87
Coordinates from ORCA-job orca E -6085.114720070805
  N      -2.830553      0.631898      5.065732
  Mo     -3.506188      2.511168      5.048774
  N      -5.116823      2.288066      6.158164
  C      -4.970046      2.420332      7.587511
  C      -3.636170      1.794026      8.002872
  N      -2.564437      2.283193      7.120372
  C      -1.508049      1.276926      6.990583
  C      -2.027791      0.103362      6.144809
  C      -2.038758      3.575725      7.597927
  C      -1.992260      4.556853      6.406569
  N      -3.203214      4.347960      5.656957
  H      -1.162801     -0.456962      5.758724
  H      -2.608440     -0.598100      6.766047
  H      -0.670386      1.738947      6.458960
  H      -1.164591      0.927318      7.973897
  H      -1.888909      5.584389      6.773375
  H      -1.129402      4.323144      5.771118
  H      -2.723214      3.983387      8.346372
  H      -1.051858      3.459383      8.055644
  H      -5.781859      1.916721      8.131847
  H      -4.993801      3.483634      7.880571
  H      -3.730028      0.715039      7.871186
  H      -3.406541      2.001522      9.054627
  C      -2.626871     -0.020642      3.800302
  C      -3.579766     -1.212172      3.547668
  C      -4.595943     -0.943955      2.466752
  N      -4.587916      0.259118      1.887673
  C      -5.460619      0.474502      0.899924
  N      -6.313545     -0.364249      0.393179
  C      -6.377457     -1.593818      0.974533
  C      -7.302073     -2.529246      0.494037
  C      -7.385039     -3.774492      1.074181
  C      -6.549639     -4.116588      2.140284
  C      -5.629707     -3.220647      2.628114
  C      -5.514928     -1.938625      2.055759
  C      -4.232244      5.316890      5.856536
  C      -4.152068      6.496846      4.841103
  C      -4.314752      5.986215      3.450016
  N      -5.575398      5.779500      3.058078
  C      -5.773442      5.312787      1.833948
  N      -4.872257      5.006326      0.932072
  C      -3.569887      5.216811      1.285958
  C      -2.562965      4.942369      0.350823
  C      -1.244430      5.179113      0.667468
  C      -0.900348      5.680464      1.923910
  C      -1.866403      5.942588      2.865402
  C      -3.226034      5.719798      2.576281
  C      -6.430101      1.916254      5.707007
  C      -6.324945      0.685685      4.776266
  C      -7.308870      0.712340      3.657269
  N      -7.288528      1.828809      2.928960
  C      -8.141945      1.925098      1.911266
  N      -9.032539      1.054802      1.540636
  C      -9.084490     -0.101597      2.248250
  C     -10.022561     -1.078504      1.878182
  C     -10.096687     -2.259316      2.573384
  C      -9.238459     -2.500203      3.651856
  C      -8.314962     -1.562460      4.036972
  C      -8.213933     -0.333707      3.353487
  H      -2.810848      0.711490      3.011096
  H      -1.583571     -0.368859      3.706480
  H      -4.104680     -1.459415      4.475895
  H      -3.008130     -2.097431      3.256072
  H      -5.424100      1.462148      0.449706
  H      -7.934761     -2.237839     -0.328714
  H      -8.096511     -4.493667      0.700740
  H      -6.627345     -5.097531      2.582643
  H      -4.987083     -3.494962      3.449857
  H      -5.204311      4.831778      5.697625
  H      -4.195901      5.753498      6.866501
  H      -4.975679      7.176229      5.062905
  H      -3.205776      7.020175      4.964777
  H      -6.809704      5.166704      1.545123
  H      -2.856721      4.559758     -0.614820
  H      -0.472965      4.978659     -0.059371
  H       0.137357      5.862568      2.155502
  H      -1.579563      6.326851      3.831071
  H      -7.103365      1.688795      6.547259
  H      -6.894757      2.740133      5.139010
  H      -5.321054      0.779169      4.347728
  H      -6.398296     -0.233707      5.356727
  H      -8.082229      2.845724      1.338756
  H     -10.667186     -0.864280      1.041063
  H     -10.818312     -3.008977      2.289787
  H      -9.306476     -3.434092      4.187481
  H      -7.663055     -1.767584      4.872324
  N      -4.276114      2.727848      3.074651
87
Coordinates from ORCA-job orca E -6085.160556754768
  N      -2.762022      0.628920      5.019242
  Mo     -3.474135      2.507085      5.037100
  N      -5.099418      2.255602      6.114750
  C      -4.954027      2.356541      7.556223
  C      -3.621227      1.727200      7.981754
  N      -2.532702      2.244181      7.122200
  C      -1.456522      1.251357      6.978697
  C      -1.954502      0.098139      6.103243
  C      -2.014463      3.536115      7.629576
  C      -1.960628      4.533882      6.452799
  N      -3.173744      4.342654      5.684423
  H      -1.080338     -0.447342      5.711868
  H      -2.531377     -0.621990      6.712785
  H      -0.617979      1.738227      6.464021
  H      -1.113959      0.884068      7.960598
  H      -1.860300      5.559396      6.835966
  H      -1.086340      4.312176      5.822376
  H      -2.707493      3.928877      8.382455
  H      -1.027822      3.411877      8.096393
  H      -5.772260      1.839859      8.080724
  H      -4.980974      3.415811      7.874512
  H      -3.706482      0.647050      7.827891
  H      -3.405685      1.915324      9.044260
  C      -2.545633     -0.038924      3.743753
  C      -3.485780     -1.258027      3.549194
  C      -4.556151     -1.062777      2.501605
  N      -4.609117      0.107820      1.876113
  C      -5.551170      0.274112      0.929633
  N      -6.422426     -0.609101      0.506908
  C      -6.417719     -1.816690      1.144362
  C      -7.359425     -2.793521      0.770740
  C      -7.384068     -4.011560      1.416417
  C      -6.466640     -4.293342      2.443098
  C      -5.529577     -3.357667      2.825468
  C      -5.478464     -2.098014      2.185786
  C      -4.207554      5.322232      5.894674
  C      -4.135877      6.530131      4.909065
  C      -4.321676      6.071883      3.497096
  N      -5.587550      5.889287      3.114696
  C      -5.806553      5.464110      1.863734
  N      -4.913133      5.187348      0.936836
  C      -3.606785      5.376922      1.288601
  C      -2.603059      5.129521      0.331850
  C      -1.277237      5.343966      0.647818
  C      -0.916205      5.798140      1.927398
  C      -1.877138      6.033250      2.887540
  C      -3.244887      5.830340      2.597868
  C      -6.421267      1.898744      5.623650
  C      -6.361436      0.698472      4.642549
  C      -7.353282      0.788145      3.524862
  N      -7.314805      1.921886      2.823153
  C      -8.180461      2.067286      1.806195
  N      -9.097416      1.216670      1.412814
  C      -9.160608      0.039109      2.093801
  C     -10.111299     -0.925548      1.698628
  C     -10.189483     -2.129941      2.360717
  C      -9.328569     -2.407769      3.437574
  C      -8.395303     -1.484116      3.847513
  C      -8.284226     -0.235294      3.193146
  H      -2.750759      0.674067      2.939612
  H      -1.496972     -0.373366      3.642958
  H      -3.977910     -1.479787      4.506269
  H      -2.905202     -2.148811      3.274204
  H      -5.561748      1.250938      0.442412
  H      -8.058380     -2.548833     -0.022251
  H      -8.118971     -4.758033      1.129688
  H      -6.499571     -5.257895      2.941302
  H      -4.826854     -3.582685      3.621781
  H      -5.184772      4.847017      5.730473
  H      -4.164363      5.732592      6.918059
  H      -4.958525      7.208115      5.159685
  H      -3.182740      7.049907      5.042950
  H      -6.853208      5.330380      1.581301
  H      -2.908568      4.782818     -0.650703
  H      -0.507865      5.163049     -0.096989
  H       0.131593      5.964349      2.160058
  H      -1.579324      6.380522      3.871605
  H      -7.097799      1.656620      6.458678
  H      -6.869736      2.747750      5.079942
  H      -5.359254      0.774526      4.201004
  H      -6.455286     -0.243098      5.191294
  H      -8.103360      3.008009      1.255895
  H     -10.759035     -0.684034      0.862068
  H     -10.914535     -2.875792      2.050518
  H      -9.400040     -3.363282      3.948456
  H      -7.736487     -1.718955      4.677662
  N      -4.192955      2.759025      3.171408
87
Coordinates from ORCA-job orca E -6085.200087913747
  N      -2.739321      0.634184      5.030839
  Mo     -3.465628      2.515935      5.047715
  N      -5.101335      2.274959      6.108964
  C      -4.954442      2.380392      7.556401
  C      -3.628663      1.743486      8.000266
  N      -2.524848      2.254491      7.148947
  C      -1.444369      1.256994      7.009776
  C      -1.935309      0.107514      6.127870
  C      -2.002894      3.551432      7.658044
  C      -1.939062      4.545081      6.477438
  N      -3.156058      4.361071      5.698921
  H      -1.056751     -0.436803      5.741630
  H      -2.515797     -0.615581      6.735214
  H      -0.601540      1.746992      6.500158
  H      -1.105513      0.889135      7.995917
  H      -1.836029      5.574017      6.857392
  H      -1.058373      4.319173      5.853126
  H      -2.699942      3.948347      8.408149
  H      -1.017645      3.421917      8.133631
  H      -5.780712      1.869375      8.075835
  H      -4.976044      3.442412      7.872394
  H      -3.717802      0.660803      7.849649
  H      -3.420805      1.934365      9.066522
  C      -2.509841     -0.047742      3.748515
  C      -3.450803     -1.266256      3.537385
  C      -4.503627     -1.047592      2.470974
  N      -4.523498      0.128340      1.865766
  C      -5.450068      0.340841      0.900422
  N      -6.336872     -0.522105      0.442768
  C      -6.362697     -1.741766      1.062794
  C      -7.323263     -2.694493      0.656280
  C      -7.390017     -3.921763      1.282957
  C      -6.492638     -4.244755      2.325229
  C      -5.536906     -3.335029      2.738771
  C      -5.446235     -2.063177      2.119157
  C      -4.195262      5.349516      5.898098
  C      -4.134071      6.546206      4.901627
  C      -4.332938      6.055844      3.497658
  N      -5.599451      5.853980      3.133055
  C      -5.827358      5.387904      1.884128
  N      -4.934459      5.095534      0.955455
  C      -3.628785      5.307359      1.296442
  C      -2.621572      5.042442      0.338848
  C      -1.294323      5.275146      0.644168
  C      -0.928434      5.767457      1.916735
  C      -1.890665      6.020407      2.875548
  C      -3.261227      5.798734      2.593823
  C      -6.430484      1.922742      5.607811
  C      -6.398869      0.709470      4.642158
  C      -7.389510      0.783648      3.519300
  N      -7.342399      1.887123      2.774844
  C      -8.213680      2.001994      1.746148
  N      -9.143093      1.135536      1.381491
  C      -9.208153     -0.016227      2.113530
  C     -10.160159     -1.004124      1.759047
  C     -10.234421     -2.183289      2.473231
  C      -9.372157     -2.414068      3.567513
  C      -8.439717     -1.469340      3.937528
  C      -8.330260     -0.247911      3.226118
  H      -2.707369      0.662622      2.938906
  H      -1.459164     -0.381037      3.661443
  H      -3.961514     -1.490892      4.487405
  H      -2.871962     -2.163952      3.267768
  H      -5.428530      1.330928      0.434072
  H      -8.006657     -2.419094     -0.146156
  H      -8.146296     -4.644169      0.971572
  H      -6.558743     -5.219537      2.810377
  H      -4.851336     -3.590433      3.547047
  H      -5.173936      4.874654      5.737426
  H      -4.150773      5.761461      6.922500
  H      -4.960581      7.226455      5.147366
  H      -3.180357      7.075874      5.022229
  H      -6.879005      5.231547      1.613961
  H      -2.929202      4.665801     -0.636658
  H      -0.523203      5.079523     -0.102101
  H       0.123479      5.948109      2.142415
  H      -1.591991      6.396253      3.853867
  H      -7.106372      1.696054      6.448773
  H      -6.866373      2.773293      5.056561
  H      -5.397944      0.754266      4.189586
  H      -6.507036     -0.221048      5.211671
  H      -8.127501      2.925636      1.159740
  H     -10.810222     -0.800910      0.908053
  H     -10.955650     -2.950806      2.191974
  H      -9.440825     -3.351620      4.120028
  H      -7.776681     -1.667370      4.778837
  N      -4.126471      2.755325      3.309268
87
Coordinates from ORCA-job orca E -6085.226023100984
  N      -2.718732      0.649306      4.993242
  Mo     -3.471802      2.528619      5.032052
  N      -5.110168      2.272845      6.084207
  C      -4.955114      2.360036      7.534889
  C      -3.628369      1.721674      7.980939
  N      -2.517264      2.246545      7.145040
  C      -1.428598      1.257512      6.992090
  C      -1.909430      0.120961      6.090300
  C      -1.998963      3.541590      7.669191
  C      -1.934376      4.544347      6.496705
  N      -3.152379      4.377321      5.709663
  H      -1.026933     -0.412970      5.697697
  H      -2.485264     -0.614374      6.689085
  H      -0.588727      1.763980      6.492201
  H      -1.086853      0.877568      7.973674
  H      -1.830629      5.571306      6.884024
  H      -1.050031      4.324380      5.874124
  H      -2.697962      3.928924      8.423556
  H      -1.014153      3.405945      8.146868
  H      -5.782543      1.840805      8.045300
  H      -4.978470      3.418155      7.863798
  H      -3.711553      0.639415      7.817421
  H      -3.427642      1.901134      9.051351
  C      -2.486550     -0.036377      3.707672
  C      -3.416206     -1.265915      3.515156
  C      -4.493966     -1.072811      2.464433
  N      -4.548516      0.091656      1.845215
  C      -5.507709      0.282857      0.902025
  N      -6.396423     -0.598935      0.479356
  C      -6.382694     -1.810243      1.116566
  C      -7.344423     -2.782669      0.752632
  C      -7.378451     -4.000678      1.399003
  C      -6.444725     -4.299264      2.419744
  C      -5.488393     -3.371140      2.790326
  C      -5.433145     -2.107171      2.149866
  C      -4.188113      5.372376      5.913336
  C      -4.121370      6.572752      4.925142
  C      -4.331150      6.082431      3.520675
  N      -5.598445      5.887975      3.162677
  C      -5.831960      5.415091      1.911259
  N      -4.942349      5.115385      0.981428
  C      -3.636004      5.320918      1.320709
  C      -2.627927      5.044576      0.363503
  C      -1.299604      5.267657      0.668442
  C      -0.928417      5.763067      1.941570
  C      -1.890154      6.027433      2.898001
  C      -3.262966      5.814794      2.614531
  C      -6.440431      1.929579      5.575785
  C      -6.415783      0.731322      4.594107
  C      -7.410665      0.822288      3.474523
  N      -7.367608      1.930136      2.741050
  C      -8.247578      2.053560      1.716544
  N      -9.179175      1.189023      1.345211
  C      -9.235467      0.030376      2.067524
  C     -10.184251     -0.960407      1.705852
  C     -10.249032     -2.148103      2.406536
  C      -9.381997     -2.387023      3.498082
  C      -8.453542     -1.440007      3.875190
  C      -8.352792     -0.210235      3.174210
  H      -2.697470      0.667260      2.896045
  H      -1.433132     -0.357889      3.617734
  H      -3.911970     -1.487898      4.474760
  H      -2.832052     -2.162173      3.248435
  H      -5.513029      1.269167      0.427498
  H      -8.056845     -2.526426     -0.032273
  H      -8.138569     -4.734936      1.122448
  H      -6.485131     -5.267884      2.921926
  H      -4.775722     -3.605995      3.582739
  H      -5.170522      4.905143      5.751423
  H      -4.140099      5.771253      6.943100
  H      -4.942712      7.259676      5.174240
  H      -3.164089      7.097764      5.044772
  H      -6.885110      5.262238      1.645779
  H      -2.938277      4.665280     -0.611250
  H      -0.528765      5.062361     -0.077107
  H       0.125747      5.936055      2.167479
  H      -1.590292      6.404373      3.876437
  H      -7.112290      1.694381      6.417835
  H      -6.873797      2.789862      5.038076
  H      -5.417910      0.774843      4.133269
  H      -6.523026     -0.207303      5.150157
  H      -8.165029      2.982999      1.139827
  H     -10.838369     -0.752475      0.857644
  H     -10.965086     -2.919020      2.116856
  H      -9.443415     -3.332439      4.040040
  H      -7.785214     -1.643505      4.711846
  N      -4.082898      2.763203      3.433016
87
Coordinates from ORCA-job orca E -6085.234825687977
  N      -2.676820      0.694337      4.963200
  Mo     -3.482200      2.557048      5.032394
  N      -5.131248      2.280770      6.068378
  C      -4.975079      2.351933      7.520097
  C      -3.651365      1.712807      7.979784
  N      -2.523648      2.251988      7.177894
  C      -1.428290      1.273039      7.012592
  C      -1.882412      0.156524      6.069557
  C      -2.022878      3.547767      7.717635
  C      -1.946329      4.554436      6.548005
  N      -3.152057      4.408883      5.734462
  H      -0.987203     -0.360011      5.681613
  H      -2.459782     -0.600897      6.639925
  H      -0.587485      1.802852      6.538186
  H      -1.091852      0.871711      7.988397
  H      -1.844282      5.581324      6.937929
  H      -1.048722      4.338914      5.941842
  H      -2.734455      3.924648      8.466278
  H      -1.044612      3.411534      8.210849
  H      -5.806097      1.824438      8.017055
  H      -5.005315      3.406157      7.860737
  H      -3.722996      0.631317      7.801929
  H      -3.473298      1.880001      9.056876
  C      -2.427533      0.015229      3.676155
  C      -3.348740     -1.214257      3.455167
  C      -4.415781     -1.008226      2.394210
  N      -4.465406      0.161780      1.784679
  C      -5.427837      0.369550      0.847487
  N      -6.320334     -0.502567      0.417480
  C      -6.308521     -1.720585      1.041450
  C      -7.283514     -2.680196      0.677200
  C      -7.334728     -3.897356      1.322630
  C      -6.398985     -4.213856      2.336062
  C      -5.427867     -3.300807      2.703027
  C      -5.361641     -2.034524      2.069771
  C      -4.178968      5.417823      5.912970
  C      -4.101376      6.595281      4.900345
  C      -4.324587      6.063141      3.512255
  N      -5.593966      5.854483      3.172183
  C      -5.834481      5.317779      1.947152
  N      -4.951296      4.976468      1.027356
  C      -3.642789      5.195475      1.349168
  C      -2.638547      4.864520      0.404693
  C      -1.308565      5.087971      0.696858
  C      -0.929019      5.640214      1.944275
  C      -1.886386      5.960828      2.886630
  C      -3.261523      5.749054      2.614052
  C      -6.462811      1.946395      5.559240
  C      -6.460164      0.736046      4.594472
  C      -7.473361      0.814581      3.489672
  N      -7.427941      1.898333      2.723086
  C      -8.321156      2.000135      1.707869
  N      -9.258716      1.131927      1.367608
  C      -9.312193     -0.006892      2.120816
  C     -10.255919     -1.010892      1.783294
  C     -10.311234     -2.183438      2.507938
  C      -9.447630     -2.390707      3.608741
  C      -8.524181     -1.430552      3.962730
  C      -8.425624     -0.220602      3.227893
  H      -2.630877      0.723641      2.866417
  H      -1.371082     -0.298419      3.601884
  H      -3.858407     -1.448685      4.405058
  H      -2.762562     -2.109782      3.188850
  H      -5.431151      1.363004      0.388388
  H      -7.999974     -2.408912     -0.099473
  H      -8.116928     -4.613140      1.057536
  H      -6.453243     -5.182176      2.838279
  H      -4.715825     -3.547280      3.493027
  H      -5.165650      4.956291      5.757870
  H      -4.134985      5.827376      6.939091
  H      -4.916310      7.296909      5.131716
  H      -3.140316      7.117243      5.003401
  H      -6.889142      5.144184      1.700964
  H      -2.954441      4.438492     -0.549287
  H      -0.540366      4.837650     -0.038274
  H       0.127755      5.811723      2.160537
  H      -1.582143      6.379340      3.846803
  H      -7.127180      1.723130      6.410532
  H      -6.891922      2.808633      5.021027
  H      -5.472454      0.752439      4.112088
  H      -6.564139     -0.193941      5.165153
  H      -8.239066      2.913643      1.106220
  H     -10.908425     -0.828690      0.927341
  H     -11.012177     -2.972016      2.226897
  H      -9.501825     -3.325812      4.169710
  H      -7.851191     -1.612858      4.800843
  N      -4.053234      2.792144      3.493223
87
Coordinates from ORCA-job orca E -6085.241149880992
  N      -2.634043      0.744715      4.925262
  Mo     -3.504604      2.575956      5.038117
  N      -5.153757      2.262468      6.067231
  C      -4.995196      2.307154      7.518268
  C      -3.668312      1.675569      7.975882
  N      -2.535518      2.244113      7.206158
  C      -1.428976      1.285251      7.019173
  C      -1.851909      0.192153      6.033102
  C      -2.062642      3.541306      7.762374
  C      -1.976188      4.553490      6.598362
  N      -3.165538      4.426507      5.757928
  H      -0.942442     -0.301019      5.647603
  H      -2.425951     -0.591765      6.570296
  H      -0.592819      1.844851      6.571773
  H      -1.092100      0.858308      7.983841
  H      -1.877303      5.579445      6.992147
  H      -1.065414      4.344530      6.009652
  H      -2.789151      3.901952      8.504618
  H      -1.090954      3.411383      8.270197
  H      -5.822187      1.762426      8.003885
  H      -5.038892      3.354429      7.877880
  H      -3.718717      0.596674      7.775450
  H      -3.510104      1.822640      9.059135
  C      -2.382573      0.075351      3.637005
  C      -3.289115     -1.161357      3.410108
  C      -4.363921     -0.961070      2.356485
  N      -4.425886      0.207041      1.742536
  C      -5.405763      0.407807      0.823115
  N      -6.302443     -0.466552      0.412330
  C      -6.273875     -1.683669      1.036510
  C      -7.252847     -2.646802      0.693752
  C      -7.292645     -3.859309      1.348269
  C      -6.339707     -4.169171      2.346290
  C      -5.363600     -3.253787      2.689952
  C      -5.310839     -1.991193      2.049720
  C      -4.178156      5.453179      5.904647
  C      -4.076335      6.611357      4.872355
  C      -4.312372      6.065694      3.491740
  N      -5.585608      5.871746      3.157880
  C      -5.836176      5.306814      1.949326
  N      -4.961477      4.931759      1.036176
  C      -3.648599      5.132928      1.351654
  C      -2.651576      4.752101      0.419499
  C      -1.317431      4.944342      0.711611
  C      -0.926231      5.516721      1.945315
  C      -1.876854      5.889416      2.874223
  C      -3.255889      5.709484      2.601306
  C      -6.482619      1.938987      5.554914
  C      -6.478816      0.735883      4.584381
  C      -7.509848      0.819376      3.497245
  N      -7.474890      1.907272      2.736638
  C      -8.383898      2.014694      1.737775
  N      -9.322064      1.148014      1.404224
  C      -9.362430      0.003169      2.148195
  C     -10.303462     -1.002078      1.810279
  C     -10.344833     -2.181727      2.522556
  C      -9.471454     -2.394144      3.613977
  C      -8.549668     -1.432677      3.967972
  C      -8.463043     -0.216839      3.242059
  H      -2.593529      0.784895      2.830059
  H      -1.322695     -0.225560      3.565073
  H      -3.793003     -1.407312      4.360196
  H      -2.697506     -2.051764      3.139949
  H      -5.425753      1.402672      0.368496
  H      -7.984497     -2.379634     -0.069493
  H      -8.082197     -4.574282      1.106879
  H      -6.385125     -5.133627      2.855483
  H      -4.637875     -3.494977      3.468256
  H      -5.171588      5.003160      5.755689
  H      -4.137986      5.877503      6.924661
  H      -4.876826      7.333130      5.091388
  H      -3.106771      7.117651      4.967736
  H      -6.893238      5.140197      1.712896
  H      -2.976142      4.308112     -0.522798
  H      -0.554231      4.652315     -0.012478
  H       0.133844      5.662014      2.161539
  H      -1.564841      6.320881      3.825426
  H      -7.143591      1.709373      6.407235
  H      -6.911409      2.807116      5.026535
  H      -5.498661      0.753893      4.086281
  H      -6.567431     -0.199946      5.147198
  H      -8.313902      2.932644      1.143086
  H     -10.963674     -0.816100      0.961737
  H     -11.039551     -2.973375      2.236062
  H      -9.514648     -3.335100      4.164975
  H      -7.866807     -1.620275      4.796266
  N      -4.079714      2.818305      3.489365
87
Coordinates from ORCA-job orca E -6085.246408852332
  N      -2.599862      0.783657      4.896716
  Mo     -3.535225      2.576675      5.047291
  N      -5.179379      2.232373      6.076557
  C      -5.012599      2.254258      7.526500
  C      -3.681669      1.631538      7.979203
  N      -2.544197      2.223612      7.240900
  C      -1.430581      1.285305      7.027722
  C      -1.827383      0.218221      6.003791
  C      -2.092605      3.522277      7.802072
  C      -1.993317      4.532758      6.640049
  N      -3.168775      4.426509      5.779661
  H      -0.905680     -0.253307      5.618853
  H      -2.396131     -0.589765      6.510698
  H      -0.600639      1.871920      6.604111
  H      -1.088131      0.831607      7.978171
  H      -1.891401      5.559384      7.033056
  H      -1.071921      4.323251      6.067521
  H      -2.829961      3.872874      8.538357
  H      -1.126120      3.398657      8.321683
  H      -5.833022      1.692831      8.005611
  H      -5.068634      3.295292      7.903495
  H      -3.710836      0.555473      7.758472
  H      -3.544586      1.759571      9.068479
  C      -2.352674      0.113782      3.613348
  C      -3.251348     -1.127456      3.394339
  C      -4.336365     -0.937732      2.350058
  N      -4.404176      0.220529      1.717114
  C      -5.398303      0.405909      0.809677
  N      -6.302975     -0.471919      0.428237
  C      -6.263715     -1.680921      1.067193
  C      -7.243302     -2.652239      0.749132
  C      -7.269735     -3.856326      1.419781
  C      -6.304843     -4.148810      2.410934
  C      -5.328313     -3.225684      2.729711
  C      -5.287375     -1.972451      2.071105
  C      -4.162242      5.474189      5.900144
  C      -4.042610      6.619266      4.855543
  C      -4.300904      6.082844      3.474844
  N      -5.579971      5.913149      3.150018
  C      -5.849190      5.352577      1.944040
  N      -4.988967      4.967875      1.022232
  C      -3.670029      5.142757      1.328323
  C      -2.687175      4.739233      0.391507
  C      -1.347775      4.894272      0.679970
  C      -0.936748      5.454038      1.912583
  C      -1.873668      5.852040      2.844496
  C      -3.257482      5.708126      2.575981
  C      -6.504127      1.919582      5.558236
  C      -6.485190      0.726058      4.580265
  C      -7.518198      0.819155      3.495769
  N      -7.480781      1.916532      2.749462
  C      -8.387791      2.036178      1.750786
  N      -9.323622      1.173809      1.405056
  C      -9.367145      0.020026      2.135641
  C     -10.310480     -0.978121      1.785027
  C     -10.359309     -2.163883      2.485960
  C      -9.488637     -2.391048      3.576594
  C      -8.563155     -1.437038      3.941593
  C      -8.471535     -0.214135      3.228730
  H      -2.571314      0.819421      2.804431
  H      -1.290086     -0.177946      3.543663
  H      -3.747421     -1.375073      4.348351
  H      -2.659922     -2.018438      3.126372
  H      -5.429040      1.396643      0.346432
  H      -7.984981     -2.398224     -0.008670
  H      -8.058000     -4.578324      1.198449
  H      -6.339865     -5.106832      2.932220
  H      -4.590863     -3.454936      3.500034
  H      -5.165404      5.039843      5.764745
  H      -4.117444      5.910060      6.914866
  H      -4.826168      7.359060      5.076180
  H      -3.064076      7.108908      4.942355
  H      -6.910858      5.199057      1.720091
  H      -3.026790      4.303252     -0.548937
  H      -0.594887      4.581735     -0.045938
  H       0.127396      5.569166      2.125185
  H      -1.548169      6.272101      3.795948
  H      -7.169157      1.683234      6.405991
  H      -6.928864      2.792353      5.035581
  H      -5.505940      0.748254      4.079629
  H      -6.563498     -0.218027      5.131018
  H      -8.318054      2.962402      1.169064
  H     -10.968823     -0.780709      0.937980
  H     -11.058179     -2.948340      2.190375
  H      -9.537911     -3.336672      4.118396
  H      -7.883349     -1.635639      4.769690
  N      -4.124828      2.811747      3.502148
87
Coordinates from ORCA-job orca E -6085.250805052424
  N      -2.562286      0.854263      4.863022
  Mo     -3.563648      2.599691      5.057282
  N      -5.199572      2.214265      6.085008
  C      -5.029061      2.212470      7.534563
  C      -3.692464      1.600844      7.978333
  N      -2.555911      2.221539      7.269066
  C      -1.432125      1.308369      7.028052
  C      -1.800316      0.270106      5.966474
  C      -2.127905      3.520523      7.839576
  C      -2.014435      4.535420      6.685402
  N      -3.175532      4.442693      5.807513
  H      -0.865196     -0.175973      5.582337
  H      -2.362675     -0.563418      6.438467
  H      -0.609148      1.922247      6.630123
  H      -1.083057      0.825631      7.962048
  H      -1.912969      5.560684      7.083631
  H      -1.083222      4.328830      6.127179
  H      -2.878569      3.857915      8.568627
  H      -1.167035      3.405289      8.372238
  H      -5.840595      1.630910      8.005981
  H      -5.100415      3.245580      7.931453
  H      -3.699948      0.529172      7.734282
  H      -3.574442      1.705508      9.073245
  C      -2.314909      0.196375      3.576973
  C      -3.205096     -1.049037      3.351567
  C      -4.296935     -0.863352      2.314681
  N      -4.368259      0.290046      1.673377
  C      -5.373562      0.468969      0.776453
  N      -6.283432     -0.410214      0.411366
  C      -6.236508     -1.616716      1.054829
  C      -7.216470     -2.592196      0.750349
  C      -7.234290     -3.792276      1.428726
  C      -6.260620     -4.076453      2.413703
  C      -5.283266     -3.149443      2.718318
  C      -5.250651     -1.900171      2.051539
  C      -4.154541      5.506240      5.898641
  C      -4.014691      6.621236      4.828056
  C      -4.286892      6.061504      3.459761
  N      -5.569549      5.908758      3.140596
  C      -5.851282      5.321386      1.950285
  N      -5.000256      4.898114      1.036896
  C      -3.677374      5.053047      1.337547
  C      -2.704238      4.600139      0.413562
  C      -1.361657      4.725397      0.702431
  C      -0.938007      5.305444      1.921238
  C      -1.865556      5.754381      2.839494
  C      -3.252178      5.641497      2.570411
  C      -6.523651      1.905756      5.560285
  C      -6.503145      0.718161      4.575210
  C      -7.549411      0.810738      3.501111
  N      -7.522380      1.911511      2.758861
  C      -8.437307      2.030314      1.766686
  N      -9.369778      1.163520      1.423671
  C      -9.404135      0.007599      2.151797
  C     -10.345022     -0.993595      1.803999
  C     -10.386532     -2.180167      2.504401
  C      -9.510103     -2.404904      3.591091
  C      -8.585327     -1.448292      3.952053
  C      -8.501261     -0.225043      3.239423
  H      -2.539379      0.906784      2.773267
  H      -1.249643     -0.086027      3.506008
  H      -3.695567     -1.308271      4.305511
  H      -2.609879     -1.935672      3.077497
  H      -5.410557      1.458010      0.309377
  H      -7.965643     -2.344195     -0.002107
  H      -8.022912     -4.517890      1.220434
  H      -6.289071     -5.031668      2.940573
  H      -4.537921     -3.373356      3.482574
  H      -5.165329      5.084901      5.775701
  H      -4.107641      5.966147      6.902754
  H      -4.782593      7.381787      5.033548
  H      -3.026740      7.094173      4.901269
  H      -6.916347      5.179866      1.733842
  H      -3.053772      4.147399     -0.515283
  H      -0.615695      4.372357     -0.012017
  H       0.128538      5.395345      2.134024
  H      -1.531549      6.188742      3.781620
  H      -7.190989      1.663881      6.405074
  H      -6.946831      2.781807      5.042994
  H      -5.529755      0.745877      4.064290
  H      -6.566761     -0.231278      5.119914
  H      -8.376767      2.959351      1.188142
  H     -11.008499     -0.797665      0.960590
  H     -11.084229     -2.966183      2.210518
  H      -9.554115     -3.351008      4.132626
  H      -7.900303     -1.645380      4.776421
  N      -4.170265      2.838545      3.515599
87
Coordinates from ORCA-job orca E -6085.254729944938
  N      -2.525237      0.905514      4.847979
