77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668054-pmGu/orca E -6665.632426309572
  N      -2.789988     -3.610643      2.413129
  C      -2.186444     -4.538684      1.463843
  C      -2.099678     -5.895717      2.134562
  N      -3.376484     -6.101931      2.830207
  C      -4.420342     -6.465454      1.853493
  C      -5.756811     -6.230134      2.530720
  N      -5.600474     -5.037440      3.355738
  Mo     -4.033825     -4.092750      3.876931
  N      -3.368322     -5.292435      5.262278
  C      -2.707189     -6.583226      5.089666
  C      -3.243205     -7.194670      3.812574
  H      -2.875889     -7.249104      5.940136
  H      -1.622584     -6.403781      5.033394
  H      -4.223458     -7.634334      4.009508
  H      -2.581087     -7.977525      3.429217
  H      -6.550480     -6.083763      1.788549
  H      -6.067963     -7.074538      3.162299
  H      -4.345372     -5.821815      0.973445
  H      -4.304290     -7.507458      1.537914
  H      -1.196272     -4.218802      1.133789
  H      -2.814862     -4.566588      0.561666
  H      -1.288273     -5.887313      2.869550
  H      -1.915598     -6.691914      1.404953
  C      -2.285835     -2.327187      2.305572
  C      -0.931855     -2.075929      2.076222
  C      -0.439740     -0.789443      1.868871
  C       1.003291     -0.635196      1.705719
  O       1.803747     -1.551045      1.674487
  C       1.519882      0.793286      1.571099
  O       2.040487      1.325066      0.658330
  F       1.360965      1.470202      2.752678
  C      -1.327436      0.309313      1.808692
  C      -2.650342      0.107843      2.065891
  C      -3.153530     -1.180698      2.387624
  C      -4.474113     -1.346548      2.799913
  O      -4.866944     -2.440280      3.328632
  C      -6.867648     -4.734625      3.915340
  C      -7.169629     -5.243345      5.175238
  C      -8.409146     -4.998126      5.759831
  C      -8.692546     -5.391510      7.165149
  O      -9.701181     -5.955235      7.538478
  C      -7.675998     -4.868255      8.138002
  O      -6.734873     -4.141559      7.917147
  F      -8.086463     -5.006947      9.426242
  C      -9.389989     -4.307250      5.044281
  C      -9.097067     -3.804938      3.793237
  C      -7.836344     -3.990371      3.217620
  C      -7.534008     -3.380596      1.911690
  O      -8.307549     -2.723325      1.262780
  C      -3.435076     -4.925751      6.606251
  C      -4.035354     -5.758900      7.540783
  C      -4.101656     -5.399522      8.884238
  C      -4.870853     -6.189439      9.860565
  O      -4.602643     -6.225770     11.059581
  C      -6.064907     -6.886152      9.331391
  O      -6.589324     -6.781969      8.239716
  F      -6.688494     -7.640015     10.273520
  C      -3.404652     -4.259601      9.329327
  C      -2.785401     -3.433156      8.430049
  C      -2.841727     -3.702497      7.045105
  C      -2.341350     -2.802870      6.069901
  O      -2.663790     -2.884215      4.857600
  H      -0.194011     -2.864741      2.117391
  H      -0.956740      1.296913      1.584316
  H      -3.339799      0.936923      2.074301
  H      -5.199538     -0.535600      2.713296
  H      -6.441863     -5.839659      5.708716
  H     -10.360562     -4.156217      5.489881
  H      -9.834687     -3.249655      3.233384
  H      -6.496891     -3.554107      1.556151
  H      -4.501631     -6.675661      7.216031
  H      -3.405386     -4.043069     10.386037
  H      -2.288638     -2.536654      8.766235
  H      -1.671163     -1.992788      6.373309
  N      -5.332460     -3.677178      5.513313
  N      -6.095789     -3.432907      6.475168
  H      -7.076468     -3.393061      6.176242
