10.070586     -3.849935      0.726568
  H      -7.958116     -2.684869      1.290305
  H      -7.634668     -3.349923     -0.320516
  H      -5.926552     -3.987960      1.717446
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  H      -6.293824     -3.254561      4.945104
  H      -7.001562     -2.872956      3.354380
  H      -2.694348    -11.180406      8.863678
  H      -1.339974    -10.814591      9.953483
  H      -1.104621    -10.757852      8.194119
  H      -2.910214     -8.852249      9.820691
  H      -1.324541     -8.429687      9.168218
  H      -2.136670     -8.837933      6.842749
  H      -3.723689     -9.313864      7.460503
  H      -4.572517     -7.548850      9.269281
  H      -5.420798     -7.328698      7.722918
  H      -4.069882     -5.228407      9.486979
  H      -5.703524     -5.244737      8.833703
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  H      -2.142320     -2.939771      6.701936
  H      -2.199166     -4.050310      9.529379
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  H      -0.675121     -1.587300      9.589797
  H      -0.096822     -3.206739      9.987055
  H       1.338070     -2.731717      8.106307
  H       0.081874     -1.781254      7.290325
  H       0.067710     -4.822574      7.680515
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  H      -2.082158     -6.012783      8.760258
  H      -1.359663     -6.668417      7.311275
  N      -4.007147     -2.638256      5.083580
  N      -4.780496     -1.590713      5.678273
  H      -5.780685     -1.564474      5.372346
  H      -4.354253     -0.673430      5.464552
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142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.065313928649
  N      -3.216503     -3.491124      2.430366
  C      -3.100766     -4.484062      1.353359
  C      -2.382115     -5.713754      1.862446
  N      -3.062816     -6.179766      3.085228
  C      -4.260440     -6.993959      2.799556
  C      -5.242340     -6.768675      3.932240
  N      -5.507317     -5.325664      4.059294
  Mo     -3.848024     -4.202320      4.206535
  N      -2.643505     -5.108041      5.521083
  C      -1.528593     -5.825563      4.903089
  C      -2.128980     -6.878323      3.995852
  H      -0.870040     -6.301354      5.639784
  H      -0.882529     -5.147046      4.318859
  H      -2.696932     -7.588501      4.611041
  H      -1.371418     -7.436667      3.419038
  H      -6.159902     -7.338152      3.728546
  H      -4.827226     -7.157274      4.881473
  H      -4.707246     -6.638023      1.861706
  H      -3.991387     -8.057866      2.677670
  H      -2.569598     -4.090443      0.484021
  H      -4.100241     -4.760646      0.976359
  H      -1.350231     -5.447366      2.130582
  H      -2.347223     -6.516830      1.104392
  C      -1.086166     -1.009850     -3.492035
  C      -1.665135     -0.802399     -2.094167
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  N      -3.119128     -1.958914     -0.326206
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  C       0.281045     -0.314194      3.717215
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  C      -7.808284     -5.726618      5.031090
  C      -6.963231     -4.986908      3.957463
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  C      -7.838474     -3.783507      0.680495
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  C      -7.111092     -3.477285      4.214684
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  C      -2.231362     -9.116993      8.917431
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  N      -3.334451     -7.273574      7.536520
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  C      -4.613266     -5.481677      8.633879
  C      -4.140153     -4.665954      7.433435
  C      -2.669566     -4.961666      7.003268
  C      -1.746963     -3.782546      7.413561
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  H      -0.492030     -0.144458     -3.816618
  H      -1.885489     -1.163410     -4.233099
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  H      -2.293050      0.102933     -2.082518
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  H      -3.301010     -2.187155     -2.382882
  H      -1.852736     -2.913846     -1.671593
  H      -3.787449      0.075367     -0.245475
  H      -4.868756     -1.090400     -1.052212
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  H      -5.394533     -2.158015      1.104071
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  H      -4.454314     -1.275557      3.231419
  H      -2.113336     -1.961411      4.194143
  H      -1.267471      0.255555      2.322759
  H      -1.804819      0.343378      4.002652
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  H       0.361567     -0.505959      4.801223
  H       0.921208     -1.262247      1.879604
  H       1.763620     -1.904478      3.302596
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  H     -11.346073      0.487275      5.107337
  H     -10.212041     -1.472603      6.155272
  H     -10.805920     -1.918150      4.550796
  H      -7.927618     -1.089577      5.222892
  H      -8.535731     -1.440941      3.582491
  H      -9.541028     -3.589295      6.478815
  H      -7.970936     -2.843048      6.852815
  H      -6.830376     -4.870092      6.745095
  H      -8.414987     -5.536873      7.103181
  H      -7.418223     -6.739737      5.193031
  H      -8.832069     -5.845917      4.650007
  H      -7.282768     -6.455690      2.420817
  H      -9.587462     -6.044109      2.468705
  H      -9.360675     -4.365214      2.981383
  H      -9.068061     -5.481460      0.138533
  H     -10.031272     -4.082789      0.655368
  H      -7.973583     -2.820347      1.201964
  H      -7.588135     -3.552107     -0.364441
  H      -5.914790     -4.024734      1.749895
  H      -6.340744     -5.344097      0.663313
  H      -6.281979     -3.223268      4.906905
  H      -6.955245     -2.905043      3.290088
  H      -2.754137    -11.226162      8.739794
  H      -1.371856    -10.916491      9.810749
  H      -1.171214    -10.813668      8.049810
  H      -2.906488     -8.923202      9.766520
  H      -1.327344     -8.511285      9.093520
  H      -2.195657     -8.844497      6.774325
  H      -3.780094     -9.297426      7.414675
  H      -4.543459     -7.542527      9.291155
  H      -5.419511     -7.299493      7.763667
  H      -4.013592     -5.234283      9.521954
  H      -5.651893     -5.216792      8.882505
  H      -4.796709     -4.893106      6.581088
  H      -4.253874     -3.593542      7.648811
  H      -2.072451     -2.947411      6.767735
  H      -2.084319     -4.128019      9.567990
  H      -2.651179     -2.559049      9.008127
  H      -0.527076     -1.684846      9.648191
  H       0.033696     -3.319303     10.003886
  H       1.437964     -2.834868      8.104036
  H       0.185237     -1.843459      7.334284
  H       0.121461     -4.892219      7.653130
  H       0.046834     -3.977999      6.129747
  H      -2.038036     -6.064451      8.760261
  H      -1.353851     -6.708065      7.288115
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  N      -4.760428     -1.564692      5.708762
  H      -5.771380     -1.568223      5.435870
  H      -4.361526     -0.646616      5.453997
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142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.065653848622
  N      -3.187753     -3.484239      2.439709
  C      -3.073095     -4.469444      1.356042
  C      -2.361697     -5.704708      1.861320
  N      -3.051721     -6.177111      3.076831
  C      -4.249280     -6.986813      2.777615
  C      -5.238881     -6.764704      3.904324
  N      -5.501490     -5.321705      4.039381
  Mo     -3.840481     -4.204645      4.205254
  N      -2.650789     -5.120668      5.522387
  C      -1.530553     -5.834237      4.909039
  C      -2.125610     -6.882118      3.991235
  H      -0.877226     -6.314390      5.647428
  H      -0.881520     -5.151330      4.333272
  H      -2.699215     -7.594522      4.598563
  H      -1.364539     -7.439101      3.417687
  H      -6.156104     -7.331434      3.692435
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  H      -4.687847     -6.624771      1.838253
  H      -3.981900     -8.050704      2.652110
  H      -2.534825     -4.071600      0.492251
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  H      -1.330757     -5.443182      2.137982
  H      -2.324221     -6.502504      1.097898
  C      -1.163023     -1.037541     -3.515930
  C      -1.717659     -0.822194     -2.109367
  C      -2.531274     -2.037308     -1.637324
  N      -3.133469     -1.972780     -0.306656
  C      -4.199753     -0.989156     -0.176576
  C      -4.904846     -1.185213      1.158898
  C      -3.909512     -1.083711      2.311676
  C      -2.725278     -2.066671      2.182826
  C      -1.613790     -1.718104      3.220867
  C      -1.146393     -0.238673      3.286794
  C       0.335115     -0.313743      3.677869
  C       0.831251     -1.533911      2.896245
  C      -0.304862     -2.552412      3.078105
  C      -2.149965     -1.861181      0.761615
  C     -10.355445      0.184964      4.776262
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  C      -6.741335     -4.618374      1.372022
  C      -7.100515     -3.465164      4.210364
  C      -1.822912    -10.599452      8.909204
  C      -2.215324     -9.124173      8.941676
  C      -2.877906     -8.683018      7.627612
  N      -3.332151     -7.298963      7.547418
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  C      -4.638312     -5.517983      8.630150
  C      -4.171710     -4.706056      7.424824
  C      -2.692911     -4.980339      7.006137
  C      -1.791862     -3.788879      7.426015
  C      -1.901541     -3.319831      8.903796
  C      -0.524467     -2.696626      9.258658
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  C      -2.287867     -6.298801      7.709367
  H      -0.581087     -0.170825     -3.858764
  H      -1.974750     -1.202987     -4.240862
  H      -0.503203     -1.918188     -3.551380
  H      -2.352082      0.078580     -2.093753
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  H      -3.346362     -2.223150     -2.357506
  H      -1.880516     -2.930773     -1.662855
  H      -3.818467      0.056619     -0.237065
  H      -4.902052     -1.127327     -1.013319
  H      -5.696820     -0.429139      1.276978
  H      -5.389961     -2.172233      1.161629
  H      -3.507896     -0.057578      2.344335
  H      -4.417583     -1.269826      3.265685
  H      -2.059016     -1.951715      4.195653
  H      -1.234403      0.260073      2.308709
  H      -1.743022      0.352341      3.997303
  H       0.887356      0.609570      3.452779
  H       0.433248     -0.503292      4.760784
  H       0.940246     -1.268212      1.831591
  H       1.804332     -1.910425      3.241546
  H      -0.136639     -3.125569      4.002107
  H      -0.350806     -3.287250      2.263311
  H      -1.336719     -2.574250      0.560942
  H      -1.673015     -0.860381      0.768741
  H      -9.643189      0.842888      5.297551
  H     -10.274474      0.391434      3.698396
  H     -11.366190      0.471394      5.096567
  H     -10.207448     -1.469014      6.157852
  H     -10.800677     -1.929462      4.558107
  H      -7.927456     -1.077913      5.225337
  H      -8.531998     -1.430375      3.584371
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  H      -6.797908     -4.852194      6.728229
  H      -8.375320     -5.527611      7.106430
  H      -7.400544     -6.727967      5.185530
  H      -8.819930     -5.835032      4.654966
  H      -7.312243     -6.438177      2.412303
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  H      -9.336586     -4.293896      2.968355
  H      -9.069744     -5.420332      0.126932
  H      -9.996846     -3.996850      0.641470
  H      -7.908147     -2.786526      1.189256
  H      -7.539250     -3.530816     -0.375684
  H      -5.882590     -4.041535      1.743268
  H      -6.338194     -5.351110      0.656444
  H      -6.268718     -3.209885      4.899885
  H      -6.947867     -2.889578      3.287148
  H      -2.705110    -11.241498      8.763802
  H      -1.335118    -10.909304      9.843761
  H      -1.123834    -10.806146      8.084020
  H      -2.899829     -8.939651      9.785405
  H      -1.321613     -8.505057      9.124019
  H      -2.168004     -8.857176      6.798456
  H      -3.751167     -9.328554      7.428676
  H      -4.538203     -7.572302      9.303504
  H      -5.417047     -7.353555      7.773610
  H      -4.046241     -5.254648      9.518877
  H      -5.681749     -5.265927      8.871926
  H      -4.819810     -4.954126      6.571665
  H      -4.306684     -3.633451      7.627390
  H      -2.130662     -2.954157      6.786471
  H      -2.120838     -4.160579      9.576339
  H      -2.721746     -2.598617      9.031623
  H      -0.615066     -1.683345      9.673267
  H      -0.022898     -3.307895     10.023294
  H       1.374769     -2.790968      8.127554
  H       0.106874     -1.816027      7.361858
  H       0.095773     -4.867500      7.660781
  H       0.005762     -3.945319      6.142664
  H      -2.053697     -6.070000      8.768832
  H      -1.357797     -6.710817      7.301466
  N      -3.980907     -2.624099      5.128832
  N      -4.747879     -1.569725      5.721433
  H      -5.753434     -1.551073      5.430271
  H      -4.331370     -0.654078      5.484983
  H      -4.731824     -1.661601      6.751241
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.065751142998
  N      -3.177048     -3.473412      2.456873
  C      -3.057283     -4.457095      1.371102
  C      -2.343972     -5.692126      1.875748
  N      -3.029234     -6.170092      3.092062
  C      -4.224229     -6.987073      2.799951
  C      -5.211086     -6.760587      3.929683
  N      -5.484807     -5.317999      4.045753
  Mo     -3.828507     -4.196514      4.220384
  N      -2.637054     -5.110220      5.536071
  C      -1.508616     -5.808214      4.920134
  C      -2.095120     -6.865534      4.006250
  H      -0.843705     -6.276839      5.655959
  H      -0.873192     -5.116293      4.339831
  H      -2.660785     -7.581462      4.617021
  H      -1.329934     -7.417451      3.433110
  H      -6.123945     -7.339782      3.733466
  H      -4.790732     -7.137938      4.880656
  H      -4.667033     -6.633213      1.859510
  H      -3.953160     -8.050744      2.681356
  H      -2.515100     -4.057058      0.510541
  H      -4.052717     -4.729657      0.981500
  H      -1.313352     -5.427807      2.151455
  H      -2.304573     -6.487434      1.109803
  C      -1.235549     -1.025832     -3.521189
  C      -1.764590     -0.812332     -2.104252
  C      -2.574093     -2.026066     -1.621108
  N      -3.158599     -1.960064     -0.282412
  C      -4.226251     -0.979478     -0.139453
  C      -4.913721     -1.177587      1.205121
  C      -3.903996     -1.072974      2.345064
  C      -2.720093     -2.053976      2.200519
  C      -1.597066     -1.707508      3.227342
  C      -1.124374     -0.229638      3.288471
  C       0.359924     -0.309965      3.668500
  C       0.846203     -1.531793      2.882946
  C      -0.292438     -2.546749      3.071433
  C      -2.161994     -1.844863      0.773228
  C     -10.330272      0.200552      4.623105
  C     -10.055233     -1.256991      4.985638
  C      -8.649337     -1.679643      4.571634
  N      -8.365960     -3.092916      4.751455
  C      -8.449990     -3.518912      6.150864
  C      -7.797036     -4.896517      6.349746
  C      -7.768002     -5.693937      5.048959
  C      -6.939443     -4.975415      3.948604
  C      -7.478440     -5.382058      2.537882
  C      -8.996522     -5.113615      2.318356
  C      -9.119582     -4.620242      0.870550
  C      -7.842724     -3.798791      0.674750
  C      -6.770037     -4.655558      1.362108
  C      -7.080816     -3.460066      4.180213
  C      -1.844037    -10.634613      8.839791
  C      -2.226766     -9.157498      8.902590
  C      -2.904739     -8.690818      7.605316
  N      -3.345881     -7.301362      7.550891
  C      -4.529800     -7.017860      8.370375
  C      -4.631230     -5.516726      8.647878
  C      -4.168159     -4.713009      7.435670
  C      -2.687798     -4.985874      7.021211
  C      -1.786893     -3.800849      7.457222
  C      -1.890171     -3.359051      8.943398
  C      -0.516959     -2.725930      9.297757
  C       0.297224     -2.745103      7.990678
  C      -0.272983     -3.942390      7.226136
  C      -2.290748     -6.312931      7.713267
  H      -0.655625     -0.160531     -3.871461
  H      -2.060848     -1.185270     -4.232287
  H      -0.580500     -1.909593     -3.570753
  H      -2.395634      0.090621     -2.074969
  H      -0.921411     -0.630351     -1.418320
  H      -3.399415     -2.209994     -2.330197
  H      -1.925074     -2.920662     -1.655703
  H      -3.849108      0.067662     -0.204473
  H      -4.938407     -1.120161     -0.967503
  H      -5.707100     -0.424463      1.333433
  H      -5.394107     -2.166730      1.214965
  H      -3.503945     -0.046024      2.371986
  H      -4.399376     -1.259913      3.306391
  H      -2.033062     -1.939778      4.206195
  H      -1.217835      0.269332      2.310764
  H      -1.713377      0.363838      4.003562
  H       0.913705      0.611508      3.438913
  H       0.465378     -0.499467      4.750701
  H       0.949116     -1.266006      1.817558
  H       1.820423     -1.911884      3.221570
  H      -0.119553     -3.124978      3.991912
  H      -0.348256     -3.278414      2.253939
  H      -1.348915     -2.555600      0.562420
  H      -1.688484     -0.842386      0.776226
  H      -9.618299      0.875255      5.123693
  H     -10.241839      0.365419      3.538494
  H     -11.342308      0.501480      4.926162
  H     -10.190951     -1.399254      6.068731
  H     -10.779124     -1.920346      4.484970
  H      -7.909023     -1.051455      5.141890
  H      -8.500886     -1.440098      3.505435
  H      -9.508163     -3.543937      6.446935
  H      -7.949775     -2.766850      6.809676
  H      -6.769628     -4.774282      6.718531
  H      -8.338287     -5.453729      7.127632
  H      -7.364794     -6.698363      5.233951
  H      -8.795929     -5.832290      4.685299
  H      -7.311281     -6.464841      2.439234
  H      -9.606373     -6.006993      2.511672
  H      -9.338318     -4.328588      3.009008
  H      -9.121758     -5.472658      0.170808
  H     -10.041465     -4.047495      0.694463
  H      -7.945061     -2.827471      1.189449
  H      -7.609964     -3.584811     -0.378165
  H      -5.904833     -4.073603      1.709207
  H      -6.381699     -5.395471      0.645545
  H      -6.247300     -3.189641      4.863045
  H      -6.926982     -2.904080      3.245017
  H      -2.732360    -11.269095      8.697075
  H      -1.344356    -10.962698      9.761963
  H      -1.158413    -10.831588      8.000803
  H      -2.898263     -8.983578      9.759073
  H      -1.326292     -8.547199      9.082513
  H      -2.208708     -8.860442      6.763383
  H      -3.787711     -9.324614      7.410585
  H      -4.516807     -7.567058      9.333629
  H      -5.424341     -7.360193      7.818363
  H      -4.034010     -5.248631      9.531858
  H      -5.672858     -5.260769      8.893288
  H      -4.814060     -4.973144      6.584483
  H      -4.308295     -3.638847      7.627124
  H      -2.129449     -2.955245      6.833843
  H      -2.090874     -4.215969      9.601277
  H      -2.719158     -2.651918      9.092618
  H      -0.615199     -1.714662      9.715923
  H      -0.009029     -3.335452     10.059699
  H       1.380659     -2.810757      8.162387
  H       0.113170     -1.825456      7.409635
  H       0.103614     -4.881002      7.668073
  H       0.004252     -3.936584      6.163289
  H      -2.050497     -6.094995      8.773685
  H      -1.366661     -6.731450      7.297992
  N      -3.983332     -2.619897      5.148133
  N      -4.778511     -1.577432      5.729579
  H      -5.785624     -1.591288      5.440939
  H      -4.387242     -0.654351      5.478004
  H      -4.754861     -1.653501      6.760787
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.065988043334
  N      -3.155106     -3.471729      2.482476
  C      -3.036069     -4.454728      1.394115
  C      -2.330149     -5.695298      1.895370
  N      -3.014803     -6.175248      3.110956
  C      -4.215239     -6.986825      2.826333
  C      -5.195055     -6.748606      3.961308
  N      -5.468852     -5.304989      4.063093
  Mo     -3.806730     -4.192525      4.244933
  N      -2.615596     -5.115874      5.550054
  C      -1.488435     -5.813694      4.930886
  C      -2.078190     -6.872893      4.020674
  H      -0.818579     -6.278417      5.664475
  H      -0.857880     -5.120454      4.347302
  H      -2.642049     -7.587916      4.634089
  H      -1.316149     -7.426055      3.444369
  H      -6.109564     -7.331319      3.782727
