109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.537022479757
  N      -3.691690     -3.278001      2.098330
  C      -3.755348     -4.170151      0.981116
  C      -2.981395     -5.465076      1.293388
  N      -3.546791     -6.045993      2.503025
  C      -4.779566     -6.760969      2.203473
  C      -5.643094     -6.768772      3.452688
  N      -5.756652     -5.422603      3.973503
  Mo     -4.032073     -4.379169      3.852652
  N      -2.711524     -5.394092      5.034852
  C      -1.801453     -6.132442      4.199451
  C      -2.597859     -6.931152      3.170054
  H      -1.177277     -6.840052      4.757870
  H      -1.102176     -5.459120      3.668166
  H      -3.156499     -7.696502      3.713365
  H      -1.938397     -7.430055      2.444144
  H      -6.611109     -7.211036      3.183288
  H      -5.189662     -7.439066      4.207664
  H      -5.319548     -6.220478      1.425566
  H      -4.573262     -7.780767      1.842424
  H      -3.383612     -3.753024      0.037280
  H      -4.807512     -4.422185      0.811668
  H      -1.937796     -5.206683      1.492246
  H      -3.013627     -6.177394      0.452906
  C       1.508646     -0.043018      1.689624
  C       0.315954     -0.975435      1.892568
  C      -0.627518     -1.120211      0.687147
  C      -1.226814      0.241112      0.312930
  C       0.166899     -1.623309     -0.531344
  C      -1.728603     -2.195381      0.914662
  C      -2.615105     -2.282403      2.187088
  C      -1.785215     -2.704920      3.421209
  C      -3.306661     -0.923378      2.422145
  C      -7.474521     -2.670239      0.859783
  C      -7.350718     -3.858497      1.808582
  C      -8.591722     -4.155456      2.664798
  C      -9.144207     -2.881886      3.316158
  C      -9.710911     -4.720236      1.770468
  C      -8.280764     -5.264476      3.699742
  C      -7.032671     -5.217584      4.645157
  C      -7.269966     -6.324958      5.708798
  C      -7.038952     -3.896560      5.410462
  C      -0.442901     -2.767588      9.992524
  C      -1.126527     -3.353070      8.757737
  C      -0.482649     -4.625685      8.171553
  C      -0.645603     -5.798385      9.139869
  C       1.022476     -4.386337      7.964214
  C      -1.046376     -4.939002      6.760186
  C      -2.469215     -5.507832      6.464582
  C      -3.572631     -4.717422      7.166352
  C      -2.618777     -6.987352      6.892878
  H       1.185447      0.963705      1.439197
  H       2.084549      0.008497      2.612339
  H       2.168513     -0.404126      0.905524
  H       0.700237     -1.963155      2.156727
  H      -0.258001     -0.602291      2.740310
  H      -2.033288      0.118809     -0.407051
  H      -1.614707      0.763535      1.180927
  H      -0.468445      0.870690     -0.147111
  H       0.712884     -2.534048     -0.290514
  H       0.879329     -0.876331     -0.870880
  H      -0.507799     -1.839511     -1.357786
  H      -2.407270     -2.079684      0.065246
  H      -1.237910     -3.167300      0.807485
  H      -1.481302     -1.865564      4.046528
  H      -0.889556     -3.246148      3.122610
  H      -2.427211     -3.387882      4.012156
  H      -4.173251     -1.071997      3.060427
  H      -2.640726     -0.196861      2.880949
  H      -3.667886     -0.527941      1.476615
  H      -6.556560     -2.572021      0.283457
  H      -8.298767     -2.798372      0.160907
  H      -7.624251     -1.743330      1.406349
  H      -6.487929     -3.697078      2.464569
  H      -7.143018     -4.753747      1.215565
  H      -9.666793     -2.282270      2.573831
  H      -9.857498     -3.134483      4.097908
  H      -8.358295     -2.272144      3.746384
  H     -10.582229     -4.976085      2.371033
  H      -9.381203     -5.618028      1.250005
  H     -10.019641     -3.991185      1.025212
  H      -8.229191     -6.200632      3.140060
  H      -9.154466     -5.347495      4.352073
  H      -6.363539     -6.461790      6.295692
  H      -7.533779     -7.277531      5.255962
  H      -8.076601     -6.036105      6.379094
  H      -8.041356     -3.684015      5.771060
  H      -6.377622     -3.968359      6.268970
  H      -6.712543     -3.101033      4.754247
  H      -0.349943     -3.509558     10.781301
  H       0.545117     -2.379684      9.759575
  H      -1.041752     -1.943554     10.377165
  H      -1.143290     -2.583564      7.981408
  H      -2.156672     -3.576813      9.029316
  H      -0.323344     -6.725674      8.672861
  H      -1.678808     -5.906269      9.456922
  H      -0.036139     -5.643006     10.027754
  H       1.486307     -5.258458      7.506601
  H       1.524280     -4.205021      8.910594
  H       1.189798     -3.531148      7.311942
  H      -0.343715     -5.640481      6.303954
  H      -0.978858     -4.012426      6.179085
  H      -3.679883     -5.019361      8.204741
  H      -3.355285     -3.655890      7.124629
  H      -4.499249     -4.925247      6.631994
  H      -3.497404     -7.397120      6.395494
  H      -1.755631     -7.587244      6.614367
  H      -2.760375     -7.081159      7.964312
  N      -5.164401     -2.682503      4.465886
  H      -5.706111     -1.870811      4.759260
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.577610008370
  N      -3.651981     -3.249472      2.114898
  C      -3.744751     -4.140684      0.985586
  C      -2.985797     -5.443695      1.282417
  N      -3.557155     -6.017643      2.507299
  C      -4.808422     -6.709116      2.209673
  C      -5.653138     -6.703691      3.459940
  N      -5.752589     -5.354551      3.998513
  Mo     -3.994243     -4.331294      3.874982
  N      -2.695516     -5.375033      5.035082
  C      -1.798270     -6.144231      4.194965
  C      -2.616791     -6.930327      3.176405
  H      -1.187092     -6.860892      4.757971
  H      -1.084951     -5.489535      3.658546
  H      -3.192431     -7.683126      3.724608
  H      -1.972911     -7.446719      2.447707
  H      -6.630942     -7.127141      3.193902
  H      -5.208105     -7.385751      4.210277
  H      -5.344361     -6.156447      1.433267
  H      -4.621782     -7.731576      1.844666
  H      -3.378018     -3.722655      0.039551
  H      -4.805307     -4.376743      0.824750
  H      -1.932944     -5.204238      1.471078
  H      -3.038292     -6.156380      0.441741
  C       1.599151     -0.092994      1.636122
  C       0.392185     -1.007722      1.855752
  C      -0.570342     -1.141720      0.659863
  C      -1.154417      0.230893      0.288718
  C       0.200266     -1.662964     -0.568679
  C      -1.685381     -2.201239      0.904940
  C      -2.552118     -2.263969      2.191423
  C      -1.708553     -2.688923      3.416145
  C      -3.225164     -0.897158      2.437766
  C      -7.623409     -2.510491      0.961471
  C      -7.418905     -3.735646      1.852177
  C      -8.654837     -4.197975      2.647257
  C      -9.345498     -3.015115      3.345553
  C      -9.685071     -4.814978      1.680818
  C      -8.281652     -5.335915      3.638142
  C      -7.082799     -5.251836      4.647685
  C      -7.255607     -6.436688      5.638805
  C      -7.264223     -4.002899      5.492650
  C      -0.402191     -2.729099      9.981460
  C      -1.090232     -3.316390      8.746511
  C      -0.468029     -4.612714      8.180650
  C      -0.664077     -5.771328      9.165803
  C       1.045098     -4.408354      7.979444
  C      -1.027816     -4.932420      6.767120
  C      -2.462999     -5.473720      6.476164
  C      -3.554847     -4.643192      7.161689
  C      -2.646847     -6.944731      6.923539
  H       1.289409      0.923771      1.385315
  H       2.190856     -0.046387      2.554663
  H       2.248216     -0.466544      0.841406
  H       0.764769     -2.005447      2.119948
  H      -0.168462     -0.622544      2.713600
  H      -1.975914      0.120025     -0.424444
  H      -1.525850      0.766255      1.163179
  H      -0.389119      0.850588     -0.184535
  H       0.737586     -2.586508     -0.331529
  H       0.923486     -0.925516     -0.922083
  H      -0.491485     -1.872104     -1.390117
  H      -2.376296     -2.080062      0.061312
  H      -1.208938     -3.184904      0.794095
  H      -1.384029     -1.852702      4.039750
  H      -0.823055     -3.248933      3.107192
  H      -2.349208     -3.360550      4.022868
  H      -4.086084     -1.037055      3.096645
  H      -2.541160     -0.174607      2.887229
  H      -3.600395     -0.495968      1.494134
  H      -6.696537     -2.290872      0.423464
  H      -8.411240     -2.673591      0.221186
  H      -7.880385     -1.628860      1.552225
  H      -6.597877     -3.529412      2.547034
  H      -7.104486     -4.577008      1.218980
  H      -9.898831     -2.420299      2.614646
  H     -10.061860     -3.376193      4.088511
  H      -8.632636     -2.356410      3.841596
  H     -10.553425     -5.185643      2.233955
  H      -9.251718     -5.652434      1.125430
  H     -10.037726     -4.074277      0.959251
  H      -8.127152     -6.234569      3.028565
  H      -9.172304     -5.530684      4.247936
  H      -6.358469     -6.530582      6.257414
  H      -7.419277     -7.384786      5.121392
  H      -8.111094     -6.255273      6.292375
  H      -8.306799     -3.920556      5.807615
  H      -6.641407     -4.056886      6.385931
  H      -6.998300     -3.133474      4.901282
  H      -0.330059     -3.464960     10.785908
  H       0.600960     -2.364020      9.752052
  H      -0.986736     -1.883337     10.354146
  H      -1.085605     -2.554591      7.955957
  H      -2.131965     -3.514710      9.012530
  H      -0.356898     -6.717717      8.713723
  H      -1.706800     -5.855182      9.479625
  H      -0.055694     -5.616562     10.060418
  H       1.495421     -5.300683      7.534585
  H       1.547023     -4.223850      8.931024
  H       1.237842     -3.561551      7.313641
  H      -0.334706     -5.657694      6.322882
  H      -0.935223     -4.012595      6.172020
  H      -3.673003     -4.925754      8.208506
  H      -3.317468     -3.580801      7.104489
  H      -4.492729     -4.835262      6.631848
  H      -3.536655     -7.347619      6.429283
  H      -1.792053     -7.570863      6.656647
  H      -2.793441     -7.017037      8.000383
  N      -4.974797     -2.650751      4.534580
  H      -5.456122     -1.805824      4.845748
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.614402979926
  N      -3.639645     -3.274277      2.122774
  C      -3.737732     -4.157222      0.972500
  C      -2.969220     -5.452160      1.247811
  N      -3.539679     -6.036466      2.483591
  C      -4.801750     -6.728691      2.183319
  C      -5.635693     -6.727712      3.435350
  N      -5.732962     -5.370664      3.990793
  Mo     -3.973979     -4.348425      3.879320
  N      -2.683372     -5.394908      5.014478
  C      -1.773815     -6.170659      4.171413
  C      -2.589833     -6.958518      3.155364
  H      -1.162956     -6.883672      4.741384
  H      -1.058441     -5.514869      3.639524
  H      -3.168593     -7.713349      3.702069
  H      -1.947409     -7.474673      2.424421
  H      -6.614710     -7.146119      3.172343
  H      -5.190245     -7.415102      4.180691
  H      -5.340426     -6.169937      1.409008
  H      -4.616090     -7.748912      1.810664
  H      -3.380696     -3.722790      0.029843
  H      -4.801099     -4.395924      0.814228
  H      -1.913237     -5.211545      1.432587
  H      -3.023301     -6.161884      0.403521
  C       1.597948     -0.080466      1.617087
  C       0.396334     -1.004611      1.843695
  C      -0.577200     -1.141680      0.652696
  C      -1.173894      0.231505      0.290277
  C       0.186022     -1.657260     -0.584980
  C      -1.684724     -2.210687      0.903544
  C      -2.535253     -2.273569      2.199257
  C      -1.675612     -2.690503      3.416558
  C      -3.217927     -0.914280      2.461494
  C      -7.637577     -2.485456      0.958661
  C      -7.426488     -3.713017      1.848858
  C      -8.655883     -4.175134      2.661758
  C      -9.333155     -2.986113      3.370942
  C      -9.699306     -4.790855      1.706788
  C      -8.278714     -5.320014      3.649967
  C      -7.073910     -5.256958      4.658519
  C      -7.246408     -6.447411      5.645672
  C      -7.237380     -4.009466      5.515051
  C      -0.456550     -2.702654      9.978884
  C      -1.129367     -3.300349      8.737450
  C      -0.495346     -4.601450      8.186971
  C      -0.700495     -5.755726      9.181158
  C       1.021081     -4.394215      8.000102
  C      -1.036756     -4.932749      6.766639
  C      -2.468890     -5.479391      6.469255
  C      -3.572604     -4.640719      7.137697
  C      -2.654375     -6.948379      6.922543
  H       1.281188      0.940751      1.370202
  H       2.201229     -0.030571      2.533275
  H       2.247224     -0.447359      0.812396
  H       0.777425     -2.005435      2.103985
  H      -0.162346     -0.624812      2.711324
  H      -2.004484      0.118982     -0.420166
  H      -1.544351      0.766729      1.172028
  H      -0.413400      0.860640     -0.188857
  H       0.733138     -2.583177     -0.354685
  H       0.905598     -0.912259     -0.944845
  H      -0.513991     -1.869284     -1.405712
  H      -2.385776     -2.093420      0.063181
  H      -1.201778     -3.195079      0.785337
  H      -1.350799     -1.854837      4.044743
  H      -0.788361     -3.250474      3.099056
  H      -2.301689     -3.366368      4.034984
  H      -4.071929     -1.066197      3.136394
  H      -2.532517     -0.185303      2.908876
  H      -3.610572     -0.508302      1.521514
  H      -6.713421     -2.264739      0.406297
  H      -8.437545     -2.643783      0.223165
  H      -7.886564     -1.598015      1.553878
  H      -6.595793     -3.508063      2.533448
  H      -7.119137     -4.558948      1.209912
  H      -9.894667     -2.383808      2.645365
  H     -10.046272     -3.344084      4.126208
  H      -8.609909     -2.326001      3.862985
  H     -10.567385     -5.161161      2.270817
  H      -9.272250     -5.633873      1.144605
  H     -10.060252     -4.046467      0.985477
  H      -8.139086     -6.219607      3.031891
  H      -9.167259     -5.511468      4.269731
  H      -6.342967     -6.552404      6.262096
  H      -7.424160     -7.398024      5.128380
  H      -8.099155     -6.256175      6.306401
  H      -8.281695     -3.922784      5.837186
  H      -6.606873     -4.068107      6.409625
  H      -6.970186     -3.126974      4.933074
  H      -0.390976     -3.434768     10.794709
  H       0.553559     -2.335055      9.760586
  H      -1.047811     -1.851858     10.342654
  H      -1.118497     -2.542073      7.937390
  H      -2.178459     -3.499712      8.991401
  H      -0.383767     -6.710901      8.740989
  H      -1.751264     -5.843185      9.486924
  H      -0.101166     -5.591620     10.085788
  H       1.481216     -5.292715      7.565114
  H       1.514470     -4.199776      8.959755
  H       1.222223     -3.547922      7.327030
  H      -0.333780     -5.661895      6.333618
  H      -0.937974     -4.014225      6.164103
  H      -3.698414     -4.914753      8.189970
  H      -3.342638     -3.571826      7.074234
  H      -4.516019     -4.833857      6.608984
  H      -3.542260     -7.362923      6.423753
  H      -1.791637     -7.577679      6.668201
  H      -2.810384     -7.009846      8.002847
  N      -4.844271     -2.768741      4.581741
  H      -5.300082     -1.916917      4.917328
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.642094691864
  N      -3.637773     -3.296783      2.137040
  C      -3.732162     -4.173534      0.972930
  C      -2.957171     -5.461773      1.234569
  N      -3.531103     -6.051592      2.472984
  C      -4.799083     -6.743592      2.166488
  C      -5.631592     -6.743248      3.418258
  N      -5.725550     -5.381293      3.980645
  Mo     -3.973380     -4.359463      3.890179
  N      -2.690829     -5.403131      5.008641
  C      -1.769928     -6.181876      4.167741
  C      -2.578004     -6.975461      3.151012
  H      -1.160674     -6.888331      4.748398
  H      -1.053070     -5.523597      3.642668
  H      -3.159996     -7.731474      3.693898
  H      -1.933410     -7.490566      2.421270
  H      -6.614057     -7.155348      3.157896
  H      -5.190675     -7.432613      4.163734
  H      -5.334094     -6.180829      1.391429
  H      -4.613299     -7.762450      1.790075
  H      -3.379858     -3.724458      0.035745
  H      -4.795338     -4.413808      0.812758
  H      -1.901094     -5.220736      1.421897
  H      -3.007958     -6.170584      0.389143
  C       1.580543     -0.057457      1.600358
  C       0.387802     -0.990492      1.838833
  C      -0.593355     -1.139622      0.653990
  C      -1.203377      0.228629      0.291308
  C       0.165812     -1.654597     -0.586782
  C      -1.692282     -2.217369      0.914066
  C      -2.532875     -2.279112      2.214380
  C      -1.663993     -2.682797      3.429480
  C      -3.226377     -0.926798      2.481303
  C      -7.627715     -2.492109      0.932330
  C      -7.417083     -3.712419      1.833210
  C      -8.644063     -4.158190      2.661246
  C      -9.304351     -2.955803      3.365989
  C      -9.699385     -4.774311      1.720022
  C      -8.271776     -5.299149      3.656436
  C      -7.065941     -5.244703      4.660690
  C      -7.244836     -6.431001      5.649332
  C      -7.206532     -3.989386      5.514731
  C      -0.473656     -2.701206      9.981035
  C      -1.147688     -3.299607      8.740251
  C      -0.509518     -4.599005      8.186865
  C      -0.707523     -5.754777      9.182431
  C       1.005842     -4.385627      7.995326
  C      -1.052332     -4.931709      6.765964
  C      -2.482463     -5.483545      6.472417
  C      -3.588491     -4.649429      7.143195
  C      -2.663241     -6.953300      6.919155
  H       1.255660      0.962471      1.351207
  H       2.192509      0.002670      2.511836
  H       2.229034     -0.420763      0.791157
  H       0.777930     -1.988806      2.101260
  H      -0.168565     -0.612649      2.710399
  H      -2.038583      0.108604     -0.415035
  H      -1.574221      0.766218      1.173507
  H      -0.450064      0.863695     -0.194551
  H       0.721955     -2.577271     -0.357215
  H       0.879091     -0.905302     -0.954885
  H      -0.537816     -1.874971     -1.404406
  H      -2.398157     -2.108182      0.075535
  H      -1.202315     -3.199414      0.795240
  H      -1.344042     -1.844647      4.058012
  H      -0.774112     -3.240318      3.110957
  H      -2.275310     -3.361151      4.058911
  H      -4.073708     -1.085217      3.164588
  H      -2.544046     -0.190841      2.925269
  H      -3.629875     -0.521244      1.544327
  H      -6.707342     -2.280762      0.367834
  H      -8.436004     -2.649868      0.203551
  H      -7.866255     -1.594986      1.520445
  H      -6.578059     -3.507018      2.508994
  H      -7.119520     -4.568026      1.199868
  H      -9.866303     -2.352010      2.639767
  H     -10.016535     -3.299299      4.131261
  H      -8.571592     -2.296184      3.848950
  H     -10.568426     -5.133155      2.293009
  H      -9.282687     -5.627297      1.162097
  H     -10.060606     -4.033041      0.993221
  H      -8.146982     -6.205235      3.042370
  H      -9.158443     -5.478652      4.284619
  H      -6.339360     -6.545755      6.263414
  H      -7.438019     -7.383534      5.138127
  H      -8.093291     -6.224734      6.313369
  H      -8.249128     -3.892002      5.842472
  H      -6.570311     -4.046197      6.407765
  H      -6.937905     -3.103300      4.935007
  H      -0.402747     -3.433552     10.798524
  H       0.536695     -2.329774      9.762531
  H      -1.065514     -1.851102     10.349738
  H      -1.142594     -2.540766      7.938659
  H      -2.197117     -3.502339      8.995116
  H      -0.387408     -6.711295      8.743462
  H      -1.758066     -5.848957      9.493179
  H      -0.106192     -5.587780     10.086947
  H       1.469401     -5.283355      7.558448
  H       1.502562     -4.188447      8.954453
  H       1.203871     -3.537364      7.320998
  H      -0.346209     -5.658485      6.330430
  H      -0.956655     -4.011394      6.163891
  H      -3.707242     -4.927040      8.196837
  H      -3.369241     -3.577036      7.082009
  H      -4.538932     -4.841223      6.625608
  H      -3.550793     -7.373850      6.421708
  H      -1.796855     -7.579495      6.662990
  H      -2.817629     -7.015973      8.000911
  N      -4.738515     -2.889972      4.613331
  H      -5.170468     -2.033785      4.965249
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.656202688476
  N      -3.637195     -3.325778      2.159248
  C      -3.723532     -4.196798      0.985053
  C      -2.947055     -5.481389      1.237386
  N      -3.528594     -6.072040      2.474282
  C      -4.800302     -6.762350      2.164482
  C      -5.636426     -6.753687      3.415466
  N      -5.727135     -5.385383      3.970687
  Mo     -3.984926     -4.366220      3.912672
  N      -2.709795     -5.410046      5.018938
  C      -1.779820     -6.190351      4.181320
  C      -2.577457     -6.992455      3.163367
  H      -1.174775     -6.888060      4.776514
  H      -1.060316     -5.530105      3.664126
  H      -3.163253     -7.748395      3.702554
  H      -1.929369     -7.507432      2.436591
  H      -6.623513     -7.157726      3.159291
  H      -5.205089     -7.440102      4.168268
  H      -5.328494     -6.200000      1.384557
  H      -4.614390     -7.782383      1.790972
  H      -3.372907     -3.731592      0.055751
  H      -4.785474     -4.436479      0.818838
  H      -1.891729     -5.241979      1.431178
  H      -2.993335     -6.192457      0.393480
  C       1.540475     -0.013944      1.583149
  C       0.362373     -0.960482      1.836756
  C      -0.626022     -1.130256      0.660276
  C      -1.257113      0.227292      0.293946
  C       0.130395     -1.644389     -0.582250
  C      -1.709953     -2.221317      0.933807
  C      -2.540915     -2.283130      2.237921
  C      -1.658993     -2.665154      3.452136
  C      -3.254408     -0.941611      2.502874
  C      -7.595784     -2.533878      0.858780
  C      -7.395270     -3.732368      1.789940
  C      -8.623399     -4.141297      2.635716
  C      -9.260257     -2.913377      3.317321
  C      -9.692748     -4.762366      1.714519
  C      -8.265537     -5.266107      3.653393
  C      -7.062020     -5.210352      4.655539
  C      -7.255045     -6.378318      5.659947
  C      -7.171299     -3.933538      5.485989
  C      -0.459423     -2.728155      9.994302
  C      -1.145064     -3.319617      8.757388
  C      -0.506753     -4.611203      8.184595
  C      -0.684047     -5.776037      9.173328
  C       1.004250     -4.386775      7.973506
  C      -1.066074     -4.935365      6.767515
  C      -2.496077     -5.492731      6.489435
  C      -3.596487     -4.671358      7.179158
  C      -2.664212     -6.966832      6.919963
  H       1.202565      1.001097      1.329499
  H       2.160719      0.061939      2.488241
  H       2.188435     -0.372054      0.770653
  H       0.765919     -1.952397      2.104014
  H      -0.192309     -0.586084      2.711097
  H      -2.095317      0.092822     -0.406809
  H      -1.630882      0.766651      1.174306
  H      -0.515911      0.870789     -0.200096
  H       0.699496     -2.559173     -0.351348
  H       0.832575     -0.889562     -0.961322
  H      -0.575531     -1.878699     -1.394482
  H      -2.419371     -2.126537      0.096735
  H      -1.207722     -3.197426      0.817858
  H      -1.348468     -1.819419      4.075884
  H      -0.764789     -3.217859      3.136217
  H      -2.250612     -3.343884      4.098620
  H      -4.091802     -1.106423      3.195607
  H      -2.580442     -0.192429      2.938515
  H      -3.672157     -0.543586      1.568818
  H      -6.677428     -2.347224      0.282168
  H      -8.410462     -2.698034      0.138093
  H      -7.820057     -1.617522      1.423187
  H      -6.548728     -3.521562      2.455591
  H      -7.110107     -4.608048      1.178309
  H      -9.815812     -2.314352      2.581805
  H      -9.974838     -3.227295      4.093558
  H      -8.515899     -2.254315      3.784262
  H     -10.565173     -5.095265      2.298522
  H      -9.291944     -5.634409      1.174185
  H     -10.047546     -4.032717      0.972399
  H      -8.160018     -6.187921      3.059150
  H      -9.152913     -5.419673      4.288414
  H      -6.351036     -6.498871      6.275419
  H      -7.467028     -7.336282      5.166176
  H      -8.098978     -6.146386      6.322306
  H      -8.210033     -3.815657      5.818850
  H      -6.528918     -3.978033      6.376126
  H      -6.901097     -3.054201      4.895270
  H      -0.373910     -3.465589     10.806308
  H       0.547241     -2.349944      9.768730
  H      -1.049227     -1.883453     10.379428
  H      -1.155863     -2.555234      7.960556
  H      -2.191172     -3.529209      9.021174
  H      -0.363002     -6.728259      8.724886
  H      -1.729442     -5.881916      9.498813
  H      -0.072328     -5.612100     10.071833
  H       1.467935     -5.278293      7.523504
  H       1.514134     -4.192698      8.926756
  H       1.189253     -3.532078      7.302993
  H      -0.361032     -5.654235      6.317047
  H      -0.981576     -4.009269      6.172603
  H      -3.691597     -4.957420      8.233454
  H      -3.393039     -3.595500      7.121973
  H      -4.558602     -4.865354      6.686004
  H      -3.555565     -7.390593      6.431803
  H      -1.796854     -7.585339      6.648025
  H      -2.803531     -7.040151      8.003578
  N      -4.651203     -2.980503      4.675793
  H      -5.052719     -2.119576      5.049199
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.665810248610
  N      -3.629563     -3.361151      2.188533
  C      -3.714170     -4.224517      1.007215
  C      -2.947244     -5.512921      1.253874
  N      -3.536665     -6.098363      2.489078
  C      -4.813202     -6.783971      2.186829
  C      -5.650507     -6.755215      3.439232
  N      -5.736058     -5.377300      3.969750
  Mo     -3.998418     -4.370152      3.944594
  N      -2.730296     -5.425922      5.038878
  C      -1.798025     -6.208604      4.203006
  C      -2.591728     -7.015884      3.187879
  H      -1.199251     -6.900355      4.810584
  H      -1.074457     -5.549760      3.690982
  H      -3.181724     -7.768803      3.726631
  H      -1.944010     -7.533931      2.462816
  H      -6.643197     -7.151028      3.191386
  H      -5.229630     -7.432222      4.205538
  H      -5.336258     -6.227905      1.399333
  H      -4.630948     -7.808927      1.824592
  H      -3.361498     -3.746008      0.086177
  H      -4.776236     -4.456219      0.834014
  H      -1.891097     -5.281740      1.452467
  H      -2.996055     -6.227797      0.413372
  C       1.487990      0.043878      1.567054
  C       0.329210     -0.920847      1.835619
  C      -0.671510     -1.107463      0.672427
  C      -1.330122      0.238490      0.313941
  C       0.076919     -1.610760     -0.578936
  C      -1.734687     -2.216768      0.958650
  C      -2.552414     -2.289166      2.269048
  C      -1.649546     -2.652604      3.476525
  C      -3.293431     -0.964476      2.537123
  C      -7.539086     -2.609873      0.748841
  C      -7.359380     -3.771174      1.728873
  C      -8.595184     -4.129789      2.585803
  C      -9.210530     -2.869432      3.225582
  C      -9.674193     -4.761631      1.683879
  C      -8.260853     -5.226865      3.639931
  C      -7.065908     -5.155746      4.647874
  C      -7.278259     -6.292165      5.681616
  C      -7.147096     -3.848208      5.434028
  C      -0.417420     -2.771804     10.007762
  C      -1.120996     -3.353161      8.777303
  C      -0.487964     -4.635875      8.179017
  C      -0.639000     -5.811370      9.158579
  C       1.016872     -4.400465      7.939790
  C      -1.072427     -4.948480      6.769223
  C      -2.504510     -5.509948      6.512821
  C      -3.596468     -4.700291      7.222746
  C      -2.658429     -6.988711      6.928465
  H       1.132276      1.053715      1.317444
  H       2.119903      0.131188      2.462839
  H       2.131366     -0.302105      0.745860
  H       0.750085     -1.906115      2.099698
  H      -0.219950     -0.557533      2.717749
  H      -2.172940      0.090461     -0.378223
  H      -1.704923      0.771523      1.197486
  H      -0.606139      0.896040     -0.186817
  H       0.662027     -2.516973     -0.355527
  H       0.763458     -0.846581     -0.967435
  H      -0.634653     -1.855393     -1.382919
  H      -2.450059     -2.134858      0.125965
  H      -1.216908     -3.183921      0.839322
  H      -1.345568     -1.798472      4.092322
  H      -0.753239     -3.200470      3.158501
  H      -2.219503     -3.329046      4.144171
  H      -4.114759     -1.140769      3.245129
  H      -2.630650     -0.198073      2.959772
  H      -3.734036     -0.577950      1.609024
  H      -6.616984     -2.459085      0.167924
  H      -8.353361     -2.790282      0.031913
  H      -7.752545     -1.667433      1.272808
  H      -6.511381     -3.546339      2.388717
  H      -7.081345     -4.674742      1.156253
  H      -9.751439     -2.281765      2.470472
  H      -9.933973     -3.144583      4.008012
  H      -8.456736     -2.209973      3.676182
  H     -10.553978     -5.059002      2.275598
  H      -9.288824     -5.658373      1.174138
  H     -10.015253     -4.051492      0.917060
  H      -8.171747     -6.171151      3.079887
  H      -9.154117     -5.345616      4.274544
  H      -6.380194     -6.408702      6.305962
  H      -7.504559     -7.260008      5.214732
  H      -8.121627     -6.029264      6.333397
  H      -8.181774     -3.706916      5.769700
  H      -6.498924     -3.868117      6.320942
  H      -6.877431     -2.986028      4.817509
  H      -0.315201     -3.515942     10.811445
  H       0.584560     -2.388426      9.770970
  H      -1.002000     -1.932913     10.412671
  H      -1.150800     -2.581783      7.987780
  H      -2.162429     -3.568380      9.053993
  H      -0.319211     -6.757330      8.696639
  H      -1.676716     -5.929361      9.503252
  H      -0.012573     -5.652093     10.047595
  H       1.477198     -5.284813      7.473016
  H       1.545254     -4.210636      8.883648
  H       1.184239     -3.538969      7.273676
  H      -0.371982     -5.658714      6.299514
  H      -1.001497     -4.016155      6.182886
  H      -3.659459     -4.986014      8.279547
  H      -3.411938     -3.621620      7.159820
  H      -4.571020     -4.906646      6.760921
  H      -3.557392     -7.413644      6.456334
  H      -1.793469     -7.600259      6.635656
  H      -2.774342     -7.072930      8.014108
  N      -4.593434     -2.996730      4.779364
  H      -4.958731     -2.131628      5.180935
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.673600702165
  N      -3.617683     -3.395586      2.223727
  C      -3.705212     -4.245757      1.033675
  C      -2.944890     -5.539517      1.270512
  N      -3.538245     -6.126368      2.499167
  C      -4.819033     -6.802591      2.201979
  C      -5.660330     -6.753685      3.452670
  N      -5.738796     -5.369730      3.964144
  Mo     -4.007970     -4.376218      3.972806
  N      -2.740483     -5.443769      5.050501
  C      -1.807701     -6.229149      4.215365
  C      -2.599001     -7.040300      3.204574
  H      -1.213007     -6.915693      4.831435
  H      -1.082540     -5.570763      3.706242
  H      -3.190610     -7.791762      3.743242
  H      -1.951008     -7.560091      2.480764
  H      -6.658678     -7.138831      3.210012
  H      -5.251323     -7.423669      4.230583
  H      -5.335333     -6.249836      1.407997
  H      -4.643611     -7.832187      1.848950
  H      -3.352171     -3.751078      0.122266
  H      -4.767718     -4.469581      0.854700
  H      -1.888229     -5.315132      1.473739
  H      -2.996431     -6.253055      0.429468
  C       1.443953      0.088310      1.535555
  C       0.303678     -0.890961      1.823586
  C      -0.711539     -1.094491      0.676732
  C      -1.395050      0.239924      0.325039
  C       0.024892     -1.590794     -0.584088
  C      -1.755830     -2.218413      0.980269
  C      -2.557411     -2.298473      2.299348
  C      -1.632101     -2.641097      3.494619
  C      -3.318629     -0.989011      2.569936
  C      -7.500554     -2.655060      0.669018
  C      -7.333340     -3.786452      1.683779
  C      -8.573289     -4.112211      2.545719
  C      -9.176756     -2.832129      3.155747
  C      -9.657632     -4.752316      1.656161
  C      -8.254340     -5.189674      3.623831
  C      -7.065192     -5.110444      4.636763
  C      -7.293994     -6.223616      5.689792
  C      -7.124980     -3.784878      5.389620
  C      -0.407356     -2.803337     10.022218
  C      -1.114309     -3.380550      8.793281
  C      -0.476371     -4.652978      8.178922
  C      -0.607067     -5.837397      9.149076
  C       1.023313     -4.401657      7.925956
  C      -1.072683     -4.958690      6.772784
  C      -2.503350     -5.529184      6.529459
  C      -3.589354     -4.734572      7.256429
  C      -2.645294     -7.011292      6.935701
  H       1.071716      1.092610      1.288945
  H       2.088893      0.187428      2.420353
  H       2.079688     -0.248883      0.705179
  H       0.739649     -1.869795      2.085376
  H      -0.236811     -0.535250      2.713647
  H      -2.244242      0.078292     -0.355602
  H      -1.766931      0.769075      1.211674
  H      -0.688689      0.908447     -0.185765
  H       0.624233     -2.488738     -0.367589
  H       0.696017     -0.819607     -0.984562
  H      -0.694339     -1.845878     -1.377441
  H      -2.478229     -2.147437      0.153350
  H      -1.225885     -3.178416      0.858063
  H      -1.333360     -1.774257      4.095326
  H      -0.733632     -3.181276      3.170637
  H      -2.174408     -3.312692      4.186509
  H      -4.123287     -1.170764      3.294914
  H      -2.662741     -0.208375      2.976515
  H      -3.781144     -0.614738      1.647786
  H      -6.576010     -2.528280      0.086572
  H      -8.313270     -2.850249     -0.045069
  H      -7.709321     -1.695330      1.161928
  H      -6.485443     -3.548428      2.340163
  H      -7.057052     -4.708739      1.142050
  H      -9.708142     -2.253426      2.387518
  H      -9.905781     -3.083351      3.940300
  H      -8.418933     -2.171469      3.596343
  H     -10.541840     -5.026767      2.251593
  H      -9.281550     -5.664317      1.167840
  H      -9.990413     -4.056895      0.872985
  H      -8.177681     -6.148837      3.089285
  H      -9.153025     -5.284205      4.255136
  H      -6.401246     -6.338974      6.321003
  H      -7.531030     -7.195995      5.238957
  H      -8.136810     -5.940721      6.334116
  H      -8.157930     -3.626377      5.724425
  H      -6.476347     -3.790885      6.275441
  H      -6.852501     -2.934649      4.756984
  H      -0.293605     -3.551761     10.819861
  H       0.590414     -2.411457      9.782896
  H      -0.994002     -1.971922     10.438469
  H      -1.158038     -2.604289      8.009462
  H      -2.152837     -3.604744      9.073262
  H      -0.281683     -6.776468      8.677920
  H      -1.639721     -5.969475      9.502379
  H       0.024853     -5.679529     10.034115
  H       1.487534     -5.277641      7.448327
  H       1.560276     -4.212655      8.864826
  H       1.175807     -3.534093      7.264815
  H      -0.370947     -5.658149      6.291220
  H      -1.014423     -4.021052      6.194514
  H      -3.622742     -5.022938      8.313845
  H      -3.423457     -3.653611      7.192199
  H      -4.573238     -4.954136      6.820741
  H      -3.549280     -7.438496      6.476770
  H      -1.782321     -7.618054      6.630801
  H      -2.743901     -7.101431      8.022593
  N      -4.532235     -3.009313      4.897468
  H      -4.858046     -2.147434      5.339092
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.682548878559
  N      -3.603011     -3.432980      2.262992
  C      -3.701429     -4.271049      1.064948
  C      -2.954258     -5.574981      1.294696
  N      -3.549878     -6.162025      2.518744
  C      -4.836677     -6.826813      2.229903
  C      -5.682634     -6.750258      3.476608
  N      -5.750686     -5.357894      3.963509
  Mo     -4.021506     -4.384118      4.000580
  N      -2.753526     -5.463077      5.063348
  C      -1.823268     -6.257120      4.232136
  C      -2.616993     -7.072935      3.230578
  H      -1.231133     -6.938782      4.855446
  H      -1.097548     -5.602295      3.719867
  H      -3.210391     -7.820230      3.773159
  H      -1.969966     -7.598786      2.509837
  H      -6.686113     -7.124961      3.238049
  H      -5.285697     -7.410405      4.268684
  H      -5.345329     -6.280034      1.426860
  H      -4.672846     -7.863339      1.891350
  H      -3.344951     -3.767332      0.160975
  H      -4.765887     -4.481852      0.882111
  H      -1.895741     -5.360712      1.498983
  H      -3.013378     -6.285108      0.451421
  C       1.405926      0.131678      1.520229
  C       0.284064     -0.863519      1.821711
  C      -0.747260     -1.074682      0.691176
  C      -1.454887      0.251389      0.357794
  C      -0.025083     -1.554645     -0.583961
  C      -1.773165     -2.214586      1.003599
  C      -2.558914     -2.311710      2.331686
  C      -1.610463     -2.639043      3.510615
  C      -3.338864     -1.018004      2.612402
  C      -7.456236     -2.699464      0.591276
  C      -7.304654     -3.799779      1.640876
  C      -8.555686     -4.098558      2.494788
  C      -9.155994     -2.802485      3.072763
  C      -9.635562     -4.748371      1.606469
  C      -8.257012     -5.157010      3.596211
  C      -7.080769     -5.067512      4.622695
  C      -7.330402     -6.159104      5.692384
  C      -7.132867     -3.727869      5.345776
  C      -0.364700     -2.822909     10.021493
  C      -1.086143     -3.396556      8.800333
  C      -0.453319     -4.664007      8.170422
  C      -0.562038     -5.852760      9.136972
  C       1.040359     -4.403274      7.894186
  C      -1.070266     -4.966924      6.771769
  C      -2.501281     -5.544165      6.546642
  C      -3.579273     -4.761001      7.292832
  C      -2.633389     -7.027970      6.949911
  H       1.016724      1.132272      1.285286
  H       2.064633      0.235125      2.394183
  H       2.032221     -0.191316      0.677190
  H       0.734972     -1.838200      2.072670
  H      -0.245802     -0.520943      2.723045
  H      -2.310980      0.081771     -0.312026
  H      -1.822547      0.769484      1.252580
  H      -0.766246      0.934325     -0.158098
  H       0.587568     -2.446799     -0.382251
  H       0.630812     -0.773635     -0.990259
  H      -0.753292     -1.813052     -1.367861
  H      -2.502419     -2.146643      0.183006
  H      -1.232067     -3.167024      0.871432
  H      -1.311596     -1.759110      4.092214
  H      -0.711531     -3.171494      3.175472
  H      -2.125290     -3.303645      4.226252
  H      -4.124125     -1.208055      3.356767
  H      -2.687996     -0.225008      3.002633
  H      -3.826107     -0.653317      1.699212
  H      -6.525091     -2.591923      0.015765
  H      -8.260657     -2.914152     -0.126309
  H      -7.669209     -1.724888      1.052008
  H      -6.464504     -3.544042      2.301820
  H      -7.021095     -4.738780      1.132963
  H      -9.672085     -2.232952      2.287621
  H      -9.897311     -3.033855      3.851670
  H      -8.399035     -2.140074      3.511956
  H     -10.528160     -5.004124      2.197390
  H      -9.261562     -5.672945      1.140859
  H      -9.955442     -4.067193      0.805832
  H      -8.184391     -6.128722      3.084650
  H      -9.165533     -5.232258      4.216224
  H      -6.447054     -6.270116      6.337085
  H      -7.569258     -7.136350      5.253566
  H      -8.178912     -5.861992      6.322873
  H      -8.167804     -3.557554      5.670290
  H      -6.493400     -3.723040      6.237552
  H      -6.851099     -2.888363      4.702014
  H      -0.238573     -3.574010     10.814668
  H       0.629406     -2.428523      9.771496
  H      -0.946730     -1.994381     10.449551
  H      -1.144235     -2.617320      8.020368
  H      -2.120663     -3.623550      9.091735
  H      -0.237196     -6.787974      8.658069
  H      -1.588116     -5.993473      9.505169
  H       0.081235     -5.694490     10.013683
  H       1.502368     -5.274822      7.406711
  H       1.591617     -4.213070      8.824418
  H       1.176862     -3.532945      7.233376
  H      -0.371074     -5.659566      6.277438
  H      -1.025001     -4.026209      6.197900
  H      -3.578709     -5.047190      8.351468
  H      -3.431134     -3.678460      7.222910
  H      -4.572413     -4.995711      6.886770
  H      -3.545188     -7.455809      6.507968
  H      -1.775095     -7.634277      6.632562
  H      -2.712163     -7.119498      8.038248
  N      -4.472052     -3.034311      4.992257
  H      -4.757761     -2.178486      5.472352
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.686362213496
  N      -3.569993     -3.471429      2.300892
  C      -3.675061     -4.297037      1.094030
  C      -2.945830     -5.612023      1.321686
  N      -3.549202     -6.200715      2.538899
  C      -4.840800     -6.855234      2.252947
  C      -5.696166     -6.752596      3.492191
  N      -5.758576     -5.351276      3.955299
  Mo     -4.029636     -4.394519      4.022961
  N      -2.760561     -5.484758      5.076086
  C      -1.829294     -6.286302      4.252579
  C      -2.623491     -7.107977      3.258403
  H      -1.238625     -6.962989      4.881869