  Mo     -3.594056      2.596356      5.075234
  N      -5.215905      2.173693      6.109058
  C      -5.043081      2.157046      7.558059
  C      -3.698606      1.562262      7.993529
  N      -2.569595      2.210659      7.303138
  C      -1.432205      1.324803      7.039520
  C      -1.771108      0.307860      5.949073
  C      -2.169124      3.515119      7.873983
  C      -2.043838      4.528469      6.720903
  N      -3.189373      4.437339      5.824887
  H      -0.822687     -0.112655      5.567959
  H      -2.324560     -0.548211      6.390261
  H      -0.618460      1.963580      6.662271
  H      -1.073443      0.820878      7.959096
  H      -1.946710      5.554269      7.119380
  H      -1.102938      4.323685      6.177961
  H      -2.934987      3.842819      8.591566
  H      -1.214190      3.415858      8.421643
  H      -5.844159      1.557852      8.025994
  H      -5.130512      3.183897      7.967952
  H      -3.684095      0.494125      7.733928
  H      -3.594373      1.650062      9.092131
  C      -2.280005      0.256691      3.557956
  C      -3.161837     -0.992772      3.326189
  C      -4.258335     -0.804645      2.295509
  N      -4.324443      0.346251      1.649247
  C      -5.337121      0.528930      0.760777
  N      -6.257320     -0.344496      0.407775
  C      -6.212150     -1.550695      1.052323
  C      -7.198130     -2.522295      0.755226
  C      -7.216337     -3.721303      1.435435
  C      -6.238214     -4.007611      2.415624
  C      -5.254956     -3.084265      2.712919
  C      -5.220604     -1.836579      2.042935
  C      -4.157860      5.514612      5.877707
  C      -3.996786      6.606217      4.786086
  C      -4.272435      6.040196      3.420961
  N      -5.555562      5.903934      3.096353
  C      -5.839597      5.314611      1.907098
  N      -4.990245      4.879778      0.997460
  C      -3.666771      5.017245      1.303785
  C      -2.695945      4.544597      0.387443
  C      -1.353228      4.644548      0.686391
  C      -0.927643      5.220335      1.906526
  C      -1.853082      5.690934      2.816331
  C      -3.239610      5.602652      2.537735
  C      -6.541046      1.869893      5.581950
  C      -6.522939      0.689320      4.589566
  C      -7.576417      0.788111      3.521977
  N      -7.551316      1.893442      2.786632
  C      -8.468485      2.017857      1.796737
  N      -9.400927      1.151913      1.450278
  C      -9.435240     -0.006899      2.173940
  C     -10.378572     -1.005273      1.825077
  C     -10.422326     -2.192971      2.524139
  C      -9.544660     -2.421829      3.608935
  C      -8.616163     -1.468631      3.969701
  C      -8.530511     -0.244506      3.259310
  H      -2.511731      0.971054      2.759541
  H      -1.212695     -0.016677      3.482604
  H      -3.646529     -1.264301      4.279597
  H      -2.562957     -1.874360      3.043403
  H      -5.372662      1.517492      0.292398
  H      -7.950977     -2.272416      0.007126
  H      -8.008448     -4.444950      1.233678
  H      -6.267477     -4.962088      2.943726
  H      -4.505421     -3.310938      3.472171
  H      -5.174150      5.104151      5.761268
  H      -4.114211      5.998749      6.870538
  H      -4.752297      7.382520      4.978863
  H      -3.002099      7.065715      4.855400
  H      -6.905469      5.182519      1.688191
  H      -3.047367      4.094333     -0.541851
  H      -0.608734      4.274287     -0.020809
  H       0.138872      5.289639      2.126980
  H      -1.518427      6.121285      3.760015
  H      -7.211322      1.625282      6.423748
  H      -6.959734      2.749856      5.068417
  H      -5.553199      0.722591      4.072482
  H      -6.578530     -0.264827      5.127399
  H      -8.409227      2.950515      1.223915
  H     -11.043607     -0.805902      0.983762
  H     -11.123786     -2.975490      2.230300
  H      -9.591149     -3.368339      4.149561
  H      -7.930232     -1.668641      4.792561
  N      -4.225379      2.823573      3.543525
87
Coordinates from ORCA-job orca E -6085.258314341738
  N      -2.490175      0.983990      4.819070
  Mo     -3.625190      2.613491      5.089713
  N      -5.228192      2.141414      6.129584
  C      -5.055168      2.103311      7.578210
  C      -3.699967      1.526804      8.000531
  N      -2.584402      2.209544      7.325603
  C      -1.430556      1.355865      7.034269
  C      -1.741039      0.365770      5.911913
  C      -2.212775      3.516677      7.904473
  C      -2.078018      4.536702      6.758817
  N      -3.209157      4.445885      5.846100
  H      -0.780328     -0.026116      5.530416
  H      -2.284092     -0.513593      6.318195
  H      -0.628042      2.021352      6.679951
  H      -1.060057      0.828451      7.936348
  H      -1.988550      5.560144      7.165085
  H      -1.128538      4.338859      6.227963
  H      -2.994683      3.830099      8.610927
  H      -1.264285      3.432173      8.467008
  H      -5.843963      1.482689      8.039286
  H      -5.161262      3.121434      8.005551
  H      -3.663172      0.464138      7.720540
  H      -3.602816      1.591849      9.102123
  C      -2.248982      0.352897      3.518823
  C      -3.119895     -0.902639      3.279594
  C      -4.227265     -0.717056      2.259690
  N      -4.296763      0.429178      1.605712
  C      -5.321461      0.609438      0.729952
  N      -6.249951     -0.263213      0.395910
  C      -6.197341     -1.467268      1.044065
  C      -7.185125     -2.441094      0.760217
  C      -7.192410     -3.639255      1.442239
  C      -6.203640     -3.920718      2.413487
  C      -5.219390     -2.994454      2.698706
  C      -5.193662     -1.748973      2.023930
  C      -4.166789      5.535599      5.862152
  C      -3.978958      6.596135      4.745506
  C      -4.257846      6.006580      3.391541
  N      -5.540995      5.892273      3.059432
  C      -5.828904      5.281479      1.881688
  N      -4.982321      4.807570      0.988653
  C      -3.658500      4.920793      1.303596
  C      -2.691574      4.401109      0.408672
  C      -1.349684      4.469745      0.720979
  C      -0.921415      5.061070      1.932803
  C      -1.842890      5.579337      2.820693
  C      -3.228353      5.524223      2.528047
  C      -6.554617      1.839545      5.600259
  C      -6.537472      0.669595      4.595508
  C      -7.601320      0.771244      3.537709
  N      -7.588361      1.882890      2.811624
  C      -8.510781      2.008304      1.826365
  N      -9.439216      1.138225      1.477488
  C      -9.464389     -0.024427      2.195047
  C     -10.407395     -1.023859      1.848292
  C     -10.445604     -2.213379      2.545192
  C      -9.560126     -2.444199      3.623190
  C      -8.630389     -1.490702      3.980682
  C      -8.552244     -0.263682      3.274450
  H      -2.491689      1.074517      2.730412
  H      -1.179600      0.090598      3.433750
  H      -3.592736     -1.190455      4.234090
  H      -2.513976     -1.775086      2.982909
  H      -5.362121      1.595905      0.257372
  H      -7.946262     -2.194838      0.019160
  H      -7.982804     -4.367095      1.249124
  H      -6.224832     -4.874568      2.943319
  H      -4.460692     -3.218655      3.449714
  H      -5.188417      5.137753      5.750026
  H      -4.124475      6.046519      6.841496
  H      -4.718539      7.392830      4.916554
  H      -2.975063      7.036515      4.809251
  H      -6.895685      5.166986      1.657387
  H      -3.045576      3.938548     -0.513660
  H      -0.608305      4.061664      0.031404
  H       0.144234      5.104218      2.164417
  H      -1.506829      6.020876      3.758795
  H      -7.225520      1.586636      6.439048
  H      -6.972639      2.723917      5.094119
  H      -5.572503      0.717447      4.070140
  H      -6.579602     -0.290671      5.123730
  H      -8.460086      2.945262      1.259878
  H     -11.079250     -0.822615      1.012745
  H     -11.150904     -2.994133      2.255446
  H      -9.603020     -3.391719      4.162638
  H      -7.939419     -1.691275      4.799207
  N      -4.282238      2.844884      3.572009
87
Coordinates from ORCA-job orca E -6085.261643336456
  N      -2.460884      1.055380      4.803738
  Mo     -3.658971      2.621491      5.112920
  N      -5.238496      2.101373      6.164742
  C      -5.064521      2.047079      7.612893
  C      -3.696261      1.493416      8.021134
  N      -2.600102      2.209302      7.351375
  C      -1.429231      1.388327      7.035619
  C      -1.714454      0.419914      5.888176
  C      -2.256897      3.521382      7.932166
  C      -2.115552      4.544029      6.789401
  N      -3.233865      4.447811      5.862065
  H      -0.743120      0.054865      5.506384
  H      -2.246505     -0.478634      6.264893
  H      -0.639706      2.078098      6.699556
  H      -1.045489      0.844468      7.922516
  H      -2.035400      5.566386      7.199862
  H      -1.158861      4.351447      6.269347
  H      -3.054385      3.824029      8.625560
  H      -1.315186      3.454342      8.509366
  H      -5.839565      1.406310      8.069574
  H      -5.189793      3.057427      8.053629
  H      -3.637552      0.435787      7.725464
  H      -3.597754      1.540872      9.124015
  C      -2.221287      0.443236      3.493284
  C      -3.082238     -0.815989      3.239646
  C      -4.194627     -0.627356      2.225670
  N      -4.263258      0.517529      1.569296
  C      -5.294993      0.700760      0.702293
  N      -6.229729     -0.169075      0.377191
  C      -6.174071     -1.373956      1.023291
  C      -7.163910     -2.347076      0.743876
  C      -7.166655     -3.546749      1.423248
  C      -6.172284     -3.829477      2.388620
  C      -5.186789     -2.903511      2.670221
  C      -5.164384     -1.657186      1.996600
  C      -4.177605      5.551575      5.837439
  C      -3.960334      6.581217      4.695957
  C      -4.243907      5.972737      3.351323
  N      -5.526662      5.886494      3.009602
  C      -5.820584      5.260548      1.841330
  N      -4.979255      4.747507      0.964802
  C      -3.655706      4.830975      1.290001
  C      -2.695878      4.263102      0.416919
  C      -1.355855      4.296120      0.743298
  C      -0.922570      4.899682      1.947285
  C      -1.836818      5.465669      2.813334
  C      -3.220223      5.447089      2.506423
  C      -6.567242      1.801540      5.635446
  C      -6.552580      0.640771      4.619662
  C      -7.622851      0.747821      3.568808
  N      -7.613828      1.863997      2.849351
  C      -8.535065      1.991803      1.863529
  N      -9.460509      1.120512      1.508527
  C      -9.485410     -0.044157      2.222480
  C     -10.427922     -1.042870      1.872339
  C     -10.468149     -2.233393      2.567652
  C      -9.584455     -2.466401      3.646530
  C      -8.653822     -1.514438      4.006238
  C      -8.573693     -0.286227      3.302170
  H      -2.471023      1.174497      2.716046
  H      -1.150110      0.190628      3.400749
  H      -3.547693     -1.122401      4.191717
  H      -2.468542     -1.677828      2.927672
  H      -5.336991      1.686925      0.229112
  H      -7.929628     -2.099587      0.007856
  H      -7.957153     -4.275295      1.233035
  H      -6.190359     -4.784352      2.916901
  H      -4.423677     -3.129384      3.416334
  H      -5.204847      5.168295      5.728804
  H      -4.134386      6.089550      6.801981
  H      -4.681046      7.399269      4.845428
  H      -2.946451      6.998850      4.756866
  H      -6.888126      5.167935      1.610093
  H      -3.054070      3.791526     -0.499265
  H      -0.620333      3.849893      0.071197
  H       0.141346      4.913836      2.190669
  H      -1.497438      5.915532      3.746352
  H      -7.238784      1.542948      6.471866
  H      -6.983820      2.689672      5.134909
  H      -5.591498      0.701325      4.087843
  H      -6.585242     -0.324603      5.139219
  H      -8.485462      2.931197      1.300882
  H     -11.099170     -0.839594      1.036696
  H     -11.175377     -3.011954      2.276573
  H      -9.629635     -3.414300      4.185377
  H      -7.963881     -1.716569      4.825345
  N      -4.347910      2.853475      3.609715
87
Coordinates from ORCA-job orca E -6085.264656379215
  N      -2.431412      1.139085      4.782533
  Mo     -3.694848      2.636031      5.133168
  N      -5.246704      2.057608      6.197055
  C      -5.069743      1.983847      7.643965
  C      -3.684679      1.461312      8.035294
  N      -2.615203      2.217294      7.368265
  C      -1.423691      1.435699      7.027994
  C      -1.682042      0.488761      5.856082
  C      -2.306125      3.534446      7.953574
  C      -2.163411      4.561971      6.814789
  N      -3.269404      4.457273      5.873015
  H      -0.700369      0.154305      5.472392
  H      -2.198838     -0.429425      6.204754
  H      -0.651822      2.153094      6.709953
  H      -1.023908      0.879206      7.899913
  H      -2.097568      5.583055      7.230166
  H      -1.199243      4.378810      6.304950
  H      -3.120400      3.822288      8.633500
  H      -1.372003      3.487263      8.545737
  H      -5.826742      1.317359      8.093799
  H      -5.219904      2.983634      8.100816
  H      -3.598713      0.410748      7.721051
  H      -3.579196      1.490304      9.138383
  C      -2.193608      0.551297      3.460203
  C      -3.040789     -0.712535      3.190150
  C      -4.162354     -0.516371      2.188301
  N      -4.234368      0.631105      1.536781
  C      -5.277304      0.821584      0.684860
  N      -6.219991     -0.043753      0.369501
  C      -6.157668     -1.252802      1.006835
  C      -7.150994     -2.224200      0.732384
  C      -7.144013     -3.429877      1.401015
  C      -6.138391     -3.719036      2.352907
  C      -5.150809     -2.794398      2.630648
  C      -5.136116     -1.543343      1.965327
  C      -4.198017      5.573405      5.804091
  C      -3.945258      6.566027      4.636201
  C      -4.227524      5.926803      3.305366
  N      -5.507169      5.868487      2.946507
  C      -5.803031      5.213493      1.794869
  N      -4.965365      4.645481      0.949125
  C      -3.644894      4.698701      1.292566
  C      -2.691500      4.065936      0.457778
  C      -1.356896      4.063016      0.806940
  C      -0.922354      4.695389      1.995594
  C      -1.829885      5.325236      2.823760
  C      -3.208036      5.343584      2.493521
  C      -6.577665      1.756336      5.669687
  C      -6.563768      0.609843      4.637021
  C      -7.645436      0.722060      3.598381
  N      -7.651518      1.847498      2.893284
  C      -8.579099      1.979731      1.914578
  N      -9.500219      1.105644      1.554622
  C      -9.513647     -0.065973      2.257097
  C     -10.455643     -1.064750      1.905563
  C     -10.487998     -2.260774      2.591635
  C      -9.594766     -2.500732      3.661156
  C      -8.663584     -1.549292      4.021277
  C      -8.592659     -0.314443      3.327725
  H      -2.455207      1.293733      2.697383
  H      -1.120099      0.313181      3.356963
  H      -3.494462     -1.042691      4.139629
  H      -2.418512     -1.560047      2.856214
  H      -5.323753      1.810339      0.217347
  H      -7.925314     -1.971864      0.007053
  H      -7.934040     -4.159116      1.212210
  H      -6.149288     -4.678261      2.873491
  H      -4.378792     -3.025855      3.365783
  H      -5.229850      5.204254      5.694168
  H      -4.156689      6.139186      6.752417
  H      -4.646408      7.405709      4.754542
  H      -2.921804      6.959430      4.698646
  H      -6.869371      5.145119      1.549920
  H      -3.050910      3.572823     -0.446544
  H      -0.627130      3.565577      0.165217
  H       0.137064      4.680381      2.257916
  H      -1.490101      5.795977      3.746241
  H      -7.245494      1.484813      6.504906
  H      -6.999200      2.648549      5.180985
  H      -5.610020      0.690365      4.094658
  H      -6.580300     -0.363155      5.142944
  H      -8.539773      2.925695      1.362147
  H     -11.134965     -0.855711      1.077869
  H     -11.198673     -3.036812      2.301899
  H      -9.634476     -3.452464      4.193726
  H      -7.967172     -1.755700      4.833888
  N      -4.415962      2.871409      3.648027
87
Coordinates from ORCA-job orca E -6085.267383136472
  N      -2.415429      1.197908      4.767806
  Mo     -3.735483      2.631620      5.157003
  N      -5.256927      2.001307      6.239223
  C      -5.072771      1.911672      7.683846
  C      -3.671413      1.420376      8.054651
  N      -2.631685      2.211764      7.383552
  C      -1.423137      1.466255      7.021389
  C      -1.661882      0.536372      5.831321
  C      -2.354308      3.534245      7.969399
  C      -2.212188      4.564214      6.832739
  N      -3.307750      4.451022      5.878761
  H      -0.673060      0.226347      5.445294
  H      -2.165854     -0.396298      6.159133
  H      -0.668726      2.207100      6.716532
  H      -1.007588      0.901912      7.880639
  H      -2.160581      5.584542      7.251121
  H      -1.241693      4.389760      6.331727
  H      -3.184327      3.809403      8.635223
  H      -1.428477      3.507052      8.576149
  H      -5.810862      1.221489      8.129173
  H      -5.245114      2.901004      8.155514
  H      -3.561204      0.377222      7.723426
  H      -3.552401      1.435064      9.156638
  C      -2.180660      0.627128      3.437526
  C      -3.017426     -0.641037      3.156196
  C      -4.144141     -0.445017      2.159760
  N      -4.215249      0.698705      1.501586
  C      -5.264024      0.889500      0.657206
  N      -6.212680      0.026540      0.353452
  C      -6.148828     -1.180486      0.993682
  C      -7.145647     -2.151067      0.727890
  C      -7.135924     -3.355609      1.398275
  C      -6.125003     -3.643722      2.344901
  C      -5.134912     -2.719743      2.615053
  C      -5.121853     -1.470283      1.946483
  C      -4.217867      5.579840      5.767871
  C      -3.931158      6.548920      4.586504
  C      -4.201828      5.900603      3.257482
  N      -5.476594      5.856461      2.879395
  C      -5.763713      5.193804      1.730396
  N      -4.920871      4.608306      0.901856
  C      -3.604803      4.649297      1.263491
  C      -2.647920      3.996667      0.448438
  C      -1.319337      3.976407      0.818286
  C      -0.893865      4.612865      2.007751
  C      -1.804305      5.264131      2.815761
  C      -3.177353      5.298567      2.465213
  C      -6.592352      1.704487      5.718221
  C      -6.583059      0.568774      4.673888
  C      -7.667729      0.691229      3.639828
  N      -7.669315      1.820128      2.940162
  C      -8.590140      1.958249      1.956903
  N      -9.510621      1.087357      1.587838
  C      -9.532285     -0.085502      2.287982
  C     -10.476101     -1.079922      1.929195
  C     -10.517877     -2.276651      2.613250
  C      -9.632273     -2.522117      3.687844
  C      -8.698654     -1.575573      4.054171
  C      -8.617995     -0.340344      3.362738
  H      -2.449326      1.376801      2.684498
  H      -1.105443      0.399652      3.327461
  H      -3.463240     -0.986901      4.103427
  H      -2.387370     -1.477358      2.808897
  H      -5.311207      1.876813      0.186580
  H      -7.923906     -1.899409      0.006670
  H      -7.927093     -4.084774      1.214696
  H      -6.134071     -4.601630      2.867726
  H      -4.358995     -2.950847      3.346003
  H      -5.252904      5.223643      5.650735
  H      -4.181922      6.165708      6.703903
  H      -4.619347      7.401516      4.684049
  H      -2.902452      6.925966      4.660721
  H      -6.827423      5.133228      1.471565
  H      -3.000380      3.500046     -0.456475
  H      -0.587837      3.461445      0.192817
  H       0.160869      4.584528      2.286786
  H      -1.470876      5.738917      3.738269
  H      -7.257583      1.426800      6.553520
  H      -7.014618      2.600860      5.238265
  H      -5.633749      0.659841      4.125998
  H      -6.593508     -0.409790      5.169188
  H      -8.544031      2.905668      1.407089
  H     -11.149982     -0.866406      1.098326
  H     -11.231679     -3.048069      2.319431
  H      -9.680181     -3.473779      4.219670
  H      -8.007713     -1.785777      4.870428
  N      -4.495811      2.868278      3.691071
87
Coordinates from ORCA-job orca E -6085.269755466850
  N      -2.395325      1.267250      4.743141
  Mo     -3.771728      2.635780      5.172338
  N      -5.262227      1.944333      6.266397
  C      -5.069762      1.831117      7.707888
  C      -3.651090      1.377027      8.056924
  N      -2.645559      2.210645      7.386325
  C      -1.417193      1.507331      7.004161
  C      -1.634550      0.596313      5.795361
  C      -2.408063      3.536247      7.980433
  C      -2.268913      4.575750      6.852751
  N      -3.351971      4.453732      5.884268
  H      -0.639018      0.311815      5.406674
  H      -2.123864     -0.350874      6.103132
  H      -0.683224      2.274139      6.715096
  H      -0.985649      0.935927      7.850583
  H      -2.239097      5.592994      7.279932
  H      -1.290108      4.419428      6.361777
  H      -3.257863      3.790514      8.629312
  H      -1.494234      3.529841      8.606156
  H      -5.784715      1.110358      8.142447
  H      -5.269896      2.804429      8.201665
  H      -3.512153      0.344883      7.702581
  H      -3.517577      1.373831      9.157269
  C      -2.167659      0.713384      3.405406
  C      -2.992908     -0.561164      3.118255
  C      -4.131677     -0.367208      2.135411
  N      -4.208259      0.773509      1.472976
  C      -5.265739      0.962675      0.639324
  N      -6.219596      0.100422      0.350513
  C      -6.149544     -1.104529      0.993409
  C      -7.149006     -2.075943      0.739763
  C      -7.131108     -3.280154      1.410337
  C      -6.110388     -3.566188      2.347072
  C      -5.118406     -2.641187      2.606153
  C      -5.112476     -1.392586      1.935732
  C      -4.243457      5.592402      5.729044
  C      -3.919132      6.533599      4.535777
  C      -4.173877      5.865134      3.213888
  N      -5.441475      5.832715      2.811503
  C      -5.715971      5.152400      1.670075
  N      -4.865282      4.541879      0.867835
  C      -3.555558      4.572948      1.253115
  C      -2.591888      3.895967      0.466336
  C      -1.271315      3.863360      0.862078
  C      -0.860363      4.511390      2.050328
  C      -1.776906      5.187748      2.829967
  C      -3.142551      5.235623      2.452297
  C      -6.601758      1.652595      5.751959
  C      -6.596357      0.534349      4.689340
  C      -7.692304      0.666720      3.668304
  N      -7.703704      1.804585      2.983576
  C      -8.629086      1.950805      2.006613
  N      -9.548364      1.080806      1.632020
  C      -9.564166     -0.098765      2.321228
  C     -10.509715     -1.090658      1.959706
  C     -10.547131     -2.293063      2.633801
  C      -9.654148     -2.548052      3.700229
  C      -8.718155     -1.604575      4.068198
  C      -8.642805     -0.363244      3.387404
  H      -2.449082      1.468674      2.662670
  H      -1.090924      0.498935      3.283808
  H      -3.423750     -0.924147      4.065732
  H      -2.355785     -1.384410      2.752896
  H      -5.317460      1.949132      0.167458
  H      -7.934524     -1.825747      0.026018
  H      -7.922215     -4.010922      1.233725
  H      -6.113207     -4.523522      2.870868
  H      -4.334706     -2.871316      3.328924
  H      -5.279772      5.246501      5.597795
  H      -4.219070      6.198604      6.652437
  H      -4.595713      7.397930      4.606268
  H      -2.886379      6.896388      4.623441
  H      -6.775753      5.098238      1.393412
  H      -2.933275      3.389979     -0.437408
  H      -0.535467      3.328230      0.259205
  H       0.188044      4.472803      2.350771
  H      -1.453680      5.673252      3.750521
  H      -7.260874      1.360793      6.587384
  H      -7.029306      2.555032      5.288779
  H      -5.655206      0.643638      4.130698
  H      -6.592653     -0.452579      5.167782
  H      -8.587494      2.904474      1.466755
  H     -11.189705     -0.869682      1.135871
  H     -11.264763     -3.060856      2.340049
  H      -9.699407     -3.503656      4.225025
  H      -8.022067     -1.820860      4.878405
  N      -4.558796      2.881793      3.723175
87
Coordinates from ORCA-job orca E -6085.271754874954
  N      -2.382177      1.319786      4.728219
  Mo     -3.801090      2.638152      5.191465
  N      -5.265388      1.895217      6.294967
  C      -5.065567      1.759622      7.732905
  C      -3.633847      1.335845      8.062131
  N      -2.657778      2.202830      7.391362
  C      -1.415093      1.533076      6.994761
  C      -1.619127      0.639048      5.771575
  C      -2.453281      3.528874      7.994268
  C      -2.312041      4.579105      6.878814
  N      -3.383834      4.454877      5.897056
  H      -0.619904      0.369064      5.381663
  H      -2.101464     -0.316604      6.064143
  H      -0.696451      2.319117      6.720167
  H      -0.972919      0.954550      7.830532
  H      -2.301935      5.591300      7.318154
  H      -1.325643      4.441084      6.397276
  H      -3.322783      3.765439      8.623433
  H      -1.554421      3.537021      8.641703
  H      -5.760108      1.012006      8.155341
  H      -5.289007      2.716702      8.248384
  H      -3.473689      0.314411      7.686483
  H      -3.485366      1.317312      9.160257
  C      -2.162692      0.772662      3.387479
  C      -2.978675     -0.509557      3.101788
  C      -4.123794     -0.330074      2.123747
  N      -4.203499      0.800104      1.444305
  C      -5.260717      0.974403      0.607461
  N      -6.213076      0.106305      0.332264
  C      -6.139965     -1.088852      0.992407
  C      -7.135630     -2.067216      0.750428
  C      -7.112910     -3.263619      1.434434
  C      -6.091185     -3.534245      2.374523
  C      -5.103144     -2.602141      2.622972
  C      -5.102104     -1.361148      1.938530
  C      -4.247880      5.609748      5.706221
  C      -3.886504      6.531172      4.509482
  C      -4.147782      5.863850      3.189099
  N      -5.412549      5.863238      2.777363
  C      -5.696203      5.187784      1.635929
  N      -4.854126      4.559717      0.838135
  C      -3.546387      4.560106      1.231691
  C      -2.592717      3.864877      0.448645
  C      -1.276727      3.798697      0.854590
  C      -0.860143      4.429612      2.050112
  C      -1.766073      5.124472      2.825308
  C      -3.126872      5.207930      2.436423
  C      -6.610037      1.616159      5.787150
  C      -6.607742      0.513283      4.709646
  C      -7.705628      0.657853      3.692184
  N      -7.711743      1.800343      3.015370
  C      -8.628511      1.953264      2.031909
  N      -9.545709      1.086311      1.645132
  C      -9.570654     -0.095558      2.330396
  C     -10.515544     -1.084027      1.957759
  C     -10.561329     -2.288570      2.627394
  C      -9.677697     -2.549766      3.700218
  C      -8.741789     -1.610339      4.078110
  C      -8.658089     -0.367132      3.402043
  H      -2.451206      1.528553      2.648227
  H      -1.085218      0.565381      3.258680
  H      -3.398600     -0.881553      4.050497
  H      -2.333397     -1.322971      2.728616
  H      -5.313041      1.953672      0.121458
  H      -7.921606     -1.828641      0.033310
  H      -7.900548     -3.999765      1.265180
  H      -6.089959     -4.485357      2.909384
  H      -4.318320     -2.821073      3.347891
  H      -5.287799      5.281817      5.561871
  H      -4.227566      6.228947      6.621248
  H      -4.541940      7.412385      4.569859
  H      -2.846088      6.869248      4.604606
  H      -6.755965      5.153883      1.355224
  H      -2.938641      3.371430     -0.460019
  H      -0.549412      3.248461      0.255134
  H       0.184183      4.363537      2.359429
  H      -1.437794      5.598268      3.750177
  H      -7.266349      1.315068      6.621697
  H      -7.037571      2.525381      5.337920
  H      -5.669920      0.634541      4.147758
  H      -6.597903     -0.480704      5.172865
  H      -8.578470      2.909056      1.495997
  H     -11.188553     -0.858474      1.129545
  H     -11.279153     -3.053158      2.326383
  H      -9.730196     -3.506715      4.221706
  H      -8.052216     -1.830769      4.892680
  N      -4.607021      2.899279      3.755015
87
Coordinates from ORCA-job orca E -6085.273409338231
  N      -2.371065      1.372132      4.702486
  Mo     -3.833809      2.634877      5.198097
  N      -5.267699      1.834807      6.308211
  C      -5.057042      1.678818      7.742288
  C      -3.611500      1.293001      8.053302
  N      -2.669538      2.197131      7.382629
  C      -1.409995      1.567724      6.972543
  C      -1.599346      0.688092      5.736892
  C      -2.506258      3.523181      7.996996
  C      -2.371441      4.587043      6.895721
  N      -3.431565      4.454603      5.900403
  H      -0.596213      0.436380      5.344137
  H      -2.068560     -0.277838      6.017260
  H      -0.711713      2.375853      6.709991
  H      -0.952375      0.985905      7.797592
  H      -2.388727      5.592891      7.348962
  H      -1.376528      4.477099      6.423862
  H      -3.396100      3.734517      8.606647
  H      -1.623397      3.549172      8.666191
  H      -5.725729      0.901124      8.152492
  H      -5.308405      2.617344      8.279035
  H      -3.426393      0.282763      7.659333
  H      -3.448653      1.262769      9.149123
  C      -2.160118      0.832005      3.358995
  C      -2.967846     -0.455955      3.075225
  C      -4.125236     -0.281699      2.112013
  N      -4.213005      0.845325      1.428314
  C      -5.278590      1.014790      0.601088
  N      -6.235049      0.146046      0.342386
  C      -6.154606     -1.045690      1.008145
  C      -7.152321     -2.025703      0.781455
  C      -7.119637     -3.220551      1.467997
  C      -6.086550     -3.487182      2.396676
  C      -5.097147     -2.552883      2.631012
  C      -5.105560     -1.313877      1.943070
  C      -4.273742      5.618550      5.667278
  C      -3.871830      6.519561      4.469048
  C      -4.106642      5.837850      3.151295
  N      -5.363220      5.827892      2.715503
  C      -5.622487      5.138177      1.576599
  N      -4.761284      4.511797      0.797827
  C      -3.460746      4.525408      1.214240
  C      -2.485971      3.839066      0.449385
  C      -1.177342      3.785530      0.880275
  C      -0.789463      4.419036      2.084344
  C      -1.715968      5.106638      2.841358
  C      -3.069032      5.179863      2.424696
  C      -6.618779      1.563384      5.810480
  C      -6.625841      0.480366      4.712963
  C      -7.740950      0.634977      3.714984
  N      -7.761366      1.788075      3.056549
  C      -8.689219      1.950821      2.084911
  N      -9.606105      1.084561      1.695085
  C      -9.620118     -0.105928      2.365803
  C     -10.567304     -1.092068      1.992331
  C     -10.603589     -2.304134      2.648886
  C      -9.707235     -2.576275      3.708645
  C      -8.768267     -1.639671      4.086406
  C      -8.694730     -0.388505      3.423760
  H      -2.459879      1.588208      2.624931
  H      -1.082296      0.632747      3.218608
  H      -3.371014     -0.841217      4.025861
  H      -2.318119     -1.258381      2.685652
  H      -5.334371      1.991217      0.109614
  H      -7.946944     -1.790036      0.072749
  H      -7.907521     -3.958752      1.308998
  H      -6.077421     -4.436992      2.934005
  H      -4.303307     -2.769031      3.347076
  H      -5.312378      5.299091      5.498710
  H      -4.272708      6.251119      6.573463
  H      -4.522172      7.406130      4.503437
  H      -2.831718      6.852726      4.584320
  H      -6.677202      5.092143      1.278906
  H      -2.810017      3.341816     -0.465336
  H      -0.433832      3.241276      0.295207
  H       0.249006      4.360824      2.414599
  H      -1.409654      5.584167      3.772040
  H      -7.265342      1.246385      6.646857
  H      -7.053584      2.479315      5.382755
  H      -5.698839      0.620590      4.137481
  H      -6.598770     -0.522438      5.156066
  H      -8.648189      2.914481      1.562067
  H     -11.250728     -0.858187      1.174880
  H     -11.324725     -3.066101      2.348553
  H      -9.752938     -3.539092      4.220124
  H      -8.069240     -1.867519      4.890955
  N      -4.656158      2.903734      3.772245
87
Coordinates from ORCA-job orca E -6085.274752145466
  N      -2.364509      1.428073      4.688365
  Mo     -3.861279      2.642386      5.214730
  N      -5.268700      1.793145      6.327806