  H      -4.764515     -7.113074      4.912707
  H      -4.659526     -6.634662      1.886061
  H      -3.950844     -8.052611      2.712075
  H      -2.485986     -4.055842      0.538108
  H      -4.029967     -4.721263      0.997657
  H      -1.297798     -5.437326      2.170586
  H      -2.295139     -6.486929      1.125276
  C      -1.338647     -1.011062     -3.529042
  C      -1.840804     -0.805672     -2.101079
  C      -2.628412     -2.028371     -1.604181
  N      -3.196139     -1.965915     -0.258020
  C      -4.281816     -1.006380     -0.107095
  C      -4.948608     -1.209455      1.247143
  C      -3.925401     -1.082624      2.373013
  C      -2.727497     -2.044244      2.218253
  C      -1.603531     -1.678802      3.237215
  C      -1.157443     -0.192801      3.299279
  C       0.329381     -0.247398      3.674299
  C       0.835395     -1.457852      2.883726
  C      -0.284690     -2.493913      3.069866
  C      -2.188893     -1.827380      0.784663
  C     -10.319726      0.231665      4.510919
  C     -10.034919     -1.216821      4.903060
  C      -8.632692     -1.646749      4.482951
  N      -8.346182     -3.054631      4.698876
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  C      -7.744731     -5.646635      5.074096
  C      -6.922204     -4.962531      3.948557
  C      -7.463746     -5.411075      2.551047
  C      -8.975508     -5.119292      2.316831
  C      -9.083172     -4.653024      0.858553
  C      -7.784603     -3.870449      0.646596
  C      -6.736416     -4.741186      1.353116
  C      -7.065852     -3.439435      4.127899
  C      -1.895448    -10.685387      8.789146
  C      -2.262241     -9.205528      8.879194
  C      -2.946986     -8.711783      7.595742
  N      -3.365147     -7.314696      7.561332
  C      -4.531077     -7.019248      8.400909
  C      -4.620192     -5.514109      8.663974
  C      -4.152670     -4.726059      7.443466
  C      -2.672533     -5.006724      7.037133
  C      -1.767475     -3.830443      7.486932
  C      -1.851294     -3.420106      8.982758
  C      -0.483555     -2.766487      9.323092
  C       0.319201     -2.774336      8.008017
  C      -0.256515     -3.963847      7.235108
  C      -2.291698     -6.345201      7.718519
  H      -0.772581     -0.140286     -3.888546
  H      -2.176910     -1.175046     -4.223897
  H      -0.677883     -1.889655     -3.594383
  H      -2.479818      0.091086     -2.056540
  H      -0.985512     -0.617172     -1.431990
  H      -3.461015     -2.224063     -2.301552
  H      -1.968573     -2.914819     -1.645973
  H      -3.927419      0.048066     -0.182869
  H      -5.000850     -1.166794     -0.925581
  H      -5.752353     -0.468481      1.382563
  H      -5.413718     -2.206037      1.268248
  H      -3.541312     -0.049309      2.388714
  H      -4.404852     -1.271544      3.341554
  H      -2.028280     -1.921757      4.218713
  H      -1.263575      0.307237      2.323281
  H      -1.754208      0.388181      4.018288
  H       0.865681      0.684571      3.445198
  H       0.441222     -0.437458      4.755809
  H       0.931908     -1.186802      1.818998
  H       1.816994     -1.821648      3.219191
  H      -0.098171     -3.077730      3.984322
  H      -0.331062     -3.219651      2.246295
  H      -1.364509     -2.522774      0.566531
  H      -1.734570     -0.816007      0.780729
  H      -9.604544      0.920508      4.987117
  H     -10.244589      0.371575      3.421742
  H     -11.329460      0.536099      4.818370
  H     -10.157390     -1.334372      5.990826
  H     -10.763518     -1.893281      4.427133
  H      -7.886614     -1.002729      5.027981
  H      -8.495930     -1.434625      3.409205
  H      -9.482407     -3.466543      6.409278
  H      -7.929804     -2.666189      6.746067
  H      -6.729440     -4.664392      6.697169
  H      -8.287945     -5.340167      7.152521
  H      -7.335887     -6.643802      5.286723
  H      -8.775675     -5.798338      4.723799
  H      -7.318602     -6.499802      2.491697
  H      -9.602824     -5.997557      2.523885
  H      -9.307375     -4.315245      2.990082
  H      -9.109276     -5.519219      0.176218
  H      -9.988830     -4.058723      0.669548
  H      -7.859501     -2.885708      1.140543
  H      -7.546167     -3.685700     -0.410521
  H      -5.852879     -4.177159      1.682248
  H      -6.374109     -5.513528      0.657397
  H      -6.223332     -3.141363      4.788230
  H      -6.922529     -2.916093      3.172475
  H      -2.791581    -11.308859      8.645922
  H      -1.389778    -11.033056      9.700929
  H      -1.220388    -10.876228      7.940082
  H      -2.923612     -9.039196      9.744992
  H      -1.353420     -8.607860      9.060428
  H      -2.262549     -8.883347      6.744616
  H      -3.842746     -9.328328      7.403257
  H      -4.503298     -7.558089      9.370167
  H      -5.436086     -7.364153      7.868123
  H      -4.018834     -5.241479      9.543677
  H      -5.659091     -5.246933      8.908937
  H      -4.796389     -4.997554      6.593974
  H      -4.291365     -3.648777      7.618809
  H      -2.118562     -2.971920      6.885827
  H      -2.017259     -4.296170      9.624700
  H      -2.693197     -2.736455      9.165128
  H      -0.592654     -1.755799      9.740102
  H       0.039776     -3.366454     10.082173
  H       1.404189     -2.841218      8.169669
  H       0.130790     -1.848861      7.437552
  H       0.129219     -4.907574      7.658429
  H       0.006132     -3.941972      6.168589
  H      -2.039891     -6.140119      8.778636
  H      -1.378387     -6.777098      7.293314
  N      -3.944094     -2.623902      5.187848
  N      -4.747389     -1.586181      5.769548
  H      -5.747147     -1.591553      5.455443
  H      -4.349072     -0.661061      5.536322
  H      -4.745293     -1.675432      6.799856
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.066277685568
  N      -3.146387     -3.460786      2.511076
  C      -3.023037     -4.442047      1.421014
  C      -2.322911     -5.685590      1.920922
  N      -3.012137     -6.169927      3.130583
  C      -4.216284     -6.973422      2.842119
  C      -5.195941     -6.732598      3.977544
  N      -5.467360     -5.288939      4.081957
  Mo     -3.800272     -4.183185      4.271609
  N      -2.604689     -5.111677      5.567132
  C      -1.483048     -5.817142      4.946464
  C      -2.078401     -6.874032      4.036735
  H      -0.813829     -6.282393      5.680484
  H      -0.850454     -5.126368      4.362769
  H      -2.645136     -7.586127      4.650611
  H      -1.320826     -7.430856      3.458254
  H      -6.112887     -7.312852      3.802415
  H      -4.764331     -7.098694      4.927537
  H      -4.656237     -6.615885      1.901995
  H      -3.958046     -8.040461      2.726194
  H      -2.462482     -4.043460      0.571633
  H      -4.013635     -4.705101      1.014567
  H      -1.291285     -5.430805      2.201290
  H      -2.285977     -6.472538      1.146102
  C      -1.439757     -1.025829     -3.538558
  C      -1.915986     -0.818500     -2.102055
  C      -2.678271     -2.047971     -1.582670
  N      -3.231080     -1.979229     -0.231003
  C      -4.334582     -1.040168     -0.081034
  C      -4.983419     -1.235880      1.282986
  C      -3.948420     -1.080532      2.394805
  C      -2.741351     -2.029066      2.237989
  C      -1.619598     -1.649303      3.253030
  C      -1.181291     -0.161267      3.306587
  C       0.303346     -0.207204      3.691402
  C       0.820019     -1.418269      2.909047
  C      -0.296570     -2.458905      3.090285
  C      -2.216439     -1.810662      0.799757
  C     -10.249791      0.311497      4.435906
  C      -9.972359     -1.133777      4.846180
  C      -8.586111     -1.590171      4.400228
  N      -8.313450     -2.995834      4.647235
  C      -8.370996     -3.340796      6.071210
  C      -7.722469     -4.706420      6.340741
  C      -7.743004     -5.583277      5.092720
  C      -6.917243     -4.945990      3.942678
  C      -7.446125     -5.447177      2.558509
  C      -8.958823     -5.179603      2.301777
  C      -9.056633     -4.747131      0.831848
  C      -7.761127     -3.961390      0.611619
  C      -6.714029     -4.807634      1.347517
  C      -7.054889     -3.415441      4.052551
  C      -1.897049    -10.737399      8.716778
  C      -2.265492     -9.260103      8.837936
  C      -2.946224     -8.739968      7.562901
  N      -3.359386     -7.341142      7.551511
  C      -4.519606     -7.053398      8.400364
  C      -4.609850     -5.550291      8.675738
  C      -4.144146     -4.753242      7.461120
  C      -2.664507     -5.025133      7.055963
  C      -1.764989     -3.850925      7.524409
  C      -1.846413     -3.460064      9.024621
  C      -0.496868     -2.764785      9.356443
  C       0.309159     -2.771163      8.042552
  C      -0.253577     -3.967529      7.270524
  C      -2.281031     -6.376816      7.710734
  H      -0.889140     -0.151582     -3.912896
  H      -2.289830     -1.200900     -4.215887
  H      -0.772276     -1.898440     -3.612758
  H      -2.565174      0.070325     -2.049463
  H      -1.049994     -0.615610     -1.451302
  H      -3.516296     -2.263329     -2.267437
  H      -2.005258     -2.924367     -1.623762
  H      -4.003375      0.020271     -0.175679
  H      -5.058330     -1.227515     -0.889392
  H      -5.795345     -0.503988      1.418703
  H      -5.436333     -2.238041      1.322123
  H      -3.576457     -0.042746      2.390581
  H      -4.412441     -1.261068      3.371169
  H      -2.043437     -1.889788      4.236021
  H      -1.283953      0.331752      2.326756
  H      -1.784503      0.421878      4.018190
  H       0.836668      0.726131      3.461437
  H       0.408547     -0.392217      4.774297
  H       0.923041     -1.150816      1.844206
  H       1.800809     -1.776119      3.252831
  H      -0.111871     -3.044449      4.003848
  H      -0.337014     -3.183164      2.265129
  H      -1.380153     -2.490939      0.580071
  H      -1.783213     -0.790192      0.785160
  H      -9.512744      0.999218      4.878651
  H     -10.203494      0.429814      3.342747
  H     -11.246383      0.635013      4.765437
  H     -10.069591     -1.230641      5.938551
  H     -10.721248     -1.808442      4.400357
  H      -7.817775     -0.943173      4.909030
  H      -8.474308     -1.407428      3.318244
  H      -9.423585     -3.343106      6.388655
  H      -7.855957     -2.552711      6.674697
  H      -6.681462     -4.567595      6.662804
  H      -8.239922     -5.205611      7.172224
  H      -7.347342     -6.580934      5.327099
  H      -8.781575     -5.724681      4.760965
  H      -7.288022     -6.535529      2.534308
  H      -9.576819     -6.061637      2.520518
  H      -9.309364     -4.366425      2.953379
  H      -9.073307     -5.628185      0.168721
  H      -9.963859     -4.162197      0.622574
  H      -7.845475     -2.965815      1.081085
  H      -7.514375     -3.800444     -0.447234
  H      -5.836655     -4.230336      1.668806
  H      -6.343195     -5.597722      0.676689
  H      -6.184907     -3.082962      4.657585
  H      -6.946749     -2.942504      3.067406
  H      -2.792034    -11.358592      8.558349
  H      -1.393229    -11.103894      9.622030
  H      -1.219991    -10.909223      7.865423
  H      -2.929431     -9.114120      9.705159
  H      -1.357473     -8.666399      9.035089
  H      -2.259451     -8.898406      6.711238
  H      -3.843492     -9.349746      7.356511
  H      -4.487350     -7.599665      9.365442
  H      -5.425591     -7.394727      7.867516
  H      -4.007392     -5.283970      9.556331
  H      -5.648552     -5.285527      8.923659
  H      -4.784391     -5.025474      6.609289
  H      -4.287093     -3.677534      7.640472
  H      -2.122021     -2.985799      6.936438
  H      -1.970560     -4.350305      9.656179
  H      -2.710391     -2.810972      9.227435
  H      -0.633934     -1.750302      9.755257
  H       0.039623     -3.336531     10.127686
  H       1.394171     -2.828220      8.207073
  H       0.115108     -1.849081      7.468778
  H       0.143856     -4.907207      7.691915
  H       0.006532     -3.941840      6.203770
  H      -2.016741     -6.193389      8.771494
  H      -1.374826     -6.804408      7.266154
  N      -3.931686     -2.623085      5.238785
  N      -4.736847     -1.592423      5.830471
  H      -5.733702     -1.592546      5.508125
  H      -4.337938     -0.664892      5.609376
  H      -4.740539     -1.692664      6.859455
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.066596129031
  N      -3.142870     -3.456891      2.528003
  C      -3.019249     -4.439876      1.439612
  C      -2.317600     -5.682759      1.938489
  N      -3.000292     -6.167990      3.150396
  C      -4.205186     -6.973115      2.870253
  C      -5.183689     -6.720711      4.005223
  N      -5.456029     -5.275451      4.091455
  Mo     -3.789519     -4.174512      4.293130
  N      -2.594286     -5.110528      5.586028
  C      -1.468437     -5.803245      4.959813
  C      -2.059547     -6.865566      4.053161
  H      -0.789246     -6.259573      5.690044
  H      -0.847144     -5.105790      4.371801
  H      -2.619799     -7.580872      4.669205
  H      -1.300348     -7.418090      3.472782
  H      -6.100061     -7.304594      3.841990
  H      -4.747553     -7.074181      4.957588
  H      -4.645257     -6.623627      1.927414
  H      -3.948224     -8.041511      2.764124
  H      -2.457917     -4.043122      0.590080
  H      -4.009653     -4.703954      1.032964
  H      -1.285003     -5.427447      2.214839
  H      -2.282936     -6.468811      1.162563
  C      -1.526977     -1.020903     -3.546900
  C      -1.989637     -0.814740     -2.105826
  C      -2.720893     -2.055928     -1.570077
  N      -3.261592     -1.988594     -0.213863
  C      -4.380925     -1.069268     -0.059481
  C      -5.012146     -1.264436      1.312980
  C      -3.967660     -1.084458      2.411742
  C      -2.753269     -2.021780      2.249332
  C      -1.630686     -1.629674      3.257580
  C      -1.191443     -0.142175      3.294658
  C       0.288835     -0.187059      3.695724
  C       0.811528     -1.405342      2.928557
  C      -0.308681     -2.443003      3.105458
  C      -2.241304     -1.798182      0.807245
  C     -10.187402      0.367192      4.310993
  C      -9.927119     -1.071400      4.753958
  C      -8.541486     -1.548502      4.329023
  N      -8.280734     -2.950420      4.606829
  C      -8.341916     -3.264305      6.036700
  C      -7.704629     -4.628783      6.336785
  C      -7.733261     -5.533735      5.109215
  C      -6.904537     -4.927876      3.944287
  C      -7.444978     -5.453056      2.574019
  C      -8.956020     -5.171692      2.322359
  C      -9.060112     -4.781635      0.841044
  C      -7.758748     -4.015494      0.588880
  C      -6.713972     -4.847371      1.344813
  C      -7.030573     -3.394372      4.014387
  C      -1.873826    -10.784356      8.647422
  C      -2.243468     -9.309905      8.797247
  C      -2.930717     -8.768065      7.534800
  N      -3.345675     -7.369947      7.549200
  C      -4.498343     -7.097478      8.411733
  C      -4.597690     -5.596125      8.694761
  C      -4.139795     -4.790757      7.482480
  C      -2.658561     -5.047356      7.076531
  C      -1.767284     -3.874205      7.562128
  C      -1.857515     -3.495306      9.063631
  C      -0.525703     -2.767073      9.396689
  C       0.293421     -2.775891      8.090093
  C      -0.253827     -3.978778      7.316763
  C      -2.268766     -6.405419      7.714890
  H      -0.996618     -0.138947     -3.931989
  H      -2.381807     -1.214492     -4.212948
  H      -0.845005     -1.881787     -3.624840
  H      -2.655930      0.061094     -2.050285
  H      -1.120029     -0.590277     -1.467082
  H      -3.561196     -2.293236     -2.244658
  H      -2.030262     -2.918395     -1.612054
  H      -4.071402     -0.003554     -0.167022
  H      -5.109331     -1.277754     -0.858348
  H      -5.834176     -0.544690      1.451949
  H      -5.447701     -2.273740      1.365033
  H      -3.606779     -0.042938      2.390951
  H      -4.417312     -1.258156      3.396207
  H      -2.054783     -1.858197      4.243374
  H      -1.282661      0.337546      2.307136
  H      -1.800728      0.451828      3.991795
  H       0.826272      0.743418      3.464093
  H       0.381893     -0.363873      4.781169
  H       0.926415     -1.146100      1.862989
  H       1.787993     -1.761946      3.285450
  H      -0.131937     -3.027186      4.021461
  H      -0.346098     -3.168728      2.281482
  H      -1.394435     -2.463765      0.583307
  H      -1.827605     -0.769842      0.786223
  H      -9.448789      1.057249      4.747248
  H     -10.128667      0.462080      3.216239
  H     -11.184296      0.706105      4.623444
  H     -10.035183     -1.144921      5.847085
  H     -10.677869     -1.748250      4.314875
  H      -7.771239     -0.897607      4.829363
  H      -8.419495     -1.389897      3.244668
  H      -9.394805     -3.250925      6.352458
  H      -7.822481     -2.467149      6.625219
  H      -6.662448     -4.491629      6.654290
  H      -8.225214     -5.103923      7.180231
  H      -7.341709     -6.527824      5.364611
  H      -8.773284     -5.676464      4.783373
  H      -7.301535     -6.543106      2.570375
  H      -9.583770     -6.038252      2.572372
  H      -9.289881     -4.333700      2.951267
  H      -9.089941     -5.681397      0.204399
  H      -9.963147     -4.194290      0.621092
  H      -7.832346     -3.005453      1.027395
  H      -7.517723     -3.889681     -0.475903
  H      -5.833361     -4.266255      1.649578
  H      -6.348490     -5.655923      0.693273
  H      -6.147701     -3.045083      4.592348
  H      -6.933973     -2.951813      3.014827
  H      -2.768796    -11.403718      8.482479
  H      -1.364868    -11.166355      9.543221
  H      -1.201193    -10.939594      7.789530
  H      -2.903182     -9.180653      9.670158
  H      -1.335136     -8.718892      9.000584
  H      -2.247585     -8.910928      6.677584
  H      -3.828258     -9.375156      7.321819
  H      -4.451359     -7.647400      9.374112
  H      -5.406028     -7.444699      7.886008
  H      -3.994437     -5.330199      9.574896
  H      -5.637613     -5.339518      8.946142
  H      -4.776944     -5.067030      6.629899
  H      -4.292238     -3.717379      7.665053
  H      -2.125959     -3.005868      6.980025
  H      -1.955882     -4.393365      9.689291
  H      -2.738491     -2.871757      9.272750
  H      -0.687978     -1.749211      9.776891
  H       0.014402     -3.313875     10.183109
  H       1.376943     -2.825775      8.265746
  H       0.100413     -1.857947      7.509603
  H       0.148851     -4.914774      7.741321
  H       0.012951     -3.951788      6.251753
  H      -2.001103     -6.234212      8.777209
  H      -1.364054     -6.826407      7.261911
  N      -3.913743     -2.617853      5.268318
  N      -4.735489     -1.596565      5.855286
  H      -5.732766     -1.611984      5.533746
  H      -4.348060     -0.664730      5.633809
  H      -4.738718     -1.693341      6.884513
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.066925108988
  N      -3.125403     -3.454206      2.540003
  C      -2.981319     -4.433732      1.452241
  C      -2.279714     -5.674971      1.954700
  N      -2.969821     -6.169471      3.157560
  C      -4.173521     -6.972067      2.867302
  C      -5.161648     -6.720309      3.994588
  N      -5.431818     -5.273202      4.080833
  Mo     -3.767927     -4.177305      4.305401
  N      -2.575521     -5.122062      5.600379
  C      -1.447085     -5.806274      4.971447
  C      -2.033360     -6.868099      4.062253
  H      -0.764664     -6.258377      5.701174
  H      -0.829664     -5.104195      4.383931
  H      -2.596168     -7.584718      4.674509
  H      -1.271358     -7.419183      3.484314
  H      -6.078018     -7.300776      3.823344
  H      -4.733740     -7.079824      4.948014
  H      -4.604656     -6.621726      1.921076
  H      -3.917534     -8.040958      2.763016
  H      -2.408699     -4.032813      0.612046
  H      -3.964806     -4.701449      1.030058
  H      -1.251163     -5.415263      2.242099
  H      -2.233125     -6.456660      1.174909
  C      -1.609835     -0.947526     -3.542513
  C      -2.083262     -0.756605     -2.102928
  C      -2.744513     -2.031835     -1.556912
  N      -3.283319     -1.985174     -0.200025
  C      -4.434849     -1.107921     -0.042804
  C      -5.054340     -1.325217      1.331236
  C      -4.015019     -1.104738      2.425755
  C      -2.775184     -2.009000      2.262689
  C      -1.667025     -1.590535      3.273422
  C      -1.249767     -0.098044      3.305412
  C       0.221800     -0.122666      3.738679
  C       0.776728     -1.335765      2.985445
  C      -0.333783     -2.387682      3.138109
  C      -2.269434     -1.764599      0.821257