  H      -1.103877     -5.633977      3.736844
  H      -3.219000     -7.851545      3.804032
  H      -1.974491     -7.639781      2.543273
  H      -6.701329     -7.121915      3.253364
  H      -5.309497     -7.401686      4.298183
  H      -5.339181     -6.315890      1.438100
  H      -4.687520     -7.898768      1.930925
  H      -3.305723     -3.787890      0.198511
  H      -4.740525     -4.493550      0.901041
  H      -1.886075     -5.408572      1.530862
  H      -3.009941     -6.315596      0.473302
  C       1.376722      0.178679      1.472991
  C       0.276013     -0.831395      1.800448
  C      -0.776949     -1.058953      0.693416
  C      -1.511175      0.255969      0.373689
  C      -0.075311     -1.529978     -0.596478
  C      -1.781318     -2.214254      1.024864
  C      -2.547577     -2.325402      2.363961
  C      -1.577156     -2.637534      3.528050
  C      -3.348846     -1.048266      2.654060
  C      -7.439701     -2.709149      0.536012
  C      -7.292520     -3.787876      1.608004
  C      -8.549197     -4.075006      2.456129
  C      -9.146209     -2.771588      3.020656
  C      -9.627514     -4.726594      1.566953
  C      -8.262173     -5.126963      3.565994
  C      -7.093694     -5.037471      4.601247
  C      -7.361569     -6.114373      5.680380
  C      -7.133280     -3.690234      5.308267
  C      -0.352089     -2.841377     10.032719
  C      -1.076915     -3.412971      8.812906
  C      -0.440373     -4.672395      8.170520
  C      -0.530084     -5.867277      9.130910
  C       1.048008     -4.397439      7.880136
  C      -1.069070     -4.972850      6.776377
  C      -2.496833     -5.560535      6.563138
  C      -3.571670     -4.791635      7.326559
  C      -2.616523     -7.046067      6.965330
  H       0.967773      1.173164      1.245638
  H       2.053102      0.292718      2.331986
  H       1.988767     -0.135818      0.616313
  H       0.744243     -1.799673      2.044230
  H      -0.237916     -0.495219      2.713224
  H      -2.376337      0.073136     -0.280923
  H      -1.871108      0.767917      1.275158
  H      -0.843046      0.950374     -0.153898
  H       0.551798     -2.414711     -0.407172
  H       0.562663     -0.740887     -1.015404
  H      -0.815997     -1.796921     -1.365724
  H      -2.521396     -2.154953      0.212945
  H      -1.228813     -3.159195      0.885340
  H      -1.276514     -1.743144      4.086529
  H      -0.678089     -3.162496      3.181532
  H      -2.066825     -3.294769      4.265963
  H      -4.111937     -1.247538      3.419004
  H      -2.704304     -0.241004      3.024883
  H      -3.862723     -0.696930      1.750203
  H      -6.505496     -2.609293     -0.035745
  H      -8.238281     -2.941351     -0.182574
  H      -7.660104     -1.726764      0.976177
  H      -6.459616     -3.515418      2.272314
  H      -6.998891     -4.736257      1.123804
  H      -9.651005     -2.203481      2.227223
  H      -9.896282     -2.993721      3.793917
  H      -8.388923     -2.111593      3.463097
  H     -10.524094     -4.973408      2.155593
  H      -9.255664     -5.656723      1.110531
  H      -9.940752     -4.050699      0.759332
  H      -8.195490     -6.104310      3.064839
  H      -9.176453     -5.191486      4.179096
  H      -6.485178     -6.223910      6.334802
  H      -7.602248     -7.094094      5.248174
  H      -8.214051     -5.807623      6.300913
  H      -8.167842     -3.506667      5.627307
  H      -6.499767     -3.686279      6.204076
  H      -6.837803     -2.858800      4.659731
  H      -0.217176     -3.595853     10.821303
  H       0.638641     -2.440490      9.779569
  H      -0.936161     -2.018302     10.468456
  H      -1.145937     -2.629672      8.037762
  H      -2.108876     -3.647040      9.108342
  H      -0.199576     -6.796643      8.644461
  H      -1.551962     -6.020136      9.505951
  H       0.117828     -5.707835     10.004047
  H       1.513123     -5.262877      7.384763
  H       1.607083     -4.205351      8.805304
  H       1.169568     -3.523368      7.221255
  H      -0.368431     -5.656440      6.271811
  H      -1.037369     -4.028359      6.208113
  H      -3.537506     -5.072338      8.386233
  H      -3.444608     -3.707188      7.249392
  H      -4.570571     -5.047615      6.947978
  H      -3.534132     -7.476080      6.537962
  H      -1.761056     -7.650897      6.638452
  H      -2.678624     -7.137731      8.054807
  N      -4.426661     -3.058798      5.059209
  H      -4.681604     -2.212785      5.573108
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.689302595153
  N      -3.542950     -3.510961      2.337558
  C      -3.672746     -4.325856      1.125390
  C      -2.970114     -5.655606      1.346327
  N      -3.574385     -6.241409      2.562632
  C      -4.874880     -6.880495      2.288324
  C      -5.729269     -6.749977      3.525648
  N      -5.778577     -5.340377      3.962779
  Mo     -4.040739     -4.409083      4.044897
  N      -2.769971     -5.513999      5.083983
  C      -1.847378     -6.324602      4.262071
  C      -2.653676     -7.149310      3.281647
  H      -1.253649     -6.998719      4.890467
  H      -1.125489     -5.677345      3.735026
  H      -3.249877     -7.885874      3.836274
  H      -2.010896     -7.690677      2.567539
  H      -6.738177     -7.112522      3.291685
  H      -5.347811     -7.388659      4.342198
  H      -5.366160     -6.347094      1.464682
  H      -4.739187     -7.931517      1.982733
  H      -3.292665     -3.820549      0.233077
  H      -4.742627     -4.500400      0.932761
  H      -1.905666     -5.470919      1.549313
  H      -3.052568     -6.350840      0.492607
  C       1.340673      0.213745      1.479746
  C       0.256541     -0.814158      1.807711
  C      -0.816927     -1.029636      0.718080
  C      -1.573097      0.282893      0.441864
  C      -0.138275     -1.466252     -0.596409
  C      -1.801617     -2.202396      1.045959
  C      -2.542579     -2.344085      2.396312
  C      -1.544576     -2.655197      3.536332
  C      -3.358786     -1.083896      2.714446
  C      -7.363442     -2.769042      0.469258
  C      -7.247321     -3.811638      1.580551
  C      -8.525239     -4.066624      2.407561
  C      -9.115320     -2.745020      2.936196
  C      -9.595384     -4.721945      1.511043
  C      -8.269895     -5.100205      3.540951
  C      -7.117552     -4.999162      4.590577
  C      -7.408579     -6.048593      5.690181
  C      -7.146739     -3.636726      5.268819
  C      -0.306554     -2.838417     10.008409
  C      -1.045075     -3.414069      8.798529
  C      -0.416543     -4.676042      8.153196
  C      -0.488951     -5.866470      9.120564
  C       1.066730     -4.398681      7.839864
  C      -1.063647     -4.983949      6.768317
  C      -2.490938     -5.577978      6.571105
  C      -3.562960     -4.812117      7.341650
  C      -2.604946     -7.061864      6.984059
  H       0.916234      1.208206      1.282235
  H       2.032928      0.316188      2.327539
  H       1.938193     -0.075836      0.604110
  H       0.737835     -1.783060      2.022631
  H      -0.241531     -0.502423      2.738194
  H      -2.447102      0.104161     -0.202379
  H      -1.923972      0.768779      1.361446
  H      -0.922873      0.998225     -0.080370
  H       0.499311     -2.349894     -0.439291
  H       0.484863     -0.662379     -1.009760
  H      -0.892434     -1.721999     -1.356497
  H      -2.555083     -2.135713      0.246976
  H      -1.241059     -3.138601      0.881991
  H      -1.229715     -1.752182      4.073312
  H      -0.652442     -3.177027      3.166898
  H      -2.010129     -3.306437      4.292985
  H      -4.092001     -1.297735      3.503994
  H      -2.715612     -0.267042      3.066512
  H      -3.905961     -0.738624      1.827726
  H      -6.415964     -2.692321     -0.084309
  H      -8.146397     -3.022907     -0.259188
  H      -7.589752     -1.771673      0.871297
  H      -6.430830     -3.518932      2.257360
  H      -6.943452     -4.777146      1.137877
  H      -9.592449     -2.183554      2.121120
  H      -9.886852     -2.942534      3.695154
  H      -8.358009     -2.089267      3.385205
  H     -10.504983     -4.946377      2.088771
  H      -9.227177     -5.665283      1.079069
  H      -9.886281     -4.058113      0.685247
  H      -8.205857     -6.088967      3.061219
  H      -9.195077     -5.144079      4.139769
  H      -6.541769     -6.147478      6.359220
  H      -7.648811     -7.036649      5.276918
  H      -8.267824     -5.723761      6.291998
  H      -8.181126     -3.434421      5.576958
  H      -6.521298     -3.625550      6.170392
  H      -6.832622     -2.822686      4.607147
  H      -0.165217     -3.589997     10.798811
  H       0.682594     -2.441087      9.743205
  H      -0.884588     -2.012063     10.446183
  H      -1.122294     -2.633220      8.021448
  H      -2.074324     -3.644907      9.105642
  H      -0.159864     -6.796670      8.634491
  H      -1.505545     -6.022033      9.508767
  H       0.168591     -5.699671      9.985249
  H       1.527637     -5.266124      7.343820
  H       1.638167     -4.198454      8.755860
  H       1.175745     -3.528601      7.173314
  H      -0.365883     -5.665678      6.257084
  H      -1.042494     -4.040602      6.197740
  H      -3.501339     -5.074478      8.404780
  H      -3.452805     -3.727404      7.245680
  H      -4.565569     -5.090614      6.988072
  H      -3.529964     -7.492475      6.573504
  H      -1.755173     -7.671646      6.651925
  H      -2.651780     -7.145459      8.074928
  N      -4.390783     -3.078996      5.103794
  H      -4.617582     -2.243005      5.645963
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.691776026011
  N      -3.482576     -3.566246      2.363890
  C      -3.620362     -4.372609      1.147310
  C      -2.946971     -5.715739      1.375148
  N      -3.567941     -6.293133      2.586370
  C      -4.873803     -6.919270      2.310294
  C      -5.739312     -6.760667      3.538731
  N      -5.784489     -5.341823      3.948777
  Mo     -4.037779     -4.433403      4.059276
  N      -2.774733     -5.545655      5.102668
  C      -1.852038     -6.365923      4.291701
  C      -2.659131     -7.198975      3.318980
  H      -1.259868     -7.034380      4.927981
  H      -1.129512     -5.724303      3.758323
  H      -3.261856     -7.926410      3.879512
  H      -2.015097     -7.752486      2.614381
  H      -6.748456     -7.121564      3.304238
  H      -5.366592     -7.386672      4.369920
  H      -5.350017     -6.393295      1.471911
  H      -4.749551     -7.978432      2.024145
  H      -3.218623     -3.871241      0.262399
  H      -4.691947     -4.526977      0.941576
  H      -1.879545     -5.550107      1.583833
  H      -3.037881     -6.407202      0.518890
  C       1.302835      0.294900      1.428601
  C       0.248597     -0.759144      1.783228
  C      -0.842466     -1.003854      0.715540
  C      -1.638720      0.290463      0.448895
  C      -0.176570     -1.424323     -0.611935
  C      -1.793541     -2.203598      1.062797
  C      -2.515503     -2.369172      2.423128
  C      -1.499060     -2.666866      3.551881
  C      -3.362905     -1.130280      2.752482
  C      -7.370217     -2.754241      0.422646
  C      -7.250118     -3.781412      1.549167
  C      -8.527279     -4.033368      2.377417
  C      -9.109276     -2.709680      2.907937
  C      -9.602142     -4.681992      1.482520
  C      -8.276062     -5.069679      3.509033
  C      -7.126872     -4.976584      4.562791
  C      -7.436877     -6.013610      5.669628
  C      -7.137802     -3.608577      5.231521
  C      -0.290209     -2.850782     10.014961
  C      -1.032129     -3.426067      8.806845
  C      -0.406767     -4.687985      8.159049
  C      -0.470047     -5.877498      9.127677
  C       1.073836     -4.408187      7.833930
  C      -1.063908     -4.997994      6.779253
  C      -2.489938     -5.596641      6.591837
  C      -3.559498     -4.834012      7.367740
  C      -2.598539     -7.078917      7.012765
  H       0.848912      1.279008      1.234971
  H       2.009994      0.416382      2.262882
  H       1.891404      0.017482      0.541814
  H       0.757297     -1.716686      1.994168
  H      -0.239222     -0.456089      2.722534
  H      -2.517002      0.089070     -0.183927
  H      -1.991190      0.767024      1.372812
  H      -1.013320      1.024320     -0.082602
  H       0.484343     -2.294668     -0.465385
  H       0.422031     -0.605488     -1.036631
  H      -0.939079     -1.696063     -1.358849
  H      -2.560110     -2.155060      0.273121
  H      -1.211082     -3.126789      0.892020
  H      -1.178876     -1.752691      4.067918
  H      -0.608685     -3.184892      3.171601
  H      -1.946132     -3.312087      4.326195
  H      -4.071620     -1.360607      3.563398
  H      -2.730578     -0.294481      3.084021
  H      -3.941126     -0.801985      1.874993
  H      -6.422609     -2.680029     -0.131321
  H      -8.151150     -3.022885     -0.303382
  H      -7.602565     -1.751924      0.810952
  H      -6.437672     -3.473476      2.225102
  H      -6.938014     -4.751898      1.121380
  H      -9.577573     -2.141974      2.092223
  H      -9.886757     -2.903454      3.662284
  H      -8.348731     -2.061766      3.362216
  H     -10.511034     -4.903700      2.062402
  H      -9.239582     -5.625804      1.048030
  H      -9.892252     -4.015707      0.659295
  H      -8.220261     -6.059331      3.030867
  H      -9.202685     -5.107884      4.106527
  H      -6.576668     -6.112604      6.347866
  H      -7.680149     -7.003942      5.262966
  H      -8.299787     -5.677383      6.261298
  H      -8.170039     -3.388004      5.535578
  H      -6.516873     -3.604760      6.135950
  H      -6.805421     -2.803520      4.567093
  H      -0.149371     -3.601881     10.805540
  H       0.699509     -2.456246      9.747838
  H      -0.865453     -2.022740     10.452821
  H      -1.110990     -2.645220      8.030199
  H      -2.061369     -3.655057      9.115809
  H      -0.139391     -6.806577      8.640651
  H      -1.484258     -6.037059      9.520267
  H       0.190546     -5.707496      9.989559
  H       1.533019     -5.276075      7.337474
  H       1.651604     -4.203281      8.745252
  H       1.175973     -3.540120      7.163703
  H      -0.367448     -5.676788      6.262497
  H      -1.050074     -4.054306      6.209387
  H      -3.474040     -5.079984      8.434610
  H      -3.463460     -3.749066      7.255383
  H      -4.565734     -5.133105      7.035777
  H      -3.529009     -7.511156      6.615325
  H      -1.752641     -7.691386      6.676046
  H      -2.633102     -7.156453      8.104966
  N      -4.365097     -3.098285      5.110847
  H      -4.576101     -2.270351      5.666310
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.694048854964
  N      -3.443243     -3.586528      2.427368
  C      -3.608225     -4.366956      1.194417
  C      -2.966538     -5.728516      1.400179
  N      -3.591762     -6.314392      2.603228
  C      -4.905222     -6.922391      2.325967
  C      -5.770176     -6.754195      3.551374
  N      -5.807512     -5.334208      3.954934
  Mo     -4.052915     -4.444675      4.094515
  N      -2.778097     -5.574732      5.111579
  C      -1.864157     -6.392953      4.292032
  C      -2.684596     -7.224671      3.327200
  H      -1.262969     -7.060134      4.918363
  H      -1.150880     -5.749201      3.749250
  H      -3.284856     -7.950381      3.891818
  H      -2.047078     -7.780388      2.618766
  H      -6.781206     -7.110376      3.315755
  H      -5.398849     -7.378683      4.381555
  H      -5.372038     -6.393484      1.485151
  H      -4.797446     -7.983580      2.043771
  H      -3.188882     -3.861173      0.318757
  H      -4.683379     -4.492124      0.983401
  H      -1.894559     -5.588213      1.604689
  H      -3.077513     -6.400041      0.529518
  C       1.272532      0.304739      1.418811
  C       0.223304     -0.741200      1.789532
  C      -0.875032     -0.998891      0.736806
  C      -1.674459      0.287629      0.470120
  C      -0.226518     -1.430208     -0.593859
  C      -1.811612     -2.199015      1.103703
  C      -2.506711     -2.366967      2.477302
  C      -1.463215     -2.647736      3.585802
  C      -3.362832     -1.139871      2.811662
  C      -7.317763     -2.781471      0.380389
  C      -7.221507     -3.786095      1.530945
  C      -8.517496     -4.024514      2.335034
  C      -9.102420     -2.691942      2.844323
  C      -9.579078     -4.674566      1.423977
  C      -8.288514     -5.053093      3.480155
  C      -7.154768     -4.956127      4.550570
  C      -7.483438     -5.979901      5.663376
  C      -7.159321     -3.582537      5.209010
  C      -0.267076     -2.839028      9.987536
  C      -1.011886     -3.427169      8.786994
  C      -0.381677     -4.687293      8.141096
  C      -0.421759     -5.872052      9.117223
  C       1.092877     -4.394091      7.796855
  C      -1.052339     -5.009100      6.770421
  C      -2.473858     -5.621144      6.598470
  C      -3.541339     -4.868585      7.387927
  C      -2.567801     -7.104236      7.022728
  H       0.819633      1.284059      1.219408
  H       1.982051      0.435437      2.245875
  H       1.851694      0.015814      0.532905
  H       0.730294     -1.694714      2.005296
  H      -0.253255     -0.426108      2.728459
  H      -2.552370      0.079653     -0.157793
  H      -2.022802      0.768396      1.392750
  H      -1.054954      1.016748     -0.065367
  H       0.432157     -2.298307     -0.449239
  H       0.367680     -0.617043     -1.026505
  H      -0.995079     -1.705980     -1.331316
  H      -2.590309     -2.162464      0.325539
  H      -1.225285     -3.117278      0.930714
  H      -1.130340     -1.720085      4.069545
  H      -0.579525     -3.163801      3.185105
  H      -1.880109     -3.285146      4.382508
  H      -4.045806     -1.364300      3.640598
  H      -2.731858     -0.294373      3.115731
  H      -3.961580     -0.833422      1.943251
  H      -6.356771     -2.716581     -0.152329
  H      -8.080561     -3.065621     -0.359827
  H      -7.563738     -1.772394      0.745116
  H      -6.428272     -3.461707      2.223054
  H      -6.892155     -4.763785      1.129388
  H      -9.545538     -2.125303      2.011299
  H      -9.901734     -2.872774      3.580730
  H      -8.347141     -2.048634      3.314221
  H     -10.498739     -4.887308      1.991098
  H      -9.211960     -5.624421      1.002422
  H      -9.853520     -4.013029      0.589535
  H      -8.229010     -6.047742      3.010804
  H      -9.225025     -5.082624      4.064220
  H      -6.633107     -6.071506      6.356162
  H      -7.720890     -6.974709      5.264370
  H      -8.355091     -5.636080      6.237697
  H      -8.191630     -3.347819      5.501540
  H      -6.547967     -3.583295      6.120931
  H      -6.806118     -2.787002      4.544244
  H      -0.117946     -3.584096     10.782664
  H       0.719084     -2.440439      9.712317
  H      -0.845320     -2.011648     10.422092
  H      -1.101287     -2.650642      8.006534
  H      -2.038298     -3.660885      9.103243
  H      -0.084081     -6.799492      8.631920
  H      -1.430991     -6.042268      9.519503
  H       0.244444     -5.689348      9.972585
  H       1.555581     -5.260965      7.302124
  H       1.678638     -4.176022      8.700338
  H       1.178449     -3.529846      7.118675
  H      -0.354720     -5.680440      6.245218
  H      -1.055283     -4.065504      6.200067
  H      -3.430937     -5.102168      8.454131
  H      -3.461934     -3.784193      7.266275
  H      -4.547780     -5.186079      7.077752
  H      -3.503433     -7.539263      6.641031
  H      -1.724949     -7.715026      6.675080
  H      -2.584972     -7.180380      8.115644
  N      -4.366225     -3.120051      5.170613
  H      -4.563511     -2.312123      5.763792
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.695796363929
  N      -3.373178     -3.633434      2.464312
  C      -3.567682     -4.401449      1.226082
  C      -2.963039     -5.778277      1.422582
  N      -3.596597     -6.356777      2.623886
  C      -4.917548     -6.947295      2.345496
  C      -5.786335     -6.760989      3.565872
  N      -5.813882     -5.336885      3.958084
  Mo     -4.043194     -4.472455      4.115474
  N      -2.767592     -5.608353      5.127131
  C      -1.863112     -6.435122      4.306969
  C      -2.695380     -7.270009      3.351587
  H      -1.258211     -7.101047      4.932337
  H      -1.152684     -5.798120      3.751883
  H      -3.299334     -7.985341      3.925799
  H      -2.064631     -7.838126      2.646697
  H      -6.798556     -7.113763      3.329211
  H      -5.419587     -7.382666      4.400100
  H      -5.370248     -6.417883      1.497528
  H      -4.825785     -8.012181      2.072828
  H      -3.131164     -3.909439      0.353823
  H      -4.645499     -4.495164      1.015287
  H      -1.887088     -5.666480      1.618397
  H      -3.096647     -6.437649      0.546528
  C       1.215037      0.401011      1.324801
  C       0.213339     -0.684282      1.734557
  C      -0.917780     -0.972727      0.719924
  C      -1.771266      0.290779      0.487141
  C      -0.301803     -1.373869     -0.639854
  C      -1.806137     -2.202315      1.113757
  C      -2.469319     -2.390607      2.501986
  C      -1.401055     -2.650617      3.591107
  C      -3.338985     -1.178679      2.847664
  C      -7.256415     -2.787032      0.358003
  C      -7.188505     -3.785886      1.511229
  C      -8.490601     -3.996903      2.313154
  C      -9.043270     -2.653798      2.824602
  C      -9.564388     -4.620702      1.401818
  C      -8.286007     -5.029430      3.458191
  C      -7.162081     -4.941636      4.537020
  C      -7.514817     -5.949869      5.655852
  C      -7.152306     -3.562664      5.185220
  C      -0.285463     -2.846308     10.000704
  C      -1.016461     -3.438968      8.794544
  C      -0.385976     -4.706741      8.164642
  C      -0.438449     -5.883528      9.146934
  C       1.090398     -4.421616      7.832243
  C      -1.046084     -5.035680      6.792371
  C      -2.463814     -5.648334      6.613243
  C      -3.535397     -4.894889      7.396124
  C      -2.558825     -7.129347      7.044148
  H       0.717635      1.367113      1.145682
  H       1.954326      0.550925      2.127264
  H       1.772968      0.136033      0.412559
  H       0.763835     -1.622588      1.928725
  H      -0.241594     -0.388220      2.694617
  H      -2.663769      0.059960     -0.116833
  H      -2.108489      0.751650      1.426119
  H      -1.189805      1.045878     -0.063680
  H       0.390949     -2.224674     -0.524692
  H       0.253876     -0.538043     -1.089090
  H      -1.089869     -1.666126     -1.352899
  H      -2.606266     -2.188346      0.356673
  H      -1.197353     -3.104270      0.927009
  H      -1.052901     -1.712887      4.041457
  H      -0.529410     -3.173372      3.173608
  H      -1.792801     -3.274481      4.410045
  H      -3.993080     -1.402192      3.696738
  H      -2.712750     -0.321342      3.122682
  H      -3.963203     -0.894765      1.991760
  H      -6.294630     -2.745557     -0.174085
  H      -8.021516     -3.056307     -0.378122
  H      -7.478682     -1.775834      0.716374
  H      -6.394895     -3.474860      2.201271
  H      -6.878571     -4.765090      1.115266
  H      -9.465626     -2.073379      1.992302
  H      -9.851430     -2.817310      3.553913
  H      -8.275418     -2.032643      3.300852
  H     -10.486938     -4.816867      1.969536
  H      -9.217981     -5.575207      0.976824
  H      -9.824673     -3.950817      0.570969
  H      -8.235207     -6.024288      2.989334
  H      -9.226242     -5.046380      4.035903
  H      -6.674536     -6.040897      6.359706
  H      -7.756166     -6.947121      5.266930
  H      -8.390028     -5.590291      6.213301
  H      -8.182366     -3.307500      5.465119
  H      -6.550725     -3.569868      6.103705
  H      -6.774887     -2.779912      4.519538
  H      -0.153576     -3.585836     10.802977
  H       0.706693     -2.456829      9.736546
  H      -0.863675     -2.011064     10.419353
  H      -1.090491     -2.667038      8.009219
  H      -2.047762     -3.664068      9.098591
  H      -0.097272     -6.814455      8.670819
  H      -1.450739     -6.049643      9.538451
  H       0.217740     -5.695948     10.007603
  H       1.554089     -5.294740      7.349831
  H       1.666665     -4.197213      8.738237
  H       1.185415     -3.564149      7.148747
  H      -0.346612     -5.708262      6.272245
  H      -1.045138     -4.094127      6.220413
  H      -3.426168     -5.116082      8.460412
  H      -3.459938     -3.812977      7.268857
  H      -4.534808     -5.219177      7.087709
  H      -3.493337     -7.563716      6.664113
  H      -1.717536     -7.742990      6.699487
  H      -2.576879     -7.200851      8.135849
  N      -4.353461     -3.134779      5.171731
  H      -4.541596     -2.335227      5.777637
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.695524572535
  N      -3.362767     -3.690396      2.534819
  C      -3.579241     -4.432482      1.281199
  C      -3.017440     -5.819264      1.457649
  N      -3.657634     -6.389906      2.653195
  C      -4.988827     -6.963700      2.372988
  C      -5.877067     -6.769879      3.581546
  N      -5.903638     -5.339496      3.974100
  Mo     -4.111404     -4.522558      4.167335
  N      -2.773540     -5.623090      5.131193
  C      -1.887946     -6.435977      4.290907
  C      -2.737880     -7.298824      3.366207
  H      -1.247180     -7.082279      4.903855
  H      -1.211076     -5.793911      3.700562
  H      -3.322529     -8.017909      3.956342
  H      -2.114239     -7.865075      2.653093
  H      -6.886111     -7.119820      3.329194
  H      -5.525656     -7.395306      4.421808
  H      -5.427148     -6.424226      1.523340
  H      -4.905882     -8.029363      2.098059
  H      -3.121042     -3.952715      0.416562
  H      -4.658115     -4.485223      1.067681
  H      -1.938684     -5.737881      1.647443
  H      -3.170060     -6.462726      0.574084
  C       1.172053      0.423022      1.475771
  C       0.171509     -0.668626      1.864865
  C      -0.940433     -0.962875      0.834877
  C      -1.797813      0.294551      0.600216
  C      -0.303186     -1.345961     -0.515646
  C      -1.815900     -2.206779      1.203766
  C      -2.482231     -2.431287      2.586283
  C      -1.408488     -2.691478      3.668526
  C      -3.370788     -1.236354      2.952311
  C      -7.204997     -2.813666      0.287589
  C      -7.175475     -3.779727      1.480498
  C      -8.509494     -3.976009      2.232970
  C      -9.078129     -2.621286      2.705998
  C      -9.549466     -4.607535      1.284070
  C      -8.352296     -5.000109      3.397119
  C      -7.260859     -4.919981      4.511142
  C      -7.665100     -5.911612      5.628672
  C      -7.247849     -3.534301      5.150739
  C      -0.128381     -2.842574      9.921241
  C      -0.903536     -3.431107      8.738939
  C      -0.285673     -4.688194      8.071837
  C      -0.279100     -5.871052      9.049256
  C       1.172573     -4.384607      7.675581
  C      -1.001542     -5.017602      6.725864
  C      -2.415106     -5.654246      6.602779
  C      -3.472789     -4.926255      7.431324
  C      -2.457983     -7.136577      7.037117
  H       0.675573      1.385990      1.289128
  H       1.894013      0.577867      2.289512
  H       1.745240      0.160119      0.577050
  H       0.723665     -1.603005      2.064578
  H      -0.298566     -0.375555      2.814601
  H      -2.673775      0.062619     -0.023997
  H      -2.156191      0.743410      1.534482
  H      -1.211529      1.059077      0.071624
  H       0.392055     -2.192379     -0.400071
  H       0.252658     -0.501465     -0.945262
  H      -1.076372     -1.636366     -1.242209
  H      -2.613685     -2.190688      0.447470
  H      -1.195284     -3.098327      1.003583
  H      -1.046974     -1.754987      4.107588
  H      -0.546926     -3.223042      3.242227
  H      -1.793365     -3.310603      4.492429
  H      -4.005197     -1.475557      3.816337
  H      -2.752750     -0.368798      3.216821
  H      -4.019273     -0.960677      2.107408
  H      -6.219713     -2.781822     -0.201062
  H      -7.936331     -3.116698     -0.480178
  H      -7.453984     -1.784681      0.603433
  H      -6.412741     -3.438525      2.201305
  H      -6.839643     -4.775396      1.124535
  H      -9.460574     -2.048179      1.847529
  H      -9.919056     -2.770438      3.400383
  H      -8.329071     -1.997696      3.210987
  H     -10.493313     -4.795785      1.818641
  H      -9.188374     -5.568723      0.880008
  H      -9.777576     -3.943404      0.436446
  H      -8.294262     -5.999205      2.934988
  H      -9.310891     -5.003397      3.944602
  H      -6.850986     -6.004716      6.363062
  H      -7.904564     -6.911681      5.244240
  H      -8.555550     -5.531868      6.149053
  H      -8.281228     -3.253630      5.391932
  H      -6.679324     -3.549132      6.091095
  H      -6.827328     -2.765737      4.495252
  H       0.040938     -3.586970     10.712637
  H       0.849836     -2.443819      9.620330
  H      -0.696794     -2.013588     10.369724
  H      -1.016149     -2.653312      7.963211
  H      -1.919495     -3.668200      9.083801
  H       0.054837     -6.793598      8.551612
  H      -1.272120     -6.053989      9.483555
  H       0.411010     -5.680042      9.883165
  H       1.626062     -5.250412      7.168556
  H       1.785385     -4.156958      8.557882
  H       1.227241     -3.523558      6.991984
  H      -0.314705     -5.675323      6.168047
  H      -1.040656     -4.072552      6.160606
  H      -3.307705     -5.135083      8.495230
  H      -3.432666     -3.843182      7.292943
  H      -4.480545     -5.282364      7.170935
  H      -3.399614     -7.591067      6.696994
  H      -1.618865     -7.730685      6.652370
  H      -2.426187     -7.209470      8.129811
  N      -4.388285     -3.147679      5.172658
  H      -4.574749     -2.323424      5.741755
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.697238645107
  N      -3.307780     -3.689138      2.525667
  C      -3.544501     -4.422057      1.270935
  C      -2.995223     -5.822859      1.437461
  N      -3.627857     -6.396962      2.639212
  C      -4.954956     -6.972143      2.362180
  C      -5.830924     -6.771633      3.576724
  N      -5.853346     -5.342267      3.959851
  Mo     -4.063418     -4.516876      4.149711
  N      -2.754821     -5.637138      5.129767
  C      -1.869751     -6.461866      4.292762
  C      -2.722140     -7.310140      3.362449
  H      -1.240697     -7.118791      4.905479
  H      -1.182060     -5.824692      3.709490
  H      -3.321222     -8.014212      3.956781
  H      -2.104466     -7.891627      2.656248
  H      -6.841517     -7.125850      3.337684
  H      -5.469679     -7.390012      4.417246
  H      -5.392980     -6.438101      1.508913
  H      -4.876813     -8.039718      2.094191
  H      -3.083229     -3.940606      0.406371
  H      -4.624968     -4.461989      1.062327
  H      -1.912325     -5.757295      1.609819
  H      -3.169717     -6.458394      0.551665
  C       1.148716      0.479537      1.349275
  C       0.160640     -0.609752      1.772431
  C      -0.959063     -0.939343      0.760787
  C      -1.834046      0.300974      0.512161
  C      -0.332797     -1.337955     -0.588911
  C      -1.812571     -2.189535      1.159183
  C      -2.452928     -2.411876      2.555421
  C      -1.357278     -2.650772      3.619685
  C      -3.351047     -1.225068      2.922107
  C      -7.226935     -2.773065      0.326381
  C      -7.171178     -3.748278      1.501344
  C      -8.487531     -3.959725      2.276085
  C      -9.043309     -2.617693      2.782084
  C      -9.547198     -4.575298      1.341887
  C      -8.308297     -4.998982      3.417112
  C      -7.201150     -4.927522      4.511894
  C      -7.589651     -5.926311      5.625323
  C      -7.171010     -3.548757      5.160831
  C      -0.226591     -2.873491      9.982766
  C      -0.966640     -3.460701      8.779430
  C      -0.340358     -4.726266      8.139400
  C      -0.371274     -5.902826      9.122682
  C       1.129385     -4.434381      7.786125
  C      -1.018021     -5.055085      6.775386
  C      -2.430880     -5.679554      6.609171
  C      -3.504039     -4.943246      7.407259
  C      -2.503182     -7.161964      7.040129
  H       0.645152      1.432390      1.143189
  H       1.875491      0.661888      2.152786
  H       1.715019      0.198687      0.454300
  H       0.720857     -1.533312      1.988637
  H      -0.300659     -0.297341      2.718352
  H      -2.709607      0.046876     -0.103637
  H      -2.192219      0.759527      1.440517
  H      -1.261482      1.064858     -0.030047
  H       0.371110     -2.174062     -0.467122
  H       0.209955     -0.495246     -1.036772
  H      -1.110141     -1.648638     -1.302810
  H      -2.624138     -2.192850      0.416391
  H      -1.184403     -3.074617      0.957667
  H      -0.990261     -1.704288      4.032671
  H      -0.502025     -3.184226      3.181916
  H      -1.717996     -3.262500      4.460343
  H      -3.958011     -1.454934      3.807947
  H      -2.737971     -0.342597      3.151508
  H      -4.027360     -0.976367      2.088991
  H      -6.254090     -2.731918     -0.183168
  H      -7.973873     -3.069851     -0.422885
  H      -7.467359     -1.754072      0.656644
  H      -6.395334     -3.411578      2.205322
  H      -6.843288     -4.733248      1.130657
  H      -9.438007     -2.030206      1.943562
  H      -9.871934     -2.779953      3.484644
  H      -8.285256     -2.004373      3.284492
  H     -10.477249     -4.778659      1.891736
  H      -9.194996     -5.523329      0.911560
  H      -9.794927     -3.896860      0.517014
  H      -8.256069     -5.988215      2.939826
  H      -9.256460     -5.014395      3.978169
  H      -6.768411     -6.018437      6.349505
  H      -7.829033     -6.924444      5.238008
  H      -8.475357     -5.554414      6.155061
  H      -8.198862     -3.262967      5.414811
  H      -6.592992     -3.575137      6.092691
  H      -6.749833     -2.778350      4.506910
  H      -0.093073     -3.614685     10.782839
  H       0.765050     -2.487082      9.713394
  H      -0.799417     -2.036224     10.405623
  H      -1.045837     -2.685480      7.998192
  H      -1.994955     -3.686585      9.091402
  H      -0.028044     -6.830423      8.641842
  H      -1.376781     -6.077930      9.527175
  H       0.293607     -5.710045      9.975250
  H       1.591180     -5.306512      7.300043
  H       1.716224     -4.203971      8.683600
  H       1.210563     -3.578535      7.099129
  H      -0.321259     -5.717574      6.238353
  H      -1.031710     -4.110355      6.210286
  H      -3.364606     -5.147810      8.473052
  H      -3.457346     -3.859811      7.266434
  H      -4.503999     -5.297714      7.125701
  H      -3.438671     -7.604890      6.674473
  H      -1.662516     -7.765799      6.678348
  H      -2.502030     -7.236141      8.131042
  N      -4.353633     -3.159894      5.181608
  H      -4.538116     -2.346663      5.776696
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.696515538638
  N      -3.288824     -3.668795      2.551700
  C      -3.559106     -4.392040      1.298652
  C      -3.023295     -5.809247      1.450825
  N      -3.636823     -6.384768      2.666461
  C      -4.966551     -6.957834      2.406509
  C      -5.819871     -6.744427      3.634711
  N      -5.822310     -5.314554      4.008356
  Mo     -4.029226     -4.492810      4.176246
  N      -2.754279     -5.645416      5.163278
  C      -1.879210     -6.483264      4.319926
  C      -2.744707     -7.307868      3.390383
  H      -1.261542     -7.155749      4.924626
  H      -1.182488     -5.851047      3.742184
  H      -3.358079     -7.992727      3.992737
  H      -2.143873     -7.907504      2.684769
  H      -6.838237     -7.092305      3.414401
  H      -5.451623     -7.360340      4.472942
  H      -5.411021     -6.426743      1.554672
  H      -4.901312     -8.028116      2.143301
  H      -3.102718     -3.909508      0.429335
  H      -4.643848     -4.417196      1.104795
  H      -1.934080     -5.763593      1.594027
  H      -3.231679     -6.437501      0.565937
  C       1.070069      0.571693      1.169704
  C       0.129520     -0.546177      1.645007
  C      -1.052707     -0.877880      0.694946
  C      -1.976059      0.351348      0.520594
  C      -0.498743     -1.239770     -0.708972
  C      -1.866045     -2.147285      1.128675
  C      -2.454130     -2.379207      2.550542
  C      -1.324360     -2.604164      3.582967
  C      -3.353233     -1.199621      2.933315
  C      -7.042486     -2.900577      0.264272
  C      -7.043126     -3.818774      1.498292
  C      -8.392785     -3.971959      2.236797
  C      -8.946670     -2.594135      2.666920
  C      -9.429757     -4.611376      1.288681
  C      -8.263142     -4.968492      3.431336
  C      -7.170755     -4.871724      4.543809
  C      -7.581078     -5.828611      5.690962
  C      -7.136108     -3.467728      5.145021
  C      -0.225212     -2.985056     10.071917
  C      -0.961828     -3.544154      8.852496
  C      -0.353143     -4.816347      8.207168
  C      -0.415320     -6.000295      9.181624
  C       1.126555     -4.549764      7.868273
  C      -1.025536     -5.117829      6.833007
  C      -2.450053     -5.711209      6.646312
  C      -3.516602     -4.960954      7.442228
  C      -2.558327     -7.196093      7.061701
  H       0.528119      1.520990      1.014325
  H       1.851157      0.751308      1.930870
  H       1.587529      0.320543      0.223885
  H       0.727717     -1.463352      1.809808
  H      -0.281298     -0.260280      2.633626
  H      -2.886015      0.092340     -0.049343
  H      -2.291993      0.782390      1.483491
  H      -1.451355      1.141363     -0.045431
  H       0.232502     -2.068184     -0.646773
  H       0.002819     -0.379085     -1.179576
  H      -1.318369     -1.548921     -1.382000
  H      -2.710248     -2.159774      0.418169
  H      -1.231959     -3.022301      0.898042
  H      -0.942840     -1.651460      3.969571
  H      -0.482577     -3.143776      3.123341
  H      -1.658384     -3.206352      4.443985
  H      -3.929002     -1.419302      3.841302
  H      -2.742314     -0.308370      3.128335
  H      -4.059231     -0.970126      2.119458
  H      -6.047072     -2.898929     -0.209270
  H      -7.761411     -3.227076     -0.504528
  H      -7.288845     -1.856406      0.534617
  H      -6.291724     -3.455020      2.220429
  H      -6.707271     -4.833437      1.189093
  H      -9.297750     -2.030804      1.784782
  H      -9.809524     -2.710995      3.346764
  H      -8.197006     -1.975194      3.176605
  H     -10.382991     -4.777562      1.817889
  H      -9.073820     -5.586483      0.908083
  H      -9.641098     -3.961387      0.423345
  H      -8.211579     -5.981813      2.994566
  H      -9.227157     -4.944029      3.973094
  H      -6.770175     -5.899662      6.434218
  H      -7.818096     -6.840885      5.335104
  H      -8.476125     -5.431712      6.194189
  H      -8.165676     -3.159811      5.373298
  H      -6.571143     -3.467370      6.089305
  H      -6.696220     -2.724830      4.471220
  H      -0.119898     -3.736171     10.867572
  H       0.779235     -2.618931      9.820078
  H      -0.784846     -2.138437     10.494621
  H      -1.014463     -2.759453      8.077722
  H      -1.999347     -3.751683      9.148872
  H      -0.083855     -6.930333      8.696884
  H      -1.428609     -6.160449      9.576138
  H       0.245245     -5.826396     10.042679
  H       1.576807     -5.426837      7.379633
  H       1.710957     -4.336544      8.773219
  H       1.229545     -3.690488      7.187015
  H      -0.336215     -5.787551      6.293800
  H      -1.015499     -4.166275      6.278094
  H      -3.388606     -5.176683      8.508748
  H      -3.449954     -3.878223      7.310278
  H      -4.522693     -5.294632      7.150987
  H      -3.501786     -7.615170      6.683554
  H      -1.727406     -7.814972      6.699669
  H      -2.567434     -7.280288      8.153308
  N      -4.299829     -3.149729      5.247942
  H      -4.465169     -2.348094      5.877155
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.694130631524
  N      -3.296196     -3.734425      2.512140
  C      -3.528092     -4.476766      1.270832
  C      -2.987878     -5.869962      1.455067
  N      -3.622015     -6.427640      2.662285
  C      -4.944110     -7.014645      2.387192
  C      -5.827484     -6.799433      3.595348
  N      -5.855018     -5.365720      3.962821
  Mo     -4.068725     -4.536541      4.150834
  N      -2.770153     -5.636377      5.152962
  C      -1.876956     -6.459318      4.325303
  C      -2.716872     -7.324282      3.404672
  H      -1.241237     -7.102518      4.947668
  H      -1.197124     -5.819046      3.737605
  H      -3.316403     -8.016983      4.009972
  H      -2.097353     -7.916725      2.711191
  H      -6.835151     -7.160893      3.361284
  H      -5.466171     -7.405758      4.446235
  H      -5.379515     -6.495422      1.522624
  H      -4.858730     -8.084744      2.135345
  H      -3.055089     -4.011061      0.405118
  H      -4.602421     -4.516460      1.055679
  H      -1.906987     -5.811276      1.619700
  H      -3.169234     -6.511497      0.581511
  C       1.057039      0.491844      1.336974
  C       0.089706     -0.602619      1.746016
  C      -1.015155     -0.946883      0.741985