  C      -5.048538      1.619908      7.758332
  C      -3.591948      1.266485      8.054685
  N      -2.678149      2.199383      7.383535
  C      -1.406346      1.603962      6.961287
  C      -1.585750      0.739294      5.714183
  C      -2.546376      3.523135      8.008939
  C      -2.414548      4.599605      6.921845
  N      -3.466683      4.464505      5.917208
  H      -0.580069      0.501764      5.318557
  H      -2.044724     -0.234930      5.982925
  H      -0.725134      2.429930      6.709608
  H      -0.935147      1.017909      7.775600
  H      -2.453945      5.598154      7.389768
  H      -1.413382      4.514457      6.457201
  H      -3.453013      3.714066      8.600509
  H      -1.678610      3.559902      8.697475
  H      -5.693421      0.816062      8.156694
  H      -5.324973      2.540933      8.312904
  H      -3.387900      0.265230      7.647471
  H      -3.416745      1.228376      9.148322
  C      -2.157000      0.895798      3.341827
  C      -2.953187     -0.398675      3.054087
  C      -4.113929     -0.234175      2.093870
  N      -4.204515      0.886803      1.400404
  C      -5.269659      1.045362      0.570204
  N      -6.225149      0.172630      0.320529
  C      -6.141367     -1.013330      0.996503
  C      -7.135512     -1.998727      0.777009
  C      -7.096493     -3.189896      1.469875
  C      -6.061048     -3.446844      2.398634
  C      -5.075939     -2.506475      2.627037
  C      -5.090624     -1.271193      1.932485
  C      -4.277150      5.644184      5.648759
  C      -3.831126      6.517016      4.446322
  C      -4.077282      5.828783      3.134110
  N      -5.329868      5.855911      2.688736
  C      -5.603147      5.164594      1.554083
  N      -4.755843      4.508648      0.784202
  C      -3.458473      4.484813      1.209682
  C      -2.497683      3.770609      0.452272
  C      -1.194281      3.680875      0.893248
  C      -0.798206      4.301446      2.101671
  C      -1.710423      5.015647      2.851391
  C      -3.056499      5.130625      2.421719
  C      -6.626187      1.529966      5.840051
  C      -6.638394      0.462977      4.727580
  C      -7.758894      0.625637      3.736507
  N      -7.778449      1.781507      3.082617
  C      -8.702297      1.945420      2.106672
  N      -9.615249      1.078346      1.709153
  C      -9.632919     -0.112658      2.378548
  C     -10.576793     -1.099309      1.997968
  C     -10.615979     -2.312074      2.653180
  C      -9.726304     -2.584385      3.718688
  C      -8.789787     -1.647678      4.102634
  C      -8.712927     -0.396180      3.440999
  H      -2.464571      1.652618      2.611478
  H      -1.078384      0.704630      3.195184
  H      -3.346790     -0.796559      4.003501
  H      -2.294879     -1.189828      2.655215
  H      -5.324905      2.016410      0.067776
  H      -7.931986     -1.770562      0.067689
  H      -7.881047     -3.932776      1.315812
  H      -6.046709     -4.393827      2.941048
  H      -4.280232     -2.715380      3.343340
  H      -5.318673      5.345521      5.462677
  H      -4.280540      6.289587      6.545953
  H      -4.453301      7.424419      4.463969
  H      -2.782430      6.819385      4.567903
  H      -6.657398      5.146075      1.252133
  H      -2.828761      3.282210     -0.464834
  H      -0.461724      3.115930      0.313767
  H       0.235115      4.211492      2.441140
  H      -1.398662      5.483234      3.785427
  H      -7.265084      1.200289      6.677554
  H      -7.065952      2.451049      5.429151
  H      -5.715930      0.615878      4.148103
  H      -6.602285     -0.546462      5.154917
  H      -8.658763      2.909562      1.585337
  H     -11.255598     -0.865363      1.176573
  H     -11.334857     -3.074309      2.347827
  H      -9.774966     -3.547679      4.229254
  H      -8.095176     -1.875387      4.911213
  N      -4.696051      2.919323      3.797734
87
Coordinates from ORCA-job orca E -6085.275844578949
  N      -2.360905      1.454223      4.670465
  Mo     -3.882827      2.632646      5.215653
  N      -5.270993      1.740571      6.323498
  C      -5.047458      1.552285      7.751513
  C      -3.582707      1.226882      8.041383
  N      -2.691027      2.183868      7.373545
  C      -1.407643      1.617894      6.945853
  C      -1.577173      0.763886      5.691046
  C      -2.589935      3.503109      8.012297
  C      -2.460420      4.594379      6.942724
  N      -3.502098      4.456377      5.927219
  H      -0.569618      0.535681      5.294500
  H      -2.029193     -0.215552      5.952564
  H      -0.740797      2.458369      6.704275
  H      -0.926753      1.029645      7.752685
  H      -2.525335      5.583286      7.428195
  H      -1.452621      4.538431      6.487218
  H      -3.513455      3.672762      8.583964
  H      -1.739003      3.547139      8.721078
  H      -5.672298      0.726046      8.136263
  H      -5.348070      2.457116      8.319748
  H      -3.361323      0.233180      7.625047
  H      -3.400848      1.183590      9.133499
  C      -2.161768      0.917874      3.324971
  C      -2.953843     -0.381290      3.047081
  C      -4.117803     -0.228371      2.089337
  N      -4.201455      0.877539      1.370967
  C      -5.264206      1.022351      0.535136
  N      -6.226337      0.151047      0.306615
  C      -6.149937     -1.019775      1.009397
  C      -7.148966     -2.004623      0.810441
  C      -7.114037     -3.182637      1.525757
  C      -6.079086     -3.425844      2.458631
  C      -5.090029     -2.485167      2.668210
  C      -5.099879     -1.263538      1.949800
  C      -4.286426      5.647734      5.632918
  C      -3.801275      6.514807      4.442125
  C      -4.030686      5.832370      3.124065
  N      -5.279662      5.852130      2.668974
  C      -5.537446      5.167229      1.526917
  N      -4.676159      4.533798      0.753474
  C      -3.380938      4.523365      1.185905
  C      -2.401963      3.845352      0.418260
  C      -1.098839      3.774702      0.863416
  C      -0.721870      4.374366      2.088471
  C      -1.652351      5.052005      2.849362
  C      -2.997316      5.152266      2.412624
  C      -6.634394      1.488663      5.843432
  C      -6.657044      0.434958      4.718746
  C      -7.787179      0.603139      3.739535
  N      -7.809049      1.759163      3.085793
  C      -8.737998      1.923032      2.114287
  N      -9.654163      1.056835      1.722481
  C      -9.672933     -0.131621      2.396063
  C     -10.623692     -1.115410      2.025366
  C     -10.665442     -2.324595      2.687008
  C      -9.771055     -2.596267      3.748791
  C      -8.827244     -1.662686      4.122439
  C      -8.747833     -0.415023      3.453926
  H      -2.475200      1.670120      2.592665
  H      -1.083770      0.728356      3.172095
  H      -3.338768     -0.779620      3.999720
  H      -2.292553     -1.169172      2.646236
  H      -5.310850      1.980763      0.008366
  H      -7.944741     -1.787215      0.097013
  H      -7.900933     -3.925750      1.385906
  H      -6.067825     -4.362395      3.018865
  H      -4.294634     -2.683776      3.387699
  H      -5.325784      5.361290      5.419289
  H      -4.306006      6.293829      6.529361
  H      -4.414153      7.428851      4.448684
  H      -2.752464      6.807384      4.583733
  H      -6.590129      5.135288      1.220960
  H      -2.718307      3.370651     -0.511003
  H      -0.351486      3.239189      0.274988
  H       0.311042      4.296464      2.431946
  H      -1.355946      5.504429      3.795764
  H      -7.266843      1.150018      6.682283
  H      -7.075824      2.415748      5.448295
  H      -5.741252      0.596732      4.131481
  H      -6.612658     -0.579398      5.133643
  H      -8.694717      2.885525      1.590125
  H     -11.306666     -0.881876      1.207374
  H     -11.391001     -3.084003      2.390516
  H      -9.822670     -3.556300      4.265101
  H      -8.129990     -1.889060      4.929114
  N      -4.722079      2.917446      3.802877
87
Coordinates from ORCA-job orca E -6085.276784055413
  N      -2.358642      1.498480      4.654029
  Mo     -3.906580      2.631987      5.218841
  N      -5.271315      1.698035      6.322019
  C      -5.040739      1.496735      7.747693
  C      -3.567401      1.204815      8.030848
  N      -2.701485      2.187218      7.366055
  C      -1.406242      1.655277      6.930044
  C      -1.562347      0.810974      5.667318
  C      -2.631186      3.502504      8.016200
  C      -2.511185      4.605551      6.958883
  N      -3.544865      4.458559      5.935719
  H      -0.551828      0.601793      5.267637
  H      -1.998281     -0.177965      5.920343
  H      -0.758752      2.512770      6.695909
  H      -0.910098      1.068666      7.728758
  H      -2.600620      5.586544      7.456772
  H      -1.498746      4.577052      6.510532
  H      -3.566817      3.650359      8.574107
  H      -1.792048      3.556239      8.738360
  H      -5.641745      0.647657      8.120855
  H      -5.366629      2.384345      8.328883
  H      -3.324897      0.218846      7.608000
  H      -3.380220      1.159009      9.121919
  C      -2.156686      0.971579      3.305441
  C      -2.939063     -0.331576      3.019939
  C      -4.105287     -0.179799      2.065294
  N      -4.186613      0.922980      1.341693
  C      -5.251558      1.067247      0.508464
  N      -6.220368      0.200457      0.290743
  C      -6.146695     -0.966825      0.999797
  C      -7.152103     -1.947479      0.811847
  C      -7.117374     -3.123112      1.531245
  C      -6.077811     -3.367069      2.458781
  C      -5.083763     -2.429656      2.659005
  C      -5.092257     -1.211203      1.935131
  C      -4.307515      5.655244      5.608108
  C      -3.779218      6.502515      4.421621
  C      -3.994022      5.810404      3.105619
  N      -5.235327      5.839709      2.630540
  C      -5.482440      5.149175      1.489298
  N      -4.614974      4.505034      0.731707
  C      -3.326504      4.486415      1.183402
  C      -2.340586      3.801030      0.431192
  C      -1.044848      3.722103      0.896223
  C      -0.682698      4.318805      2.127213
  C      -1.619839      5.003453      2.873482
  C      -2.956843      5.114551      2.415092
  C      -6.638680      1.447240      5.849909
  C      -6.667326      0.407906      4.712371
  C      -7.812359      0.576780      3.750839
  N      -7.846285      1.735284      3.101749
  C      -8.788260      1.899292      2.142656
  N      -9.706358      1.031193      1.759286
  C      -9.715250     -0.158289      2.431328
  C     -10.670217     -1.142256      2.072034
  C     -10.703952     -2.351355      2.734412
  C      -9.796545     -2.622699      3.785336
  C      -8.848065     -1.689016      4.147277
  C      -8.776557     -0.441527      3.477353
  H      -2.476602      1.725739      2.577886
  H      -1.077463      0.791423      3.149530
  H      -3.316778     -0.741780      3.970199
  H      -2.272185     -1.109961      2.609520
  H      -5.294394      2.021657     -0.025886
  H      -7.951516     -1.729572      0.102549
  H      -7.907457     -3.864168      1.399110
  H      -6.067088     -4.301507      3.022630
  H      -4.285374     -2.628800      3.375055
  H      -5.343326      5.377493      5.367487
  H      -4.344562      6.310267      6.497425
  H      -4.374728      7.427996      4.405540
  H      -2.728672      6.777967      4.582761
  H      -6.530676      5.125384      1.167791
  H      -2.646154      3.327446     -0.502359
  H      -0.291893      3.182091      0.319049
  H       0.344046      4.232379      2.486959
  H      -1.335885      5.452691      3.825284
  H      -7.261772      1.094787      6.690024
  H      -7.087661      2.377605      5.471332
  H      -5.760924      0.585362      4.115293
  H      -6.607350     -0.611212      5.113535
  H      -8.755796      2.863821      1.621532
  H     -11.363848     -0.908534      1.263046
  H     -11.434299     -3.110029      2.447514
  H      -9.842758     -3.582195      4.303313
  H      -8.142209     -1.914431      4.946776
  N      -4.754771      2.913305      3.809998
87
Coordinates from ORCA-job orca E -6085.277606967489
  N      -2.367491      1.528494      4.638715
  Mo     -3.928291      2.633758      5.219563
  N      -5.277184      1.671193      6.317315
  C      -5.040338      1.457651      7.740719
  C      -3.561525      1.187676      8.018103
  N      -2.713457      2.187366      7.356927
  C      -1.410912      1.679635      6.912971
  C      -1.559366      0.843043      5.644611
  C      -2.662129      3.497330      8.019014
  C      -2.549944      4.611315      6.973670
  N      -3.578761      4.460151      5.946171
  H      -0.547869      0.648132      5.240489
  H      -1.983161     -0.152556      5.892034
  H      -0.777972      2.549288      6.684007
  H      -0.902776      1.094215      7.704952
  H      -2.656999      5.584707      7.483453
  H      -1.535104      4.604293      6.529547
  H      -3.605084      3.629746      8.568444
  H      -1.830532      3.554143      8.749551
  H      -5.624103      0.592131      8.103615
  H      -5.383189      2.331303      8.332955
  H      -3.305243      0.207518      7.590007
  H      -3.370652      1.139282      9.108368
  C      -2.164872      1.008789      3.287111
  C      -2.937096     -0.299401      2.996940
  C      -4.102772     -0.153965      2.040886
  N      -4.178274      0.940672      1.304278
  C      -5.240474      1.078274      0.466552
  N      -6.213280      0.213485      0.258534
  C      -6.144945     -0.946043      0.980685
  C      -7.153218     -1.925634      0.801669
  C      -7.120923     -3.095338      1.530815
  C      -6.082406     -3.333190      2.461127
  C      -5.086770     -2.395970      2.654160
  C      -5.091904     -1.184108      1.919196
  C      -4.319115      5.663686      5.595538
  C      -3.750105      6.497627      4.418798
  C      -3.952741      5.804827      3.101001
  N      -5.187754      5.843102      2.610858
  C      -5.425812      5.156046      1.465600
  N      -4.552988      4.509754      0.716061
  C      -3.270039      4.482995      1.182686
  C      -2.277488      3.800511      0.436490
  C      -0.987108      3.715158      0.915113
  C      -0.637471      4.300498      2.155166
  C      -1.581006      4.982080      2.895930
  C      -2.912185      5.102040      2.422551
  C      -6.648298      1.422607      5.853738
  C      -6.681467      0.392420      4.708682
  C      -7.837990      0.557554      3.761010
  N      -7.879544      1.712366      3.105650
  C      -8.830605      1.869078      2.154272
  N      -9.749399      0.996372      1.782875
  C      -9.751665     -0.188380      2.463330
  C     -10.707481     -1.176435      2.117809
  C     -10.734506     -2.380802      2.789134
  C      -9.819173     -2.642879      3.835659
  C      -8.869688     -1.705019      4.183956
  C      -8.804604     -0.462616      3.504041
  H      -2.490983      1.763721      2.563004
  H      -1.084664      0.837639      3.128802
  H      -3.309844     -0.717188      3.945574
  H      -2.263352     -1.069790      2.582364
  H      -5.277576      2.025257     -0.081234
  H      -7.951660     -1.712636      0.089716
  H      -7.911792     -3.836618      1.404719
  H      -6.073979     -4.262714      3.033116
  H      -4.289660     -2.590601      3.372844
  H      -5.351314      5.396192      5.329456
  H      -4.369995      6.322566      6.481404
  H      -4.326251      7.434926      4.387394
  H      -2.697807      6.752715      4.600326
  H      -6.470545      5.138293      1.132872
  H      -2.573993      3.334487     -0.503845
  H      -0.228769      3.178548      0.341790
  H       0.384890      4.207886      2.525799
  H      -1.307005      5.423129      3.854520
  H      -7.263777      1.061226      6.695721
  H      -7.102197      2.355227      5.486746
  H      -5.782900      0.581621      4.103883
  H      -6.608617     -0.629234      5.101431
  H      -8.805340      2.830320      1.627000
  H     -11.407421     -0.949543      1.312299
  H     -11.466281     -3.142117      2.513078
  H      -9.860721     -3.598264      4.361639
  H      -8.158533     -1.922948      4.980936
  N      -4.781671      2.915133      3.813592
87
Coordinates from ORCA-job orca E -6085.278381411144
  N      -2.378039      1.554893      4.621254
  Mo     -3.950368      2.632724      5.215891
  N      -5.284539      1.643125      6.306617
  C      -5.041444      1.418599      7.727772
  C      -3.557989      1.170306      8.000944
  N      -2.726921      2.187090      7.345229
  C      -1.417152      1.704127      6.893776
  C      -1.555935      0.874300      5.619982
  C      -2.694140      3.491525      8.019612
  C      -2.593733      4.616238      6.985288
  N      -3.617466      4.459077      5.953590
  H      -0.543179      0.697116      5.211343
  H      -1.964548     -0.128963      5.861842
  H      -0.800320      2.586499      6.669490
  H      -0.896476      1.122006      7.680035
  H      -2.718862      5.582411      7.505208
  H      -1.577075      4.630956      6.545116
  H      -3.641941      3.607878      8.564385
  H      -1.867486      3.551670      8.755384
  H      -5.608545      0.537853      8.080647
  H      -5.400309      2.278657      8.330124
  H      -3.286958      0.196332      7.567842
  H      -3.365446      1.119274      9.090812
  C      -2.172518      1.044821      3.266088
  C      -2.935517     -0.267128      2.969072
  C      -4.099004     -0.123374      2.010476
  N      -4.161267      0.962482      1.259652
  C      -5.220264      1.100708      0.418274
  N      -6.203899      0.245358      0.222028
  C      -6.149053     -0.905702      0.958716
  C      -7.168575     -1.875890      0.791722
  C      -7.147649     -3.038388      1.532704
  C      -6.110996     -3.277287      2.464852
  C      -5.105609     -2.348540      2.647681
  C      -5.098279     -1.144717      1.899586
  C      -4.337314      5.667688      5.579984
  C      -3.726777      6.490589      4.416559
  C      -3.908741      5.797523      3.095687
  N      -5.135999      5.836893      2.587218
  C      -5.357668      5.151541      1.437694
  N      -4.473387      4.508746      0.698660
  C      -3.197332      4.481669      1.183796
  C      -2.192336      3.806435      0.447532
  C      -0.908501      3.721791      0.943462
  C      -0.578344      4.298784      2.192829
  C      -1.534063      4.972926      2.924401
  C      -2.858628      5.094211      2.432354
  C      -6.657568      1.390857      5.850415
  C      -6.690730      0.365217      4.701591
  C      -7.857441      0.521227      3.765792
  N      -7.904476      1.667835      3.096589
  C      -8.865397      1.813996      2.153618
  N      -9.788548      0.937323      1.802237
  C      -9.786456     -0.238027      2.499172
  C     -10.748979     -1.228017      2.178494
  C     -10.772640     -2.422256      2.867912
  C      -9.846151     -2.672122      3.907823
  C      -8.890409     -1.732048      4.232143
  C      -8.829243     -0.499846      3.533573
  H      -2.504248      1.801688      2.546449
  H      -1.091120      0.883561      3.106749
  H      -3.305537     -0.691847      3.915442
  H      -2.256178     -1.030684      2.550744
  H      -5.244812      2.039505     -0.144018
  H      -7.965218     -1.662272      0.077847
  H      -7.945592     -3.773397      1.414815
  H      -6.112106     -4.200782      3.046643
  H      -4.310715     -2.543884      3.368619
  H      -5.363706      5.407523      5.286161
  H      -4.405825      6.329774      6.462479
  H      -4.285387      7.437783      4.368669
  H      -2.675068      6.727691      4.623626
  H      -6.398180      5.131534      1.091906
  H      -2.474497      3.345478     -0.499734
  H      -0.140347      3.191882      0.376947
  H       0.438908      4.206035      2.577364
  H      -1.274717      5.408517      3.889620
  H      -7.265887      1.022252      6.694490
  H      -7.118005      2.323228      5.490971
  H      -5.799740      0.565459      4.089586
  H      -6.603984     -0.657010      5.090243
  H      -8.845031      2.768475      1.613957
  H     -11.457337     -1.010336      1.377769
  H     -11.510978     -3.184293      2.611679
  H      -9.885315     -3.619228      4.448809
  H      -8.172521     -1.939716      5.025964
  N      -4.807235      2.911296      3.811682
87
Coordinates from ORCA-job orca E -6085.279098885978
  N      -2.396117      1.574190      4.609629
  Mo     -3.973759      2.634123      5.215547
  N      -5.296592      1.626738      6.302798
  C      -5.046455      1.392875      7.721540
  C      -3.559637      1.159882      7.989117
  N      -2.742241      2.189613      7.337005
  C      -1.427875      1.725566      6.878186
  C      -1.560455      0.899435      5.601549
  C      -2.721240      3.489418      8.021047
  C      -2.632328      4.622332      6.994968
  N      -3.653127      4.459872      5.961119
  H      -0.547418      0.737879      5.187674
  H      -1.955298     -0.109926      5.840499
  H      -0.824651      2.617669      6.655432
  H      -0.896310      1.147797      7.660299
  H      -2.770534      5.583065      7.521921
  H      -1.615038      4.653025      6.556667
  H      -3.670399      3.593956      8.565848
  H      -1.895842      3.551576      8.757839
  H      -5.601208      0.501344      8.067100
  H      -5.415130      2.242379      8.332744
  H      -3.278252      0.191049      7.551127
  H      -3.364527      1.106153      9.078413
  C      -2.187119      1.075409      3.250653
  C      -2.939855     -0.240190      2.942873
  C      -4.098856     -0.096872      1.978979
  N      -4.148024      0.983439      1.218974
  C      -5.201563      1.124454      0.371726
  N      -6.193646      0.277860      0.180023
  C      -6.151876     -0.868084      0.925239
  C      -7.180297     -1.829645      0.762313
  C      -7.170362     -2.988878      1.508513
  C      -6.137060     -3.232375      2.443139
  C      -5.124169     -2.311421      2.623539
  C      -5.105454     -1.111076      1.870116
  C      -4.351472      5.673910      5.565330
  C      -3.700810      6.483733      4.414969
  C      -3.864708      5.790216      3.091841
  N      -5.084445      5.832975      2.566494
  C      -5.291936      5.151432      1.412244
  N      -4.397955      4.512336      0.681795
  C      -3.128697      4.481934      1.184166
  C      -2.113738      3.812116      0.456525
  C      -0.836490      3.724417      0.968390
  C      -0.523261      4.291993      2.226482
  C      -1.488657      4.960737      2.949981
  C      -2.806821      5.086199      2.441388
  C      -6.670465      1.368974      5.853321
  C      -6.699682      0.345133      4.702928
  C      -7.874871      0.487900      3.776409
  N      -7.927262      1.624334      3.090492
  C      -8.896930      1.757331      2.154854
  N      -9.823413      0.875519      1.824841
  C      -9.816028     -0.288854      2.540227
  C     -10.781516     -1.283424      2.243347
  C     -10.799063     -2.467090      2.950968
  C      -9.862887     -2.701583      3.985998
  C      -8.904777     -1.756453      4.287696
  C      -8.850085     -0.535115      3.569952
  H      -2.523815      1.835360      2.536829
  H      -1.104401      0.925027      3.090947
  H      -3.309063     -0.673769      3.885207
  H      -2.253283     -0.995220      2.520796
  H      -5.214409      2.058006     -0.199411
  H      -7.973927     -1.612534      0.046158
  H      -7.974536     -3.717517      1.393518
  H      -6.147468     -4.152892      3.029454
  H      -4.332820     -2.510077      3.347384
  H      -5.372139      5.421520      5.246441
  H      -4.434987      6.340551      6.443233
  H      -4.239798      7.441330      4.351866
  H      -2.649991      6.701048      4.646392
  H      -6.328070      5.132461      1.053514
  H      -2.383462      3.357746     -0.497476
  H      -0.060650      3.199313      0.407985
  H       0.488795      4.196640      2.623804
  H      -1.241298      5.389899      3.921233
  H      -7.273414      0.995703      6.699111
  H      -7.136850      2.299784      5.497505
  H      -5.815806      0.557634      4.085291
  H      -6.597748     -0.676330      5.089924
  H      -8.881565      2.703883      1.601302
  H     -11.497056     -1.077623      1.445897
  H     -11.540364     -3.232178      2.713237
  H      -9.897344     -3.640233      4.541764
  H      -8.180413     -1.951593      5.078856
  N      -4.834437      2.909969      3.812493
87
Coordinates from ORCA-job orca E -6085.279731918942
  N      -2.404579      1.583398      4.608541
  Mo     -3.987042      2.634231      5.214941
  N      -5.307907      1.614618      6.293225
  C      -5.058937      1.371712      7.710690
  C      -3.571106      1.147766      7.980389
  N      -2.759482      2.186793      7.335744
  C      -1.440404      1.735173      6.877685
  C      -1.563924      0.912254      5.598566
  C      -2.748237      3.482171      8.027802
  C      -2.662753      4.622123      7.009668
  N      -3.677166      4.458109      5.969605
  H      -0.549198      0.761585      5.184999
  H      -1.950545     -0.101113      5.833589
  H      -0.845071      2.633503      6.658867
  H      -0.905438      1.160032      7.659357
  H      -2.812313      5.578078      7.542219
  H      -1.643105      4.664416      6.577418
  H      -3.699904      3.578081      8.569809
  H      -1.926169      3.544282      8.768132
  H      -5.607584      0.472970      8.047299
  H      -5.435920      2.213060      8.328036
  H      -3.281269      0.183385      7.538195
  H      -3.378553      1.090056      9.069902
  C      -2.189119      1.093569      3.247859
  C      -2.937889     -0.221899      2.929743
  C      -4.089402     -0.075163      1.957714
  N      -4.118673      0.997132      1.185039
  C      -5.164182      1.143037      0.329187
  N      -6.168560      0.309783      0.143024
  C      -6.147488     -0.827986      0.901283
  C      -7.189065     -1.776240      0.743864
  C      -7.197368     -2.929333      1.499519
  C      -6.170533     -3.179257      2.439368
  C      -5.145940     -2.270701      2.615741
  C      -5.108454     -1.076968      1.852752
  C      -4.353489      5.679101      5.555943
  C      -3.667927      6.479415      4.419633
  C      -3.826451      5.795643      3.090693
  N      -5.041649      5.853799      2.556826
  C      -5.246899      5.186359      1.394323
  N      -4.352656      4.549117      0.662758
  C      -3.087557      4.502393      1.174126
  C      -2.072719      3.834014      0.444963
  C      -0.799947      3.729522      0.964403
  C      -0.491263      4.278571      2.231823
  C      -1.456276      4.946038      2.956859
  C      -2.769916      5.088771      2.441057
  C      -6.679391      1.350837      5.840947
  C      -6.699586      0.324983      4.691654
  C      -7.881067      0.450120      3.770709
  N      -7.938288      1.573836      3.064447
  C      -8.916694      1.691189      2.136050
  N      -9.847686      0.804897      1.831501
  C      -9.835334     -0.345705      2.568667
  C     -10.806656     -1.343033      2.301551
  C     -10.819982     -2.512577      3.032232
  C      -9.872617     -2.730377      4.060863
  C      -8.909238     -1.781961      4.334201
  C      -8.859933     -0.574548      3.593066
  H      -2.524380      1.857066      2.537514
  H      -1.105424      0.947698      3.091456
  H      -3.312024     -0.659998      3.867771
  H      -2.246899     -0.973074      2.508036
  H      -5.159073      2.069046     -0.254045
  H      -7.977056     -1.554322      0.023039
  H      -8.010925     -3.647932      1.387804
  H      -6.195636     -4.094642      3.033071
  H      -4.360069     -2.474046      3.344158
  H      -5.369277      5.436102      5.215513
  H      -4.448589      6.348029      6.430984
  H      -4.184449      7.448985      4.351851
  H      -2.616635      6.672772      4.669069
  H      -6.280539      5.179276      1.028642
  H      -2.339454      3.393974     -0.516498
  H      -0.024360      3.205568      0.402710
  H       0.517028      4.170063      2.635112
  H      -1.211364      5.361088      3.934805
  H      -7.282866      0.976226      6.685657
  H      -7.148979      2.279196      5.482888
  H      -5.821326      0.548791      4.070355
  H      -6.582751     -0.694055      5.080801
  H      -8.905587      2.627451      1.565587
  H     -11.530635     -1.150273      1.508528
  H     -11.567007     -3.279101      2.818340
  H      -9.903751     -3.657936      4.634986
  H      -8.177629     -1.963096      5.121997
  N      -4.842851      2.911290      3.808852
87
Coordinates from ORCA-job orca E -6085.280318471114
  N      -2.429967      1.599372      4.596337
  Mo     -4.010737      2.645589      5.213157
  N      -5.325314      1.618166      6.291797
  C      -5.068397      1.362521      7.705390
  C      -3.578487      1.143130      7.966304
  N      -2.775141      2.191298      7.325740
  C      -1.455059      1.750273      6.860110
  C      -1.578108      0.931302      5.578518
  C      -2.767784      3.481734      8.026709
  C      -2.689777      4.629153      7.016356
  N      -3.703295      4.465988      5.974771
  H      -0.564340      0.792028      5.158784
  H      -1.954749     -0.086307      5.811028
  H      -0.867398      2.653712      6.641739
  H      -0.912847      1.176577      7.637792
  H      -2.845253      5.580815      7.554785
  H      -1.670048      4.680091      6.584954
  H      -3.717723      3.569663      8.573063
  H      -1.943582      3.542647      8.764635
  H      -5.611784      0.458341      8.035866
  H      -5.445926      2.196062      8.332943
  H      -3.285412      0.183815      7.515467
  H      -3.380962      1.078254      9.054479
  C      -2.215568      1.121780      3.231381
  C      -2.951175     -0.199165      2.902817
  C      -4.102716     -0.056452      1.930216
  N      -4.133396      1.016300      1.157739
  C      -5.177766      1.160296      0.300447
  N      -6.181573      0.326195      0.114542
  C      -6.158619     -0.812242      0.871520
  C      -7.198528     -1.762142      0.712896
  C      -7.202790     -2.918315      1.463801
  C      -6.172860     -3.170159      2.399630
  C      -5.150426     -2.259525      2.578186
  C      -5.118226     -1.061558      1.821632
  C      -4.357877      5.693143      5.543312
  C      -3.638793      6.480014      4.419120
  C      -3.781434      5.793056      3.089914
  N      -4.989410      5.853262      2.540094
  C      -5.181339      5.185922      1.375464
  N      -4.279307      4.544834      0.656800
  C      -3.021369      4.494792      1.185200
  C      -1.999232      3.822237      0.470193
  C      -0.733524      3.715096      1.005924
  C      -0.439519      4.266067      2.275993
  C      -1.411847      4.937405      2.987534
  C      -2.718464      5.082720      2.455133
  C      -6.696273      1.350217      5.843106
  C      -6.709498      0.330470      4.688703
  C      -7.903171      0.438039      3.781890
  N      -7.978422      1.556304      3.068636
  C      -8.971165      1.660312      2.154083
  N      -9.899146      0.764382      1.868551
  C      -9.866492     -0.381437      2.612508
  C     -10.830969     -1.390076      2.363670
  C     -10.822288     -2.555847      3.100415
  C      -9.859274     -2.758704      4.117563
  C      -8.902725     -1.798636      4.373436
  C      -8.876081     -0.595026      3.625291
  H      -2.559592      1.887868      2.528222
  H      -1.130977      0.988464      3.070417
  H      -3.319866     -0.649852      3.836761
  H      -2.251173     -0.937676      2.473796
  H      -5.173039      2.085709     -0.283595
  H      -7.988325     -1.539015     -0.005460
  H      -8.015748     -3.637680      1.351442
  H      -6.194473     -4.088280      2.989048
  H      -4.362631     -2.464162      3.304036
  H      -5.368451      5.458304      5.182745
  H      -4.463984      6.366491      6.413675
  H      -4.138024      7.457587      4.338075
  H      -2.589826      6.657993      4.688679
  H      -6.209582      5.182533      0.995390
  H      -2.254956      3.381549     -0.493866
  H       0.047634      3.188028      0.455139
  H       0.563089      4.155675      2.692497
  H      -1.177367      5.353633      3.967488
  H      -7.296339      0.968782      6.687137
  H      -7.171643      2.277382      5.489557
  H      -5.842202      0.575931      4.060546
  H      -6.569393     -0.687866      5.071916
  H      -8.976207      2.593358      1.578650
  H     -11.567208     -1.209249      1.579242
  H     -11.563694     -3.331237      2.900285
  H      -9.873040     -3.683698      4.696289
  H      -8.158716     -1.967774      5.152171
  N      -4.869923      2.926628      3.809703
87
Coordinates from ORCA-job orca E -6085.280866386166
  N      -2.439912      1.606822      4.593126
  Mo     -4.023151      2.650159      5.209415
  N      -5.339040      1.615951      6.281012
  C      -5.083875      1.350985      7.693013
  C      -3.593845      1.133955      7.955342