  C     -10.120230      0.403494      4.159349
  C      -9.883522     -1.031729      4.624980
  C      -8.489940     -1.522896      4.244636
  N      -8.238049     -2.919669      4.556828
  C      -8.304616     -3.201399      5.990627
  C      -7.668961     -4.559333      6.326674
  C      -7.704748     -5.496177      5.123723
  C      -6.881611     -4.922248      3.939109
  C      -7.449699     -5.473945      2.591768
  C      -8.961876     -5.177996      2.364873
  C      -9.094847     -4.858830      0.868956
  C      -7.797615     -4.108514      0.557163
  C      -6.739119     -4.904763      1.333320
  C      -6.999057     -3.386810      3.963208
  C      -1.966216    -10.827485      8.647466
  C      -2.295465     -9.343805      8.801768
  C      -2.977766     -8.782865      7.544849
  N      -3.363108     -7.376451      7.565626
  C      -4.501317     -7.082283      8.439707
  C      -4.565429     -5.580512      8.730120
  C      -4.103843     -4.783223      7.513571
  C      -2.632071     -5.068269      7.092038
  C      -1.707635     -3.920666      7.573388
  C      -1.788310     -3.523064      9.068061
  C      -0.450728     -2.797905      9.382522
  C       0.380714     -2.868770      8.083971
  C      -0.197492     -4.071539      7.332960
  C      -2.265234     -6.434671      7.724458
  H      -1.126525     -0.041350     -3.932849
  H      -2.452863     -1.190004     -4.207297
  H      -0.883372     -1.771490     -3.614810
  H      -2.797926      0.080588     -2.054655
  H      -1.227923     -0.476703     -1.466626
  H      -3.573135     -2.318113     -2.227048
  H      -2.008683     -2.855968     -1.596266
  H      -4.166065     -0.031551     -0.152606
  H      -5.157437     -1.345014     -0.838992
  H      -5.904174     -0.639105      1.471757
  H      -5.446735     -2.351480      1.386360
  H      -3.684131     -0.053390      2.394329
  H      -4.454100     -1.281703      3.415020
  H      -2.095708     -1.819227      4.257448
  H      -1.324398      0.370898      2.311433
  H      -1.881613      0.495011      3.982758
  H       0.752250      0.814166      3.517470
  H       0.293471     -0.297709      4.826306
  H       0.912482     -1.075537      1.922725
  H       1.749241     -1.679347      3.364668
  H      -0.165971     -2.975432      4.053561
  H      -0.351434     -3.107891      2.308779
  H      -1.400191     -2.400061      0.594658
  H      -1.892396     -0.722257      0.802630
  H      -9.392011      1.093928      4.611674
  H     -10.026445      0.486493      3.066163
  H     -11.124218      0.751227      4.437040
  H     -10.025462     -1.093040      5.714841
  H     -10.625076     -1.707663      4.169653
  H      -7.728536     -0.863938      4.745360
  H      -8.343433     -1.391558      3.160444
  H      -9.359141     -3.180900      6.299668
  H      -7.793076     -2.390127      6.569090
  H      -6.625031     -4.419578      6.636734
  H      -8.188756     -5.008220      7.184717
  H      -7.312543     -6.484645      5.398979
  H      -8.746403     -5.644685      4.807576
  H      -7.322584     -6.565079      2.607755
  H      -9.596483     -6.020149      2.672798
  H      -9.265814     -4.301980      2.957038
  H      -9.136842     -5.787747      0.277133
  H     -10.001361     -4.281176      0.638839
  H      -7.866446     -3.079634      0.948480
  H      -7.574633     -4.032298     -0.516006
  H      -5.861160     -4.305711      1.608440
  H      -6.371951     -5.731172      0.705464
  H      -6.095529     -3.007947      4.492888
  H      -6.930494     -2.983537      2.946374
  H      -2.878589    -11.422239      8.488462
  H      -1.461022    -11.223866      9.538908
  H      -1.304657    -10.998987      7.784312
  H      -2.944751     -9.197899      9.679579
  H      -1.370461     -8.777192      8.998600
  H      -2.303112     -8.937849      6.683235
  H      -3.889274     -9.369989      7.335509
  H      -4.455154     -7.636529      9.398953
  H      -5.422029     -7.407968      7.922747
  H      -3.946081     -5.331751      9.604199
  H      -5.597074     -5.302873      8.993112
  H      -4.754597     -5.046252      6.668001
  H      -4.233147     -3.707956      7.698722
  H      -2.039141     -3.047542      6.982595
  H      -1.889282     -4.413496      9.706039
  H      -2.664617     -2.892263      9.274541
  H      -0.605416     -1.762374      9.715204
  H       0.074720     -3.313784     10.198781
  H       1.459880     -2.950299      8.272764
  H       0.225543     -1.960607      7.477714
  H       0.176652     -5.010363      7.776511
  H       0.074312     -4.073118      6.268839
  H      -1.985787     -6.269240      8.785599
  H      -1.373775     -6.874056      7.263499
  N      -3.893674     -2.633836      5.303132
  N      -4.727056     -1.632080      5.902818
  H      -5.715908     -1.630896      5.558719
  H      -4.330736     -0.694765      5.727307
  H      -4.759508     -1.763517      6.927995
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.067284269974
  N      -3.125083     -3.447884      2.554908
  C      -2.987761     -4.426233      1.465306
  C      -2.288044     -5.671310      1.962895
  N      -2.969000     -6.166627      3.171345
  C      -4.175887     -6.969889      2.893961
  C      -5.154125     -6.710665      4.028736
  N      -5.424971     -5.262838      4.098917
  Mo     -3.759503     -4.171507      4.321435
  N      -2.563100     -5.117969      5.611806
  C      -1.436448     -5.801581      4.978133
  C      -2.026127     -6.863677      4.071368
  H      -0.749847     -6.252207      5.704712
  H      -0.822416     -5.098839      4.387632
  H      -2.584801     -7.581047      4.686668
  H      -1.266329     -7.413863      3.489330
  H      -6.070563     -7.295595      3.873695
  H      -4.714818     -7.058154      4.981677
  H      -4.613782     -6.623990      1.949138
  H      -3.922177     -8.039750      2.793679
  H      -2.414530     -4.026131      0.624722
  H      -3.973574     -4.689229      1.044989
  H      -1.256292     -5.415334      2.242407
  H      -2.249513     -6.451624      1.181182
  C      -1.669112     -0.945316     -3.543912
  C      -2.143719     -0.751167     -2.105025
  C      -2.777551     -2.034506     -1.545804
  N      -3.308456     -1.988649     -0.185753
  C      -4.468577     -1.123749     -0.023108
  C      -5.076100     -1.345499      1.355604
  C      -4.032618     -1.107539      2.442288
  C      -2.784624     -2.001196      2.274139
  C      -1.672883     -1.575086      3.277460
  C      -1.261211     -0.081220      3.305862
  C       0.208198     -0.101500      3.746349
  C       0.770516     -1.310263      2.991158
  C      -0.336887     -2.367149      3.135383
  C      -2.290663     -1.755421      0.828925
  C     -10.049758      0.457777      4.033997
  C      -9.826775     -0.964005      4.545136
  C      -8.438984     -1.479029      4.176744
  N      -8.197760     -2.869317      4.525782
  C      -8.253950     -3.112593      5.966314
  C      -7.627834     -4.466935      6.332809
  C      -7.689282     -5.438135      5.158103
  C      -6.872085     -4.906435      3.950706
  C      -7.455153     -5.492285      2.623362
  C      -8.965186     -5.184256      2.399231
  C      -9.107592     -4.923603      0.893013
  C      -7.807249     -4.195152      0.544060
  C      -6.748529     -4.970788      1.340748
  C      -6.975485     -3.369047      3.926321
  C      -1.939432    -10.863927      8.573652
  C      -2.276159     -9.384548      8.752002
  C      -2.957547     -8.805880      7.502638
  N      -3.348946     -7.401622      7.544851
  C      -4.489071     -7.125020      8.422661
  C      -4.561204     -5.626914      8.729954
  C      -4.102985     -4.815554      7.521479
  C      -2.627097     -5.084354      7.103891
  C      -1.717105     -3.934949      7.608697
  C      -1.809545     -3.565731      9.109102
  C      -0.492257     -2.809819      9.436245
  C       0.353075     -2.860222      8.144791
  C      -0.203659     -4.061631      7.374886
  C      -2.255423     -6.457076      7.719932
  H      -1.204902     -0.032876     -3.943120
  H      -2.508258     -1.210762     -4.205016
  H      -0.925961     -1.754948     -3.610362
  H      -2.875677      0.071426     -2.063294
  H      -1.293239     -0.446970     -1.473078
  H      -3.604633     -2.341470     -2.209025
  H      -2.026527     -2.844873     -1.583974
  H      -4.212514     -0.044677     -0.136870
  H      -5.193813     -1.370750     -0.814044
  H      -5.935705     -0.672229      1.499750
  H      -5.451218     -2.378214      1.416179
  H      -3.711935     -0.053287      2.403051
  H      -4.462969     -1.282655      3.436200
  H      -2.094254     -1.804433      4.264546
  H      -1.331135      0.384028      2.309665
  H      -1.898318      0.512507      3.977854
  H       0.736525      0.837982      3.530880
  H       0.275279     -0.280297      4.833692
  H       0.909666     -1.045571      1.929878
  H       1.742880     -1.651489      3.373140
  H      -0.167468     -2.962779      4.045513
  H      -0.353161     -3.080022      2.299607
  H      -1.416176     -2.381977      0.597050
  H      -1.925026     -0.708919      0.806298
  H      -9.313929      1.154759      4.463948
  H      -9.955887      0.505299      2.938546
  H     -11.050081      0.824310      4.301053
  H      -9.966510     -0.988903      5.636840
  H     -10.575831     -1.647179      4.113232
  H      -7.670477     -0.813726      4.656993
  H      -8.294108     -1.379030      3.088924
  H      -9.305665     -3.073765      6.284104
  H      -7.731476     -2.290957      6.520322
  H      -6.577659     -4.329822      6.624056
  H      -8.140330     -4.884195      7.211103
  H      -7.304514     -6.423565      5.455792
  H      -8.736127     -5.582915      4.857009
  H      -7.343969     -6.584176      2.670518
  H      -9.608321     -6.004280      2.746767
  H      -9.250909     -4.280717      2.958273
  H      -9.160122     -5.875041      0.338631
  H     -10.011848     -4.348898      0.646777
  H      -7.866286     -3.151882      0.898049
  H      -7.591045     -4.159075     -0.532562
  H      -5.865355     -4.366668      1.588286
  H      -6.389051     -5.819905      0.739344
  H      -6.055169     -2.977712      4.419138
  H      -6.926054     -3.001944      2.894736
  H      -2.848700    -11.460192      8.402069
  H      -1.434776    -11.272910      9.459845
  H      -1.274590    -11.017830      7.709525
  H      -2.928917     -9.256616      9.630215
  H      -1.354519     -8.816766      8.961441
  H      -2.280059     -8.943903      6.640248
  H      -3.866062     -9.393539      7.281429
  H      -4.438942     -7.690177      9.375459
  H      -5.408816     -7.449633      7.902848
  H      -3.942979     -5.384706      9.606754
  H      -5.594223     -5.357047      8.995382
  H      -4.748243     -5.078318      6.671326
  H      -4.242129     -3.742498      7.714742
  H      -2.057058     -3.054819      7.032427
  H      -1.885797     -4.470209      9.730813
  H      -2.703050     -2.963241      9.326584
  H      -0.675377     -1.777575      9.765095
  H       0.037008     -3.311123     10.259111
  H       1.431164     -2.931966      8.343829
  H       0.194062     -1.947857      7.546075
  H       0.180279     -5.001190      7.808793
  H       0.075017     -4.044842      6.312879
  H      -1.980730     -6.303134      8.784022
  H      -1.360054     -6.886460      7.256698
  N      -3.887140     -2.634548      5.327633
  N      -4.734440     -1.647342      5.932805
  H      -5.716984     -1.641058      5.571112
  H      -4.338171     -0.705453      5.782326
  H      -4.785985     -1.799205      6.954836
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.067484931586
  N      -3.143306     -3.443221      2.540189
  C      -3.026609     -4.422021      1.450192
  C      -2.333151     -5.673659      1.944793
  N      -2.998305     -6.161406      3.167541
  C      -4.210636     -6.965753      2.913901
  C      -5.173100     -6.695654      4.060270
  N      -5.437933     -5.246464      4.115618
  Mo     -3.764962     -4.164049      4.309621
  N      -2.558048     -5.101218      5.599520
  C      -1.441977     -5.799164      4.960523
  C      -2.046605     -6.858361      4.060586
  H      -0.755323     -6.255283      5.683486
  H      -0.824070     -5.104434      4.364320
  H      -2.601904     -7.571550      4.683795
  H      -1.294953     -7.412992      3.471423
  H      -6.092920     -7.280069      3.920624
  H      -4.722479     -7.034536      5.011797
  H      -4.660739     -6.629134      1.971311
  H      -3.959331     -8.036886      2.820376
  H      -2.455793     -4.027466      0.604346
  H      -4.020525     -4.673242      1.040161
  H      -1.295235     -5.424894      2.207960
  H      -2.311753     -6.457340      1.165734
  C      -1.527145     -0.958364     -3.533036
  C      -2.067189     -0.753438     -2.118726
  C      -2.702746     -2.039519     -1.568590
  N      -3.268118     -1.992358     -0.222336
  C      -4.424054     -1.118363     -0.082616
  C      -5.064493     -1.348464      1.279709
  C      -4.050657     -1.107933      2.393254
  C      -2.794177     -1.999928      2.254170
  C      -1.695532     -1.567687      3.269136
  C      -1.295016     -0.071048      3.305196
  C       0.166164     -0.082869      3.771829
  C       0.750363     -1.281943      3.016678
  C      -0.351520     -2.348743      3.132969
  C      -2.272581     -1.767637      0.816296
  C     -10.062847      0.494398      4.078777
  C      -9.810801     -0.917613      4.605710
  C      -8.434664     -1.434920      4.195317
  N      -8.178883     -2.820626      4.559693
  C      -8.179202     -3.038753      6.004338
  C      -7.552912     -4.391965      6.372137
  C      -7.672904     -5.383827      5.219192
  C      -6.885009     -4.886189      3.980114
  C      -7.486363     -5.511176      2.676688
  C      -8.995890     -5.201878      2.456006
  C      -9.153387     -5.035289      0.938750
  C      -7.862618     -4.314179      0.541102
  C      -6.790568     -5.042378      1.364725
  C      -6.993854     -3.346413      3.907815
  C      -1.895771    -10.867248      8.520587
  C      -2.254367     -9.393457      8.702094
  C      -2.914783     -8.812952      7.442317
  N      -3.325639     -7.414160      7.487864
  C      -4.488652     -7.158381      8.344790
  C      -4.566291     -5.669333      8.692135
  C      -4.106117     -4.826510      7.505864
  C      -2.626149     -5.080438      7.089934
  C      -1.730787     -3.927638      7.616067
  C      -1.841082     -3.585601      9.121552
  C      -0.540546     -2.813380      9.473231
  C       0.326026     -2.844525      8.194029
  C      -0.213781     -4.035586      7.395373
  C      -2.246870     -6.457162      7.692909
  H      -1.066060     -0.041337     -3.926147
  H      -2.331008     -1.252517     -4.225514
  H      -0.763628     -1.751704     -3.555008
  H      -2.814496      0.056541     -2.121581
  H      -1.250704     -0.424291     -1.454823
  H      -3.507884     -2.360958     -2.252652
  H      -1.942804     -2.842226     -1.580547
  H      -4.155215     -0.040939     -0.180850
  H      -5.132573     -1.352414     -0.892916
  H      -5.934648     -0.684487      1.403787
  H      -5.427111     -2.386625      1.327025
  H      -3.731439     -0.052882      2.365471
  H      -4.505304     -1.284817      3.376478
  H      -2.120384     -1.803909      4.253554
  H      -1.346407      0.392927      2.307055
  H      -1.949393      0.519053      3.963984
  H       0.691400      0.862228      3.572938
  H       0.215869     -0.269578      4.858728
  H       0.905673     -1.007078      1.960029
  H       1.718743     -1.618926      3.412849
  H      -0.189018     -2.955852      4.036415
  H      -0.353576     -3.050134      2.287358
  H      -1.399100     -2.401794      0.600905
  H      -1.896836     -0.724030      0.798687
  H      -9.317170      1.205352      4.467237
  H     -10.011945      0.524325      2.979553
  H     -11.055292      0.858620      4.377624
  H      -9.909412     -0.922631      5.702482
  H     -10.571946     -1.613142      4.216186
  H      -7.650960     -0.758767      4.631858
  H      -8.335755     -1.356030      3.100248
  H      -9.217558     -2.984935      6.364278
  H      -7.632057     -2.212851      6.527002
  H      -6.488850     -4.264329      6.618123
  H      -8.035225     -4.784220      7.278935
  H      -7.298884     -6.373854      5.518871
  H      -8.731569     -5.511207      4.951779
  H      -7.388272     -6.602912      2.759165
  H      -9.642507     -5.991468      2.862738
  H      -9.263345     -4.262660      2.962354
  H      -9.196115     -6.020366      0.444508
  H     -10.066215     -4.487401      0.663876
  H      -7.928474     -3.254172      0.844100
  H      -7.652689     -4.328024     -0.537623
  H      -5.912236     -4.413911      1.571450
  H      -6.422572     -5.912348      0.800197
  H      -6.043969     -2.928157      4.318438
  H      -7.015723     -3.022921      2.860287
  H      -2.794011    -11.472558      8.322792
  H      -1.407135    -11.277446      9.415494
  H      -1.208640    -11.006797      7.671207
  H      -2.929516     -9.279667      9.565705
  H      -1.345513     -8.815190      8.937936
  H      -2.217111     -8.934094      6.593373
  H      -3.810205     -9.411038      7.196058
  H      -4.460301     -7.751231      9.281574
  H      -5.398918     -7.465808      7.797555
  H      -3.951519     -5.450213      9.577316
  H      -5.600616     -5.408935      8.961207
  H      -4.747019     -5.070650      6.646350
  H      -4.249383     -3.757564      7.725980
  H      -2.075868     -3.040936      7.050768
  H      -1.909366     -4.501702      9.726422
  H      -2.745352     -3.000006      9.341901
  H      -0.746695     -1.784223      9.798851
  H      -0.017405     -3.306589     10.304979
  H       1.401011     -2.917067      8.409706
  H       0.173277     -1.923454      7.607667
  H       0.171287     -4.980611      7.816821
  H       0.077095     -3.995326      6.337821
  H      -1.989824     -6.309083      8.761517
  H      -1.337732     -6.868949      7.238975
  N      -3.906554     -2.633350      5.319420
  N      -4.764837     -1.675940      5.950494
  H      -5.739043     -1.651646      5.570885
  H      -4.366427     -0.727637      5.851705
  H      -4.842791     -1.876919      6.963534
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.067860202678
  N      -3.135031     -3.431401      2.573619
  C      -3.009530     -4.406522      1.480373
  C      -2.312199     -5.657103      1.970002
  N      -2.973983     -6.153397      3.189656
  C      -4.183302     -6.962581      2.938563
  C      -5.146619     -6.689167      4.085052
  N      -5.419706     -5.240975      4.129504
  Mo     -3.751101     -4.157516      4.341567
  N      -2.540641     -5.101911      5.622505
  C      -1.418178     -5.781316      4.976554
  C      -2.014738     -6.845625      4.076722
  H      -0.720859     -6.228896      5.694788
  H      -0.814430     -5.075480      4.379271
  H      -2.562337     -7.565109      4.699264
  H      -1.260090     -7.392264      3.484233
  H      -6.063034     -7.280860      3.955962
  H      -4.689175     -7.015915      5.036991
  H      -4.633161     -6.631440      1.994461
  H      -3.928659     -8.033285      2.850099
  H      -2.435480     -4.006351      0.639539
  H      -3.999182     -4.660539      1.063198
  H      -1.275585     -5.405020      2.235080
  H      -2.286756     -6.436003      1.186323
  C      -1.634539     -0.934369     -3.517971
  C      -2.154812     -0.735412     -2.095503
  C      -2.767234     -2.028604     -1.535839
  N      -3.315624     -1.986350     -0.182615
  C      -4.484219     -1.131184     -0.031452
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  C       0.137687     -0.032815      3.782002
  C       0.730770     -1.230387      3.031499
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  C      -9.766888     -0.876915      4.460249
  C      -8.393985     -1.417008      4.070870
  N      -8.150370     -2.791830      4.478585
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  C      -7.537848     -4.300366      6.347207
  C      -7.655937     -5.334555      5.233045
  C      -6.865567     -4.881780      3.978281
  C      -7.474622     -5.541364      2.697277
  C      -8.984389     -5.232363      2.478492
  C      -9.151417     -5.108160      0.958502
  C      -7.861323     -4.402260      0.532355
  C      -6.785208     -5.106446      1.371533
  C      -6.967292     -3.346015      3.847875
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  C      -2.298312     -9.440662      8.672654
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  N      -3.341871     -7.422147      7.498466
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  C      -4.542905     -5.666805      8.724346
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  C      -0.179615     -4.081989      7.396150
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  H      -1.190380     -0.012270     -3.918287