  C      -1.894530      0.279335      0.502131
  C      -0.397861     -1.340958     -0.598332
  C      -1.840681     -2.209078      1.137583
  C      -2.475428     -2.430804      2.526592
  C      -1.373044     -2.626828      3.588213
  C      -3.399589     -1.260977      2.876959
  C      -7.081301     -2.688574      0.433439
  C      -7.088389     -3.688414      1.553007
  C      -8.429328     -3.915516      2.267073
  C      -8.980207     -2.595253      2.798441
  C      -9.467120     -4.485479      1.282114
  C      -8.298940     -4.984065      3.376751
  C      -7.208150     -4.936878      4.489097
  C      -7.622246     -5.930553      5.591638
  C      -7.181672     -3.561154      5.135673
  C      -0.205376     -2.885003      9.988909
  C      -0.956098     -3.464675      8.788415
  C      -0.336984     -4.728899      8.138103
  C      -0.356828     -5.908889      9.119769
  C       1.130365     -4.436156      7.766626
  C      -1.031462     -5.053299      6.781050
  C      -2.446492     -5.680642      6.629923
  C      -3.514848     -4.952019      7.442193
  C      -2.507768     -7.164612      7.055340
  H       0.554406      1.439134      1.137362
  H       1.772195      0.679249      2.134569
  H       1.619419      0.213832      0.451070
  H       0.652276     -1.518113      1.956351
  H      -0.370378     -0.295068      2.683943
  H      -2.759031      0.014303     -0.113773
  H      -2.256088      0.733769      1.424588
  H      -1.334556      1.046259     -0.029657
  H       0.307114     -2.165892     -0.482290
  H       0.130615     -0.495483     -1.040152
  H      -1.168344     -1.660087     -1.305666
  H      -2.647622     -2.238973      0.395738
  H      -1.196593     -3.081609      0.947094
  H      -1.017226     -1.663350      3.973156
  H      -0.517572     -3.159346      3.159937
  H      -1.713242     -3.226617      4.442003
  H      -3.992921     -1.488415      3.761055
  H      -2.811926     -0.358910      3.087803
  H      -4.080967     -1.043211      2.048724
  H      -6.085323     -2.637968     -0.023952
  H      -7.796510     -2.949709     -0.346313
  H      -7.321632     -1.698053      0.784405
  H      -6.338284     -3.381399      2.284564
  H      -6.760190     -4.645924      1.169559
  H      -9.334962     -1.976476      1.973965
  H      -9.832125     -2.776538      3.457065
  H      -8.232251     -2.010758      3.352743
  H     -10.414405     -4.700094      1.791409
  H      -9.114093     -5.415070      0.830572
  H      -9.682516     -3.779536      0.480760
  H      -8.252291     -5.960532      2.884334
  H      -9.258466     -4.993988      3.912578
  H      -6.815807     -6.022616      6.329883
  H      -7.858173     -6.925440      5.201368
  H      -8.515328     -5.557848      6.101174
  H      -8.212767     -3.268735      5.361659
  H      -6.625741     -3.588362      6.080610
  H      -6.740040     -2.795011      4.493890
  H      -0.070558     -3.628686     10.786777
  H       0.786358     -2.503253      9.714317
  H      -0.771152     -2.045887     10.418413
  H      -1.038498     -2.686164      8.010071
  H      -1.982702     -3.688998      9.106810
  H      -0.017836     -6.835494      8.633369
  H      -1.359281     -6.085853      9.535329
  H       0.317739     -5.717889      9.966001
  H       1.587132     -5.307788      7.274094
  H       1.729550     -4.206310      8.657947
  H       1.202779     -3.579451      7.077974
  H      -0.339388     -5.712762      6.232791
  H      -1.054145     -4.105975      6.217011
  H      -3.360299     -5.161424      8.509056
  H      -3.475462     -3.866899      7.302140
  H      -4.520851     -5.310900      7.171573
  H      -3.446761     -7.610875      6.698176
  H      -1.667833     -7.761488      6.679201
  H      -2.492957     -7.244143      8.147786
  N      -4.362339     -3.179648      5.155949
  H      -4.540856     -2.375577      5.738245
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.698111262383
  N      -3.252470     -3.720624      2.528403
  C      -3.505137     -4.457122      1.283148
  C      -2.983677     -5.870312      1.458396
  N      -3.617362     -6.425635      2.670289
  C      -4.948164     -6.999081      2.401953
  C      -5.818898     -6.774073      3.618544
  N      -5.822280     -5.340872      3.985252
  Mo     -4.023613     -4.527757      4.161548
  N      -2.751786     -5.660979      5.166240
  C      -1.869159     -6.496565      4.333065
  C      -2.726559     -7.339448      3.409603
  H      -1.244757     -7.155325      4.948371
  H      -1.178364     -5.863313      3.749592
  H      -3.340979     -8.019698      4.016211
  H      -2.120175     -7.945168      2.713949
  H      -6.835777     -7.122193      3.393266
  H      -5.459051     -7.385913      4.464789
  H      -5.383186     -6.474493      1.541080
  H      -4.878402     -8.071358      2.148696
  H      -3.028115     -3.991873      0.417031
  H      -4.584944     -4.480049      1.070083
  H      -1.895434     -5.832749      1.613554
  H      -3.187021     -6.507692      0.580941
  C       1.039944      0.605495      1.191920
  C       0.105023     -0.518875      1.657708
  C      -1.040832     -0.893247      0.688387
  C      -1.967757      0.316339      0.463913
  C      -0.452306     -1.273232     -0.681400
  C      -1.836988     -2.176196      1.120323
  C      -2.437752     -2.416110      2.532745
  C      -1.316064     -2.623428      3.573998
  C      -3.361318     -1.252028      2.911656
  C      -7.101781     -2.750388      0.342330
  C      -7.077912     -3.700330      1.535920
  C      -8.415873     -3.920322      2.261743
  C      -8.999208     -2.582748      2.742407
  C      -9.439447     -4.547729      1.292234
  C      -8.265761     -4.954321      3.410600
  C      -7.168329     -4.891120      4.517514
  C      -7.589409     -5.867666      5.638667
  C      -7.118531     -3.505148      5.149098
  C      -0.243924     -2.950203     10.049934
  C      -0.971715     -3.518061      8.830233
  C      -0.358299     -4.793552      8.198157
  C      -0.420781     -5.969792      9.180876
  C       1.120675     -4.525380      7.861915
  C      -1.026977     -5.109696      6.827141
  C      -2.447484     -5.716705      6.647138
  C      -3.518436     -4.970410      7.437767
  C      -2.542311     -7.200180      7.070169
  H       0.497685      1.542439      0.999057
  H       1.792357      0.817198      1.966609
  H       1.581988      0.339651      0.278246
  H       0.704868     -1.422899      1.858989
  H      -0.332588     -0.218080      2.617533
  H      -2.854644      0.028375     -0.123806
  H      -2.312062      0.765798      1.399883
  H      -1.439491      1.100625     -0.097989
  H       0.284340     -2.085021     -0.583569
  H       0.045519     -0.411801     -1.152329
  H      -1.247260     -1.612431     -1.364282
  H      -2.671327     -2.213324      0.400114
  H      -1.182270     -3.040304      0.906614
  H      -0.943894     -1.666743      3.956482
  H      -0.470570     -3.163396      3.125601
  H      -1.650509     -3.220485      4.433227
  H      -3.938000     -1.484124      3.812268
  H      -2.770026     -0.352647      3.113303
  H      -4.063807     -1.030007      2.097513
  H      -6.103477     -2.700125     -0.114611
  H      -7.806569     -3.078135     -0.441690
  H      -7.380403     -1.727810      0.640616
  H      -6.334556     -3.335499      2.266759
  H      -6.718960     -4.688802      1.198844
  H      -9.363326     -2.002415      1.887055
  H      -9.853265     -2.748272      3.409726
  H      -8.267521     -1.963192      3.276514
  H     -10.383382     -4.760822      1.810344
  H      -9.064053     -5.491322      0.872975
  H      -9.669131     -3.873432      0.460443
  H      -8.214842     -5.945985      2.939725
  H      -9.222712     -4.956639      3.953741
  H      -6.782240     -5.958611      6.377404
  H      -7.835066     -6.867761      5.263312
  H      -8.480015     -5.477776      6.146417
  H      -8.144256     -3.194595      5.381931
  H      -6.555222     -3.530672      6.088863
  H      -6.670011     -2.750700      4.493916
  H      -0.145701     -3.695233     10.852297
  H       0.762784     -2.586970      9.802682
  H      -0.805588     -2.100084     10.461323
  H      -1.019063     -2.738824      8.049982
  H      -2.010767     -3.724631      9.120822
  H      -0.085232     -6.902720      8.705241
  H      -1.434209     -6.129651      9.572200
  H       0.235813     -5.786743     10.041976
  H       1.574558     -5.405510      7.383337
  H       1.700941     -4.302258      8.765706
  H       1.223375     -3.672451      7.173629
  H      -0.334025     -5.778913      6.294527
  H      -1.023797     -4.162770      6.262928
  H      -3.394625     -5.184273      8.502280
  H      -3.457329     -3.887891      7.304529
  H      -4.518021     -5.308686      7.143281
  H      -3.481498     -7.630283      6.695882
  H      -1.706728     -7.811652      6.709215
  H      -2.548898     -7.279932      8.161282
  N      -4.295556     -3.168349      5.197050
  H      -4.458882     -2.367695      5.811214
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.696099018794
  N      -3.267456     -3.712652      2.529753
  C      -3.526375     -4.445070      1.280804
  C      -3.005229     -5.864162      1.450076
  N      -3.630347     -6.425295      2.666300
  C      -4.958754     -7.003015      2.402398
  C      -5.818831     -6.782231      3.625118
  N      -5.818786     -5.351590      3.992307
  Mo     -4.024031     -4.528921      4.159196
  N      -2.762138     -5.672281      5.166268
  C      -1.879380     -6.505497      4.326338
  C      -2.740746     -7.341489      3.403203
  H      -1.251932     -7.166438      4.935289
  H      -1.191658     -5.867696      3.744111
  H      -3.357168     -8.017740      4.011699
  H      -2.139754     -7.949886      2.705796
  H      -6.836753     -7.130194      3.406230
  H      -5.452677     -7.393852      4.467878
  H      -5.400654     -6.479245      1.544917
  H      -4.887834     -8.073693      2.146629
  H      -3.048877     -3.976362      0.415219
  H      -4.607122     -4.465814      1.066633
  H      -1.915903     -5.830745      1.597915
  H      -3.216888     -6.497988      0.569965
  C       1.078738      0.474162      1.245675
  C       0.123136     -0.623868      1.673851
  C      -1.056233     -0.880123      0.720450
  C      -1.957068      0.371015      0.615189
  C      -0.514200     -1.198775     -0.709614
  C      -1.876217     -2.140405      1.108926
  C      -2.463799     -2.399847      2.526508
  C      -1.327881     -2.604742      3.553691
  C      -3.389356     -1.240975      2.919604
  C      -7.047238     -2.824074      0.287723
  C      -7.054695     -3.775039      1.489406
  C      -8.394232     -3.939072      2.243558
  C      -8.931163     -2.568227      2.707746
  C      -9.446258     -4.548913      1.299738
  C      -8.263092     -4.962952      3.414435
  C      -7.165625     -4.895894      4.523613
  C      -7.593534     -5.859763      5.659707
  C      -7.116677     -3.499988      5.139924
  C      -0.254744     -2.912660     10.024850
  C      -0.979591     -3.492228      8.807971
  C      -0.355372     -4.765135      8.180847
  C      -0.400188     -5.936869      9.175487
  C       1.122685     -4.482868      7.832341
  C      -1.030856     -5.095967      6.813691
  C      -2.449505     -5.721323      6.648140
  C      -3.524849     -4.982984      7.444490
  C      -2.524951     -7.204239      7.082110
  H       0.559393      1.440040      1.146472
  H       1.858837      0.593136      2.005128
  H       1.586615      0.250116      0.278766
  H       0.700955     -1.558166      1.787493
  H      -0.280803     -0.369403      2.681515
  H      -2.865631      0.158631      0.042492
  H      -2.263807      0.767209      1.604183
  H      -1.426045      1.167446      0.078865
  H       0.198197     -2.046747     -0.696556
  H      -0.001042     -0.339862     -1.143048
  H      -1.335755     -1.453667     -1.390328
  H      -2.711503     -2.123858      0.400593
  H      -1.248092     -3.010951      0.848935
  H      -0.952197     -1.646709      3.930953
  H      -0.484345     -3.143416      3.095125
  H      -1.653061     -3.202590      4.417284
  H      -3.945320     -1.472080      3.845514
  H      -2.793507     -0.332000      3.096604
  H      -4.121743     -1.030166      2.115158
  H      -6.059077     -2.817586     -0.199714
  H      -7.775657     -3.115470     -0.467655
  H      -7.268838     -1.792871      0.584542
  H      -6.292047     -3.444284      2.198211
  H      -6.742928     -4.776193      1.155243
  H      -9.275762     -1.976525      1.842370
  H      -9.797163     -2.695107      3.385644
  H      -8.173703     -1.971569      3.227828
  H     -10.395735     -4.722007      1.835799
  H      -9.103073     -5.516525      0.895637
  H      -9.659495     -3.877994      0.452885
  H      -8.222181     -5.966888      2.958802
  H      -9.224370     -4.941153      3.961239
  H      -6.790036     -5.942446      6.410301
  H      -7.834700     -6.867466      5.293835
  H      -8.492205     -5.460985      6.157809
  H      -8.143959     -3.185690      5.371169
  H      -6.551619     -3.512872      6.081774
  H      -6.670667     -2.752372      4.472513
  H      -0.152154     -3.652278     10.832780
  H       0.750323     -2.544670      9.775299
  H      -0.822114     -2.064199     10.431474
  H      -1.034028     -2.716627      8.022507
  H      -2.017464     -3.706103      9.100968
  H      -0.057117     -6.870051      8.705280
  H      -1.412791     -6.105383      9.574707
  H       0.261109     -5.741125     10.032647
  H       1.583594     -5.361732      7.357855
  H       1.708594     -4.247130      8.732724
  H       1.212487     -3.633032      7.134219
  H      -0.331000     -5.759687      6.280011
  H      -1.043542     -4.151585      6.241657
  H      -3.377321     -5.186155      8.520400
  H      -3.481228     -3.895478      7.289877
  H      -4.536428     -5.345461      7.167836
  H      -3.467198     -7.646398      6.718521
  H      -1.684745     -7.808287      6.715428
  H      -2.519558     -7.279908      8.177417
  N      -4.293947     -3.183379      5.220070
  H      -4.451346     -2.391271      5.855072
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.698333423441
  N      -3.253515     -3.705625      2.546413
  C      -3.510455     -4.436462      1.296696
  C      -2.995119     -5.853439      1.468069
  N      -3.625675     -6.411078      2.681392
  C      -4.953441     -6.987368      2.410882
  C      -5.819058     -6.769668      3.628976
  N      -5.821901     -5.340288      3.999076
  Mo     -4.026692     -4.518352      4.175246
  N      -2.762784     -5.658855      5.182035
  C      -1.877645     -6.486991      4.342154
  C      -2.735859     -7.326421      3.419318
  H      -1.247054     -7.145049      4.951539
  H      -1.192983     -5.846619      3.759821
  H      -3.351647     -8.003383      4.026940
  H      -2.133044     -7.933862      2.723355
  H      -6.835398     -7.117352      3.404729
  H      -5.455939     -7.383101      4.471938
  H      -5.392071     -6.461135      1.552941
  H      -4.880424     -8.056787      2.153176
  H      -3.024607     -3.970813      0.434119
  H      -4.589574     -4.452665      1.075809
  H      -1.907239     -5.823356      1.619024
  H      -3.205707     -6.486383      0.588358
  C       1.029426      0.605338      1.156880
  C       0.093519     -0.509695      1.639980
  C      -1.063639     -0.887328      0.681978
  C      -1.993313      0.319089      0.461356
  C      -0.489554     -1.274385     -0.695856
  C      -1.856583     -2.165876      1.125569
  C      -2.452820     -2.393899      2.538979
  C      -1.328327     -2.580547      3.578759
  C      -3.378639     -1.232503      2.900965
  C      -7.041193     -2.785959      0.315660
  C      -7.043709     -3.741308      1.509916
  C      -8.391579     -3.931068      2.241272
  C      -8.952538     -2.575371      2.713832
  C      -9.424150     -4.544212      1.275139
  C      -8.260570     -4.961400      3.403912
  C      -7.171713     -4.888471      4.522062
  C      -7.600323     -5.853694      5.655003
  C      -7.136484     -3.492803      5.138556
  C      -0.223823     -2.985247     10.080268
  C      -0.955730     -3.533667      8.852394
  C      -0.350627     -4.807729      8.206144
  C      -0.410745     -5.991313      9.183084
  C       1.129969     -4.544594      7.860253
  C      -1.031117     -5.111394      6.835295
  C      -2.453431     -5.722172      6.661980
  C      -3.525397     -4.986855      7.466272
  C      -2.536335     -7.209644      7.075601
  H       0.489657      1.542093      0.964612
  H       1.791712      0.818904      1.923936
  H       1.561065      0.331828      0.236394
  H       0.691552     -1.412829      1.841883
  H      -0.333938     -0.200288      2.604317
  H      -2.887393      0.028178     -0.116159
  H      -2.327452      0.772674      1.401270
  H      -1.471797      1.100030     -0.111746
  H       0.246179     -2.086533     -0.603264
  H       0.005649     -0.417789     -1.176025
  H      -1.293488     -1.614225     -1.370666
  H      -2.689578     -2.212357      0.406272
  H      -1.203522     -3.028398      0.917335
  H      -0.960254     -1.615200      3.947891
  H      -0.481875     -3.121284      3.134940
  H      -1.654796     -3.174354      4.442992
  H      -3.946144     -1.449366      3.809375
  H      -2.791673     -0.320100      3.080069
  H      -4.088423     -1.035845      2.085695
  H      -6.044647     -2.758125     -0.152898
  H      -7.754368     -3.088952     -0.456713
  H      -7.289735     -1.761351      0.615550
  H      -6.294628     -3.399211      2.235227
  H      -6.707111     -4.735123      1.173864
  H      -9.291630     -1.978884      1.850126
  H      -9.826528     -2.721045      3.375318
  H      -8.209382     -1.976499      3.255664
  H     -10.377929     -4.735748      1.795508
  H      -9.062582     -5.501081      0.864590
  H      -9.636687     -3.868011      0.433470
  H      -8.205666     -5.960298      2.941188
  H      -9.226127     -4.951870      3.941830
  H      -6.801559     -5.929952      6.412359
  H      -7.831448     -6.863112      5.287229
  H      -8.504859     -5.460534      6.145689
  H      -8.166849     -3.185722      5.362743
  H      -6.576818     -3.500520      6.084859
  H      -6.692702     -2.743111      4.473845
  H      -0.136662     -3.738474     10.876950
  H       0.788534     -2.631727      9.839475
  H      -0.777417     -2.131522     10.498090
  H      -0.995747     -2.745510      8.079367
  H      -1.997535     -3.734988      9.139398
  H      -0.081131     -6.922263      8.698574
  H      -1.424051     -6.149800      9.581360
  H       0.253375     -5.817310     10.041866
  H       1.578036     -5.424218      7.373304
  H       1.718775     -4.329238      8.762609
  H       1.231461     -3.688333      7.174343
  H      -0.338491     -5.775136      6.290408
  H      -1.036385     -4.159367      6.276707
  H      -3.386878     -5.205430      8.534875
  H      -3.473375     -3.901862      7.331376
  H      -4.533601     -5.332525      7.181184
  H      -3.478977     -7.640975      6.705486
  H      -1.698931     -7.813927      6.701529
  H      -2.532597     -7.298739      8.168462
  N      -4.302653     -3.172727      5.226519
  H      -4.462730     -2.382745      5.856515
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.697076910513
  N      -3.223612     -3.745787      2.508813
  C      -3.470974     -4.487580      1.266306
  C      -2.965369     -5.900378      1.452926
  N      -3.607550     -6.440212      2.665232
  C      -4.942356     -7.007691      2.394814
  C      -5.814127     -6.778817      3.610155
  N      -5.808992     -5.346006      3.978226
  Mo     -4.007830     -4.541297      4.147617
  N      -2.739122     -5.667469      5.157868
  C      -1.857942     -6.505241      4.325829
  C      -2.719625     -7.354389      3.409860
  H      -1.229138     -7.158263      4.942949
  H      -1.171685     -5.873199      3.735826
  H      -3.337292     -8.027153      4.021805
  H      -2.117123     -7.968767      2.717973
  H      -6.833450     -7.121258      3.385984
  H      -5.457531     -7.393353      4.456076
  H      -5.374971     -6.479012      1.535103
  H      -4.874627     -8.080512      2.140182
  H      -2.976937     -4.036725      0.403987
  H      -4.547485     -4.501198      1.038883
  H      -1.878123     -5.874625      1.609680
  H      -3.173580     -6.541204      0.580551
  C       1.047111      0.568341      1.176646
  C       0.108809     -0.548370      1.630665
  C      -1.044711     -0.892340      0.667076
  C      -1.965748      0.326495      0.476087
  C      -0.470873     -1.256242     -0.718689
  C      -1.839719     -2.172584      1.088605
  C      -2.433457     -2.425073      2.504106
  C      -1.301453     -2.611942      3.540334
  C      -3.378629     -1.277897      2.890015
  C      -7.120554     -2.664585      0.423172
  C      -7.069681     -3.622256      1.602964
  C      -8.409736     -3.905060      2.294415
  C      -9.041395     -2.608015      2.804600
  C      -9.399905     -4.539853      1.291214
  C      -8.241369     -4.957218      3.414360
  C      -7.145004     -4.895558      4.517746
  C      -7.558792     -5.880313      5.627789
  C      -7.091024     -3.516484      5.160569
  C      -0.298470     -2.920628     10.039480
  C      -0.992955     -3.491595      8.803857
  C      -0.383489     -4.784980      8.209423
  C      -0.484163     -5.941746      9.206886
  C       1.101882     -4.540303      7.905029
  C      -1.025974     -5.116633      6.832822
  C      -2.442054     -5.724736      6.637772
  C      -3.519072     -4.978761      7.416399
  C      -2.540713     -7.207915      7.055865
  H       0.511060      1.513521      1.009526
  H       1.804678      0.754704      1.946855
  H       1.579796      0.312862      0.250821
  H       0.703705     -1.460154      1.808735
  H      -0.320619     -0.259400      2.601249
  H      -2.857333      0.056633     -0.106330
  H      -2.299028      0.763358      1.425216
  H      -1.440189      1.112443     -0.080588
  H       0.260271     -2.076349     -0.645226
  H       0.027971     -0.395276     -1.179588
  H      -1.272565     -1.573455     -1.399771
  H      -2.675033     -2.201685      0.371812
  H      -1.184809     -3.033288      0.861115
  H      -0.929764     -1.649377      3.909977
  H      -0.456685     -3.154186      3.091547
  H      -1.628787     -3.202103      4.408642
  H      -3.940387     -1.517532      3.801579
  H      -2.802102     -0.367817      3.079708
  H      -4.097352     -1.070243      2.083952
  H      -6.113894     -2.560233      0.000296
  H      -7.792796     -3.023155     -0.391997
  H      -7.460265     -1.658363      0.726441
  H      -6.350635     -3.230612      2.359940
  H      -6.660181     -4.593658      1.261312
  H      -9.412204     -2.020365      1.965288
  H      -9.892916     -2.821911      3.447513
  H      -8.339881     -1.980550      3.372426
  H     -10.338842     -4.802383      1.786023
  H      -8.987717     -5.452464      0.848475
  H      -9.645090     -3.852974      0.480515
  H      -8.172673     -5.933159      2.920390
  H      -9.195291     -4.989952      3.952505
  H      -6.751355     -5.973147      6.358577
  H      -7.804399     -6.876522      5.245777
  H      -8.442972     -5.500041      6.140208
  H      -8.112604     -3.212876      5.403089
  H      -6.520839     -3.545637      6.093275
  H      -6.652444     -2.755407      4.510592
  H      -0.248522     -3.654274     10.855350
  H       0.724570     -2.584720      9.824907
  H      -0.853929     -2.051247     10.415470
  H      -0.997742     -2.722783      8.014447
  H      -2.044432     -3.675914      9.059529
  H      -0.150361     -6.886519      8.755301
  H      -1.505286     -6.081972      9.575214
  H       0.153310     -5.751080     10.078513
  H       1.554794     -5.434781      7.454834
  H       1.661413     -4.305745      8.816207
  H       1.231007     -3.703052      7.205371
  H      -0.328545     -5.792994      6.321033
  H      -1.011446     -4.178109      6.258800
  H      -3.418159     -5.199447      8.473595
  H      -3.452252     -3.899444      7.295861
  H      -4.506008     -5.306937      7.102850
  H      -3.472522     -7.637715      6.671855
  H      -1.702723     -7.817684      6.702892
  H      -2.559051     -7.288890      8.143152
  N      -4.267019     -3.176405      5.175500
  H      -4.422349     -2.375736      5.787818
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.698738300255
  N      -3.224627     -3.752694      2.525175
  C      -3.477555     -4.489055      1.277836
  C      -2.981242     -5.911126      1.460693
  N      -3.624527     -6.453445      2.673863
  C      -4.960674     -7.016858      2.401780
  C      -5.829292     -6.788728      3.618513
  N      -5.816678     -5.357604      3.989207
  Mo     -4.011519     -4.555182      4.158583
  N      -2.754470     -5.695367      5.170441
  C      -1.876379     -6.535494      4.333721
  C      -2.743563     -7.375608      3.417252
  H      -1.248572     -7.193031      4.946243
  H      -1.189068     -5.903466      3.744704
  H      -3.366816     -8.043501      4.029091
  H      -2.146343     -7.994110      2.724444
  H      -6.850311     -7.125689      3.393935
  H      -5.474628     -7.407105      4.462182
  H      -5.392506     -6.484334      1.543670
  H      -4.896634     -8.088883      2.144017
  H      -2.977454     -4.036112      0.417898
  H      -4.555566     -4.494081      1.045495
  H      -1.892209     -5.894512      1.616208
  H      -3.196528     -6.548008      0.584951
  C       0.991429      0.634066      1.205818
  C       0.071369     -0.504102      1.659125
  C      -1.063281     -0.883188      0.687044
  C      -2.008626      0.317313      0.473412
  C      -0.464988     -1.245549     -0.683357
  C      -1.839547     -2.179787      1.108733
  C      -2.436211     -2.432791      2.520536
  C      -1.306614     -2.619505      3.555372
  C      -3.378025     -1.284414      2.901821
  C      -7.051488     -2.722446      0.353590
  C      -7.042687     -3.682294      1.542499
  C      -8.387531     -3.893703      2.268269
  C      -8.958963     -2.551800      2.759402
  C      -9.414582     -4.502263      1.294098
  C      -8.252102     -4.939949      3.412315
  C      -7.157049     -4.892494      4.521869
  C      -7.595016     -5.865297      5.642670
  C      -7.093529     -3.507507      5.155620
  C      -0.272440     -2.915791     10.017475
  C      -0.978478     -3.495109      8.790670
  C      -0.365171     -4.785597      8.191581
  C      -0.439374     -5.940538      9.199810
  C       1.117899     -4.528190      7.860363
  C      -1.027579     -5.127455      6.823001
  C      -2.446423     -5.745513      6.650454
  C      -3.520192     -5.000007      7.438719
  C      -2.532002     -7.226931      7.082039
  H       0.437307      1.568422      1.020200
  H       1.735779      0.846443      1.981803
  H       1.541492      0.381553      0.292898
  H       0.682714     -1.404002      1.855352
  H      -0.375822     -0.215267      2.618062
  H      -2.888903      0.021360     -0.115484
  H      -2.362628      0.755850      1.412772
  H      -1.492647      1.114443     -0.082681
  H       0.282436     -2.050575     -0.592351
  H       0.020980     -0.374151     -1.146053
  H      -1.251869     -1.588180     -1.368845
  H      -2.669725     -2.225217      0.387586
  H      -1.169960     -3.032729      0.890440
  H      -0.935214     -1.657442      3.924176
  H      -0.462248     -3.163328      3.107149
  H      -1.633986     -3.208716      4.420929
  H      -3.941844     -1.517330      3.809435
  H      -2.803222     -0.373664      3.090768
  H      -4.091309     -1.080467      2.094226
  H      -6.052311     -2.674020     -0.104627
  H      -7.754086     -3.038168     -0.428980
  H      -7.322163     -1.701644      0.655578
  H      -6.298531     -3.332372      2.272076
  H      -6.693340     -4.671035      1.203142
  H      -9.308858     -1.951940      1.909352
  H      -9.822615     -2.716737      3.419551
  H      -8.223250     -1.949322      3.304789
  H     -10.362968     -4.713816      1.810497
  H      -9.045116     -5.446269      0.866858
  H      -9.635798     -3.815686      0.467369
  H      -8.204852     -5.929554      2.933753
  H      -9.213003     -4.937896      3.953542
  H      -6.794564     -5.963791      6.387213
  H      -7.847323     -6.863830      5.266799
  H      -8.486000     -5.467232      6.144415
  H      -8.117216     -3.188676      5.390357
  H      -6.529199     -3.537884      6.094782
  H      -6.641004     -2.754357      4.499942
  H      -0.208981     -3.646308     10.836549
  H       0.746775     -2.574708      9.789935
  H      -0.829400     -2.048546     10.397532
  H      -0.998641     -2.727955      7.997325
  H      -2.026332     -3.686498      9.060152
  H      -0.103297     -6.884737      8.747667
  H      -1.457005     -6.089450      9.586687
  H       0.212200     -5.740250     10.061838
  H       1.572816     -5.420955      7.407371
  H       1.692788     -4.283726      8.763634
  H       1.228362     -3.692338      7.151120
  H      -0.329972     -5.801489      6.303600
  H      -1.028496     -4.190755      6.242040
  H      -3.393006     -5.207867      8.508492
  H      -3.464344     -3.916520      7.295526
  H      -4.522815     -5.347555      7.146692
  H      -3.470706     -7.665312      6.712490
  H      -1.693483     -7.834436      6.721161
  H      -2.534938     -7.301244      8.174307
  N      -4.262108     -3.193552      5.201837
  H      -4.410194     -2.396326      5.828635
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.697445829439
  N      -3.244826     -3.693847      2.553004
  C      -3.497285     -4.423700      1.302264
  C      -2.984337     -5.837376      1.476060
  N      -3.611331     -6.392245      2.691627
  C      -4.932707     -6.975752      2.418861
  C      -5.796298     -6.767304      3.637142
  N      -5.804568     -5.340856      4.009258
  Mo     -4.015170     -4.508732      4.182702
  N      -2.750646     -5.642632      5.192483
  C      -1.860548     -6.458974      4.347969
  C      -2.716115     -7.302822      3.428093
  H      -1.220203     -7.110771      4.953925
  H      -1.186092     -5.810220      3.764475
  H      -3.326581     -7.980180      4.037312
  H      -2.114925     -7.907298      2.731176
  H      -6.809530     -7.118215      3.411478
  H      -5.430659     -7.380444      4.479062
  H      -5.374726     -6.448639      1.564070
  H      -4.851021     -8.040825      2.155924
  H      -3.000650     -3.963175      0.443131
  H      -4.571760     -4.436041      1.071002
  H      -1.899521     -5.809669      1.624240
  H      -3.196459     -6.469740      0.597899
  C       1.056664      0.542320      1.051370
  C       0.107549     -0.538668      1.572917
  C      -1.085398     -0.900590      0.641097
  C      -2.007978      0.309808      0.441632
  C      -0.554255     -1.297851     -0.763187
  C      -1.881866     -2.162168      1.106645
  C      -2.465467     -2.371175      2.527307
  C      -1.335322     -2.524105      3.567800
  C      -3.399909     -1.215620      2.866774
  C      -7.036149     -2.704108      0.375727
  C      -7.016822     -3.672765      1.552529
  C      -8.373089     -3.921924      2.246499
  C      -8.989199     -2.599089      2.737144
  C      -9.364233     -4.543718      1.238161
  C      -8.232914     -4.969657      3.389918
  C      -7.156123     -4.892850      4.523688
  C      -7.592819     -5.858560      5.653229
  C      -7.133719     -3.499346      5.143766
  C      -0.272973     -3.034017     10.157245
  C      -0.979658     -3.552910      8.901674
  C      -0.365505     -4.817637      8.242029
  C      -0.430615     -6.017304      9.200984
  C       1.118062     -4.549700      7.911534
  C      -1.034522     -5.100823      6.860741
  C      -2.448284     -5.725393      6.671138
  C      -3.536775     -5.020469      7.483702
  C      -2.507805     -7.221650      7.057934
  H       0.533654      1.484231      0.870087
  H       1.851933      0.743152      1.799305
  H       1.552471      0.250619      0.106319
  H       0.691374     -1.446991      1.764906
  H      -0.285974     -0.212424      2.556205
  H      -2.924732      0.029404     -0.110156
  H      -2.306930      0.769098      1.395822
  H      -1.495332      1.077055     -0.153832
  H       0.174173     -2.117350     -0.690652
  H      -0.059739     -0.454672     -1.260811
  H      -1.384773     -1.626444     -1.419541
  H      -2.719740     -2.215135      0.393239
  H      -1.237144     -3.025209      0.900254
  H      -0.976251     -1.547104      3.918564
  H      -0.485425     -3.064125      3.132895
  H      -1.653855     -3.112207      4.441378
  H      -3.944712     -1.414158      3.802251
  H      -2.817144     -0.279927      3.000082
  H      -4.138429     -1.062139      2.053153
  H      -6.031590     -2.624343     -0.064548
  H      -7.720865     -3.027923     -0.420440
  H      -7.338107     -1.697360      0.685778
  H      -6.290579     -3.312270      2.300276
  H      -6.635274     -4.647794      1.207946
  H      -9.326110     -1.995108      1.877099
  H      -9.874802     -2.786354      3.371013
  H      -8.278842     -1.991288      3.315850
  H     -10.321139     -4.782682      1.729893
  H      -8.959562     -5.473813      0.809312
  H      -9.584899     -3.854236      0.410773
  H      -8.150855     -5.955661      2.906821
  H      -9.204557     -4.990969      3.914588
  H      -6.803687     -5.928701      6.426432
  H      -7.811923     -6.870215      5.282195
  H      -8.509234     -5.468735      6.129659
  H      -8.167601     -3.199522      5.362043
  H      -6.578203     -3.503097      6.094732
  H      -6.693656     -2.746084      4.482210
  H      -0.214463     -3.800940     10.943617
  H       0.748573     -2.688636      9.948625
  H      -0.827402     -2.180158     10.574799
  H      -0.998510     -2.748902      8.143070
  H      -2.028204     -3.754252      9.160873
  H      -0.093428     -6.940149      8.705287
  H      -1.447878     -6.183408      9.589533
  H       0.225740     -5.855861     10.067606
  H       1.573395     -5.423088      7.418582
  H       1.698701     -4.344750      8.820713
  H       1.222957     -3.685391      7.236278
  H      -0.330277     -5.748670      6.306124
  H      -1.050197     -4.137926      6.317532
  H      -3.403306     -5.263169      8.546783
  H      -3.498730     -3.932327      7.372314
  H      -4.539854     -5.367130      7.185386
  H      -3.442139     -7.659194      6.677685
  H      -1.659395     -7.805543      6.675010
  H      -2.504766     -7.331937      8.149102
  N      -4.298847     -3.172848      5.235282
  H      -4.458833     -2.388395      5.865771
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.699152606833
  N      -3.228102     -3.744555      2.529341
  C      -3.479008     -4.481525      1.282239
  C      -2.981730     -5.900752      1.466548
  N      -3.620014     -6.441650      2.682816
  C      -4.951883     -7.011772      2.411938
  C      -5.817309     -6.788790      3.630263
  N      -5.808873     -5.358862      4.000340
  Mo     -4.008906     -4.547434      4.164651
  N      -2.750628     -5.683063      5.178302
  C      -1.869182     -6.516710      4.339136
  C      -2.734632     -7.360015      3.425172
  H      -1.235166     -7.170216      4.949805
  H      -1.188164     -5.879659      3.748880
  H      -3.354103     -8.028162      4.039002
  H      -2.138467     -7.977005      2.731578
  H      -6.836524     -7.129161      3.406955
  H      -5.459023     -7.405402      4.473591
  H      -5.387716     -6.480578      1.555486
  H      -4.881927     -8.081699      2.152190
  H      -2.974803     -4.031987      0.423384
  H      -4.554466     -4.485744      1.045649
  H      -1.893999     -5.883969      1.618065
  H      -3.198793     -6.538053      0.592308
  C       0.992336      0.614154      1.140278
  C       0.063863     -0.504530      1.617867
  C      -1.087949     -0.883639      0.659314
  C      -2.031056      0.315613      0.449307
  C      -0.509951     -1.256193     -0.722452
  C      -1.863631     -2.173079      1.096623
  C      -2.454016     -2.415664      2.512768
  C      -1.320368     -2.579486      3.548664
  C      -3.404563     -1.271991      2.879702
  C      -7.002889     -2.697134      0.381062
  C      -7.005964     -3.665139      1.563996
  C      -8.363075     -3.889330      2.267014
  C      -8.949591     -2.555678      2.763774
  C      -9.372807     -4.492526      1.270195
  C      -8.236629     -4.944560      3.404986
  C      -7.151313     -4.896647      4.526487
  C      -7.593618     -5.870789      5.643672
  C      -7.098257     -3.512398      5.161909
  C      -0.280205     -2.954077     10.067467
  C      -0.977779     -3.509481      8.823954
  C      -0.370700     -4.799704      8.214927
  C      -0.456662     -5.963658      9.211501
  C       1.115748     -4.551756      7.892049
  C      -1.030147     -5.124083      6.839984
  C      -2.447155     -5.743311      6.658153
  C      -3.528203     -5.010143      7.449772
  C      -2.525869     -7.229097      7.075873
  H       0.447841      1.549821      0.953715
  H       1.751938      0.825934      1.906992
  H       1.525428      0.346472      0.217722
  H       0.666990     -1.405515      1.815764
  H      -0.367078     -0.200839      2.583763
  H      -2.922245      0.019598     -0.126002
  H      -2.368199      0.761870      1.392979
  H      -1.520083      1.103685     -0.121678
  H       0.234037     -2.063235     -0.637559
  H      -0.024287     -0.393015     -1.196591
  H      -1.309466     -1.597510     -1.398308
  H      -2.695849     -2.226932      0.377685
  H      -1.195602     -3.025107      0.882503
  H      -0.956879     -1.608977      3.906180
  H      -0.472136     -3.120244      3.106039
  H      -1.641136     -3.166183      4.420345
  H      -3.958739     -1.496544      3.796883
  H      -2.836610     -0.347922      3.047852
  H      -4.128442     -1.091731      2.071768
  H      -5.994483     -2.637557     -0.059375
  H      -7.689409     -3.011660     -0.416577
  H      -7.289351     -1.681378      0.685807
  H      -6.274106     -3.317628      2.308571
  H      -6.642849     -4.648953      1.222561
  H      -9.285275     -1.944369      1.912521
  H      -9.828216     -2.731526      3.405890
  H      -8.224542     -1.959656      3.332602
  H     -10.327914     -4.716696      1.770911
  H      -8.989474     -5.428754      0.836990
  H      -9.587796     -3.797453      0.447632
  H      -8.176736     -5.929695      2.918335
  H      -9.204194     -4.951466      3.935868
  H      -6.799520     -5.963750      6.399621
  H      -7.835069     -6.871467      5.264081
  H      -8.493564     -5.477242      6.135438
  H      -8.123908     -3.200950      5.394660
  H      -6.534656     -3.537881      6.103023
  H      -6.651923     -2.756409      4.507110
  H      -0.240017     -3.693776     10.879868
  H       0.747695     -2.626863      9.858610
  H      -0.829278     -2.081118     10.448583
  H      -0.979434     -2.732357      8.039750
  H      -2.031151     -3.692275      9.077591
  H      -0.124330     -6.905550      8.751229
  H      -1.476959     -6.108556      9.593131
  H       0.192317     -5.776678     10.078193
  H       1.567395     -5.444677      7.434566
  H       1.687943     -4.317994      8.799435
  H       1.234811     -3.712217      7.189514
  H      -0.329990     -5.791979      6.312633
  H      -1.032698     -4.180164      6.269496
  H      -3.407423     -5.230699      8.516149
  H      -3.475832     -3.926010      7.319833
  H      -4.527285     -5.354470      7.148523
  H      -3.462142     -7.667659      6.701339
  H      -1.683576     -7.829502      6.710156
  H      -2.529289     -7.313631      8.167554
  N      -4.267229     -3.193584      5.209286
  H      -4.416159     -2.400877      5.836582
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.699162793685
  N      -3.210557     -3.767279      2.535443
  C      -3.457816     -4.500502      1.284519
  C      -2.977165     -5.927383      1.471139
  N      -3.626333     -6.463960      2.683612
  C      -4.963041     -7.022057      2.404320
  C      -5.833615     -6.798628      3.618911
  N      -5.814043     -5.370941      3.997413
  Mo     -4.005946     -4.573191      4.166862
  N      -2.753929     -5.715795      5.180241
  C      -1.877989     -6.554578      4.340329
  C      -2.749794     -7.392193      3.426611
  H      -1.246357     -7.210954      4.949981
  H      -1.194721     -5.921407      3.748577
  H      -3.376043     -8.055576      4.039444
  H      -2.157687     -8.014183      2.733366
  H      -6.855825     -7.127536      3.388142
  H      -5.485735     -7.424569      4.459830
  H      -5.391152     -6.480928      1.549481
  H      -4.899672     -8.091561      2.138725
  H      -2.938084     -4.054041      0.431522
  H      -4.532311     -4.491907      1.034317
  H      -1.888657     -5.922933      1.628414
  H      -3.197478     -6.562287      0.595292
  C       0.970099      0.633073      1.159418
  C       0.059517     -0.506402      1.633404
  C      -1.085120     -0.898126      0.673016
  C      -2.042358      0.292469      0.462035
  C      -0.498768     -1.263199     -0.706166
  C      -1.849085     -2.195847      1.108876
  C      -2.440270     -2.440455      2.523172
  C      -1.311352     -2.604406      3.559711
  C      -3.391118     -1.298984      2.891588
  C      -7.005445     -2.627088      0.426746
  C      -7.002597     -3.611676      1.586277
  C      -8.361201     -3.867678      2.267627
  C      -8.971270     -2.554097      2.780561
  C      -9.352183     -4.468455      1.248696
  C      -8.232680     -4.937691      3.387169
  C      -7.156020     -4.900511      4.518030
  C      -7.614790     -5.876688      5.627743