  N      -2.792047      2.187956      7.322303
  C      -1.469331      1.753418      6.858319
  C      -1.586528      0.938726      5.573503
  C      -2.790251      3.474550      8.029857
  C      -2.711477      4.627848      7.026630
  N      -3.719125      4.467468      5.978693
  H      -0.571384      0.806362      5.154765
  H      -1.958471     -0.081722      5.801056
  H      -0.884711      2.659856      6.644126
  H      -0.926695      1.179307      7.635429
  H      -2.874298      5.575593      7.569946
  H      -1.689477      4.686130      6.601361
  H      -3.741814      3.556721      8.574292
  H      -1.968378      3.534020      8.770537
  H      -5.625413      0.443045      8.016115
  H      -5.464915      2.178810      8.326114
  H      -3.297119      0.178326      7.499185
  H      -3.397925      1.063176      9.043442
  C      -2.220466      1.139266      3.226133
  C      -2.950811     -0.182189      2.887864
  C      -4.098513     -0.036890      1.911725
  N      -4.120423      1.033396      1.135351
  C      -5.162361      1.181227      0.275887
  N      -6.173413      0.355023      0.093792
  C      -6.159829     -0.780526      0.855254
  C      -7.208066     -1.722036      0.701534
  C      -7.220301     -2.876354      1.455316
  C      -6.190529     -3.134481      2.389505
  C      -5.160953     -2.231281      2.564444
  C      -5.120665     -1.035248      1.805278
  C      -4.353683      5.700983      5.534587
  C      -3.606742      6.479256      4.422991
  C      -3.743597      5.800366      3.088818
  N      -4.946494      5.873896      2.529714
  C      -5.134260      5.217275      1.358556
  N      -4.232032      4.572659      0.643209
  C      -2.978964      4.508605      1.181441
  C      -1.956559      3.833039      0.469626
  C      -0.695437      3.713873      1.013584
  C      -0.406606      4.255371      2.288845
  C      -1.379290      4.929040      2.997736
  C      -2.681100      5.086643      2.457241
  C      -6.707138      1.343365      5.826861
  C      -6.712749      0.321687      4.673757
  C      -7.915358      0.409893      3.776768
  N      -8.001958      1.517630      3.048160
  C      -9.005890      1.605513      2.143998
  N      -9.934078      0.702799      1.882083
  C      -9.889078     -0.432131      2.641606
  C     -10.853236     -1.446981      2.418300
  C     -10.832790     -2.601804      3.171724
  C      -9.857460     -2.787538      4.180407
  C      -8.900931     -1.821048      4.411571
  C      -8.886820     -0.628166      3.646121
  H      -2.565515      1.908425      2.526882
  H      -1.135141      1.010797      3.065957
  H      -3.321377     -0.639575      3.817641
  H      -2.246333     -0.915095      2.456543
  H      -5.148842      2.103104     -0.313654
  H      -7.997201     -1.494387     -0.016207
  H      -8.039174     -3.589424      1.345906
  H      -6.218137     -4.051346      2.980632
  H      -4.373495     -2.440474      3.289372
  H      -5.359834      5.474954      5.156782
  H      -4.468542      6.375846      6.402727
  H      -4.087935      7.465649      4.338967
  H      -2.558655      6.639328      4.706743
  H      -6.158514      5.227939      0.968651
  H      -2.208501      3.400393     -0.499083
  H       0.086001      3.184799      0.465089
  H       0.592263      4.135710      2.711786
  H      -1.148279      5.337848      3.981650
  H      -7.309637      0.961573      6.669058
  H      -7.184289      2.268352      5.469841
  H      -5.853781      0.579929      4.039432
  H      -6.554735     -0.693549      5.058512
  H      -9.021186      2.530097      1.555711
  H     -11.599337     -1.279603      1.640183
  H     -11.574630     -3.381813      2.991870
  H      -9.861906     -3.704323      4.772219
  H      -8.147527     -1.976594      5.184077
  N      -4.877010      2.937052      3.803392
87
Coordinates from ORCA-job orca E -6085.281372347077
  N      -2.452915      1.614158      4.589278
  Mo     -4.037221      2.657472      5.205689
  N      -5.354854      1.618329      6.272044
  C      -5.100204      1.342828      7.681821
  C      -3.610168      1.125793      7.943812
  N      -2.809182      2.184920      7.318371
  C      -1.484695      1.755528      6.855293
  C      -1.597729      0.945439      5.567032
  C      -2.811886      3.467693      8.032656
  C      -2.731438      4.626983      7.036930
  N      -3.733098      4.471216      5.982401
  H      -0.581620      0.819203      5.148584
  H      -1.965214     -0.077717      5.789700
  H      -0.902146      2.664233      6.644902
  H      -0.941713      1.180144      7.631246
  H      -2.900807      5.570709      7.585470
  H      -1.707270      4.692242      6.617863
  H      -3.764762      3.544593      8.575553
  H      -1.992002      3.525165      8.775764
  H      -5.640850      0.431888      7.997867
  H      -5.482740      2.165159      8.321228
  H      -3.311801      0.173846      7.481119
  H      -3.414622      1.047828      9.031510
  C      -2.229735      1.156643      3.219990
  C      -2.951341     -0.167613      2.872779
  C      -4.097137     -0.021792      1.894894
  N      -4.114758      1.047930      1.117482
  C      -5.155156      1.197758      0.256463
  N      -6.170066      0.375984      0.075983
  C      -6.161201     -0.758717      0.838844
  C      -7.214658     -1.694869      0.688202
  C      -7.230951     -2.848861      1.442518
  C      -6.199828     -3.112305      2.373696
  C      -5.165740     -2.213801      2.546340
  C      -5.121956     -1.017432      1.787849
  C      -4.347094      5.711153      5.526951
  C      -3.573170      6.480099      4.427833
  C      -3.704832      5.809230      3.088773
  N      -4.902625      5.896636      2.520876
  C      -5.086734      5.250381      1.343476
  N      -4.185498      4.599857      0.632149
  C      -2.937262      4.521508      1.179508
  C      -1.915530      3.841110      0.471243
  C      -0.658578      3.710758      1.022276
  C      -0.373555      4.245087      2.301332
  C      -1.345831      4.922215      3.007561
  C      -2.643374      5.091236      2.460152
  C      -6.720278      1.342506      5.813112
  C      -6.718497      0.318862      4.661769
  C      -7.929666      0.387969      3.775162
  N      -8.028719      1.486330      3.033803
  C      -9.044017      1.559412      2.140848
  N      -9.971004      0.649732      1.900378
  C      -9.911946     -0.476128      2.672198
  C     -10.873060     -1.498311      2.470618
  C     -10.838319     -2.644472      3.236595
  C      -9.851347     -2.813914      4.236783
  C      -8.897578     -1.839796      4.447082
  C      -8.898084     -0.655637      3.668070
  H      -2.579437      1.927311      2.524823
  H      -1.143632      1.036061      3.058861
  H      -3.321015     -0.633377      3.798570
  H      -2.241070     -0.892799      2.437862
  H      -5.136598      2.117575     -0.336179
  H      -8.004344     -1.463563     -0.027794
  H      -8.053975     -3.557610      1.335445
  H      -6.230246     -4.029225      2.964592
  H      -4.377510     -2.426855      3.269309
  H      -5.348755      5.494533      5.132376
  H      -4.469996      6.387484      6.392906
  H      -4.036553      7.474884      4.341429
  H      -2.526254      6.622974      4.724667
  H      -6.106886      5.275941      0.944020
  H      -2.164621      3.414898     -0.501064
  H       0.122522      3.178702      0.476148
  H       0.622022      4.117086      2.729618
  H      -1.117289      5.325339      3.994367
  H      -7.326073      0.961290      6.653321
  H      -7.197886      2.265639      5.451889
  H      -5.868256      0.589624      4.020977
  H      -6.542520     -0.692993      5.048048
  H      -9.071123      2.477007      1.542395
  H     -11.628545     -1.343942      1.698850
  H     -11.577604     -3.430564      3.073457
  H      -9.844416     -3.724342      4.838313
  H      -8.134552     -1.982702      5.212558
  N      -4.886329      2.952432      3.798565
87
Coordinates from ORCA-job orca E -6085.281841732616
  N      -2.468980      1.627816      4.578654
  Mo     -4.055167      2.666614      5.199732
  N      -5.370880      1.619991      6.262670
  C      -5.113979      1.333253      7.669604
  C      -3.623238      1.117648      7.928301
  N      -2.825278      2.183089      7.309955
  C      -1.499515      1.761060      6.844464
  C      -1.609677      0.957792      5.551431
  C      -2.832849      3.461760      8.031540
  C      -2.752442      4.627398      7.043673
  N      -3.748851      4.476725      5.983292
  H      -0.593173      0.839419      5.131463
  H      -1.970995     -0.068886      5.768024
  H      -0.920376      2.672960      6.638282
  H      -0.953877      1.183583      7.617058
  H      -2.928004      5.566751      7.598069
  H      -1.726603      4.700298      6.629911
  H      -3.786614      3.532589      8.573668
  H      -2.014231      3.517528      8.776272
  H      -5.651847      0.418342      7.978906
  H      -5.498106      2.149061      8.316434
  H      -3.323301      0.169986      7.457861
  H      -3.426092      1.031613      9.015179
  C      -2.243207      1.182776      3.205935
  C      -2.954774     -0.144941      2.849772
  C      -4.101839      0.000091      1.873258
  N      -4.119568      1.069376      1.095093
  C      -5.161128      1.219293      0.235316
  N      -6.178558      0.399743      0.058936
  C      -6.170164     -0.734049      0.823320
  C      -7.227280     -1.667012      0.678484
  C      -7.243547     -2.820332      1.433987
  C      -6.208625     -3.086426      2.360224
  C      -5.171266     -2.190667      2.527555
  C      -5.127838     -0.994566      1.768577
  C      -4.343432      5.722333      5.517714
  C      -3.542735      6.481440      4.431172
  C      -3.663414      5.815467      3.088349
  N      -4.853985      5.913176      2.507184
  C      -5.029196      5.272366      1.325398
  N      -4.125723      4.614430      0.623719
  C      -2.884332      4.525536      1.184795
  C      -1.860094      3.838454      0.486549
  C      -0.609257      3.700615      1.049574
  C      -0.333208      4.233428      2.331193
  C      -1.308329      4.915694      3.028565
  C      -2.599815      5.092292      2.469035
  C      -6.734029      1.339011      5.800882
  C      -6.726040      0.312079      4.652353
  C      -7.945238      0.363148      3.776068
  N      -8.056794      1.452366      3.022866
  C      -9.083102      1.511278      2.141248
  N     -10.008568      0.594989      1.921313
  C      -9.935387     -0.522303      2.704301
  C     -10.893214     -1.551385      2.523533
  C     -10.844118     -2.689417      3.300832
  C      -9.845537     -2.843401      4.291977
  C      -8.894748     -1.862091      4.482239
  C      -8.910005     -0.685983      3.691154
  H      -2.600390      1.955074      2.516434
  H      -1.156407      1.072308      3.042149
  H      -3.320451     -0.620211      3.772211
  H      -2.239046     -0.861405      2.409329
  H      -5.141469      2.137468     -0.359926
  H      -8.019677     -1.434040     -0.034047
  H      -8.069426     -3.526584      1.331670
  H      -6.238834     -4.003015      2.951711
  H      -4.380176     -2.405711      3.246893
  H      -5.340254      5.514878      5.106476
  H      -4.474227      6.400439      6.381172
  H      -3.990376      7.483085      4.339562
  H      -2.498372      6.609958      4.743191
  H      -6.043686      5.309805      0.912869
  H      -2.102390      3.414264     -0.488408
  H       0.174022      3.164250      0.510712
  H       0.657755      4.100213      2.768638
  H      -1.086323      5.317646      4.017376
  H      -7.341918      0.958867      6.640148
  H      -7.212844      2.259584      5.434853
  H      -5.884223      0.592840      4.004742
  H      -6.533734     -0.696122      5.040867
  H      -9.122122      2.422116      1.533352
  H     -11.657916     -1.409346      1.758438
  H     -11.580663     -3.481290      3.153722
  H      -9.827115     -3.747754      4.902456
  H      -8.122133     -1.992998      5.240287
  N      -4.904445      2.969695      3.794257
87
Coordinates from ORCA-job orca E -6085.282283913651
  N      -2.487541      1.636763      4.571596
  Mo     -4.074257      2.673803      5.195515
  N      -5.388062      1.622220      6.257103
  C      -5.128229      1.324751      7.661141
  C      -3.636749      1.110732      7.916091
  N      -2.842295      2.181919      7.303594
  C      -1.515419      1.766797      6.835943
  C      -1.623480      0.967531      5.540100
  C      -2.855028      3.457156      8.031101
  C      -2.774612      4.628262      7.050203
  N      -3.764845      4.481311      5.983566
  H      -0.606962      0.856121      5.118194
  H      -1.978614     -0.062052      5.753198
  H      -0.940154      2.681651      6.631897
  H      -0.966719      1.188919      7.606073
  H      -2.957082      5.563520      7.609559
  H      -1.746989      4.709020      6.642215
  H      -3.809991      3.522505      8.571765
  H      -2.038141      3.511879      8.777799
  H      -5.663205      0.406049      7.964169
  H      -5.513669      2.134218      8.315066
  H      -3.335458      0.167008      7.438646
  H      -3.437588      1.017648      9.002075
  C      -2.259170      1.201963      3.196268
  C      -2.959387     -0.129958      2.831779
  C      -4.106158      0.014788      1.855037
  N      -4.121540      1.084702      1.077581
  C      -5.162348      1.237169      0.217428
  N      -6.182372      0.420898      0.041559
  C      -6.176961     -0.713082      0.805748
  C      -7.238245     -1.641497      0.662731
  C      -7.257338     -2.795341      1.417405
  C      -6.220881     -3.066817      2.340355
  C      -5.179762     -2.175168      2.506291
  C      -5.134024     -0.977879      1.749279
  C      -4.339367      5.732079      5.507089
  C      -3.511024      6.481404      4.434951
  C      -3.621875      5.822273      3.087766
  N      -4.805303      5.932480      2.494561
  C      -4.972591      5.301083      1.306522
  N      -4.067350      4.639070      0.611082
  C      -2.832476      4.537937      1.184356
  C      -1.805833      3.848759      0.491585
  C      -0.560572      3.701820      1.064431
  C      -0.292844      4.226919      2.350961
  C      -1.270641      4.909940      3.043803
  C      -2.556690      5.095890      2.474508
  C      -6.748991      1.336687      5.793399
  C      -6.734014      0.304466      4.649627
  C      -7.958611      0.338169      3.780890
  N      -8.080374      1.418158      3.016025
  C      -9.116079      1.464169      2.144610
  N     -10.040640      0.542590      1.943905
  C      -9.955449     -0.566311      2.737699
  C     -10.910217     -1.601330      2.575911
  C     -10.848316     -2.731709      3.363461
  C      -9.839638     -2.871518      4.346447
  C      -8.891997     -1.883784      4.518747
  C      -8.920248     -0.715360      3.716546
  H      -2.624490      1.974547      2.511490
  H      -1.171687      1.102898      3.030478
  H      -3.321543     -0.614313      3.750714
  H      -2.237746     -0.837465      2.386608
  H      -5.139414      2.154309     -0.379242
  H      -8.031529     -1.404778     -0.047552
  H      -8.086605     -3.497970      1.317087
  H      -6.253219     -3.983955      2.930845
  H      -4.387767     -2.394298      3.223372
  H      -5.330310      5.533535      5.077921
  H      -4.478951      6.412301      6.367555
  H      -3.941466      7.490330      4.339744
  H      -2.469614      6.593496      4.762620
  H      -5.981612      5.351417      0.882319
  H      -2.041950      3.431275     -0.487777
  H       0.224761      3.164686      0.529330
  H       0.693996      4.087443      2.795715
  H      -1.054277      5.306169      4.036169
  H      -7.360001      0.959982      6.631948
  H      -7.227362      2.254540      5.420262
  H      -5.898901      0.592634      3.996704
  H      -6.528038     -0.699479      5.042295
  H      -9.165230      2.368359      1.527738
  H     -11.682757     -1.470635      1.816707
  H     -11.582124     -3.528650      3.230873
  H      -9.810889     -3.769986      4.965158
  H      -8.111058     -2.003587      5.270069
  N      -4.924812      2.983015      3.791944
87
Coordinates from ORCA-job orca E -6085.282700411808
  N      -2.508606      1.652605      4.556493
  Mo     -4.095587      2.684071      5.188160
  N      -5.404667      1.625180      6.248766
  C      -5.139929      1.316075      7.649429
  C      -3.647092      1.104921      7.898581
  N      -2.857625      2.182578      7.291411
  C      -1.530360      1.775515      6.818325
  C      -1.638404      0.982511      5.518584
  C      -2.874309      3.453683      8.025808
  C      -2.794985      4.630831      7.052502
  N      -3.780617      4.488441      5.981140
  H      -0.622606      0.878556      5.093029
  H      -1.987344     -0.050134      5.727097
  H      -0.959537      2.693787      6.617033
  H      -0.976999      1.196076      7.583998
  H      -2.983010      5.561665      7.617643
  H      -1.766164      4.718974      6.648799
  H      -3.829992      3.513580      8.565822
  H      -2.058342      3.506457      8.773696
  H      -5.670519      0.392673      7.945817
  H      -5.527018      2.118133      8.311407
  H      -3.344472      0.165573      7.413399
  H      -3.444462      1.004288      8.983326
  C      -2.279125      1.230188      3.177495
  C      -2.970757     -0.104278      2.804776
  C      -4.119024      0.039846      1.829521
  N      -4.132959      1.107871      1.049270
  C      -5.174262      1.260296      0.189779
  N      -6.197097      0.446614      0.018274
  C      -6.193526     -0.685066      0.785808
  C      -7.258488     -1.610054      0.648319
  C      -7.279185     -2.761949      1.405995
  C      -6.240680     -3.034908      2.326257
  C      -5.196141     -2.146372      2.486954
  C      -5.148985     -0.950790      1.727308
  C      -4.336805      5.744280      5.496527
  C      -3.482259      6.484462      4.438430
  C      -3.577501      5.827909      3.088721
  N      -4.751915      5.945312      2.479360
  C      -4.906060      5.317221      1.287696
  N      -3.995332      4.650198      0.604404
  C      -2.769084      4.541446      1.194595
  C      -1.737085      3.847166      0.514884
  C      -0.500082      3.693717      1.103589
  C      -0.246402      4.217232      2.393642
  C      -1.229786      4.904456      3.074299
  C      -2.507678      5.096971      2.488832
  C      -6.763424      1.331649      5.784213
  C      -6.741815      0.291452      4.647264
  C      -7.971263      0.306904      3.785293
  N      -8.103662      1.376067      3.006972
  C      -9.147914      1.406739      2.144962
  N     -10.071066      0.479470      1.964950
  C      -9.973723     -0.619306      2.771415
  C     -10.925393     -1.660238      2.630761
  C     -10.850644     -2.781377      3.430333
  C      -9.831494     -2.905496      4.404617
  C      -8.887105     -1.911315      4.556921
  C      -8.928648     -0.751829      3.742132
  H      -2.651915      2.004679      2.498953
  H      -1.191304      1.141056      3.008852
  H      -3.328797     -0.596639      3.720981
  H      -2.244894     -0.804188      2.354494
  H      -5.149453      2.174963     -0.410663
  H      -8.053156     -1.372476     -0.060174
  H      -8.111069     -3.462176      1.310216
  H      -6.274329     -3.950560      2.919027
  H      -4.402677     -2.366618      3.202136
  H      -5.321964      5.554319      5.050710
  H      -4.484043      6.426237      6.354413
  H      -3.898158      7.498889      4.336526
  H      -2.445277      6.583327      4.783848
  H      -5.908433      5.375096      0.849138
  H      -1.962825      3.431485     -0.467742
  H       0.289557      3.153184      0.578255
  H       0.734190      4.073326      2.850736
  H      -1.023818      5.299152      4.069560
  H      -7.375818      0.958918      6.623497
  H      -7.243166      2.245167      5.402626
  H      -5.912530      0.584134      3.988988
  H      -6.523824     -0.707519      5.046183
  H      -9.207061      2.302588      1.517025
  H     -11.705860     -1.541851      1.877633
  H     -11.582242     -3.582973      3.314249
  H      -9.792283     -3.796750      5.033192
  H      -8.098050     -2.018768      5.301666
  N      -4.950790      3.000677      3.788888
87
Coordinates from ORCA-job orca E -6085.283093159708
  N      -2.529449      1.661911      4.545937
  Mo     -4.113501      2.694485      5.181789
  N      -5.421424      1.633093      6.241107
  C      -5.153910      1.312395      7.638731
  C      -3.660465      1.101289      7.884026
  N      -2.873300      2.183126      7.281801
  C      -1.546112      1.780417      6.805295
  C      -1.655276      0.991063      5.503518
  C      -2.891806      3.450370      8.022235
  C      -2.810294      4.632764      7.055966
  N      -3.790465      4.495580      5.979240
  H      -0.640326      0.890938      5.075107
  H      -2.001150     -0.043050      5.709731
  H      -0.977558      2.700407      6.605519
  H      -0.990261      1.199713      7.568204
  H      -3.002734      5.559770      7.626024
  H      -1.779804      4.725913      6.657439
  H      -3.848807      3.507296      8.560232
  H      -2.077671      3.499739      8.772323
  H      -5.682486      0.385692      7.928186
  H      -5.541588      2.108217      8.307712
  H      -3.357908      0.165237      7.392550
  H      -3.455718      0.994086      8.967760
  C      -2.298754      1.248189      3.164646
  C      -2.982908     -0.088382      2.785248
  C      -4.129874      0.055086      1.808581
  N      -4.140088      1.121440      1.025725
  C      -5.179470      1.273987      0.164237
  N      -6.204282      0.462682     -0.006448
  C      -6.204695     -0.666844      0.764077
  C      -7.272460     -1.588748      0.628213
  C      -7.297045     -2.738750      1.388610
  C      -6.259587     -3.013083      2.309608
  C      -5.212492     -2.127473      2.468780
  C      -5.161716     -0.933381      1.707009
  C      -4.329624      5.756439      5.488631
  C      -3.451550      6.489727      4.444982
  C      -3.536417      5.838677      3.091967
  N      -4.702712      5.968264      2.469728
  C      -4.847825      5.348725      1.272465
  N      -3.934380      4.678671      0.595987
  C      -2.715976      4.557050      1.199849
  C      -1.681441      3.859639      0.527204
  C      -0.452120      3.693896      1.128363
  C      -0.209137      4.208033      2.424245
  C      -1.195158      4.897972      3.098249
  C      -2.465221      5.103102      2.500207
  C      -6.777411      1.332798      5.774124
  C      -6.748429      0.282005      4.646611
  C      -7.980921      0.278958      3.789408
  N      -8.123315      1.337459      2.998382
  C      -9.175310      1.353591      2.145458
  N     -10.097248      0.421505      1.985557
  C      -9.988395     -0.667471      2.803859
  C     -10.937075     -1.713615      2.683421
  C     -10.849778     -2.826108      3.493651
  C      -9.820577     -2.935687      4.459061
  C      -8.879715     -1.935540      4.592615
  C      -8.933992     -0.784531      3.766361
  H      -2.676909      2.023855      2.490561
  H      -1.210669      1.167018      2.994653
  H      -3.339428     -0.586432      3.698825
  H      -2.252809     -0.782197      2.332524
  H      -5.151224      2.186166     -0.439800
  H      -8.066121     -1.350345     -0.081045
  H      -8.130904     -3.436813      1.294337
  H      -6.296391     -3.927248      2.904381
  H      -4.420057     -2.348692      3.184728
  H      -5.309027      5.574654      5.027234
  H      -4.483809      6.439013      6.344831
  H      -3.852298      7.509946      4.340516
  H      -2.418458      6.573333      4.805553
  H      -5.844026      5.418485      0.822026
  H      -1.899529      3.451673     -0.460360
  H       0.339568      3.151322      0.608323
  H       0.765505      4.055074      2.890941
  H      -0.996935      5.285312      4.097970
  H      -7.393270      0.966952      6.613827
  H      -7.256148      2.241778      5.381060
  H      -5.923166      0.576392      3.984171
  H      -6.520932     -0.711186      5.054400
  H      -9.243471      2.241116      1.506868
  H     -11.724960     -1.606491      1.936420
  H     -11.579116     -3.631804      3.393164
  H      -9.771109     -3.820092      5.096467
  H      -8.083178     -2.031575      5.330877
  N      -4.971030      3.019263      3.785494
87
Coordinates from ORCA-job orca E -6085.283456490210
  N      -2.551370      1.672500      4.533987
  Mo     -4.131261      2.707008      5.175194
  N      -5.438513      1.644436      6.233380
  C      -5.168438      1.311626      7.627815
  C      -3.674531      1.100029      7.869579
  N      -2.889011      2.185291      7.271732
  C      -1.562429      1.785476      6.791338
  C      -1.673861      0.999979      5.487348
  C      -2.907788      3.448762      8.018049
  C      -2.822239      4.635928      7.058140
  N      -3.797226      4.504944      5.976097
  H      -0.659957      0.902376      5.055986
  H      -2.018077     -0.035114      5.691291
  H      -0.995241      2.706620      6.593165
  H      -1.004506      1.202934      7.551360
  H      -3.017615      5.559788      7.632394
  H      -1.789838      4.731855      6.664958
  H      -3.866323      3.504242      8.553511
  H      -2.095793      3.493642      8.770761
  H      -5.695459      0.381832      7.909909
  H      -5.556501      2.101229      8.303764
  H      -3.372358      0.166807      7.372589
  H      -3.467898      0.986967      8.952374
  C      -2.320152      1.266434      3.150650
  C      -2.998639     -0.071175      2.764984
  C      -4.144423      0.073074      1.787503
  N      -4.151727      1.139295      1.004104
  C      -5.189825      1.293064      0.141576
  N      -6.216387      0.483896     -0.029287
  C      -6.219973     -0.644910      0.742182
  C      -7.290212     -1.564104      0.607005
  C      -7.317934     -2.713296      1.368434
  C      -6.281118     -2.989864      2.289496
  C      -5.231751     -2.107026      2.447960
  C      -5.178019     -0.913323      1.685660
  C      -4.319981      5.770743      5.480218
  C      -3.420623      6.497366      4.449710
  C      -3.495343      5.849908      3.094380
  N      -4.652677      5.991987      2.458360
  C      -4.788571      5.378811      1.256735
  N      -3.872870      4.703177      0.588948
  C      -2.663337      4.567841      1.207670
  C      -1.626855      3.864032      0.544718
  C      -0.406471      3.684985      1.160078
  C      -0.175079      4.191447      2.461133
  C      -1.163208      4.887228      3.125940
  C      -2.423808      5.106483      2.513222
  C      -6.791286      1.336827      5.763360
  C      -6.753917      0.274309      4.646720
  C      -7.989062      0.251331      3.794132
  N      -8.143380      1.299096      2.991133
  C      -9.202808      1.299206      2.147201
  N     -10.121621      0.360963      2.007035
  C      -9.999052     -0.718391      2.836152
  C     -10.942497     -1.771329      2.735336
  C     -10.840293     -2.875456      3.555156
  C      -9.800739     -2.969305      4.511098
  C      -8.865612     -1.961655      4.626469
  C      -8.935202     -0.818733      3.790021
  H      -2.702349      2.043744      2.480912
  H      -1.231933      1.191471      2.979308
  H      -3.354028     -0.574496      3.675977
  H      -2.265292     -0.759696      2.309485
  H      -5.159139      2.204213     -0.463982
  H      -8.083294     -1.324193     -0.102347
  H      -8.153418     -3.409500      1.274762
  H      -6.320603     -3.903376      2.885047
  H      -4.440052     -2.329850      3.164170
  H      -5.294040      5.596803      5.004949
  H      -4.480059      6.453855      6.334957
  H      -3.807495      7.522555      4.342366
  H      -2.391555      6.567217      4.824320
  H      -5.778100      5.460358      0.793988
  H      -1.836720      3.462201     -0.447129
  H       0.386846      3.137845      0.647389
  H       0.792388      4.028032      2.939053
  H      -0.973832      5.268489      4.129718
  H      -7.411029      0.978700      6.603520
  H      -7.268783      2.240554      5.357392
  H      -5.932252      0.569695      3.980339
  H      -6.516851     -0.712465      5.064446
  H      -9.281256      2.178278      1.498311
  H     -11.737932     -1.676198      1.994764
  H     -11.565659     -3.686441      3.469716
  H      -9.738987     -3.847251      5.156294
  H      -8.061529     -2.045542      5.357975
  N      -4.991368      3.040116      3.782433
87
Coordinates from ORCA-job orca E -6085.283790016760
  N      -2.570688      1.679181      4.525522
  Mo     -4.144434      2.720556      5.169145
  N      -5.454569      1.660206      6.224835
  C      -5.185274      1.315353      7.616612
  C      -3.691688      1.100587      7.857612
  N      -2.904688      2.187042      7.263933
  C      -1.578955      1.786404      6.782004
  C      -1.692870      1.003915      5.476582
  C      -2.921150      3.447241      8.015212
  C      -2.827684      4.638319      7.061058
  N      -3.797073      4.514652      5.973503
  H      -0.679722      0.905766      5.043662
  H      -2.038490     -0.030958      5.678945
  H      -1.010367      2.706998      6.585666
  H      -1.021680      1.201159      7.540401
  H      -3.024125      5.559898      7.638615
  H      -1.792987      4.733841      6.673704
  H      -3.881635      3.504078      8.547047
  H      -2.111979      3.486096      8.771284
  H      -5.713266      0.383858      7.890904
  H      -5.573216      2.099992      8.298259
  H      -3.390953      0.168995      7.356806
  H      -3.485002      0.982737      8.939869
  C      -2.338422      1.277835      3.141341
  C      -3.014074     -0.059566      2.750780
  C      -4.158354      0.085838      1.772071
  N      -4.164255      1.152783      0.989252
  C      -5.200287      1.305954      0.124365
  N      -6.226006      0.496202     -0.049412
  C      -6.231013     -0.632749      0.721777
  C      -7.300266     -1.552799      0.583934
  C      -7.328993     -2.701996      1.345249
  C      -6.294093     -2.978136      2.268576
  C      -5.245711     -2.094815      2.429380
  C      -5.191122     -0.900803      1.667542
  C      -4.305979      5.785015      5.474743
  C      -3.389821      6.507225      4.455559
  C      -3.458254      5.864904      3.097436
  N      -4.607392      6.022281      2.450233
  C      -4.737305      5.417149      1.243948
  N      -3.822220      4.734702      0.582238
  C      -2.620931      4.582629      1.213074
  C      -1.585462      3.870587      0.557416
  C      -0.373253      3.675983      1.184139
  C      -0.149820      4.173830      2.489896
  C      -1.137291      4.876766      3.148094
  C      -2.389092      5.112361      2.523721
  C      -6.803431      1.346741      5.748808
  C      -6.758601      0.272814      4.642920
  C      -7.997625      0.230936      3.797067
  N      -8.167442      1.270996      2.987158
  C      -9.236181      1.257287      2.155032
  N     -10.150830      0.312565      2.033260
  C     -10.010919     -0.760367      2.867919
  C     -10.948052     -1.820494      2.784983
  C     -10.827658     -2.919222      3.609504
  C      -9.775377     -3.000079      4.552605
  C      -8.846945     -1.984600      4.651371
  C      -8.935201     -0.846748      3.809716
  H      -2.721791      2.056816      2.474437
  H      -1.250089      1.205598      2.969892
  H      -3.369864     -0.566483      3.659519
  H      -2.278478     -0.744658      2.293823
  H      -5.168536      2.216787     -0.481703
  H      -8.091845     -1.313562     -0.127252
  H      -8.163305     -3.399194      1.249275
  H      -6.334550     -3.891695      2.863891
  H      -4.455407     -2.317359      3.147163
  H      -5.275704      5.618219      4.988369
  H      -4.470378      6.467631      6.329086
  H      -3.764956      7.536656      4.348361
  H      -2.363852      6.564668      4.840519
  H      -5.720290      5.513720      0.770578
  H      -1.789732      3.475763     -0.438398
  H       0.419540      3.123211      0.676782
  H       0.811007      3.998097      2.976688
  H      -0.954206      5.251468      4.155452
  H      -7.429075      0.997278      6.588237
  H      -7.277669      2.245742      5.329227
  H      -5.941023      0.569063      3.971859
  H      -6.511805     -0.707561      5.069932
  H      -9.327727      2.130371      1.500008
  H     -11.752931     -1.734991      2.053549
  H     -11.548323     -3.735698      3.537793
  H      -9.698848     -3.873923      5.201723
  H      -8.033746     -2.058589      5.373745
  N      -5.005251      3.062906      3.778616
87
Coordinates from ORCA-job orca E -6085.284097015810
  N      -2.591073      1.686878      4.514777
  Mo     -4.159233      2.734380      5.161639
  N      -5.472760      1.675318      6.213577
  C      -5.204490      1.317216      7.602298
  C      -3.711352      1.100074      7.843426
  N      -2.923003      2.188267      7.254890
  C      -1.597800      1.787272      6.771736