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  H       0.882306     -0.959048      1.973514
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  H      -1.430686     -2.365403      0.618537
  H      -1.950716     -0.694648      0.819220
  H      -9.245119      1.233733      4.275759
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  H     -10.987366      0.908221      4.179735
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  H      -7.606571     -0.734820      4.491110
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  H      -2.963512     -9.330633      9.544170
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  H      -5.571811     -5.392776      9.000630
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  H      -1.971834     -6.356696      8.766596
  H      -1.347571     -6.911408      7.230770
  N      -3.895655     -2.632846      5.365234
  N      -4.777867     -1.692280      5.992698
  H      -5.745272     -1.672183      5.593456
  H      -4.387953     -0.739133      5.913499
  H      -4.872494     -1.906754      7.001159
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.067887909112
  N      -3.145773     -3.427292      2.580318
  C      -3.023654     -4.399344      1.483167
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  N      -2.975130     -6.148500      3.186142
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  Mo     -3.757767     -4.160525      4.345820
  N      -2.537843     -5.102381      5.619010
  C      -1.413520     -5.770858      4.966013
  C      -2.007381     -6.837294      4.065709
  H      -0.710588     -6.216943      5.679631
  H      -0.818421     -5.058169      4.369048
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  H      -6.059599     -7.290164      3.951418
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  H      -4.631528     -6.636069      1.992236
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  H      -1.283987     -5.391499      2.229206
  H      -2.293377     -6.425119      1.180993
  C      -1.593206     -0.911638     -3.488847
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  C      -7.657274     -5.335004      5.251666
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  C      -1.665672     -3.971136      7.630574
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  C      -2.229071     -6.493080      7.692617
  H      -1.126864      0.004078     -3.877796
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  H     -10.990451      0.898432      4.038273
  H      -9.936031     -0.869229      5.455226
  H     -10.549494     -1.588455      3.960694
  H      -7.638951     -0.747923      4.463751
  H      -8.267567     -1.390493      2.927949
  H      -9.312300     -2.952835      6.188140
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  H      -6.527209     -4.086875      6.577532
  H      -8.053004     -4.626286      7.271449
  H      -7.255644     -6.290128      5.618456
  H      -8.707848     -5.514542      4.983928
  H      -7.384517     -6.634695      2.823282
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  H      -9.265319     -4.295818      3.015885
  H      -9.248632     -6.118646      0.545958
  H     -10.118255     -4.583065      0.742102
  H      -7.981996     -3.338951      0.831391
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  H      -5.953459     -4.454809      1.564864
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  H      -6.029113     -2.926598      4.314609
  H      -6.921150     -3.058397      2.813391
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  H      -1.476204    -11.345396      9.378525
  H      -1.286922    -11.060596      7.636251
  H      -2.956738     -9.320816      9.563043
  H      -1.370487     -8.880380      8.924979
  H      -2.267270     -8.963748      6.587859
  H      -3.864448     -9.407685      7.202870
  H      -4.441951     -7.747456      9.317753
  H      -5.394988     -7.443934      7.847154
  H      -3.890713     -5.457438      9.612176
  H      -5.546455     -5.385468      9.017674
  H      -4.714498     -5.057401      6.695117
  H      -4.182883     -3.754779      7.768001
  H      -2.011790     -3.069035      7.092198
  H      -1.765485     -4.587647      9.731154
  H      -2.611395     -3.074898      9.414498
  H      -0.587256     -1.871165      9.797293
  H       0.138597     -3.402382     10.279536
  H       1.507599     -3.036904      8.345180
  H       0.283121     -2.004064      7.590967
  H       0.221083     -5.062340      7.752719
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  H      -1.945112     -6.364540      8.756549
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  N      -3.923300     -2.631617      5.365452
  N      -4.821499     -1.705615      5.994775
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  H      -4.464624     -0.742945      5.887038
  H      -4.880592     -1.901308      7.009107
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.068230283402
  N      -3.143141     -3.418152      2.580322
  C      -3.025928     -4.393080      1.485126
  C      -2.322675     -5.641996      1.969262
  N      -2.969734     -6.140185      3.194897
  C      -4.176744     -6.956816      2.957699
  C      -5.133878     -6.677132      4.108666
  N      -5.411920     -5.229677      4.145444
  Mo     -3.746474     -4.144277      4.349201
  N      -2.524433     -5.085008      5.622177
  C      -1.401456     -5.753572      4.966653
  C      -1.997327     -6.824724      4.073175
  H      -0.692995     -6.193395      5.678646
  H      -0.811443     -5.041596      4.363537
  H      -2.535334     -7.546206      4.701373
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  H      -4.018548     -4.646329      1.074533
  H      -1.285113     -5.385373      2.226137
  H      -2.300360     -6.420438      1.185194
  C      -1.592683     -0.905125     -3.494721
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  C      -2.750081     -2.003936     -1.530191
  N      -3.309944     -1.967341     -0.181423
  C      -4.480117     -1.113365     -0.035923
  C      -5.109942     -1.351788      1.330469
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  C      -2.826827     -1.967012      2.292044
  C      -1.735032     -1.515461      3.304497
  C      -1.352833     -0.014227      3.328344
  C       0.111489     -0.002097      3.785301
  C       0.707398     -1.207890      3.050682
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  C      -2.313016     -1.728150      0.852703
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  N      -3.340398     -7.427949      7.476768
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  C      -4.517887     -5.675209      8.728784
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  C      -1.662922     -3.981451      7.655166
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  C      -0.428206     -2.909483      9.504340
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  H      -1.145914      0.018359     -3.888432
  H      -2.396061     -1.208411     -4.183453
  H      -0.819544     -1.688481     -3.522380
  H      -2.881054      0.093924     -2.072712
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  H      -1.984083     -2.800766     -1.548424
  H      -4.231045     -0.031473     -0.136912
  H      -5.187935     -1.360282     -0.842480
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  H      -5.457294     -2.395131      1.382428
  H      -3.788455     -0.034122      2.402332
  H      -4.538852     -1.269787      3.425054
  H      -2.160054     -1.744367      4.290424
  H      -1.417101      0.443623      2.328332
  H      -2.010500      0.570124      3.988062
  H       0.624796      0.944541      3.564840
  H       0.169443     -0.164897      4.875339
  H       0.860642     -0.949213      1.989917
  H       1.678873     -1.528123      3.452529
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  H      -1.433292     -2.352658      0.635948
  H      -1.949761     -0.680781      0.832739
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  H      -9.898554      0.523501      2.666489
  H     -10.969037      0.930319      4.024266
  H      -9.877796     -0.811425      5.446470
  H     -10.524116     -1.554956      3.978408
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  H      -8.269768     -1.383614      2.891038
  H      -9.229837     -2.872261      6.213236
  H      -7.696569     -2.012798      6.381604
  H      -6.432932     -4.007125      6.540319
  H      -7.936563     -4.514157      7.306966
  H      -7.224585     -6.230499      5.666903
  H      -8.683010     -5.444643      5.055354
  H      -7.406847     -6.653752      2.902412
  H      -9.648904     -6.009555      3.052592
  H      -9.255400     -4.283518      3.007601
  H      -9.271414     -6.230002      0.632870
  H     -10.133899     -4.682491      0.756890
  H      -7.990843     -3.445342      0.771301
  H      -7.759758     -4.631973     -0.525064
  H      -5.964416     -4.531042      1.546224
  H      -6.468952     -6.087682      0.894864
  H      -5.996419     -2.892699      4.195068
  H      -6.973689     -3.088510      2.759937
  H      -2.907846    -11.519533      8.199157
  H      -1.505399    -11.389742      9.280600
  H      -1.318344    -11.077402      7.542649
  H      -2.971682     -9.358633      9.502452
  H      -1.384473     -8.917820      8.866986
  H      -2.288671     -8.957583      6.531270
  H      -3.886832     -9.401345      7.144124
  H      -4.440757     -7.765010      9.292598
  H      -5.402741     -7.446468      7.830949
  H      -3.885408     -5.480035      9.606768
  H      -5.542501     -5.396406      9.016359
  H      -4.709678     -5.058242      6.692309
  H      -4.179430     -3.760914      7.773411
  H      -2.001868     -3.072088      7.123940
  H      -1.760907     -4.625015      9.744994
  H      -2.634893     -3.124054      9.444809
  H      -0.634553     -1.876719      9.817385
  H       0.101864     -3.389958     10.338598
  H       1.500466     -3.058036      8.420367
  H       0.297220     -2.016473      7.644736
  H       0.221181     -5.074451      7.792564
  H       0.116668     -4.052523      6.339471
  H      -1.946552     -6.391286      8.741736
  H      -1.345888     -6.931336      7.191428
  N      -3.912996     -2.622485      5.379551
  N      -4.833999     -1.726663      6.019594
  H      -5.811373     -1.762714      5.647199
  H      -4.497726     -0.755076      5.928344
  H      -4.892026     -1.939052      7.031028
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.064168035481
  N      -3.136613     -3.422854      2.554266
  C      -3.028588     -4.405641      1.465699
  C      -2.328731     -5.652907      1.958882
  N      -2.983631     -6.136793      3.186473
  C      -4.193624     -6.946241      2.944833
  C      -5.154728     -6.661926      4.089072
  N      -5.424714     -5.212508      4.128512
  Mo     -3.753088     -4.132720      4.326105
  N      -2.541183     -5.071359      5.610162
  C      -1.421475     -5.755070      4.964541
  C      -2.022819     -6.825134      4.074938
  H      -0.721839     -6.198459      5.682991
  H      -0.820603     -5.053430      4.359932
  H      -2.571219     -7.536777      4.705804
  H      -1.272275     -7.379181      3.484420
  H      -6.072879     -7.250992      3.963339
  H      -4.695595     -6.985068      5.041522
  H      -4.644056     -6.625416      1.997352
  H      -3.939639     -8.017681      2.866819
  H      -2.465087     -4.013928      0.614593
  H      -4.025379     -4.658370      1.063335
  H      -1.290711     -5.398190      2.215887
  H      -2.308468     -6.438651      1.182025
  C      -1.538204     -0.960494     -3.528391
  C      -2.070230     -0.751755     -2.111776
  C      -2.708931     -2.034792     -1.558429
  N      -3.269430     -1.984799     -0.210132
  C      -4.430410     -1.117067     -0.069822
  C      -5.063188     -1.339171      1.297985
  C      -4.042342     -1.085831      2.402834
  C      -2.790694     -1.979612      2.263432
  C      -1.692104     -1.544530      3.277453
  C      -1.285261     -0.048886      3.298626
  C       0.182115     -0.059041      3.746178
  C       0.753188     -1.275620      3.010150
  C      -0.352159     -2.334467      3.157136
  C      -2.270416     -1.754007      0.824287
  C     -10.127100      0.486419      3.977989
  C      -9.844986     -0.916343      4.517062
  C      -8.456531     -1.414478      4.118347
  N      -8.179293     -2.786170      4.521000
  C      -8.201192     -2.974831      5.970613
  C      -7.514586     -4.283168      6.379494
  C      -7.640452     -5.320383      5.270090
  C      -6.874847     -4.860372      4.000372
  C      -7.493588     -5.525849      2.727859
  C      -9.001931     -5.214076      2.506583
  C      -9.170651     -5.129516      0.984716
  C      -7.879326     -4.439700      0.535121
  C      -6.800714     -5.115219      1.396330
  C      -6.994134     -3.325390      3.875173
  C      -1.945204    -10.901334      8.421066
  C      -2.281535     -9.426285      8.630810
  C      -2.947199     -8.815902      7.387968
  N      -3.338558     -7.412846      7.461407
  C      -4.488657     -7.159124      8.334786
  C      -4.552432     -5.673701      8.699317
  C      -4.088159     -4.820065      7.522478
  C      -2.611958     -5.080546      7.099029
  C      -1.703795     -3.947316      7.646175
  C      -1.800243     -3.637776      9.159213
  C      -0.503768     -2.859200      9.510295
  C       0.370673     -2.899673      8.235578
  C      -0.188885     -4.070147      7.419707
  C      -2.245375     -6.474609      7.672393
  H      -1.078545     -0.045217     -3.926564
  H      -2.346065     -1.255444     -4.215627
  H      -0.776401     -1.755077     -3.552666
  H      -2.813132      0.062075     -2.110660
  H      -1.248383     -0.427584     -1.452512
  H      -3.517762     -2.352975     -2.238960
  H      -1.952715     -2.841143     -1.572506
  H      -4.169597     -0.038604     -0.178157
  H      -5.140999     -1.361492     -0.874761
  H      -5.933296     -0.675922      1.422733
  H      -5.424333     -2.377926      1.356625
  H      -3.722919     -0.031374      2.358873
  H      -4.490601     -1.248458      3.392273
  H      -2.122354     -1.765357      4.262822
  H      -1.349858      0.410027      2.299165
  H      -1.929051      0.546018      3.962793
  H       0.708673      0.878977      3.519938
  H       0.245224     -0.220572      4.836081
  H       0.899805     -1.023299      1.946796
  H       1.723615     -1.609082      3.403869
  H      -0.189300     -2.920403      4.074733
  H      -0.358584     -3.056706      2.329278
  H      -1.399549     -2.392910      0.613297
  H      -1.892402     -0.712147      0.799072
  H      -9.400866      1.217870      4.363503
  H     -10.072575      0.509007      2.879050
  H     -11.128945      0.829701      4.269303
  H      -9.946818     -0.911883      5.613380
  H     -10.592135     -1.630529      4.134742
  H      -7.687270     -0.712211      4.536545
  H      -8.357765     -1.360801      3.021963
  H      -9.248574     -2.972021      6.308485
  H      -7.718071     -2.107531      6.491928
  H      -6.446409     -4.109989      6.576356
  H      -7.949382     -4.650070      7.319906
  H      -7.248293     -6.292657      5.601190
  H      -8.702432     -5.470553      5.029057
  H      -7.406965     -6.614667      2.848705
  H      -9.651010     -5.973588      2.963674
  H      -9.256753     -4.247087      2.964179
  H      -9.222350     -6.140376      0.546890
  H     -10.082672     -4.593180      0.686116
  H      -7.937770     -3.363142      0.770415
  H      -7.680353     -4.525709     -0.542090
  H      -5.930744     -4.466999      1.572852
  H      -6.423048     -6.008963      0.877635
  H      -6.039838     -2.878550      4.242952
  H      -7.037602     -3.041747      2.816668
  H      -2.853166    -11.490587      8.220291
  H      -1.455458    -11.333864      9.304521
  H      -1.267005    -11.035895      7.564050
  H      -2.945341     -9.317882      9.503411
  H      -1.362487     -8.864342      8.865815
  H      -2.260226     -8.933034      6.530017
  H      -3.853293     -9.397407      7.141191
  H      -4.454077     -7.761378      9.264972
  H      -5.405394     -7.458178      7.794072
  H      -3.932931     -5.471582      9.585163
  H      -5.583757     -5.408483      8.975644
  H      -4.734652     -5.046713      6.663046
  H      -4.219657     -3.753031      7.755936
  H      -2.039123     -3.045927      7.099704
  H      -1.844137     -4.570808      9.739725
  H      -2.708655     -3.070753      9.407964
  H      -0.715449     -1.826829      9.821310
  H       0.014315     -3.340208     10.351918
  H       1.442074     -2.999366      8.457035
  H       0.243974     -1.969468      7.658273
  H       0.185544     -5.027068      7.823012
  H       0.098596     -4.016491      6.361420
  H      -1.974163     -6.353391      8.740926
  H      -1.348611     -6.890329      7.198484
  N      -3.894315     -2.603802      5.345130
  N      -4.784071     -1.689503      5.996778
  H      -5.758432     -1.692436      5.623014
  H      -4.420436     -0.726746      5.913587
  H      -4.847889     -1.909918      7.006280
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.068463864726
  N      -3.141070     -3.419184      2.569403
  C      -3.030935     -4.397639      1.476785
  C      -2.327582     -5.645380      1.963710
  N      -2.977722     -6.136151      3.190968
  C      -4.184466     -6.951950      2.951294
  C      -5.146207     -6.671308      4.096815
  N      -5.421496     -5.222860      4.136376
  Mo     -3.754137     -4.138506      4.337461
  N      -2.534813     -5.075432      5.616200
  C      -1.412563     -5.749389      4.964906
  C      -2.009819     -6.821109      4.074037
  H      -0.707374     -6.189822      5.679771
  H      -0.819078     -5.041558      4.360600
  H      -2.552132     -7.537791      4.704192
  H      -1.257861     -7.368676      3.479365
  H      -6.062202     -7.263963      3.972329
  H      -4.684502     -6.992369      5.048609
  H      -4.636540     -6.634618      2.003797
  H      -3.925174     -8.022206      2.874181
  H      -2.468779     -4.000554      0.627206
  H      -4.026836     -4.650620      1.073427
  H      -1.289794     -5.388763      2.219594
  H      -2.306686     -6.427865      1.183626
  C      -1.559788     -0.928687     -3.506064
  C      -2.089138     -0.726916     -2.087478
  C      -2.731025     -2.011322     -1.541101
  N      -3.288621     -1.967861     -0.191485
  C      -4.447663     -1.099001     -0.044392
  C      -5.078529     -1.328749      1.322857
  C      -4.055913     -1.081681      2.427288
  C      -2.803037     -1.972969      2.281807
  C      -1.703222     -1.535112      3.292999
  C      -1.308205     -0.036293      3.316953
  C       0.163539     -0.035168      3.750156
  C       0.737797     -1.246178      3.007636
  C      -0.357718     -2.313906      3.162572
  C      -2.286736     -1.743821      0.841679
  C     -10.073397      0.493206      3.834343
  C      -9.815132     -0.895624      4.416456
  C      -8.426299     -1.411582      4.047780
  N      -8.162767     -2.776211      4.477956
  C      -8.207003     -2.940344      5.928915
  C      -7.514222     -4.234911      6.366902
  C      -7.635758     -5.300189      5.283362
  C      -6.869602     -4.866291      4.005043
  C      -7.502931     -5.543186      2.746438
  C      -9.013466     -5.230582      2.542796
  C      -9.203393     -5.163097      1.022992
  C      -7.918651     -4.478947      0.547794
  C      -6.827829     -5.143718      1.402563
  C      -6.973520     -3.332944      3.858073
  C      -1.965168    -10.918120      8.426037
  C      -2.292250     -9.441114      8.636199
  C      -2.954576     -8.826311      7.393834
  N      -3.336513     -7.420621      7.467436
  C      -4.481479     -7.159822      8.345271
  C      -4.532197     -5.675276      8.715292
  C      -4.068961     -4.821014      7.538861
  C      -2.597765     -5.089976      7.105177
  C      -1.679289     -3.964436      7.650268
  C      -1.753270     -3.670374      9.167602
  C      -0.452380     -2.894269      9.506786
  C       0.407719     -2.930811      8.221911
  C      -0.168193     -4.090766      7.402264
  C      -2.236217     -6.488952      7.672025
  H      -1.098826     -0.012182     -3.899775
  H      -2.369317     -1.218039     -4.193676
  H      -0.799795     -1.724750     -3.536033
  H      -2.829336      0.089291     -2.080176
  H      -1.265298     -0.409726     -1.427406
  H      -3.542216     -2.322547     -2.222011
  H      -1.977653     -2.820160     -1.561594
  H      -4.185076     -0.020346     -0.146170
  H      -5.159716     -1.337039     -0.849952
  H      -5.948126     -0.665862      1.452676
  H      -5.439925     -2.367366      1.376768
  H      -3.737501     -0.026638      2.389018
  H      -4.502616     -1.249612      3.416097
  H      -2.127120     -1.762595      4.279638
  H      -1.386397      0.426263      2.320197
  H      -1.950603      0.550114      3.989835
  H       0.680144      0.907309      3.519640
  H       0.238582     -0.196727      4.839179