  C      -7.096502     -3.520237      5.161744
  C      -0.297582     -2.903483     10.015428
  C      -0.985401     -3.484038      8.778738
  C      -0.367739     -4.779270      8.193984
  C      -0.442366     -5.925554      9.213406
  C       1.116685     -4.522168      7.864010
  C      -1.027812     -5.132706      6.826244
  C      -2.442026     -5.764521      6.658725
  C      -3.522902     -5.030864      7.450394
  C      -2.508926     -7.246754      7.090298
  H       0.407098      1.563132      0.974214
  H       1.725391      0.853618      1.926904
  H       1.511442      0.378736      0.237539
  H       0.679359     -1.401012      1.830217
  H      -0.380383     -0.213873      2.598409
  H      -2.929392     -0.013463     -0.113749
  H      -2.386734      0.734731      1.404916
  H      -1.539326      1.088069     -0.108008
  H       0.255335     -2.062586     -0.619472
  H      -0.022553     -0.392676     -1.179781
  H      -1.292719     -1.613997     -1.382701
  H      -2.679962     -2.256834      0.388940
  H      -1.173191     -3.042595      0.896544
  H      -0.947935     -1.635608      3.917064
  H      -0.464165     -3.148919      3.119535
  H      -1.636195     -3.186780      4.428429
  H      -3.943494     -1.521445      3.809179
  H      -2.826319     -0.375591      3.058581
  H      -4.114513     -1.121334      2.085481
  H      -5.994634     -2.540381      0.003602
  H      -7.679053     -2.941662     -0.384487
  H      -7.312786     -1.624699      0.745627
  H      -6.280230     -3.265248      2.343471
  H      -6.623922     -4.581842      1.231376
  H      -9.311892     -1.939320      1.938747
  H      -9.847019     -2.754194      3.410963
  H      -8.261843     -1.953640      3.364672
  H     -10.306217     -4.717858      1.733956
  H      -8.950494     -5.388240      0.801113
  H      -9.571749     -3.763058      0.439230
  H      -8.161368     -5.912627      2.884579
  H      -9.203216     -4.962127      3.908221
  H      -6.827156     -5.980129      6.388458
  H      -7.862044     -6.873280      5.242701
  H      -8.515427     -5.478291      6.114903
  H      -8.122456     -3.201410      5.389073
  H      -6.539552     -3.556532      6.107114
  H      -6.638730     -2.763578      4.514296
  H      -0.260833     -3.627454     10.841898
  H       0.730239     -2.577250      9.806554
  H      -0.851342     -2.026126     10.376727
  H      -0.987544     -2.720334      7.981318
  H      -2.038690     -3.669099      9.030626
  H      -0.102823     -6.873041      8.770930
  H      -1.461585     -6.073024      9.599239
  H       0.206959     -5.716338     10.075435
  H       1.576060     -5.419670      7.424904
  H       1.688397     -4.263901      8.766224
  H       1.227088     -3.695514      7.143291
  H      -0.324569     -5.803022      6.307977
  H      -1.039015     -4.198651      6.240476
  H      -3.389120     -5.236256      8.523509
  H      -3.480446     -3.945736      7.302322
  H      -4.526012     -5.392033      7.161192
  H      -3.445640     -7.695311      6.725866
  H      -1.665271     -7.844326      6.723479
  H      -2.504221     -7.321901      8.183447
  N      -4.249004     -3.212201      5.211618
  H      -4.391430     -2.415105      5.839980
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.699464130758
  N      -3.191801     -3.783006      2.526733
  C      -3.433404     -4.520849      1.277913
  C      -2.964631     -5.948277      1.474623
  N      -3.619676     -6.474116      2.688623
  C      -4.959448     -7.026961      2.409214
  C      -5.828851     -6.799888      3.624549
  N      -5.801324     -5.372203      4.003837
  Mo     -3.990564     -4.580358      4.162522
  N      -2.742455     -5.722899      5.180061
  C      -1.869682     -6.567282      4.342053
  C      -2.747312     -7.405252      3.434098
  H      -1.238637     -7.223029      4.953316
  H      -1.185960     -5.938410      3.746044
  H      -3.376513     -8.062163      4.051048
  H      -2.160490     -8.033909      2.742209
  H      -6.852746     -7.123468      3.394096
  H      -5.483867     -7.428312      4.464732
  H      -5.385269     -6.482551      1.555275
  H      -4.899634     -8.096524      2.142394
  H      -2.900003     -4.085196      0.428427
  H      -4.504364     -4.505173      1.015606
  H      -1.876822     -5.951142      1.633198
  H      -3.187902     -6.585974      0.602215
  C       0.923196      0.670267      1.136787
  C       0.021505     -0.474243      1.611485
  C      -1.109294     -0.889537      0.647226
  C      -2.080345      0.285865      0.422265
  C      -0.511065     -1.257084     -0.722656
  C      -1.856723     -2.195779      1.087384
  C      -2.441135     -2.444064      2.504964
  C      -1.305082     -2.587641      3.539069
  C      -3.407724     -1.314260      2.870667
  C      -6.976043     -2.625606      0.412909
  C      -6.982846     -3.607727      1.583361
  C      -8.336849     -3.843015      2.280502
  C      -8.923441     -2.515675      2.795935
  C      -9.342166     -4.433952      1.274247
  C      -8.216507     -4.916383      3.401456
  C      -7.138110     -4.893078      4.528820
  C      -7.603926     -5.870039      5.634466
  C      -7.064379     -3.516490      5.179986
  C      -0.338929     -2.922882     10.042859
  C      -1.002656     -3.494252      8.789142
  C      -0.380837     -4.791520      8.212605
  C      -0.469490     -5.938205      9.229944
  C       1.106884     -4.538517      7.899960
  C      -1.026842     -5.142211      6.838379
  C      -2.437140     -5.776966      6.658797
  C      -3.526461     -5.052724      7.448487
  C      -2.499379     -7.261962      7.080818
  H       0.355091      1.591952      0.935187
  H       1.666261      0.908647      1.908380
  H       1.475218      0.410517      0.227000
  H       0.646550     -1.360230      1.823130
  H      -0.429070     -0.176204      2.566924
  H      -2.960066     -0.038295     -0.154307
  H      -2.434661      0.731586      1.358586
  H      -1.585978      1.084140     -0.150635
  H       0.251147     -2.045775     -0.625195
  H      -0.043630     -0.383371     -1.198885
  H      -1.295843     -1.624256     -1.400289
  H      -2.687918     -2.269667      0.368327
  H      -1.168874     -3.033825      0.877369
  H      -0.945360     -1.611787      3.884327
  H      -0.455895     -3.131023      3.100248
  H      -1.624262     -3.164081      4.416076
  H      -3.945474     -1.536821      3.803184
  H      -2.852574     -0.377364      3.017333
  H      -4.148919     -1.158035      2.068665
  H      -5.968490     -2.550865     -0.018719
  H      -7.653020     -2.939504     -0.391499
  H      -7.270589     -1.613556      0.724378
  H      -6.253179     -3.267065      2.330851
  H      -6.622483     -4.588626      1.233773
  H      -9.262497     -1.895120      1.959078
  H      -9.794471     -2.703560      3.435681
  H      -8.203208     -1.923125      3.369241
  H     -10.293426     -4.672530      1.770874
  H      -8.955688     -5.361527      0.823800
  H      -9.559575     -3.724232      0.465935
  H      -8.154880     -5.894322      2.898096
  H      -9.185725     -4.931075      3.925685
  H      -6.817284     -5.983803      6.391583
  H      -7.862121     -6.863270      5.246921
  H      -8.498358     -5.465840      6.124729
  H      -8.085833     -3.194048      5.418022
  H      -6.499757     -3.560411      6.119245
  H      -6.608812     -2.758104      4.533389
  H      -0.331669     -3.647551     10.869547
  H       0.697418     -2.609109      9.859984
  H      -0.890635     -2.038705     10.390509
  H      -0.981755     -2.727814      7.994446
  H      -2.062365     -3.672973      9.016527
  H      -0.125836     -6.886191      8.791036
  H      -1.493263     -6.083686      9.603383
  H       0.169368     -5.730758     10.099383
  H       1.570511     -5.438363      7.469558
  H       1.667360     -4.278508      8.807437
  H       1.226865     -3.714369      7.178553
  H      -0.318174     -5.810058      6.323317
  H      -1.036492     -4.206228      6.255283
  H      -3.405080     -5.268960      8.516940
  H      -3.485092     -3.968043      7.314317
  H      -4.522550     -5.408633      7.145669
  H      -3.430446     -7.712062      6.708572
  H      -1.650930     -7.853687      6.715940
  H      -2.500746     -7.343263      8.172343
  N      -4.225544     -3.214471      5.200629
  H      -4.360158     -2.420058      5.831717
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.699503497657
  N      -3.181617     -3.800020      2.514500
  C      -3.405639     -4.546727      1.270196
  C      -2.945162     -5.971070      1.485026
  N      -3.609471     -6.486208      2.699609
  C      -4.945391     -7.039966      2.413737
  C      -5.815040     -6.814223      3.628514
  N      -5.786874     -5.387908      4.006527
  Mo     -3.979173     -4.590525      4.156562
  N      -2.747732     -5.733267      5.191870
  C      -1.871483     -6.583632      4.361828
  C      -2.747137     -7.419727      3.454176
  H      -1.244801     -7.238325      4.978955
  H      -1.183968     -5.958071      3.767152
  H      -3.383318     -8.068317      4.071648
  H      -2.163077     -8.055117      2.767407
  H      -6.837259     -7.136373      3.396113
  H      -5.472619     -7.442453      4.470698
  H      -5.368446     -6.493481      1.559326
  H      -4.881967     -8.107776      2.144992
  H      -2.854212     -4.124374      0.427048
  H      -4.469011     -4.528680      0.988252
  H      -1.861247     -5.976678      1.649465
  H      -3.164515     -6.613904      0.618051
  C       0.881668      0.687496      1.091861
  C      -0.018322     -0.445720      1.578961
  C      -1.150373     -0.871635      0.620596
  C      -2.136724      0.290732      0.399075
  C      -0.555706     -1.236487     -0.756276
  C      -1.880359     -2.183711      1.064912
  C      -2.463122     -2.439170      2.482214
  C      -1.325665     -2.546962      3.519276
  C      -3.455878     -1.326576      2.835208
  C      -6.902080     -2.589582      0.442659
  C      -6.927558     -3.580456      1.613391
  C      -8.295164     -3.817421      2.288913
  C      -8.884701     -2.492424      2.814651
  C      -9.288047     -4.387253      1.258997
  C      -8.193759     -4.908310      3.398373
  C      -7.121498     -4.906482      4.532481
  C      -7.597642     -5.892988      5.623221
  C      -7.041841     -3.540026      5.201113
  C      -0.318574     -2.929341     10.052819
  C      -0.979582     -3.487834      8.789814
  C      -0.390076     -4.810065      8.232773
  C      -0.516558     -5.940628      9.262120
  C       1.106857     -4.602301      7.928621
  C      -1.035986     -5.161098      6.856599
  C      -2.452436     -5.783102      6.673223
  C      -3.544826     -5.050651      7.450856
  C      -2.526255     -7.265171      7.101907
  H       0.316403      1.604571      0.885698
  H       1.627691      0.932228      1.859887
  H       1.429016      0.417271      0.178858
  H       0.605284     -1.326615      1.795168
  H      -0.465200     -0.138223      2.536656
  H      -3.017008     -0.046058     -0.168430
  H      -2.488950      0.736724      1.338302
  H      -1.657499      1.090583     -0.182412
  H       0.212741     -2.019595     -0.664288
  H      -0.097990     -0.362691     -1.235914
  H      -1.341394     -1.609115     -1.430172
  H      -2.706730     -2.268256      0.345483
  H      -1.180703     -3.011177      0.853829
  H      -0.982932     -1.559117      3.848762
  H      -0.467763     -3.083838      3.092227
  H      -1.638130     -3.116457      4.404019
  H      -4.002037     -1.553340      3.743155
  H      -2.932917     -0.383266      2.993838
  H      -4.174575     -1.182084      2.030921
  H      -5.884233     -2.505984      0.031353
  H      -7.557758     -2.904296     -0.380017
  H      -7.213875     -1.578194      0.752152
  H      -6.210191     -3.245584      2.376818
  H      -6.558884     -4.562984      1.264033
  H      -9.196591     -1.847698      1.977027
  H      -9.780057     -2.683595      3.432664
  H      -8.170515     -1.919727      3.417151
  H     -10.248966     -4.632688      1.740206
  H      -8.895744     -5.308633      0.797557
  H      -9.492127     -3.660717      0.458822
  H      -8.130584     -5.880145      2.881727
  H      -9.169244     -4.924888      3.914580
  H      -6.816441     -6.018772      6.385168
  H      -7.858963     -6.880357      5.222250
  H      -8.493231     -5.490549      6.111932
  H      -8.060671     -3.222855      5.451278
  H      -6.468865     -3.593460      6.134370
  H      -6.595115     -2.772875      4.560649
  H      -0.361063     -3.643299     10.887943
  H       0.735442     -2.662553      9.890449
  H      -0.839967     -2.016718     10.378737
  H      -0.917315     -2.729920      7.988942
  H      -2.049838     -3.628330      8.997661
  H      -0.193439     -6.901599      8.836049
  H      -1.546389     -6.054979      9.628231
  H       0.120123     -5.739718     10.135141
  H       1.551146     -5.521558      7.517387
  H       1.666170     -4.339685      8.836874
  H       1.254277     -3.795504      7.194342
  H      -0.333418     -5.841499      6.347773
  H      -1.032546     -4.229723      6.266896
  H      -3.444437     -5.268863      8.517912
  H      -3.492972     -3.969139      7.321763
  H      -4.535390     -5.395847      7.131303
  H      -3.456727     -7.713943      6.725582
  H      -1.677886     -7.863266      6.747159
  H      -2.535704     -7.338796      8.193816
  N      -4.216704     -3.230029      5.191519
  H      -4.345257     -2.441174      5.823433
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.699850453234
  N      -3.179681     -3.826153      2.524140
  C      -3.405809     -4.572928      1.277862
  C      -2.952353     -5.999718      1.491235
  N      -3.617783     -6.510400      2.705886
  C      -4.958793     -7.054385      2.418264
  C      -5.828928     -6.828236      3.632414
  N      -5.789648     -5.403814      4.018135
  Mo     -3.976247     -4.618224      4.165249
  N      -2.742879     -5.765037      5.193768
  C      -1.872910     -6.617624      4.360588
  C      -2.756893     -7.450160      3.455244
  H      -1.245707     -7.273635      4.974938
  H      -1.186201     -5.994303      3.762625
  H      -3.393691     -8.097478      4.072884
  H      -2.178400     -8.086443      2.764598
  H      -6.854214     -7.139911      3.395315
  H      -5.494479     -7.464347      4.471490
  H      -5.378110     -6.499481      1.567913
  H      -4.902209     -8.121473      2.142905
  H      -2.850499     -4.156223      0.436059
  H      -4.469244     -4.547042      0.993138
  H      -1.867227     -6.011763      1.655282
  H      -3.176676     -6.642254      0.623260
  C       0.834081      0.714811      1.072545
  C      -0.052657     -0.429030      1.568843
  C      -1.178568     -0.879425      0.611607
  C      -2.178346      0.268468      0.375495
  C      -0.576640     -1.247000     -0.759346
  C      -1.893656     -2.200413      1.065095
  C      -2.469148     -2.461521      2.487363
  C      -1.325796     -2.563997      3.520784
  C      -3.471019     -1.357122      2.848764
  C      -6.810375     -2.517577      0.519374
  C      -6.867559     -3.533711      1.657040
  C      -8.256291     -3.783190      2.288486
  C      -8.859996     -2.472570      2.826324
  C      -9.225259     -4.327797      1.220305
  C      -8.181435     -4.893532      3.379804
  C      -7.126966     -4.913169      4.532899
  C      -7.628200     -5.903685      5.609688
  C      -7.044387     -3.553327      5.212653
  C      -0.351207     -2.895536     10.020600
  C      -0.996495     -3.474448      8.759641
  C      -0.392507     -4.797781      8.223780
  C      -0.513417     -5.915889      9.267467
  C       1.103030     -4.579271      7.923068
  C      -1.030773     -5.171506      6.850948
  C      -2.441166     -5.808359      6.673976
  C      -3.538205     -5.081804      7.450155
  C      -2.501366     -7.288347      7.111997
  H       0.256114      1.622542      0.854139
  H       1.575505      0.978177      1.840536
  H       1.387921      0.444173      0.165001
  H       0.582435     -1.300137      1.796295
  H      -0.505756     -0.119436      2.521503
  H      -3.053625     -0.086208     -0.190178
  H      -2.537074      0.719679      1.307766
  H      -1.707812      1.069077     -0.212430
  H       0.200651     -2.019755     -0.658383
  H      -0.128106     -0.370342     -1.244979
  H      -1.356718     -1.635288     -1.431662
  H      -2.722763     -2.296733      0.347564
  H      -1.183214     -3.020223      0.854875
  H      -0.982949     -1.575627      3.847171
  H      -0.467556     -3.100949      3.091010
  H      -1.637376     -3.130446      4.409550
  H      -3.993910     -1.584875      3.788019
  H      -2.946938     -0.401840      2.979099
  H      -4.224617     -1.231223      2.053181
  H      -5.777613     -2.421691      0.144047
  H      -7.441789     -2.809467     -0.330145
  H      -7.135370     -1.522427      0.846272
  H      -6.168483     -3.221821      2.446670
  H      -6.488661     -4.501022      1.291422
  H      -9.149195     -1.809136      1.992540
  H      -9.774241     -2.676900      3.414893
  H      -8.159470     -1.915364      3.463048
  H     -10.198169     -4.585850      1.671454
  H      -8.819959     -5.234907      0.746886
  H      -9.412328     -3.583668      0.433272
  H      -8.110219     -5.854372      2.848267
  H      -9.168072     -4.916284      3.876263
  H      -6.858232     -6.044076      6.382499
  H      -7.893310     -6.884106      5.197306
  H      -8.528235     -5.496597      6.089156
  H      -8.065000     -3.228929      5.453286
  H      -6.482348     -3.620478      6.152924
  H      -6.583234     -2.784747      4.582744
  H      -0.398649     -3.597933     10.865026
  H       0.702547     -2.626011      9.864693
  H      -0.879792     -1.981819     10.328702
  H      -0.933402     -2.726201      7.949933
  H      -2.066918     -3.620898      8.960471
  H      -0.179242     -6.879401      8.856321
  H      -1.543881     -6.035685      9.629506
  H       0.116892     -5.696949     10.140536
  H       1.557833     -5.500447      7.529327
  H       1.655570     -4.296498      8.829161
  H       1.245791     -3.782664      7.176466
  H      -0.321803     -5.850611      6.351184
  H      -1.035388     -4.246876      6.250943
  H      -3.432770     -5.293297      8.519495
  H      -3.496978     -3.999123      7.313719
  H      -4.527290     -5.439498      7.133926
  H      -3.428321     -7.748416      6.740370
  H      -1.648537     -7.880795      6.760326
  H      -2.508356     -7.354965      8.204363
  N      -4.196794     -3.254136      5.206463
  H      -4.317900     -2.461332      5.839863
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.699880997093
  N      -3.153444     -3.821758      2.528901
  C      -3.380998     -4.562560      1.275614
  C      -2.944943     -5.998137      1.485355
  N      -3.617751     -6.506636      2.696427
  C      -4.965389     -7.034192      2.399960
  C      -5.837699     -6.812633      3.612417
  N      -5.785203     -5.392956      4.012996
  Mo     -3.962345     -4.624418      4.162363
  N      -2.735560     -5.785667      5.184933
  C      -1.871642     -6.638725      4.348273
  C      -2.763948     -7.459796      3.438921
  H      -1.248346     -7.301611      4.958756
  H      -1.181409     -6.017783      3.752228
  H      -3.405768     -8.105907      4.052032
  H      -2.191275     -8.096037      2.743660
  H      -6.865894     -7.110675      3.366867
  H      -5.513234     -7.461440      4.444986
  H      -5.377078     -6.463872      1.556334
  H      -4.918639     -8.098533      2.111711
  H      -2.811282     -4.149630      0.439696
  H      -4.443980     -4.518574      0.979628
  H      -1.858201     -6.023608      1.653758
  H      -3.174780     -6.636158      0.612579
  C       0.837073      0.727393      1.075258
  C      -0.029912     -0.434447      1.575060
  C      -1.149027     -0.901665      0.617211
  C      -2.157422      0.235339      0.374079
  C      -0.541897     -1.271276     -0.751090
  C      -1.857582     -2.222622      1.075877
  C      -2.438384     -2.467231      2.493927
  C      -1.307789     -2.566866      3.533921
  C      -3.426943     -1.355206      2.840762
  C      -6.875737     -2.517800      0.492211
  C      -6.911478     -3.530399      1.638162
  C      -8.276758     -3.775210      2.308514
  C      -8.859771     -2.462535      2.863130
  C      -9.273546     -4.328217      1.273481
  C      -8.178051     -4.881732      3.397003
  C      -7.114530     -4.898032      4.538184
  C      -7.609393     -5.886859      5.618355
  C      -7.019736     -3.537394      5.221424
  C      -0.442264     -2.887965     10.020679
  C      -1.058461     -3.479500      8.752551
  C      -0.409893     -4.780663      8.215497
  C      -0.497935     -5.907510      9.256970
  C       1.079070     -4.515459      7.917378
  C      -1.035121     -5.164794      6.840716
  C      -2.430411     -5.831929      6.663589
  C      -3.542127     -5.134223      7.449140
  C      -2.455118     -7.315753      7.095221
  H       0.237969      1.626048      0.854338
  H       1.573969      1.004436      1.843598
  H       1.398965      0.467269      0.167456
  H       0.622879     -1.296137      1.804925
  H      -0.490641     -0.131878      2.527497
  H      -3.028159     -0.130618     -0.190540
  H      -2.520578      0.688298      1.303863
  H      -1.694100      1.036308     -0.217372
  H       0.240770     -2.037351     -0.645696
  H      -0.099414     -0.393652     -1.239941
  H      -1.317944     -1.668637     -1.423086
  H      -2.682595     -2.331601      0.354656
  H      -1.145291     -3.039832      0.878377
  H      -0.966146     -1.578668      3.857904
  H      -0.449904     -3.111159      3.114382
  H      -1.629414     -3.124417      4.418651
  H      -3.945110     -1.561297      3.789714
  H      -2.895475     -0.398230      2.951440
  H      -4.184605     -1.245848      2.044226
  H      -5.854845     -2.421349      0.095736
  H      -7.521517     -2.819884     -0.342132
  H      -7.189711     -1.515150      0.817740
  H      -6.191847     -3.212283      2.404350
  H      -6.552906     -4.506197      1.270191
  H      -9.183149     -1.809425      2.048483
  H      -9.737753     -2.668904      3.483000
  H      -8.145176     -1.894628      3.467019
  H     -10.225071     -4.590795      1.754019
  H      -8.883313     -5.235610      0.787466
  H      -9.487464     -3.585819      0.495587
  H      -8.110967     -5.844244      2.864067
  H      -9.154060     -4.908572      3.905425
  H      -6.835043     -6.029986      6.384387
  H      -7.883054     -6.868275      5.208656
  H      -8.501267     -5.474289      6.105109
  H      -8.034284     -3.212583      5.478498
  H      -6.443769     -3.606635      6.152322
  H      -6.568451     -2.767898      4.588011
  H      -0.477165     -3.593986     10.863027
  H       0.603361     -2.588929      9.874932
  H      -0.998481     -1.991600     10.326129
  H      -1.013777     -2.725397      7.945645
  H      -2.124177     -3.660387      8.945757
  H      -0.130779     -6.859217      8.845249
  H      -1.527056     -6.061488      9.615798
  H       0.122356     -5.671648     10.132512
  H       1.564119     -5.422259      7.526827
  H       1.621156     -4.216447      8.823868
  H       1.197592     -3.714338      7.169113
  H      -0.309134     -5.825416      6.337885
  H      -1.063163     -4.236677      6.243378
  H      -3.418084     -5.345488      8.522121
  H      -3.530801     -4.046720      7.308809
  H      -4.531461     -5.518265      7.141648
  H      -3.373247     -7.793414      6.724616
  H      -1.589849     -7.887357      6.738074
  H      -2.456370     -7.389146      8.188008
  N      -4.165641     -3.254599      5.204880
  H      -4.278978     -2.456454      5.838018
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.700293611631
  N      -3.140648     -3.848497      2.524015
  C      -3.356844     -4.597136      1.276463
  C      -2.927390     -6.030315      1.501444
  N      -3.609599     -6.529009      2.712235
  C      -4.956717     -7.053260      2.412249
  C      -5.831727     -6.824630      3.622660
  N      -5.774898     -5.403966      4.019024
  Mo     -3.951688     -4.637770      4.163497
  N      -2.736825     -5.798617      5.199467
  C      -1.873718     -6.663253      4.372051
  C      -2.766733     -7.484103      3.464792
  H      -1.257758     -7.326382      4.990296
  H      -1.176608     -6.050259      3.774959
  H      -3.416499     -8.121041      4.080650
  H      -2.196533     -8.129779      2.775274
  H      -6.860007     -7.118955      3.374905
  H      -5.513021     -7.472600      4.459031
  H      -5.362387     -6.483411      1.564580
  H      -4.911921     -8.118844      2.127452
  H      -2.774844     -4.192926      0.444315
  H      -4.414862     -4.552585      0.968964
  H      -1.843201     -6.057027      1.675073
  H      -3.153184     -6.672918      0.633766
  C       0.767101      0.766511      1.054961
  C      -0.085037     -0.403702      1.553531
  C      -1.194056     -0.889018      0.596309
  C      -2.227421      0.230386      0.354383
  C      -0.580291     -1.247560     -0.772394
  C      -1.877231     -2.223661      1.058428
  C      -2.451273     -2.476253      2.479001
  C      -1.313571     -2.549160      3.517100
  C      -3.462076     -1.379307      2.820341
  C      -6.808556     -2.475003      0.518040
  C      -6.859917     -3.498497      1.651568
  C      -8.237522     -3.746819      2.297400
  C      -8.831008     -2.436459      2.850857
  C      -9.217163     -4.287284      1.238041
  C      -8.158677     -4.863360      3.381007
  C      -7.106374     -4.897901      4.535059
  C      -7.622274     -5.887388      5.607500
  C      -7.005010     -3.542324      5.226259
  C      -0.402813     -2.892249     10.022864
  C      -1.027860     -3.480490      8.756053
  C      -0.405942     -4.800685      8.231811
  C      -0.517498     -5.913716      9.283920
  C       1.089004     -4.568684      7.933559
  C      -1.036685     -5.186601      6.858389
  C      -2.439336     -5.838988      6.680433
  C      -3.549224     -5.128858      7.456654
  C      -2.480173     -7.320201      7.117936
  H       0.158862      1.655695      0.826465
  H       1.492942      1.056703      1.825100
  H       1.337827      0.508662      0.154290
  H       0.577716     -1.255988      1.788010
  H      -0.552925     -0.104424      2.502760
  H      -3.093199     -0.153695     -0.206115
  H      -2.598479      0.677368      1.285009
  H      -1.781993      1.041617     -0.240990
  H       0.218724     -2.000009     -0.667598
  H      -0.155743     -0.360453     -1.263972
  H      -1.350306     -1.659648     -1.442061
  H      -2.701891     -2.347580      0.338859
  H      -1.148568     -3.028741      0.861233
  H      -0.979793     -1.550825      3.825146
  H      -0.451234     -3.089329      3.101441
  H      -1.627137     -3.099412      4.412910
  H      -3.977881     -1.590085      3.762381
  H      -2.951255     -0.413890      2.929308
  H      -4.215917     -1.283639      2.025533
  H      -5.780099     -2.369953      0.142277
  H      -7.437910     -2.770157     -0.331903
  H      -7.134393     -1.479096      0.849044
  H      -6.151544     -3.188549      2.433034
  H      -6.494014     -4.469295      1.278477
  H      -9.134393     -1.773028      2.030813
  H      -9.727108     -2.644203      3.451699
  H      -8.126670     -1.877670      3.476701
  H     -10.179952     -4.551274      1.700389
  H      -8.817913     -5.192119      0.751268
  H      -9.415989     -3.536718      0.460363
  H      -8.090752     -5.822656      2.842140
  H      -9.142677     -4.887167      3.878131
  H      -6.857100     -6.042119      6.382243
  H      -7.900287     -6.864185      5.190499
  H      -8.517341     -5.468178      6.087249
  H      -8.020931     -3.207728      5.477543
  H      -6.436546     -3.624222      6.162249
  H      -6.540029     -2.772988      4.598912
  H      -0.462031     -3.588630     10.871913
  H       0.652638     -2.622894      9.881266
  H      -0.937047     -1.977170     10.316615
  H      -0.962313     -2.735138      7.942794
  H      -2.099203     -3.635341      8.945269
  H      -0.167132     -6.875645      8.881965
  H      -1.549574     -6.044644      9.641625
  H       0.105068     -5.680370     10.159178
  H       1.557214     -5.489897      7.555269
  H       1.635030     -4.267252      8.837861
  H       1.224848     -3.780823      7.175347
  H      -0.318991     -5.859396      6.359735
  H      -1.052130     -4.262959      6.255426
  H      -3.441623     -5.339874      8.527585
  H      -3.524694     -4.045218      7.320382
  H      -4.534671     -5.500247      7.138103
  H      -3.400053     -7.792412      6.744236
  H      -1.617671     -7.901657      6.769184
  H      -2.488705     -7.386782      8.210717
  N      -4.154054     -3.267660      5.199359
  H      -4.260518     -2.475044      5.835389
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.700306689945
  N      -3.142574     -3.852041      2.530953
  C      -3.352069     -4.598069      1.279268
  C      -2.924449     -6.031190      1.502560
  N      -3.610616     -6.533992      2.709291
  C      -4.958128     -7.052380      2.402042
  C      -5.834328     -6.831701      3.611430
  N      -5.775160     -5.415353      4.018858
  Mo     -3.950544     -4.652607      4.165004
  N      -2.739854     -5.820441      5.198513
  C      -1.877385     -6.682973      4.370208
  C      -2.770990     -7.496028      3.456994
  H      -1.263894     -7.349657      4.986581
  H      -1.178167     -6.069251      3.777020
  H      -3.422509     -8.135045      4.066917
  H      -2.202048     -8.137525      2.764202
  H      -6.861769     -7.121305      3.357791
  H      -5.519237     -7.486255      4.443446
  H      -5.361031     -6.474633      1.558975
  H      -4.914553     -8.114170      2.108031
  H      -2.764772     -4.194085      0.451153
  H      -4.407113     -4.550173      0.965658
  H      -1.842449     -6.057643      1.681978
  H      -3.145311     -6.670800      0.631750
  C       0.766081      0.761191      1.031621
  C      -0.095260     -0.389885      1.549874
  C      -1.208941     -0.882303      0.597345
  C      -2.237597      0.232566      0.345377
  C      -0.598818     -1.253992     -0.771649
  C      -1.891384     -2.212052      1.065337
  C      -2.463012     -2.473535      2.489610
  C      -1.325551     -2.545136      3.527790
  C      -3.484209     -1.385373      2.842974
  C      -6.760146     -2.473628      0.535982
  C      -6.829500     -3.502671      1.666002
  C      -8.214539     -3.731574      2.308331
  C      -8.789689     -2.413732      2.865516
  C      -9.199692     -4.249593      1.243721
  C      -8.155296     -4.855507      3.387058
  C      -7.103739     -4.912348      4.539835
  C      -7.623205     -5.915243      5.593976
  C      -6.993204     -3.570610      5.251305
  C      -0.423648     -2.861343      9.991908
  C      -1.040937     -3.464918      8.728768
  C      -0.416694     -4.791336      8.224320
  C      -0.535073     -5.890506      9.288541
  C       1.079032     -4.563076      7.931487
  C      -1.041146     -5.194675      6.853614
  C      -2.440327     -5.855131      6.679484
  C      -3.554429     -5.148298      7.452716
  C      -2.473101     -7.333771      7.126189
  H       0.166112      1.646836      0.792342
  H       1.499304      1.059756      1.798296
  H       1.329339      0.484245      0.128184
  H       0.559172     -1.239569      1.793837
  H      -0.556225     -0.072217      2.499345
  H      -3.104186     -0.155975     -0.211221
  H      -2.604338      0.690670      1.272389
  H      -1.792102      1.032573     -0.258820
  H       0.193899     -2.007618     -0.663143
  H      -0.169576     -0.376095     -1.267217
  H      -1.370558     -1.666474     -1.440450
  H      -2.716179     -2.334049      0.347527
  H      -1.162423     -3.015056      0.860888
  H      -0.996327     -1.548840      3.837058
  H      -0.460477     -3.083873      3.114015
  H      -1.641015     -3.092639      4.422671
  H      -3.996976     -1.603843      3.784219
  H      -2.982000     -0.422205      2.957359
  H      -4.239449     -1.287322      2.053862
  H      -5.727937     -2.377301      0.164861
  H      -7.386766     -2.757363     -0.318097
  H      -7.077952     -1.476203      0.869874
  H      -6.118938     -3.207961      2.449743
  H      -6.476231     -4.476442      1.288220
  H      -9.070991     -1.734585      2.043872
  H      -9.701410     -2.608777      3.457738
  H      -8.078337     -1.875045      3.503026
  H     -10.169393     -4.502697      1.702920
  H      -8.811651     -5.156680      0.752329
  H      -9.384949     -3.490123      0.469670
  H      -8.099247     -5.811958      2.843030
  H      -9.141069     -4.869129      3.883276
  H      -6.857233     -6.086841      6.361350
  H      -7.909778     -6.881106      5.161658
  H      -8.512161     -5.500655      6.082576
  H      -8.004564     -3.240755      5.516431
  H      -6.415932     -3.667757      6.178429
  H      -6.534187     -2.792479      4.633588
  H      -0.491266     -3.546223     10.849348
  H       0.633800     -2.596898      9.854761
  H      -0.957188     -1.940915     10.269789
  H      -0.970374     -2.730022      7.907171
  H      -2.113458     -3.617559      8.913260
  H      -0.181616     -6.857056      8.901009
  H      -1.568816     -6.017499      9.639890
  H       0.080779     -5.645445     10.165131
  H       1.549101     -5.489904      7.570044
  H       1.619544     -4.247422      8.834007
  H       1.219214     -3.787213      7.162537
  H      -0.320649     -5.869813      6.363777
  H      -1.058324     -4.277831      6.241415
  H      -3.446314     -5.354000      8.525177
  H      -3.536614     -4.064886      7.311868
  H      -4.537569     -5.527659      7.134236
  H      -3.388591     -7.815154      6.753055
  H      -1.605812     -7.911902      6.785151
  H      -2.484747     -7.392564      8.219364
  N      -4.146531     -3.284259      5.204508
  H      -4.248874     -2.489017      5.837442
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.700542074484
  N      -3.130933     -3.861803      2.527312
  C      -3.341394     -4.611719      1.278129
  C      -2.918486     -6.045678      1.506051
  N      -3.607929     -6.543112      2.713169
  C      -4.957702     -7.055129      2.405316
  C      -5.834059     -6.828307      3.614267
  N      -5.767885     -5.411462      4.020348
  Mo     -3.940252     -4.656441      4.163451
  N      -2.738818     -5.830624      5.201284
  C      -1.878783     -6.700058      4.377382
  C      -2.775238     -7.509063      3.463172
  H      -1.271933     -7.369814      4.997025
  H      -1.173499     -6.091791      3.785186
  H      -3.431930     -8.143426      4.073083
  H      -2.209173     -8.154938      2.771451
  H      -6.862925     -7.112439      3.359100
  H      -5.524154     -7.483970      4.447754
  H      -5.356156     -6.475959      1.561002
  H      -4.919867     -8.118029      2.112120
  H      -2.750698     -4.213093      0.450499
  H      -4.396239     -4.559656      0.963010
  H      -1.836128     -6.074558      1.686610
  H      -3.140266     -6.687340      0.636536
  C       0.716131      0.802135      1.031630
  C      -0.121730     -0.371215      1.544297
  C      -1.218895     -0.884938      0.587572
  C      -2.265209      0.213997      0.327400
  C      -0.593961     -1.249876     -0.773691
  C      -1.883761     -2.224317      1.057130
  C      -2.456681     -2.480545      2.478957
  C      -1.320273     -2.537843      3.518800
  C      -3.479372     -1.393348      2.820240
  C      -6.747311     -2.466485      0.535622
  C      -6.817161     -3.494617      1.667787
  C      -8.203024     -3.721189      2.308640
  C      -8.775037     -2.405297      2.870315
  C      -9.190025     -4.235636      1.243136
  C      -8.145607     -4.844631      3.386166
  C      -7.095241     -4.900231      4.539808
  C      -7.618559     -5.895943      5.601623
  C      -6.980752     -3.552539      5.243888
  C      -0.427290     -2.874738     10.001380
  C      -1.043998     -3.476434      8.736827
  C      -0.418724     -4.801951      8.230001
  C      -0.537265     -5.902669      9.292653
  C       1.077279     -4.574136      7.937162
  C      -1.043387     -5.202762      6.858395
  C      -2.442752     -5.862089      6.683483
  C      -3.558436     -5.153869      7.453433
  C      -2.477281     -7.339684      7.134049
  H       0.095397      1.675755      0.785651
  H       1.434460      1.117386      1.802148
  H       1.294648      0.538216      0.135873
  H       0.551077     -1.209066      1.792840
  H      -0.596220     -0.064591      2.488784
  H      -3.120369     -0.190641     -0.233223
  H      -2.646915      0.667520      1.249809
  H      -1.830027      1.022498     -0.274455
  H       0.211159     -1.990527     -0.658061
  H      -0.177473     -0.364220     -1.269287
  H      -1.353951     -1.677447     -1.444372
  H      -2.703729     -2.361937      0.336906
  H      -1.144004     -3.019572      0.862798
  H      -0.993066     -1.535245      3.816886
  H      -0.454190     -3.078480      3.111258
  H      -1.635408     -3.076834      4.420220
  H      -3.984473     -1.600312      3.769618
  H      -2.978246     -0.422684      2.915442
  H      -4.241752     -1.314011      2.032324
  H      -5.712936     -2.368992      0.169679
  H      -7.369625     -2.752965     -0.323513
  H      -7.069350     -1.468229      0.868115
  H      -6.106359     -3.198434      2.453948
  H      -6.463423     -4.470363      1.290060
  H      -9.055915     -1.724173      2.051736
  H      -9.685471     -2.600827      3.461944
  H      -8.062425     -1.869955      3.510121
  H     -10.158321     -4.490497      1.702434
  H      -8.803021     -5.139964      0.747706
  H      -9.377405     -3.474385      0.472688
  H      -8.091910     -5.801910      2.843097
  H      -9.130906     -4.855125      3.882688
  H      -6.854120     -6.065278      6.373818
  H      -7.905738     -6.865460      5.173978
  H      -8.508433     -5.473872      6.086895
  H      -7.990716     -3.217261      5.510751
  H      -6.400689     -3.646595      6.170909
  H      -6.521928     -2.779297      4.619110
  H      -0.495100     -3.561107     10.857761
  H       0.630357     -2.610055      9.865481
  H      -0.961015     -1.954546     10.280512
  H      -0.974899     -2.740055      7.916250
  H      -2.116476     -3.630711      8.921182
  H      -0.182001     -6.868337      8.904277
  H      -1.571522     -6.030778      9.642879
  H       0.077087     -5.658200     10.170569
  H       1.547489     -5.501101      7.575613
  H       1.617971     -4.258778      8.839664
  H       1.217399     -3.798578      7.167955
  H      -0.323237     -5.877868      6.366812
  H      -1.060365     -4.284706      6.247453
  H      -3.451598     -5.356325      8.526819
  H      -3.541389     -4.070973      7.310436
  H      -4.540870     -5.535059      7.134333
  H      -3.391426     -7.822470      6.758729
  H      -1.608367     -7.919226      6.799063
  H      -2.493502     -7.394772      8.227550
  N      -4.129322     -3.287723      5.203400
  H      -4.224680     -2.494183      5.840207
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.700657072979
  N      -3.110701     -3.875079      2.533038
  C      -3.319673     -4.625886      1.283615
  C      -2.905202     -6.062065      1.514337
  N      -3.602576     -6.555647      2.717977
  C      -4.957929     -7.052676      2.405708
  C      -5.838191     -6.818961      3.611672
  N      -5.758991     -5.403476      4.023306
  Mo     -3.923801     -4.667524      4.167725
  N      -2.732059     -5.853570      5.204571
  C      -1.877649     -6.730740      4.385002
  C      -2.779900     -7.530880      3.466959
  H      -1.281552     -7.407263      5.007712
  H      -1.162724     -6.130468      3.795730
  H      -3.443974     -8.161312      4.073867
  H      -2.217788     -8.180073      2.774237
  H      -6.869563     -7.090453      3.349589
  H      -5.540454     -7.481142      4.444676
  H      -5.346833     -6.467216      1.561115
  H      -4.931084     -8.116107      2.109806
  H      -2.721518     -4.230843      0.458755
  H      -4.373632     -4.565865      0.963893
  H      -1.822714     -6.094918      1.700858
  H      -3.125130     -6.703798      0.643742
  C       0.679345      0.830705      1.020364
  C      -0.140210     -0.354203      1.534610
  C      -1.230219     -0.887398      0.579455
  C      -2.300113      0.193643      0.318740
  C      -0.601274     -1.243131     -0.785345
  C      -1.873440     -2.236389      1.057608
  C      -2.442545     -2.490912      2.481296
  C      -1.305143     -2.538723      3.520898
  C      -3.468691     -1.407033      2.820043
  C      -6.747588     -2.458226      0.522821
  C      -6.814332     -3.490264      1.646401
  C      -8.192129     -3.701421      2.304829
  C      -8.747847     -2.377967      2.865446
  C      -9.194953     -4.215620      1.252880
  C      -8.134965     -4.818602      3.387913
  C      -7.083644     -4.880121      4.541277
  C      -7.615428     -5.872001      5.604705
  C      -6.956351     -3.532845      5.246579
  C      -0.463074     -2.875845     10.006327
  C      -1.074210     -3.488823      8.745019
  C      -0.427369     -4.803077      8.235782
  C      -0.525682     -5.906771      9.298999
  C       1.064358     -4.550760      7.939552
  C      -1.047698     -5.210276      6.864193
  C      -2.438763     -5.885042      6.687178
  C      -3.564783     -5.193536      7.458732
  C      -2.456823     -7.365256      7.131961
  H       0.044228      1.690738      0.763911
  H       1.383429      1.163689      1.793523
  H       1.269772      0.571206      0.132988
  H       0.546920     -1.180323      1.786404