  C      -1.713298      1.008613      5.464040
  C      -2.937992      3.444850      8.012048
  C      -2.835999      4.640288      7.064152
  N      -3.799051      4.524770      5.970236
  H      -0.700579      0.910603      5.030171
  H      -2.059991     -0.026418      5.663820
  H      -1.028104      2.707746      6.578263
  H      -1.041256      1.199153      7.528477
  H      -3.034197      5.559440      7.645096
  H      -1.798613      4.735713      6.683746
  H      -3.900861      3.502625      8.539585
  H      -2.132346      3.477202      8.772216
  H      -5.732888      0.383357      7.867402
  H      -5.593370      2.095755      8.290276
  H      -3.410891      0.170400      7.338938
  H      -3.505391      0.977606      8.925304
  C      -2.357515      1.289839      3.129665
  C      -3.032256     -0.046561      2.733881
  C      -4.174912      0.102733      1.753997
  N      -4.176999      1.171237      0.973025
  C      -5.211790      1.328621      0.107485
  N      -6.240518      0.522837     -0.067627
  C      -6.250020     -0.606951      0.702242
  C      -7.323428     -1.522301      0.564251
  C      -7.356327     -2.672445      1.323870
  C      -6.321437     -2.954656      2.245499
  C      -5.269361     -2.075891      2.406802
  C      -5.210741     -0.880523      1.647180
  C      -4.291179      5.800310      5.467536
  C      -3.356779      6.516400      4.460497
  C      -3.416565      5.877785      3.100238
  N      -4.557779      6.046096      2.441887
  C      -4.680529      5.445252      1.232739
  N      -3.764923      4.755848      0.578867
  C      -2.571595      4.591669      1.221658
  C      -1.535772      3.871774      0.575126
  C      -0.331165      3.666791      1.213145
  C      -0.116298      4.160920      2.521785
  C      -1.104560      4.870394      3.171740
  C      -2.348305      5.117028      2.535653
  C      -6.817613      1.357101      5.731404
  C      -6.762691      0.271556      4.637417
  C      -8.004831      0.206412      3.798319
  N      -8.190329      1.234103      2.976090
  C      -9.266493      1.200112      2.153765
  N     -10.174368      0.246360      2.053314
  C     -10.016649     -0.815253      2.899196
  C     -10.944378     -1.885170      2.837700
  C     -10.804866     -2.973557      3.672883
  C      -9.742023     -3.033861      4.605651
  C      -8.823141     -2.008088      4.684146
  C      -8.931233     -0.880410      3.831292
  H      -2.740452      2.070842      2.464893
  H      -1.269088      1.218940      2.958757
  H      -3.389108     -0.556890      3.640200
  H      -2.295731     -0.729442      2.275088
  H      -5.176242      2.239569     -0.498249
  H      -8.114741     -1.278842     -0.145844
  H      -8.193686     -3.366036      1.227642
  H      -6.365506     -3.868875      2.839554
  H      -4.479499     -2.302780      3.123707
  H      -5.256111      5.641609      4.969217
  H      -4.460410      6.482868      6.321081
  H      -3.720633      7.549659      4.351767
  H      -2.334622      6.562805      4.856952
  H      -5.657433      5.552401      0.749291
  H      -1.733817      3.480136     -0.423234
  H       0.462192      3.108686      0.712482
  H       0.838470      3.976931      3.017440
  H      -0.928227      5.242598      4.181227
  H      -7.450175      1.016836      6.569513
  H      -7.287902      2.251042      5.297235
  H      -5.949854      0.569900      3.961538
  H      -6.503656     -0.701151      5.074669
  H      -9.371664      2.063553      1.488198
  H     -11.757139     -1.815189      2.113328
  H     -11.518329     -3.797613      3.617632
  H      -9.650015     -3.899943      5.263144
  H      -8.002279     -2.066493      5.399279
  N      -5.019444      3.085466      3.773110
87
Coordinates from ORCA-job orca E -6085.284390670440
  N      -2.607723      1.696107      4.501663
  Mo     -4.169308      2.750817      5.152079
  N      -5.487145      1.693144      6.198970
  C      -5.221322      1.321100      7.584508
  C      -3.728790      1.099926      7.826150
  N      -2.938040      2.189441      7.243333
  C      -1.613406      1.787624      6.759086
  C      -1.730265      1.014156      5.448641
  C      -2.949922      3.441641      8.007338
  C      -2.838635      4.641782      7.066601
  N      -3.796438      4.535637      5.967601
  H      -0.717925      0.916414      5.013881
  H      -2.078311     -0.021016      5.645061
  H      -1.041633      2.707575      6.569707
  H      -1.058440      1.195347      7.513689
  H      -3.036575      5.558406      7.651590
  H      -1.799040      4.735480      6.691815
  H      -3.914635      3.500943      8.531346
  H      -2.147101      3.466207      8.770737
  H      -5.751497      0.385660      7.840100
  H      -5.610363      2.093934      8.278704
  H      -3.429317      0.172137      7.317737
  H      -3.523919      0.972260      8.907579
  C      -2.374556      1.301929      3.115980
  C      -3.046717     -0.034839      2.717998
  C      -4.189931      0.113473      1.738800
  N      -4.195541      1.183318      0.959523
  C      -5.230115      1.337322      0.093144
  N      -6.255701      0.527942     -0.083668
  C      -6.261758     -0.602588      0.685036
  C      -7.331679     -1.521836      0.545779
  C      -7.360632     -2.672770      1.304323
  C      -6.324748     -2.952383      2.225663
  C      -5.276062     -2.069964      2.388118
  C      -5.221890     -0.873411      1.630006
  C      -4.276967      5.815739      5.465530
  C      -3.329094      6.529217      4.469356
  C      -3.381448      5.894163      3.107235
  N      -4.514117      6.075879      2.437667
  C      -4.630719      5.479325      1.225926
  N      -3.716639      4.779909      0.580562
  C      -2.532079      4.600857      1.235398
  C      -1.498616      3.868499      0.599245
  C      -0.302839      3.649513      1.249105
  C      -0.094915      4.141400      2.559651
  C      -1.081267      4.862130      3.200090
  C      -2.315867      5.122812      2.551984
  C      -6.828352      1.372302      5.709750
  C      -6.768070      0.279295      4.623325
  C      -8.016999      0.195415      3.796537
  N      -8.222985      1.216340      2.970646
  C      -9.310055      1.167239      2.163321
  N     -10.210632      0.204827      2.081793
  C     -10.030947     -0.850715      2.930778
  C     -10.949501     -1.929488      2.888571
  C     -10.787637     -3.012025      3.727292
  C      -9.710569     -3.057474      4.644412
  C      -8.800576     -2.022622      4.704254
  C      -8.931778     -0.900586      3.847362
  H      -2.759032      2.083643      2.452924
  H      -1.286182      1.232873      2.944258
  H      -3.402410     -0.547890      3.623186
  H      -2.308597     -0.714919      2.257712
  H      -5.197006      2.248310     -0.512613
  H      -8.123503     -1.280967     -0.164538
  H      -8.195051     -3.369553      1.206799
  H      -6.365628     -3.867453      2.818509
  H      -4.485373     -2.294793      3.104679
  H      -5.238213      5.664145      4.957995
  H      -4.449659      6.496295      6.319989
  H      -3.685314      7.565067      4.360733
  H      -2.310158      6.567801      4.874784
  H      -5.600505      5.600147      0.731672
  H      -1.691536      3.479138     -0.400970
  H       0.488800      3.082184      0.756249
  H       0.852792      3.946481      3.064493
  H      -0.910699      5.232723      4.211074
  H      -7.467445      1.038952      6.545729
  H      -7.294134      2.263310      5.265134
  H      -5.962659      0.581394      3.940173
  H      -6.495643     -0.687277      5.065965
  H      -9.432314      2.025251      1.493826
  H     -11.773243     -1.870433      2.175797
  H     -11.494381     -3.842680      3.687011
  H      -9.600969     -3.919125      5.304933
  H      -7.969588     -2.069776      5.408364
  N      -5.029608      3.111495      3.765776
87
Coordinates from ORCA-job orca E -6085.284676476760
  N      -2.624533      1.703461      4.487832
  Mo     -4.179524      2.766113      5.141253
  N      -5.503344      1.709614      6.181247
  C      -5.241004      1.322730      7.563408
  C      -3.749359      1.097225      7.806810
  N      -2.955427      2.188182      7.231054
  C      -1.631031      1.785495      6.746635
  C      -1.748242      1.017543      5.433063
  C      -2.964758      3.435617      8.002792
  C      -2.843774      4.641016      7.070104
  N      -3.795449      4.545087      5.965124
  H      -0.735856      0.920375      4.998253
  H      -2.097600     -0.017969      5.625382
  H      -1.057038      2.704987      6.562028
  H      -1.078222      1.188901      7.499409
  H      -3.042222      5.554681      7.659594
  H      -1.801684      4.733668      6.701994
  H      -3.931547      3.496038      8.522870
  H      -2.165213      3.451835      8.769847
  H      -5.773046      0.385506      7.808271
  H      -5.630973      2.089112      8.264141
  H      -3.450400      0.171503      7.294392
  H      -3.546697      0.963970      8.887958
  C      -2.391661      1.311235      3.101696
  C      -3.063579     -0.025128      2.701948
  C      -4.206013      0.123950      1.721894
  N      -4.210510      1.193830      0.942511
  C      -5.244031      1.347649      0.074762
  N      -6.270402      0.539326     -0.101894
  C      -6.278179     -0.590551      0.667698
  C      -7.349888     -1.507961      0.529945
  C      -7.380467     -2.658247      1.289428
  C      -6.344005     -2.939427      2.209726
  C      -5.293659     -2.058769      2.370782
  C      -5.238390     -0.862416      1.612419
  C      -4.262064      5.830621      5.463860
  C      -3.299318      6.540788      4.479843
  C      -3.342723      5.909719      3.115647
  N      -4.467941      6.100719      2.436055
  C      -4.577655      5.507399      1.222151
  N      -3.663321      4.801330      0.584386
  C      -2.486181      4.612527      1.249653
  C      -1.452688      3.872828      0.622029
  C      -0.264232      3.644735      1.282063
  C      -0.063946      4.134443      2.594628
  C      -1.050628      4.861731      3.227174
  C      -2.277766      5.131561      2.568717
  C      -6.841031      1.387873      5.684363
  C      -6.773673      0.287231      4.606077
  C      -8.028418      0.180269      3.791421
  N      -8.254028      1.189084      2.955718
  C      -9.349904      1.118925      2.161606
  N     -10.241331      0.146347      2.102418
  C     -10.040673     -0.897351      2.961239
  C     -10.947850     -1.986404      2.942402
  C     -10.764106     -3.057394      3.791404
  C      -9.675764     -3.080632      4.695993
  C      -8.776637     -2.035293      4.733092
  C      -8.930488     -0.924905      3.865083
  H      -2.776224      2.093666      2.439567
  H      -1.303373      1.242458      2.929715
  H      -3.419951     -0.539266      3.606214
  H      -2.325071     -0.704637      2.241462
  H      -5.209099      2.257339     -0.532850
  H      -8.141804     -1.266356     -0.180014
  H      -8.216439     -3.353363      1.193192
  H      -6.386064     -3.854124      2.803045
  H      -4.502720     -2.284578      3.086763
  H      -5.219244      5.687587      4.946256
  H      -4.438395      6.509039      6.319339
  H      -3.647885      7.579206      4.370903
  H      -2.284159      6.571826      4.895306
  H      -5.541421      5.637383      0.718617
  H      -1.639886      3.485539     -0.380107
  H       0.527506      3.071989      0.795653
  H       0.878087      3.932634      3.107338
  H      -0.885873      5.231380      4.239458
  H      -7.487809      1.062013      6.517458
  H      -7.301144      2.276168      5.228796
  H      -5.976617      0.594222      3.915360
  H      -6.485558     -0.671935      5.054873
  H      -9.489035      1.967494      1.483529
  H     -11.780479     -1.944225      2.238797
  H     -11.462121     -3.896045      3.768928
  H      -9.549097     -3.933519      5.364785
  H      -7.937344     -2.065632      5.428272
  N      -5.037694      3.136616      3.755998
87
Coordinates from ORCA-job orca E -6085.284954198050
  N      -2.639118      1.712686      4.470240
  Mo     -4.188161      2.781331      5.128234
  N      -5.517991      1.724442      6.160001
  C      -5.258937      1.322004      7.538301
  C      -3.768060      1.092044      7.783029
  N      -2.971268      2.185328      7.215781
  C      -1.646798      1.783382      6.730642
  C      -1.763284      1.022581      5.412866
  C      -2.978783      3.427006      7.996812
  C      -2.849155      4.638501      7.073290
  N      -3.795126      4.553685      5.962583
  H      -0.750600      0.927917      4.978088
  H      -2.112519     -0.014050      5.599498
  H      -1.071367      2.703113      6.551900
  H      -1.095627      1.182015      7.480812
  H      -3.047968      5.548637      7.668130
  H      -1.804814      4.730670      6.711486
  H      -3.947363      3.487299      8.513585
  H      -2.182109      3.434473      8.766990
  H      -5.792665      0.382866      7.771933
  H      -5.649839      2.081290      8.246152
  H      -3.469363      0.169114      7.265469
  H      -3.567654      0.951924      8.863696
  C      -2.408052      1.322244      3.083429
  C      -3.077862     -0.015168      2.683717
  C      -4.220903      0.131635      1.704083
  N      -4.227852      1.201316      0.924358
  C      -5.261939      1.352251      0.056611
  N      -6.287699      0.542866     -0.117737
  C      -6.293749     -0.585925      0.653416
  C      -7.365965     -1.503271      0.519642
  C      -7.394843     -2.652541      1.280758
  C      -6.355654     -2.932987      2.198242
  C      -5.304826     -2.052221      2.355504
  C      -5.251880     -0.856433      1.596112
  C      -4.249201      5.844895      5.464536
  C      -3.272691      6.553285      4.493146
  C      -3.305843      5.926211      3.126937
  N      -4.422890      6.126238      2.436437
  C      -4.524437      5.536046      1.220336
  N      -3.608892      4.824210      0.590755
  C      -2.439858      4.626142      1.267378
  C      -1.405394      3.880261      0.648656
  C      -0.225296      3.642539      1.320089
  C      -0.034547      4.128723      2.635421
  C      -1.022188      4.862196      3.259339
  C      -2.240867      5.141670      2.589277
  C      -6.853119      1.404175      5.656306
  C      -6.781346      0.298105      4.583956
  C      -8.042896      0.168769      3.783630
  N      -8.287637      1.164587      2.937722
  C      -9.391549      1.073129      2.156775
  N     -10.273305      0.090649      2.119894
  C     -10.052737     -0.939805      2.989748
  C     -10.948879     -2.038093      2.995482
  C     -10.745085     -3.095416      3.856997
  C      -9.647009     -3.095442      4.750101
  C      -8.758049     -2.040808      4.762954
  C      -8.932857     -0.944298      3.881622
  H      -2.795208      2.104421      2.422498
  H      -1.319953      1.255432      2.909702
  H      -3.432953     -0.530173      3.587963
  H      -2.338503     -0.693514      2.222890
  H      -5.228406      2.260505     -0.553172
  H      -8.159607     -1.262631     -0.188701
  H      -8.231430     -3.347357      1.187767
  H      -6.396174     -3.847053      2.792620
  H      -4.511981     -2.277261      3.069599
  H      -5.202557      5.710923      4.937537
  H      -4.428748      6.519965      6.322034
  H      -3.615117      7.593746      4.383977
  H      -2.261557      6.578329      4.918753
  H      -5.481928      5.674060      0.707100
  H      -1.585434      3.495955     -0.355953
  H       0.567105      3.064865      0.840629
  H       0.900957      3.919516      3.157044
  H      -0.864505      5.229923      4.273468
  H      -7.506779      1.084521      6.486520
  H      -7.307231      2.291352      5.192777
  H      -5.994447      0.610750      3.884240
  H      -6.476405     -0.653938      5.036806
  H      -9.547090      1.911657      1.469871
  H     -11.789532     -2.013789      2.300597
  H     -11.434658     -3.941300      3.853213
  H      -9.504954     -3.937890      5.428944
  H      -7.911536     -2.053435      5.449941
  N      -5.044010      3.161640      3.744237
87
Coordinates from ORCA-job orca E -6085.285215591606
  N      -2.651910      1.722252      4.450007
  Mo     -4.195480      2.795414      5.113741
  N      -5.530487      1.736872      6.137333
  C      -5.273495      1.318678      7.511267
  C      -3.783109      1.084656      7.755892
  N      -2.984432      2.181296      7.197901
  C      -1.659786      1.781737      6.711215
  C      -1.775316      1.028512      5.389097
  C      -2.991113      3.416670      7.988998
  C      -2.855187      4.634933      7.075452
  N      -3.796090      4.560922      5.959618
  H      -0.762341      0.937902      4.953914
  H      -2.122860     -0.009821      5.569563
  H      -1.084004      2.702329      6.538115
  H      -1.109139      1.175909      7.458178
  H      -3.054886      5.540909      7.676349
  H      -1.809025      4.728105      6.719236
  H      -3.961021      3.475200      8.503468
  H      -2.196564      3.415878      8.761413
  H      -5.808260      0.377424      7.733885
  H      -5.665046      2.070339      8.226819
  H      -3.484696      0.165261      7.231892
  H      -3.584211      0.936429      8.835741
  C      -2.424212      1.332659      3.062473
  C      -3.091120     -0.007000      2.665399
  C      -4.235387      0.134931      1.686596
  N      -4.245455      1.202736      0.904254
  C      -5.280002      1.347997      0.035880
  N      -6.304171      0.536078     -0.135025
  C      -6.307918     -0.589848      0.640352
  C      -7.379844     -1.508232      0.512034
  C      -7.407003     -2.654259      1.278129
  C      -6.365767     -2.930642      2.194554
  C      -5.314877     -2.048892      2.346123
  C      -5.264336     -0.855792      1.582355
  C      -4.239729      5.857597      5.466575
  C      -3.250716      6.566402      4.508397
  C      -3.271842      5.944207      3.139807
  N      -4.379465      6.153568      2.436924
  C      -4.470428      5.567984      1.217713
  N      -3.551930      4.852528      0.596518
  C      -2.392219      4.644986      1.286158
  C      -1.354951      3.895389      0.676571
  C      -0.184664      3.647279      1.361216
  C      -0.006772      4.126847      2.680846
  C      -0.996961      4.864579      3.295689
  C      -2.205717      5.154474      2.612230
  C      -6.863944      1.419174      5.628269
  C      -6.789951      0.308962      4.560494
  C      -8.058521      0.158905      3.775374
  N      -8.321298      1.142470      2.920591
  C      -9.432974      1.031968      2.153089
  N     -10.305597      0.040835      2.137007
  C     -10.066663     -0.976860      3.017020
  C     -10.952991     -2.082666      3.046370
  C     -10.731452     -3.126333      3.920152
  C      -9.624738     -3.104979      4.802305
  C      -8.744440     -2.042905      4.791578
  C      -8.937857     -0.960309      3.897227
  H      -2.816042      2.113515      2.402723
  H      -1.336471      1.268818      2.885470
  H      -3.443923     -0.521466      3.570843
  H      -2.350798     -0.684642      2.205042
  H      -5.248599      2.253377     -0.578262
  H      -8.174798     -1.270950     -0.195972
  H      -8.243667     -3.349567      1.189621
  H      -6.404668     -3.842379      2.792637
  H      -4.520482     -2.270806      3.059493
  H      -5.189275      5.732317      4.930636
  H      -4.422726      6.528216      6.326868
  H      -3.588549      7.608425      4.399538
  H      -2.243887      6.586712      4.944417
  H      -5.420702      5.714105      0.693483
  H      -1.525280      3.516484     -0.331815
  H       0.609837      3.066549      0.888940
  H       0.921027      3.909535      3.212851
  H      -0.848745      5.227924      4.312869
  H      -7.523382      1.104965      6.456086
  H      -7.312201      2.306162      5.158871
  H      -6.014145      0.627412      3.851147
  H      -6.468247     -0.636375      5.015963
  H      -9.604101      1.861282      1.458784
  H     -11.801084     -2.075080      2.360139
  H     -11.413667     -3.978085      3.934579
  H      -9.469143     -3.936965      5.491021
  H      -7.891253     -2.039163      5.470437
  N      -5.049664      3.185241      3.731306
87
Coordinates from ORCA-job orca E -6085.285451687441
  N      -2.663477      1.732049      4.430144
  Mo     -4.203227      2.806878      5.099755
  N      -5.541296      1.745848      6.117089
  C      -5.284376      1.313467      7.486596
  C      -3.793986      1.077272      7.729493
  N      -2.995315      2.178182      7.180072
  C      -1.670244      1.782915      6.691222
  C      -1.784528      1.036288      5.365343
  C      -3.003030      3.407890      7.979965
  C      -2.863460      4.632360      7.075408
  N      -3.799594      4.566847      5.954919
  H      -0.771346      0.951203      4.929276
  H      -2.128467     -0.004235      5.540163
  H      -1.095801      2.705165      6.522409
  H      -1.118466      1.174137      7.434967
  H      -3.065327      5.534275      7.681715
  H      -1.815778      4.728060      6.724349
  H      -3.974095      3.463349      8.492567
  H      -2.210236      3.401021      8.754158
  H      -5.818792      0.369768      7.699629
  H      -5.676626      2.057556      8.209623
  H      -3.495425      0.161883      7.198572
  H      -3.595352      0.920857      8.808245
  C      -2.439205      1.343818      3.041748
  C      -3.102283      0.001410      2.647568
  C      -4.248275      0.138518      1.670369
  N      -4.262276      1.205367      0.886698
  C      -5.298135      1.345946      0.019035
  N      -6.320823      0.531535     -0.148495
  C      -6.321469     -0.592405      0.629892
  C      -7.392937     -1.512009      0.506693
  C      -7.417329     -2.655797      1.276262
  C      -6.373436     -2.928777      2.190697
  C      -5.322760     -2.045856      2.337011
  C      -5.275321     -0.854669      1.570024
  C      -4.234108      5.867995      5.465715
  C      -3.233127      6.577870      4.520722
  C      -3.240629      5.960992      3.149663
  N      -4.336630      6.181857      2.432250
  C      -4.414535      5.602891      1.208887
  N      -3.492428      4.883940      0.597045
  C      -2.344239      4.664443      1.302168
  C      -1.303413      3.911252      0.703065
  C      -0.145256      3.650338      1.403357
  C       0.016594      4.120618      2.728447
  C      -0.976811      4.862580      3.332920
  C      -2.173222      5.165422      2.633613
  C      -6.873672      1.429959      5.604654
  C      -6.798701      0.315101      4.541772
  C      -8.073465      0.147081      3.770668
  N      -8.351614      1.119813      2.908338
  C      -9.470221      0.993615      2.153332
  N     -10.335311     -0.004101      2.155426
  C     -10.080706     -1.010599      3.043907
  C     -10.959212     -2.121817      3.093918
  C     -10.723086     -3.153503      3.978099
  C      -9.608783     -3.114655      4.850013
  C      -8.735259     -2.047199      4.818657
  C      -8.944094     -0.976590      3.913496
  H      -2.837009      2.123168      2.383869
  H      -1.351909      1.284382      2.860652
  H      -3.451918     -0.512875      3.554355
  H      -2.360771     -0.674844      2.187052
  H      -5.269951      2.249672     -0.597760
  H      -8.189726     -1.277503     -0.200188
  H      -8.253551     -3.352135      1.191689
  H      -6.410054     -3.838826      2.791519
  H      -4.526362     -2.265248      3.048946
  H      -5.179528      5.749960      4.920955
  H      -4.421331      6.534619      6.328244
  H      -3.566768      7.621246      4.412061
  H      -2.230961      6.593695      4.967620
  H      -5.355790      5.759329      0.671690
  H      -1.461537      3.539982     -0.310159
  H       0.652001      3.066777      0.939246
  H       0.934758      3.893085      3.272790
  H      -0.840637      5.219066      4.354230
  H      -7.537602      1.121508      6.431132
  H      -7.316757      2.316507      5.129758
  H      -6.033148      0.637664      3.823261
  H      -6.462557     -0.623959      5.000064
  H      -9.654963      1.814902      1.453081
  H     -11.813827     -2.128155      2.415780
  H     -11.399687     -4.009322      4.008910
  H      -9.441841     -3.937411      5.547122
  H      -7.875971     -2.029924      5.489589
  N      -5.057182      3.204430      3.719226
87
Coordinates from ORCA-job orca E -6085.285669387078
  N      -2.675395      1.743415      4.409962
  Mo     -4.212441      2.817480      5.086460
  N      -5.550791      1.752671      6.099796
  C      -5.291076      1.306495      7.464318
  C      -3.800028      1.070381      7.703113
  N      -3.003830      2.176958      7.161733
  C      -1.678182      1.788435      6.669444
  C      -1.791570      1.047622      5.340335
  C      -3.014638      3.401103      7.969918
  C      -2.874254      4.631829      7.074241
  N      -3.805749      4.572895      5.949434
  H      -0.778640      0.969729      4.902111
  H      -2.129759      0.004399      5.510303
  H      -1.107131      2.713385      6.503585
  H      -1.123129      1.178225      7.409596
  H      -3.080053      5.529248      7.685961
  H      -1.825314      4.732241      6.728242
  H      -3.986813      3.451746      8.480913
  H      -2.223388      3.389986      8.745656
  H      -5.823370      0.359617      7.668492
  H      -5.684032      2.042304      8.195373
  H      -3.500846      0.159845      7.164230
  H      -3.599803      0.905265      8.780298
  C      -2.455181      1.356902      3.020415
  C      -3.113547      0.011147      2.629477
  C      -4.261786      0.142617      1.654262
  N      -4.279396      1.207369      0.867672
  C      -5.316476      1.342528      0.000650
  N      -6.337532      0.525262     -0.163111
  C      -6.335044     -0.595894      0.619384
  C      -7.405386     -1.517521      0.501319
  C      -7.426881     -2.658351      1.275362
  C      -6.380956     -2.926413      2.188986
  C      -5.331115     -2.041632      2.329976
  C      -5.286811     -0.853106      1.558615
  C      -4.231274      5.877787      5.462562
  C      -3.217820      6.588705      4.531509
  C      -3.210347      5.977685      3.157950
  N      -4.292753      6.212265      2.424446
  C      -4.355866      5.641454      1.196297
  N      -3.430398      4.918002      0.594869
  C      -2.296069      4.683422      1.317447
  C      -1.252355      3.924623      0.730535
  C      -0.108644      3.648090      1.448337
  C       0.035315      4.107955      2.779192
  C      -0.960826      4.855755      3.371846
  C      -2.142380      5.174564      2.654742
  C      -6.882563      1.436971      5.586404
  C      -6.807104      0.316833      4.529015
  C      -8.086993      0.134049      3.770097
  N      -8.378399      1.098191      2.902426
  C      -9.503513      0.959934      2.159217
  N     -10.362695     -0.042603      2.176670
  C     -10.094221     -1.040539      3.070760
  C     -10.966407     -2.155754      3.137801
  C     -10.717450     -3.178428      4.028954
  C      -9.595754     -3.126479      4.890567
  C      -8.727784     -2.054988      4.842278
  C      -8.950193     -0.993148      3.930026
  H      -2.860122      2.134473      2.364852
  H      -1.368490      1.303278      2.834297
  H      -3.459152     -0.503042      3.537867
  H      -2.370427     -0.663091      2.168561
  H      -5.291000      2.243714     -0.620019
  H      -8.203600     -1.286919     -0.205246
  H      -8.261978     -3.356509      1.194608
  H      -6.415286     -3.834161      2.793439
  H      -4.533154     -2.257378      3.041307
  H      -5.171808      5.765746      4.908199
  H      -4.424071      6.541024      6.326530
  H      -3.547035      7.633428      4.422953
  H      -2.220799      6.599611      4.990030
  H      -5.286235      5.810958      0.644457
  H      -1.396726      3.562159     -0.287939
  H       0.690995      3.060390      0.993603
  H       0.941891      3.867756      3.337386
  H      -0.838536      5.203888      4.397791
  H      -7.549406      1.134465      6.412807
  H      -7.321801      2.322293      5.105938
  H      -6.050260      0.641826      3.802477
  H      -6.459361     -0.616587      4.990438
  H      -9.700313      1.774899      1.454939
  H     -11.827133     -2.172680      2.467612
  H     -11.389601     -4.037156      4.073600
  H      -9.418383     -3.942279      5.593274
  H      -7.862330     -2.027440      5.504885
  N      -5.068051      3.222012      3.708936
87
Coordinates from ORCA-job orca E -6085.285875092411
  N      -2.688461      1.758126      4.385022
  Mo     -4.223733      2.827632      5.071487
  N      -5.558724      1.756560      6.082895
  C      -5.292464      1.296090      7.441413
  C      -3.799864      1.062768      7.672910
  N      -3.009335      2.177058      7.139364
  C      -1.683037      1.798865      6.641112
  C      -1.796129      1.064206      5.308515
  C      -3.025510      3.395020      7.956511
  C      -2.888179      4.632914      7.070578
  N      -3.815353      4.579057      5.941916
  H      -0.784200      0.996167      4.866167
  H      -2.125683      0.017448      5.473722
  H      -1.118033      2.728026      6.477578
  H      -1.121805      1.188386      7.376383
  H      -3.099991      5.524784      7.688459
  H      -1.838411      4.741067      6.729463
  H      -3.998537      3.438142      8.466567
  H      -2.235297      3.381165      8.733278
  H      -5.820413      0.344932      7.636943
  H      -5.686084      2.022174      8.181757
  H      -3.499399      0.158344      7.124520
  H      -3.595622      0.888039      8.747858
  C      -2.474820      1.374638      2.993535
  C      -3.126091      0.024215      2.606406
  C      -4.278787      0.147474      1.635442
  N      -4.303441      1.209541      0.845232
  C      -5.343814      1.337147     -0.018853
  N      -6.362453      0.515502     -0.175898
  C      -6.353137     -0.602425      0.611134
  C      -7.420763     -1.528172      0.500675
  C      -7.435188     -2.666175      1.278966
  C      -6.384706     -2.927214      2.189468
  C      -5.337437     -2.038291      2.323107
  C      -5.300307     -0.852432      1.547199
  C      -4.232538      5.887116      5.456776
  C      -3.205923      6.600104      4.541741
  C      -3.178717      5.994079      3.166446
  N      -4.245149      6.240707      2.413728
  C      -4.288631      5.677448      1.181168
  N      -3.357321      4.950227      0.593459
  C      -2.239612      4.701625      1.336959
  C      -1.190811      3.937604      0.766108
  C      -0.064339      3.646453      1.505074
  C       0.056624      4.096544      2.841596
  C      -0.944475      4.849869      3.418685
  C      -2.108295      5.183737      2.679943
  C      -6.890927      1.439943      5.571939
  C      -6.817161      0.313175      4.521237
  C      -8.101655      0.119263      3.773105
  N      -8.403392      1.076081      2.900761
  C      -9.534163      0.928614      2.167980
  N     -10.389597     -0.076709      2.199140
  C     -10.110204     -1.067421      3.097964
  C     -10.978225     -2.184829      3.179876
  C     -10.719216     -3.200117      4.076639
  C      -9.590812     -3.138422      4.928706
  C      -8.726513     -2.064676      4.865694
  C      -8.959544     -1.009878      3.947806
  H      -2.890100      2.150016      2.341741
  H      -1.389203      1.329740      2.799719
  H      -3.464540     -0.491040      3.516872
  H      -2.380554     -0.645855      2.143344
  H      -5.323955      2.235610     -0.643660
  H      -8.222393     -1.303093     -0.203799
  H      -8.267752     -3.367940      1.203776
  H      -6.413540     -3.832756      2.797511
  H      -4.536017     -2.248668      3.032165
  H      -5.166921      5.779583      4.891256
  H      -4.433375      6.546940      6.321604
  H      -3.532436      7.645445      4.431847
  H      -2.215307      6.608115      5.014095
  H      -5.206297      5.858513      0.612094
  H      -1.317481      3.583370     -0.257623
  H       0.739385      3.054856      1.062738
  H       0.949406      3.844431      3.416550
  H      -0.840352      5.189883      4.449325
  H      -7.558552      1.144131      6.400186
  H      -7.327762      2.323315      5.085981
  H      -6.067212      0.637435      3.787304
  H      -6.461417     -0.615245      4.986746
  H      -9.740391      1.737904      1.459910
  H     -11.844284     -2.209689      2.516859
  H     -11.388489     -4.060387      4.133478
  H      -9.404871     -3.948447      5.635873
  H      -7.855338     -2.029395      5.520349
  N      -5.083455      3.239119      3.698447
87
Coordinates from ORCA-job orca E -6085.286064939834
  N      -2.704212      1.772821      4.357938
  Mo     -4.236651      2.837975      5.055580
  N      -5.567196      1.760743      6.066426
  C      -5.292820      1.285258      7.418225
  C      -3.798480      1.055454      7.641055
  N      -3.014419      2.177654      7.114824
  C      -1.688030      1.809860      6.609466
  C      -1.802334      1.081084      5.273592
  C      -3.035958      3.389235      7.941073
  C      -2.903132      4.634803      7.065544