  H       0.873171     -0.991478      1.943394
  H       1.714188     -1.572428      3.392495
  H      -0.183204     -2.898716      4.078651
  H      -0.364094     -3.035999      2.334655
  H      -1.418647     -2.385007      0.626370
  H      -1.904940     -0.703276      0.819197
  H      -9.341732      1.224596      4.210469
  H     -10.003241      0.484637      2.736128
  H     -11.074380      0.857169      4.102509
  H      -9.930512     -0.859861      5.510914
  H     -10.563240     -1.613575      4.043320
  H      -7.658629     -0.707277      4.464999
  H      -8.310685     -1.377358      2.952175
  H      -9.259469     -2.940506      6.250736
  H      -7.740076     -2.060264      6.443286
  H      -6.446558     -4.050151      6.554640
  H      -7.943482     -4.580311      7.317883
  H      -7.240784     -6.262559      5.639107
  H      -8.696900     -5.459930      5.044827
  H      -7.416447     -6.631206      2.875306
  H      -9.657537     -5.983502      3.017492
  H      -9.260400     -4.258240      2.993758
  H      -9.261246     -6.178963      0.597787
  H     -10.119358     -4.630050      0.730783
  H      -7.973666     -3.399541      0.770601
  H      -7.735190     -4.579004     -0.531108
  H      -5.958601     -4.490599      1.562175
  H      -6.453735     -6.041303      0.888303
  H      -6.020502     -2.890758      4.235287
  H      -6.996480     -3.061367      2.795610
  H      -2.876791    -11.501658      8.225348
  H      -1.477957    -11.353905      9.309247
  H      -1.288016    -11.056829      7.568898
  H      -2.955147     -9.328833      9.508959
  H      -1.369734     -8.884917      8.871141
  H      -2.268897     -8.948431      6.535595
  H      -3.864735     -9.401571      7.147556
  H      -4.449302     -7.765546      9.273361
  H      -5.401885     -7.449633      7.805993
  H      -3.905643     -5.481018      9.597806
  H      -5.559735     -5.403424      8.999183
  H      -4.722105     -5.040021      6.683108
  H      -4.191079     -3.753754      7.776915
  H      -2.019068     -3.056726      7.116885
  H      -1.786044     -4.609986      9.737950
  H      -2.658304     -3.107613      9.437025
  H      -0.660196     -1.862587      9.822509
  H       0.074358     -3.377656     10.341564
  H       1.480770     -3.039532      8.430528
  H       0.280939     -1.995051      7.653959
  H       0.207346     -5.053310      7.790822
  H       0.105061     -4.027752      6.340609
  H      -1.956253     -6.372986      8.738677
  H      -1.345846     -6.908824      7.190089
  N      -3.917358     -2.613344      5.362710
  N      -4.829717     -1.720620      6.016742
  H      -5.801906     -1.735221      5.634206
  H      -4.481487     -0.749659      5.946944
  H      -4.898392     -1.953154      7.023246
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.068525074854
  N      -3.142752     -3.416115      2.569657
  C      -3.034259     -4.394979      1.477419
  C      -2.327269     -5.641015      1.963358
  N      -2.973228     -6.131616      3.192984
  C      -4.178170     -6.951484      2.957109
  C      -5.140102     -6.669919      4.102262
  N      -5.417500     -5.221838      4.137793
  Mo     -3.753675     -4.133654      4.338869
  N      -2.530445     -5.067007      5.616639
  C      -1.406395     -5.736006      4.963609
  C      -2.001069     -6.811503      4.075152
  H      -0.697705     -6.172073      5.677654
  H      -0.818013     -5.025871      4.356987
  H      -2.539690     -7.529405      4.707103
  H      -1.248146     -7.357117      3.479882
  H      -6.055439     -7.264017      3.979114
  H      -4.677522     -6.988007      5.054583
  H      -4.631521     -6.639047      2.008588
  H      -3.916181     -8.021341      2.883486
  H      -2.476537     -3.996782      0.625359
  H      -4.031112     -4.649957      1.077723
  H      -1.289280     -5.382136      2.216189
  H      -2.306966     -6.424404      1.184219
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  C      -7.504804     -4.218957      6.368512
  C      -7.627055     -5.292723      5.293424
  C      -6.865733     -4.866398      4.009857
  C      -7.505944     -5.551032      2.759282
  C      -9.017034     -5.237832      2.561676
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  C      -7.934156     -4.507894      0.552567
  C      -6.837807     -5.162418      1.408627
  C      -6.966658     -3.334028      3.853989
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  N      -3.342558     -7.416813      7.460021
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  C      -2.236907     -6.491419      7.665442
  H      -1.094903     -0.002674     -3.895052
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  H      -0.788545     -1.713388     -3.528695
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  H      -1.968110     -2.813336     -1.558871
  H      -4.190700     -0.022839     -0.150181
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  H      -9.326485      1.225193      4.169588
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  H     -11.060530      0.860905      4.071449
  H      -9.919420     -0.844778      5.493508
  H     -10.552122     -1.612307      4.032652
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  H      -8.298269     -1.380727      2.939573
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  H      -6.436832     -4.031733      6.551861
  H      -7.930384     -4.557501      7.323601
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  H      -2.284442     -8.947522      6.521685
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  H      -4.451852     -7.762825      9.268025
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  H      -0.645934     -1.875064      9.826743
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  H       1.495304     -3.061531      8.437905
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  H      -4.503312     -0.747842      5.948220
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142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.068594160341
  N      -3.143759     -3.417064      2.569878
  C      -3.040756     -4.397221      1.478016
  C      -2.333694     -5.643745      1.962607
  N      -2.977567     -6.131274      3.194913
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  C      -2.003723     -6.809277      4.076721
  H      -0.694790     -6.163577      5.672707
  H      -0.822285     -5.021494      4.349160
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  H      -3.921431     -8.021889      2.893314
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  H      -1.294538     -5.386172      2.211876
  H      -2.317177     -6.428534      1.184865
  C      -1.533041     -0.917757     -3.496372
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  C       0.153388     -0.025405      3.749404
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  C      -7.946464     -4.522834      0.553396
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  C      -6.969604     -3.328795      3.851278
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  H      -1.071173     -0.000107     -3.886400
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  H      -2.813078      0.096303     -2.076842
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  H      -3.521721     -2.315951     -2.225942
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  H      -4.178703     -0.018808     -0.150386
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  H      -1.961398      0.551019      4.002843
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  H       0.235299     -0.184046      4.838418
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  H     -11.078775      0.853074      4.059644
  H      -9.924672     -0.837366      5.487029
  H     -10.554064     -1.617473      4.031307
  H      -7.654787     -0.691845      4.444532
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  H      -9.261220     -2.930713      6.236364
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  H      -7.927893     -4.539342      7.328076
  H      -7.230220     -6.241135      5.663126
  H      -8.690443     -5.447320      5.068048
  H      -7.432667     -6.636857      2.908686
  H      -9.668557     -5.972589      3.067993
  H      -9.262665     -4.250503      3.005392
  H      -9.290869     -6.219789      0.648396
  H     -10.145212     -4.667225      0.757583
  H      -7.998902     -3.438967      0.753947
  H      -7.773638     -4.646947     -0.524829
  H      -5.981697     -4.509774      1.557938
  H      -6.472620     -6.074122      0.912458
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  H      -2.895809    -11.503442      8.201948
  H      -1.491982    -11.365636      9.280724
  H      -1.306981    -11.067290      7.540073
  H      -2.956300     -9.332044      9.489051
  H      -1.370850     -8.896565      8.845793
  H      -2.278210     -8.949522      6.514108
  H      -3.874055     -9.397459      7.129474
  H      -4.445484     -7.770019      9.260564
  H      -5.401948     -7.441052      7.799322
  H      -3.886064     -5.492342      9.596903
  H      -5.543414     -5.400808      9.009311
  H      -4.715266     -5.025476      6.689631
  H      -4.173686     -3.749903      7.792092
  H      -2.005157     -3.054882      7.133298
  H      -1.750132     -4.640251      9.734344
  H      -2.642817     -3.143662      9.461490
  H      -0.655575     -1.874011      9.824562
  H       0.087946     -3.380276     10.355930
  H       1.496325     -3.060202      8.443975
  H       0.306691     -2.003062      7.669702
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  H      -1.944742     -6.387942      8.724341
  H      -1.346955     -6.913582      7.166915
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  N      -4.851881     -1.733019      6.029953
  H      -5.824142     -1.751914      5.647495
  H      -4.518521     -0.757916      5.979451
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142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.068682750747
  N      -3.145144     -3.416697      2.569073
  C      -3.046214     -4.399148      1.478379
  C      -2.334151     -5.643184      1.962140
  N      -2.974975     -6.127281      3.197909
  C      -4.177371     -6.952922      2.969092
  C      -5.142254     -6.665464      4.109811
  N      -5.422420     -5.216884      4.132496
  Mo     -3.762319     -4.124518      4.337477
  N      -2.527655     -5.045299      5.614001
  C      -1.403631     -5.710615      4.956458
  C      -1.998306     -6.797720      4.082344
  H      -0.684531     -6.133333      5.668043
  H      -0.828364     -5.000786      4.337492
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  H      -1.294498     -5.383734      2.207069
  H      -2.319684     -6.430645      1.187270
  C      -1.515539     -0.909912     -3.489145
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  C      -2.704805     -1.997686     -1.538300
  N      -3.271129     -1.959469     -0.192071
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  C      -5.070200     -1.319218      1.313325
  C      -4.052535     -1.074500      2.423379
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  C      -1.316149     -0.037070      3.334248
  C       0.163452     -0.031586      3.740677
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  C      -1.645438     -3.962284      7.652621
  C      -1.698775     -3.693845      9.174849
  C      -0.403593     -2.905672      9.504024
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  C      -2.237737     -6.483301      7.650967
  H      -1.045946      0.005657     -3.874847
  H      -2.322889     -1.189480     -4.183466
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  H      -2.787115      0.107269     -2.063830
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  H      -1.955406     -2.810254     -1.559542
  H      -4.165268     -0.010457     -0.146648
  H      -5.135861     -1.324025     -0.861076
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  H      -5.436334     -2.356264      1.366011
  H      -3.729961     -0.020737      2.382856
  H      -4.503109     -1.236868      3.411751
  H      -2.138765     -1.770210      4.286107
  H      -1.417862      0.434168      2.343790
  H      -1.948424      0.540171      4.024541
  H       0.672090      0.912541      3.499096
  H       0.258907     -0.191184      4.828485
  H       0.839791     -0.992174      1.922192
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  H      -1.416035     -2.405933      0.643510
  H      -1.874699     -0.714189      0.826752
  H      -9.384739      1.211597      4.149985
  H     -10.067489      0.428307      2.708494
  H     -11.113871      0.818146      4.089122
  H      -9.934151     -0.859294      5.508071
  H     -10.565242     -1.647726      4.057161
  H      -7.671904     -0.699366      4.458568
  H      -8.317901     -1.380859      2.947986
  H      -9.267353     -2.960137      6.241664
  H      -7.763635     -2.054823      6.446245
  H      -6.440178     -4.040054      6.551326
  H      -7.930993     -4.566231      7.324245
  H      -7.233042     -6.258760      5.648542
  H      -8.693375     -5.460913      5.059185
  H      -7.429278     -6.644916      2.900769
  H      -9.667574     -5.985978      3.051621
  H      -9.265884     -4.263226      2.990520
  H      -9.282877     -6.232692      0.633371
  H     -10.137709     -4.680618      0.739250
  H      -7.993952     -3.450207      0.739401
  H      -7.763492     -4.662229     -0.535364
  H      -5.980057     -4.511888      1.557953
  H      -6.460045     -6.079625      0.910497
  H      -6.017825     -2.897108      4.212613
  H      -7.010847     -3.070030      2.786315
  H      -2.958584    -11.482655      8.206732
  H      -1.542148    -11.359991      9.270802
  H      -1.371158    -11.068894      7.527446
  H      -2.978438     -9.307418      9.487996
  H      -1.393713     -8.894130      8.828285
  H      -2.322722     -8.939765      6.506253
  H      -3.918540     -9.367791      7.135909
  H      -4.455969     -7.733337      9.266963
  H      -5.418770     -7.394903      7.812299
  H      -3.868569     -5.463947      9.599265
  H      -5.528656     -5.352190      9.023135
  H      -4.709454     -4.983992      6.697434
  H      -4.146142     -3.717229      7.801450
  H      -1.980560     -3.043368      7.134768
  H      -1.703608     -4.647001      9.723268
  H      -2.606986     -3.151764      9.473833
  H      -0.619876     -1.870886      9.803653
  H       0.124945     -3.372121     10.347208
  H       1.527627     -3.082810      8.426915
  H       0.349462     -2.011104      7.655832
  H       0.232912     -5.068595      7.766621
  H       0.128748     -4.027390      6.328470
  H      -1.941090     -6.385669      8.714560
  H      -1.363003     -6.912853      7.149239
  N      -3.944736     -2.589334      5.347401
  N      -4.876297     -1.748766      6.043451
  H      -5.850810     -1.780038      5.667968
  H      -4.561742     -0.766860      6.006237
  H      -4.926835     -2.018027      7.042033
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.068766619695
  N      -3.142736     -3.419670      2.569580
  C      -3.050405     -4.403292      1.479588
  C      -2.342463     -5.649793      1.963070
  N      -2.982879     -6.128633      3.201626
  C      -4.187106     -6.952546      2.976730
  C      -5.151791     -6.659834      4.116377
  N      -5.428741     -5.210052      4.135105
  Mo     -3.765312     -4.121828      4.337515
  N      -2.524812     -5.036949      5.613294
  C      -1.405290     -5.708059      4.953372
  C      -2.006001     -6.797845      4.086701
  H      -0.683721     -6.128381      5.663742
  H      -0.831965     -5.002171      4.328150
  H      -2.542760     -7.503788      4.733702
  H      -1.258620     -7.354094      3.494163
  H      -6.067316     -7.253137      3.990826
  H      -4.694478     -6.970347      5.073763
  H      -4.640981     -6.655130      2.023350
  H      -3.924315     -8.023201      2.917477
  H      -2.509940     -4.006168      0.616092
  H      -4.053760     -4.657471      1.096297
  H      -1.300790     -5.395433      2.204448
  H      -2.334419     -6.439022      1.189993
  C      -1.502181     -0.916887     -3.488565
  C      -2.042855     -0.720102     -2.073565
  C      -2.691302     -2.006178     -1.538382
  N      -3.260379     -1.967830     -0.193351
  C      -4.420965     -1.099668     -0.054181
  C      -5.063192     -1.326995      1.308204
  C      -4.047431     -1.077206      2.418611
  C      -2.798743     -1.974288      2.284080
  C      -1.705251     -1.542887      3.307191
  C      -1.311780     -0.042089      3.337158
  C       0.168374     -0.037799      3.741605
  C       0.730641     -1.249312      2.991220
  C      -0.357631     -2.317431      3.180436
  C      -2.265844     -1.754533      0.848612
  C     -10.138325      0.459929      3.811433
  C      -9.847444     -0.913381      4.412404
  C      -8.449439     -1.407956      4.047940
  N      -8.174404     -2.769174      4.477494
  C      -8.229072     -2.938460      5.927673
  C      -7.524371     -4.224261      6.369517
  C      -7.640409     -5.294145      5.289945
  C      -6.880805     -4.860829      4.008734
  C      -7.518805     -5.548719      2.759306
  C      -9.028265     -5.232431      2.555276
  C      -9.223120     -5.196954      1.035781
  C      -7.939412     -4.525220      0.540933
  C      -6.844875     -5.167813      1.408823
  C      -6.988835     -3.327802      3.853662
  C      -2.015740    -10.911702      8.386079
  C      -2.316635     -9.429493      8.598243
  C      -2.979595     -8.804791      7.361345
  N      -3.344600     -7.393751      7.439288
  C      -4.481273     -7.125300      8.326883
  C      -4.504734     -5.646140      8.718613
  C      -4.038423     -4.780160      7.552081
  C      -2.576238     -5.067027      7.101025
  C      -1.639242     -3.958702      7.654123
  C      -1.691674     -3.694079      9.176656
  C      -0.402239     -2.896684      9.504444
  C       0.463232     -2.948539      8.221913
  C      -0.130837     -4.093847      7.393527
  C      -2.229387     -6.479204      7.645557
  H      -1.034993     -0.000236     -3.874600
  H      -2.306676     -1.200621     -4.184469
  H      -0.744591     -1.715427     -3.515535
  H      -2.781825      0.097266     -2.068410
  H      -1.223812     -0.407063     -1.405600
  H      -3.497394     -2.312470     -2.227569
  H      -1.938244     -2.815380     -1.556777
  H      -4.158953     -0.020649     -0.153801
  H      -5.125304     -1.338253     -0.866488
  H      -5.932592     -0.662023      1.429394
  H      -5.427586     -2.364444      1.363757
  H      -3.724391     -0.023801      2.373434
  H      -4.498045     -1.235083      3.407617
  H      -2.139599     -1.774471      4.287335
  H      -1.415173      0.429575      2.347140
  H      -1.942784      0.535226      4.028579
  H       0.677365      0.905920      3.499278
  H       0.265024     -0.197824      4.829218
  H       0.839826     -1.000723      1.922361
  H       1.716885     -1.570908      3.354617
  H      -0.170353     -2.876666      4.110060
  H      -0.370574     -3.061292      2.372115
  H      -1.407923     -2.414133      0.648074
  H      -1.865680     -0.721266      0.826227
  H      -9.413548      1.212608      4.158015
  H     -10.088856      0.430984      2.712378
  H     -11.140636      0.811654      4.091421
  H      -9.960244     -0.867176      5.507013
  H     -10.580979     -1.651480      4.049301
  H      -7.693408     -0.692633      4.466827
  H      -8.330518     -1.373810      2.952475
  H      -9.284674     -2.962361      6.239790
  H      -7.783597     -2.053552      6.450128
  H      -6.457228     -4.037848      6.559271
  H      -7.951331     -4.567134      7.322709
  H      -7.241581     -6.254918      5.645717
  H      -8.701358     -5.458753      5.053705
  H      -7.437100     -6.636105      2.900523
  H      -9.674540     -5.971079      3.049170
  H      -9.268024     -4.249365      2.987053
  H      -9.286768     -6.221031      0.631462
  H     -10.138461     -4.667256      0.735055
  H      -7.993142     -3.440817      0.737398
  H      -7.762189     -4.653723     -0.536077
  H      -5.982845     -4.504052      1.560922
  H      -6.461901     -6.071518      0.912278
  H      -6.029826     -2.886564      4.217047
  H      -7.021816     -3.060691      2.789836
  H      -2.938721    -11.480518      8.195002
  H      -1.526830    -11.354774      9.264742
  H      -1.349693    -11.062404      7.522229
  H      -2.969806     -9.306260      9.476983
  H      -1.383151     -8.888488      8.824899
  H      -2.300531     -8.933859      6.498873
  H      -3.898120     -9.368368      7.119550
  H      -4.453767     -7.743444      9.246852
  H      -5.409175     -7.395200      7.790153
  H      -3.864376     -5.477266      9.596486
  H      -5.524070     -5.361849      9.019595
  H      -4.704422     -4.969758      6.698839
  H      -4.135999     -3.715998      7.817348
  H      -1.974123     -3.038718      7.137921
  H      -1.686957     -4.649587      9.721365