  H      -0.620510     -0.052798      2.478134
  H      -3.152050     -0.227625     -0.237373
  H      -2.687514      0.642615      1.242319
  H      -1.882053      1.009449     -0.290377
  H       0.225187     -1.965719     -0.669307
  H      -0.206910     -0.347605     -1.290640
  H      -1.357719     -1.690421     -1.450690
  H      -2.693607     -2.390910      0.338311
  H      -1.122264     -3.022516      0.869007
  H      -0.975424     -1.531754      3.807028
  H      -0.439815     -3.085053      3.118057
  H      -1.623075     -3.064722      4.430718
  H      -3.964920     -1.607379      3.775812
  H      -2.970113     -0.432741      2.901761
  H      -4.238179     -1.340239      2.037287
  H      -5.719275     -2.369700      0.142829
  H      -7.385366     -2.732591     -0.325730
  H      -7.048543     -1.460817      0.865864
  H      -6.087721     -3.205712      2.420491
  H      -6.482448     -4.466239      1.258193
  H      -9.040391     -1.705672      2.049024
  H      -9.643580     -2.564708      3.472398
  H      -8.025849     -1.838290      3.488877
  H     -10.158419     -4.459920      1.724577
  H      -8.820486     -5.126760      0.758511
  H      -9.386487     -3.458480      0.479339
  H      -8.093229     -5.779868      2.849918
  H      -9.117680     -4.817570      3.888307
  H      -6.852510     -6.047578      6.378880
  H      -7.908515     -6.839943      5.176275
  H      -8.503399     -5.441588      6.089968
  H      -7.964511     -3.183172      5.512683
  H      -6.378608     -3.638160      6.175558
  H      -6.484542     -2.764831      4.621962
  H      -0.513584     -3.563472     10.863092
  H       0.588429     -2.591551      9.865501
  H      -1.012161     -1.966066     10.288044
  H      -1.024070     -2.751180      7.923728
  H      -2.142300     -3.663611      8.935194
  H      -0.153130     -6.866209      8.911035
  H      -1.558100     -6.053019      9.650709
  H       0.084841     -5.651384     10.176774
  H       1.548913     -5.470147      7.577751
  H       1.602509     -4.226804      8.840549
  H       1.189786     -3.773303      7.168699
  H      -0.319479     -5.875689      6.370079
  H      -1.076114     -4.290473      6.254813
  H      -3.457263     -5.401964      8.529091
  H      -3.561022     -4.109853      7.324135
  H      -4.541632     -5.581407      7.136442
  H      -3.362255     -7.856958      6.749389
  H      -1.578405     -7.933565      6.801615
  H      -2.479434     -7.425053      8.224912
  N      -4.094207     -3.294482      5.207973
  H      -4.177941     -2.496831      5.843755
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.700876410363
  N      -3.100475     -3.886286      2.536459
  C      -3.302856     -4.638316      1.286748
  C      -2.894207     -6.074917      1.521706
  N      -3.601278     -6.567264      2.720092
  C      -4.958829     -7.052374      2.399748
  C      -5.843134     -6.816456      3.601980
  N      -5.756149     -5.403640      4.020248
  Mo     -3.916473     -4.679990      4.169078
  N      -2.737568     -5.877227      5.208724
  C      -1.886291     -6.761401      4.394330
  C      -2.790275     -7.551768      3.469646
  H      -1.301018     -7.444153      5.020388
  H      -1.161532     -6.168121      3.809822
  H      -3.462540     -8.178731      4.071274
  H      -2.230187     -8.202962      2.777109
  H      -6.874748     -7.079014      3.332480
  H      -5.554765     -7.483926      4.433952
  H      -5.339046     -6.461807      1.554733
  H      -4.938712     -8.114643      2.100564
  H      -2.696220     -4.246003      0.466355
  H      -4.353988     -4.573831      0.959464
  H      -1.813596     -6.108772      1.717102
  H      -3.107713     -6.716374      0.649816
  C       0.623919      0.872213      1.018162
  C      -0.172033     -0.329103      1.536814
  C      -1.245267     -0.888046      0.578916
  C      -2.328041      0.173750      0.301156
  C      -0.599780     -1.245142     -0.775421
  C      -1.870463     -2.242764      1.061276
  C      -2.441979     -2.496276      2.483153
  C      -1.308109     -2.530905      3.526052
  C      -3.475837     -1.418107      2.815589
  C      -6.715621     -2.463072      0.518964
  C      -6.792659     -3.492990      1.646292
  C      -8.172726     -3.681722      2.308252
  C      -8.707988     -2.350236      2.868827
  C      -9.185860     -4.180783      1.258311
  C      -8.130029     -4.798785      3.391766
  C      -7.076937     -4.876131      4.541408
  C      -7.613054     -5.872858      5.596716
  C      -6.937006     -3.536508      5.256488
  C      -0.463097     -2.867047      9.990061
  C      -1.078199     -3.489180      8.735004
  C      -0.431446     -4.805880      8.231448
  C      -0.529044     -5.902983      9.300423
  C       1.059734     -4.555474      7.931991
  C      -1.054026     -5.221119      6.863195
  C      -2.444111     -5.899046      6.692128
  C      -3.571957     -5.206161      7.459618
  C      -2.459087     -7.375704      7.148710
  H      -0.032360      1.715743      0.751231
  H       1.316464      1.226943      1.793180
  H       1.226527      0.620990      0.134847
  H       0.532576     -1.139983      1.795937
  H      -0.663385     -0.033326      2.476420
  H      -3.167251     -0.265000     -0.259277
  H      -2.730344      0.624528      1.216557
  H      -1.917787      0.990479     -0.309573
  H       0.232704     -1.955064     -0.647229
  H      -0.212972     -0.349116     -1.280091
  H      -1.341316     -1.706587     -1.444839
  H      -2.684101     -2.412927      0.339454
  H      -1.108520     -3.019941      0.880798
  H      -0.981337     -1.519871      3.800430
  H      -0.441092     -3.080661      3.133103
  H      -1.629122     -3.043871      4.441740
  H      -3.963908     -1.612316      3.776486
  H      -2.983811     -0.438613      2.883235
  H      -4.250987     -1.366915      2.037197
  H      -5.685697     -2.388358      0.137947
  H      -7.356670     -2.731094     -0.330793
  H      -7.005485     -1.460445      0.861394
  H      -6.059600     -3.218245      2.419438
  H      -6.474927     -4.474777      1.256534
  H      -8.991272     -1.673593      2.051411
  H      -9.606836     -2.523222      3.477199
  H      -7.976898     -1.822015      3.492203
  H     -10.152371     -4.410821      1.732477
  H      -8.824887     -5.096847      0.763422
  H      -9.368895     -3.421482      0.484342
  H      -8.105840     -5.760661      2.854837
  H      -9.111136     -4.782093      3.895447
  H      -6.848783     -6.061150      6.364954
  H      -7.915198     -6.833389      5.160174
  H      -8.494755     -5.440960      6.089320
  H      -7.940559     -3.182117      5.531536
  H      -6.353743     -3.654722      6.179833
  H      -6.463279     -2.767582      4.635032
  H      -0.509042     -3.549691     10.850893
  H       0.587712     -2.581775      9.843764
  H      -1.012556     -1.956099     10.268631
  H      -1.033355     -2.756753      7.909219
  H      -2.145292     -3.665519      8.930466
  H      -0.154644     -6.863942      8.918314
  H      -1.561106     -6.048392      9.652055
  H       0.079901     -5.641212     10.177503
  H       1.543433     -5.477283      7.574948
  H       1.599140     -4.225812      8.830223
  H       1.184408     -3.783463      7.156191
  H      -0.326875     -5.888422      6.370366
  H      -1.084305     -4.304824      6.249438
  H      -3.461517     -5.403982      8.532983
  H      -3.573850     -4.123503      7.315957
  H      -4.547836     -5.603627      7.141515
  H      -3.360273     -7.875130      6.764745
  H      -1.576148     -7.943670      6.830080
  H      -2.488844     -7.425580      8.242224
  N      -4.077585     -3.307439      5.208584
  H      -4.152217     -2.509354      5.842700
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.701063407279
  N      -3.073650     -3.904363      2.545686
  C      -3.267764     -4.658942      1.294146
  C      -2.873377     -6.099451      1.533655
  N      -3.597562     -6.589802      2.722527
  C      -4.962154     -7.045693      2.390096
  C      -5.849585     -6.802188      3.588112
  N      -5.738877     -5.395496      4.020856
  Mo     -3.886515     -4.706559      4.173723
  N      -2.740348     -5.937940      5.214795
  C      -1.900628     -6.838739      4.407811
  C      -2.813362     -7.599087      3.467040
  H      -1.342635     -7.540162      5.037439
  H      -1.151819     -6.263543      3.835606
  H      -3.504411     -8.217239      4.055901
  H      -2.262220     -8.254207      2.771280
  H      -6.883197     -7.041507      3.305511
  H      -5.581585     -7.481845      4.416405
  H      -5.325575     -6.444871      1.545703
  H      -4.961037     -8.105498      2.083755
  H      -2.646763     -4.274230      0.481929
  H      -4.314097     -4.582626      0.954036
  H      -1.795504     -6.138659      1.745052
  H      -3.077770     -6.739245      0.657175
  C       0.525014      0.945329      1.005582
  C      -0.244544     -0.262530      1.536423
  C      -1.279975     -0.875203      0.572451
  C      -2.388733      0.142850      0.255694
  C      -0.598989     -1.236147     -0.761256
  C      -1.865609     -2.240228      1.065225
  C      -2.436574     -2.501011      2.488057
  C      -1.304959     -2.513047      3.532857
  C      -3.488297     -1.438391      2.821908
  C      -6.669201     -2.490384      0.495489
  C      -6.756095     -3.512169      1.634413
  C      -8.133181     -3.652062      2.314637
  C      -8.618409     -2.302800      2.874003
  C      -9.175684     -4.125462      1.280383
  C      -8.111454     -4.758949      3.406755
  C      -7.050881     -4.849285      4.546202
  C      -7.593441     -5.834886      5.612458
  C      -6.887703     -3.503832      5.251545
  C      -0.504116     -2.859101      9.963808
  C      -1.111292     -3.504236      8.717072
  C      -0.446749     -4.816909      8.226586
  C      -0.537264     -5.905125      9.303561
  C       1.041484     -4.553206      7.929067
  C      -1.063138     -5.250962      6.862577
  C      -2.445533     -5.944720      6.699507
  C      -3.582360     -5.260053      7.462205
  C      -2.443729     -7.415866      7.175392
  H      -0.148829      1.754802      0.699426
  H       1.184053      1.348015      1.786903
  H       1.154727      0.686068      0.144350
  H       0.474636     -1.044338      1.822846
  H      -0.757178      0.042564      2.460515
  H      -3.200333     -0.333181     -0.312692
  H      -2.822835      0.599133      1.152771
  H      -1.994548      0.958376     -0.361696
  H       0.254595     -1.910014     -0.604152
  H      -0.236939     -0.337602     -1.274622
  H      -1.308379     -1.738687     -1.434337
  H      -2.667194     -2.439633      0.340832
  H      -1.080643     -2.996594      0.893630
  H      -0.977857     -1.496952      3.780425
  H      -0.437336     -3.074350      3.157048
  H      -1.633156     -2.992572      4.463252
  H      -3.957520     -1.626713      3.792087
  H      -3.012653     -0.453394      2.868847
  H      -4.274810     -1.410367      2.057653
  H      -5.642045     -2.447447      0.100575
  H      -7.327765     -2.746534     -0.348559
  H      -6.929191     -1.475236      0.837001
  H      -6.003302     -3.255579      2.399382
  H      -6.471797     -4.507820      1.242173
  H      -8.885717     -1.619460      2.054231
  H      -9.519972     -2.443289      3.491506
  H      -7.863113     -1.799347      3.491635
  H     -10.141983     -4.325370      1.768374
  H      -8.847029     -5.051662      0.784881
  H      -9.349390     -3.366336      0.505528
  H      -8.124412     -5.727729      2.881332
  H      -9.084550     -4.705318      3.922979
  H      -6.825921     -6.032188      6.377468
  H      -7.910143     -6.794773      5.179479
  H      -8.465471     -5.386137      6.111952
  H      -7.880260     -3.134481      5.542723
  H      -6.288241     -3.624311      6.165271
  H      -6.417606     -2.746953      4.614192
  H      -0.536456     -3.534374     10.830767
  H       0.541535     -2.557308      9.812640
  H      -1.067609     -1.954554     10.234732
  H      -1.080256     -2.779767      7.884437
  H      -2.175047     -3.696969      8.916132
  H      -0.146320     -6.864138      8.933532
  H      -1.569018     -6.061065      9.648394
  H       0.060023     -5.626235     10.182927
  H       1.534845     -5.473081      7.580455
  H       1.575316     -4.210848      8.824989
  H       1.160137     -3.787234      7.147296
  H      -0.331470     -5.916230      6.374343
  H      -1.102006     -4.340727      6.241038
  H      -3.466575     -5.443896      8.539023
  H      -3.601795     -4.179037      7.307847
  H      -4.553275     -5.677802      7.149690
  H      -3.329432     -7.936948      6.782485
  H      -1.545164     -7.973862      6.884081
  H      -2.493810     -7.450357      8.269309
  N      -4.016719     -3.336349      5.219733
  H      -4.064949     -2.536120      5.854327
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.701287568806
  N      -3.053896     -3.933301      2.552136
  C      -3.237343     -4.689656      1.300601
  C      -2.857544     -6.130812      1.547317
  N      -3.597907     -6.614474      2.727680
  C      -4.967263     -7.048520      2.383706
  C      -5.861693     -6.797473      3.575032
  N      -5.733147     -5.395755      4.019610
  Mo     -3.872330     -4.734735      4.179949
  N      -2.741736     -5.981112      5.220234
  C      -1.911327     -6.893250      4.418051
  C      -2.831573     -7.638357      3.471492
  H      -1.368942     -7.603813      5.050997
  H      -1.149469     -6.331551      3.850125
  H      -3.534194     -8.248689      4.054639
  H      -2.286880     -8.298358      2.775359
  H      -6.896376     -7.018668      3.281448
  H      -5.611757     -7.486370      4.401333
  H      -5.315848     -6.440281      1.538205
  H      -4.978577     -8.107188      2.073516
  H      -2.599395     -4.313281      0.497317
  H      -4.277536     -4.604164      0.944609
  H      -1.783035     -6.176469      1.772157
  H      -3.054782     -6.770389      0.669703
  C       0.426915      0.997563      0.980848
  C      -0.306219     -0.231521      1.521715
  C      -1.317265     -0.886378      0.557918
  C      -2.453872      0.094477      0.218931
  C      -0.614877     -1.242016     -0.766988
  C      -1.866571     -2.262122      1.064388
  C      -2.436885     -2.520326      2.486794
  C      -1.307711     -2.505782      3.533185
  C      -3.503030     -1.470203      2.809646
  C      -6.577382     -2.467688      0.521044
  C      -6.699617     -3.495138      1.650284
  C      -8.082274     -3.597591      2.329067
  C      -8.529689     -2.236126      2.890366
  C      -9.138108     -4.036925      1.293676
  C      -8.094346     -4.710262      3.415881
  C      -7.034883     -4.839033      4.550737
  C      -7.593152     -5.836397      5.592813
  C      -6.844259     -3.514695      5.281658
  C      -0.564787     -2.846112      9.953685
  C      -1.158700     -3.508442      8.710220
  C      -0.466456     -4.808022      8.223615
  C      -0.531514     -5.894686      9.305402
  C       1.015235     -4.513034      7.922097
  C      -1.076514     -5.258137      6.862508
  C      -2.444331     -5.980664      6.704338
  C      -3.596652     -5.321722      7.467530
  C      -2.409515     -7.451193      7.182710
  H      -0.274446      1.779894      0.658461
  H       1.065913      1.431830      1.762807
  H       1.073960      0.750723      0.126959
  H       0.438301     -0.987958      1.818669
  H      -0.833854      0.064894      2.441185
  H      -3.246430     -0.411332     -0.351109
  H      -2.910210      0.548908      1.105906
  H      -2.077868      0.913912     -0.405482
  H       0.263082     -1.881514     -0.593151
  H      -0.281844     -0.337613     -1.293164
  H      -1.302157     -1.780795     -1.436828
  H      -2.658424     -2.493939      0.338201
  H      -1.061145     -2.999046      0.907505
  H      -0.979903     -1.482475      3.753053
  H      -0.440071     -3.076984      3.173642
  H      -1.639874     -2.957876      4.476593
  H      -3.960185     -1.649615      3.784974
  H      -3.043464     -0.476561      2.836553
  H      -4.294554     -1.467866      2.052179
  H      -5.547915     -2.454730      0.126303
  H      -7.243330     -2.693436     -0.323704
  H      -6.805355     -1.449199      0.870495
  H      -5.940747     -3.271010      2.416782
  H      -6.444693     -4.494172      1.249686
  H      -8.780726     -1.544483      2.072462
  H      -9.433805     -2.354196      3.509203
  H      -7.760235     -1.753818      3.506889
  H     -10.110820     -4.209832      1.780877
  H      -8.835461     -4.970935      0.796426
  H      -9.289562     -3.271269      0.520399
  H      -8.138237     -5.674658      2.886137
  H      -9.065218     -4.631254      3.933278
  H      -6.827000     -6.063458      6.346100
  H      -7.929269     -6.777405      5.139970
  H      -8.453231     -5.387570      6.104376
  H      -7.827634     -3.134638      5.583262
  H      -6.243663     -3.665591      6.187162
  H      -6.361149     -2.754897      4.659241
  H      -0.581044     -3.519059     10.823015
  H       0.473279     -2.521728      9.799983
  H      -1.147359     -1.953568     10.222207
  H      -1.143954     -2.785836      7.875093
  H      -2.217430     -3.724226      8.910805
  H      -0.118173     -6.846080      8.939816
  H      -1.559908     -6.073284      9.651579
  H       0.059327     -5.598343     10.183527
  H       1.527147     -5.423004      7.574613
  H       1.544351     -4.157757      8.815793
  H       1.115704     -3.746169      7.137706
  H      -0.333211     -5.910103      6.373131
  H      -1.135384     -4.349960      6.238273
  H      -3.476767     -5.505720      8.542858
  H      -3.642000     -4.240528      7.315268
  H      -4.557681     -5.759837      7.154890
  H      -3.275377     -7.995772      6.780006
  H      -1.492929     -7.985638      6.905512
  H      -2.472916     -7.486317      8.275430
  N      -3.977637     -3.363018      5.226688
  H      -4.007804     -2.557835      5.856453
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.701466578571
  N      -3.034883     -3.945744      2.571596
  C      -3.205870     -4.701599      1.319390
  C      -2.841208     -6.145853      1.571270
  N      -3.599634     -6.626247      2.740866
  C      -4.971088     -7.043772      2.385234
  C      -5.874257     -6.783684      3.568411
  N      -5.734140     -5.384473      4.017772
  Mo     -3.864940     -4.748072      4.196504
  N      -2.749390     -6.007643      5.237697
  C      -1.927849     -6.932110      4.440293
  C      -2.851943     -7.662386      3.486923
  H      -1.401899     -7.652040      5.076279
  H      -1.152401     -6.383897      3.877969
  H      -3.566515     -8.265090      4.063805
  H      -2.310690     -8.327839      2.793123
  H      -6.908965     -6.992506      3.265380
  H      -5.639407     -7.477124      4.395778
  H      -5.306305     -6.434118      1.534789
  H      -4.991164     -8.103040      2.077401
  H      -2.551477     -4.329137      0.525772
  H      -4.240330     -4.610120      0.946107
  H      -1.770332     -6.199116      1.811016
  H      -3.030717     -6.783201      0.691118
  C       0.366082      1.049063      0.990711
  C      -0.340134     -0.197336      1.538741
  C      -1.333781     -0.880122      0.573104
  C      -2.486727      0.075758      0.214963
  C      -0.611657     -1.231352     -0.743583
  C      -1.861036     -2.262873      1.085082
  C      -2.431382     -2.525588      2.506872
  C      -1.303674     -2.500205      3.552682
  C      -3.509257     -1.485670      2.829935
  C      -6.588477     -2.488503      0.465388
  C      -6.709932     -3.512373      1.593120
  C      -8.079578     -3.588335      2.296528
  C      -8.498263     -2.208825      2.841499
  C      -9.156676     -4.028803      1.284490
  C      -8.093972     -4.686567      3.400548
  C      -7.034607     -4.815805      4.539347
  C      -7.602309     -5.805869      5.582891
  C      -6.838647     -3.491089      5.266320
  C      -0.516690     -2.852586      9.950954
  C      -1.133241     -3.514554      8.716722
  C      -0.451190     -4.816467      8.219693
  C      -0.502131     -5.901060      9.303581
  C       1.027707     -4.523396      7.899062
  C      -1.078930     -5.268337      6.865498
  C      -2.446028     -5.995965      6.720535
  C      -3.600034     -5.337235      7.480717
  C      -2.402103     -7.462504      7.209187
  H      -0.356335      1.814246      0.662331
  H       0.995404      1.501476      1.772562
  H       1.022349      0.815123      0.137228
  H       0.423577     -0.936515      1.840993
  H      -0.878209      0.090514      2.456309
  H      -3.262779     -0.448565     -0.361841
  H      -2.963722      0.526384      1.093119
  H      -2.118282      0.898964     -0.410304
  H       0.276531     -1.850947     -0.556627
  H      -0.291845     -0.326204     -1.271121
  H      -1.278681     -1.788492     -1.416752
  H      -2.646464     -2.512335      0.357436
  H      -1.042892     -2.987314      0.934655
  H      -0.968470     -1.475527      3.751509
  H      -0.439972     -3.083686      3.203726
  H      -1.639998     -2.929807      4.504314
  H      -3.956666     -1.667384      3.810970
  H      -3.061231     -0.485945      2.849034
  H      -4.306987     -1.494078      2.077137
  H      -5.573684     -2.501541      0.040948
  H      -7.285154     -2.693689     -0.355347
  H      -6.775120     -1.467436      0.820743
  H      -5.934671     -3.302277      2.343253
  H      -6.482907     -4.514267      1.191043
  H      -8.758801     -1.530600      2.017378
  H      -9.387681     -2.303754      3.480965
  H      -7.712268     -1.722998      3.430923
  H     -10.124905     -4.171791      1.788650
  H      -8.879487     -4.980905      0.802593
  H      -9.303779     -3.275610      0.496423
  H      -8.151164     -5.657676      2.883007
  H      -9.062127     -4.589829      3.919942
  H      -6.839436     -6.034424      6.341516
  H      -7.939400     -6.746293      5.130612
  H      -8.464125     -5.351827      6.088944
  H      -7.822740     -3.096080      5.552459
  H      -6.251957     -3.645579      6.181973
  H      -6.335484     -2.741417      4.645940
  H      -0.517473     -3.526306     10.819684
  H       0.519163     -2.527754      9.778758
  H      -1.095166     -1.959324     10.231206
  H      -1.127614     -2.792473      7.881362
  H      -2.189883     -3.726997      8.933065
  H      -0.094672     -6.852630      8.932810
  H      -1.525465     -6.078892      9.664151
  H       0.101287     -5.603625     10.173594
  H       1.532619     -5.432628      7.538805
  H       1.570215     -4.172846      8.788120
  H       1.119537     -3.753070      7.117659
  H      -0.340579     -5.919906      6.367721
  H      -1.145974     -4.361966      6.240609
  H      -3.482716     -5.514660      8.555273
  H      -3.650339     -4.258574      7.325014
  H      -4.555603     -5.781334      7.168716
  H      -3.256701     -8.020528      6.800138
  H      -1.476179     -7.987909      6.946880
  H      -2.478752     -7.490532      8.300761
  N      -3.957566     -3.376843      5.243467
  H      -3.976508     -2.570298      5.870715
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.701758244571
  N      -3.014989     -3.963933      2.579475
  C      -3.176930     -4.722187      1.328007
  C      -2.830471     -6.170074      1.585477
  N      -3.603201     -6.642500      2.748777
  C      -4.978534     -7.041887      2.386342
  C      -5.883244     -6.771770      3.566358
  N      -5.725698     -5.375727      4.020488
  Mo     -3.847848     -4.766392      4.205972
  N      -2.749086     -6.041545      5.247830
  C      -1.940539     -6.979504      4.451772
  C      -2.874315     -7.692075      3.494999
  H      -1.430970     -7.710452      5.088578
  H      -1.152160     -6.445989      3.892921
  H      -3.600514     -8.283554      4.069358
  H      -2.342380     -8.365652      2.801443
  H      -6.919639     -6.967183      3.259510
  H      -5.660412     -7.469863      4.392858
  H      -5.303058     -6.430024      1.533613
  H      -5.010536     -8.101287      2.079734
  H      -2.506165     -4.359380      0.543534
  H      -4.204752     -4.622456      0.937257
  H      -1.762028     -6.234976      1.835003
  H      -3.018824     -6.806297      0.703753
  C       0.293842      1.087306      0.982091
  C      -0.397315     -0.163148      1.532816
  C      -1.365538     -0.878480      0.563870
  C      -2.542746      0.043543      0.186750
  C      -0.621565     -1.220874     -0.745140
  C      -1.863538     -2.269776      1.083347
  C      -2.430022     -2.535443      2.506975
  C      -1.300053     -2.490648      3.548957
  C      -3.521038     -1.508174      2.828350
  C      -6.544015     -2.502831      0.440567
  C      -6.682593     -3.517545      1.576235
  C      -8.047592     -3.557130      2.292046
  C      -8.424503     -2.163818      2.831905
  C      -9.144979     -3.976973      1.295115
  C      -8.079029     -4.648083      3.403276
  C      -7.019098     -4.790592      4.540157
  C      -7.600302     -5.771966      5.584772
  C      -6.807294     -3.466987      5.264257
  C      -0.564069     -2.873446      9.968144
  C      -1.165880     -3.536195      8.727698
  C      -0.456509     -4.818264      8.219020
  C      -0.477651     -5.912695      9.295281
  C       1.013998     -4.489707      7.894037
  C      -1.082658     -5.272268      6.866129
  C      -2.437626     -6.022767      6.729237
  C      -3.599924     -5.383018      7.495501
  C      -2.363115     -7.487212      7.221704
  H      -0.432458      1.835505      0.633925
  H       0.900109      1.560506      1.767312
  H       0.966062      0.852529      0.145129
  H       0.373155     -0.884810      1.852218
  H      -0.950429      0.127607      2.439279
  H      -3.298045     -0.506110     -0.395925
  H      -3.044911      0.484649      1.057126
  H      -2.189277      0.874927     -0.440577
  H       0.286953     -1.809120     -0.543888
  H      -0.327656     -0.311147     -1.283046
  H      -1.265623     -1.808081     -1.416565
  H      -2.641860     -2.542103      0.355395
  H      -1.028940     -2.977264      0.939832
  H      -0.956388     -1.463954      3.719131
  H      -0.441138     -3.088628      3.211712
  H      -1.638040     -2.891764      4.512235
  H      -3.958942     -1.689830      3.813500
  H      -3.088672     -0.501726      2.838398
  H      -4.322141     -1.531446      2.080068
  H      -5.534505     -2.548439      0.004492
  H      -7.256727     -2.691253     -0.372631
  H      -6.698480     -1.473350      0.792018
  H      -5.899157     -3.321544      2.321475
  H      -6.480015     -4.528000      1.180589
  H      -8.680857     -1.485434      2.008135
  H      -9.305458     -2.233463      3.484764
  H      -7.617785     -1.692653      3.403993
  H     -10.112492     -4.086423      1.809303
  H      -8.900956     -4.941851      0.821120
  H      -9.276458     -3.227595      0.500798
  H      -8.157059     -5.620605      2.891854
  H      -9.043106     -4.529223      3.925369
  H      -6.840490     -6.009231      6.343112
  H      -7.948732     -6.708718      5.133831
  H      -8.457107     -5.307613      6.089964
  H      -7.787913     -3.054340      5.540922
  H      -6.230386     -3.626648      6.185383
  H      -6.285996     -2.727884      4.644672
  H      -0.548931     -3.555535     10.830244
  H       0.463439     -2.523619      9.797908
  H      -1.162189     -1.996825     10.257080
  H      -1.173087     -2.805867      7.899102
  H      -2.217908     -3.772548      8.940442
  H      -0.049969     -6.852117      8.915934
  H      -1.495394     -6.116922      9.658634
  H       0.122771     -5.608149     10.164383
  H       1.536521     -5.383199      7.520231
  H       1.553538     -4.139201      8.784340
  H       1.085005     -3.707247      7.121946
  H      -0.336699     -5.909279      6.360165
  H      -1.170183     -4.364040      6.245780
  H      -3.472926     -5.556410      8.571862
  H      -3.671833     -4.304894      7.336300
  H      -4.550942     -5.846445      7.189663
  H      -3.198454     -8.067945      6.803949
  H      -1.419969     -7.987786      6.971137
  H      -2.451965     -7.516147      8.312619
  N      -3.924124     -3.394354      5.252678
  H      -3.927681     -2.587633      5.879248
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.702001664456
  N      -2.999713     -3.979572      2.585202
  C      -3.148252     -4.740784      1.333852
  C      -2.823288     -6.192750      1.595971
  N      -3.611986     -6.655765      2.751901
  C      -4.993194     -7.028886      2.383340
  C      -5.895635     -6.746707      3.562663
  N      -5.710561     -5.356462      4.024919
  Mo     -3.822103     -4.788651      4.216376
  N      -2.746238     -6.089832      5.253620
  C      -1.957663     -7.042638      4.454975
  C      -2.906913     -7.724830      3.492732
  H      -1.472190     -7.791995      5.088647
  H      -1.151768     -6.527565      3.903873
  H      -3.646491     -8.302648      4.062681
  H      -2.390229     -8.405963      2.795670
  H      -6.934982     -6.921824      3.253644
  H      -5.688477     -7.452210      4.386451
  H      -5.305815     -6.411744      1.530719
  H      -5.043227     -8.087289      2.075541
  H      -2.458601     -4.389927      0.561333
  H      -4.166569     -4.632059      0.919944
  H      -1.758633     -6.272588      1.857547
  H      -3.010386     -6.826778      0.711016
  C       0.198669      1.137679      0.983630
  C      -0.467314     -0.124228      1.534630
  C      -1.394670     -0.879153      0.555895
  C      -2.589013      0.002289      0.143606
  C      -0.612552     -1.213293     -0.734545
  C      -1.865642     -2.276779      1.077908
  C      -2.432988     -2.543929      2.501802
  C      -1.301892     -2.475548      3.539459
  C      -3.538808     -1.531756      2.819211
  C      -6.492266     -2.558524      0.405811
  C      -6.656863     -3.555439      1.553837
  C      -8.009091     -3.526951      2.296451
  C      -8.310686     -2.108598      2.820337
  C      -9.145389     -3.915750      1.332492
  C      -8.057636     -4.597431      3.425533
  C      -6.988211     -4.746055      4.551556
  C      -7.578464     -5.705395      5.614119
  C      -6.750428     -3.413719      5.257436
  C      -0.657213     -2.900562      9.988415
  C      -1.233779     -3.569212      8.740257
  C      -0.475907     -4.815091      8.215350
  C      -0.441714     -5.921591      9.280877
  C       0.976718     -4.420792      7.883983
  C      -1.094335     -5.277615      6.864125
  C      -2.424541     -6.070624      6.733225
  C      -3.604400     -5.472552      7.510382
  C      -2.296599     -7.535130      7.217578
  H      -0.539312      1.864070      0.616691
  H       0.777713      1.633267      1.774377
  H       0.891422      0.912098      0.161685
  H       0.315704     -0.820655      1.876096
  H      -1.044917      0.163269      2.426927
  H      -3.305265     -0.573206     -0.460012
  H      -3.133973      0.427207      0.997005
  H      -2.243500      0.842691     -0.473209
  H       0.316502     -1.760008     -0.506502
  H      -0.347130     -0.301290     -1.286417
  H      -1.220200     -1.840276     -1.406517
  H      -2.629490     -2.572037      0.345181
  H      -1.014662     -2.965536      0.944638
  H      -0.942596     -1.448847      3.668145
  H      -0.452176     -3.098192      3.222906
  H      -1.645393     -2.833156      4.517451
  H      -3.971203     -1.717186      3.804451
  H      -3.127773     -0.517282      2.826671
  H      -4.337946     -1.569519      2.071835
  H      -5.498689     -2.663323     -0.057129
  H      -7.237971     -2.711117     -0.386397
  H      -6.581378     -1.518716      0.751818
  H      -5.855445     -3.385490      2.285894
  H      -6.502370     -4.579669      1.170246
  H      -8.555548     -1.431224      1.989451
  H      -9.180014     -2.126312      3.496784
  H      -7.465566     -1.666059      3.361371
  H     -10.107057     -3.963832      1.867426
  H      -8.962477     -4.902756      0.877656
  H      -9.254063     -3.179239      0.523487
  H      -8.166807     -5.575859      2.930214
  H      -9.011240     -4.444895      3.957154
  H      -6.817594     -5.944592      6.371249
  H      -7.944826     -6.645161      5.178036
  H      -8.425713     -5.220664      6.119362
  H      -7.721760     -2.980491      5.528335
  H      -6.176268     -3.564234      6.180593
  H      -6.218471     -2.692305      4.628067
  H      -0.613100     -3.592561     10.841522
  H       0.354349     -2.508086      9.819841
  H      -1.288814     -2.053619     10.289523
  H      -1.265820     -2.828565      7.920881
  H      -2.275995     -3.847159      8.948433
  H       0.021842     -6.838698      8.888955
  H      -1.447066     -6.173180      9.649852
  H       0.153439     -5.600635     10.146997
  H       1.532003     -5.284812      7.490270
  H       1.509108     -4.065202      8.775990
  H       1.008651     -3.620706      7.126299
  H      -0.332139     -5.886750      6.348232
  H      -1.217112     -4.368109      6.251027
  H      -3.472139     -5.657747      8.582234
  H      -3.710550     -4.395670      7.365059
  H      -4.541617     -5.955889      7.200311
  H      -3.096791     -8.148882      6.779111
  H      -1.324919     -7.988854      6.982630
  H      -2.406684     -7.577742      8.306363
  N      -3.866432     -3.418604      5.273098
  H      -3.844842     -2.605370      5.896607
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.702144562980
  N      -2.985243     -3.993371      2.596059
  C      -3.123346     -4.754793      1.344026
  C      -2.812033     -6.208619      1.608477
  N      -3.613025     -6.667424      2.757170
  C      -4.994552     -7.027059      2.377687
  C      -5.901922     -6.741979      3.552358
  N      -5.707894     -5.355721      4.020511
  Mo     -3.815298     -4.804347      4.224554
  N      -2.753465     -6.115434      5.263800
  C      -1.970669     -7.074190      4.466789
  C      -2.921938     -7.744712      3.499410
  H      -1.495638     -7.830046      5.100460
  H      -1.157382     -6.565069      3.920933
  H      -3.669301     -8.316163      4.065584
  H      -2.409276     -8.429820      2.803353
  H      -6.941009     -6.907305      3.237585
  H      -5.705121     -7.452645      4.374599
  H      -5.295806     -6.403273      1.525493
  H      -5.051548     -8.083785      2.066162
  H      -2.420152     -4.410235      0.581101
  H      -4.134718     -4.639447      0.914643
  H      -1.750365     -6.297489      1.878006
  H      -2.997447     -6.839691      0.721518
  C       0.162595      1.158277      0.988358
  C      -0.494202     -0.105957      1.542651
  C      -1.408108     -0.876731      0.563315
  C      -2.613816     -0.012273      0.144233
  C      -0.615606     -1.203273     -0.723476
  C      -1.864545     -2.279979      1.087032
  C      -2.431814     -2.552042      2.510600
  C      -1.302966     -2.470767      3.548607
  C      -3.548769     -1.551114      2.823965
  C      -6.479397     -2.566670      0.385751
  C      -6.648902     -3.556197      1.539926
  C      -7.995887     -3.508858      2.290458
  C      -8.277021     -2.087551      2.813995
  C      -9.143001     -3.884076      1.333707
  C      -8.050019     -4.578062      3.418870
  C      -6.982013     -4.737283      4.545401
  C      -7.579647     -5.695833      5.602840
  C      -6.736633     -3.410511      5.256688
  C      -0.653044     -2.896690      9.979127
  C      -1.235971     -3.570279      8.735751
  C      -0.474755     -4.812624      8.206179
  C      -0.420198     -5.915083      9.274440
  C       0.971754     -4.407811      7.858611
  C      -1.101711     -5.285261      6.862068
  C      -2.428382     -6.086394      6.742986
  C      -3.610317     -5.485928      7.513185
  C      -2.292870     -7.544981      7.241820
  H      -0.578061      1.875790      0.614232
  H       0.733494      1.663221      1.779574
  H       0.860650      0.934235      0.171689
  H       0.293685     -0.790726      1.893134
  H      -1.079476      0.181384      2.430261
  H      -3.317876     -0.597908     -0.465480
  H      -3.171537      0.400524      0.996087
  H      -2.277162      0.835275     -0.469328
  H       0.322115     -1.733962     -0.489569
  H      -0.363373     -0.289394     -1.280411
  H      -1.211649     -1.843256     -1.394344
  H      -2.624247     -2.583031      0.353193
  H      -1.005372     -2.959897      0.955274
  H      -0.939580     -1.443905      3.659166
  H      -0.456701     -3.103214      3.244447
  H      -1.648988     -2.810843      4.530769
  H      -3.978221     -1.738865      3.811197
  H      -3.149524     -0.530235      2.826297
  H      -4.348951     -1.601949      2.075899
  H      -5.493287     -2.691074     -0.087371
  H      -7.236391     -2.708198     -0.398293
  H      -6.545891     -1.523176      0.728498
  H      -5.841250     -3.391531      2.267632
  H      -6.508715     -4.584685      1.161238
  H      -8.521995     -1.410881      1.983669
  H      -9.139103     -2.092820      3.497974
  H      -7.421311     -1.653124      3.345443
  H     -10.102018     -3.916213      1.872597
  H      -8.978296     -4.873864      0.881236
  H      -9.245019     -3.149589      0.523709
  H      -8.165363     -5.554437      2.922589
  H      -9.002971     -4.420660      3.949971
  H      -6.821771     -5.939392      6.361446
  H      -7.949626     -6.632151      5.163919
  H      -8.426219     -5.209132      6.106138
  H      -7.705807     -2.971479      5.522906
  H      -6.169238     -3.567513      6.182215
  H      -6.195714     -2.690664      4.634391
  H      -0.601256     -3.586596     10.833472
  H       0.356693     -2.501567      9.802770
  H      -1.285860     -2.050953     10.283328
  H      -1.277468     -2.831365      7.915211
  H      -2.275664     -3.852370      8.951973
  H       0.046212     -6.829206      8.879370
  H      -1.419040     -6.174576      9.654915
  H       0.182278     -5.586515     10.132948
  H       1.529606     -5.268356      7.460569
  H       1.510502     -4.045302      8.744852
  H       0.989707     -3.609391      7.099156
  H      -0.340705     -5.893394      6.344054
  H      -1.233054     -4.380500      6.245389
  H      -3.474770     -5.650984      8.590053
  H      -3.726069     -4.411472      7.348679
  H      -4.543505     -5.987247      7.210841
  H      -3.085442     -8.171386      6.805323
  H      -1.315847     -7.991333      7.015757
  H      -2.409377     -7.577121      8.330593
  N      -3.855850     -3.439255      5.284682
  H      -3.827939     -2.629789      5.910931
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.702270124646
  N      -2.978042     -3.999346      2.599283
  C      -3.116168     -4.760196      1.346119
  C      -2.814003     -6.216670      1.608312
  N      -3.615845     -6.671917      2.757988
  C      -4.998829     -7.025494      2.378416
  C      -5.903510     -6.738344      3.555212
  N      -5.704214     -5.352438      4.021668
  Mo     -3.809405     -4.809720      4.227467
  N      -2.751894     -6.126050      5.265464
  C      -1.972921     -7.085720      4.465866
  C      -2.928084     -7.751844      3.499233
  H      -1.499850     -7.844946      5.097429
  H      -1.158571     -6.576513      3.920979
  H      -3.676697     -8.320344      4.067486
  H      -2.419917     -8.439684      2.801957
  H      -6.943822     -6.900972      3.243373
  H      -5.707325     -7.450140      4.376966
  H      -5.296475     -6.396270      1.529138
  H      -5.061043     -8.081313      2.063765
  H      -2.407850     -4.419442      0.586482
  H      -4.125228     -4.637770      0.911560
  H      -1.751531     -6.314396      1.874231
  H      -3.006956     -6.844919      0.720414
  C       0.161728      1.158751      0.985019
  C      -0.487292     -0.111356      1.540332
  C      -1.403301     -0.881041      0.562350
  C      -2.607552     -0.013166      0.148296
  C      -0.613341     -1.208216     -0.724410
  C      -1.863113     -2.285294      1.085222
  C      -2.426064     -2.558504      2.511820
  C      -1.294278     -2.475652      3.547642
  C      -3.543918     -1.560845      2.828091
  C      -6.488307     -2.566681      0.378395
  C      -6.652214     -3.549490      1.537276
  C      -7.996164     -3.498370      2.291785
  C      -8.278159     -2.077664      2.812593
  C      -9.145897     -3.876015      1.337016
  C      -8.045077     -4.566088      3.420461
  C      -6.976248     -4.727181      4.546631
  C      -7.574749     -5.682726      5.605603
  C      -6.725986     -3.400939      5.256524
  C      -0.687351     -2.905001      9.992704
  C      -1.264217     -3.580454      8.747565
  C      -0.480836     -4.802633      8.202774
  C      -0.391350     -5.911775      9.262139
  C       0.953240     -4.364150      7.843306
  C      -1.107690     -5.280028      6.861285
  C      -2.424892     -6.097126      6.744826
  C      -3.612844     -5.510458      7.516475
  C      -2.271575     -7.554157      7.241963
  H      -0.586057      1.877279      0.621285
  H       0.741184      1.659214      1.774455
  H       0.853538      0.942890      0.158998
  H       0.307887     -0.792037      1.887388
  H      -1.071520      0.169386      2.432141
  H      -3.311881     -0.594299     -0.467119
  H      -3.164438      0.390338      1.004776
  H      -2.271064      0.839378     -0.458140
  H       0.316498     -1.747742     -0.493436
  H      -0.352840     -0.296746     -1.273889
  H      -1.212089     -1.838220     -1.398995
  H      -2.628376     -2.582089      0.352901
  H      -1.006479     -2.967674      0.947815
  H      -0.922714     -1.450347      3.649058
  H      -0.454336     -3.118651      3.247093
  H      -1.640220     -2.807267      4.532922
  H      -3.979054     -1.755801      3.812437
  H      -3.145548     -0.540316      2.839432