  N      -3.825542      4.585446      5.932874
  H      -0.792029      1.022656      4.826070
  H      -2.123239      0.030976      5.434550
  H      -1.129104      2.743088      6.447788
  H      -1.120010      1.199228      7.339384
  H      -3.122292      5.520412      7.690006
  H      -1.852626      4.752181      6.729880
  H      -4.009607      3.424088      8.450558
  H      -2.246490      3.372947      8.718575
  H      -5.815718      0.329486      7.604770
  H      -5.686919      2.000767      8.168534
  H      -3.496997      0.157387      7.082851
  H      -3.589042      0.870962      8.713416
  C      -2.498445      1.393464      2.964040
  C      -3.142561      0.038365      2.580768
  C      -4.299963      0.152830      1.614401
  N      -4.331383      1.211346      0.819454
  C      -5.375161      1.330975     -0.041452
  N      -6.391757      0.505305     -0.190726
  C      -6.375816     -0.608595      0.601761
  C      -7.440927     -1.538260      0.499798
  C      -7.448474     -2.672768      1.283173
  C      -6.393486     -2.926259      2.190704
  C      -5.348613     -2.033375      2.316176
  C      -5.318402     -0.850841      1.534772
  C      -4.234548      5.896430      5.448984
  C      -3.194800      6.612183      4.550913
  C      -3.144604      6.009736      3.174896
  N      -4.194313      6.264802      2.401671
  C      -4.214900      5.707545      1.165742
  N      -3.275403      4.978237      0.593878
  C      -2.175162      4.719315      1.359483
  C      -1.118860      3.952275      0.806830
  C      -0.010030      3.650807      1.568042
  C       0.085034      4.093322      2.909241
  C      -0.923598      4.849902      3.468687
  C      -2.069350      5.194415      2.707197
  C      -6.899957      1.441662      5.559302
  C      -6.827777      0.305823      4.517871
  C      -8.115878      0.101535      3.778847
  N      -8.427240      1.051448      2.902232
  C      -9.563190      0.895368      2.179289
  N     -10.415420     -0.112150      2.223789
  C     -10.125760     -1.096163      3.126753
  C     -10.990155     -2.215210      3.222988
  C     -10.721494     -3.223851      4.124416
  C      -9.586111     -3.153743      4.966459
  C      -8.725192     -2.078213      4.889436
  C      -8.968522     -1.029501      3.967038
  H      -2.924812      2.166973      2.316919
  H      -1.414232      1.357838      2.761256
  H      -3.473312     -0.477867      3.493471
  H      -2.394530     -0.627183      2.115246
  H      -5.360541      2.225917     -0.671455
  H      -8.245973     -1.319103     -0.202664
  H      -8.278518     -3.378113      1.214021
  H      -6.416880     -3.829193      2.802872
  H      -4.543699     -2.237975      3.022980
  H      -5.161796      5.792255      4.871265
  H      -4.445206      6.552997      6.314074
  H      -3.520636      7.657356      4.438153
  H      -2.211413      6.619794      5.038203
  H      -5.119104      5.897281      0.578303
  H      -1.225510      3.604553     -0.221446
  H       0.799784      3.057173      1.139719
  H       0.963979      3.833150      3.501715
  H      -0.840120      5.183656      4.503193
  H      -7.567756      1.154283      6.390444
  H      -7.335026      2.321581      5.065872
  H      -6.082730      0.626629      3.777442
  H      -6.466561     -0.617312      4.989653
  H      -9.778011      1.698968      1.467350
  H     -11.861536     -2.246779      2.567267
  H     -11.388368     -4.085150      4.193099
  H      -9.391742     -3.958524      5.677367
  H      -7.848353     -2.036107      5.536059
  N      -5.101342      3.257437      3.687838
87
Coordinates from ORCA-job orca E -6085.286242860541
  N      -2.719285      1.784468      4.330747
  Mo     -4.247737      2.847371      5.038215
  N      -5.575551      1.766384      6.048549
  C      -5.294366      1.276000      7.393751
  C      -3.798746      1.048459      7.609243
  N      -3.019529      2.177115      7.089912
  C      -1.693482      1.817473      6.578294
  C      -1.809411      1.094136      5.239337
  C      -3.045307      3.382692      7.924535
  C      -2.915420      4.635459      7.058961
  N      -3.831944      4.590801      5.921519
  H      -0.800687      1.043516      4.787269
  H      -2.123465      0.041362      5.396362
  H      -1.138969      2.753691      6.418757
  H      -1.120111      1.206026      7.303338
  H      -3.141957      5.515021      7.689462
  H      -1.863833      4.761137      6.729796
  H      -4.019739      3.410492      8.432951
  H      -2.256969      3.363478      8.703130
  H      -5.813262      0.316254      7.570971
  H      -5.688898      1.981351      8.153374
  H      -3.496777      0.155925      7.042478
  H      -3.584990      0.855025      8.679212
  C      -2.521288      1.409160      2.934608
  C      -3.159665      0.050198      2.554980
  C      -4.322401      0.156530      1.594273
  N      -4.362435      1.212629      0.796253
  C      -5.410974      1.324622     -0.059713
  N      -6.425195      0.494657     -0.200754
  C      -6.400699     -0.616291      0.595411
  C      -7.462671     -1.550450      0.502059
  C      -7.461137     -2.682852      1.288375
  C      -6.400048     -2.929522      2.190749
  C      -5.358272     -2.032002      2.308100
  C      -5.337140     -0.851459      1.523249
  C      -4.235313      5.904299      5.439912
  C      -3.185019      6.625765      4.558846
  C      -3.110708      6.026882      3.182573
  N      -4.143551      6.288418      2.388906
  C      -4.139581      5.737161      1.150112
  N      -3.190769      5.007228      0.594706
  C      -2.108089      4.740326      1.382212
  C      -1.042861      3.972509      0.848229
  C       0.048659      3.663781      1.631348
  C       0.116549      4.099260      2.976551
  C      -0.901185      4.856774      3.517898
  C      -2.029159      5.208941      2.733929
  C      -6.908905      1.445619      5.544991
  C      -6.839925      0.297592      4.516349
  C      -8.131441      0.083980      3.785951
  N      -8.452175      1.027630      2.905875
  C      -9.592786      0.863306      2.192156
  N     -10.441943     -0.146107      2.249407
  C     -10.142457     -1.123970      3.155808
  C     -11.003452     -2.244381      3.265571
  C     -10.725344     -3.247136      4.170649
  C      -9.582966     -3.169641      5.002512
  C      -8.725300     -2.092581      4.912310
  C      -8.978729     -1.049122      3.986447
  H      -2.957242      2.181469      2.292258
  H      -1.438529      1.380898      2.723262
  H      -3.482644     -0.466891      3.469931
  H      -2.409885     -0.611238      2.086463
  H      -5.403461      2.217045     -0.693362
  H      -8.272362     -1.336669     -0.196715
  H      -8.288155     -3.392246      1.225326
  H      -6.416252     -3.830933      2.805385
  H      -4.548638     -2.231278      3.011010
  H      -5.155218      5.802081      4.850252
  H      -4.457023      6.556596      6.305576
  H      -3.513752      7.669669      4.443336
  H      -2.208816      6.636414      5.060309
  H      -5.029874      5.934098      0.544179
  H      -1.128546      3.630442     -0.183928
  H       0.865671      3.069819      1.217387
  H       0.982081      3.833730      3.586160
  H      -0.839686      5.185164      4.555572
  H      -7.577725      1.170128      6.379425
  H      -7.340595      2.321247      5.041405
  H      -6.097909      0.610583      3.769519
  H      -6.476142     -0.619780      4.997225
  H      -9.815819      1.661504      1.476745
  H     -11.880042     -2.281587      2.617137
  H     -11.390000     -4.109216      4.250448
  H      -9.380360     -3.969775      5.716364
  H      -7.843050     -2.044636      5.551069
  N      -5.116221      3.275180      3.675309
87
Coordinates from ORCA-job orca E -6085.286421788351
  N      -2.734723      1.797880      4.295568
  Mo     -4.259158      2.856556      5.015692
  N      -5.580685      1.769696      6.027665
  C      -5.289086      1.263276      7.364889
  C      -3.791395      1.040814      7.570237
  N      -3.020214      2.177804      7.057316
  C      -1.694846      1.829603      6.536696
  C      -1.813445      1.111355      5.195129
  C      -3.051218      3.376456      7.901342
  C      -2.928570      4.637449      7.046848
  N      -3.840307      4.596024      5.905841
  H      -0.807229      1.070902      4.736463
  H      -2.117909      0.055322      5.349093
  H      -1.147425      2.770170      6.378286
  H      -1.113129      1.218661      7.255512
  H      -3.163983      5.509647      7.684442
  H      -1.876711      4.774397      6.722996
  H      -4.025528      3.394583      8.410430
  H      -2.262554      3.355199      8.679546
  H      -5.801793      0.298411      7.532291
  H      -5.684069      1.956542      8.135290
  H      -3.488075      0.154786      6.994046
  H      -3.571114      0.838311      8.637234
  C      -2.547032      1.425862      2.897033
  C      -3.179423      0.062301      2.523335
  C      -4.349127      0.159272      1.570389
  N      -4.398640      1.211615      0.767754
  C      -5.452960      1.314724     -0.082074
  N      -6.464960      0.480411     -0.212372
  C      -6.431103     -0.626284      0.589154
  C      -7.490284     -1.564663      0.507305
  C      -7.479312     -2.693363      1.298714
  C      -6.411204     -2.931944      2.195058
  C      -5.371920     -2.030177      2.301209
  C      -5.360382     -0.853032      1.510892
  C      -4.242299      5.911155      5.427877
  C      -3.183201      6.642398      4.566035
  C      -3.077849      6.044494      3.191644
  N      -4.090846      6.307432      2.373102
  C      -4.055451      5.758972      1.133505
  N      -3.093159      5.029847      0.600681
  C      -2.031203      4.759902      1.414992
  C      -0.953227      3.992352      0.906914
  C       0.117057      3.680015      1.717635
  C       0.150080      4.111290      3.065554
  C      -0.880327      4.869133      3.581727
  C      -1.986672      5.225259      2.769231
  C      -6.915645      1.446891      5.531044
  C      -6.852110      0.285776      4.516672
  C      -8.147531      0.064844      3.795592
  N      -8.476771      1.003431      2.913271
  C      -9.622145      0.832945      2.208779
  N     -10.469270     -0.177390      2.278060
  C     -10.161075     -1.150161      3.187043
  C     -11.019993     -2.270848      3.309684
  C     -10.733392     -3.268817      4.217339
  C      -9.583818     -3.186114      5.038743
  C      -8.728170     -2.108631      4.936041
  C      -8.990588     -1.069444      4.007664
  H      -2.994318      2.195983      2.259865
  H      -1.466191      1.405187      2.675090
  H      -3.492642     -0.454906      3.441568
  H      -2.428487     -0.595077      2.050988
  H      -5.452921      2.203235     -0.721174
  H      -8.305375     -1.357145     -0.187053
  H      -8.303863     -3.406309      1.244302
  H      -6.419836     -3.830645      2.813795
  H      -4.556776     -2.223188      2.999460
  H      -5.153547      5.808361      4.825073
  H      -4.478421      6.557457      6.294351
  H      -3.519724      7.683139      4.444991
  H      -2.215849      6.662009      5.084093
  H      -4.929717      5.958273      0.505382
  H      -1.012231      3.652985     -0.128019
  H       0.943948      3.086146      1.323646
  H       0.999098      3.843152      3.696839
  H      -0.847202      5.194421      4.621611
  H      -7.583913      1.184659      6.370321
  H      -7.344639      2.317587      5.017112
  H      -6.112719      0.588775      3.763111
  H      -6.487041     -0.625965      5.007087
  H      -9.852101      1.626521      1.490399
  H     -11.901888     -2.311834      2.668728
  H     -11.396696     -4.130917      4.307502
  H      -9.373851     -3.982483      5.754658
  H      -7.840542     -2.056756      5.566915
  N      -5.134436      3.291246      3.659328
87
Coordinates from ORCA-job orca E -6085.286588898454
  N      -2.749996      1.810077      4.253365
  Mo     -4.269726      2.864413      4.987955
  N      -5.584288      1.771705      6.002417
  C      -5.281447      1.248260      7.330737
  C      -3.781564      1.031421      7.525179
  N      -3.019091      2.176892      7.018304
  C      -1.694794      1.840876      6.487498
  C      -1.816402      1.127922      5.143204
  C      -3.054732      3.368032      7.872395
  C      -2.940154      4.637711      7.029667
  N      -3.847040      4.599658      5.885172
  H      -0.812985      1.098458      4.677608
  H      -2.110447      0.068489      5.294120
  H      -1.155251      2.786107      6.330211
  H      -1.103844      1.230628      7.199408
  H      -3.184831      5.501889      7.674779
  H      -1.888313      4.786455      6.711129
  H      -4.028431      3.376003      8.382884
  H      -2.265079      3.344311      8.649536
  H      -5.787541      0.278048      7.487342
  H      -5.676853      1.928340      8.112565
  H      -3.476810      0.152010      6.939715
  H      -3.554115      0.820225      8.589000
  C      -2.574199      1.441203      2.852349
  C      -3.201198      0.072939      2.485588
  C      -4.380316      0.160042      1.543561
  N      -4.442594      1.208830      0.737020
  C      -5.505032      1.302252     -0.103735
  N      -6.514285      0.462893     -0.220745
  C      -6.467812     -0.639792      0.585529
  C      -7.523408     -1.583241      0.517661
  C      -7.499667     -2.708638      1.313384
  C      -6.421805     -2.938621      2.200292
  C      -5.385695     -2.031736      2.292811
  C      -5.387115     -0.857583      1.497811
  C      -4.251712      5.916149      5.413289
  C      -3.186608      6.662866      4.572740
  C      -3.043363      6.064930      3.202109
  N      -4.035364      6.321686      2.356302
  C      -3.963417      5.771897      1.118807
  N      -2.983574      5.046597      0.613479
  C      -1.943129      4.782041      1.456956
  C      -0.848255      4.018344      0.980138
  C       0.199735      3.710079      1.821136
  C       0.193550      4.142792      3.168950
  C      -0.853300      4.897971      3.654715
  C      -1.938096      5.248871      2.811183
  C      -6.921722      1.447994      5.514594
  C      -6.867005      0.270674      4.518535
  C      -8.166756      0.043954      3.807246
  N      -8.502915      0.977239      2.921969
  C      -9.652619      0.801417      2.225979
  N     -10.498784     -0.208731      2.307596
  C     -10.183798     -1.175845      3.220245
  C     -11.042045     -2.295542      3.356271
  C     -10.748674     -3.288241      4.267436
  C      -9.592397     -3.201124      5.078959
  C      -8.737436     -2.124441      4.963335
  C      -9.007071     -1.090150      4.031459
  H      -3.033310      2.209025      2.220880
  H      -1.495665      1.427409      2.618640
  H      -3.502195     -0.444671      3.407683
  H      -2.450131     -0.580034      2.007413
  H      -5.515106      2.187011     -0.747928
  H      -8.345966     -1.382387     -0.169804
  H      -8.321265     -3.425687      1.269618
  H      -6.420105     -3.834975      2.822463
  H      -4.562807     -2.218122      2.983709
  H      -5.153280      5.810877      4.796622
  H      -4.505466      6.553666      6.281480
  H      -3.537237      7.697967      4.444001
  H      -2.229842      6.698536      5.109321
  H      -4.821113      5.966231      0.466752
  H      -0.876806      3.677528     -0.055634
  H       1.039428      3.118743      1.451175
  H       1.025689      3.878729      3.823934
  H      -0.851566      5.225336      4.694412
  H      -7.589342      1.203235      6.359851
  H      -7.346665      2.312843      4.988008
  H      -6.129289      0.558874      3.757509
  H      -6.502940     -0.634837      5.021012
  H      -9.887754      1.590068      1.503881
  H     -11.928836     -2.339512      2.722318
  H     -11.411666     -4.149409      4.368160
  H      -9.376746     -3.993405      5.797687
  H      -7.845075     -2.069554      5.587172
  N      -5.152337      3.305815      3.638566
87
Coordinates from ORCA-job orca E -6085.286745067195
  N      -2.768373      1.825103      4.213650
  Mo     -4.282023      2.877521      4.963250
  N      -5.593046      1.780231      5.977560
  C      -5.282118      1.237137      7.296168
  C      -3.780845      1.022566      7.481443
  N      -3.024192      2.175294      6.982670
  C      -1.700947      1.849377      6.443077
  C      -1.824798      1.144761      5.094312
  C      -3.062406      3.357823      7.848266
  C      -2.949701      4.636355      7.018584
  N      -3.849938      4.606588      5.868697
  H      -0.823602      1.126074      4.623383
  H      -2.109920      0.082082      5.239697
  H      -1.166797      2.798247      6.289857
  H      -1.103320      1.237159      7.147766
  H      -3.201535      5.492827      7.671284
  H      -1.896838      4.792850      6.707813
  H      -4.036408      3.358380      8.358222
  H      -2.273255      3.328088      8.625771
  H      -5.783856      0.262571      7.439534
  H      -5.677593      1.903313      8.089818
  H      -3.475745      0.149796      6.886334
  H      -3.547990      0.801507      8.542091
  C      -2.603710      1.458654      2.810465
  C      -3.225225      0.085629      2.450422
  C      -4.413596      0.162542      1.519264
  N      -4.489095      1.207596      0.708941
  C      -5.558815      1.290136     -0.123801
  N      -6.563817      0.444341     -0.228991
  C      -6.504278     -0.654269      0.582013
  C      -7.555025     -1.603899      0.527049
  C      -7.518756     -2.725220      1.328036
  C      -6.432147     -2.945069      2.206837
  C      -5.400085     -2.032306      2.286215
  C      -5.414666     -0.861518      1.486221
  C      -4.250499      5.926562      5.402751
  C      -3.176717      6.683686      4.582349
  C      -3.001360      6.086134      3.215341
  N      -3.975339      6.338415      2.347569
  C      -3.875817      5.784817      1.113542
  N      -2.884667      5.058589      0.632252
  C      -1.862049      4.798753      1.498662
  C      -0.756530      4.034236      1.048292
  C       0.273991      3.730542      1.912171
  C       0.240869      4.171876      3.256687
  C      -0.816210      4.928843      3.716676
  C      -1.885877      5.271577      2.850507
  C      -6.932124      1.456868      5.495373
  C      -6.883960      0.263383      4.518498
  C      -8.187213      0.026733      3.817142
  N      -8.533151      0.952880      2.928189
  C      -9.686326      0.767228      2.240344
  N     -10.527087     -0.246321      2.333603
  C     -10.201932     -1.206206      3.250227
  C     -11.053742     -2.329349      3.398025
  C     -10.749470     -3.315540      4.312610
  C      -9.588500     -3.218112      5.116223
  C      -8.739749     -2.137798      4.989251
  C      -9.020544     -1.110076      4.053476
  H      -3.073639      2.223881      2.183784
  H      -1.527324      1.451165      2.566363
  H      -3.513715     -0.432798      3.376093
  H      -2.474104     -0.562704      1.966080
  H      -5.579374      2.171081     -0.772978
  H      -8.384253     -1.410870     -0.154605
  H      -8.336986     -3.446755      1.294629
  H      -6.420113     -3.838538      2.833042
  H      -4.570141     -2.211051      2.970647
  H      -5.143093      5.823784      4.772879
  H      -4.518358      6.556183      6.272654
  H      -3.536690      7.714626      4.446507
  H      -2.230312      6.731039      5.136302
  H      -4.719276      5.975925      0.442308
  H      -0.762949      3.688783      0.013651
  H       1.121660      3.138330      1.562352
  H       1.060744      3.913907      3.929333
  H      -0.834182      5.265249      4.753157
  H      -7.601266      1.230335      6.344732
  H      -7.351265      2.315589      4.954715
  H      -6.149014      0.538117      3.749811
  H      -6.518089     -0.634639      5.032966
  H      -9.929391      1.549974      1.514499
  H     -11.944127     -2.380982      2.769703
  H     -11.407218     -4.179608      4.422037
  H      -9.364273     -4.005536      5.837646
  H      -7.843875     -2.075717      5.607326
  N      -5.169919      3.328450      3.620733
87
Coordinates from ORCA-job orca E -6085.286903693409
  N      -2.788752      1.844741      4.170466
  Mo     -4.295870      2.894527      4.937226
  N      -5.602439      1.790646      5.950382
  C      -5.283222      1.226571      7.258278
  C      -3.780341      1.014562      7.433616
  N      -3.030232      2.175263      6.943859
  C      -1.708059      1.860732      6.394666
  C      -1.834282      1.166253      5.040758
  C      -3.070386      3.348001      7.822391
  C      -2.959034      4.636043      7.007282
  N      -3.852732      4.616045      5.852246
  H      -0.835609      1.160209      4.564157
  H      -2.109373      0.099994      5.179372
  H      -1.179467      2.813497      6.246735
  H      -1.103448      1.245799      7.091000
  H      -3.217475      5.484322      7.668150
  H      -1.905263      4.799648      6.704122
  H      -4.044504      3.341011      8.332042
  H      -2.281436      3.310972      8.599834
  H      -5.780506      0.247730      7.387503
  H      -5.678463      1.877737      8.064356
  H      -3.474940      0.149295      6.827800
  H      -3.541480      0.782787      8.490645
  C      -2.637175      1.479544      2.765333
  C      -3.251526      0.100942      2.413366
  C      -4.450279      0.166547      1.494904
  N      -4.542332      1.208877      0.682840
  C      -5.620597      1.279926     -0.139996
  N      -6.619601      0.425880     -0.233366
  C      -6.543748     -0.669624      0.580627
  C      -7.587378     -1.627573      0.538226
  C      -7.534919     -2.746124      1.342202
  C      -6.438590     -2.954471      2.211635
  C      -5.412864     -2.033589      2.278423
  C      -5.443771     -0.865438      1.474898
  C      -4.247277      5.940134      5.392862
  C      -3.163480      6.706001      4.593287
  C      -2.954795      6.106507      3.231833
  N      -3.911257      6.350921      2.342669
  C      -3.786018      5.789030      1.114569
  N      -2.785587      5.058594      0.659644
  C      -1.779773      4.807775      1.547996
  C      -0.666194      4.038637      1.126044
  C       0.348991      3.744636      2.010982
  C       0.293543      4.203840      3.348638
  C      -0.772034      4.965075      3.781263
  C      -1.829063      5.293927      2.894348
  C      -6.942948      1.467208      5.473234
  C      -6.901940      0.256985      4.516690
  C      -8.208973      0.009646      3.826319
  N      -8.565922      0.928550      2.934246
  C      -9.722626      0.732445      2.255103
  N     -10.557023     -0.285114      2.359919
  C     -10.220496     -1.237838      3.279818
  C     -11.065080     -2.364854      3.439620
  C     -10.748988     -3.344334      4.357373
  C      -9.583042     -3.236103      5.152313
  C      -8.741314     -2.151652      5.013880
  C      -9.034298     -1.130572      4.074644
  H      -3.120199      2.240709      2.143559
  H      -1.563456      1.479792      2.509497
  H      -3.525268     -0.418977      3.342693
  H      -2.500373     -0.541432      1.921242
  H      -5.654815      2.158619     -0.791673
  H      -8.424157     -1.443370     -0.136602
  H      -8.347612     -3.474211      1.318199
  H      -6.413437     -3.845926      2.840320
  H      -4.574867     -2.203869      2.955120
  H      -5.130747      5.841859      4.749658
  H      -4.528178      6.561899      6.264433
  H      -3.532047      7.732592      4.448097
  H      -2.229197      6.765508      5.166503
  H      -4.615562      5.974636      0.424768
  H      -0.653573      3.682715      0.095005
  H       1.202710      3.148874      1.682602
  H       1.103204      3.956946      4.037618
  H      -0.804143      5.318011      4.811762
  H      -7.613885      1.259554      6.326243
  H      -7.356041      2.319277      4.917968
  H      -6.170604      0.517034      3.739355
  H      -6.533648     -0.632946      5.043263
  H      -9.974774      1.509731      1.526525
  H     -11.959372     -2.424530      2.817603
  H     -11.401229     -4.211396      4.476053
  H      -9.349765     -4.018470      5.876349
  H      -7.842101     -2.081883      5.626177
  N      -5.190184      3.355737      3.602438
87
Coordinates from ORCA-job orca E -6085.287090547427
  N      -2.813773      1.870746      4.123029
  Mo     -4.313240      2.917312      4.910291
  N      -5.613777      1.804545      5.921831
  C      -5.285473      1.219283      7.218317
  C      -3.780823      1.009921      7.382225
  N      -3.037936      2.178783      6.901391
  C      -1.717580      1.875947      6.341009
  C      -1.847766      1.193329      4.981477
  C      -3.077927      3.340916      7.793821
  C      -2.967079      4.638590      6.994038
  N      -3.855420      4.630074      5.834914
  H      -0.852115      1.200822      4.498630
  H      -2.112617      0.123440      5.112172
  H      -1.194210      2.832472      6.199121
  H      -1.105667      1.257283      7.027574
  H      -3.230158      5.478848      7.663370
  H      -1.912684      4.807452      6.696867
  H      -4.051598      3.327091      8.304157
  H      -2.288268      3.295105      8.570144
  H      -5.778355      0.236532      7.333687
  H      -5.679418      1.855232      8.037016
  H      -3.475923      0.152737      6.764769
  H      -3.534756      0.766939      8.435100
  C      -2.677120      1.506036      2.716098
  C      -3.284600      0.122044      2.372788
  C      -4.494994      0.176300      1.468954
  N      -4.606592      1.216868      0.657247
  C      -5.694851      1.276557     -0.153341
  N      -6.686153      0.412529     -0.235339
  C      -6.590749     -0.681188      0.579286
  C      -7.625289     -1.649266      0.549255
  C      -7.553603     -2.765945      1.354442
  C      -6.446541     -2.961780      2.213005
  C      -5.428938     -2.031128      2.267231
  C      -5.479146     -0.864877      1.461810
  C      -4.240630      5.959171      5.382015
  C      -3.144636      6.730176      4.603170
  C      -2.900935      6.123229      3.250929
  N      -3.840815      6.352616      2.340425
  C      -3.691669      5.774003      1.122587
  N      -2.683861      5.034979      0.698766
  C      -1.693390      4.801374      1.608608
  C      -0.573882      4.023406      1.219509
  C       0.428994      3.748907      2.124261
  C       0.356142      4.240521      3.449409
  C      -0.716435      5.009348      3.850589
  C      -1.764215      5.313579      2.944304
  C      -6.955252      1.479160      5.449312
  C      -6.921044      0.250783      4.515556
  C      -8.231634     -0.009229      3.836688
  N      -8.602291      0.902418      2.942773
  C      -9.762427      0.694084      2.272959
  N     -10.587739     -0.329623      2.388217
  C     -10.236949     -1.275590      3.309672
  C     -11.071106     -2.408881      3.480000
  C     -10.740181     -3.382193      4.399087
  C      -9.569279     -3.261346      5.184796
  C      -8.737731     -2.170287      5.036438
  C      -9.045999     -1.155168      4.095685
  H      -3.174066      2.262744      2.099571
  H      -1.606522      1.514114      2.447634
  H      -3.542091     -0.400134      3.305480
  H      -2.534311     -0.513883      1.871081
  H      -5.745419      2.154609     -0.804887
  H      -8.470602     -1.474521     -0.117428
  H      -8.359105     -3.502177      1.339350
  H      -6.405900     -3.851792      2.842952
  H      -4.582069     -2.192146      2.935073
  H      -5.115083      5.868043      4.725661
  H      -4.532310      6.574354      6.254826
  H      -3.520156      7.752171      4.444094
  H      -2.224860      6.802713      5.198136
  H      -4.507323      5.950018      0.414052
  H      -0.545879      3.646925      0.196075
  H       1.287127      3.146382      1.820683
  H       1.158217      4.013236      4.153863
  H      -0.756534      5.389919      4.870981
  H      -7.628128      1.291135      6.305626
  H      -7.362650      2.323112      4.878042
  H      -6.193948      0.494174      3.728720
  H      -6.549874     -0.630042      5.055161
  H     -10.025805      1.466244      1.542936
  H     -11.969360     -2.478071      2.864717
  H     -11.384638     -4.253969      4.526009
  H      -9.324604     -4.039188      5.909963
  H      -7.835247     -2.091495      5.642735
  N      -5.215766      3.389749      3.584802
87
Coordinates from ORCA-job orca E -6085.286733882179
  N      -2.842543      1.885758      3.988322
  Mo     -4.329077      2.905769      4.828524
  N      -5.583261      1.766017      5.865768
  C      -5.203877      1.170687      7.144234
  C      -3.691802      0.985898      7.259753
  N      -2.985399      2.175757      6.773908
  C      -1.676558      1.908346      6.171588
  C      -1.831495      1.230905      4.810524
  C      -3.032232      3.323533      7.684817
  C      -2.979257      4.637723      6.906681
  N      -3.885723      4.617472      5.763230
  H      -0.852677      1.268514      4.295403
  H      -2.063772      0.153535      4.941359
  H      -1.180694      2.877927      6.022704
  H      -1.029501      1.299424      6.834499
  H      -3.256837      5.457555      7.595414
  H      -1.936626      4.845809      6.592649
  H      -3.992258      3.273141      8.218240
  H      -2.223430      3.287329      8.441515
  H      -5.676446      0.178251      7.261129
  H      -5.583414      1.790042      7.982300
  H      -3.389999      0.142470      6.622356
  H      -3.410022      0.733201      8.301303
  C      -2.752425      1.523331      2.575396
  C      -3.358031      0.132470      2.256648
  C      -4.596808      0.159457      1.391127
  N      -4.747262      1.185078      0.565949
  C      -5.858948      1.214156     -0.213699
  N      -6.839425      0.335146     -0.252407
  C      -6.703737     -0.743447      0.575350
  C      -7.724260     -1.726738      0.591166
  C      -7.613138     -2.828544      1.411774
  C      -6.476929     -2.996318      2.237880
  C      -5.471555     -2.050932      2.246517
  C      -5.564043     -0.897024      1.426984
  C      -4.309334      5.939124      5.322962
  C      -3.225132      6.761556      4.589135
  C      -2.866251      6.125456      3.279632
  N      -3.761024      6.245477      2.304704
  C      -3.493362      5.622083      1.130456
  N      -2.412210      4.935794      0.809153
  C      -1.468032      4.815840      1.788417
  C      -0.273005      4.104741      1.513580
  C       0.682199      3.945713      2.496811
  C       0.484471      4.488732      3.789475
  C      -0.662649      5.197238      4.078080
  C      -1.662210      5.382568      3.087936
  C      -6.937506      1.439266      5.439627
  C      -6.943055      0.192783      4.532954
  C      -8.270318     -0.041962      3.878482
  N      -8.632906      0.877789      2.990575
  C      -9.802281      0.693989      2.332579
  N     -10.648693     -0.311513      2.458936
  C     -10.307640     -1.264871      3.377317
  C     -11.163265     -2.380594      3.556809
  C     -10.841809     -3.362623      4.469812
  C      -9.659790     -3.266707      5.242614
  C      -8.807351     -2.193817      5.084762
  C      -9.104388     -1.170930      4.148219
  H      -3.274428      2.278203      1.977211
  H      -1.692669      1.534289      2.267049
  H      -3.580980     -0.385327      3.200455
  H      -2.615816     -0.499153      1.737580
  H      -5.939228      2.076773     -0.882023
  H      -8.592423     -1.573188     -0.050743
  H      -8.410338     -3.573665      1.435914
  H      -6.404370     -3.875536      2.879946
  H      -4.602785     -2.188827      2.890936
  H      -5.158989      5.819457      4.639430
  H      -4.649947      6.533036      6.193316
  H      -3.653233      7.753908      4.381844
  H      -2.343339      6.905335      5.225851
  H      -4.274947      5.700485      0.367343
  H      -0.149492      3.682046      0.515287
  H       1.599350      3.394473      2.281102
  H       1.249482      4.352575      4.555738
  H      -0.806566      5.618772      5.073031
  H      -7.587735      1.274229      6.318265
  H      -7.352341      2.276190      4.864024
  H      -6.221431      0.401187      3.731265
  H      -6.586552     -0.686794      5.083970
  H     -10.053871      1.470777      1.602808
  H     -12.069338     -2.429434      2.951132
  H     -11.501347     -4.221972      4.601441
  H      -9.421128     -4.050544      5.963185
  H      -7.895676     -2.135274      5.679268
  N      -5.269866      3.378357      3.531490
87
Coordinates from ORCA-job orca E -6085.287158334806
  N      -2.877106      1.922778      3.957793
  Mo     -4.352890      2.946509      4.816576
  N      -5.608912      1.801319      5.847004
  C      -5.229474      1.185207      7.115612
  C      -3.717456      0.994829      7.224946
  N      -3.010354      2.187744      6.748788
  C      -1.703632      1.923846      6.139436
  C      -1.862816      1.261519      4.771666
  C      -3.049522      3.325555      7.672608
  C      -2.980751      4.646654      6.907640
  N      -3.881007      4.646501      5.758780
  H      -0.885185      1.307427      4.254987