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668054-pmGu/orca E -6665.683224368775
  N      -2.781696     -3.598314      2.410038
  C      -2.178825     -4.538106      1.466053
  C      -2.100349     -5.890347      2.141210
  N      -3.384373     -6.096488      2.832720
  C      -4.423084     -6.460392      1.843235
  C      -5.764278     -6.231611      2.500042
  N      -5.628536     -5.036809      3.332456
  Mo     -4.045127     -4.077713      3.882498
  N      -3.377423     -5.291177      5.283987
  C      -2.720877     -6.586567      5.098550
  C      -3.256927     -7.191520      3.820908
  H      -2.891973     -7.256002      5.948452
  H      -1.632953     -6.413837      5.039991
  H      -4.241186     -7.629405      4.012432
  H      -2.593734     -7.976702      3.436076
  H      -6.549620     -6.088824      1.745099
  H      -6.079773     -7.081382      3.126682
  H      -4.337006     -5.814497      0.963886
  H      -4.299430     -7.504296      1.527463
  H      -1.184578     -4.222016      1.139059
  H      -2.803422     -4.569485      0.559320
  H      -1.291988     -5.882874      2.881860
  H      -1.915084     -6.691545      1.413353
  C      -2.272547     -2.310684      2.299121
  C      -0.913973     -2.066887      2.066193
  C      -0.415998     -0.781435      1.856647
  C       1.034946     -0.635575      1.688301
  O       1.831145     -1.560173      1.654486
  C       1.571485      0.789445      1.549800
  O       2.097902      1.308459      0.625096
  F       1.424029      1.466667      2.736996
  C      -1.298964      0.325393      1.798655
  C      -2.627102      0.131040      2.059670
  C      -3.136162     -1.156525      2.382309
  C      -4.461688     -1.309072      2.798209
  O      -4.873372     -2.402063      3.329471
  C      -6.913098     -4.749529      3.877054
  C      -7.212254     -5.275011      5.132585
  C      -8.446692     -5.034843      5.732812
  C      -8.697681     -5.428030      7.149971
  O      -9.696471     -6.004158      7.536359
  C      -7.669765     -4.893668      8.138107
  O      -6.728411     -4.135238      7.939994
  F      -8.080176     -5.056136      9.420433
  C      -9.443688     -4.346190      5.022303
  C      -9.158716     -3.837548      3.766603
  C      -7.892075     -4.007939      3.183412
  C      -7.595328     -3.384574      1.879020
  O      -8.383511     -2.725064      1.232746
  C      -3.434869     -4.927369      6.634809
  C      -4.025826     -5.767439      7.573055
  C      -4.081864     -5.411747      8.922563
  C      -4.835064     -6.211138      9.912556
  O      -4.544407     -6.242793     11.107596
  C      -6.043648     -6.929244      9.410785
  O      -6.593512     -6.833331      8.329947
  F      -6.629621     -7.685729     10.370848
  C      -3.386546     -4.265534      9.365473
  C      -2.777062     -3.431893      8.458175
  C      -2.841893     -3.701965      7.071713
  C      -2.344302     -2.792253      6.096058
  O      -2.659587     -2.865836      4.877053
  H      -0.178778     -2.864771      2.105615
  H      -0.922517      1.316829      1.572598
  H      -3.316073      0.968829      2.069817
  H      -5.180998     -0.488860      2.710792
  H      -6.472377     -5.867662      5.660829
  H     -10.416695     -4.198684      5.477806
  H      -9.906017     -3.281305      3.209768
  H      -6.554832     -3.547058      1.517708
  H      -4.491168     -6.689098      7.245695
  H      -3.378435     -4.048617     10.427822
  H      -2.278541     -2.528039      8.792828
  H      -1.672724     -1.980537      6.405704
  N      -5.335152     -3.599338      5.499207
  N      -6.082811     -3.314393      6.428244
  H      -7.067884     -3.255814      6.131343