  H      -4.339941     -1.608987      2.075127
  H      -5.506697     -2.698729     -0.101307
  H      -7.252858     -2.706259     -0.399728
  H      -6.545440     -1.521939      0.718370
  H      -5.840504     -3.380620      2.261190
  H      -6.515148     -4.579036      1.162870
  H      -8.528928     -1.407009      1.979888
  H      -9.135416     -2.079654      3.500544
  H      -7.420365     -1.639562      3.338756
  H     -10.104633     -3.902033      1.875755
  H      -8.984018     -4.868420      0.890089
  H      -9.247136     -3.147065      0.522113
  H      -8.157608     -5.542346      2.923889
  H      -8.998720     -4.412623      3.951870
  H      -6.817667     -5.923204      6.365580
  H      -7.945290     -6.619837      5.169893
  H      -8.421383     -5.194284      6.106279
  H      -7.695336     -2.954697      5.515230
  H      -6.166635     -3.560414      6.187161
  H      -6.175706     -2.684270      4.637232
  H      -0.620341     -3.599131     10.842695
  H       0.314787     -2.492468      9.814609
  H      -1.333063     -2.072315     10.305252
  H      -1.327495     -2.836513      7.932360
  H      -2.296448     -3.884232      8.968926
  H       0.090225     -6.812798      8.854666
  H      -1.380400     -6.196134      9.651252
  H       0.213616     -5.577009     10.116116
  H       1.526867     -5.210120      7.436130
  H       1.492034     -3.993906      8.725884
  H       0.945414     -3.562187      7.087369
  H      -0.340343     -5.876837      6.338527
  H      -1.254033     -4.375060      6.248266
  H      -3.471610     -5.670521      8.594161
  H      -3.742790     -4.437687      7.347092
  H      -4.540878     -6.025313      7.217167
  H      -3.061934     -8.188170      6.811586
  H      -1.291710     -7.989591      7.005729
  H      -2.379476     -7.587777      8.332609
  N      -3.849661     -3.447472      5.290115
  H      -3.820201     -2.642951      5.921313
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.702373284934
  N      -2.979142     -4.005182      2.608258
  C      -3.110567     -4.761969      1.351083
  C      -2.818435     -6.221378      1.609802
  N      -3.626444     -6.676953      2.755262
  C      -5.010684     -7.018685      2.369645
  C      -5.916065     -6.734152      3.546235
  N      -5.710988     -5.351491      4.018345
  Mo     -3.813474     -4.822166      4.231890
  N      -2.762419     -6.148142      5.265392
  C      -1.988367     -7.108507      4.462542
  C      -2.946122     -7.764823      3.492063
  H      -1.520518     -7.873540      5.090782
  H      -1.170677     -6.600516      3.921567
  H      -3.697973     -8.332439      4.056852
  H      -2.441245     -8.451976      2.791856
  H      -6.956377     -6.890174      3.231926
  H      -5.724877     -7.451121      4.364733
  H      -5.301304     -6.377998      1.526431
  H      -5.078708     -8.070845      2.045173
  H      -2.393192     -4.420910      0.598470
  H      -4.115041     -4.630619      0.907453
  H      -1.757940     -6.326432      1.878978
  H      -3.011898     -6.844570      0.719171
  C       0.163134      1.155476      1.018242
  C      -0.481640     -0.119174      1.567394
  C      -1.391137     -0.889159      0.585319
  C      -2.594655     -0.020530      0.170933
  C      -0.597622     -1.214241     -0.698347
  C      -1.854386     -2.295317      1.104018
  C      -2.423091     -2.567500      2.526618
  C      -1.296360     -2.489001      3.566009
  C      -3.539554     -1.569077      2.840463
  C      -6.486498     -2.587421      0.368553
  C      -6.655967     -3.562406      1.531936
  C      -7.996680     -3.491875      2.291762
  C      -8.263877     -2.066622      2.806899
  C      -9.154054     -3.862589      1.341787
  C      -8.049403     -4.556425      3.422682
  C      -6.979609     -4.722056      4.546965
  C      -7.577895     -5.677274      5.604860
  C      -6.722596     -3.398441      5.258414
  C      -0.697101     -2.878365      9.963009
  C      -1.282605     -3.570141      8.730465
  C      -0.484721     -4.778453      8.176122
  C      -0.355626     -5.880889      9.236676
  C       0.933722     -4.311442      7.791349
  C      -1.119857     -5.275889      6.845873
  C      -2.426591     -6.112698      6.743993
  C      -3.618914     -5.541496      7.520268
  C      -2.248474     -7.564075      7.245763
  H      -0.587089      1.874309      0.658646
  H       0.741441      1.652110      1.809948
  H       0.855525      0.946602      0.190816
  H       0.316865     -0.795021      1.916846
  H      -1.070874      0.155955      2.457587
  H      -3.291771     -0.597067     -0.456075
  H      -3.157742      0.369636      1.028546
  H      -2.258064      0.840107     -0.422801
  H       0.333063     -1.752572     -0.464948
  H      -0.337501     -0.301598     -1.248198
  H      -1.194820     -1.844938     -1.374035
  H      -2.617200     -2.588607      0.368211
  H      -0.999325     -2.979079      0.969440
  H      -0.916588     -1.467937      3.663343
  H      -0.463151     -3.144562      3.274843
  H      -1.649223     -2.811582      4.549702
  H      -3.985029     -1.769593      3.820518
  H      -3.138791     -0.549127      2.861965
  H      -4.329168     -1.613530      2.079450
  H      -5.510751     -2.737566     -0.118586
  H      -7.259809     -2.715642     -0.403012
  H      -6.522679     -1.541605      0.706539
  H      -5.838232     -3.399987      2.250605
  H      -6.534058     -4.594412      1.160569
  H      -8.511806     -1.398968      1.969553
  H      -9.118730     -2.054483      3.499052
  H      -7.399116     -1.634440      3.327711
  H     -10.112820     -3.870955      1.882087
  H      -9.004741     -4.861352      0.903365
  H      -9.247911     -3.140222      0.519181
  H      -8.165886     -5.533416      2.927870
  H      -9.002485     -4.399990      3.955430
  H      -6.820725     -5.916857      6.364674
  H      -7.949701     -6.613411      5.169397
  H      -8.423766     -5.188518      6.105405
  H      -7.690006     -2.948957      5.517323
  H      -6.164915     -3.561925      6.189394
  H      -6.170009     -2.682187      4.641517
  H      -0.607582     -3.566675     10.815361
  H       0.296745     -2.452599      9.768339
  H      -1.350716     -2.053455     10.281621
  H      -1.376731     -2.831805      7.913653
  H      -2.304636     -3.892659      8.971925
  H       0.135313     -6.773615      8.822540
  H      -1.331149     -6.183420      9.643683
  H       0.257951     -5.531099     10.078709
  H       1.519089     -5.147976      7.381460
  H       1.477865     -3.921530      8.662622
  H       0.896262     -3.516881      7.029396
  H      -0.349330     -5.865654      6.320517
  H      -1.284223     -4.378083      6.228717
  H      -3.471729     -5.697311      8.596781
  H      -3.763809     -4.472336      7.349291
  H      -4.539583     -6.068779      7.224160
  H      -3.035884     -8.211424      6.829042
  H      -1.266283     -7.986845      6.998142
  H      -2.343042     -7.592314      8.338104
  N      -3.845207     -3.464283      5.301654
  H      -3.811227     -2.660795      5.934700
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.702455728353
  N      -2.971414     -4.027415      2.616143
  C      -3.096041     -4.783522      1.357602
  C      -2.817903     -6.243856      1.616504
  N      -3.634102     -6.694941      2.757742
  C      -5.021199     -7.019464      2.366594
  C      -5.926921     -6.732813      3.542895
  N      -5.709432     -5.354213      4.021799
  Mo     -3.807886     -4.845540      4.237199
  N      -2.766592     -6.182760      5.267032
  C      -2.001774     -7.149534      4.463415
  C      -2.965848     -7.793212      3.490304
  H      -1.543556     -7.921318      5.090298
  H      -1.177829     -6.649277      3.924569
  H      -3.723542     -8.355754      4.052389
  H      -2.467971     -8.482562      2.787291
  H      -6.967890     -6.877224      3.224877
  H      -5.744917     -7.455943      4.358016
  H      -5.301730     -6.366924      1.529063
  H      -5.099193     -8.067730      2.032095
  H      -2.367405     -4.448834      0.613158
  H      -4.093790     -4.641202      0.904745
  H      -1.760267     -6.357507      1.889326
  H      -3.012197     -6.863292      0.724582
  C       0.129914      1.165193      1.022638
  C      -0.500160     -0.117474      1.574720
  C      -1.401660     -0.898398      0.593002
  C      -2.610035     -0.039904      0.175344
  C      -0.606014     -1.220558     -0.689132
  C      -1.855801     -2.308426      1.112829
  C      -2.424190     -2.584860      2.533980
  C      -1.296861     -2.499315      3.573053
  C      -3.549207     -1.593940      2.846931
  C      -6.448129     -2.591182      0.361518
  C      -6.632279     -3.560945      1.526763
  C      -7.966611     -3.460741      2.295438
  C      -8.197681     -2.030910      2.813392
  C      -9.137986     -3.804347      1.353421
  C      -8.038069     -4.527490      3.423904
  C      -6.973206     -4.711528      4.549948
  C      -7.584599     -5.663455      5.604005
  C      -6.701857     -3.393095      5.265504
  C      -0.753134     -2.872812      9.959493
  C      -1.333118     -3.579601      8.733125
  C      -0.499235     -4.752563      8.156997
  C      -0.310220     -5.855683      9.207601
  C       0.892887     -4.230061      7.749522
  C      -1.136275     -5.267330      6.834828
  C      -2.422030     -6.137106      6.744712
  C      -3.626474     -5.596967      7.525157
  C      -2.201139     -7.579696      7.251671
  H      -0.630745      1.876353      0.666525
  H       0.708377      1.667011      1.812981
  H       0.821129      0.965231      0.189867
  H       0.308357     -0.781206      1.926395
  H      -1.093195      0.150975      2.465216
  H      -3.295763     -0.618733     -0.461146
  H      -3.180810      0.337593      1.031856
  H      -2.279027      0.827610     -0.408751
  H       0.329273     -1.751088     -0.453849
  H      -0.352520     -0.306829     -1.242187
  H      -1.199799     -1.857387     -1.363226
  H      -2.615129     -2.607021      0.375792
  H      -0.995545     -2.985633      0.980969
  H      -0.908359     -1.479957      3.655261
  H      -0.469482     -3.167512      3.292614
  H      -1.654198     -2.804644      4.562259
  H      -4.002681     -1.803906      3.819945
  H      -3.154861     -0.572168      2.878911
  H      -4.331952     -1.638620      2.080091
  H      -5.480523     -2.765275     -0.134302
  H      -7.229934     -2.699787     -0.403119
  H      -6.454709     -1.545267      0.699768
  H      -5.806570     -3.416381      2.238085
  H      -6.537265     -4.594982      1.154666
  H      -8.436013     -1.356931      1.978825
  H      -9.047224     -2.000355      3.511549
  H      -7.320187     -1.619173      3.328313
  H     -10.093422     -3.791548      1.899132
  H      -9.013115     -4.805601      0.914342
  H      -9.220515     -3.080530      0.531872
  H      -8.168426     -5.502431      2.927871
  H      -8.989906     -4.358707      3.956571
  H      -6.833065     -5.909297      6.368305
  H      -7.961307     -6.595952      5.165418
  H      -8.430127     -5.167906      6.100815
  H      -7.664189     -2.934096      5.526662
  H      -6.146192     -3.567103      6.195922
  H      -6.142613     -2.680285      4.650818
  H      -0.628752     -3.561198     10.807543
  H       0.223331     -2.413938      9.753504
  H      -1.429081     -2.071363     10.291049
  H      -1.474386     -2.841523      7.922645
  H      -2.336536     -3.944056      8.992013
  H       0.204717     -6.727484      8.777854
  H      -1.266188     -6.195810      9.630923
  H       0.305954     -5.488884     10.040456
  H       1.504243     -5.042962      7.329805
  H       1.435868     -3.818794      8.611087
  H       0.810282     -3.438783      6.987933
  H      -0.356540     -5.838855      6.301954
  H      -1.329878     -4.374461      6.219060
  H      -3.470724     -5.746052      8.600546
  H      -3.801654     -4.532877      7.351570
  H      -4.532492     -6.149390      7.232811
  H      -2.977253     -8.249604      6.851051
  H      -1.212834     -7.979136      6.993498
  H      -2.280685     -7.602232      8.344517
  N      -3.823408     -3.492516      5.313654
  H      -3.779187     -2.693101      5.951721
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.702543486068
  N      -2.981729     -4.022446      2.608250
  C      -3.112234     -4.776184      1.349200
  C      -2.828823     -6.236118      1.604467
  N      -3.638409     -6.690656      2.749569
  C      -5.025605     -7.020792      2.363259
  C      -5.927017     -6.739338      3.543987
  N      -5.714213     -5.359679      4.021707
  Mo     -3.815164     -4.840153      4.228721
  N      -2.767931     -6.173808      5.257886
  C      -2.002378     -7.140758      4.453875
  C      -2.965040     -7.786558      3.480840
  H      -1.542674     -7.911859      5.080648
  H      -1.179285     -6.640010      3.914272
  H      -3.720348     -8.352147      4.042864
  H      -2.465285     -8.473723      2.777239
  H      -6.968947     -6.888929      3.230538
  H      -5.737207     -7.461548      4.357931
  H      -5.312182     -6.366895      1.528858
  H      -5.100431     -8.068377      2.025709
  H      -2.390985     -4.437298      0.600146
  H      -4.113766     -4.634841      0.906647
  H      -1.769291     -6.347586      1.870704
  H      -3.027178     -6.854789      0.712856
  C       0.185132      1.139083      1.041433
  C      -0.462384     -0.137887      1.585028
  C      -1.381979     -0.896241      0.602514
  C      -2.582127     -0.016910      0.202212
  C      -0.602396     -1.219104     -0.689124
  C      -1.852012     -2.304168      1.114341
  C      -2.421671     -2.583948      2.533687
  C      -1.293040     -2.515350      3.573362
  C      -3.538049     -1.583807      2.852136
  C      -6.467903     -2.596528      0.368326
  C      -6.645676     -3.568961      1.531898
  C      -7.980079     -3.476928      2.301331
  C      -8.216372     -2.047438      2.820697
  C      -9.149807     -3.825692      1.359641
  C      -8.046713     -4.546054      3.429126
  C      -6.979911     -4.724303      4.553780
  C      -7.583260     -5.679855      5.609068
  C      -6.712714     -3.404382      5.268806
  C      -0.757997     -2.850606      9.942654
  C      -1.338576     -3.567379      8.722749
  C      -0.501831     -4.738812      8.149491
  C      -0.314857     -5.839339      9.201448
  C       0.888984     -4.216240      7.742645
  C      -1.136206     -5.257918      6.827672
  C      -2.422846     -6.126241      6.735858
  C      -3.627803     -5.586069      7.516098
  C      -2.199909     -7.567279      7.243818
  H      -0.564677      1.865823      0.697057
  H       0.775972      1.624777      1.831918
  H       0.866627      0.934768      0.203192
  H       0.336901     -0.816900      1.926515
  H      -1.045929      0.132347      2.480534
  H      -3.282310     -0.580274     -0.433511
  H      -3.138547      0.361172      1.067821
  H      -2.244184      0.852153     -0.377575
  H       0.325058     -1.770110     -0.467345
  H      -0.335716     -0.303650     -1.233899
  H      -1.213772     -1.836610     -1.365083
  H      -2.616042     -2.589278      0.377169
  H      -0.999263     -2.990244      0.977177
  H      -0.900848     -1.497909      3.669461
  H      -0.467986     -3.182662      3.284427
  H      -1.651303     -2.833469      4.559489
  H      -4.003500     -1.801827      3.817377
  H      -3.131200     -0.567611      2.901859
  H      -4.315051     -1.608469      2.078765
  H      -5.498020     -2.760880     -0.125685
  H      -7.246738     -2.711899     -0.397393
  H      -6.484557     -1.551847      0.707719
  H      -5.819848     -3.421676      2.241654
  H      -6.546550     -4.601639      1.157076
  H      -8.452391     -1.371317      1.985956
  H      -9.070243     -2.020545      3.515766
  H      -7.342687     -1.634801      3.340664
  H     -10.104385     -3.821619      1.906905
  H      -9.017465     -4.825024      0.917332
  H      -9.238403     -3.099645      0.540591
  H      -8.172912     -5.521857      2.932511
  H      -8.998015     -4.382233      3.963651
  H      -6.828912     -5.921363      6.371086
  H      -7.955734     -6.614803      5.171142
  H      -8.429646     -5.188956      6.108129
  H      -7.675185     -2.953340      5.539066
  H      -6.148266     -3.575641      6.193941
  H      -6.165158     -2.687338      4.649988
  H      -0.628123     -3.534252     10.793835
  H       0.215967     -2.387928      9.732339
  H      -1.436632     -2.050478     10.271299
  H      -1.490882     -2.834521      7.909940
  H      -2.338128     -3.938380      8.988795
  H       0.195821     -6.713812      8.772412
  H      -1.270705     -6.174168      9.626854
  H       0.303133     -5.472918     10.033081
  H       1.502140     -5.030713      7.328755
  H       1.429172     -3.799163      8.602343
  H       0.806565     -3.430116      6.976440
  H      -0.356122     -5.833089      6.299993
  H      -1.325760     -4.366955      6.208466
  H      -3.471024     -5.731313      8.591759
  H      -3.804328     -4.522799      7.339418
  H      -4.532941     -6.140811      7.226090
  H      -2.990279     -8.233806      6.865597
  H      -1.220637     -7.976616      6.964877
  H      -2.253832     -7.582550      8.338096
  N      -3.835952     -3.488815      5.307664
  H      -3.798447     -2.692141      5.949860
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.702612843896
  N      -2.971548     -4.033598      2.611517
  C      -3.102742     -4.783376      1.349853
  C      -2.830485     -6.247656      1.602952
  N      -3.644764     -6.701170      2.745621
  C      -5.033415     -7.022021      2.356176
  C      -5.933529     -6.741789      3.537785
  N      -5.713256     -5.366299      4.023343
  Mo     -3.810398     -4.854971      4.227360
  N      -2.774641     -6.200340      5.256536
  C      -2.017357     -7.175011      4.453068
  C      -2.982772     -7.806085      3.473775
  H      -1.570634     -7.953807      5.079320
  H      -1.184997     -6.685299      3.917619
  H      -3.745509     -8.366932      4.030121
  H      -2.487005     -8.494342      2.768690
  H      -6.976008     -6.884334      3.222350
  H      -5.747590     -7.468872      4.348135
  H      -5.316573     -6.363775      1.524078
  H      -5.113016     -8.067477      2.013350
  H      -2.375198     -4.447102      0.605398
  H      -4.102078     -4.632602      0.903868
  H      -1.771147     -6.367375      1.871515
  H      -3.031827     -6.863422      0.708596
  C       0.177279      1.137675      1.053032
  C      -0.470274     -0.138465      1.593524
  C      -1.385754     -0.899106      0.610310
  C      -2.592260     -0.026821      0.211183
  C      -0.605044     -1.216347     -0.681943
  C      -1.845709     -2.309193      1.122136
  C      -2.413820     -2.593741      2.541780
  C      -1.286990     -2.528642      3.581992
  C      -3.529134     -1.593415      2.864051
  C      -6.447283     -2.580084      0.381127
  C      -6.630911     -3.557611      1.540579
  C      -7.964711     -3.462176      2.309623
  C      -8.190029     -2.033233      2.836428
  C      -9.136250     -3.797971      1.366015
  C      -8.041126     -4.536246      3.432537
  C      -6.976422     -4.728200      4.556851
  C      -7.587317     -5.687447      5.604633
  C      -6.700595     -3.415643      5.281522
  C      -0.790878     -2.807686      9.897175
  C      -1.366958     -3.554959      8.693946
  C      -0.514293     -4.719679      8.132554
  C      -0.311423     -5.805005      9.197936
  C       0.868514     -4.183218      7.716502
  C      -1.145257     -5.260820      6.817181
  C      -2.421707     -6.145741      6.733058
  C      -3.632514     -5.624419      7.519156
  C      -2.173137     -7.580810      7.245299
  H      -0.570119      1.863040      0.705944
  H       0.762282      1.625767      1.844277
  H       0.860836      0.931333      0.219194
  H       0.326676     -0.817731      1.935494
  H      -1.055042      0.133270      2.486421
  H      -3.289720     -0.594532     -0.424082
  H      -3.150682      0.349482      1.077046
  H      -2.259349      0.845039     -0.369454
  H       0.321770     -1.768096     -0.463020
  H      -0.338639     -0.298804     -1.220188
  H      -1.213957     -1.830478     -1.360690
  H      -2.607452     -2.601211      0.385157
  H      -0.987056     -2.988942      0.985413
  H      -0.889792     -1.513479      3.676066
  H      -0.465026     -3.200642      3.296203
  H      -1.649920     -2.839687      4.567688
  H      -3.994265     -1.812714      3.830379
  H      -3.118315     -0.578971      2.915927
  H      -4.307758     -1.613335      2.091462
  H      -5.475347     -2.743435     -0.109036
  H      -7.222764     -2.692655     -0.388926
  H      -6.465516     -1.535977      0.723961
  H      -5.804585     -3.419470      2.252402
  H      -6.537061     -4.589468      1.159390
  H      -8.417620     -1.349706      2.006084
  H      -9.046209     -2.004961      3.528145
  H      -7.315847     -1.630660      3.362725
  H     -10.090019     -3.793231      1.914943
  H      -9.008730     -4.795015      0.916244
  H      -9.222181     -3.064988      0.552366
  H      -8.177595     -5.507964      2.931565
  H      -8.989835     -4.365208      3.967935
  H      -6.835408     -5.939273      6.365139
  H      -7.964014     -6.617302      5.159390
  H      -8.431396     -5.195678      6.106348
  H      -7.659934     -2.959201      5.558323
  H      -6.134124     -3.599088      6.203415
  H      -6.149062     -2.699076      4.664488
  H      -0.641433     -3.475682     10.757703
  H       0.172299     -2.329068      9.672473
  H      -1.482231     -2.015912     10.218177
  H      -1.541629     -2.837482      7.871875
  H      -2.356459     -3.943088      8.974362
  H       0.205504     -6.679991      8.778129
  H      -1.262460     -6.142956      9.632543
  H       0.306468     -5.421900     10.022757
  H       1.490831     -4.994931      7.311301
  H       1.405512     -3.748787      8.569968
  H       0.775159     -3.407502      6.940216
  H      -0.359855     -5.832232      6.293587
  H      -1.344806     -4.378033      6.189320
  H      -3.469873     -5.767611      8.593824
  H      -3.827350     -4.564412      7.344130
  H      -4.529665     -6.192956      7.232996
  H      -2.960895     -8.259732      6.885911
  H      -1.193262     -7.981531      6.955792
  H      -2.208709     -7.588374      8.339595
  N      -3.823374     -3.506007      5.309250
  H      -3.780508     -2.714694      5.956968
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.702668007955
  N      -2.975057     -4.032214      2.608910
  C      -3.108131     -4.779362      1.346750
  C      -2.834632     -6.243225      1.597688
  N      -3.647446     -6.698229      2.740579
  C      -5.035847     -7.021554      2.353290
  C      -5.934220     -6.743591      3.536773
  N      -5.714745     -5.368729      4.024394
  Mo     -3.812399     -4.853939      4.224957
  N      -2.771944     -6.197937      5.252091
  C      -2.017389     -7.172943      4.446948
  C      -2.983830     -7.802228      3.467706
  H      -1.572707     -7.953774      5.071795
  H      -1.183557     -6.685105      3.911699
  H      -3.745854     -8.363918      4.023948
  H      -2.487948     -8.489591      2.761923
  H      -6.976885     -6.887548      3.223600
  H      -5.745510     -7.471140      4.346162
  H      -5.322310     -6.365278      1.520864
  H      -5.113847     -8.067409      2.011336
  H      -2.382236     -4.441418      0.601372
  H      -4.108398     -4.630246      0.903030
  H      -1.775548     -6.362697      1.865159
  H      -3.036186     -6.857956      0.703081
  C       0.201701      1.121473      1.056297
  C      -0.452340     -0.152718      1.593825
  C      -1.378765     -0.901903      0.611556
  C      -2.578516     -0.019215      0.219825
  C      -0.606003     -1.219700     -0.686382
  C      -1.845618     -2.309273      1.120703
  C      -2.412743     -2.593941      2.541697
  C      -1.284186     -2.535164      3.581094
  C      -3.523561     -1.590151      2.867174
  C      -6.455829     -2.575355      0.386112
  C      -6.637470     -3.554898      1.544714
  C      -7.971618     -3.466115      2.313262
  C      -8.202739     -2.038884      2.842191
  C      -9.141669     -3.804929      1.368696
  C      -8.043875     -4.541003      3.434869
  C      -6.977955     -4.732429      4.558446
  C      -7.588841     -5.692394      5.605872
  C      -6.703649     -3.420394      5.284761
  C      -0.806321     -2.803101      9.897128
  C      -1.377365     -3.553645      8.693827
  C      -0.516759     -4.712035      8.130795
  C      -0.309576     -5.799391      9.193958
  C       0.864102     -4.168938      7.718444
  C      -1.143563     -5.252142      6.813472
  C      -2.416116     -6.141910      6.727699
  C      -3.628868     -5.625721      7.513764
  C      -2.160068     -7.574084      7.243558
  H      -0.542953      1.855359      0.719567
  H       0.796422      1.599626      1.846365
  H       0.877810      0.915038      0.215813
  H       0.341074     -0.841077      1.926920
  H      -1.030182      0.118947      2.491825
  H      -3.281612     -0.578530     -0.415519
  H      -3.131777      0.360124      1.088022
  H      -2.238509      0.850347     -0.358159
  H       0.320409     -1.775803     -0.472820
  H      -0.338069     -0.300922     -1.226201
  H      -1.223094     -1.831405     -1.363025
  H      -2.609796     -2.597447      0.384397
  H      -0.990597     -2.992471      0.980800
  H      -0.882336     -1.521541      3.676773
  H      -0.464742     -3.208893      3.292478
  H      -1.647233     -2.847430      4.566730
  H      -3.991665     -1.813941      3.831230
  H      -3.107154     -0.578260      2.927154
  H      -4.300449     -1.599108      2.092412
  H      -5.482733     -2.734925     -0.102942
  H      -7.230483     -2.690949     -0.384680
  H      -6.478993     -1.530641      0.728402
  H      -5.812275     -3.415654      2.258098
  H      -6.539273     -4.586193      1.162714
  H      -8.432270     -1.355608      2.013385
  H      -9.059104     -2.015387      3.532094
  H      -7.331002     -1.632953      3.370161
  H     -10.095183     -3.805177      1.917912
  H      -9.010924     -4.800352      0.916457
  H      -9.230565     -3.070164      0.556918
  H      -8.179101     -5.511458      2.932005
  H      -8.992412     -4.371875      3.970467
  H      -6.836879     -5.944598      6.366459
  H      -7.964945     -6.622696      5.160538
  H      -8.433430     -5.201226      6.107483
  H      -7.664022     -2.962481      5.558683
  H      -6.139878     -3.604262      6.208678
  H      -6.148566     -2.704658      4.668977
  H      -0.646044     -3.471401     10.755310
  H       0.149898     -2.312607      9.670291
  H      -1.505792     -2.020098     10.221684
  H      -1.557893     -2.835822      7.873347
  H      -2.363191     -3.950285      8.974233
  H       0.209528     -6.672374      8.772443
  H      -1.259604     -6.140150      9.629108
  H       0.307690     -5.416637     10.018747
  H       1.489181     -4.975963      7.307907
  H       1.399351     -3.739378      8.574833
  H       0.769071     -3.387775      6.947887
  H      -0.355351     -5.820011      6.289870
  H      -1.345191     -4.368832      6.187018
  H      -3.463236     -5.763256      8.589598
  H      -3.832244     -4.567323      7.334412
  H      -4.522563     -6.203310      7.231954
  H      -2.946572     -8.257939      6.893038
  H      -1.180638     -7.972550      6.951204
  H      -2.188394     -7.576331      8.337514
  N      -3.828337     -3.506890      5.308309
  H      -3.788340     -2.717022      5.957537
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.702705777629
  N      -2.972842     -4.038297      2.608296
  C      -3.105107     -4.783583      1.345671
  C      -2.835317     -6.247565      1.595753
  N      -3.650902     -6.701295      2.736710
  C      -5.039610     -7.021352      2.348159
  C      -5.938166     -6.744148      3.531931
  N      -5.715115     -5.371524      4.024411
  Mo     -3.811684     -4.860070      4.224171
  N      -2.770643     -6.205687      5.249300
  C      -2.021347     -7.182955      4.443246
  C      -2.990256     -7.807215      3.463340
  H      -1.582364     -7.967838      5.067268
  H      -1.183728     -6.699113      3.909758
  H      -3.753827     -8.367514      4.019162
  H      -2.496030     -8.495539      2.757005
  H      -6.981156     -6.884351      3.218716
  H      -5.751779     -7.474731      4.339410
  H      -5.324795     -6.363972      1.515937
  H      -5.119173     -8.067099      2.005452
  H      -2.376604     -4.447476      0.602160
  H      -4.104128     -4.633474      0.899142
  H      -1.777542     -6.369842      1.864922
  H      -3.036514     -6.860845      0.700727
  C       0.210848      1.115380      1.058140
  C      -0.443860     -0.159608      1.595880
  C      -1.376446     -0.904678      0.614906
  C      -2.576389     -0.019037      0.228447
  C      -0.606836     -1.218936     -0.686279
  C      -1.842388     -2.313370      1.121823
  C      -2.409517     -2.600071      2.542695
  C      -1.280196     -2.543732      3.581562
  C      -3.519131     -1.596048      2.868933
  C      -6.453894     -2.563691      0.397020
  C      -6.636789     -3.547087      1.551540
  C      -7.971896     -3.462286      2.318836
  C      -8.206905     -2.037363      2.851486
  C      -9.140489     -3.799809      1.371565
  C      -8.042726     -4.539074      3.437843
  C      -6.976071     -4.733543      4.560154
  C      -7.587927     -5.693821      5.606829
  C      -6.700170     -3.422652      5.288894
  C      -0.826824     -2.788607      9.885025
  C      -1.393080     -3.547275      8.684342
  C      -0.523989     -4.701615      8.125086
  C      -0.309925     -5.784205      9.191982
  C       0.853973     -4.150711      7.713760
  C      -1.145478     -5.248738      6.808246
  C      -2.411373     -6.147802      6.723579
  C      -3.627620     -5.641660      7.510700
  C      -2.142577     -7.576827      7.240493
  H      -0.534317      1.853261      0.729632
  H       0.814110      1.588512      1.846307
  H       0.880430      0.910897      0.211282
  H       0.349429     -0.851772      1.923127
  H      -1.016997      0.110577      2.497800
  H      -3.283063     -0.576340     -0.405889
  H      -3.127351      0.359621      1.098819
  H      -2.235437      0.851250     -0.349548
  H       0.317844     -1.778686     -0.477091
  H      -0.337298     -0.299257     -1.222048
  H      -1.226407     -1.825976     -1.364421
  H      -2.606294     -2.601551      0.385350
  H      -0.987000     -2.995753      0.980387
  H      -0.872445     -1.531983      3.673593
  H      -0.464350     -3.222485      3.294329
  H      -1.644476     -2.851421      4.568224
  H      -3.989570     -1.824413      3.830392
  H      -3.101056     -0.584297      2.935158
  H      -4.293754     -1.598691      2.091430
  H      -5.480723     -2.721694     -0.091980
  H      -7.228750     -2.676935     -0.373814
  H      -6.477302     -1.520012      0.741634
  H      -5.812579     -3.410637      2.266742
  H      -6.537132     -4.576773      1.166733
  H      -8.433932     -1.352295      2.023314
  H      -9.066119     -2.016299      3.537748
  H      -7.337222     -1.631952      3.384010
  H     -10.094371     -3.804395      1.919640
  H      -9.008186     -4.792441      0.914867
  H      -9.230188     -3.061790      0.563347
  H      -8.177953     -5.508116      2.932024
  H      -8.991448     -4.370623      3.973646
  H      -6.836055     -5.947911      6.367181
  H      -7.965584     -6.623604      5.161139
  H      -8.431617     -5.201914      6.108904
  H      -7.659220     -2.965105      5.563395
  H      -6.136350     -3.606952      6.212277
  H      -6.144818     -2.706409      4.675074
  H      -0.655557     -3.453534     10.743519
  H       0.122681     -2.287467      9.653487
  H      -1.534392     -2.012919     10.210629
  H      -1.577549     -2.832763      7.862007
  H      -2.375982     -3.950003      8.965523
  H       0.213795     -6.655995      8.773668
  H      -1.257717     -6.128298      9.629296
  H       0.305874     -5.394979     10.014467
  H       1.483503     -4.953695      7.302184
  H       1.386375     -3.719849      8.571356
  H       0.755802     -3.368327      6.944943
  H      -0.352894     -5.812194      6.286355
  H      -1.352073     -4.368115      6.180212
  H      -3.458348     -5.772986      8.587238
  H      -3.844259     -4.586372      7.327670
  H      -4.515144     -6.231625      7.233318
  H      -2.926122     -8.268094      6.897992
  H      -1.161783     -7.968803      6.943182
  H      -2.163240     -7.575097      8.334866
  N      -3.824956     -3.516266      5.311465
  H      -3.784165     -2.728498      5.964002
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.702730134883
  N      -2.972045     -4.042377      2.607234
  C      -3.105559     -4.785604      1.343648
  C      -2.838113     -6.250628      1.591493
  N      -3.654038     -6.704063      2.732228
  C      -5.042864     -7.022467      2.343727
  C      -5.940316     -6.746811      3.528603
  N      -5.715102     -5.375678      4.024383
  Mo     -3.810845     -4.865580      4.222380
  N      -2.770165     -6.213065      5.246235
  C      -2.024711     -7.191635      4.439223
  C      -2.994877     -7.811501      3.457869
  H      -1.590716     -7.980284      5.062302
  H      -1.183790     -6.710564      3.908299
  H      -3.759062     -8.371473      4.013140
  H      -2.501796     -8.499801      2.750675
  H      -6.983641     -6.884698      3.216129
  H      -5.754618     -7.479631      4.334343
  H      -5.327868     -6.364289      1.512189
  H      -5.123411     -8.067834      2.000192
  H      -2.376514     -4.450538      0.600518
  H      -4.104405     -4.633851      0.896637
  H      -1.780355     -6.375534      1.860291
  H      -3.040751     -6.862581      0.695570
  C       0.218633      1.110118      1.063504
  C      -0.435223     -0.166950      1.599057
  C      -1.373018     -0.907192      0.618990
  C      -2.570712     -0.017045      0.237664
  C      -0.607726     -1.219563     -0.685172
  C      -1.839317     -2.316424      1.123196
  C      -2.406186     -2.605007      2.543845
  C      -1.276351     -2.552831      3.582301
  C      -3.512914     -1.599475      2.873310
  C      -6.452920     -2.553123      0.406726
  C      -6.635926     -3.540768      1.557481
  C      -7.971667     -3.459346      2.324569
  C      -8.209569     -2.036793      2.861616
  C      -9.139162     -3.794711      1.375330
  C      -8.042351     -4.538663      3.441226
  C      -6.974585     -4.736959      4.561832
  C      -7.585726     -5.698605      5.607645
  C      -6.697700     -3.427087      5.292314
  C      -0.841753     -2.767601      9.867232
  C      -1.405263     -3.535704      8.670752
  C      -0.531645     -4.691019      8.119538
  C      -0.316532     -5.766506      9.193396
  C       0.846147     -4.137725      7.709252
  C      -1.148270     -5.246662      6.803510
  C      -2.408706     -6.153985      6.719744
  C      -3.628782     -5.659027      7.508631
  C      -2.128368     -7.580823      7.235947
  H      -0.527884      1.851327      0.743337
  H       0.828129      1.577724      1.850378
  H       0.882964      0.909654      0.211335
  H       0.358507     -0.862481      1.920097
  H      -1.004200      0.099993      2.504550
  H      -3.280303     -0.570550     -0.396194
  H      -3.119017      0.361831      1.109226
  H      -2.227423      0.852618     -0.338906
  H       0.316257     -1.781808     -0.479750
  H      -0.337694     -0.299051     -1.219455
  H      -1.230668     -1.823717     -1.363296
  H      -2.603631     -2.602876      0.386703
  H      -0.984641     -2.998911      0.979416
  H      -0.863298     -1.543265      3.672533
  H      -0.464129     -3.236335      3.296051
  H      -1.641989     -2.856764      4.569436
  H      -3.985033     -1.831349      3.833274
  H      -3.090976     -0.589640      2.945600
  H      -4.286126     -1.594674      2.094308
  H      -5.478549     -2.708031     -0.081057
  H      -7.226498     -2.665651     -0.365896
  H      -6.479027     -1.510612      0.754318
  H      -5.812174     -3.406821      2.273760
  H      -6.535330     -4.568942      1.169050
  H      -8.433717     -1.348875      2.034904
  H      -9.071369     -2.018425      3.544769
  H      -7.342037     -1.633057      3.398559
  H     -10.093398     -3.803755      1.922920
  H      -9.005044     -4.784767      0.913799
  H      -9.229843     -3.052969      0.570642
  H      -8.179263     -5.506500      2.933303
  H      -8.990699     -4.369573      3.978180
  H      -6.832991     -5.954752      6.366669
  H      -7.964560     -6.627179      5.160846
  H      -8.428256     -5.206833      6.111533
  H      -7.656386     -2.969036      5.566780
  H      -6.134319     -3.612611      6.215914
  H      -6.141287     -2.710476      4.679751
  H      -0.662083     -3.427435     10.727913
  H       0.102992     -2.259591      9.630048
  H      -1.554904     -1.996153     10.191765
  H      -1.589517     -2.826377      7.843899
  H      -2.387611     -3.939390      8.952823
  H       0.210008     -6.639555      8.781354
  H      -1.264086     -6.109979      9.631809
  H       0.297481     -5.370528     10.014154
  H       1.478385     -4.940186      7.300900
  H       1.375708     -3.703354      8.567426
  H       0.748397     -3.357111      6.938423
  H      -0.351548     -5.806919      6.284107
  H      -1.358586     -4.369079      6.172576
  H      -3.456076     -5.785222      8.585215
  H      -3.859366     -4.607161      7.323115
  H      -4.509650     -6.260674      7.235136
  H      -2.908868     -8.278011      6.898604
  H      -1.146125     -7.966672      6.934732
  H      -2.143631     -7.577148      8.330467
  N      -3.822660     -3.524894      5.313056
  H      -3.781205     -2.740045      5.968579
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.702757798578
  N      -2.969513     -4.049377      2.605397
  C      -3.104620     -4.789740      1.340272
  C      -2.841452     -6.256256      1.585190
  N      -3.658687     -6.708778      2.725258
  C      -5.048668     -7.021281      2.336745
  C      -5.944278     -6.746692      3.523212
  N      -5.713130     -5.378289      4.024425
  Mo     -3.806950     -4.875068      4.219813
  N      -2.767531     -6.227083      5.239984
  C      -2.029272     -7.208301      4.430870
  C      -3.003063     -7.820312      3.447941
  H      -1.603165     -8.002965      5.051782
  H      -1.183424     -6.732390      3.902959
  H      -3.768481     -8.379225      4.002612
  H      -2.513230     -8.508660      2.738490
  H      -6.988422     -6.878652      3.211026
  H      -5.761714     -7.483613      4.325961
  H      -5.331625     -6.360048      1.507114
  H      -5.133175     -8.065506      1.990649
  H      -2.374118     -4.456438      0.597830
  H      -4.102764     -4.634144      0.892470
  H      -1.784115     -6.384822      1.854290
  H      -3.045310     -6.866299      0.688034
  C       0.223683      1.104436      1.070413
  C      -0.428107     -0.175183      1.602433
  C      -1.368805     -0.912469      0.622752
  C      -2.566500     -0.020043      0.246442
  C      -0.606266     -1.221564     -0.683391
  C      -1.833189     -2.323269      1.124126
  C      -2.399790     -2.613452      2.544219
  C      -1.269360     -2.565908      3.582230
  C      -3.502741     -1.605520      2.877138
  C      -6.450655     -2.542953      0.420045
  C      -6.634488     -3.535735      1.565684
  C      -7.968604     -3.452335      2.335931
  C      -8.203970     -2.029766      2.875402
  C      -9.138243     -3.784172      1.387899
  C      -8.039443     -4.532856      3.451810
  C      -6.968003     -4.736970      4.567507
  C      -7.577366     -5.699224      5.613872
  C      -6.684800     -3.428784      5.299300
  C      -0.881360     -2.744369      9.846520
  C      -1.433257     -3.523662      8.651627
  C      -0.546777     -4.674404      8.110404
  C      -0.326928     -5.742328      9.190488
  C       0.828005     -4.110213      7.704138
  C      -1.153362     -5.241502      6.794716
  C      -2.402052     -6.165043      6.712514
  C      -3.628643     -5.691484      7.505196
  C      -2.099225     -7.587228      7.228404
  H      -0.523950      1.847849      0.758029
  H       0.837409      1.567369      1.856500
  H       0.883502      0.908766      0.214138
  H       0.366030     -0.872752      1.918211
  H      -0.993772      0.088090      2.510488
  H      -3.278674     -0.571450     -0.386548
  H      -3.112780      0.357620      1.119506
  H      -2.223012      0.850194     -0.329509
  H       0.316690     -1.785676     -0.481332
  H      -0.336041     -0.300148     -1.214343
  H      -1.230250     -1.822219     -1.362770
  H      -2.597405     -2.609154      0.387253
  H      -0.978370     -3.004727      0.978486
  H      -0.846532     -1.559861      3.666098
  H      -0.464026     -3.259246      3.300399
  H      -1.638124     -2.859407      4.571548
  H      -3.977136     -1.841273      3.834806
  H      -3.076001     -0.597841      2.956694
  H      -4.273862     -1.592267      2.096184
  H      -5.477218     -2.697597     -0.069321
  H      -7.225364     -2.650370     -0.352135
  H      -6.473786     -1.502509      0.772712
  H      -5.808463     -3.408413      2.280703
  H      -6.538894     -4.562395      1.171797
  H      -8.424066     -1.339491      2.048955
  H      -9.067360     -2.009697      3.557026
  H      -7.336621     -1.629420      3.414714
  H     -10.091781     -3.793747      1.937265
  H      -9.005956     -4.773676      0.922986
  H      -9.229615     -3.039825      0.584884
  H      -8.182646     -5.499767      2.943292
  H      -8.985015     -4.360165      3.992544