  H      -2.092499      0.182267      4.891770
  H      -1.205276      2.893587      5.999758
  H      -1.056194      1.305925      6.793476
  H      -3.253809      5.463332      7.601956
  H      -1.935046      4.846002      6.599873
  H      -4.011143      3.278218      8.203385
  H      -2.242470      3.273833      8.430402
  H      -5.704254      0.192434      7.218803
  H      -5.606077      1.792787      7.963453
  H      -3.419599      0.157404      6.577821
  H      -3.433035      0.731406      8.263137
  C      -2.797996      1.556696      2.544983
  C      -3.396814      0.161345      2.233002
  C      -4.643352      0.179976      1.378171
  N      -4.811241      1.206849      0.558368
  C      -5.929289      1.227599     -0.212721
  N      -6.899875      0.337435     -0.248884
  C      -6.747094     -0.742481      0.574956
  C      -7.757414     -1.736036      0.595618
  C      -7.630584     -2.837511      1.414714
  C      -6.488005     -2.994473      2.233898
  C      -5.491588     -2.039571      2.236731
  C      -5.600130     -0.885924      1.418761
  C      -4.276575      5.977394      5.319944
  C      -3.170383      6.783631      4.597578
  C      -2.799279      6.132380      3.298475
  N      -3.689864      6.238096      2.318252
  C      -3.427466      5.583363      1.159522
  N      -2.357376      4.869844      0.860997
  C      -1.414229      4.769398      1.842979
  C      -0.232094      4.029007      1.589754
  C       0.728172      3.895148      2.571100
  C       0.549772      4.498411      3.839449
  C      -0.587016      5.231665      4.108332
  C      -1.596071      5.383879      3.122733
  C      -6.960856      1.470905      5.415330
  C      -6.963175      0.211462      4.526172
  C      -8.291870     -0.048498      3.884098
  N      -8.681829      0.863362      2.999570
  C      -9.853051      0.654893      2.351445
  N     -10.674120     -0.370872      2.480763
  C     -10.303528     -1.318377      3.393540
  C     -11.128144     -2.457336      3.572383
  C     -10.774693     -3.435019      4.478309
  C      -9.591707     -3.311013      5.245327
  C      -8.769361     -2.214557      5.088594
  C      -9.098498     -1.196408      4.157956
  H      -3.330715      2.305682      1.948365
  H      -1.740542      1.573965      2.229348
  H      -3.606894     -0.360029      3.177773
  H      -2.655658     -0.464186      1.705116
  H      -6.024924      2.093729     -0.874647
  H      -8.630793     -1.590536     -0.041101
  H      -8.420459     -3.590376      1.442463
  H      -6.402650     -3.873167      2.875160
  H      -4.617408     -2.169677      2.875414
  H      -5.121890      5.876232      4.628154
  H      -4.613690      6.574390      6.189521
  H      -3.586662      7.778156      4.376960
  H      -2.299661      6.925018      5.250132
  H      -4.204372      5.655763      0.391296
  H      -0.120485      3.568782      0.606794
  H       1.635364      3.321928      2.371180
  H       1.321316      4.388521      4.603442
  H      -0.705129      5.703545      5.084056
  H      -7.617736      1.318649      6.291623
  H      -7.369826      2.300355      4.825134
  H      -6.250951      0.413563      3.714331
  H      -6.592628     -0.657852      5.084186
  H     -10.128454      1.428207      1.626678
  H     -12.035902     -2.528029      2.971403
  H     -11.409646     -4.312950      4.608261
  H      -9.328922     -4.092124      5.960498
  H      -7.856624     -2.135633      5.679073
  N      -5.297936      3.433535      3.527567
87
Coordinates from ORCA-job orca E -6085.287374587982
  N      -2.897351      1.947907      3.951832
  Mo     -4.366941      2.975529      4.816956
  N      -5.629786      1.833138      5.843053
  C      -5.253874      1.206761      7.107607
  C      -3.743049      1.006797      7.215269
  N      -3.029700      2.198326      6.746250
  C      -1.724227      1.931767      6.135210
  C      -1.886161      1.277861      4.763519
  C      -3.064254      3.332193      7.674866
  C      -2.979371      4.654565      6.913875
  N      -3.875186      4.669286      5.760794
  H      -0.907801      1.322547      4.248016
  H      -2.119978      0.198731      4.877071
  H      -1.220986      2.899846      6.000023
  H      -1.079332      1.307372      6.785581
  H      -3.245755      5.472590      7.609289
  H      -1.930461      4.843046      6.610942
  H      -4.028789      3.291082      8.200838
  H      -2.261136      3.270976      8.436255
  H      -5.734071      0.216028      7.204910
  H      -5.627138      1.811028      7.959208
  H      -3.450343      0.171824      6.562580
  H      -3.459984      0.735101      8.251762
  C      -2.823292      1.578889      2.539616
  C      -3.416583      0.180142      2.232392
  C      -4.665942      0.191790      1.381459
  N      -4.845051      1.220034      0.565813
  C      -5.966043      1.234315     -0.201378
  N      -6.928963      0.335681     -0.238032
  C      -6.764964     -0.745355      0.582425
  C      -7.768158     -1.746202      0.604801
  C      -7.631590     -2.847209      1.423023
  C      -6.485185     -2.997169      2.238233
  C      -5.495156     -2.035604      2.238553
  C      -5.614478     -0.881562      1.422568
  C      -4.247621      6.006971      5.322452
  C      -3.123587      6.796021      4.605709
  C      -2.758709      6.144328      3.304494
  N      -3.642201      6.275025      2.320958
  C      -3.390311      5.619524      1.160073
  N      -2.337469      4.880427      0.863129
  C      -1.401127      4.753577      1.848249
  C      -0.239052      3.981423      1.597022
  C       0.714663      3.820558      2.580208
  C       0.550100      4.428899      3.847897
  C      -0.567578      5.191904      4.115353
  C      -1.570921      5.370522      3.128727
  C      -6.979880      1.501833      5.404933
  C      -6.974967      0.239027      4.520113
  C      -8.302554     -0.040824      3.883614
  N      -8.715081      0.865867      3.003692
  C      -9.886104      0.636019      2.361489
  N     -10.683934     -0.408057      2.488520
  C     -10.288381     -1.351918      3.394313
  C     -11.083595     -2.512572      3.566035
  C     -10.702911     -3.488246      4.463123
  C      -9.522694     -3.339533      5.229718
  C      -8.728680     -2.221438      5.079840
  C      -9.084476     -1.205932      4.156233
  H      -3.362139      2.323996      1.943733
  H      -1.767067      1.601905      2.220289
  H      -3.621100     -0.341368      3.178354
  H      -2.674684     -0.443074      1.702790
  H      -6.072317      2.102868     -0.858655
  H      -8.644654     -1.605923     -0.028815
  H      -8.417030     -3.604793      1.453715
  H      -6.391988     -3.875483      2.878983
  H      -4.618256     -2.160492      2.874567
  H      -5.092719      5.922276      4.628166
  H      -4.576314      6.607990      6.192434
  H      -3.521049      7.798622      4.387280
  H      -2.253682      6.918735      5.263159
  H      -4.159745      5.717600      0.387532
  H      -0.136687      3.521121      0.613119
  H       1.606552      3.223215      2.381894
  H       1.317123      4.298530      4.613276
  H      -0.673264      5.665979      5.091283
  H      -7.641189      1.351532      6.278273
  H      -7.386022      2.328923      4.809615
  H      -6.268545      0.445206      3.704217
  H      -6.592706     -0.624359      5.079576
  H     -10.182881      1.406789      1.642662
  H     -11.990186     -2.602780      2.965879
  H     -11.313474     -4.384275      4.585704
  H      -9.238558     -4.119209      5.938333
  H      -7.816155     -2.124050      5.667938
  N      -5.312121      3.472271      3.531675
87
Coordinates from ORCA-job orca E -6085.287494684243
  N      -2.908413      1.960738      3.948795
  Mo     -4.375446      2.992283      4.814075
  N      -5.648271      1.851804      5.830729
  C      -5.279645      1.214834      7.092195
  C      -3.770235      1.006377      7.203141
  N      -3.050308      2.197632      6.744475
  C      -1.743253      1.930427      6.137091
  C      -1.901643      1.284419      4.761450
  C      -3.084776      3.326691      7.678676
  C      -2.984271      4.651452      6.924217
  N      -3.870543      4.679274      5.763620
  H      -0.921048      1.329855      4.250284
  H      -2.137937      0.205164      4.868355
  H      -1.236279      2.897536      6.008503
  H      -1.102651      1.300578      6.786384
  H      -3.249851      5.468717      7.620878
  H      -1.931613      4.832802      6.630955
  H      -4.053549      3.289560      8.197038
  H      -2.287854      3.256638      8.445851
  H      -5.765263      0.226056      7.181652
  H      -5.652503      1.815302      7.946589
  H      -3.479686      0.174659      6.545339
  H      -3.491745      0.726164      8.238662
  C      -2.833079      1.591506      2.537042
  C      -3.416749      0.188693      2.230941
  C      -4.668548      0.191032      1.383660
  N      -4.863950      1.222516      0.575988
  C      -5.988008      1.227564     -0.187041
  N      -6.938896      0.316243     -0.227167
  C      -6.758081     -0.768065      0.585603
  C      -7.747440     -1.782701      0.603939
  C      -7.593203     -2.887534      1.413906
  C      -6.442897     -3.026899      2.225416
  C      -5.466267     -2.051790      2.229666
  C      -5.603323     -0.894410      1.421285
  C      -4.224339      6.023140      5.328745
  C      -3.085369      6.803885      4.624081
  C      -2.724266      6.164618      3.315079
  N      -3.601163      6.325804      2.330237
  C      -3.355861      5.685098      1.159597
  N      -2.316758      4.929860      0.855729
  C      -1.386783      4.771204      1.842070
  C      -0.240429      3.978271      1.583309
  C       0.708366      3.786683      2.565333
  C       0.555327      4.385841      3.838644
  C      -0.547310      5.168034      4.113875
  C      -1.547491      5.375432      3.129979
  C      -6.998064      1.525934      5.386280
  C      -6.994763      0.259675      4.505793
  C      -8.325450     -0.031757      3.880482
  N      -8.756054      0.870308      3.004187
  C      -9.932129      0.628415      2.374987
  N     -10.717688     -0.423830      2.510041
  C     -10.302910     -1.363519      3.411292
  C     -11.084017     -2.532529      3.590771
  C     -10.684231     -3.503815      4.484325
  C      -9.498657     -3.342043      5.239767
  C      -8.718389     -2.215277      5.082474
  C      -9.093441     -1.204273      4.161576
  H      -3.377479      2.332625      1.941296
  H      -1.777035      1.622379      2.217651
  H      -3.614939     -0.335558      3.176761
  H      -2.671755     -0.428654      1.698813
  H      -6.108867      2.099949     -0.836786
  H      -8.627319     -1.650405     -0.026734
  H      -8.367650     -3.656433      1.440874
  H      -6.335657     -3.908256      2.859762
  H      -4.585801     -2.169264      2.862160
  H      -5.066226      5.953071      4.628997
  H      -4.550703      6.623048      6.200352
  H      -3.468089      7.814289      4.415809
  H      -2.217215      6.906938      5.287288
  H      -4.117938      5.812812      0.384359
  H      -0.145377      3.528722      0.593763
  H       1.588171      3.173563      2.361241
  H       1.319565      4.233076      4.602692
  H      -0.641725      5.635070      5.094186
  H      -7.663706      1.380790      6.257242
  H      -7.398067      2.352992      4.786854
  H      -6.295088      0.464965      3.683686
  H      -6.604693     -0.599588      5.066124
  H     -10.246020      1.396405      1.660677
  H     -11.995501     -2.632830      2.999708
  H     -11.283990     -4.406342      4.613039
  H      -9.199958     -4.118006      5.946497
  H      -7.801946     -2.107398      5.662543
  N      -5.314904      3.498972      3.528345
87
Coordinates from ORCA-job orca E -6085.287617621884
  N      -2.916914      1.972674      3.939556
  Mo     -4.381526      3.007334      4.805285
  N      -5.663183      1.866963      5.811500
  C      -5.301312      1.220095      7.069987
  C      -3.793129      1.004765      7.184379
  N      -3.067571      2.196325      6.736173
  C      -1.758939      1.929439      6.132074
  C      -1.913926      1.290806      4.752762
  C      -3.102846      3.320154      7.676401
  C      -2.989437      4.647818      6.929485
  N      -3.866549      4.687474      5.762067
  H      -0.931429      1.336982      4.245326
  H      -2.152428      0.211494      4.853674
  H      -1.249105      2.895898      6.009856
  H      -1.121984      1.294720      6.780159
  H      -3.255450      5.463344      7.628054
  H      -1.933611      4.824132      6.645436
  H      -4.075380      3.285357      8.187770
  H      -2.311655      3.242024      8.448742
  H      -5.791145      0.232758      7.151419
  H      -5.674694      1.816330      7.927052
  H      -3.503865      0.176661      6.521483
  H      -3.519048      0.716206      8.218835
  C      -2.844236      1.599876      2.528961
  C      -3.425471      0.194817      2.229997
  C      -4.684694      0.191043      1.393977
  N      -4.895058      1.222426      0.590005
  C      -6.027636      1.221748     -0.160531
  N      -6.973642      0.304904     -0.191155
  C      -6.777998     -0.778833      0.619055
  C      -7.761462     -1.798966      0.648020
  C      -7.591807     -2.903471      1.455416
  C      -6.432234     -3.036260      2.254668
  C      -5.461273     -2.055570      2.248674
  C      -5.613303     -0.899224      1.441572
  C      -4.203853      6.036806      5.331103
  C      -3.050950      6.811397      4.640654
  C      -2.688935      6.184034      3.325744
  N      -3.556869      6.371374      2.337634
  C      -3.312431      5.745111      1.158963
  N      -2.283828      4.977252      0.851626
  C      -1.362882      4.791043      1.841492
  C      -0.228789      3.981834      1.579068
  C       0.712261      3.763939      2.562808
  C       0.564286      4.353627      3.840985
  C      -0.526638      5.150940      4.120080
  C      -1.520617      5.382913      3.135618
  C      -7.010862      1.542735      5.358572
  C      -7.003599      0.273755      4.481495
  C      -8.334568     -0.030945      3.862626
  N      -8.780822      0.866079      2.988775
  C      -9.958639      0.610767      2.367607
  N     -10.731182     -0.450402      2.507399
  C     -10.299850     -1.385419      3.405519
  C     -11.066670     -2.563053      3.590079
  C     -10.650687     -3.529260      4.481744
  C      -9.462701     -3.353614      5.230156
  C      -8.696398     -2.217960      5.068081
  C      -9.088007     -1.211866      4.148673
  H      -3.392800      2.337719      1.933012
  H      -1.789136      1.633219      2.206547
  H      -3.614633     -0.328570      3.178153
  H      -2.682953     -0.421396      1.693106
  H      -6.161282      2.094509     -0.807311
  H      -8.648781     -1.671562      0.026806
  H      -8.361101     -3.677143      1.489879
  H      -6.312882     -3.917292      2.887294
  H      -4.573272     -2.168407      2.871401
  H      -5.041019      5.979554      4.624618
  H      -4.530579      6.634709      6.203958
  H      -3.420923      7.828234      4.441111
  H      -2.186248      6.897343      5.310810
  H      -4.065263      5.898319      0.379519
  H      -0.136267      3.542442      0.584767
  H       1.582663      3.138448      2.355951
  H       1.323433      4.181678      4.606040
  H      -0.615434      5.610846      5.104156
  H      -7.681803      1.400038      6.225908
  H      -7.406199      2.368994      4.755037
  H      -6.308133      0.480055      3.655864
  H      -6.606135     -0.581020      5.043351
  H     -10.287405      1.375528      1.656711
  H     -11.980713     -2.673963      3.004914
  H     -11.239728     -4.438274      4.614816
  H      -9.151609     -4.125320      5.936213
  H      -7.778536     -2.098812      5.643606
  N      -5.315096      3.524001      3.519175
87
Coordinates from ORCA-job orca E -6085.287701270724
  N      -2.930942      2.001884      3.908650
  Mo     -4.394317      3.029889      4.784052
  N      -5.673479      1.879917      5.782757
  C      -5.307916      1.220126      7.033735
  C      -3.799020      1.007666      7.143658
  N      -3.078181      2.206007      6.706378
  C      -1.768859      1.950393      6.098999
  C      -1.921660      1.321384      4.715179
  C      -3.117944      3.321120      7.656669
  C      -3.004502      4.655470      6.922298
  N      -3.875290      4.703250      5.750697
  H      -0.940332      1.378924      4.206639
  H      -2.152151      0.239721      4.808336
  H      -1.264010      2.920192      5.983720
  H      -1.127961      1.313893      6.741387
  H      -3.276002      5.464473      7.626351
  H      -1.947726      4.836295      6.645248
  H      -4.091702      3.279786      8.165143
  H      -2.328721      3.237652      8.430463
  H      -5.795146      0.230810      7.105061
  H      -5.681804      1.806014      7.897623
  H      -3.508587      0.187407      6.471642
  H      -3.522295      0.709250      8.174642
  C      -2.862413      1.635852      2.496319
  C      -3.435934      0.228135      2.196643
  C      -4.705211      0.216853      1.376274
  N      -4.937901      1.250398      0.581345
  C      -6.080804      1.241257     -0.153533
  N      -7.017287      0.314526     -0.176100
  C      -6.799115     -0.771080      0.625773
  C      -7.771012     -1.801907      0.663106
  C      -7.577832     -2.908931      1.461749
  C      -6.406596     -3.032513      2.245159
  C      -5.446670     -2.041172      2.231059
  C      -5.621797     -0.883164      1.431178
  C      -4.196307      6.056391      5.319977
  C      -3.027619      6.821168      4.645312
  C      -2.650473      6.185904      3.338441
  N      -3.500339      6.379366      2.335865
  C      -3.246181      5.743850      1.164222
  N      -2.227750      4.954131      0.879454
  C      -1.325933      4.759230      1.885147
  C      -0.204551      3.925015      1.647489
  C       0.718700      3.700004      2.646390
  C       0.565795      4.308526      3.915014
  C      -0.513284      5.129671      4.170189
  C      -1.490799      5.367248      3.170818
  C      -7.020970      1.554445      5.330443
  C      -7.014862      0.279350      4.462030
  C      -8.350489     -0.040083      3.860734
  N      -8.818309      0.850246      2.991237
  C     -10.001730      0.580622      2.386789
  N     -10.761089     -0.488184      2.540046
  C     -10.307867     -1.416362      3.434362
  C     -11.062030     -2.599532      3.635296
  C     -10.625485     -3.557845      4.525609
  C      -9.427850     -3.369082      5.255225
  C      -8.673794     -2.227639      5.077149
  C      -9.087456     -1.228513      4.159706
  H      -3.419554      2.372544      1.906758
  H      -1.809210      1.677460      2.168269
  H      -3.610726     -0.301380      3.144123
  H      -2.694603     -0.379773      1.648743
  H      -6.232837      2.115867     -0.793671
  H      -8.667877     -1.681268      0.054337
  H      -8.337164     -3.691936      1.501159
  H      -6.268617     -3.915623      2.871035
  H      -4.549060     -2.147351      2.841022
  H      -5.024725      6.007863      4.602712
  H      -4.528199      6.655291      6.190284
  H      -3.387497      7.839801      4.436876
  H      -2.172940      6.903098      5.328755
  H      -3.981798      5.907466      0.370646
  H      -0.106946      3.473127      0.659311
  H       1.579245      3.055191      2.458625
  H       1.312133      4.132614      4.691662
  H      -0.604074      5.604936      5.146764
  H      -7.692200      1.417346      6.198606
  H      -7.415374      2.377498      4.722129
  H      -6.328940      0.482456      3.627464
  H      -6.606568     -0.568662      5.026061
  H     -10.349356      1.340295      1.679529
  H     -11.984012     -2.720087      3.064722
  H     -11.206232     -4.470135      4.672970
  H      -9.100660     -4.134387      5.960949
  H      -7.749951     -2.097703      5.640506
  N      -5.329475      3.554956      3.502458
87
Coordinates from ORCA-job orca E -6085.287750875651
  N      -2.936279      2.000033      3.945964
  Mo     -4.404662      3.037827      4.800672
  N      -5.702017      1.898010      5.788427
  C      -5.354445      1.245897      7.048465
  C      -3.848951      1.019633      7.173319
  N      -3.113682      2.210396      6.740411
  C      -1.799783      1.942484      6.148715
  C      -1.942999      1.310885      4.765574
  C      -3.153892      3.330917      7.684050
  C      -3.018811      4.658768      6.942472
  N      -3.881089      4.711470      5.764116
  H      -0.955577      1.357035      4.267761
  H      -2.185247      0.231978      4.859271
  H      -1.286080      2.907888      6.035242
  H      -1.171223      1.302950      6.800147
  H      -3.285174      5.475576      7.639366
  H      -1.957811      4.825013      6.672587
  H      -4.133445      3.302420      8.182117
  H      -2.374034      3.244838      8.467040
  H      -5.852552      0.262488      7.124355
  H      -5.729312      1.843204      7.903982
  H      -3.560654      0.196102      6.504429
  H      -3.584590      0.720202      8.207280
  C      -2.848683      1.637651      2.534468
  C      -3.424660      0.234701      2.221343
  C      -4.689820      0.234461      1.394704
  N      -4.920217      1.277344      0.611500
  C      -6.061084      1.276816     -0.127032
  N      -6.997322      0.350125     -0.162953
  C      -6.781767     -0.744496      0.627149
  C      -7.755281     -1.774258      0.652936
  C      -7.565291     -2.888669      1.441996
  C      -6.396401     -3.020938      2.227383
  C      -5.434969     -2.030975      2.224233
  C      -5.606917     -0.865811      1.434488
  C      -4.171321      6.067503      5.321698
  C      -2.982087      6.801327      4.646232
  C      -2.629412      6.173703      3.327809
  N      -3.482356      6.402884      2.335311
  C      -3.247302      5.788591      1.148580
  N      -2.247282      4.984823      0.840119
  C      -1.343920      4.749908      1.835793
  C      -0.240757      3.899533      1.571850
  C       0.685940      3.637878      2.558152
  C       0.553861      4.222576      3.839993
  C      -0.507998      5.057624      4.121416
  C      -1.487439      5.335289      3.134817
  C      -7.046279      1.576545      5.321995
  C      -7.025641      0.319094      4.428230
  C      -8.362900     -0.024074      3.843815
  N      -8.865416      0.860013      2.986918
  C     -10.052304      0.564843      2.400451
  N     -10.782379     -0.523543      2.558399
  C     -10.292928     -1.445386      3.439866
  C     -11.016263     -2.646449      3.647613
  C     -10.544592     -3.596934      4.528441
  C      -9.340176     -3.383193      5.239683
  C      -8.615317     -2.224198      5.053740
  C      -9.066642     -1.231501      4.147194
  H      -3.394594      2.379063      1.940676
  H      -1.790700      1.677656      2.221756
  H      -3.608713     -0.301273      3.163408
  H      -2.682172     -0.372853      1.674582
  H      -6.211945      2.159530     -0.756281
  H      -8.650766     -1.646656      0.043479
  H      -8.325221     -3.671338      1.471927
  H      -6.261382     -3.909985      2.845450
  H      -4.539630     -2.143977      2.836290
  H      -4.999004      6.033736      4.602643
  H      -4.491237      6.678932      6.187551
  H      -3.309523      7.833143      4.450142
  H      -2.122262      6.847473      5.326715
  H      -3.979814      5.989970      0.361125
  H      -0.159295      3.466585      0.573933
  H       1.532883      2.981223      2.350710
  H       1.302220      4.015836      4.607044
  H      -0.584751      5.512413      5.108728
  H      -7.720120      1.416132      6.183953
  H      -7.443966      2.409435      4.729187
  H      -6.356781      0.552370      3.587913
  H      -6.590959     -0.528384      4.972939
  H     -10.432300      1.319421      1.704774
  H     -11.944427     -2.786625      3.091775
  H     -11.102929     -4.522084      4.683005
  H      -8.984907     -4.142387      5.938397
  H      -7.686409     -2.073606      5.603579
  N      -5.324669      3.564636      3.508554
87
Coordinates from ORCA-job orca E -6085.287803282969
  N      -2.951842      2.004757      3.922615
  Mo     -4.416291      3.045676      4.779602
  N      -5.716662      1.905135      5.762700
  C      -5.369365      1.245359      7.019122
  C      -3.864192      1.016967      7.142515
  N      -3.128463      2.209784      6.716248
  C      -1.814074      1.945102      6.124356
  C      -1.955922      1.316680      4.739703
  C      -3.170571      3.325389      7.665459
  C      -3.033435      4.657517      6.932320
  N      -3.887187      4.714791      5.748274
  H      -0.969014      1.368017      4.241507
  H      -2.194508      0.236746      4.830684
  H      -1.301683      2.911427      6.013600
  H      -1.184790      1.304611      6.774201
  H      -3.306731      5.469791      7.631951
  H      -1.971093      4.827674      6.670927
  H      -4.151418      3.294049      8.160775
  H      -2.393169      3.234971      8.450417
  H      -5.868511      0.262058      7.088927
  H      -5.744011      1.837977      7.877944
  H      -3.576922      0.197373      6.468410
  H      -3.599595      0.711031      8.174515
  C      -2.863926      1.648537      2.509403
  C      -3.442732      0.248260      2.190827
  C      -4.712221      0.252864      1.371136
  N      -4.947527      1.299529      0.594539
  C      -6.092538      1.301856     -0.137741
  N      -7.028900      0.375388     -0.172452
  C      -6.808987     -0.722712      0.611478
  C      -7.783302     -1.751613      0.639880
  C      -7.589459     -2.868799      1.424045
  C      -6.415884     -3.004819      2.201669
  C      -5.453284     -2.015970      2.195481
  C      -5.629177     -0.847852      1.411006
  C      -4.165929      6.073405      5.306023
  C      -2.964959      6.805873      4.649970
  C      -2.589789      6.176711      3.338412
  N      -3.429851      6.398448      2.333302
  C      -3.176123      5.780687      1.152291
  N      -2.171630      4.975657      0.862289
  C      -1.281081      4.748247      1.871169
  C      -0.173664      3.897436      1.627083
  C       0.742807      3.646438      2.625703
  C       0.596605      4.243791      3.900051
  C      -0.470735      5.077950      4.162682
  C      -1.441508      5.342665      3.163993
  C      -7.060176      1.582680      5.295790
  C      -7.039534      0.313203      4.419287
  C      -8.379003     -0.047233      3.850818
  N      -8.896454      0.821789      2.987427
  C     -10.083930      0.507221      2.412314
  N     -10.801510     -0.586715      2.588229
  C     -10.297609     -1.492385      3.478257
  C     -11.009630     -2.696152      3.708430
  C     -10.524404     -3.629804      4.599790
  C      -9.315775     -3.396799      5.297819
  C      -8.601403     -2.235130      5.089353
  C      -9.068204     -1.258239      4.173486
  H      -3.407910      2.394131      1.918876
  H      -1.805720      1.687011      2.197271
  H      -3.623436     -0.292994      3.130485
  H      -2.703261     -0.356911      1.637371
  H      -6.247062      2.187267     -0.762261
  H      -8.682537     -1.620934      0.036558
  H      -8.349647     -3.651095      1.455447
  H      -6.277718     -3.896251      2.815621
  H      -4.554464     -2.131822      2.801803
  H      -4.982963      6.044174      4.574716
  H      -4.496367      6.683558      6.168947
  H      -3.289606      7.837230      4.447012
  H      -2.116696      6.853680      5.344646
  H      -3.895861      5.979927      0.352633
  H      -0.079839      3.456678      0.633665
  H       1.593474      2.990050      2.433281
  H       1.338469      4.047851      4.676183
  H      -0.557630      5.544112      5.143752
  H      -7.737078      1.434534      6.157724
  H      -7.453605      2.409451      4.691885
  H      -6.377089      0.535950      3.571241
  H      -6.597102     -0.523847      4.973705
  H     -10.476283      1.248661      1.709462
  H     -11.941038     -2.850981      3.161969
  H     -11.075421     -4.556062      4.773245
  H      -8.949170     -4.143065      6.004552
  H      -7.669831     -2.069753      5.630472
  N      -5.332737      3.579364      3.487774
87
Coordinates from ORCA-job orca E -6085.287834695818
  N      -2.955410      2.007846      3.902784
  Mo     -4.419158      3.045656      4.764213
  N      -5.716107      1.899385      5.744765
  C      -5.363978      1.234379      6.997439
  C      -3.857916      1.009514      7.116747
  N      -3.126213      2.206834      6.695315
  C      -1.811638      1.949437      6.100860
  C      -1.953515      1.323473      4.715149
  C      -3.170651      3.317515      7.649940
  C      -3.041074      4.654516      6.924159
  N      -3.893539      4.711963      5.739465
  H      -0.968587      1.381379      4.214021
  H      -2.186370      0.242093      4.804591
  H      -1.303996      2.918438      5.991677
  H      -1.178482      1.310171      6.748270
  H      -3.321285      5.460736      7.628208
  H      -1.979611      4.834015      6.665041
  H      -4.150179      3.279297      8.147471
  H      -2.391482      3.226077      8.433022
  H      -5.860843      0.249603      7.063435
  H      -5.738429      1.822094      7.859692
  H      -3.569978      0.194556      6.437337
  H      -3.590075      0.698414      8.146334
  C      -2.869280      1.655246      2.487999
  C      -3.443544      0.253499      2.168190
  C      -4.720132      0.254206      1.359670
  N      -4.964742      1.300088      0.585046
  C      -6.114686      1.298199     -0.139376
  N      -7.048040      0.368667     -0.167418
  C      -6.819168     -0.728559      0.615121
  C      -7.789820     -1.760688      0.650124
  C      -7.587249     -2.876920      1.433395
  C      -6.407359     -3.009686      2.202031
  C      -5.447428     -2.018233      2.188324
  C      -5.632917     -0.850169      1.405807
  C      -4.173505      6.071291      5.299466
  C      -2.970813      6.808277      4.653584
  C      -2.580918      6.175963      3.348067
  N      -3.416704      6.383155      2.336312
  C      -3.150267      5.759710      1.161237
  N      -2.138244      4.959466      0.883955
  C      -1.252051      4.746847      1.900000
  C      -0.137709      3.900985      1.670517
  C       0.774410      3.665030      2.677004
  C       0.616390      4.272253      3.945288
  C      -0.458585      5.100690      4.194116
  C      -1.424947      5.350197      3.186926
  C      -7.061550      1.579875      5.282634
  C      -7.045682      0.311899      4.404003
  C      -8.389547     -0.049967      3.847752
  N      -8.914356      0.819330      2.989413
  C     -10.105890      0.504635      2.423445
  N     -10.822554     -0.588705      2.606525
  C     -10.313387     -1.492555      3.495654
  C     -11.027187     -2.693054      3.737075
  C     -10.538195     -3.623865      4.629313
  C      -9.322845     -3.391779      5.316042
  C      -8.605874     -2.233866      5.095459
  C      -9.077301     -1.259504      4.179282
  H      -3.416056      2.400637      1.899693
  H      -1.811783      1.696167      2.174076
  H      -3.613169     -0.292499      3.107201
  H      -2.705462     -0.345213      1.605982
  H      -6.276023      2.182553     -0.763649
  H      -8.693643     -1.632874      0.053125
  H      -8.344926     -3.661494      1.470299
  H      -6.262284     -3.900599      2.815142
  H      -4.543690     -2.131831      2.787631
  H      -4.984841      6.040814      4.561787
  H      -4.512376      6.678480      6.161283
  H      -3.298495      7.837614      4.444742
  H      -2.128923      6.862298      5.355269
  H      -3.867693      5.945731      0.356135
  H      -0.034819      3.451948      0.681668
  H       1.630757      3.012921      2.495547
  H       1.354877      4.088343      4.727545
  H      -0.556433      5.574644      5.170492
  H      -7.736177      1.431592      6.146352
  H      -7.455327      2.408805      4.681980
  H      -6.389986      0.535242      3.551163
  H      -6.597440     -0.524364      4.955073
  H     -10.502799      1.244913      1.721680
  H     -11.963605     -2.846948      3.198876
  H     -11.091482     -4.546837      4.812282
  H      -8.952513     -4.136321      6.022649
  H      -7.668779     -2.070007      5.627713
  N      -5.335718      3.584144      3.474391
87
Coordinates from ORCA-job orca E -6085.287850228144
  N      -2.957496      2.001728      3.903463
  Mo     -4.421230      3.041876      4.761670
  N      -5.720084      1.897421      5.741472
  C      -5.368560      1.233657      6.995090
  C      -3.862903      1.006959      7.114632
  N      -3.129257      2.203602      6.694173
  C      -1.814352      1.944831      6.101261
  C      -1.955830      1.317548      4.716095
  C      -3.172836      3.314427      7.648435
  C      -3.044922      4.651822      6.922716
  N      -3.896990      4.707985      5.737634
  H      -0.971054      1.374691      4.214695
  H      -2.189061      0.236323      4.806484
  H      -1.306580      2.913682      5.991331