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668054-pmGu/orca E -6665.716107545915
  N      -2.771257     -3.587661      2.405613
  C      -2.170533     -4.538235      1.466462
  C      -2.093996     -5.885754      2.145724
  N      -3.382193     -6.098868      2.836999
  C      -4.418831     -6.466150      1.839382
  C      -5.765104     -6.250078      2.482155
  N      -5.653050     -5.053509      3.320920
  Mo     -4.050847     -4.074915      3.893704
  N      -3.373277     -5.303534      5.310550
  C      -2.718073     -6.599925      5.107605
  C      -3.254465     -7.196170      3.829286
  H      -2.888471     -7.275542      5.954837
  H      -1.627933     -6.430919      5.045879
  H      -4.241272     -7.634508      4.015452
  H      -2.589529     -7.980559      3.439509
  H      -6.545205     -6.114013      1.717813
  H      -6.078874     -7.106598      3.104343
  H      -4.326405     -5.816992      0.961764
  H      -4.283452     -7.510502      1.522419
  H      -1.174554     -4.222897      1.139758
  H      -2.793642     -4.575209      0.557333
  H      -1.287239     -5.877240      2.889788
  H      -1.907310     -6.690847      1.419333
  C      -2.263476     -2.295349      2.291178
  C      -0.903122     -2.054023      2.049405
  C      -0.405657     -0.767629      1.838046
  C       1.050049     -0.623844      1.658226
  O       1.844915     -1.552893      1.616580
  C       1.600742      0.798574      1.515931
  O       2.125717      1.305469      0.579052
  F       1.468860      1.473848      2.708567
  C      -1.286190      0.343425      1.788628
  C      -2.616936      0.150468      2.058643
  C      -3.125474     -1.138268      2.381013
  C      -4.453540     -1.280783      2.804269
  O      -4.884606     -2.371305      3.337906
  C      -6.943260     -4.768969      3.866110
  C      -7.236039     -5.290837      5.128442
  C      -8.466427     -5.042623      5.739474
  C      -8.702949     -5.421567      7.165475
  O      -9.700238     -5.989151      7.564759
  C      -7.665873     -4.882326      8.165260
  O      -6.723544     -4.120855      7.969990
  F      -8.091603     -5.037894      9.440062
  C      -9.472443     -4.355916      5.029331
  C      -9.193551     -3.855432      3.766483
  C      -7.926523     -4.029169      3.175214
  C      -7.631339     -3.410643      1.866167
  O      -8.427687     -2.749461      1.219453
  C      -3.427515     -4.938163      6.662127
  C      -4.016550     -5.781923      7.596823
  C      -4.079111     -5.426726      8.947008
  C      -4.838452     -6.239272      9.923144
  O      -4.566240     -6.281731     11.120945
  C      -6.045258     -6.965580      9.388686
  O      -6.567588     -6.853385      8.297787
  F      -6.633765     -7.739257     10.326385
  C      -3.392795     -4.275156      9.397151
  C      -2.783443     -3.436039      8.486920
  C      -2.843290     -3.709627      7.098945
  C      -2.344008     -2.788672      6.126600
  O      -2.646707     -2.850409      4.901371
  H      -0.169107     -2.857710      2.082154
  H      -0.909194      1.339029      1.561933
  H      -3.307124      0.992922      2.075156
  H      -5.167131     -0.452781      2.719349
  H      -6.485883     -5.878289      5.655384
  H     -10.445139     -4.201265      5.492560
  H      -9.945435     -3.298289      3.209201
  H      -6.591371     -3.575532      1.498954
  H      -4.479280     -6.706912      7.263387
  H      -3.390726     -4.055427     10.462836
  H      -2.290297     -2.524331      8.822741
  H      -1.677152     -1.973873      6.447784
  N      -5.322715     -3.548395      5.487134
  N      -6.052893     -3.221458      6.376363
  H      -7.049733     -3.148004      6.089003