  H      -6.822052     -5.959236      6.369032
  H      -7.960693     -6.625509      5.166410
  H      -8.416169     -5.205868      6.122486
  H      -7.641381     -2.967548      5.575724
  H      -6.120704     -3.617352      6.221873
  H      -6.126471     -2.713056      4.687179
  H      -0.688692     -3.399352     10.707956
  H       0.054148     -2.220936      9.606021
  H      -1.606930     -1.984390     10.170618
  H      -1.617465     -2.819635      7.820259
  H      -2.413981     -3.933833      8.930143
  H       0.209196     -6.612643      8.785116
  H      -1.273093     -6.091578      9.626958
  H       0.280424     -5.336792     10.011473
  H       1.468580     -4.907923      7.299623
  H       1.350210     -3.669932      8.564000
  H       0.727213     -3.331457      6.931811
  H      -0.349089     -5.793466      6.277828
  H      -1.372676     -4.368109      6.161313
  H      -3.448589     -5.807296      8.581622
  H      -3.885936     -4.646797      7.314837
  H      -4.496325     -6.315145      7.239492
  H      -2.870080     -8.296755      6.894988
  H      -1.112145     -7.958757      6.925294
  H      -2.111454     -7.581557      8.322758
  N      -3.810787     -3.538375      5.315720
  H      -3.765027     -2.756143      5.974289
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.702803572140
  N      -2.963545     -4.058980      2.601219
  C      -3.104759     -4.793528      1.333116
  C      -2.846666     -6.262452      1.571801
  N      -3.662612     -6.715704      2.712670
  C      -5.054634     -7.021566      2.326571
  C      -5.945327     -6.750035      3.517135
  N      -5.706969     -5.385278      4.024930
  Mo     -3.798493     -4.888623      4.213837
  N      -2.758737     -6.246600      5.226841
  C      -2.029444     -7.229629      4.413204
  C      -3.008931     -7.832109      3.429791
  H      -1.610946     -8.031887      5.029789
  H      -1.179190     -6.758351      3.888036
  H      -3.774236     -8.390449      3.985313
  H      -2.524227     -8.519919      2.716337
  H      -6.991086     -6.875213      3.207594
  H      -5.764036     -7.492402      4.314993
  H      -5.336698     -6.355228      1.500959
  H      -5.144413     -8.063761      1.976038
  H      -2.374294     -4.461182      0.589704
  H      -4.103076     -4.631693      0.887875
  H      -1.789182     -6.395859      1.837963
  H      -3.054613     -6.868583      0.672932
  C       0.242929      1.089511      1.072000
  C      -0.407693     -0.192028      1.600265
  C      -1.360529     -0.919611      0.625088
  C      -2.556651     -0.018691      0.264194
  C      -0.610974     -1.225133     -0.689099
  C      -1.825151     -2.331600      1.123051
  C      -2.387643     -2.625338      2.543800
  C      -1.253542     -2.587855      3.578569
  C      -3.484784     -1.613632      2.886585
  C      -6.450014     -2.521227      0.445309
  C      -6.632229     -3.522804      1.584508
  C      -7.963719     -3.441123      2.360519
  C      -8.195652     -2.022196      2.910396
  C      -9.136875     -3.764857      1.414717
  C      -8.033575     -4.528221      3.470386
  C      -6.955934     -4.741980      4.578058
  C      -7.561147     -5.706288      5.625308
  C      -6.664611     -3.436761      5.312071
  C      -0.956662     -2.697569      9.804751
  C      -1.482150     -3.496918      8.611065
  C      -0.577067     -4.647295      8.100265
  C      -0.363703     -5.698221      9.197525
  C       0.798027     -4.073605      7.707548
  C      -1.160322     -5.236424      6.783746
  C      -2.390611     -6.184353      6.698689
  C      -3.628414     -5.747825      7.496672
  C      -2.054318     -7.601617      7.207625
  H      -0.505360      1.839033      0.776680
  H       0.869076      1.541774      1.854351
  H       0.890448      0.900253      0.205116
  H       0.386589     -0.895112      1.903250
  H      -0.963048      0.065912      2.515786
  H      -3.278667     -0.563096     -0.363641
  H      -3.092476      0.358400      1.143636
  H      -2.213123      0.851270     -0.312123
  H       0.310475     -1.795183     -0.497856
  H      -0.340440     -0.302252     -1.217014
  H      -1.243561     -1.817860     -1.367064
  H      -2.593119     -2.612672      0.387895
  H      -0.972397     -3.013928      0.970591
  H      -0.815339     -1.587986      3.653915
  H      -0.459895     -3.296012      3.300194
  H      -1.624173     -2.867259      4.571338
  H      -3.961319     -1.856794      3.841403
  H      -3.050099     -0.610049      2.977751
  H      -4.254968     -1.586046      2.104622
  H      -5.476454     -2.671873     -0.045771
  H      -7.224193     -2.624522     -0.327666
  H      -6.473533     -1.483168      0.805622
  H      -5.802729     -3.403651      2.296605
  H      -6.542129     -4.546833      1.181663
  H      -8.410892     -1.324268      2.089291
  H      -9.060792     -2.005124      3.590007
  H      -7.328667     -1.628769      3.454626
  H     -10.088370     -3.782644      1.967669
  H      -9.004737     -4.748816      0.938190
  H      -9.232615     -3.011887      0.620386
  H      -8.184284     -5.491655      2.957923
  H      -8.975208     -4.354236      4.017518
  H      -6.801068     -5.971884      6.373970
  H      -7.950819     -6.629012      5.176485
  H      -8.394603     -5.211441      6.142052
  H      -7.618745     -2.973127      5.593319
  H      -6.097826     -3.629791      6.232069
  H      -6.106118     -2.720664      4.700176
  H      -0.757213     -3.341613     10.672756
  H      -0.030024     -2.157061      9.566340
  H      -1.700041     -1.950086     10.116740
  H      -1.653564     -2.804606      7.767129
  H      -2.465659     -3.910163      8.875939
  H       0.186255     -6.568300      8.811132
  H      -1.312665     -6.050408      9.625071
  H       0.228517     -5.276485     10.021698
  H       1.452246     -4.869401      7.322053
  H       1.302325     -3.617641      8.570391
  H       0.701597     -3.304701      6.924692
  H      -0.342215     -5.777010      6.277293
  H      -1.388702     -4.371493      6.142689
  H      -3.436773     -5.845812      8.572650
  H      -3.931345     -4.716932      7.298120
  H      -4.472264     -6.408024      7.243574
  H      -2.813166     -8.326028      6.877722
  H      -1.061393     -7.952105      6.896745
  H      -2.059933     -7.598551      8.302266
  N      -3.791628     -3.558825      5.318670
  H      -3.740054     -2.783679      5.985334
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.702820444382
  N      -2.951875     -4.069030      2.593335
  C      -3.104293     -4.798577      1.322948
  C      -2.852867     -6.270240      1.554739
  N      -3.664671     -6.723373      2.698890
  C      -5.060762     -7.020099      2.319379
  C      -5.942593     -6.748734      3.516778
  N      -5.693290     -5.387188      4.028300
  Mo     -3.781357     -4.901593      4.205620
  N      -2.743723     -6.269219      5.208778
  C      -2.024728     -7.254729      4.389412
  C      -3.012984     -7.846190      3.407645
  H      -1.612280     -8.064272      5.000612
  H      -1.171498     -6.788448      3.864369
  H      -3.778039     -8.402634      3.965576
  H      -2.536586     -8.533873      2.688452
  H      -6.991070     -6.866274      3.212910
  H      -5.761193     -7.495674      4.310254
  H      -5.342627     -6.347645      1.498888
  H      -5.159145     -8.060030      1.964067
  H      -2.376052     -4.468410      0.576584
  H      -4.104049     -4.627693      0.884485
  H      -1.794200     -6.409709      1.814373
  H      -3.068857     -6.872292      0.654712
  C       0.261339      1.076219      1.059709
  C      -0.385574     -0.207224      1.586695
  C      -1.350461     -0.927412      0.618483
  C      -2.546590     -0.020231      0.274313
  C      -0.616509     -1.230325     -0.704538
  C      -1.814442     -2.340241      1.115266
  C      -2.369244     -2.637755      2.537917
  C      -1.228921     -2.610296      3.566580
  C      -3.459231     -1.621931      2.893319
  C      -6.452541     -2.498499      0.475235
  C      -6.629395     -3.508628      1.607924
  C      -7.955062     -3.426149      2.393655
  C      -8.179979     -2.008728      2.950996
  C      -9.134874     -3.742966      1.453618
  C      -8.021086     -4.518002      3.499834
  C      -6.933725     -4.740473      4.596284
  C      -7.531158     -5.705903      5.646938
  C      -6.629419     -3.438335      5.330694
  C      -1.072585     -2.662348      9.772788
  C      -1.557785     -3.481660      8.575829
  C      -0.620780     -4.619497      8.094902
  C      -0.407723     -5.657052      9.205065
  C       0.749553     -4.022013      7.721179
  C      -1.170868     -5.230176      6.774485
  C      -2.375920     -6.208766      6.680924
  C      -3.628136     -5.818808      7.481639
  C      -1.998517     -7.618940      7.181104
  H      -0.488540      1.829624      0.780547
  H       0.899124      1.520800      1.836848
  H       0.895685      0.892504      0.182448
  H       0.410370     -0.913246      1.876929
  H      -0.929827      0.045982      2.509817
  H      -3.277807     -0.558810     -0.347515
  H      -3.070641      0.355054      1.161139
  H      -2.206001      0.850352     -0.302292
  H       0.305155     -1.804254     -0.525093
  H      -0.348390     -0.305848     -1.232205
  H      -1.258770     -1.817726     -1.378313
  H      -2.587800     -2.615949      0.383754
  H      -0.964001     -3.023539      0.954449
  H      -0.771664     -1.618048      3.628447
  H      -0.450507     -3.336889      3.292305
  H      -1.599769     -2.869800      4.565074
  H      -3.936079     -1.871954      3.846786
  H      -3.016082     -0.622895      2.994399
  H      -4.230661     -1.581117      2.112713
  H      -5.481365     -2.645721     -0.021307
  H      -7.229489     -2.595989     -0.295366
  H      -6.473079     -1.463693      0.844586
  H      -5.793161     -3.398551      2.313647
  H      -6.548515     -4.529708      1.195277
  H      -8.393477     -1.305506      2.133805
  H      -9.043953     -1.991862      3.632251
  H      -7.311205     -1.621087      3.496220
  H     -10.082715     -3.765855      2.012943
  H      -9.004779     -4.723387      0.968200
  H      -9.236493     -2.983695      0.665346
  H      -8.181922     -5.478872      2.985541
  H      -8.956382     -4.341546      4.056617
  H      -6.763407     -5.977680      6.384919
  H      -7.930590     -6.624750      5.198586
  H      -8.355459     -5.208956      6.175773
  H      -7.578816     -2.971943      5.622131
  H      -6.055388     -3.636163      6.244877
  H      -6.074188     -2.722598      4.715833
  H      -0.866460     -3.296451     10.646595
  H      -0.158561     -2.096852      9.543763
  H      -1.840966     -1.935180     10.070811
  H      -1.721591     -2.800189      7.721063
  H      -2.540056     -3.909559      8.822081
  H       0.165277     -6.519172      8.834829
  H      -1.357858     -6.023838      9.618579
  H       0.162258     -5.218986     10.036499
  H       1.427213     -4.808600      7.357965
  H       1.227570     -3.545210      8.587651
  H       0.651793     -3.264876      6.926739
  H      -0.334199     -5.753364      6.280414
  H      -1.410904     -4.373918      6.126554
  H      -3.424862     -5.891722      8.557314
  H      -3.986779     -4.808029      7.270199
  H      -4.439025     -6.524041      7.243489
  H      -2.741516     -8.360882      6.852921
  H      -0.998782     -7.942283      6.861480
  H      -1.997815     -7.621043      8.276148
  N      -3.758547     -3.579505      5.320251
  H      -3.697233     -2.813498      5.996823
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.702886592155
  N      -2.956488     -4.058325      2.589393
  C      -3.113510     -4.790125      1.320841
  C      -2.853074     -6.259880      1.553619
  N      -3.657493     -6.715935      2.702106
  C      -5.053165     -7.022626      2.327960
  C      -5.933396     -6.750661      3.526491
  N      -5.691964     -5.384643      4.029348
  Mo     -3.782784     -4.888093      4.204383
  N      -2.738212     -6.248148      5.207991
  C      -2.010081     -7.228253      4.388576
  C      -2.995863     -7.832330      3.411813
  H      -1.582864     -8.029354      5.000713
  H      -1.166440     -6.752347      3.857074
  H      -3.755688     -8.392186      3.973382
  H      -2.516389     -8.518609      2.693434
  H      -6.981779     -6.877185      3.225713
  H      -5.744313     -7.491861      4.323547
  H      -5.341458     -6.354445      1.505989
  H      -5.146320     -8.064262      1.976372
  H      -2.392673     -4.455756      0.569162
  H      -4.117245     -4.624282      0.890516
  H      -1.792359     -6.392851      1.808083
  H      -3.070387     -6.864308      0.655704
  C       0.269460      1.074048      1.043004
  C      -0.382610     -0.204645      1.573808
  C      -1.350434     -0.922894      0.607741
  C      -2.544683     -0.012757      0.264129
  C      -0.619838     -1.231216     -0.715776
  C      -1.820545     -2.332957      1.107930
  C      -2.373037     -2.627630      2.531791
  C      -1.230983     -2.599761      3.558721
  C      -3.462787     -1.610749      2.886867
  C      -6.462561     -2.499996      0.472859
  C      -6.633975     -3.509471      1.607552
  C      -7.962426     -3.436680      2.389326
  C      -8.198509     -2.020620      2.945470
  C      -9.137479     -3.762819      1.446360
  C      -8.023555     -4.529123      3.495544
  C      -6.937125     -4.743038      4.595573
  C      -7.532122     -5.708876      5.647302
  C      -6.640299     -3.438264      5.327363
  C      -1.051580     -2.686138      9.798463
  C      -1.535515     -3.490073      8.590990
  C      -0.609470     -4.637283      8.111544
  C      -0.416088     -5.683444      9.217976
  C       0.770372     -4.055749      7.747953
  C      -1.159512     -5.235817      6.785459
  C      -2.379477     -6.194716      6.682490
  C      -3.627460     -5.780314      7.476074
  C      -2.030607     -7.612802      7.181415
  H      -0.477043      1.828423      0.759244
  H       0.906852      1.520184      1.819507
  H       0.904396      0.883740      0.167503
  H       0.410862     -0.911882      1.865961
  H      -0.925846      0.053389      2.496373
  H      -3.279486     -0.551001     -0.353655
  H      -3.063726      0.366806      1.152229
  H      -2.204367      0.855630     -0.315947
  H       0.299817     -1.808748     -0.537057
  H      -0.348519     -0.308611     -1.245220
  H      -1.265649     -1.816962     -1.387507
  H      -2.597043     -2.605556      0.378478
  H      -0.973345     -3.020535      0.946620
  H      -0.780895     -1.604689      3.627330
  H      -0.447758     -3.318327      3.277337
  H      -1.597244     -2.869885      4.556042
  H      -3.935961     -1.856356      3.843295
  H      -3.021357     -0.610708      2.980646
  H      -4.237991     -1.576054      2.109990
  H      -5.488834     -2.639851     -0.021214
  H      -7.236301     -2.604773     -0.299635
  H      -6.492634     -1.464818      0.841057
  H      -5.800387     -3.390862      2.314799
  H      -6.543439     -4.530600      1.196943
  H      -8.420480     -1.320132      2.128799
  H      -9.060822     -2.011719      3.628315
  H      -7.332484     -1.624426      3.489133
  H     -10.086369     -3.792469      2.003465
  H      -8.998112     -4.742578      0.962484
  H      -9.242916     -3.005064      0.657242
  H      -8.175242     -5.491139      2.981005
  H      -8.961726     -4.360246      4.050023
  H      -6.763959     -5.977026      6.386342
  H      -7.928205     -6.629682      5.199956
  H      -8.358857     -5.214221      6.174881
  H      -7.592708     -2.976895      5.618416
  H      -6.065021     -3.631448      6.241873
  H      -6.089723     -2.720548      4.710557
  H      -0.871794     -3.328548     10.672161
  H      -0.123020     -2.138289      9.586750
  H      -1.809360     -1.945132     10.089146
  H      -1.682832     -2.801715      7.738557
  H      -2.525915     -3.905559      8.825395
  H       0.151183     -6.549094      8.846952
  H      -1.373728     -6.043852      9.620874
  H       0.151290     -5.256979     10.057198
  H       1.442407     -4.850447      7.391651
  H       1.247102     -3.582226      8.616706
  H       0.685887     -3.299772      6.950715
  H      -0.327638     -5.770200      6.295667
  H      -1.382890     -4.374809      6.137852
  H      -3.431328     -5.855910      8.552447
  H      -3.961936     -4.762647      7.262352
  H      -4.450899     -6.468103      7.233640
  H      -2.784725     -8.339140      6.842792
  H      -1.034931     -7.952416      6.866654
  H      -2.038753     -7.620782      8.276684
  N      -3.767773     -3.562263      5.314574
  H      -3.711045     -2.794813      5.989713
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.702924369998
  N      -2.955115     -4.055179      2.587809
  C      -3.116438     -4.787789      1.320229
  C      -2.854078     -6.256636      1.552710
  N      -3.654709     -6.713681      2.703391
  C      -5.051753     -7.020806      2.333738
  C      -5.929104     -6.745439      3.533716
  N      -5.687516     -5.377593      4.031283
  Mo     -3.777811     -4.883690      4.205346
  N      -2.733239     -6.245294      5.205758
  C      -2.002984     -7.223177      4.384806
  C      -2.990069     -7.829624      3.410803
  H      -1.569200     -8.021074      4.996120
  H      -1.164018     -6.743968      3.849206
  H      -3.748223     -8.390060      3.973759
  H      -2.511472     -8.515066      2.691250
  H      -6.978002     -6.874802      3.236109
  H      -5.736260     -7.483339      4.332877
  H      -5.342901     -6.354410      1.511172
  H      -5.145606     -8.063055      1.984390
  H      -2.398899     -4.451916      0.566134
  H      -4.122074     -4.622792      0.894533
  H      -1.792640     -6.388134      1.804007
  H      -3.073498     -6.861277      0.655608
  C       0.264397      1.077331      1.027262
  C      -0.384799     -0.201252      1.562062
  C      -1.352309     -0.922965      0.598117
  C      -2.549309     -0.016277      0.253451
  C      -0.622138     -1.233657     -0.725724
  C      -1.822381     -2.331932      1.102319
  C      -2.371445     -2.624742      2.528144
  C      -1.226737     -2.595571      3.551731
  C      -3.460974     -1.608249      2.884883
  C      -6.464121     -2.509855      0.463603
  C      -6.635516     -3.515018      1.602291
  C      -7.960596     -3.435734      2.388826
  C      -8.188848     -2.017160      2.941070
  C      -9.140951     -3.761021      1.452300
  C      -8.020356     -4.524729      3.497835
  C      -6.932739     -4.735008      4.597820
  C      -7.527338     -5.698187      5.651854
  C      -6.635197     -3.428536      5.325702
  C      -1.064300     -2.707811      9.828083
  C      -1.545184     -3.501647      8.612766
  C      -0.615061     -4.641216      8.122630
  C      -0.415952     -5.696869      9.219268
  C       0.762111     -4.052135      7.763368
  C      -1.161698     -5.232219      6.791740
  C      -2.377805     -6.195695      6.681477
  C      -3.629408     -5.788259      7.472532
  C      -2.024303     -7.613643      7.177246
  H      -0.483791      1.829231      0.740950
  H       0.900236      1.527549      1.802526
  H       0.899847      0.885002      0.152567
  H       0.411180     -0.905637      1.854758
  H      -0.927971      0.058137      2.484932
  H      -3.283613     -0.557626     -0.363257
  H      -3.067951      0.362983      1.142519
  H      -2.212202      0.852867     -0.328388
  H       0.298975     -1.808970     -0.546463
  H      -0.352752     -0.312046     -1.257896
  H      -1.267575     -1.822749     -1.395245
  H      -2.600510     -2.605756      0.374839
  H      -0.975527     -3.020305      0.941012
  H      -0.774179     -1.600896      3.615059
  H      -0.445657     -3.316296      3.269759
  H      -1.590378     -2.861476      4.551412
  H      -3.930788     -1.853120      3.843268
  H      -3.021804     -0.607334      2.975364
  H      -4.239072     -1.576608      2.111185
  H      -5.494454     -2.657387     -0.036462
  H      -7.243694     -2.610686     -0.303643
  H      -6.485178     -1.473347      0.829512
  H      -5.799332     -3.397295      2.306143
  H      -6.549506     -4.537812      1.195048
  H      -8.417081     -1.319832      2.123765
  H      -9.045122     -2.004190      3.631181
  H      -7.317226     -1.620294      3.475762
  H     -10.087112     -3.784114      2.013520
  H      -9.007942     -4.742972      0.972633
  H      -9.246673     -3.006768      0.660876
  H      -8.172099     -5.487813      2.985755
  H      -8.957985     -4.354979      4.052940
  H      -6.758238     -5.965945      6.389942
  H      -7.925307     -6.619436      5.206923
  H      -8.352885     -5.202278      6.179874
  H      -7.587503     -2.965358      5.615406
  H      -6.060355     -3.619087      6.241119
  H      -6.083882     -2.713475      4.706117
  H      -0.891188     -3.357549     10.697723
  H      -0.132882     -2.161341      9.625977
  H      -1.821359     -1.966520     10.121178
  H      -1.696304     -2.806762      7.766500
  H      -2.533825     -3.922410      8.843997
  H       0.155240     -6.556077      8.839035
  H      -1.371695     -6.066416      9.618130
  H       0.149342     -5.276655     10.062792
  H       1.438551     -4.841960      7.403896
  H       1.235924     -3.580323      8.634114
  H       0.673537     -3.293612      6.969518
  H      -0.326585     -5.761131      6.300749
  H      -1.387289     -4.368354      6.148027
  H      -3.432407     -5.860560      8.549259
  H      -3.969211     -4.772061      7.254946
  H      -4.449284     -6.481867      7.231269
  H      -2.771908     -8.342115      6.830634
  H      -1.025362     -7.945419      6.866741
  H      -2.039131     -7.627739      8.272039
  N      -3.759959     -3.556892      5.314671
  H      -3.700536     -2.789849      5.990314
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.702957676409
  N      -2.950504     -4.055422      2.580196
  C      -3.123532     -4.786305      1.312996
  C      -2.859376     -6.255003      1.541886
  N      -3.650931     -6.713740      2.698155
  C      -5.050819     -7.021403      2.338579
  C      -5.919948     -6.744685      3.544181
  N      -5.676092     -5.375908      4.037361
  Mo     -3.765443     -4.883354      4.201724
  N      -2.718442     -6.248006      5.194051
  C      -1.988604     -7.222266      4.368032
  C      -2.980357     -7.829996      3.399414
  H      -1.546034     -8.017624      4.975851
  H      -1.156323     -6.738650      3.826147
  H      -3.734733     -8.391870      3.965803
  H      -2.505170     -8.513572      2.675969
  H      -6.970748     -6.876366      3.254359
  H      -5.719550     -7.480353      4.343488
  H      -5.348766     -6.355954      1.517536
  H      -5.146249     -8.063891      1.990612
  H      -2.412852     -4.448835      0.553305
  H      -4.133129     -4.620473      0.897463
  H      -1.796167     -6.386356      1.784773
  H      -3.085810     -6.858635      0.645963
  C       0.270911      1.071589      1.002888
  C      -0.376690     -0.205973      1.542494
  C      -1.351331     -0.925295      0.584329
  C      -2.548704     -0.016711      0.246660
  C      -0.629235     -1.237372     -0.743636
  C      -1.822338     -2.333060      1.090705
  C      -2.363992     -2.626095      2.519434
  C      -1.213127     -2.600910      3.535919
  C      -3.449159     -1.607663      2.883194
  C      -6.466335     -2.492996      0.480599
  C      -6.632038     -3.502706      1.615636
  C      -7.955436     -3.430313      2.404868
  C      -8.187549     -2.013646      2.960477
  C      -9.136548     -3.757482      1.469553
  C      -8.009581     -4.521791      3.511314
  C      -6.919179     -4.732383      4.608944
  C      -7.512479     -5.694714      5.664484
  C      -6.617893     -3.426489      5.335858
  C      -1.123287     -2.706375      9.831525
  C      -1.578440     -3.499963      8.606557
  C      -0.637164     -4.637350      8.133727
  C      -0.451535     -5.690908      9.234484
  C       0.743379     -4.045135      7.795220
  C      -1.161071     -5.233062      6.795860
  C      -2.368775     -6.205891      6.671406
  C      -3.627964     -5.815317      7.458872
  C      -2.004453     -7.622645      7.161272
  H      -0.478288      1.824885      0.722153
  H       0.913468      1.521252      1.773336
  H       0.899212      0.877525      0.123012
  H       0.420118     -0.911874      1.829031
  H      -0.913343      0.054513      2.468987
  H      -3.286728     -0.557306     -0.365413
  H      -3.061094      0.363855      1.138881
  H      -2.214236      0.852051     -0.336626
  H       0.291946     -1.814618     -0.569852
  H      -0.361119     -0.315860     -1.277281
  H      -1.279742     -1.825803     -1.409088
  H      -2.604697     -2.604524      0.367401
  H      -0.977820     -3.023526      0.924484
  H      -0.752791     -1.609432      3.591582
  H      -0.438932     -3.328068      3.251518
  H      -1.572168     -2.859191      4.539233
  H      -3.913419     -1.852894      3.844162
  H      -3.008426     -0.606992      2.971553
  H      -4.232563     -1.574336      2.114816
  H      -5.498631     -2.635998     -0.023744
  H      -7.249156     -2.592103     -0.283564
  H      -6.488124     -1.458037      0.850663
  H      -5.794352     -3.385186      2.318038
  H      -6.543571     -4.523935      1.205030
  H      -8.423503     -1.316310      2.145566
  H      -9.040581     -2.006243      3.654423
  H      -7.315553     -1.613245      3.492294
  H     -10.081387     -3.784088      2.033091
  H      -9.001380     -4.738521      0.988233
  H      -9.246119     -3.002097      0.679420
  H      -8.159222     -5.483765      2.996575
  H      -8.946721     -4.355982      4.068410
  H      -6.741207     -5.965812      6.399711
  H      -7.915178     -6.614676      5.220659
  H      -8.334996     -5.196832      6.196095
  H      -7.568742     -2.962587      5.629421
  H      -6.039776     -3.616831      6.249146
  H      -6.068356     -2.712267      4.713576
  H      -0.972600     -3.356477     10.704979
  H      -0.185870     -2.162526      9.651490
  H      -1.884786     -1.962864     10.107028
  H      -1.714995     -2.805590      7.757842
  H      -2.570614     -3.922527      8.818620
  H       0.127843     -6.548303      8.862835
  H      -1.411843     -6.063993      9.617854
  H       0.099152     -5.269055     10.086609
  H       1.429310     -4.834622      7.453496
  H       1.199588     -3.564670      8.670366
  H       0.665128     -3.293220      6.994453
  H      -0.315776     -5.756871      6.317366
  H      -1.383100     -4.371769      6.147870
  H      -3.429627     -5.874615      8.536210
  H      -3.986102     -4.807550      7.232045
  H      -4.434757     -6.526208      7.223553
  H      -2.745376     -8.356088      6.810240
  H      -1.002098     -7.943877      6.850519
  H      -2.021094     -7.642215      8.256098
  N      -3.740149     -3.558758      5.314140
  H      -3.675475     -2.796605      5.995199
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.702975214119
  N      -2.951687     -4.053898      2.574616
  C      -3.132919     -4.783388      1.307910
  C      -2.866222     -6.252280      1.533921
  N      -3.650678     -6.712561      2.694478
  C      -5.051949     -7.022718      2.342505
  C      -5.915417     -6.745323      3.552055
  N      -5.672047     -5.374942      4.040836
  Mo     -3.761164     -4.881296      4.199630
  N      -2.712457     -6.246810      5.187515
  C      -1.981803     -7.217815      4.358402
  C      -2.974979     -7.827885      3.392748
  H      -1.533038     -8.010949      4.964554
  H      -1.154067     -6.730286      3.813049
  H      -3.726380     -8.392015      3.961023
  H      -2.500296     -8.509736      2.667238
  H      -6.967528     -6.880755      3.268916
  H      -5.707876     -7.478310      4.352242
  H      -5.355934     -6.359516      1.521623
  H      -5.147026     -8.066194      1.997141
  H      -2.428028     -4.443874      0.543816
  H      -4.145864     -4.618797      0.899631
  H      -1.801516     -6.383455      1.770387
  H      -3.097876     -6.855270      0.638966
  C       0.286123      1.061680      0.993866
  C      -0.364229     -0.214092      1.534704
  C      -1.345840     -0.927793      0.579212
  C      -2.540470     -0.013901      0.246819
  C      -0.629382     -1.241092     -0.751812
  C      -1.821312     -2.334132      1.084689
  C      -2.359993     -2.626954      2.514602
  C      -1.206002     -2.607775      3.526802
  C      -3.439488     -1.605211      2.883668
  C      -6.471048     -2.486578      0.488602
  C      -6.633359     -3.497700      1.622375
  C      -7.956538     -3.430275      2.412525
  C      -8.192731     -2.014860      2.969629
  C      -9.137513     -3.759653      1.477585
  C      -8.006114     -4.522722      3.517858
  C      -6.914352     -4.731415      4.614132
  C      -7.505659     -5.692861      5.671279
  C      -6.612178     -3.424626      5.339115
  C      -1.157957     -2.713096      9.842294
  C      -1.600797     -3.504626      8.611519
  C      -0.647918     -4.631761      8.137488
  C      -0.452599     -5.686163      9.237196
  C       0.728444     -4.025628      7.801840
  C      -1.163728     -5.228947      6.796550
  C      -2.365889     -6.208753      6.665517
  C      -3.629677     -5.827507      7.450294
  C      -1.994373     -7.624384      7.151660
  H      -0.461272      1.819105      0.718626
  H       0.934989      1.507166      1.761394
  H       0.909011      0.866135      0.110377
  H       0.430921     -0.924231      1.816002
  H      -0.895890      0.047280      2.463867
  H      -3.282149     -0.550965     -0.363734
  H      -3.048657      0.367355      1.141233
  H      -2.204405      0.854515     -0.335874
  H       0.289859     -1.822727     -0.582017
  H      -0.359133     -0.320008     -1.285132
  H      -1.284732     -1.826262     -1.415504
  H      -2.606619     -2.601345      0.363495
  H      -0.980497     -3.028199      0.914734
  H      -0.740037     -1.619043      3.579887
  H      -0.437051     -3.339139      3.239709
  H      -1.562391     -2.863525      4.531146
  H      -3.901254     -1.850872      3.846053
  H      -2.995090     -0.606059      2.972699
  H      -4.225541     -1.566950      2.117999
  H      -5.504722     -2.628456     -0.018818
  H      -7.256897     -2.584691     -0.273185
  H      -6.492845     -1.451985      0.859700
  H      -5.795842     -3.378551      2.325158
  H      -6.541060     -4.518469      1.211630
  H      -8.433425     -1.317763      2.155168
  H      -9.044569     -2.010655      3.665936
  H      -7.320299     -1.612143      3.499417
  H     -10.082098     -3.787053      2.041745
  H      -9.001544     -4.740713      0.996878
  H      -9.248390     -3.004806      0.687220
  H      -8.152005     -5.484634      3.001665
  H      -8.943755     -4.360513      4.075260
  H      -6.733141     -5.964822      6.404550
  H      -7.910894     -6.612773      5.229520
  H      -8.326107     -5.194014      6.204636
  H      -7.562260     -2.961309      5.634462
  H      -6.031706     -3.612545      6.251142
  H      -6.064700     -2.710860      4.714783
  H      -1.013423     -3.365266     10.715380
  H      -0.220567     -2.166346      9.672162
  H      -1.923777     -1.972504     10.113216
  H      -1.740288     -2.807480      7.765318
  H      -2.590129     -3.936671      8.818014
  H       0.135035     -6.537342      8.863977
  H      -1.409894     -6.069941      9.619760
  H       0.094224     -5.260679     10.090305
  H       1.422894     -4.807998      7.460815
  H       1.178977     -3.541472      8.678540
  H       0.644414     -3.273548      7.001010
  H      -0.312630     -5.746978      6.321208
  H      -1.388061     -4.368179      6.148332
  H      -3.433316     -5.882633      8.527648
  H      -3.994977     -4.823283      7.220554
  H      -4.429669     -6.545061      7.215326
  H      -2.731865     -8.362043      6.801532
  H      -0.990501     -7.939694      6.838942
  H      -2.008860     -7.644989      8.246620
  N      -3.733283     -3.558109      5.313384
  H      -3.666787     -2.798948      5.997148
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.702990607965
  N      -2.954559     -4.051991      2.570565
  C      -3.141938     -4.780771      1.304534
  C      -2.870900     -6.249412      1.528804
  N      -3.649025     -6.710960      2.692998
  C      -5.050836     -7.024954      2.347135
  C      -5.910597     -6.747860      3.559291
  N      -5.669413     -5.375856      4.044881
  Mo     -3.759101     -4.878577      4.198898
  N      -2.707823     -6.242740      5.184229
  C      -1.974952     -7.210137      4.353528
  C      -2.967708     -7.824269      3.389741
  H      -1.520590     -8.000416      4.959367
  H      -1.151161     -6.718628      3.805814
  H      -3.715959     -8.391704      3.958942
  H      -2.491602     -8.503804      2.662937
  H      -6.963445     -6.887053      3.280883
  H      -5.697160     -7.478454      4.360239
  H      -5.360343     -6.364849      1.525763
  H      -5.144245     -8.069607      2.004749
  H      -2.442467     -4.439598      0.536300
  H      -4.157804     -4.619061      0.902030
  H      -1.804870     -6.378881      1.760467
  H      -3.105669     -6.852798      0.634842
  C       0.288412      1.058900      0.985586
  C      -0.363011     -0.216184      1.527559
  C      -1.347878     -0.927819      0.573340
  C      -2.541130     -0.011716      0.242128
  C      -0.633056     -1.241901     -0.758562
  C      -1.824236     -2.333698      1.078737
  C      -2.360607     -2.626041      2.509907
  C      -1.204072     -2.609637      3.519082
  C      -3.436233     -1.602059      2.882317
  C      -6.468209     -2.478175      0.496361
  C      -6.629949     -3.492349      1.627105
  C      -7.955033     -3.431683      2.414951
  C      -8.198272     -2.018189      2.974706
  C      -9.133103     -3.763787      1.477271
  C      -8.002278     -4.525876      3.518764
  C      -6.912146     -4.732564      4.616434
  C      -7.503867     -5.693310      5.673902
  C      -6.610938     -3.424853      5.340696
  C      -1.164298     -2.714876      9.849155
  C      -1.601475     -3.500091      8.611974
  C      -0.652680     -4.633102      8.143689
  C      -0.469890     -5.687146      9.245024
  C       0.729232     -4.034736      7.816845
  C      -1.162755     -5.228982      6.799758
  C      -2.364616     -6.208590      6.662638
  C      -3.630512     -5.829913      7.445721
  C      -1.993242     -7.625106      7.145292
  H      -0.458642      1.817784      0.711634
  H       0.939503      1.503291      1.751610
  H       0.910064      0.862425      0.101403
  H       0.431160     -0.929071      1.806307
  H      -0.892416      0.045704      2.457743
  H      -3.284798     -0.548240     -0.366434
  H      -3.047683      0.371968      1.136398
  H      -2.203932      0.855174     -0.342173
  H       0.284660     -1.825739     -0.589714
  H      -0.361303     -0.321463     -1.291214
  H      -1.289832     -1.825519     -1.421807
  H      -2.611447     -2.599815      0.359121
  H      -0.985256     -3.029313      0.906575
  H      -0.737177     -1.621425      3.572039
  H      -0.436286     -3.340864      3.228537
  H      -1.558043     -2.866529      4.523931
  H      -3.893245     -1.845085      3.847504
  H      -2.989505     -0.603712      2.967830
  H      -4.225769     -1.562308      2.120497
  H      -5.501207     -2.617017     -0.010852
  H      -7.253877     -2.575835     -0.265852
  H      -6.492831     -1.444466      0.869196
  H      -5.794845     -3.371921      2.332516
  H      -6.532076     -4.511942      1.215300
  H      -8.443101     -1.320621      2.161662
  H      -9.049503     -2.019421      3.671823
  H      -7.327187     -1.612547      3.504133
  H     -10.078726     -3.793818      2.039680
  H      -8.994182     -4.744411      0.996307
  H      -9.244266     -3.008602      0.687174
  H      -8.142650     -5.487950      3.000600
  H      -8.941946     -4.367439      4.073975
  H      -6.732183     -5.966130      6.407677
  H      -7.909979     -6.613237      5.232887
  H      -8.323764     -5.193312      6.206780
  H      -7.561001     -2.962089      5.636577
  H      -6.029069     -3.611345      6.252318
  H      -6.064418     -2.711058      4.715499
  H      -1.041959     -3.369094     10.724012
  H      -0.216528     -2.181654      9.692555
  H      -1.923149     -1.962834     10.109098
  H      -1.727817     -2.799301      7.767080
  H      -2.595829     -3.925587      8.808382
  H       0.115271     -6.541921      8.876280
  H      -1.430909     -6.065364      9.622306
  H       0.073919     -5.262791     10.100463
  H       1.421120     -4.821069      7.479836
  H       1.176816     -3.553393      8.696744
  H       0.655488     -3.281668      7.016326
  H      -0.309385     -5.747211      6.328570
  H      -1.383346     -4.367773      6.150923
  H      -3.437104     -5.887891      8.523518
  H      -3.994305     -4.824760      7.218151
  H      -4.430440     -6.546371      7.207422
  H      -2.728615     -8.363627      6.793467
  H      -0.988217     -7.939057      6.834837
  H      -2.009035     -7.646643      8.240060
  N      -3.729440     -3.555488      5.312578
  H      -3.661775     -2.797333      5.997115
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.703000460804
  N      -2.956379     -4.051715      2.569491
  C      -3.146403     -4.779645      1.303448
  C      -2.873342     -6.248359      1.526163
  N      -3.648868     -6.710908      2.691718
  C      -5.050968     -7.025923      2.348254
  C      -5.908905     -6.749881      3.561892
  N      -5.669009     -5.377119      4.046423
  Mo     -3.758982     -4.878419      4.198603
  N      -2.706605     -6.242240      5.182716
  C      -1.972976     -7.208174      4.351302
  C      -2.965147     -7.823555      3.387492
  H      -1.517455     -7.998189      4.956758
  H      -1.150013     -6.715177      3.803679
  H      -3.711833     -8.393168      3.956613
  H      -2.488073     -8.501500      2.659842
  H      -6.962089     -6.890555      3.285494
  H      -5.692879     -7.479957      4.362529
  H      -5.362006     -6.365722      1.527653
  H      -5.144486     -8.070549      2.005922
  H      -2.449518     -4.437589      0.533178
  H      -4.163364     -4.618671      0.903821
  H      -1.806695     -6.376984      1.755498
  H      -3.109407     -6.851358      0.632317
  C       0.294953      1.053998      0.985888
  C      -0.358831     -0.219903      1.527238
  C      -1.346167     -0.928626      0.573396
  C      -2.537428     -0.009116      0.244601
  C      -0.633491     -1.242981     -0.759418
  C      -1.824670     -2.334190      1.077783
  C      -2.360211     -2.626701      2.509091
  C      -1.202571     -2.613355      3.517367
  C      -3.433603     -1.600819      2.883559
  C      -6.470764     -2.476492      0.497687
  C      -6.630779     -3.491407      1.628094
  C      -7.955525     -3.432132      2.416649
  C      -8.199669     -2.019329      2.977912
  C      -9.133699     -3.764554      1.479401
  C      -8.001583     -4.527665      3.519413
  C      -6.911806     -4.733618      4.617211
  C      -7.503410     -5.693542      5.675556
  C      -6.610145     -3.425631      5.340782
  C      -1.173073     -2.715789      9.849785
  C      -1.606082     -3.499725      8.610216
  C      -0.654781     -4.630730      8.142636
  C      -0.470275     -5.684079      9.243965
  C       0.725681     -4.028787      7.816238
  C      -1.163278     -5.227597      6.798750
  C      -2.363983     -6.208283      6.661267
  C      -3.630464     -5.831246      7.444351
  C      -1.990772     -7.624456      7.143272
  H      -0.450519      1.814512      0.713016
  H       0.947721      1.496371      1.751641
  H       0.915636      0.857041      0.101258
  H       0.433735     -0.934790      1.804762
  H      -0.886781      0.042178      2.458005
  H      -3.283028     -0.542721     -0.364056
  H      -3.042381      0.374260      1.139737
  H      -2.198584      0.857534     -0.338940
  H       0.283012     -1.829028     -0.591725
  H      -0.360264     -0.322712     -1.291581
  H      -1.292227     -1.824202     -1.422574
  H      -2.613681     -2.597382      0.358895
  H      -0.987795     -3.031668      0.903596
  H      -0.734399     -1.625884      3.571129
  H      -0.436272     -3.345652      3.225555
  H      -1.556175     -2.871016      4.522248
  H      -3.889536     -1.842943      3.849257
  H      -2.984333     -0.603472      2.968595
  H      -4.224135     -1.559038      2.122843
  H      -5.504243     -2.614888     -0.010560
  H      -7.256946     -2.574007     -0.264033
  H      -6.495252     -1.442992      0.871207
  H      -5.795429     -3.370352      2.332995
  H      -6.532675     -4.510726      1.215795
  H      -8.446051     -1.321096      2.165829
  H      -9.049846     -2.021961      3.676363
  H      -7.328144     -1.613567      3.506293
  H     -10.079364     -3.794711      2.041716
  H      -8.994762     -4.745270      0.998492
  H      -9.245012     -3.009525      0.689146
  H      -8.139719     -5.489612      3.000559
  H      -8.941950     -4.371491      4.074026
  H      -6.732096     -5.965496      6.410130
  H      -7.909190     -6.613710      5.235155
  H      -8.323516     -5.192722      6.207674
  H      -7.560135     -2.962413      5.637009
  H      -6.027771     -3.612694      6.252112
  H      -6.063583     -2.711862      4.715378
  H      -1.057057     -3.370168     10.725387
  H      -0.222973     -2.185234      9.697827
  H      -1.931114     -1.961627     10.105590
  H      -1.730876     -2.797571      7.766136
  H      -2.600504     -3.926617      8.803440
  H       0.117479     -6.537388      8.876057
  H      -1.430304     -6.064677      9.620922
  H       0.071819     -5.257548     10.099391