  H      -2.603365     -3.160539      9.480243
  H      -0.626015     -1.860565      9.793840
  H       0.125251     -3.352300     10.354093
  H       1.532577     -3.082507      8.434658
  H       0.361735     -2.007464      7.657803
  H       0.238915     -5.064349      7.767953
  H       0.136131     -4.021818      6.330950
  H      -1.935184     -6.385050      8.710148
  H      -1.352558     -6.903663      7.143149
  N      -3.950548     -2.582665      5.340704
  N      -4.878850     -1.756687      6.056977
  H      -5.851252     -1.773397      5.676178
  H      -4.560644     -0.774682      6.046407
  H      -4.935214     -2.052431      7.047988
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.068875221089
  N      -3.138667     -3.423991      2.572083
  C      -3.047134     -4.408141      1.482888
  C      -2.343848     -5.656896      1.967495
  N      -2.985719     -6.132371      3.206777
  C      -4.191656     -6.953515      2.984149
  C      -5.155267     -6.656062      4.123614
  N      -5.430451     -5.205466      4.138447
  Mo     -3.764497     -4.121192      4.339767
  N      -2.518335     -5.030558      5.615163
  C      -1.404195     -5.709356      4.953596
  C      -2.011201     -6.801338      4.094244
  H      -0.680422     -6.127272      5.663106
  H      -0.831919     -5.008411      4.321996
  H      -2.551047     -7.500636      4.745857
  H      -1.267236     -7.364544      3.503933
  H      -6.071594     -7.248530      3.999560
  H      -4.698581     -6.964626      5.081857
  H      -4.645920     -6.656730      2.030802
  H      -3.931519     -8.024979      2.926720
  H      -2.505004     -4.011607      0.620026
  H      -4.050771     -4.659993      1.098453
  H      -1.300794     -5.407501      2.207860
  H      -2.339902     -6.446789      1.195087
  C      -1.515076     -0.916153     -3.490826
  C      -2.052653     -0.720769     -2.074493
  C      -2.698521     -2.007724     -1.538189
  N      -3.263349     -1.970448     -0.191395
  C      -4.422115     -1.100579     -0.047749
  C      -5.059596     -1.326964      1.316980
  C      -4.039526     -1.078938      2.423520
  C      -2.793226     -1.979054      2.285033
  C      -1.695187     -1.549583      3.304033
  C      -1.297967     -0.050002      3.330615
  C       0.182831     -0.049428      3.732293
  C       0.740252     -1.262232      2.980264
  C      -0.349867     -2.327664      3.173731
  C      -2.265190     -1.759985      0.847572
  C     -10.155981      0.456092      3.810563
  C      -9.867166     -0.920600      4.405140
  C      -8.466350     -1.411843      4.045801
  N      -8.187286     -2.773083      4.475011
  C      -8.239565     -2.941948      5.925073
  C      -7.540774     -4.232024      6.367088
  C      -7.648207     -5.296328      5.281779
  C      -6.882589     -4.857145      4.006218
  C      -7.510647     -5.542807      2.750543
  C      -9.021499     -5.235123      2.543220
  C      -9.211069     -5.189368      1.023076
  C      -7.929883     -4.504576      0.539012
  C      -6.834899     -5.147813      1.405151
  C      -6.996656     -3.323685      3.854463
  C      -2.018652    -10.906339      8.379958
  C      -2.319099     -9.424432      8.595326
  C      -2.978463     -8.796441      7.358277
  N      -3.341672     -7.385038      7.437806
  C      -4.479375     -7.116017      8.323771
  C      -4.499257     -5.638293      8.719796
  C      -4.030659     -4.770150      7.555634
  C      -2.569124     -5.060147      7.102733
  C      -1.631348     -3.953858      7.658123
  C      -1.681761     -3.694287      9.181097
  C      -0.398269     -2.887378      9.506938
  C       0.471525     -2.943585      8.227017
  C      -0.123090     -4.086964      7.395861
  C      -2.225158     -6.472580      7.647525
  H      -1.049435      0.001188     -3.877047
  H      -2.320863     -1.200009     -4.185097
  H      -0.756700     -1.713834     -3.520039
  H      -2.792579      0.095695     -2.067422
  H      -1.232569     -0.406854     -1.408250
  H      -3.506309     -2.314144     -2.225339
  H      -1.944912     -2.816268     -1.559290
  H      -4.158845     -0.021977     -0.148010
  H      -5.129689     -1.338061     -0.857544
  H      -5.927623     -0.660853      1.441382
  H      -5.425564     -2.363884      1.373604
  H      -3.713384     -0.026579      2.376370
  H      -4.485599     -1.234972      3.414697
  H      -2.127311     -1.778361      4.285930
  H      -1.401709      0.419729      2.339697
  H      -1.926517      0.530199      4.021828
  H       0.693886      0.893162      3.490169
  H       0.280707     -0.211449      4.819439
  H       0.846625     -1.013774      1.911153
  H       1.726804     -1.586055      3.340742
  H      -0.160523     -2.885026      4.103987
  H      -0.367556     -3.073105      2.366989
  H      -1.408799     -2.420403      0.643192
  H      -1.863734     -0.727172      0.825228
  H      -9.436918      1.208618      4.168971
  H     -10.095480      0.434524      2.711882
  H     -11.162010      0.803092      4.082777
  H      -9.986602     -0.880974      5.499067
  H     -10.597785     -1.657076      4.033134
  H      -7.713818     -0.694947      4.467616
  H      -8.343675     -1.376396      2.950862
  H      -9.294191     -2.958886      6.239547
  H      -7.786821     -2.059173      6.445904
  H      -6.475030     -4.048470      6.568754
  H      -7.977750     -4.579622      7.314015
  H      -7.249741     -6.257661      5.635877
  H      -8.707253     -5.461937      5.038137
  H      -7.421055     -6.630230      2.885203
  H      -9.664808     -5.981666      3.028956
  H      -9.269227     -4.256740      2.981190
  H      -9.265738     -6.210671      0.610824
  H     -10.129022     -4.663836      0.723116
  H      -7.992429     -3.422393      0.744962
  H      -7.745933     -4.620746     -0.538162
  H      -5.977000     -4.480412      1.565307
  H      -6.444821     -6.044972      0.902412
  H      -6.042074     -2.877672      4.224060
  H      -7.027192     -3.054877      2.791202
  H      -2.941602    -11.474033      8.185703
  H      -1.531679    -11.351784      9.258453
  H      -1.351006    -11.055145      7.517052
  H      -2.974313     -9.303231      9.472803
  H      -1.385873     -8.884660      8.825706
  H      -2.297433     -8.924351      6.497257
  H      -3.897097     -9.358401      7.113051
  H      -4.455512     -7.736933      9.241788
  H      -5.407304     -7.380761      7.784315
  H      -3.857747     -5.473324      9.597670
  H      -5.517785     -5.352420      9.021871
  H      -4.698304     -4.954360      6.701865
  H      -4.122964     -3.707128      7.827616
  H      -1.967467     -3.032293      7.145527
  H      -1.667219     -4.651991      9.722286
  H      -2.596767     -3.169589      9.490038
  H      -0.630040     -1.850116      9.785797
  H       0.128644     -3.331600     10.362818
  H       1.539531     -3.081698      8.443646
  H       0.376059     -2.002400      7.662405
  H       0.246584     -5.058643      7.767171
  H       0.143807     -4.011221      6.333663
  H      -1.933095     -6.379349      8.712823
  H      -1.347949     -6.897569      7.146344
  N      -3.953378     -2.581038      5.339591
  N      -4.884573     -1.780664      6.080532
  H      -5.849949     -1.772376      5.683008
  H      -4.559497     -0.801500      6.118796
  H      -4.960487     -2.122365      7.055590
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.069007308679
  N      -3.134530     -3.430722      2.577489
  C      -3.042775     -4.414328      1.488186
  C      -2.349541     -5.667723      1.974606
  N      -2.993029     -6.138479      3.214709
  C      -4.202126     -6.955596      2.997655
  C      -5.161532     -6.650527      4.139413
  N      -5.435893     -5.199367      4.146780
  Mo     -3.765752     -4.121651      4.344298
  N      -2.510726     -5.023551      5.617236
  C      -1.403577     -5.710093      4.952526
  C      -2.019190     -6.805656      4.103604
  H      -0.675423     -6.124594      5.659555
  H      -0.834911     -5.014201      4.312342
  H      -2.560726     -7.496914      4.762061
  H      -1.279692     -7.376947      3.515248
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  H      -4.658744     -6.658739      2.045396
  H      -3.946184     -8.028201      2.941927
  H      -2.492787     -4.019595      0.629361
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  H      -1.304155     -5.427309      2.213819
  H      -2.352391     -6.457745      1.202281
  C      -1.532295     -0.924881     -3.492984
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  C      -1.295940     -0.056444      3.331910
  C       0.183099     -0.055816      3.739213
  C       0.744152     -1.265816      2.985016
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  N      -8.206340     -2.779323      4.468482
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  C      -7.663540     -5.298536      5.267346
  C      -6.886672     -4.852049      4.000757
  C      -7.499474     -5.533924      2.734299
  C      -9.012372     -5.239447      2.520555
  C      -9.192512     -5.168773      0.999806
  C      -7.913487     -4.465066      0.537462
  C      -6.820373     -5.118938      1.397071
  C      -7.006525     -3.318304      3.855320
  C      -2.012811    -10.901110      8.381043
  C      -2.320908     -9.420980      8.598827
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  N      -3.332377     -7.379877      7.434481
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  C      -4.494164     -5.636016      8.718168
  C      -4.019838     -4.759020      7.562676
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  C      -1.618044     -3.950056      7.657768
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  C      -0.111156     -4.088351      7.391207
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  H      -1.070115     -0.006514     -3.880932
  H      -2.339419     -1.211253     -4.184589
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  H      -2.807825      0.085018     -2.066880
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  H      -4.164309     -0.031305     -0.144371
  H      -5.137338     -1.348550     -0.848948
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  H      -2.120870     -1.785703      4.287456
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  H       0.854696     -1.012857      1.917455
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  H      -9.445230      1.203994      4.172296
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  H     -11.171866      0.807705      4.069416
  H     -10.009032     -0.884741      5.489948
  H     -10.619948     -1.654771      4.020777
  H      -7.733198     -0.702840      4.461068
  H      -8.363613     -1.382011      2.944017
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  H      -8.020020     -4.595791      7.298064
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  H      -8.719685     -5.464664      5.012430
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  H      -9.235084     -6.183261      0.569849
  H     -10.112966     -4.645913      0.703099
  H      -7.986067     -3.387730      0.765152
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  H      -5.963023     -4.453562      1.568813
  H      -6.427611     -6.007818      0.881796
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  H      -7.028627     -3.045837      2.793241
  H      -2.931474    -11.471156      8.174036
  H      -1.534350    -11.348167      9.263359
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  H      -2.986260     -9.305637      9.469389
  H      -1.392209     -8.878929      8.841665
  H      -2.278511     -8.916909      6.502398
  H      -3.884204     -9.353021      7.101071
  H      -4.465242     -7.738637      9.224421
  H      -5.401132     -7.365347      7.760478
  H      -3.854662     -5.478816      9.598934
  H      -5.512910     -5.350096      9.019277
  H      -4.691140     -4.927863      6.707715
  H      -4.100799     -3.699500      7.851857
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  H      -1.636125     -4.645376      9.722793
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  H      -0.621598     -1.829765      9.752596
  H       0.142584     -3.295299     10.362117
  H       1.556546     -3.093066      8.440039
  H       0.407621     -2.007157      7.647548
  H       0.254973     -5.061040      7.763126
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  H      -1.929667     -6.374084      8.715768
  H      -1.337457     -6.889788      7.151814
  N      -3.960862     -2.577112      5.337182
  N      -4.886064     -1.806798      6.116089
  H      -5.844558     -1.756730      5.704813
  H      -4.545503     -0.837665      6.218489
  H      -4.985204     -2.208757      7.066257
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.069126118084
  N      -3.128751     -3.431321      2.583998
  C      -3.036393     -4.416816      1.496450
  C      -2.348398     -5.671054      1.987040
  N      -2.991466     -6.134778      3.229402
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  N      -5.434588     -5.184344      4.158780
  Mo     -3.763160     -4.109965      4.352015
  N      -2.498775     -5.002500      5.624007
  C      -1.396459     -5.693323      4.956899
  C      -2.017205     -6.796382      4.121219
  H      -0.661475     -6.100014      5.661411
  H      -0.834954     -5.001458      4.306446
  H      -2.558825     -7.478859      4.788507
  H      -1.280699     -7.375497      3.536605
  H      -6.074848     -7.231396      4.054945
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  H      -4.661227     -6.655860      2.066979
  H      -3.949645     -8.023342      2.968097
  H      -2.481243     -4.025360      0.639567
  H      -4.037787     -4.661896      1.102624
  H      -1.301492     -5.435098      2.223798
  H      -2.355641     -6.463174      1.216885
  C      -1.555816     -0.943693     -3.499985
  C      -2.080094     -0.744134     -2.079289
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  C      -6.884512     -4.843925      3.998725
  C      -7.478639     -5.528334      2.724413
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  C      -7.896671     -4.440843      0.538823
  C      -6.799763     -5.093062      1.394366
  C      -7.014099     -3.310955      3.857838
  C      -2.040133    -10.897195      8.353028
  C      -2.344426     -9.417569      8.579880
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  N      -3.337272     -7.363685      7.422618
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  C      -4.490906     -5.623191      8.716838
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  C      -2.549596     -5.039833      7.110273
  C      -1.599287     -3.946237      7.669120
  C      -1.630480     -3.699107      9.193469
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  H      -1.093620     -0.027286     -3.892506
  H      -2.368100     -1.229162     -4.185868
  H      -0.797503     -1.741170     -3.534306
  H      -2.818935      0.073184     -2.068023
  H      -1.253742     -0.429331     -1.421273
  H      -3.535688     -2.337031     -2.213178
  H      -1.970225     -2.838202     -1.556848
  H      -4.166601     -0.034817     -0.140646
  H      -5.147279     -1.351291     -0.835992
  H      -5.923859     -0.660876      1.466775
  H      -5.427614     -2.365488      1.400206
  H      -3.697392     -0.031164      2.379618
  H      -4.462876     -1.230180      3.433046
  H      -2.105625     -1.784061      4.286236
  H      -1.379195      0.406683      2.331486
  H      -1.911644      0.523065      4.011684
  H       0.712366      0.879492      3.493054
  H       0.292041     -0.229026      4.816876
  H       0.865768     -1.022188      1.908229
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  H      -0.147780     -2.902267      4.089486
  H      -0.357985     -3.079215      2.351496
  H      -1.412326     -2.425420      0.634945
  H      -1.874843     -0.735246      0.822803
  H      -9.484414      1.186744      4.158871
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  H     -11.209868      0.784791      4.054796
  H     -10.037754     -0.897571      5.481516
  H     -10.649610     -1.676027      4.017250
  H      -7.765137     -0.710067      4.445972
  H      -8.397323     -1.395984      2.932578
  H      -9.318667     -2.930859      6.236491
  H      -7.788005     -2.066181      6.419114
  H      -6.529938     -4.071937      6.589663
  H      -8.055468     -4.606574      7.284991
  H      -7.274311     -6.258909      5.612670
  H      -8.724715     -5.467473      4.991320
  H      -7.357491     -6.614217      2.843247
  H      -9.623058     -6.039089      2.956679
  H      -9.277229     -4.302391      2.968604
  H      -9.191770     -6.178835      0.539312
  H     -10.094482     -4.657041      0.688512
  H      -7.986068     -3.368228      0.782732
  H      -7.695018     -4.511460     -0.538973
  H      -5.947965     -4.423168      1.574985
  H      -6.398444     -5.972936      0.870067
  H      -6.080179     -2.847224      4.255406
  H      -7.026116     -3.034586      2.796801
  H      -2.959250    -11.462135      8.134487
  H      -1.570207    -11.352747      9.235552
  H      -1.355814    -11.035747      7.501648
  H      -3.014415     -9.306240      9.447344
  H      -1.415270     -8.880508      8.831815
  H      -2.288630     -8.901892      6.486843
  H      -3.900028     -9.331361      7.074983
  H      -4.489116     -7.731049      9.198707
  H      -5.408483     -7.329642      7.731329
  H      -3.851532     -5.481637      9.600374
  H      -5.507720     -5.332086      9.019472
  H      -4.682786     -4.879345      6.717617
  H      -4.068089     -3.681433      7.887341
  H      -1.931242     -3.016205      7.168256
  H      -1.587527     -4.660759      9.726570
  H      -2.548829     -3.194223      9.524806
  H      -0.603695     -1.827264      9.739315
  H       0.167674     -3.277457     10.375990
  H       1.582583     -3.122370      8.450675
  H       0.453992     -2.017601      7.656069
  H       0.266610     -5.069050      7.755686
  H       0.164584     -4.011046      6.329478
  H      -1.933402     -6.374702      8.715902
  H      -1.338551     -6.883881      7.151178
  N      -3.966796     -2.556752      5.331759
  N      -4.889810     -1.830256      6.155243
  H      -5.842177     -1.741517      5.736120
  H      -4.539928     -0.874774      6.326554
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142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.069170896018
  N      -3.131272     -3.437586      2.584814
  C      -3.036550     -4.421853      1.495621
  C      -2.356045     -5.679422      1.987995
  N      -3.000069     -6.138090      3.231102
  C      -4.214611     -6.948734      3.025170
  C      -5.165538     -6.629251      4.169877
  N      -5.444904     -5.177798      4.160759
  Mo     -3.770699     -4.108431      4.350164
  N      -2.493274     -4.991134      5.619548
  C      -1.398617     -5.689805      4.948824
  C      -2.026748     -6.797603      4.124592
  H      -0.658298     -6.092372      5.650073
  H      -0.841540     -5.002980      4.289623
  H      -2.569477     -7.470820      4.799996
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  H      -3.966466     -8.023348      2.974081
  H      -2.472878     -4.032836      0.643499
  H      -4.035826     -4.662763      1.095367
  H      -1.307538     -5.449467      2.223412
  H      -2.367878     -6.471545      1.217879
  C      -1.568661     -0.939577     -3.496759
  C      -2.084124     -0.740729     -2.072673
  C      -2.734174     -2.021855     -1.527686
  N      -3.283225     -1.978336     -0.174448
  C      -4.432321     -1.096752     -0.019266
  C      -5.055748     -1.314632      1.353510
  C      -4.021040     -1.078117      2.448295
  C      -2.786021     -1.991675      2.294865
  C      -1.675298     -1.575712      3.306279
  C      -1.272433     -0.079035      3.344324
  C       0.208203     -0.088650      3.745637
  C       0.761197     -1.295202      2.979845
  C      -0.334068     -2.358767      3.157889
  C      -2.272313     -1.770685      0.852652
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  C      -7.029318     -3.311769      3.851038
  C      -2.065535    -10.878409      8.391900
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  N      -3.337058     -7.344153      7.430583
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  C      -4.470024     -5.590968      8.724958
  C      -3.982031     -4.702866      7.583946
  C      -2.533813     -5.025208      7.105308
  C      -1.569052     -3.938892      7.656008
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  C      -2.210657     -6.445481      7.645904
  H      -1.101596     -0.025282     -3.888490
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  H      -0.816789     -1.742817     -3.537838
  H      -2.816290      0.082454     -2.054979
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  H      -3.552420     -2.322098     -2.205086
  H      -1.988324     -2.837316     -1.556417