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668054-pmGu/orca E -6665.738269924878
  N      -2.763661     -3.573539      2.401245
  C      -2.163597     -4.533642      1.469655
  C      -2.092417     -5.877625      2.151168
  N      -3.386616     -6.097612      2.834857
  C      -4.415800     -6.463187      1.825151
  C      -5.769191     -6.258709      2.450590
  N      -5.682215     -5.065391      3.296780
  Mo     -4.065223     -4.071864      3.899291
  N      -3.383319     -5.317111      5.332613
  C      -2.730739     -6.612317      5.110347
  C      -3.264366     -7.197514      3.828573
  H      -2.902685     -7.295370      5.952745
  H      -1.638970     -6.447668      5.048978
  H      -4.254417     -7.634841      4.004311
  H      -2.598271     -7.980567      3.434639
  H      -6.541091     -6.126409      1.675576
  H      -6.084345     -7.122139      3.064811
  H      -4.311692     -5.808705      0.952206
  H      -4.268878     -7.506126      1.504704
  H      -1.164754     -4.220140      1.147564
  H      -2.781356     -4.574233      0.556138
  H      -1.291445     -5.870712      2.902264
  H      -1.901960     -6.685185      1.426676
  C      -2.256562     -2.280546      2.285285
  C      -0.895137     -2.042833      2.037372
  C      -0.396959     -0.756475      1.826423
  C       1.060833     -0.615343      1.636939
  O       1.852834     -1.547437      1.587135
  C       1.624291      0.803573      1.492763
  O       2.146686      1.299054      0.547748
  F       1.508777      1.476727      2.688522
  C      -1.272242      0.358503      1.786306
  C      -2.604259      0.167571      2.062502
  C      -3.114020     -1.121666      2.380918
  C      -4.444222     -1.253117      2.806408
  O      -4.899283     -2.336614      3.338300
  C      -6.975091     -4.784369      3.838975
  C      -7.271535     -5.308006      5.101188
  C      -8.500044     -5.049994      5.712988
  C      -8.734456     -5.425251      7.139248
  O      -9.732059     -5.986953      7.540293
  C      -7.690868     -4.894985      8.154176
  O      -6.751284     -4.139182      7.969813
  F      -8.125646     -5.077217      9.420126
  C      -9.505363     -4.358370      5.002908
  C      -9.222875     -3.860091      3.739633
  C      -7.954540     -4.039289      3.149178
  C      -7.650126     -3.419538      1.841951
  O      -8.444869     -2.752274      1.195836
  C      -3.429975     -4.953711      6.687442
  C      -4.007245     -5.800138      7.631070
  C      -4.052948     -5.443201      8.985539
  C      -4.784368     -6.258632      9.985380
  O      -4.479643     -6.294659     11.172863
  C      -6.017453     -7.002615      9.499538
  O      -6.582861     -6.891286      8.433897
  F      -6.552729     -7.773093     10.464404
  C      -3.369922     -4.286019      9.425869
  C      -2.778285     -3.443920      8.504681
  C      -2.849211     -3.722797      7.118764
  C      -2.351966     -2.791592      6.151302
  O      -2.640240     -2.838446      4.923275
  H      -0.164525     -2.851680      2.063097
  H      -0.893978      1.356176      1.561692
  H      -3.293359      1.013405      2.085233
  H      -5.149053     -0.416271      2.722690
  H      -6.518951     -5.895405      5.628165
  H     -10.478174     -4.196386      5.467559
  H      -9.971700     -3.296630      3.181055
  H      -6.610425     -3.588313      1.474967
  H      -4.466917     -6.728886      7.300951
  H      -3.354663     -4.062005     10.492261
  H      -2.286107     -2.526609      8.833125
  H      -1.687395     -1.977736      6.484456
  N      -5.319496     -3.507752      5.455845
  N      -6.044585     -3.141454      6.315829
  H      -7.052403     -3.049653      6.043353