  H       1.419358     -4.813399      7.479132
  H       1.171823     -3.546821      8.696492
  H       0.650681     -3.275455      7.016110
  H      -0.309299     -5.744636      6.327767
  H      -1.384820     -4.366599      6.150312
  H      -3.438627     -5.891487      8.522292
  H      -3.993550     -4.825592      7.219024
  H      -4.430147     -6.546849      7.203357
  H      -2.726383     -8.363952      6.793598
  H      -0.986032     -7.938298      6.831248
  H      -2.004280     -7.644577      8.238335
  N      -3.728007     -3.555721      5.312893
  H      -3.659676     -2.798554      5.998469
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.703009757736
  N      -2.956914     -4.049959      2.565476
  C      -3.152673     -4.776867      1.300052
  C      -2.876338     -6.245658      1.520770
  N      -3.647076     -6.709509      2.689051
  C      -5.049975     -7.026703      2.350681
  C      -5.904010     -6.751468      3.567380
  N      -5.666109     -5.377046      4.049038
  Mo     -3.756476     -4.875762      4.196603
  N      -2.702211     -6.238731      5.179021
  C      -1.967258     -7.202702      4.346554
  C      -2.958983     -7.820530      3.383443
  H      -1.509866     -7.992278      4.951311
  H      -1.145702     -6.707661      3.798552
  H      -3.702970     -8.393244      3.953278
  H      -2.480701     -8.496449      2.654548
  H      -6.958006     -6.895169      3.295298
  H      -5.682800     -7.480064      4.367843
  H      -5.364144     -6.367086      1.530890
  H      -5.144050     -8.071695      2.009426
  H      -2.460602     -4.433793      0.525739
  H      -4.171880     -4.617031      0.905971
  H      -1.808459     -6.372558      1.745777
  H      -3.114907     -6.848454      0.627536
  C       0.305889      1.046720      0.976989
  C      -0.351265     -0.224780      1.518768
  C      -1.344167     -0.929159      0.567384
  C      -2.532969     -0.004595      0.243570
  C      -0.636977     -1.244698     -0.768003
  C      -1.825616     -2.333714      1.071871
  C      -2.357577     -2.626363      2.504357
  C      -1.196953     -2.617660      3.509756
  C      -3.427195     -1.597639      2.883871
  C      -6.475382     -2.471346      0.503923
  C      -6.632229     -3.488991      1.632527
  C      -7.956861     -3.433914      2.421529
  C      -8.204800     -2.022345      2.984971
  C      -9.134302     -3.769035      1.484432
  C      -7.999117     -4.531329      3.523104
  C      -6.908366     -4.733743      4.620137
  C      -7.497702     -5.691904      5.681487
  C      -6.605854     -3.424359      5.341265
  C      -1.193772     -2.723592      9.860551
  C      -1.615966     -3.500486      8.612690
  C      -0.660950     -4.629317      8.147090
  C      -0.477796     -5.684116      9.247172
  C       0.719157     -4.023610      7.825932
  C      -1.164671     -5.224124      6.800619
  C      -2.362932     -6.206743      6.658324
  C      -3.632409     -5.834871      7.438947
  C      -1.987013     -7.623305      7.137715
  H      -0.437215      1.809597      0.705744
  H       0.961638      1.486417      1.741615
  H       0.924341      0.848239      0.091319
  H       0.438949     -0.942955      1.793482
  H      -0.875369      0.038183      2.451318
  H      -3.283280     -0.534306     -0.362947
  H      -3.033541      0.379718      1.140670
  H      -2.192470      0.860864     -0.340966
  H       0.278339     -1.833521     -0.603031
  H      -0.362679     -0.324910     -1.300789
  H      -1.299720     -1.823108     -1.429633
  H      -2.618677     -2.592404      0.355526
  H      -0.992289     -3.034250      0.893310
  H      -0.725992     -1.631495      3.563432
  H      -0.433792     -3.352286      3.215408
  H      -1.549076     -2.875290      4.515282
  H      -3.878289     -1.837724      3.852235
  H      -2.974164     -0.601851      2.965716
  H      -4.221652     -1.553644      2.127275
  H      -5.509113     -2.607261     -0.005536
  H      -7.261568     -2.568429     -0.257600
  H      -6.501006     -1.438937      0.880147
  H      -5.796847     -3.366856      2.337184
  H      -6.532589     -4.507384      1.218270
  H      -8.455156     -1.323684      2.174388
  H      -9.053031     -2.028724      3.685744
  H      -7.333301     -1.614511      3.511728
  H     -10.080110     -3.801200      2.046359
  H      -8.993242     -4.749699      1.003484
  H      -9.247149     -3.014358      0.693812
  H      -8.132930     -5.493511      3.003478
  H      -8.940179     -4.379648      4.077531
  H      -6.725556     -5.961641      6.415749
  H      -7.903550     -6.613045      5.243165
  H      -8.317012     -5.189908      6.213674
  H      -7.555208     -2.961782      5.640043
  H      -6.020370     -3.610843      6.250649
  H      -6.061852     -2.710339      4.714115
  H      -1.093379     -3.381070     10.735790
  H      -0.238338     -2.199100      9.722024
  H      -1.949902     -1.965090     10.108541
  H      -1.731890     -2.793280      7.771319
  H      -2.612551     -3.927226      8.794477
  H       0.114574     -6.534783      8.880508
  H      -1.438064     -6.068426      9.620102
  H       0.059557     -5.256860     10.105280
  H       1.415425     -4.806037      7.489038
  H       1.161648     -3.542932      8.708669
  H       0.645070     -3.268425      7.027371
  H      -0.308799     -5.737907      6.329681
  H      -1.386917     -4.361663      6.154414
  H      -3.444360     -5.898441      8.517549
  H      -3.996979     -4.828878      7.216030
  H      -4.429733     -6.551453      7.192295
  H      -2.720092     -8.363567      6.785305
  H      -0.981153     -7.934656      6.827278
  H      -2.002408     -7.645125      8.232550
  N      -3.723567     -3.553201      5.310807
  H      -3.653537     -2.798547      5.998636
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.703013765980
  N      -2.958026     -4.049311      2.564727
  C      -3.156366     -4.775409      1.299367
  C      -2.878575     -6.244032      1.518730
  N      -3.646867     -6.709001      2.688062
  C      -5.050225     -7.026950      2.352228
  C      -5.902109     -6.752477      3.570590
  N      -5.665125     -5.377537      4.051157
  Mo     -3.755601     -4.875409      4.196594
  N      -2.699778     -6.238525      5.177079
  C      -1.964506     -7.201228      4.343466
  C      -2.956504     -7.819485      3.380845
  H      -1.506000     -7.990875      4.947193
  H      -1.143912     -6.705135      3.795044
  H      -3.699036     -8.393810      3.950828
  H      -2.477941     -8.494029      2.650944
  H      -6.956417     -6.897855      3.300749
  H      -5.678032     -7.480443      4.370816
  H      -5.366197     -6.367109      1.533314
  H      -5.144554     -8.071799      2.010837
  H      -2.466551     -4.431516      0.523417
  H      -4.176494     -4.615906      0.907838
  H      -1.810271     -6.370014      1.741782
  H      -3.118240     -6.846457      0.625561
  C       0.311443      1.041829      0.973496
  C      -0.347451     -0.228494      1.515619
  C      -1.343529     -0.930234      0.565637
  C      -2.531049     -0.003017      0.244654
  C      -0.639410     -1.246463     -0.771288
  C      -1.827166     -2.333947      1.070292
  C      -2.356889     -2.626608      2.503462
  C      -1.194696     -2.620435      3.507096
  C      -3.424265     -1.596488      2.885525
  C      -6.475631     -2.468402      0.506617
  C      -6.632114     -3.487551      1.634151
  C      -7.956584     -3.433785      2.423423
  C      -8.205304     -2.022951      2.988017
  C      -9.133963     -3.768917      1.486474
  C      -7.997992     -4.532351      3.523956
  C      -6.907560     -4.734160      4.621792
  C      -7.497678     -5.691935      5.683045
  C      -6.605086     -3.425060      5.342941
  C      -1.205763     -2.725852      9.863794
  C      -1.621156     -3.499271      8.611539
  C      -0.663721     -4.626730      8.147624
  C      -0.480662     -5.681397      9.247686
  C       0.715763     -4.018890      7.828695
  C      -1.164753     -5.221843      6.800306
  C      -2.360783     -6.206995      6.656612
  C      -3.631721     -5.838711      7.436396
  C      -1.981635     -7.622904      7.135476
  H      -0.430480      1.806125      0.703271
  H       0.968836      1.480040      1.737559
  H       0.928481      0.842464      0.087020
  H       0.441780     -0.948396      1.788505
  H      -0.869298      0.034901      2.449443
  H      -3.283510     -0.530411     -0.361307
  H      -3.029479      0.381332      1.142993
  H      -2.189622      0.862273     -0.339647
  H       0.275109     -1.837008     -0.608121
  H      -0.364277     -0.327002     -1.304111
  H      -1.304403     -1.823195     -1.432177
  H      -2.622288     -2.590287      0.355396
  H      -0.995743     -3.036182      0.889522
  H      -0.721546     -1.635276      3.560245
  H      -0.433725     -3.356882      3.211673
  H      -1.546246     -2.877517      4.512998
  H      -3.872875     -1.835846      3.855109
  H      -2.969691     -0.601373      2.965893
  H      -4.220617     -1.551508      2.131151
  H      -5.509786     -2.604045     -0.003713
  H      -7.262150     -2.564055     -0.254671
  H      -6.500496     -1.436457      0.884536
  H      -5.796530     -3.366143      2.338497
  H      -6.532777     -4.505441      1.218590
  H      -8.458083     -1.324210      2.178429
  H      -9.052063     -2.030998      3.690389
  H      -7.333388     -1.614217      3.513447
  H     -10.079672     -3.801805      2.048275
  H      -8.992592     -4.749048      1.005056
  H      -9.247218     -3.014094      0.696355
  H      -8.129573     -5.494084      3.003246
  H      -8.940006     -4.382990      4.077571
  H      -6.725865     -5.961364      6.417791
  H      -7.903351     -6.612905      5.244560
  H      -8.317372     -5.189884      6.214549
  H      -7.554645     -2.962185      5.641400
  H      -6.019986     -3.612296      6.252576
  H      -6.060429     -2.711028      4.716191
  H      -1.114452     -3.384913     10.738768
  H      -0.247489     -2.204627      9.733299
  H      -1.961044     -1.965019     10.107094
  H      -1.732108     -2.789844      7.771512
  H      -2.618801     -3.926132      8.786660
  H       0.113990     -6.530777      8.881793
  H      -1.440785     -6.067600      9.618753
  H       0.054302     -5.253431     10.106937
  H       1.413742     -4.800278      7.492977
  H       1.156040     -3.537297      8.712011
  H       0.641599     -3.264046      7.029927
  H      -0.307675     -5.733604      6.329648
  H      -1.388128     -4.359363      6.154551
  H      -3.445494     -5.904215      8.515257
  H      -3.997501     -4.832905      7.214875
  H      -4.427374     -6.556133      7.186541
  H      -2.713800     -8.364551      6.783227
  H      -0.975333     -7.932020      6.823877
  H      -1.996172     -7.645097      8.230537
  N      -3.721260     -3.553623      5.311980
  H      -3.650011     -2.800244      6.001309
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.703017262624
  N      -2.957988     -4.048794      2.563512
  C      -3.157849     -4.774673      1.298417
  C      -2.879407     -6.243112      1.517409
  N      -3.646354     -6.708589      2.687320
  C      -5.050109     -7.026828      2.353117
  C      -5.900542     -6.752573      3.572611
  N      -5.664009     -5.377343      4.052376
  Mo     -3.754518     -4.874727      4.196032
  N      -2.697781     -6.237993      5.175567
  C      -1.962507     -7.200436      4.341612
  C      -2.954887     -7.818692      3.379340
  H      -1.503944     -7.990377      4.944921
  H      -1.142106     -6.704330      3.792946
  H      -3.696808     -8.393590      3.949568
  H      -2.476261     -8.492836      2.649074
  H      -6.955101     -6.899251      3.304438
  H      -5.674345     -7.480041      4.372739
  H      -5.367289     -6.366785      1.534740
  H      -5.144698     -8.071609      2.011640
  H      -2.469256     -4.430369      0.521579
  H      -4.178522     -4.615324      0.908226
  H      -1.810836     -6.368432      1.739523
  H      -3.119594     -6.845585      0.624433
  C       0.315164      1.038925      0.968816
  C      -0.344770     -0.230682      1.511674
  C      -1.343462     -0.930472      0.563149
  C      -2.530300     -0.001490      0.244499
  C      -0.641924     -1.246917     -0.775078
  C      -1.828466     -2.333666      1.068161
  C      -2.355601     -2.626647      2.502115
  C      -1.191895     -2.622507      3.503859
  C      -3.421152     -1.595695      2.886794
  C      -6.475866     -2.465290      0.510651
  C      -6.632255     -3.486600      1.636182
  C      -7.956740     -3.434369      2.425294
  C      -8.206757     -2.024007      2.990258
  C      -9.133639     -3.770297      1.488057
  C      -7.997038     -4.533340      3.525325
  C      -6.906337     -4.734096      4.623247
  C      -7.496438     -5.691573      5.684803
  C      -6.603835     -3.424804      5.343914
  C      -1.215521     -2.729400      9.868360
  C      -1.624702     -3.498180      8.611259
  C      -0.666004     -4.625248      8.149010
  C      -0.484189     -5.680003      9.249185
  C       0.713575     -4.016755      7.832539
  C      -1.164868     -5.219995      6.800675
  C      -2.359400     -6.206748      6.655366
  C      -3.631865     -5.840779      7.433753
  C      -1.978514     -7.622361      7.133728
  H      -0.426181      1.804247      0.699377
  H       0.973986      1.476250      1.732347
  H       0.930891      0.838804      0.081380
  H       0.444002     -0.951863      1.782822
  H      -0.864504      0.033042      2.446701
  H      -3.283929     -0.527137     -0.361382
  H      -3.027413      0.382620      1.143708
  H      -2.188284      0.864068     -0.339005
  H       0.272528     -1.838251     -0.613624
  H      -0.366846     -0.327370     -1.308065
  H      -1.308525     -1.822907     -1.435126
  H      -2.625378     -2.588509      0.354800
  H      -0.998232     -3.036982      0.885404
  H      -0.716572     -1.638368      3.556382
  H      -0.432980     -3.360651      3.207435
  H      -1.543030     -2.878813      4.510093
  H      -3.866677     -1.834510      3.857883
  H      -2.965824     -0.600796      2.965149
  H      -4.219861     -1.550598      2.135009
  H      -5.510248     -2.599974     -0.000186
  H      -7.262592     -2.559188     -0.250650
  H      -6.500282     -1.434241      0.891069
  H      -5.796532     -3.366319      2.340609
  H      -6.533036     -4.503736      1.218711
  H      -8.461564     -1.325667      2.180958
  H      -9.052698     -2.033393      3.693668
  H      -7.334875     -1.613942      3.514927
  H     -10.079554     -3.803309      2.049599
  H      -8.991602     -4.750567      1.007042
  H      -9.246999     -3.015864      0.697493
  H      -8.127147     -5.494964      3.004025
  H      -8.939391     -4.385595      4.078786
  H      -6.724513     -5.960116      6.419722
  H      -7.901696     -6.612948      5.246601
  H      -8.316535     -5.189816      6.215811
  H      -7.553303     -2.962159      5.642810
  H      -6.018333     -3.611838      6.253280
  H      -6.059581     -2.710738      4.716855
  H      -1.133387     -3.390881     10.742379
  H      -0.254206     -2.211791      9.746225
  H      -1.969525     -1.966045     10.107911
  H      -1.729345     -2.786114      7.772759
  H      -2.623980     -3.924061      8.778985
  H       0.111802     -6.528762      8.884034
  H      -1.444719     -6.067044      9.618227
  H       0.048764     -5.252159     10.109731
  H       1.412693     -4.797859      7.498571
  H       1.151871     -3.534181      8.716291
  H       0.640103     -3.262587      7.033119
  H      -0.306959     -5.730414      6.330180
  H      -1.388550     -4.357242      6.155383
  H      -3.447828     -5.908101      8.513149
  H      -3.998045     -4.834903      7.212937
  H      -4.426483     -6.558652      7.180543
  H      -2.709453     -8.364476      6.779878
  H      -0.971613     -7.929384      6.822153
  H      -1.993984     -7.646027      8.228644
  N      -3.719406     -3.553338      5.311761
  H      -3.646935     -2.801184      6.002215
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.703019522893
  N      -2.958587     -4.048245      2.561848
  C      -3.159839     -4.773850      1.296801
  C      -2.880676     -6.242129      1.515259
  N      -3.646058     -6.708144      2.685919
  C      -5.050050     -7.027002      2.353265
  C      -5.899241     -6.753149      3.573776
  N      -5.662914     -5.377857      4.053251
  Mo     -3.753650     -4.874283      4.194776
  N      -2.695292     -6.237306      5.173235
  C      -1.960295     -7.199417      4.338816
  C      -2.953331     -7.817737      3.377177
  H      -1.501436     -7.989576      4.941641
  H      -1.140244     -6.703195      3.789753
  H      -3.694464     -8.392981      3.948032
  H      -2.474956     -8.491686      2.646584
  H      -6.954001     -6.900802      3.307017
  H      -5.671337     -7.480406      4.373707
  H      -5.368615     -6.366876      1.535426
  H      -5.144422     -8.071733      2.011554
  H      -2.472475     -4.428968      0.519232
  H      -4.181059     -4.614632      0.908036
  H      -1.811812     -6.366945      1.736329
  H      -3.121494     -6.844699      0.622481
  C       0.321234      1.034365      0.965305
  C      -0.340523     -0.234478      1.508090
  C      -1.342817     -0.930946      0.561008
  C      -2.528514      0.000684      0.245710
  C      -0.644926     -1.247607     -0.779040
  C      -1.829771     -2.333561      1.065896
  C      -2.354289     -2.626857      2.500677
  C      -1.188974     -2.625495      3.500469
  C      -3.417410     -1.594741      2.888338
  C      -6.475753     -2.461358      0.516136
  C      -6.632344     -3.485348      1.639352
  C      -7.957062     -3.435064      2.428298
  C      -8.208779     -2.025408      2.994084
  C      -9.133377     -3.771528      1.490497
  C      -7.996411     -4.534571      3.527693
  C      -6.905053     -4.735083      4.625132
  C      -7.494302     -5.692797      5.686996
  C      -6.602668     -3.425608      5.345499
  C      -1.226688     -2.729850      9.870269
  C      -1.629590     -3.495397      8.609181
  C      -0.669378     -4.622537      8.149971
  C      -0.489844     -5.676890      9.251051
  C       0.710777     -4.013680      7.836649
  C      -1.164963     -5.217701      6.800547
  C      -2.357533     -6.206556      6.653257
  C      -3.631909     -5.843950      7.430367
  C      -1.974290     -7.621729      7.130842
  H      -0.418894      1.801716      0.697796
  H       0.982071      1.469502      1.728274
  H       0.934952      0.833711      0.076626
  H       0.447288     -0.957836      1.776579
  H      -0.857475      0.029333      2.444640
  H      -3.284295     -0.522817     -0.359566
  H      -3.023176      0.384733      1.146345
  H      -2.185801      0.866565     -0.337146
  H       0.268412     -1.841200     -0.620373
  H      -0.368726     -0.328111     -1.311287
  H      -1.314118     -1.821361     -1.438407
  H      -2.628519     -2.586677      0.354010
  H      -1.000992     -3.038066      0.881012
  H      -0.711058     -1.642578      3.552717
  H      -0.432280     -3.365331      3.202729
  H      -1.539671     -2.881277      4.507043
  H      -3.860849     -1.833736      3.860318
  H      -2.960802     -0.600431      2.966249
  H      -4.217871     -1.548227      2.138576
  H      -5.509847     -2.594437      0.005330
  H      -7.262209     -2.553734     -0.245662
  H      -6.500583     -1.431257      0.899245
  H      -5.796595     -3.366587      2.344129
  H      -6.532904     -4.501627      1.219538
  H      -8.464943     -1.327074      2.185269
  H      -9.054535     -2.036510      3.697680
  H      -7.337483     -1.614239      3.518893
  H     -10.079318     -3.806010      2.051874
  H      -8.990124     -4.751176      1.008787
  H      -9.247405     -3.016660      0.700559
  H      -8.126055     -5.495970      3.005798
  H      -8.938668     -4.387694      4.081593
  H      -6.721889     -5.960557      6.421706
  H      -7.899007     -6.614675      5.249154
  H      -8.314780     -5.191703      6.218009
  H      -7.552124     -2.963436      5.644961
  H      -6.016694     -3.612049      6.254637
  H      -6.059114     -2.711395      4.718015
  H      -1.151362     -3.393278     10.743424
  H      -0.263513     -2.214029      9.755221
  H      -1.980575     -1.965358     10.106769
  H      -1.728033     -2.781587      7.771358
  H      -2.630391     -3.920374      8.769873
  H       0.107184     -6.525567      8.887363
  H      -1.451285     -6.064113      9.617821
  H       0.040974     -5.249059     10.112919
  H       1.411518     -4.794812      7.506124
  H       1.146188     -3.529017      8.720737
  H       0.638809     -3.261098      7.035539
  H      -0.305507     -5.726669      6.331137
  H      -1.388678     -4.355067      6.155069
  H      -3.449729     -5.912242      8.510038
  H      -4.000190     -4.838752      7.209615
  H      -4.424513     -6.563238      7.174675
  H      -2.704063     -8.364516      6.776055
  H      -0.966972     -7.926382      6.818563
  H      -1.989861     -7.646845      8.225636
  N      -3.717990     -3.553680      5.311391
  H      -3.644531     -2.802718      6.003063
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.703020543197
  N      -2.958217     -4.048706      2.561723
  C      -3.158638     -4.774722      1.296698
  C      -2.879913     -6.243002      1.515743
  N      -3.645863     -6.708656      2.686185
  C      -5.049827     -7.027012      2.352969
  C      -5.899495     -6.752969      3.573107
  N      -5.662724     -5.377945      4.053004
  Mo     -3.753417     -4.874657      4.194609
  N      -2.695199     -6.237738      5.173449
  C      -1.960647     -7.200456      4.339442
  C      -2.953928     -7.818464      3.377829
  H      -1.502316     -7.990702      4.942572
  H      -1.140228     -6.704873      3.790308
  H      -3.695523     -8.393002      3.948858
  H      -2.475855     -8.493054      2.647580
  H      -6.954214     -6.900239      3.305916
  H      -5.672151     -7.480480      4.373000
  H      -5.368013     -6.366717      1.535081
  H      -5.144188     -8.071703      2.011039
  H      -2.470541     -4.430058      0.519705
  H      -4.179557     -4.615387      0.907073
  H      -1.811138     -6.368049      1.737381
  H      -3.120427     -6.845846      0.623042
  C       0.320653      1.034368      0.964548
  C      -0.341366     -0.234462      1.507472
  C      -1.344180     -0.930484      0.560675
  C      -2.530015      0.001205      0.246199
  C      -0.646970     -1.246598     -0.779827
  C      -1.830784     -2.333334      1.065368
  C      -2.354008     -2.627118      2.500550
  C      -1.188067     -2.626219      3.499501
  C      -3.416751     -1.595193      2.889406
  C      -6.474621     -2.460390      0.517088
  C      -6.631890     -3.485610      1.639004
  C      -7.956487     -3.435011      2.428128
  C      -8.207853     -2.025127      2.993583
  C      -9.132901     -3.771244      1.490269
  C      -7.996137     -4.534147      3.527783
  C      -6.904736     -4.735079      4.625043
  C      -7.493814     -5.692932      5.686783
  C      -6.602149     -3.425630      5.345467
  C      -1.228186     -2.731021      9.871415
  C      -1.629483     -3.494616      8.608637
  C      -0.669422     -4.622112      8.149852
  C      -0.490323     -5.676268      9.251165
  C       0.710949     -4.013531      7.836721
  C      -1.164885     -5.217517      6.800497
  C      -2.357358     -6.206475      6.653513
  C      -3.631942     -5.843540      7.430521
  C      -1.974074     -7.621405      7.131534
  H      -0.419335      1.801980      0.697007
  H       0.981579      1.469396      1.727559
  H       0.934290      0.833500      0.075850
  H       0.446409     -0.958161      1.775347
  H      -0.857760      0.029374      2.444283
  H      -3.285398     -0.521845     -0.359830
  H      -3.024891      0.384269      1.147125
  H      -2.187340      0.867880     -0.335402
  H       0.266772     -1.839920     -0.621954
  H      -0.371383     -0.326717     -1.312009
  H      -1.316400     -1.820567     -1.438838
  H      -2.630027     -2.586488      0.354113
  H      -1.001974     -3.037607      0.879641
  H      -0.709248     -1.643701      3.551227
  H      -0.432073     -3.366649      3.201530
  H      -1.538657     -2.881434      4.506272
  H      -3.858756     -1.834112      3.862061
  H      -2.960489     -0.600636      2.966475
  H      -4.218359     -1.549165      2.140796
  H      -5.508987     -2.593561      0.005904
  H      -7.261521     -2.551108     -0.244521
  H      -6.498397     -1.430806      0.901578
  H      -5.795924     -3.368360      2.343886
  H      -6.533219     -4.501485      1.218014
  H      -8.463867     -1.326934      2.184462
  H      -9.053777     -2.035776      3.697130
  H      -7.336488     -1.614062      3.518371
  H     -10.078892     -3.804760      2.051681
  H      -8.990205     -4.751326      1.009168
  H      -9.246353     -3.016701      0.699854
  H      -8.126539     -5.495648      3.006140
  H      -8.938075     -4.386458      4.081963
  H      -6.721492     -5.960317      6.421644
  H      -7.898014     -6.615131      5.249132
  H      -8.314668     -5.192218      6.217479
  H      -7.551459     -2.963443      5.645042
  H      -6.016165     -3.611801      6.254600
  H      -6.058649     -2.711536      4.717889
  H      -1.155785     -3.395653     10.743907
  H      -0.263928     -2.216518      9.759189
  H      -1.981406     -1.965653     10.107291
  H      -1.725507     -2.779774      7.771386
  H      -2.630969     -3.918977      8.766752
  H       0.106428     -6.525219      8.887654
  H      -1.451934     -6.063162      9.617784
  H       0.040502     -5.248498     10.113035
  H       1.412103     -4.794944      7.507690
  H       1.145716     -3.527554      8.720403
  H       0.639312     -3.262051      7.034581
  H      -0.305330     -5.726525      6.331178
  H      -1.388584     -4.355050      6.154819
  H      -3.450711     -5.912961      8.510358
  H      -3.999142     -4.837975      7.210175
  H      -4.425105     -6.561857      7.173525
  H      -2.703853     -8.364419      6.776977
  H      -0.966720     -7.925793      6.818972
  H      -1.989516     -7.646335      8.226402
  N      -3.717651     -3.554134      5.311164
  H      -3.643371     -2.803579      6.003106
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.703021743087
  N      -2.958854     -4.048719      2.561124
  C      -3.159144     -4.774864      1.296021
  C      -2.879936     -6.243041      1.515061
  N      -3.645562     -6.708750      2.685730
  C      -5.049473     -7.027335      2.352563
  C      -5.899334     -6.753482      3.572585
  N      -5.662516     -5.378556      4.052796
  Mo     -3.753400     -4.874781      4.194056
  N      -2.694148     -6.237315      5.172640
  C      -1.959826     -7.199985      4.338578
  C      -2.953344     -7.818381      3.377378
  H      -1.500982     -7.989935      4.941711
  H      -1.139760     -6.704267      3.789021
  H      -3.694667     -8.392794      3.948855
  H      -2.475500     -8.493142      2.647165
  H      -6.954013     -6.900613      3.305198
  H      -5.672215     -7.481164      4.372386
  H      -5.367852     -6.367114      1.534712
  H      -5.143469     -8.072035      2.010514
  H      -2.471258     -4.429921      0.519006
  H      -4.180168     -4.615833      0.906680
  H      -1.811117     -6.367938      1.736476
  H      -3.120470     -6.846042      0.622476
  C       0.324065      1.031569      0.963856
  C      -0.339550     -0.236552      1.506607
  C      -1.344468     -0.930423      0.560411
  C      -2.529597      0.002929      0.248323
  C      -0.649371     -1.246046     -0.781268
  C      -1.831685     -2.333330      1.064573
  C      -2.353555     -2.627477      2.500171
  C      -1.186726     -2.628292      3.498128
  C      -3.414987     -1.594973      2.890725
  C      -6.474976     -2.459066      0.518673
  C      -6.632135     -3.485511      1.639568
  C      -7.956581     -3.435282      2.429115
  C      -8.208044     -2.025537      2.994920
  C      -9.133177     -3.771357      1.491341
  C      -7.996143     -4.534512      3.528593
  C      -6.904468     -4.735909      4.625368
  C      -7.492966     -5.694010      5.687159
  C      -6.601838     -3.426440      5.345842
  C      -1.232273     -2.730375      9.871430
  C      -1.631453     -3.493246      8.607565
  C      -0.670711     -4.620681      8.149978
  C      -0.491999     -5.674387      9.251802
  C       0.709701     -4.011540      7.837735
  C      -1.164807     -5.216764      6.800447
  C      -2.356679     -6.206285      6.652765
  C      -3.631846     -5.844251      7.429479
  C      -1.972750     -7.621110      7.130380
  H      -0.414823      1.800608      0.697506
  H       0.986420      1.465018      1.726569
  H       0.936546      0.830235      0.074494
  H       0.447303     -0.961747      1.772914
  H      -0.854394      0.027446      2.444140
  H      -3.285946     -0.518471     -0.357921
  H      -3.023243      0.385041      1.150283
  H      -2.186511      0.870255     -0.332089
  H       0.263790     -1.840698     -0.625275
  H      -0.373266     -0.325949     -1.312733
  H      -1.320329     -1.818506     -1.439914
  H      -2.631944     -2.585668      0.354102
  H      -1.003567     -3.037999      0.877500
  H      -0.706662     -1.646385      3.549895
  H      -0.431765     -3.369401      3.199298
  H      -1.536884     -2.883514      4.505099
  H      -3.856319     -1.834079      3.863594
  H      -2.957972     -0.600775      2.968140
  H      -4.217282     -1.547873      2.142934
  H      -5.509594     -2.592009      0.006922
  H      -7.262373     -2.548682     -0.242640
  H      -6.498226     -1.429832      0.904287
  H      -5.795932     -3.369311      2.344439
  H      -6.533724     -4.501019      1.217445
  H      -8.464009     -1.327115      2.185988
  H      -9.054120     -2.036407      3.698270
  H      -7.336744     -1.614625      3.519884
  H     -10.079155     -3.804530      2.052905
  H      -8.990762     -4.751628      1.010440
  H      -9.246411     -3.016829      0.700809
  H      -8.127218     -5.495928      3.007006
  H      -8.937729     -4.386370      4.083221
  H      -6.720586     -5.961006      6.422112
  H      -7.896607     -6.616550      5.249810
  H      -8.314185     -5.193646      6.217759
  H      -7.551193     -2.964225      5.645402
  H      -6.015887     -3.612324      6.255061
  H      -6.058329     -2.712408      4.718157
  H      -1.161778     -3.395540     10.743686
  H      -0.267583     -2.216188      9.761373
  H      -1.985594     -1.964869     10.106393
  H      -1.725779     -2.777993      7.770413
  H      -2.633245     -3.917644      8.763599
  H       0.105007     -6.523415      8.888899
  H      -1.453735     -6.061357      9.618082
  H       0.038408     -5.246155     10.113698
  H       1.412009     -4.792847      7.510887
  H       1.142890     -3.523831      8.721233
  H       0.638539     -3.261327      7.034354
  H      -0.304473     -5.725376      6.332069
  H      -1.388342     -4.354599      6.154343
  H      -3.451177     -5.913917      8.509382
  H      -3.999477     -4.838823      7.208969
  H      -4.424628     -6.562790      7.171932
  H      -2.702080     -8.364444      6.776017
  H      -0.965350     -7.924941      6.817604
  H      -1.987932     -7.646117      8.225136
  N      -3.717480     -3.554406      5.310821
  H      -3.642552     -2.804231      6.003106
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.703022415539
  N      -2.958868     -4.048961      2.560864
  C      -3.158510     -4.775365      1.295714
  C      -2.879149     -6.243547      1.515022
  N      -3.645053     -6.709075      2.685659
  C      -5.048869     -7.027506      2.351964
  C      -5.899276     -6.753675      3.571566
  N      -5.662120     -5.378965      4.052310
  Mo     -3.753069     -4.875138      4.193738
  N      -2.693554     -6.237375      5.172469
  C      -1.959535     -7.200311      4.338532
  C      -2.953199     -7.818842      3.377546
  H      -1.500424     -7.990004      4.941780
  H      -1.139606     -6.704684      3.788667
  H      -3.694647     -8.392819      3.949303
  H      -2.475699     -8.493943      2.647443
  H      -6.953872     -6.900058      3.303417
  H      -5.673175     -7.481724      4.371293
  H      -5.366835     -6.367310      1.533961
  H      -5.142770     -8.072205      2.009843
  H      -2.470325     -4.430410      0.518944
  H      -4.179439     -4.616506      0.906099
  H      -1.810369     -6.368513      1.736558
  H      -3.119540     -6.846675      0.622488
  C       0.325020      1.030286      0.962414
  C      -0.339265     -0.237473      1.505198
  C      -1.345861     -0.930137      0.559782
  C      -2.530804      0.004067      0.249888
  C      -0.652805     -1.245319     -0.783069
  C      -1.832735     -2.333198      1.063806
  C      -2.353128     -2.627799      2.499879
  C      -1.185412     -2.629712      3.496861
  C      -3.413804     -1.595137      2.892101
  C      -6.474013     -2.458032      0.519442
  C      -6.631532     -3.485532      1.639400
  C      -7.955753     -3.434901      2.429488
  C      -8.206533     -2.025134      2.995701
  C      -9.132842     -3.770252      1.491979
  C      -7.995689     -4.534262      3.528861
  C      -6.903923     -4.736380      4.625341
  C      -7.492165     -5.694788      5.686922
  C      -6.601010     -3.427166      5.346244
  C      -1.235394     -2.730265      9.871940
  C      -1.633111     -3.492687      8.607331
  C      -0.671820     -4.619981      8.150415
  C      -0.493251     -5.673524      9.252386
  C       0.708578     -4.010347      7.838753
  C      -1.164998     -5.216503      6.800755
  C      -2.356516     -6.206354      6.652691
  C      -3.631955     -5.844825      7.429265
  C      -1.972086     -7.620983      7.130453
  H      -0.413363      1.800064      0.696822
  H       0.988221      1.462836      1.724800
  H       0.936839      0.828770      0.072726
  H       0.447206     -0.963571      1.770165
  H      -0.852850      0.026483      2.443396
  H      -3.288089     -0.516301     -0.356257
  H      -3.023236      0.385196      1.152870
  H      -2.187845      0.871919     -0.329881
  H       0.260232     -1.840495     -0.628653
  H      -0.376929     -0.325077     -1.314387
  H      -1.325040     -1.817095     -1.441025
  H      -2.633938     -2.585228      0.354216
  H      -1.004956     -3.037804      0.875335
  H      -0.704399     -1.648260      3.548120
  H      -0.431330     -3.371522      3.197524
  H      -1.534957     -2.884433      4.504196
  H      -3.854161     -1.834294      3.865386
  H      -2.956364     -0.601180      2.969521
  H      -4.216978     -1.547424      2.145291
  H      -5.509125     -2.591620      0.006802
  H      -7.262095     -2.545851     -0.241338
  H      -6.495848     -1.429180      0.906115
  H      -5.795030     -3.370857      2.344161
  H      -6.533968     -4.500688      1.216149
  H      -8.462098     -1.326308      2.187025
  H      -9.052636     -2.035770      3.698936
  H      -7.335016     -1.614890      3.520743
  H     -10.078667     -3.802889      2.053743
  H      -8.991175     -4.750590      1.011067
  H      -9.245780     -3.015623      0.701571
  H      -8.127677     -5.495604      3.007400
  H      -8.936968     -4.385355      4.083790
  H      -6.719879     -5.961750      6.422001
  H      -7.895438     -6.617437      5.249552
  H      -8.313585     -5.194665      6.217524
  H      -7.550282     -2.964889      5.645954
  H      -6.014997     -3.613262      6.255377
  H      -6.057429     -2.713089      4.718713
  H      -1.166213     -3.395721     10.744099
  H      -0.270417     -2.216296      9.763333
  H      -1.988790     -1.964640     10.106204
  H      -1.726493     -2.777111      7.770304
  H      -2.635043     -3.917235      8.762092
  H       0.104015     -6.522489      8.889772
  H      -1.454980     -6.060699      9.618488
  H       0.036907     -5.244946     10.114257
  H       1.411821     -4.791497      7.513449
  H       1.140552     -3.521446      8.722180
  H       0.637766     -3.261004      7.034542
  H      -0.304085     -5.724833      6.333077
  H      -1.388524     -4.354563      6.154332
  H      -3.451541     -5.914401      8.509167
  H      -3.999805     -4.839555      7.208583
  H      -4.424489     -6.563499      7.171643
  H      -2.701342     -8.364891      6.776981
  H      -0.964664     -7.924777      6.817502
  H      -1.986652     -7.645201      8.225344
  N      -3.716839     -3.554876      5.310653
  H      -3.640848     -2.805220      6.003375
109
Coordinates from ORCA-job /scratch/magstr/orcajob__5658560-u5Io/orca E -5660.703023174128
  N      -2.959252     -4.048855      2.560898
  C      -3.158365     -4.775538      1.295779
  C      -2.878562     -6.243628      1.515299
  N      -3.644613     -6.709070      2.685886
  C      -5.048287     -7.027772      2.351780
  C      -5.899221     -6.753933      3.570980
  N      -5.662174     -5.379220      4.051900
  Mo     -3.753225     -4.875086      4.193779
  N      -2.693056     -6.236767      5.172546
  C      -1.959014     -7.199712      4.338657
  C      -2.952681     -7.818693      3.377978
  H      -1.499336     -7.989024      4.941950
  H      -1.139433     -6.703909      3.788442
  H      -3.694048     -8.392529      3.949955
  H      -2.475284     -8.493903      2.647937
  H      -6.953676     -6.899956      3.302115
  H      -5.673910     -7.482068      4.370816
  H      -5.366001     -6.367841      1.533499
  H      -5.141968     -8.072555      2.009854
  H      -2.470201     -4.430511      0.519049
  H      -4.179320     -4.617112      0.906053
  H      -1.809785     -6.368399      1.736896
  H      -3.118770     -6.846900      0.622789
  C       0.326691      1.028523      0.960916
  C      -0.338567     -0.238503      1.504056
  C      -1.346890     -0.929924      0.559490
  C      -2.531468      0.005357      0.251765
  C      -0.655763     -1.244738     -0.784449
  C      -1.833712     -2.332967      1.063410
  C      -2.352918     -2.627928      2.499805
  C      -1.184454     -2.630785      3.495962
  C      -3.412800     -1.594947      2.893232
  C      -6.474236     -2.457300      0.519344
  C      -6.631565     -3.485416      1.638814
  C      -7.955638     -3.434846      2.429133
  C      -8.206247     -2.025122      2.995584
  C      -9.132889     -3.769924      1.491710
  C      -7.995728     -4.534402      3.528351
  C      -6.904110     -4.736806      4.624974
  C      -7.492551     -5.695504      5.686154
  C      -6.601379     -3.427841      5.346373
  C      -1.236331     -2.730508      9.873081
  C      -1.633490     -3.492542      8.608067
  C      -0.672024     -4.619671      8.151145
  C      -0.493304     -5.673317      9.253000
  C       0.708295     -4.009751      7.839717
  C      -1.164888     -5.216119      6.801312
  C      -2.356347     -6.206013      6.652806
  C      -3.631798     -5.844714      7.429313
  C      -1.971793     -7.620717      7.130377
  H      -0.410954      1.799054      0.695798
  H       0.990939      1.460337      1.722880
  H       0.937762      0.826390      0.070874
  H       0.447250     -0.965588      1.767979
  H      -0.850897      0.025766      2.442837
  H      -3.289696     -0.513752     -0.354255
  H      -3.022731      0.385678      1.155669
  H      -2.188431      0.873551     -0.327394
  H       0.257188     -1.840441     -0.631462
  H      -0.380126     -0.324361     -1.315691
  H      -1.329206     -1.815818     -1.441760
  H      -2.635767     -2.584517      0.354609
  H      -1.006344     -3.037666      0.873677
  H      -0.702888     -1.649564      3.547008
  H      -0.430970     -3.372946      3.195941
  H      -1.533278     -2.885523      4.503578
  H      -3.852387     -1.833982      3.866845
  H      -2.954789     -0.601235      2.970569
  H      -4.216619     -1.546652      2.147176
  H      -5.509921     -2.591378      0.005814
  H      -7.263020     -2.544028     -0.240880
  H      -6.495055     -1.428624      0.906632
  H      -5.794903     -3.371386      2.343501
  H      -6.534312     -4.500364      1.214902
  H      -8.461429     -1.326048      2.186976
  H      -9.052519     -2.035674      3.698614
  H      -7.334684     -1.615227      3.520841
  H     -10.078726     -3.802180      2.053431
  H      -8.991578     -4.750358      1.010936
  H      -9.245569     -3.015354      0.701232
  H      -8.127882     -5.495629      3.006833
  H      -8.937061     -4.385407      4.083156
  H      -6.720494     -5.962598      6.421381
  H      -7.895596     -6.618070      5.248497
  H      -8.314121     -5.195604      6.216699
  H      -7.550789     -2.965588      5.645812
  H      -6.015639     -3.614281      6.255638
  H      -6.057478     -2.713611      4.719270
  H      -1.167904     -3.396099     10.745189
  H      -0.271161     -2.216825      9.765139
  H      -1.989627     -1.964701     10.106984
  H      -1.726550     -2.776669      7.771272
  H      -2.635454     -3.917115      8.762377
  H       0.104082     -6.522168      8.890326
  H      -1.454918     -6.060685      9.619192
  H       0.036901     -5.244617     10.114785
  H       1.411917     -4.790718      7.514774
  H       1.139815     -3.520664      8.723267
  H       0.637580     -3.260505      7.035405
  H      -0.303725     -5.724254      6.333923
  H      -1.388397     -4.354148      6.154891
  H      -3.451265     -5.914275      8.509193
  H      -3.999681     -4.839389      7.208645
  H      -4.424339     -6.563429      7.171805
  H      -2.700914     -8.364751      6.777101
  H      -0.964339     -7.924611      6.817646
  H      -1.986240     -7.644695      8.225251
  N      -3.716911     -3.554777      5.310784
  H      -3.640071     -2.805411      6.003836