  H      -4.158651     -0.021321     -0.124026
  H      -5.151496     -1.328166     -0.820503
  H      -5.915401     -0.639663      1.487594
  H      -5.432374     -2.347468      1.411683
  H      -3.680000     -0.031068      2.393677
  H      -4.448583     -1.225796      3.449086
  H      -2.097309     -1.809784      4.291399
  H      -1.370878      0.397312      2.355888
  H      -1.900185      0.497791      4.038530
  H       0.724150      0.854069      3.515037
  H       0.304767     -0.263640      4.831025
  H       0.871356     -1.033142      1.914374
  H       1.745320     -1.628044      3.338678
  H      -0.144365     -2.932628      4.077756
  H      -0.357036     -3.089923      2.338181
  H      -1.415895     -2.425823      0.632640
  H      -1.874268     -0.736221      0.832071
  H      -9.512809      1.164806      4.173326
  H     -10.167195      0.404204      2.706435
  H     -11.239946      0.767007      4.074757
  H     -10.059105     -0.919933      5.489535
  H     -10.682353     -1.695118      4.028014
  H      -7.794340     -0.728214      4.436341
  H      -8.439019     -1.410033      2.925601
  H      -9.331259     -2.924863      6.233425
  H      -7.781749     -2.091470      6.402153
  H      -6.569504     -4.117255      6.588983
  H      -8.110566     -4.647067      7.251753
  H      -7.310772     -6.278742      5.572388
  H      -8.749241     -5.473520      4.940069
  H      -7.319540     -6.608761      2.798148
  H      -9.598414     -6.083790      2.889949
  H      -9.288121     -4.340675      2.941653
  H      -9.146840     -6.163496      0.474848
  H     -10.075236     -4.659301      0.647247
  H      -7.987063     -3.340569      0.786261
  H      -7.668371     -4.452478     -0.556100
  H      -5.935743     -4.388002      1.568767
  H      -6.370337     -5.928951      0.835946
  H      -6.106566     -2.841290      4.263772
  H      -7.032911     -3.025647      2.792651
  H      -2.987974    -11.438352      8.174369
  H      -1.602172    -11.330269      9.279772
  H      -1.379087    -11.028362      7.544200
  H      -3.029331     -9.271336      9.472209
  H      -1.427161     -8.861694      8.852768
  H      -2.300275     -8.899335      6.508444
  H      -3.915021     -9.310524      7.100245
  H      -4.503214     -7.699301      9.199992
  H      -5.409001     -7.279063      7.729749
  H      -3.822814     -5.459993      9.604474
  H      -5.481328     -5.289114      9.035658
  H      -4.671340     -4.824387      6.733833
  H      -4.016477     -3.652614      7.915806
  H      -1.893237     -3.006116      7.154579
  H      -1.527785     -4.647910      9.713916
  H      -2.504361     -3.189641      9.521865
  H      -0.568628     -1.798422      9.667883
  H       0.202619     -3.223087     10.360361
  H       1.623886     -3.163123      8.434773
  H       0.531407     -2.037980      7.619830
  H       0.283647     -5.082795      7.736652
  H       0.187646     -4.027227      6.308407
  H      -1.918352     -6.360791      8.711293
  H      -1.337830     -6.879212      7.144544
  N      -3.992119     -2.546889      5.318162
  N      -4.907256     -1.882255      6.202879
  H      -5.863096     -1.768287      5.797553
  H      -4.556411     -0.942213      6.439844
  H      -5.017827     -2.413430      7.087118
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.069218583893
  N      -3.131233     -3.433551      2.583940
  C      -3.035171     -4.419279      1.495894
  C      -2.351895     -5.675022      1.989940
  N      -2.995394     -6.134445      3.232997
  C      -4.209392     -6.946593      3.025590
  C      -5.161747     -6.628917      4.169694
  N      -5.442239     -5.178087      4.161929
  Mo     -3.769202     -4.105982      4.350069
  N      -2.497505     -4.992408      5.622382
  C      -1.398145     -5.687838      4.955929
  C      -2.021541     -6.794036      4.126021
  H      -0.662073     -6.093132      5.660087
  H      -0.837048     -4.999002      4.302109
  H      -2.562827     -7.471955      4.798061
  H      -1.286605     -7.376999      3.543241
  H      -6.077777     -7.226681      4.070755
  H      -4.692453     -6.917334      5.127578
  H      -4.669110     -6.651337      2.073883
  H      -3.959884     -8.020904      2.974405
  H      -2.471318     -4.031385      0.643278
  H      -4.034218     -4.661604      1.096127
  H      -1.304402     -5.440981      2.226156
  H      -2.360251     -6.467842      1.220465
  C      -1.565058     -0.953565     -3.503213
  C      -2.081302     -0.749678     -2.080111
  C      -2.733154     -2.028368     -1.531793
  N      -3.282896     -1.980405     -0.178961
  C      -4.432163     -1.098652     -0.026884
  C      -5.056672     -1.314181      1.345715
  C      -4.023033     -1.074960      2.440749
  C      -2.786988     -1.987712      2.290892
  C      -1.677317     -1.567050      3.301157
  C      -1.274417     -0.069944      3.331297
  C       0.206246     -0.077134      3.732860
  C       0.759344     -1.287991      2.974222
  C      -0.336021     -2.350639      3.157119
  C      -2.272551     -1.770177      0.848346
  C     -10.217568      0.431930      3.819108
  C      -9.931553     -0.948650      4.406700
  C      -8.535840     -1.436982      4.029400
  N      -8.241658     -2.796746      4.456346
  C      -8.272766     -2.954655      5.905792
  C      -7.614938     -4.270808      6.340918
  C      -7.694218     -5.308147      5.227935
  C      -6.890652     -4.843435      3.983293
  C      -7.466366     -5.525556      2.698886
  C      -8.985389     -5.276125      2.469714
  C      -9.148319     -5.168298      0.949004
  C      -7.882486     -4.420800      0.521505
  C      -6.784787     -5.072485      1.376848
  C      -7.024184     -3.310538      3.851898
  C      -2.050389    -10.885649      8.377276
  C      -2.348754     -9.403407      8.594442
  C      -2.984533     -8.767866      7.348764
  N      -3.335992     -7.353777      7.425965
  C      -4.487044     -7.076713      8.291014
  C      -4.482689     -5.608713      8.718921
  C      -3.996403     -4.718866      7.578458
  C      -2.543594     -5.030439      7.108351
  C      -1.586271     -3.940546      7.664942
  C      -1.610218     -3.692957      9.189184
  C      -0.340405     -2.857106      9.486082
  C       0.545345     -2.968596      8.217928
  C      -0.082991     -4.095138      7.385770
  C      -2.214899     -6.450183      7.646436
  H      -1.096631     -0.041152     -3.897712
  H      -2.383097     -1.231485     -4.185446
  H      -0.814357     -1.758072     -3.541315
  H      -2.812456      0.074485     -2.065334
  H      -1.249057     -0.443067     -1.425589
  H      -3.551554     -2.329801     -2.208506
  H      -1.988216     -2.844790     -1.557805
  H      -4.158566     -0.023405     -0.133934
  H      -5.150777     -1.331922     -0.828108
  H      -5.916785     -0.639372      1.477820
  H      -5.432295     -2.347068      1.406066
  H      -3.683112     -0.027532      2.384506
  H      -4.452894     -1.220583      3.440565
  H      -2.099448     -1.796434      4.287443
  H      -1.372899      0.401292      2.340401
  H      -1.901974      0.510696      4.022544
  H       0.722002      0.864170      3.495867
  H       0.303340     -0.244466      4.819392
  H       0.869931     -1.032273      1.907254
  H       1.743419     -1.618772      3.335142
  H      -0.147165     -2.921400      4.078993
  H      -0.357999     -3.084934      2.340147
  H      -1.416352     -2.426417      0.630660
  H      -1.873511     -0.736109      0.824672
  H      -9.493177      1.175637      4.185341
  H     -10.156194      0.418136      2.720447
  H     -11.221685      0.782190      4.094037
  H     -10.040035     -0.908475      5.501908
  H     -10.669352     -1.681619      4.042086
  H      -7.778028     -0.721163      4.442475
  H      -8.428210     -1.400742      2.932913
  H      -9.320075     -2.921150      6.240379
  H      -7.772451     -2.085212      6.409434
  H      -6.554790     -4.110724      6.586339
  H      -8.091818     -4.637328      7.260626
  H      -7.307689     -6.275350      5.579006
  H      -8.745709     -5.466140      4.951465
  H      -7.328705     -6.610302      2.811221
  H      -9.604133     -6.071969      2.906561
  H      -9.284488     -4.330200      2.945365
  H      -9.158113     -6.171590      0.491362
  H     -10.078440     -4.661660      0.654704
  H      -7.983686     -3.351913      0.777161
  H      -7.674974     -4.478783     -0.556201
  H      -5.937277     -4.400348      1.566702
  H      -6.377238     -5.945548      0.845436
  H      -6.097334     -2.841800      4.256981
  H      -7.032960     -3.026476      2.792767
  H      -2.971407    -11.447786      8.159174
  H      -1.585200    -11.338224      9.263862
  H      -1.364197    -11.032189      7.528739
  H      -3.017943     -9.283372      9.461421
  H      -1.417273     -8.868195      8.841773
  H      -2.291538     -8.900947      6.498213
  H      -3.904012     -9.321768      7.088968
  H      -4.500450     -7.717571      9.195172
  H      -5.408724     -7.305666      7.724731
  H      -3.839850     -5.473058      9.600848
  H      -5.496992     -5.312783      9.025642
  H      -4.679176     -4.850604      6.725091
  H      -4.043767     -3.667027      7.903080
  H      -1.913429     -3.008268      7.164913
  H      -1.556392     -4.653785      9.722679
  H      -2.529047     -3.193403      9.527418
  H      -0.591922     -1.808606      9.698586
  H       0.178674     -3.241354     10.374806
  H       1.602215     -3.153380      8.452978
  H       0.503774     -2.029563      7.644072
  H       0.272124     -5.076397      7.745139
  H       0.173252     -4.015650      6.321166
  H      -1.925943     -6.365935      8.712841
  H      -1.338262     -6.878839      7.147213
  N      -3.990488     -2.545291      5.318996
  N      -4.906179     -1.860222      6.187890
  H      -5.874776     -1.789984      5.803244
  H      -4.571379     -0.903508      6.377976
  H      -4.982534     -2.351322      7.098360
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.069237830508
  N      -3.128254     -3.428375      2.583897
  C      -3.034480     -4.413955      1.495497
  C      -2.350117     -5.669873      1.988167
  N      -2.992484     -6.129022      3.232205
  C      -4.206856     -6.941205      3.025830
  C      -5.158208     -6.624651      4.170750
  N      -5.439473     -5.173883      4.163782
  Mo     -3.765120     -4.101484      4.349720
  N      -2.494716     -4.991176      5.622060
  C      -1.394767     -5.685952      4.955142
  C      -2.018190     -6.790480      4.123602
  H      -0.659577     -6.092953      5.659158
  H      -0.832149     -4.996858      4.302746
  H      -2.559027     -7.469936      4.794611
  H      -1.283685     -7.372059      3.539008
  H      -6.074207     -7.222179      4.070864
  H      -4.688987     -6.913778      5.128634
  H      -4.667142     -6.645956      2.074478
  H      -3.957169     -8.015512      2.974248
  H      -2.472830     -4.026024      0.641292
  H      -4.034976     -4.655326      1.098792
  H      -1.302420     -5.435291      2.222972
  H      -2.359508     -6.462896      1.218935
  C      -1.557110     -0.964460     -3.504836
  C      -2.076316     -0.756548     -2.083402
  C      -2.724358     -2.035303     -1.530767
  N      -3.275523     -1.983782     -0.178697
  C      -4.427660     -1.104933     -0.031161
  C      -5.053060     -1.316432      1.341713
  C      -4.020744     -1.071429      2.436789
  C      -2.783337     -1.982474      2.290846
  C      -1.675941     -1.560505      3.303236
  C      -1.273036     -0.063094      3.331919
  C       0.207445     -0.069523      3.734501
  C       0.760813     -1.281229      2.977662
  C      -0.334172     -2.343696      3.162824
  C      -2.267055     -1.766775      0.848892
  C     -10.246804      0.416451      3.813652
  C      -9.948245     -0.960355      4.404616
  C      -8.546168     -1.438526      4.035815
  N      -8.246714     -2.797696      4.462708
  C      -8.280402     -2.959713      5.911976
  C      -7.614916     -4.272382      6.346848
  C      -7.690517     -5.309690      5.233224
  C      -6.889893     -4.841449      3.988528
  C      -7.467372     -5.522498      2.704589
  C      -8.985666     -5.268514      2.475983
  C      -9.149457     -5.165138      0.955144
  C      -7.882006     -4.422645      0.523450
  C      -6.785044     -5.071837      1.381789
  C      -7.027900     -3.308546      3.858905
  C      -2.069335    -10.888424      8.366893
  C      -2.358615     -9.404685      8.585533
  C      -2.994457     -8.764663      7.342180
  N      -3.340551     -7.349316      7.422651
  C      -4.490032     -7.069777      8.289468
  C      -4.480323     -5.602560      8.719188
  C      -3.990735     -4.713891      7.579260
  C      -2.539038     -5.029426      7.108444
  C      -1.577257     -3.943132      7.664832
  C      -1.600858     -3.693931      9.188903
  C      -0.326909     -2.864436      9.486004
  C       0.557766     -2.978541      8.217468
  C      -0.074585     -4.103157      7.385891
  C      -2.215628     -6.450733      7.644588
  H      -1.090899     -0.052248     -3.902386
  H      -2.373169     -1.247687     -4.187270
  H      -0.803931     -1.766855     -3.538441
  H      -2.810530      0.064978     -2.073123
  H      -1.246251     -0.444110     -1.428871
  H      -3.541126     -2.342242     -2.206983
  H      -1.976470     -2.849123     -1.552869
  H      -4.157199     -0.029349     -0.142567
  H      -5.144827     -1.343815     -0.832039
  H      -5.914329     -0.642441      1.470595
  H      -5.427395     -2.349594      1.405840
  H      -3.682436     -0.023660      2.376920
  H      -4.451449     -1.213946      3.436480
  H      -2.100628     -1.788571      4.288783
  H      -1.371580      0.407147      2.340613
  H      -1.900887      0.518241      4.022380
  H       0.722920      0.871616      3.496113
  H       0.304320     -0.235317      4.821320
  H       0.870759     -1.027508      1.910175
  H       1.745206     -1.611089      3.338595
  H      -0.145973     -2.911299      4.086766
  H      -0.354643     -3.080589      2.348145
  H      -1.408371     -2.420997      0.634913
  H      -1.871337     -0.731530      0.822307
  H      -9.532635      1.169921      4.179771
  H     -10.182367      0.400889      2.715172
  H     -11.255673      0.755903      4.084737
  H     -10.062613     -0.919733      5.499076
  H     -10.677149     -1.701048      4.037738
  H      -7.796054     -0.717657      4.453799
  H      -8.431869     -1.400899      2.940060
  H      -9.328745     -2.935306      6.243865
  H      -7.788166     -2.087862      6.419378
  H      -6.555132     -4.108508      6.592410
  H      -8.089903     -4.641129      7.266752
  H      -7.300866     -6.276269      5.582368
  H      -8.741469     -5.471310      4.956844
  H      -7.332814     -6.607590      2.817438
  H      -9.606547     -6.060826      2.916119
  H      -9.281115     -4.320191      2.949301
  H      -9.163092     -6.169775      0.500622
  H     -10.078354     -4.656662      0.659984
  H      -7.980457     -3.352219      0.773148
  H      -7.675501     -4.487432     -0.554030
  H      -5.938520     -4.398260      1.571268
  H      -6.376366     -5.945884      0.852953
  H      -6.101712     -2.839351      4.265143
  H      -7.037359     -3.022752      2.800137
  H      -2.994334    -11.445334      8.152206
  H      -1.603229    -11.343931      9.251496
  H      -1.387409    -11.038726      7.515556
  H      -3.024761     -9.281209      9.454423
  H      -1.423512     -8.874833      8.830699
  H      -2.303876     -8.899038      6.489820
  H      -3.916611     -9.314553      7.083364
  H      -4.504085     -7.711613      9.192933
  H      -5.413307     -7.295599      7.724436
  H      -3.836902     -5.470522      9.601233
  H      -5.493460     -5.303033      9.026361
  H      -4.673267     -4.843861      6.725689
  H      -4.036049     -3.661810      7.902814
  H      -1.900927     -3.010157      7.164059
  H      -1.552853     -4.654333      9.723819
  H      -2.517248     -3.188778      9.525393
  H      -0.573127     -1.815117      9.700657
  H       0.190941     -3.252776     10.373696
  H       1.614091     -3.167062      8.452056
  H       0.519334     -2.039232      7.643658
  H       0.277214     -5.085438      7.745720
  H       0.181780     -4.025484      6.321223
  H      -1.926069     -6.368652      8.711080
  H      -1.341012     -6.882350      7.144536
  N      -3.984557     -2.543497      5.320532
  N      -4.902597     -1.856274      6.185730
  H      -5.866555     -1.776022      5.792623
  H      -4.562555     -0.901969      6.379869
  H      -4.989127     -2.349301      7.094460
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.069252004429
  N      -3.128087     -3.431019      2.582952
  C      -3.031839     -4.416384      1.494568
  C      -2.349301     -5.672847      1.988422
  N      -2.993698     -6.131437      3.231501
  C      -4.209450     -6.941501      3.023903
  C      -5.160785     -6.624833      4.168790
  N      -5.440984     -5.173724      4.163577
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  C       0.761869     -1.284946      2.973748
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  H     -10.059054     -0.916021      5.502089
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  H      -1.337815     -6.882279      7.148867
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142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.069256988993
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  H     -10.061784     -4.647482      0.640487
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  H      -3.028559     -9.277117      9.463049
  H      -1.425495     -8.872910      8.842760
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  H      -3.914276     -9.314483      7.089646
  H      -4.508939     -7.710776      9.193429
  H      -5.411750     -7.290482      7.722331
  H      -3.834953     -5.470891      9.604851
  H      -5.491002     -5.300203      9.029643
  H      -4.671197     -4.836916      6.730479
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  H      -1.543950     -4.655121      9.725538
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  H      -0.577975     -1.809013      9.689391
  H       0.188092     -3.237644     10.378882
  H       1.616650     -3.176832      8.461472
  H       0.534615     -2.042931      7.645753
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142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.069259896564
  N      -3.126872     -3.429334      2.582716
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  H      -0.663603     -6.103563      5.665350
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  H      -5.156697     -1.338726     -0.822507
  H      -5.914018     -0.632997      1.483542
  H      -5.434454     -2.341892      1.415659
  H      -3.678013     -0.022900      2.382207
  H      -4.446009     -1.212453      3.443078
  H      -2.093960     -1.791362      4.286008
  H      -1.366369      0.404347      2.336699
  H      -1.894724      0.516202      4.018759
  H       0.728820      0.866877      3.492038
  H       0.309940     -0.240624      4.816472
  H       0.874458     -1.030073      1.904154
  H       1.748680     -1.617070      3.331199
  H      -0.143316     -2.919783      4.074906
  H      -0.353713     -3.080181      2.335644
  H      -1.414123     -2.417831      0.627722
  H      -1.877656     -0.729330      0.818794
  H      -9.539874      1.166970      4.166788
  H     -10.203311      0.387481      2.713973
  H     -11.263208      0.750145      4.091986
  H     -10.059732     -0.915903      5.504716
  H     -10.680831     -1.706533      4.050855
  H      -7.798469     -0.719605      4.449706
  H      -8.441198     -1.403140      2.939092
  H      -9.322020     -2.921772      6.248262
  H      -7.769518     -2.093859      6.412809
  H      -6.566246     -4.128186      6.600472
  H      -8.112070     -4.652924      7.253693
  H      -7.310862     -6.280740      5.567023
  H      -8.745838     -5.469302      4.937964
  H      -7.318975     -6.600711      2.800627
  H      -9.595970     -6.062504      2.889567
  H      -9.276117     -4.321286      2.937316
  H      -9.141291     -6.152532      0.475524
  H     -10.061320     -4.643164      0.641294
  H      -7.966436     -3.333941      0.773427
  H      -7.653386     -4.459689     -0.560082
  H      -5.925712     -4.382229      1.572561
  H      -6.359228     -5.925977      0.842485
  H      -6.105691     -2.834123      4.267400
  H      -7.037215     -3.016870      2.799098
  H      -2.994356    -11.445858      8.170019
  H      -1.604791    -11.341737      9.271005
  H      -1.386679    -11.040790      7.534626
  H      -3.027699     -9.278413      9.466203
  H      -1.425069     -8.873544      8.845337
  H      -2.300328     -8.902729      6.502436
  H      -3.914235     -9.317173      7.093265
  H      -4.508752     -7.711949      9.196491
  H      -5.412058     -7.293612      7.725106