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668054-pmGu/orca E -6665.754081273819
  N      -2.752277     -3.561725      2.401000
  C      -2.155933     -4.530509      1.475647
  C      -2.084740     -5.871296      2.159288
  N      -3.380802     -6.099025      2.839541
  C      -4.407070     -6.462471      1.825073
  C      -5.763919     -6.268973      2.444888
  N      -5.696016     -5.079555      3.295583
  Mo     -4.066879     -4.072796      3.913171
  N      -3.377249     -5.332020      5.354415
  C      -2.726670     -6.624551      5.116687
  C      -3.260317     -7.200169      3.832941
  H      -2.899191     -7.314840      5.954131
  H      -1.633857     -6.463433      5.056032
  H      -4.252818     -7.635615      4.001648
  H      -2.595428     -7.982609      3.433912
  H      -6.533703     -6.141371      1.665838
  H      -6.075078     -7.138755      3.053597
  H      -4.297670     -5.802974      0.956425
  H      -4.251134     -7.503275      1.499940
  H      -1.156206     -4.218980      1.153421
  H      -2.771966     -4.575463      0.560663
  H      -1.286886     -5.864968      2.913994
  H      -1.891847     -6.680772      1.436481
  C      -2.247690     -2.269744      2.278744
  C      -0.887477     -2.032462      2.018162
  C      -0.392131     -0.745771      1.802997
  C       1.064238     -0.603904      1.595890
  O       1.855540     -1.535934      1.535113
  C       1.632586      0.813291      1.444268
  O       2.144197      1.299776      0.489377
  F       1.538527      1.487190      2.640831
  C      -1.264598      0.370302      1.775351
  C      -2.594829      0.178513      2.064069
  C      -3.101650     -1.111619      2.381837
  C      -4.431386     -1.236000      2.813712
  O      -4.904366     -2.310304      3.345971
  C      -6.986040     -4.804184      3.846259
  C      -7.280080     -5.323043      5.113962
  C      -8.505997     -5.053651      5.729144
  C      -8.746902     -5.413448      7.159025
  O      -9.751206     -5.959705      7.560808
  C      -7.706844     -4.877210      8.188717
  O      -6.771042     -4.133495      8.001342
  F      -8.168594     -5.051185      9.446420
  C      -9.511078     -4.362406      5.018526
  C      -9.231129     -3.871445      3.752348
  C      -7.965808     -4.057561      3.159238
  C      -7.660934     -3.441665      1.849152
  O      -8.456638     -2.773589      1.206013
  C      -3.423149     -4.969062      6.705263
  C      -4.002186     -5.817139      7.645359
  C      -4.061308     -5.456532      8.996501
  C      -4.803029     -6.278972      9.980292
  O      -4.529315     -6.319895     11.172165
  C      -6.024961     -7.036643      9.453918
  O      -6.550789     -6.921643      8.372886
  F      -6.564422     -7.828887     10.393998
  C      -3.393799     -4.293149      9.443055
  C      -2.799100     -3.449627      8.522919
  C      -2.855524     -3.734640      7.137523
  C      -2.351695     -2.795050      6.178087
  O      -2.621137     -2.827264      4.947079
  H      -0.158556     -2.843478      2.034224
  H      -0.888653      1.369437      1.549979
  H      -3.283982      1.025045      2.094849
  H      -5.128822     -0.391764      2.733054
  H      -6.522740     -5.905590      5.641047
  H     -10.481480     -4.191878      5.486672
  H      -9.979025     -3.305489      3.193610
  H      -6.623777     -3.614868      1.477587
  H      -4.458016     -6.747580      7.310890
  H      -3.392377     -4.063020     10.508822
  H      -2.318007     -2.525842      8.852287
  H      -1.695616     -1.980179      6.528676
  N      -5.290133     -3.479007      5.433647
  N      -6.014874     -3.067093      6.275764
  H      -7.028152     -2.958828      6.016381