  H      -3.836150     -5.471191      9.605590
  H      -5.492127     -5.301781      9.029932
  H      -4.671903     -4.841751      6.729937
  H      -4.030442     -3.662396      7.908908
  H      -1.898144     -3.012299      7.165082
  H      -1.548443     -4.654311      9.726502
  H      -2.519240     -3.193277      9.525759
  H      -0.581275     -1.808851      9.688805
  H       0.183702     -3.237229     10.379887
  H       1.614233     -3.178489      8.464442
  H       0.534085     -2.044654      7.646431
  H       0.278060     -5.089075      7.749233
  H       0.185080     -4.028483      6.325308
  H      -1.925247     -6.366596      8.717025
  H      -1.339484     -6.885350      7.152721
  N      -3.985556     -2.543097      5.316473
  N      -4.897938     -1.864886      6.195503
  H      -5.865801     -1.782825      5.812258
  H      -4.556850     -0.912368      6.395486
  H      -4.975689     -2.366628      7.100308
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.069260865248
  N      -3.126680     -3.428674      2.582476
  C      -3.026387     -4.414758      1.494885
  C      -2.343094     -5.669855      1.991103
  N      -2.988704     -6.128586      3.233300
  C      -4.205452     -6.937237      3.024841
  C      -5.156321     -6.621305      4.170398
  N      -5.437431     -5.170398      4.166217
  Mo     -3.760822     -4.100857      4.348904
  N      -2.495788     -4.997433      5.625864
  C      -1.394355     -5.692452      4.961615
  C      -2.017505     -6.793670      4.125160
  H      -0.663639     -6.103383      5.667959
  H      -0.826401     -5.003998      4.313078
  H      -2.560337     -7.474696      4.792874
  H      -1.282664     -7.374832      3.540548
  H      -6.072796     -7.218110      4.069555
  H      -4.687461     -6.911780      5.127881
  H      -4.664416     -6.638286      2.074105
  H      -3.958075     -8.011962      2.970588
  H      -2.460139     -4.027070      0.643662
  H      -4.024876     -4.656452      1.093696
  H      -1.296517     -5.433921      2.229581
  H      -2.349144     -6.463286      1.222242
  C      -1.583520     -0.970053     -3.513086
  C      -2.096382     -0.759170     -2.089821
  C      -2.742768     -2.036445     -1.531834
  N      -3.286933     -1.982026     -0.177112
  C      -4.436946     -1.101316     -0.025212
  C      -5.056629     -1.310660      1.350505
  C      -4.018977     -1.069588      2.441338
  C      -2.783082     -1.981609      2.289405
  C      -1.671926     -1.561527      3.298032
  C      -1.267611     -0.064512      3.325846
  C       0.212957     -0.072545      3.727465
  C       0.764690     -1.284229      2.969388
  C      -0.331471     -2.346066      3.152678
  C      -2.273420     -1.764902      0.845317
  C     -10.256806      0.408988      3.808833
  C      -9.950432     -0.961740      4.409286
  C      -8.549477     -1.439210      4.035972
  N      -8.248375     -2.798420      4.461693
  C      -8.275774     -2.959301      5.910546
  C      -7.623743     -4.280082      6.343297
  C      -7.694180     -5.310473      5.222797
  C      -6.887248     -4.837686      3.984383
  C      -7.456653     -5.514856      2.694262
  C      -8.974637     -5.263602      2.459702
  C      -9.131605     -5.151117      0.938932
  C      -7.863787     -4.402993      0.517654
  C      -6.769531     -5.055592      1.376814
  C      -7.027049     -3.304634      3.858587
  C      -2.070525    -10.889564      8.380928
  C      -2.361344     -9.405801      8.596814
  C      -2.993264     -8.767257      7.350721
  N      -3.339592     -7.352014      7.428976
  C      -4.491991     -7.071085      8.291091
  C      -4.481277     -5.604298      8.722469
  C      -3.989373     -4.714638      7.584149
  C      -2.538513     -5.032109      7.112526
  C      -1.576215     -3.946171      7.668437
  C      -1.601528     -3.696675      9.192249
  C      -0.332560     -2.859801      9.488090
  C       0.560145     -2.983889      8.225811
  C      -0.073185     -4.106750      7.391989
  C      -2.215651     -6.452761      7.651280
  H      -1.118763     -0.058850     -3.914642
  H      -2.402666     -1.254414     -4.191353
  H      -0.830766     -1.772788     -3.548372
  H      -2.829924      0.062935     -2.077877
  H      -1.263328     -0.446157     -1.439349
  H      -3.563214     -2.344076     -2.203279
  H      -1.995540     -2.850819     -1.556278
  H      -4.165266     -0.026284     -0.138890
  H      -5.158207     -1.339770     -0.822572
  H      -5.914709     -0.633398      1.483479
  H      -5.434782     -2.342233      1.416229
  H      -3.678560     -0.022463      2.381195
  H      -4.446122     -1.211839      3.442601
  H      -2.093525     -1.789678      4.284959
  H      -1.366561      0.405015      2.334280
  H      -1.894450      0.517840      4.016388
  H       0.728932      0.868352      3.489144
  H       0.310174     -0.238633      4.814100
  H       0.874484     -1.029389      1.902138
  H       1.748880     -1.615737      3.329357
  H      -0.142843     -2.918217      4.073829
  H      -0.353825     -3.079289      2.334713
  H      -1.414960     -2.417918      0.626715
  H      -1.878545     -0.729317      0.817051
  H      -9.540034      1.167420      4.159283
  H     -10.204652      0.382971      2.709885
  H     -11.263233      0.749333      4.087896
  H     -10.058708     -0.912818      5.504089
  H     -10.679268     -1.707224      4.051994
  H      -7.797424     -0.718669      4.450461
  H      -8.439163     -1.402716      2.939724
  H      -9.321462     -2.920930      6.248874
  H      -7.769174     -2.092793      6.413992
  H      -6.565958     -4.126755      6.603727
  H      -8.112402     -4.652036      7.254736
  H      -7.308246     -6.279589      5.569097
  H      -8.743754     -5.469409      4.939711
  H      -7.318967     -6.599982      2.802329
  H      -9.595479     -6.060348      2.891909
  H      -9.274729     -4.319340      2.938163
  H      -9.140736     -6.152845      0.477990
  H     -10.060343     -4.643091      0.642369
  H      -7.965253     -3.334267      0.773195
  H      -7.652294     -4.461255     -0.559233
  H      -5.925010     -4.381668      1.573691
  H      -6.357830     -5.926084      0.844573
  H      -6.104152     -2.833544      4.269326
  H      -7.035166     -3.016188      2.800654
  H      -2.994578    -11.447365      8.164464
  H      -1.606409    -11.343762      9.267246
  H      -1.386329    -11.040655      7.531521
  H      -3.030692     -9.281474      9.463162
  H      -1.427535     -8.874976      8.844770
  H      -2.299976     -8.902099      6.500643
  H      -3.914457     -9.317564      7.089251
  H      -4.511302     -7.714187      9.193559
  H      -5.413292     -7.294261      7.721783
  H      -3.838955     -5.474080      9.605626
  H      -5.494404     -5.303905      9.028709
  H      -4.672192     -4.840733      6.729955
  H      -4.031488     -3.663307      7.911217
  H      -1.898708     -3.012608      7.167670
  H      -1.547870     -4.656516      9.727702
  H      -2.520725     -3.196564      9.528660
  H      -0.584451     -1.809214      9.689646
  H       0.181179     -3.235925     10.383376
  H       1.613068     -3.180673      8.468952
  H       0.535156     -2.045637      7.649891
  H       0.277179     -5.089821      7.750989
  H       0.184919     -4.028162      6.327835
  H      -1.927583     -6.368263      8.718035
  H      -1.340077     -6.885631      7.153905
  N      -3.984410     -2.542749      5.316888
  N      -4.895901     -1.863955      6.196027
  H      -5.864029     -1.782265      5.813214
  H      -4.555249     -0.910909      6.394531
  H      -4.973001     -2.365271      7.101074
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.069262068039
  N      -3.126404     -3.428199      2.581544
  C      -3.025691     -4.414368      1.494109
  C      -2.341887     -5.668935      1.990627
  N      -2.987635     -6.128044      3.232647
  C      -4.204417     -6.936480      3.023857
  C      -5.155317     -6.620805      4.169518
  N      -5.436011     -5.169866      4.165974
  Mo     -3.759328     -4.100676      4.348456
  N      -2.496181     -4.999013      5.626291
  C      -1.394114     -5.693105      4.962170
  C      -2.016510     -6.793635      4.124262
  H      -0.663843     -6.104547      5.668645
  H      -0.825750     -5.004035      4.314595
  H      -2.559354     -7.475611      4.790995
  H      -1.281245     -7.373957      3.539371
  H      -6.071772     -7.217567      4.068335
  H      -4.686363     -6.911626      5.126848
  H      -4.663444     -6.637125      2.073258
  H      -3.957125     -8.011195      2.969196
  H      -2.459756     -4.026468      0.642775
  H      -4.024005     -4.656778      1.092866
  H      -1.295537     -5.432538      2.229671
  H      -2.347277     -6.462415      1.221783
  C      -1.585006     -0.969754     -3.514363
  C      -2.096994     -0.759048     -2.090757
  C      -2.743296     -2.036343     -1.532660
  N      -3.287158     -1.981984     -0.177798
  C      -4.437295     -1.101446     -0.025701
  C      -5.056582     -1.310630      1.350205
  C      -4.018766     -1.069282      2.440864
  C      -2.782872     -1.981139      2.288565
  C      -1.671519     -1.561011      3.297024
  C      -1.266946     -0.064110      3.324778
  C       0.213388     -0.072439      3.727182
  C       0.765356     -1.284225      2.969428
  C      -0.331209     -2.345847      3.151749
  C      -2.273535     -1.764237      0.844385
  C     -10.257196      0.408221      3.807397
  C      -9.950308     -0.961864      4.409142
  C      -8.549346     -1.439247      4.035555
  N      -8.247725     -2.798241      4.461763
  C      -8.275446     -2.958420      5.910623
  C      -7.623039     -4.278891      6.344111
  C      -7.692130     -5.309651      5.223987
  C      -6.885865     -4.836976      3.985047
  C      -7.456300     -5.514361      2.695479
  C      -8.974397     -5.263010      2.461781
  C      -9.132269     -5.150352      0.941079
  C      -7.864423     -4.402782      0.519028
  C      -6.769859     -5.055807      1.377458
  C      -7.025845     -3.303965      3.859276
  C      -2.069605    -10.890305      8.380910
  C      -2.362062     -9.406918      8.597312
  C      -2.993742     -8.768456      7.351045
  N      -3.340455     -7.353309      7.429204
  C      -4.493080     -7.072529      8.290989
  C      -4.482858     -5.605644      8.721940
  C      -3.990737     -4.716019      7.583712
  C      -2.539527     -5.033238      7.112767
  C      -1.577671     -3.946990      7.668862
  C      -1.603392     -3.697190      9.192586
  C      -0.336363     -2.857393      9.487706
  C       0.558627     -2.984371      8.227208
  C      -0.074428     -4.107488      7.393347
  C      -2.216729     -6.453865      7.652002
  H      -1.120317     -0.058544     -3.915988
  H      -2.404603     -1.253844     -4.192197
  H      -0.832385     -1.772588     -3.550251
  H      -2.830363      0.063199     -2.078209
  H      -1.263504     -0.446390     -1.440672
  H      -3.563895     -2.343856     -2.203963
  H      -1.996114     -2.850750     -1.557354
  H      -4.165793     -0.026363     -0.139491
  H      -5.158723     -1.340028     -0.822864
  H      -5.914742     -0.633476      1.483262
  H      -5.434497     -2.342257      1.416226
  H      -3.678519     -0.022118      2.380725
  H      -4.445752     -1.211754      3.442183
  H      -2.093149     -1.789026      4.283992
  H      -1.365335      0.405248      2.333055
  H      -1.894017      0.518486      4.014896
  H       0.729740      0.868354      3.489322
  H       0.309743     -0.238694      4.813898
  H       0.876063     -1.029233      1.902305
  H       1.749152     -1.616050      3.330155
  H      -0.143038     -2.918601      4.072631
  H      -0.353642     -3.078601      2.333372
  H      -1.414668     -2.416668      0.625694
  H      -1.879420     -0.728345      0.816081
  H      -9.540280      1.167237      4.156284
  H     -10.205607      0.380776      2.708453
  H     -11.263525      0.748799      4.086526
  H     -10.058080     -0.912144      5.503949
  H     -10.679184     -1.707704      4.052660
  H      -7.797235     -0.718516      4.449678
  H      -8.439359     -1.403001      2.939260
  H      -9.321188     -2.919943      6.248757
  H      -7.768983     -2.091580      6.413699
  H      -6.565752     -4.124375      6.605785
  H      -8.112338     -4.651156      7.255084
  H      -7.305072     -6.278144      5.570804
  H      -8.741566     -5.469844      4.941047
  H      -7.318953     -6.599508      2.803794
  H      -9.595096     -6.059824      2.894096
  H      -9.274399     -4.318863      2.940519
  H      -9.142082     -6.152089      0.480142
  H     -10.060965     -4.641930      0.645103
  H      -7.965347     -3.334037      0.774757
  H      -7.653528     -4.460859     -0.558005
  H      -5.924864     -4.382273      1.573603
  H      -6.358935     -5.926635      0.845158
  H      -6.103426     -2.832719      4.270823
  H      -7.033180     -3.015526      2.801356
  H      -2.992881    -11.448907      8.163212
  H      -1.605967    -11.344496      9.267490
  H      -1.384315    -11.040242      7.532185
  H      -3.032050     -9.283710      9.463313
  H      -1.428915     -8.875283      8.846045
  H      -2.300035     -8.902947      6.501247
  H      -3.914651     -9.319037      7.089185
  H      -4.512420     -7.715303      9.193685
  H      -5.414233     -7.295958      7.721515
  H      -3.840862     -5.475070      9.605282
  H      -5.496197     -5.305520      9.027768
  H      -4.673078     -4.842108      6.729171
  H      -4.033255     -3.664835      7.911185
  H      -1.899978     -3.013549      7.167738
  H      -1.546991     -4.656997      9.727872
  H      -2.523661     -3.199403      9.529489
  H      -0.590491     -1.806476      9.684794
  H       0.176384     -3.229171     10.385360
  H       1.610803     -3.182340      8.472620
  H       0.536251     -2.046812      7.650049
  H       0.275605     -5.090504      7.752772
  H       0.184469     -4.029090      6.329361
  H      -1.929325     -6.369426      8.718929
  H      -1.340841     -6.886610      7.155128
  N      -3.981840     -2.542981      5.317184
  N      -4.891944     -1.863923      6.197135
  H      -5.860935     -1.784026      5.815852
  H      -4.552342     -0.910039      6.393610
  H      -4.966842     -2.364598      7.102711
142
Coordinates from ORCA-job /scratch/magstr/orcajob__5661809-hJkQ/orca E -6347.069262227084
  N      -3.126628     -3.428736      2.581290
  C      -3.025454     -4.414995      1.494026
  C      -2.341632     -5.669295      1.990986
  N      -2.987841     -6.128257      3.232894
  C      -4.204748     -6.936434      3.023732
  C      -5.155823     -6.620872      4.169298
  N      -5.435977     -5.169813      4.166211
  Mo     -3.759143     -4.101087      4.348409
  N      -2.496767     -4.999834      5.626942
  C      -1.394701     -5.694052      4.962939
  C      -2.016991     -6.794230      4.124583
  H      -0.664671     -6.105838      5.669471
  H      -0.825921     -5.004967      4.315716
  H      -2.560085     -7.476336      4.790989
  H      -1.281655     -7.374416      3.539671
  H      -6.072392     -7.217370      4.067625
  H      -4.687116     -6.912244      5.126591
  H      -4.663666     -6.636753      2.073168
  H      -3.957656     -8.011178      2.968827
  H      -2.459340     -4.027140      0.642786
  H      -4.023560     -4.657722      1.092437
  H      -1.295404     -5.432822      2.230481
  H      -2.346672     -6.462955      1.222314
  C      -1.586574     -0.969699     -3.514813
  C      -2.098203     -0.759308     -2.091029
  C      -2.743910     -2.036881     -1.532864
  N      -3.287732     -1.982739     -0.177977
  C      -4.438074     -1.102420     -0.025836
  C      -5.057220     -1.311668      1.350114
  C      -4.019441     -1.070039      2.440759
  C      -2.783353     -1.981667      2.288330
  C      -1.671987     -1.561312      3.296700
  C      -1.267725     -0.064367      3.324508
  C       0.212533     -0.072456      3.727222
  C       0.764916     -1.284055      2.969464
  C      -0.331513     -2.345893      3.151337
  C      -2.274154     -1.764460      0.844150
  C     -10.254461      0.409752      3.805244
  C      -9.948340     -0.959686      4.408975
  C      -8.547850     -1.438372      4.035276
  N      -8.246897     -2.797400      4.462026
  C      -8.274179     -2.956858      5.910912
  C      -7.623471     -4.278241      6.344620
  C      -7.692354     -5.308823      5.224275
  C      -6.885678     -4.836399      3.985422
  C      -7.456329     -5.513389      2.695793
  C      -8.974364     -5.261834      2.461967
  C      -9.132004     -5.148654      0.941218
  C      -7.863965     -4.401229      0.519625
  C      -6.769701     -5.054860      1.377913
  C      -7.024972     -3.303381      3.860000
  C      -2.065713    -10.890468      8.381432
  C      -2.360429     -9.407481      8.597631
  C      -2.990946     -8.769646      7.350436
  N      -3.339267     -7.354846      7.428092
  C      -4.493553     -7.075259      8.288056
  C      -4.484635     -5.608857      8.720583
  C      -3.991776     -4.717335      7.584149
  C      -2.540347     -5.033884      7.113266
  C      -1.579004     -3.947114      7.669285
  C      -1.604630     -3.696666      9.192797
  C      -0.340041     -2.852950      9.486197
  C       0.557541     -2.984064      8.227780
  C      -0.075644     -4.107505      7.394231
  C      -2.216762     -6.454292      7.652631
  H      -1.122215     -0.058307     -3.916415
  H      -2.406313     -1.253869     -4.192442
  H      -0.833763     -1.772340     -3.551060
  H      -2.831872      0.062668     -2.078197
  H      -1.264639     -0.446410     -1.441151
  H      -3.564430     -2.344715     -2.204117
  H      -1.996404     -2.850988     -1.557614
  H      -4.166742     -0.027291     -0.139630
  H      -5.159506     -1.341130     -0.822952
  H      -5.915605     -0.634785      1.483146
  H      -5.434800     -2.343413      1.416181
  H      -3.679431     -0.022800      2.380692
  H      -4.446228     -1.212747      3.442100
  H      -2.093506     -1.789395      4.283709
  H      -1.365956      0.404942      2.332733
  H      -1.895056      0.518116      4.014476
  H       0.728833      0.868437      3.489655
  H       0.308597     -0.238886      4.813959
  H       0.875968     -1.028865      1.902427
  H       1.748633     -1.615769      3.330508
  H      -0.143314     -2.918874      4.072074
  H      -0.353796     -3.078412      2.332741
  H      -1.414865     -2.416290      0.625342
  H      -1.880744     -0.728281      0.815963
  H      -9.536442      1.168619      4.152189
  H     -10.203708      0.380306      2.706307
  H     -11.260214      0.751871      4.084538
  H     -10.055518     -0.908347      5.503758
  H     -10.677958     -1.705463      4.053886
  H      -7.795084     -0.718071      4.448958
  H      -8.438193     -1.402653      2.938939
  H      -9.319698     -2.916402      6.249498
  H      -7.765933     -2.090596      6.413301
  H      -6.566473     -4.124316      6.607697
  H      -8.114040     -4.650492      7.254919
  H      -7.305644     -6.277429      5.571203
  H      -8.741755     -5.468614      4.941056
  H      -7.319213     -6.598586      2.804007
  H      -9.595191     -6.058788      2.893824
  H      -9.274468     -4.317828      2.940933
  H      -9.141925     -6.150265      0.479986
  H     -10.060552     -4.639945      0.645299
  H      -7.964733     -3.332577      0.775899
  H      -7.652796     -4.458649     -0.557392
  H      -5.924382     -4.381771      1.574183
  H      -6.359075     -5.925726      0.845413
  H      -6.102748     -2.832533      4.272371
  H      -7.031453     -3.014656      2.802140
  H      -2.987857    -11.450157      8.161734
  H      -1.603317    -11.344288      9.268854
  H      -1.378488    -11.039310      7.534084
  H      -3.031906     -9.285302      9.462617
  H      -1.428326     -8.874708      8.847852
  H      -2.295815     -8.903414      6.501680
  H      -3.910874     -9.321209      7.087236
  H      -4.514274     -7.718877      9.190112
  H      -5.413664     -7.298372      7.716780
  H      -3.843625     -5.478958      9.604741
  H      -5.498491     -5.309746      9.025721
  H      -4.673827     -4.841204      6.729080
  H      -4.033898     -3.667006      7.914457
  H      -1.901445     -3.013951      7.167685
  H      -1.544583     -4.656184      9.728306
  H      -2.526080     -3.201614      9.530504
  H      -0.597089     -1.801570      9.677084
  H       0.171656     -3.218665     10.386916
  H       1.608752     -3.183761      8.475873
  H       0.538513     -2.047449      7.648979
  H       0.274121     -5.090452      7.754063
  H       0.183630     -4.029488      6.330312
  H      -1.930834     -6.369943      8.719950
  H      -1.339785     -6.885875      7.156679
  N      -3.981791     -2.543333      5.316963
  N      -4.890327     -1.865793      6.199338
  H      -5.859793     -1.785436      5.819203
  H      -4.550858     -0.912080      6.396768
  H      -4.964154     -2.368151      7.104139