  H      -1.181982      1.306243      6.750163
  H      -3.327683      5.456825      7.627241
  H      -1.983729      4.834728      6.664309
  H      -4.151595      3.276054      8.147528
  H      -2.392920      3.223121      8.430805
  H      -5.866998      0.249684      7.062116
  H      -5.742321      1.823046      7.856509
  H      -3.576302      0.192441      6.434135
  H      -3.595422      0.694122      8.143759
  C      -2.865716      1.653688      2.487474
  C      -3.437250      0.252641      2.159942
  C      -4.716390      0.255937      1.355362
  N      -4.962122      1.304489      0.584800
  C      -6.113363      1.305611     -0.137537
  N      -7.047272      0.376799     -0.166558
  C      -6.817782     -0.722946      0.612251
  C      -7.789783     -1.753836      0.646668
  C      -7.586995     -2.872390      1.426538
  C      -6.405265     -3.009090      2.191719
  C      -5.443921     -2.018892      2.178518
  C      -5.629789     -0.848283      1.399912
  C      -4.176806      6.067346      5.296997
  C      -2.972986      6.803479      4.653951
  C      -2.581091      6.170835      3.349264
  N      -3.417316      6.374569      2.337150
  C      -3.147375      5.753245      1.161912
  N      -2.130636      4.959034      0.884264
  C      -1.244596      4.749119      1.901111
  C      -0.125648      3.909333      1.671849
  C       0.785399      3.675168      2.679817
  C       0.620921      4.276651      3.950066
  C      -0.458095      5.099762      4.198522
  C      -1.422325      5.349109      3.188928
  C      -7.066215      1.580807      5.279906
  C      -7.049028      0.318048      4.394017
  C      -8.393931     -0.048505      3.844347
  N      -8.922451      0.816054      2.983625
  C     -10.113547      0.495584      2.420276
  N     -10.827219     -0.598677      2.609477
  C     -10.315406     -1.496312      3.503570
  C     -11.027139     -2.696241      3.753552
  C     -10.535919     -3.620480      4.651390
  C      -9.319930     -3.382432      5.334972
  C      -8.604408     -2.225294      5.105409
  C      -9.078640     -1.257505      4.183885
  H      -3.409726      2.400909      1.899000
  H      -1.806783      1.695498      2.178546
  H      -3.601633     -0.300709      3.095611
  H      -2.699370     -0.339638      1.590769
  H      -6.275038      2.191817     -0.759062
  H      -8.694864     -1.623125      0.052211
  H      -8.346010     -3.655742      1.463683
  H      -6.260314     -3.901792      2.802239
  H      -4.538881     -2.135834      2.775233
  H      -4.986324      6.036379      4.557291
  H      -4.517989      6.674530      6.157878
  H      -3.298442      7.833474      4.444511
  H      -2.132089      6.856195      5.356850
  H      -3.865809      5.935511      0.356764
  H      -0.018682      3.462853      0.682261
  H       1.645225      3.027559      2.498662
  H       1.357702      4.092675      4.733900
  H      -0.563559      5.568897      5.176511
  H      -7.740265      1.427454      6.143040
  H      -7.460821      2.413391      4.684738
  H      -6.398127      0.548277      3.539614
  H      -6.593660     -0.517575      4.940506
  H     -10.513578      1.231513      1.715587
  H     -11.963886     -2.854973      3.217296
  H     -11.087877     -4.542811      4.841106
  H      -8.947410     -4.122089      6.045546
  H      -7.666004     -2.057505      5.634216
  N      -5.334655      3.582824      3.470475
87
Coordinates from ORCA-job orca E -6085.287858911675
  N      -2.964210      2.004560      3.896054
  Mo     -4.426014      3.045285      4.756814
  N      -5.726360      1.900783      5.734338
  C      -5.374203      1.231684      6.984997
  C      -3.868849      1.002676      7.102099
  N      -3.134133      2.200370      6.686556
  C      -1.819366      1.943010      6.092952
  C      -1.961181      1.319183      4.706188
  C      -3.177047      3.307954      7.644418
  C      -3.048218      4.647812      6.923097
  N      -3.897708      4.707910      5.736209
  H      -0.976896      1.378605      4.204088
  H      -2.193143      0.237497      4.793852
  H      -1.311888      2.912246      5.985146
  H      -1.186784      1.303139      6.740385
  H      -3.333220      5.450068      7.629924
  H      -1.986761      4.832871      6.667641
  H      -4.155666      3.268664      8.143720
  H      -2.397267      3.213564      8.426583
  H      -5.873895      0.248101      7.048561
  H      -5.746561      1.818222      7.848956
  H      -3.584124      0.191290      6.417090
  H      -3.600684      0.684160      8.129309
  C      -2.870698      1.660440      2.479012
  C      -3.435825      0.257780      2.147377
  C      -4.719697      0.257156      1.350174
  N      -4.970830      1.303538      0.578420
  C      -6.123904      1.299794     -0.141064
  N      -7.054589      0.367707     -0.166444
  C      -6.820026     -0.729521      0.614419
  C      -7.789217     -1.762855      0.653735
  C      -7.582395     -2.878134      1.437246
  C      -6.399035     -3.009165      2.200918
  C      -5.439944     -2.016803      2.182309
  C      -5.630093     -0.849356      1.400092
  C      -4.174025      6.068890      5.297843
  C      -2.967157      6.802985      4.658845
  C      -2.572602      6.168853      3.355653
  N      -3.408262      6.369285      2.342393
  C      -3.136316      5.746317      1.168552
  N      -2.117639      4.953755      0.893044
  C      -1.232444      4.746910      1.911264
  C      -0.111906      3.908536      1.684617
  C       0.797999      3.676838      2.694189
  C       0.630885      4.279557      3.963554
  C      -0.449252      5.101934      4.209241
  C      -1.412492      5.348662      3.197912
  C      -7.073374      1.587813      5.273142
  C      -7.056818      0.329604      4.380786
  C      -8.403460     -0.042250      3.839807
  N      -8.940656      0.819504      2.981618
  C     -10.133421      0.493294      2.425143
  N     -10.840674     -0.604497      2.618299
  C     -10.320191     -1.498827      3.510804
  C     -11.024825     -2.701939      3.765465
  C     -10.524865     -3.622686      4.662120
  C      -9.307110     -3.377767      5.340032
  C      -8.598191     -2.217489      5.105619
  C      -9.081341     -1.253473      4.184926
  H      -3.416848      2.406924      1.891649
  H      -1.811469      1.706738      2.171530
  H      -3.589756     -0.302658      3.080561
  H      -2.697813     -0.325873      1.569513
  H      -6.289891      2.184280     -0.763871
  H      -8.695703     -1.636390      0.060506
  H      -8.339632     -3.662992      1.478815
  H      -6.250905     -3.899356      2.814349
  H      -4.533454     -2.129852      2.777621
  H      -4.981715      6.040756      4.556076
  H      -4.516136      6.675094      6.159038
  H      -3.289500      7.833692      4.448068
  H      -2.128221      6.854240      5.364229
  H      -3.854639      5.925415      0.362607
  H      -0.002956      3.460836      0.695792
  H       1.658950      3.030125      2.515158
  H       1.366732      4.097404      4.748688
  H      -0.557484      5.572357      5.186315
  H      -7.746952      1.430775      6.135921
  H      -7.467813      2.423978      4.682822
  H      -6.412620      0.566652      3.523269
  H      -6.593093     -0.505378      4.921418
  H     -10.540731      1.226738      1.722026
  H     -11.963162     -2.866095      3.233651
  H     -11.071261     -4.547622      4.855206
  H      -8.927861     -4.114581      6.049995
  H      -7.658021     -2.044615      5.629598
  N      -5.338483      3.592574      3.467455
87
Coordinates from ORCA-job orca E -6085.287867513953
  N      -2.968292      2.004168      3.893085
  Mo     -4.429473      3.044472      4.755643
  N      -5.730454      1.900549      5.732708
  C      -5.377812      1.228142      6.981353
  C      -3.872662      0.997577      7.096359
  N      -3.137162      2.195715      6.683663
  C      -1.822522      1.938918      6.089658
  C      -1.964410      1.317760      4.701626
  C      -3.179347      3.301607      7.643377
  C      -3.049942      4.642633      6.924084
  N      -3.898324      4.705094      5.736435
  H      -0.980328      1.378946      4.199300
  H      -2.195238      0.235730      4.787022
  H      -1.314971      2.908305      5.983454
  H      -1.190011      1.298074      6.736169
  H      -3.335761      5.443560      7.632096
  H      -1.988399      4.828592      6.669775
  H      -4.157645      3.262191      8.143268
  H      -2.399265      3.205637      8.425058
  H      -5.878200      0.244758      7.042751
  H      -5.749133      1.812821      7.847012
  H      -3.589470      0.188145      6.408413
  H      -3.603825      0.675404      8.122267
  C      -2.870988      1.665851      2.474920
  C      -3.427794      0.261536      2.136139
  C      -4.717361      0.257866      1.348329
  N      -4.975109      1.304168      0.578562
  C      -6.131588      1.297912     -0.135405
  N      -7.059399      0.362835     -0.157571
  C      -6.818474     -0.733876      0.622107
  C      -7.784720     -1.769804      0.665070
  C      -7.572067     -2.884425      1.448002
  C      -6.385614     -3.012044      2.207394
  C      -5.429142     -2.017221      2.184920
  C      -5.625073     -0.850546      1.403051
  C      -4.173877      6.067026      5.300047
  C      -2.965975      6.800552      4.662508
  C      -2.571466      6.166872      3.358987
  N      -3.407363      6.367649      2.345996
  C      -3.135161      5.745909      1.171619
  N      -2.114877      4.955826      0.894702
  C      -1.229417      4.748896      1.912655
  C      -0.107342      3.912928      1.684650
  C       0.802250      3.680144      2.694217
  C       0.633353      4.279390      3.965057
  C      -0.447910      5.099848      4.211924
  C      -1.410738      5.347865      3.200427
  C      -7.077871      1.589744      5.271089
  C      -7.060463      0.336064      4.372218
  C      -8.406876     -0.037973      3.832847
  N      -8.943821      0.819581      2.970197
  C     -10.136590      0.490682      2.415299
  N     -10.843444     -0.606648      2.612801
  C     -10.323025     -1.496599      3.509739
  C     -11.026645     -2.699302      3.768992
  C     -10.526735     -3.615334      4.670547
  C      -9.310486     -3.365786      5.349351
  C      -8.602449     -2.205823      5.110499
  C      -9.085161     -1.247143      4.184137
  H      -3.420026      2.411517      1.889269
  H      -1.811345      1.718983      2.169771
  H      -3.568016     -0.309463      3.064875
  H      -2.689893     -0.309647      1.545717
  H      -6.303277      2.182655     -0.756280
  H      -8.693801     -1.645794      0.075303
  H      -8.327193     -3.671122      1.492818
  H      -6.232916     -3.901664      2.820536
  H      -4.520115     -2.128155      2.776740
  H      -4.981420      6.040514      4.558117
  H      -4.515820      6.671952      6.162150
  H      -3.286307      7.832025      4.452397
  H      -2.127380      6.850170      5.368458
  H      -3.854547      5.923866      0.366411
  H       0.002898      3.467690      0.694861
  H       1.664289      3.035150      2.514229
  H       1.368730      4.096001      4.750337
  H      -0.557940      5.567717      5.190015
  H      -7.751210      1.428495      6.133222
  H      -7.472697      2.429011      4.685316
  H      -6.418633      0.579443      3.514747
  H      -6.592546     -0.499335      4.908664
  H     -10.544125      1.221048      1.709158
  H     -11.964133     -2.867179      3.236856
  H     -11.072107     -4.540207      4.866854
  H      -8.931833     -4.098536      6.063822
  H      -7.663388     -2.029051      5.635113
  N      -5.342190      3.595711      3.467977
87
Coordinates from ORCA-job orca E -6085.287875404633
  N      -2.973495      2.003246      3.889133
  Mo     -4.434101      3.042267      4.754732
  N      -5.734599      1.899148      5.733210
  C      -5.380420      1.222117      6.978755
  C      -3.875196      0.991138      7.090590
  N      -3.140225      2.190276      6.680283
  C      -1.825873      1.934954      6.085208
  C      -1.968095      1.316545      4.695990
  C      -3.182268      3.294531      7.641768
  C      -3.052220      4.636539      6.924374
  N      -3.899312      4.701165      5.735971
  H      -0.984345      1.380351      4.193323
  H      -2.196858      0.234007      4.779127
  H      -1.318603      2.904680      5.980630
  H      -1.192850      1.293225      6.730302
  H      -3.338550      5.436525      7.633218
  H      -1.990459      4.822603      6.671139
  H      -4.160411      3.254749      8.141862
  H      -2.401950      3.197434      8.423075
  H      -5.880513      0.238368      7.036982
  H      -5.750798      1.803447      7.847056
  H      -3.593254      0.183854      6.399605
  H      -3.604788      0.665634      8.115071
  C      -2.871456      1.672405      2.469714
  C      -3.418094      0.266298      2.121518
  C      -4.712671      0.258905      1.342337
  N      -4.972600      1.301860      0.568531
  C      -6.130094      1.291721     -0.143592
  N      -7.056100      0.354689     -0.162063
  C      -6.813492     -0.737977      0.622683
  C      -7.778519     -1.774797      0.670424
  C      -7.565477     -2.884717      1.459935
  C      -6.379705     -3.006574      2.221245
  C      -5.423979     -2.011177      2.193460
  C      -5.620128     -0.849195      1.404653
  C      -4.174643      6.063994      5.301933
  C      -2.965653      6.798575      4.667306
  C      -2.569728      6.167836      3.362656
  N      -3.403419      6.373203      2.348796
  C      -3.129762      5.755194      1.172804
  N      -2.108918      4.966257      0.894575
  C      -1.225505      4.755095      1.913381
  C      -0.103148      3.919797      1.684044
  C       0.803872      3.681659      2.694607
  C       0.632275      4.275112      3.967843
  C      -0.449046      5.095091      4.215965
  C      -1.409436      5.348363      3.203444
  C      -7.082252      1.588924      5.271701
  C      -7.063625      0.339170      4.367080
  C      -8.409513     -0.036710      3.828385
  N      -8.944906      0.815915      2.959783
  C     -10.137840      0.484747      2.406524
  N     -10.845333     -0.611268      2.609329
  C     -10.325837     -1.496586      3.511349
  C     -11.029235     -2.698277      3.775870
  C     -10.530289     -3.609070      4.683314
  C      -9.315601     -3.355108      5.363173
  C      -8.607690     -2.196065      5.119241
  C      -9.089173     -1.243101      4.186379
  H      -3.424121      2.417058      1.886175
  H      -1.811396      1.734120      2.167501
  H      -3.542872     -0.317510      3.044163
  H      -2.679625     -0.289072      1.516706
  H      -6.304040      2.174151     -0.767117
  H      -8.687406     -1.654917      0.079505
  H      -8.319790     -3.671923      1.508571
  H      -6.226589     -3.892452      2.839699
  H      -4.515383     -2.118204      2.786622
  H      -4.981690      6.039107      4.559471
  H      -4.517229      6.666756      6.165261
  H      -3.284897      7.830781      4.459152
  H      -2.128076      6.846498      5.374589
  H      -3.848000      5.935847      0.367213
  H       0.009338      3.479309      0.692386
  H       1.666014      3.037093      2.513627
  H       1.365623      4.087507      4.754019
  H      -0.560627      5.558766      5.195847
  H      -7.754470      1.423392      6.133913
  H      -7.478630      2.430416      4.690091
  H      -6.423915      0.589131      3.509967
  H      -6.591881     -0.496885      4.899123
  H     -10.544844      1.211973      1.696905
  H     -11.965925     -2.869711      3.243480
  H     -11.075339     -4.533329      4.883568
  H      -8.938361     -4.083372      6.082960
  H      -7.670261     -2.014929      5.645307
  N      -5.348716      3.596615      3.469615
87
Coordinates from ORCA-job orca E -6085.287880085682
  N      -2.974628      2.003493      3.885938
  Mo     -4.435810      3.040284      4.753464
  N      -5.735663      1.896614      5.732298
  C      -5.380761      1.216965      6.976178
  C      -3.875281      0.986679      7.086873
  N      -3.141427      2.186855      6.677785
  C      -1.826942      1.933247      6.082273
  C      -1.968757      1.316645      4.692255
  C      -3.184594      3.290154      7.640349
  C      -3.054154      4.632765      6.924290
  N      -3.900585      4.698425      5.735551
  H      -0.984966      1.382018      4.189902
  H      -2.196556      0.233822      4.773996
  H      -1.320020      2.903298      5.979137
  H      -1.193585      1.290804      6.726354
  H      -3.340498      5.432401      7.633496
  H      -1.992177      4.818300      6.671674
  H      -4.163189      3.249532      8.139466
  H      -2.404789      3.192717      8.422133
  H      -5.880177      0.232763      7.032381
  H      -5.751122      1.796103      7.845936
  H      -3.593174      0.180523      6.394642
  H      -3.604119      0.660057      8.110816
  C      -2.870540      1.677069      2.465844
  C      -3.411280      0.269844      2.112572
  C      -4.709454      0.259832      1.339769
  N      -4.972829      1.301841      0.565602
  C      -6.132638      1.290015     -0.142495
  N      -7.057515      0.351726     -0.157684
  C      -6.811614     -0.739665      0.627662
  C      -7.775260     -1.777639      0.678748
  C      -7.559247     -2.886304      1.469157
  C      -6.371654     -3.005846      2.227981
  C      -5.417055     -2.009522      2.196631
  C      -5.616088     -0.848627      1.406790
  C      -4.175857      6.061534      5.302585
  C      -2.966811      6.797254      4.669015
  C      -2.569539      6.167863      3.364115
  N      -3.403261      6.372433      2.350117
  C      -3.128701      5.754699      1.174146
  N      -2.107416      4.966232      0.896315
  C      -1.223914      4.755979      1.915201
  C      -0.100770      3.921666      1.686025
  C       0.806969      3.685314      2.696366
  C       0.635282      4.279732      3.969124
  C      -0.447073      5.098430      4.217191
  C      -1.408288      5.349609      3.205045
  C      -7.083464      1.586489      5.271020
  C      -7.064960      0.337974      4.364641
  C      -8.410886     -0.036803      3.825372
  N      -8.943939      0.814235      2.953754
  C     -10.137341      0.483816      2.400969
  N     -10.846938     -0.610349      2.606366
  C     -10.329636     -1.494172      3.511070
  C     -11.035174     -2.694002      3.778370
  C     -10.538469     -3.602974      4.688865
  C      -9.323988     -3.349016      5.369135
  C      -8.613987     -2.191849      5.122459
  C      -9.093127     -1.240838      4.186321
  H      -3.425936      2.421131      1.884069
  H      -1.810665      1.744015      2.164201
  H      -3.526382     -0.321014      3.031797
  H      -2.672904     -0.276009      1.498967
  H      -6.309836      2.171985     -0.765777
  H      -8.685687     -1.659408      0.089879
  H      -8.312470     -3.674405      1.520258
  H      -6.216122     -3.890668      2.847344
  H      -4.507134     -2.114931      2.788007
  H      -4.982679      6.037079      4.559861
  H      -4.518818      6.663465      6.166373
  H      -3.287011      7.829248      4.461363
  H      -2.129793      6.845473      5.376910
  H      -3.846426      5.935469      0.368126
  H       0.011905      3.480798      0.694558
  H       1.669790      3.041644      2.515470
  H       1.369326      4.093845      4.755058
  H      -0.558019      5.562905      5.196746
  H      -7.754658      1.419296      6.133761
  H      -7.480799      2.428500      4.690843
  H      -6.425477      0.589735      3.507913
  H      -6.593393     -0.499275      4.894889
  H     -10.542493      1.209874      1.689095
  H     -11.971772     -2.865514      3.245840
  H     -11.085151     -4.525783      4.891316
  H      -8.948524     -4.075885      6.091260
  H      -7.676931     -2.010215      5.649093
  N      -5.351511      3.595406      3.469479
87
Coordinates from ORCA-job orca E -6085.287881789737
  N      -2.974357      2.002726      3.882931
  Mo     -4.436222      3.037959      4.751214
  N      -5.735593      1.893994      5.730622
  C      -5.380146      1.212994      6.973642
  C      -3.874390      0.983717      7.084082
  N      -3.141639      2.184636      6.675197
  C      -1.826952      1.932320      6.079533
  C      -1.968406      1.316133      4.689350
  C      -3.186041      3.287572      7.638163
  C      -3.055818      4.630463      6.922753
  N      -3.902127      4.696056      5.734015
  H      -0.984542      1.381948      4.187240
  H      -2.195982      0.233260      4.770981
  H      -1.320413      2.902623      5.977040
  H      -1.193286      1.289648      6.723119
  H      -3.342246      5.429948      7.632075
  H      -1.993723      4.815801      6.670361
  H      -4.165100      3.246035      8.136293
  H      -2.406786      3.190316      8.420524
  H      -5.878855      0.228371      7.028603
  H      -5.750829      1.790756      7.844174
  H      -3.591729      0.177956      6.391621
  H      -3.602781      0.657191      8.107928
  C      -2.868944      1.678850      2.462470
  C      -3.406426      0.271063      2.105971
  C      -4.706226      0.259790      1.336162
  N      -4.969618      1.300417      0.559911
  C      -6.130054      1.287968     -0.146897
  N      -7.055469      0.350121     -0.159622
  C      -6.809623     -0.739764      0.627672
  C      -7.773749     -1.777218      0.681210
  C      -7.558065     -2.884345      1.473766
  C      -6.370200     -3.003015      2.232357
  C      -5.415036     -2.007355      2.198485
  C      -5.613651     -0.847791      1.406435
  C      -4.178015      6.059125      5.301635
  C      -2.969114      6.796881      4.670112
  C      -2.569217      6.169556      3.365092
  N      -3.401346      6.374700      2.349909
  C      -3.124109      5.758767      1.173573
  N      -2.102478      4.970395      0.896964
  C      -1.220534      4.759508      1.917079
  C      -0.097043      3.925330      1.689170
  C       0.809553      3.689021      2.700585
  C       0.636226      4.283280      3.973146
  C      -0.446807      5.101490      4.220123
  C      -1.406972      5.352378      3.206979
  C      -7.083772      1.583860      5.270373
  C      -7.066273      0.335173      4.364279
  C      -8.412895     -0.038454      3.825839
  N      -8.945184      0.812130      2.953375
  C     -10.139094      0.482326      2.401260
  N     -10.849950     -0.610640      2.608485
  C     -10.333639     -1.493804      3.514399
  C     -11.040931     -2.692082      3.784078
  C     -10.545244     -3.600288      4.695860
  C      -9.329819     -3.347224      5.374882
  C      -8.618118     -2.191644      5.125819
  C      -9.096452     -1.241214      4.188593
  H      -3.425362      2.422839      1.881529
  H      -1.809107      1.748235      2.161307
  H      -3.516506     -0.323569      3.023287
  H      -2.667797     -0.269174      1.487709
  H      -6.307452      2.168909     -0.771606
  H      -8.684388     -1.659591      0.092539
  H      -8.311621     -3.672030      1.526564
  H      -6.214827     -3.886620      2.853496
  H      -4.504982     -2.112172      2.789761
  H      -4.983942      6.034431      4.557914
  H      -4.522448      6.660280      6.165411
  H      -3.291052      7.828478      4.463121
  H      -2.133051      6.845659      5.379062
  H      -3.840133      5.940676      0.366280
  H       0.016994      3.484798      0.697707
  H       1.672756      3.045616      2.520574
  H       1.369495      4.097696      4.759874
  H      -0.558741      5.565568      5.199755
  H      -7.753774      1.416604      6.134063
  H      -7.481862      2.425573      4.690325
  H      -6.427270      0.586641      3.507156
  H      -6.595354     -0.502870      4.893774
  H     -10.543405      1.207779      1.688272
  H     -11.978091     -2.862979      3.252321
  H     -11.093426     -4.521746      4.900371
  H      -8.954860     -4.073729      6.097635
  H      -7.680380     -2.010590      5.651487
  N      -5.352167      3.592782      3.467367
87
Coordinates from ORCA-job orca E -6085.287882873971
  N      -2.974091      2.002286      3.879922
  Mo     -4.436249      3.036654      4.748657
  N      -5.735602      1.892575      5.728177
  C      -5.379924      1.210842      6.970767
  C      -3.874061      0.981865      7.081181
  N      -3.141701      2.183101      6.672458
  C      -1.826937      1.931394      6.076649
  C      -1.968344      1.315442      4.686359
  C      -3.186675      3.285719      7.635810
  C      -3.056684      4.628885      6.920949
  N      -3.903241      4.694595      5.732406
  H      -0.984434      1.380971      4.184330
  H      -2.196332      0.232666      4.768078
  H      -1.320550      2.901800      5.974535
  H      -1.193130      1.288469      6.719868
  H      -3.343041      5.428120      7.630578
  H      -1.994602      4.814274      6.668515
  H      -4.166006      3.243597      8.133369
  H      -2.407806      3.188330      8.418541
  H      -5.878473      0.226106      7.025033
  H      -5.750712      1.787969      7.841682
  H      -3.591216      0.176282      6.388587
  H      -3.602297      0.655352      8.104972
  C      -2.867898      1.679993      2.459211
  C      -3.403299      0.271803      2.100698
  C      -4.704719      0.259636      1.333746
  N      -4.969214      1.299685      0.556939
  C      -6.130770      1.286901     -0.147851
  N      -7.056419      0.349198     -0.158274
  C      -6.809399     -0.740112      0.629341
  C      -7.773525     -1.777504      0.685077
  C      -7.556727     -2.884111      1.477987
  C      -6.367627     -3.002441      2.234770
  C      -5.412437     -2.006902      2.198742
  C      -5.612148     -0.847733      1.406319
  C      -4.179622      6.057660      5.300537
  C      -2.970895      6.796852      4.670418
  C      -2.568641      6.170096      3.365930
  N      -3.400083      6.373415      2.349830
  C      -3.120682      5.757349      1.174047
  N      -2.098040      4.969767      0.899087
  C      -1.216825      4.760563      1.920213
  C      -0.092398      3.927191      1.694145
  C       0.813774      3.693112      2.706501
  C       0.638972      4.288765      3.978170
  C      -0.445181      5.106057      4.223425
  C      -1.404965      5.354558      3.209342
  C      -7.084341      1.583209      5.269037
  C      -7.068295      0.334341      4.363308
  C      -8.415851     -0.038543      3.826509
  N      -8.948947      0.812473      2.955031
  C     -10.143363      0.482929      2.403814
  N     -10.854281     -0.609840      2.611689
  C     -10.337485     -1.493122      3.517241
  C     -11.045241     -2.690889      3.787982
  C     -10.549082     -3.599278      4.699297
  C      -9.332550     -3.346954      5.376674
  C      -8.620406     -2.191902      5.126529
  C      -9.099367     -1.241152      4.189920
  H      -3.424705      2.424056      1.878752
  H      -1.808013      1.750629      2.158434
  H      -3.509628     -0.325208      3.016883
  H      -2.664750     -0.264707      1.479150
  H      -6.309049      2.167281     -0.773113
  H      -8.685064     -1.660111      0.097748
  H      -8.310306     -3.671672      1.532490
  H      -6.211300     -3.885665      2.856211
  H      -4.501443     -2.111532      2.788619
  H      -4.984825      6.032733      4.556017
  H      -4.525178      6.658371      6.164194
  H      -3.294287      7.827945      4.463171
  H      -2.135632      6.846560      5.380217
  H      -3.835685      5.938557      0.365678
  H       0.022811      3.485620      0.703278
  H       1.677777      3.050399      2.527848
  H       1.371986      4.105117      4.765588
  H      -0.558317      5.571016      5.202500
  H      -7.753580      1.416448      6.133409
  H      -7.482472      2.424887      4.688988
  H      -6.430065      0.585034      3.505410
  H      -6.597688     -0.504164      4.892318
  H     -10.548171      1.208468      1.691177
  H     -11.983102     -2.861234      3.257276
  H     -11.097711     -4.520248      4.904749
  H      -8.957003     -4.073742      6.098839
  H      -7.681702     -2.011579      5.650729
  N      -5.351819      3.591587      3.464684
87
Coordinates from ORCA-job orca E -6085.287883498667
  N      -2.974420      2.001998      3.876821
  Mo     -4.436643      3.035981      4.745844
  N      -5.736404      1.892153      5.725266
  C      -5.380764      1.209716      6.967496
  C      -3.874939      0.980419      7.077885
  N      -3.142425      2.181703      6.669555
  C      -1.827634      1.930162      6.073720
  C      -1.969101      1.314504      4.683295
  C      -3.187540      3.283973      7.633333
  C      -3.057433      4.627375      6.918992
  N      -3.904175      4.693580      5.730581
  H      -0.985106      1.379399      4.181379
  H      -2.197784      0.231894      4.765054
  H      -1.321204      2.900571      5.971915
  H      -1.193864      1.286928      6.716675
  H      -3.343602      5.426362      7.628984
  H      -1.995375      4.812760      6.666508
  H      -4.167055      3.241663      8.130523
  H      -2.409006      3.186148      8.416339
  H      -5.879550      0.225065      7.021158
  H      -5.751482      1.786454      7.838708
  H      -3.592253      0.175016      6.385015
  H      -3.603218      0.653580      8.101569
  C      -2.867071      1.681260      2.455883
  C      -3.400149      0.272635      2.095309
  C      -4.703735      0.259452      1.332133
  N      -4.970390      1.299150      0.555487
  C      -6.133526      1.285787     -0.146554
  N      -7.058960      0.347782     -0.154414
  C      -6.809709     -0.741162      0.632928
  C      -7.773329     -1.778927      0.691171
  C      -7.554353     -2.885200      1.483912
  C      -6.363474     -3.002883      2.238044
  C      -5.408731     -2.007015      2.199550
  C      -5.610616     -0.848125      1.407246
  C      -4.180553      6.056794      5.299328
  C      -2.971493      6.796855      4.670852
  C      -2.567065      6.170411      3.366928
  N      -3.397585      6.372476      2.349846
  C      -3.116140      5.756456      1.174516
  N      -2.092656      4.969473      0.901085
  C      -1.212347      4.761477      1.923277
  C      -0.087131      3.928756      1.698889
  C       0.818299      3.696137      2.712268
  C       0.641918      4.292630      3.983300
  C      -0.443113      5.109256      4.226957
  C      -1.402235      5.356158      3.211828
  C      -7.085830      1.584173      5.267151
  C      -7.071529      0.335498      4.361240
  C      -8.420156     -0.037276      3.826919
  N      -8.955390      0.814359      2.957406
  C     -10.150486      0.484544      2.407794
  N     -10.860284     -0.608922      2.615745
  C     -10.341527     -1.492618      3.519803
  C     -11.048292     -2.690908      3.790808
  C     -10.550181     -3.599809      4.700534
  C      -9.332547     -3.347500      5.375943
  C      -8.621340     -2.191944      5.125470
  C      -9.102370     -1.240592      4.190545
  H      -3.424210      2.425287      1.875727
  H      -1.807009      1.753265      2.155913
  H      -3.501903     -0.327082      3.010205
  H      -2.661969     -0.259804      1.469877
  H      -6.313575      2.165827     -0.771785
  H      -8.686223     -1.661985      0.105849
  H      -8.307591     -3.672947      1.540472
  H      -6.205383     -3.885891      2.859347
  H      -4.496328     -2.111265      2.787320
  H      -4.984973      6.032082      4.553952
  H      -4.527061      6.657045      6.162929
  H      -3.295496      7.827704      4.463346
  H      -2.137128      6.846922      5.381669
  H      -3.830426      5.936708      0.365297
  H       0.029367      3.486592      0.708436
  H       1.682937      3.053923      2.534880
  H       1.374402      4.110259      4.771505
  H      -0.557602      5.574772      5.205604
  H      -7.754526      1.417870      6.132007
  H      -7.483636      2.426269      4.687488
  H      -6.434701      0.585870      3.502223
  H      -6.600342     -0.503234      4.889368
  H     -10.556948      1.210374      1.696393
  H     -11.986948     -2.861218      3.261496
  H     -11.098080     -4.521153      4.906244
  H      -8.955385     -4.074721      6.096828
  H      -7.681666     -2.011816      5.647986
  N      -5.351548      3.591509      3.461728
87
Coordinates from ORCA-job orca E -6085.287884868286
  N      -2.975428      2.001713      3.870667
  Mo     -4.437607      3.035049      4.740555
  N      -5.738176      1.891836      5.719786
  C      -5.382549      1.207682      6.961071
  C      -3.876850      0.977495      7.071031
  N      -3.143875      2.178868      6.663797
  C      -1.829106      1.927612      6.067823
  C      -1.970820      1.312821      4.677034
  C      -3.188986      3.280302      7.628568
  C      -3.058489      4.624226      6.915377
  N      -3.905445      4.691761      5.727136
  H      -0.986693      1.376674      4.175293
  H      -2.200658      0.230476      4.758576
  H      -1.322585      2.898034      5.966648
  H      -1.195370      1.283763      6.710207
  H      -3.344270      5.422670      7.626159
  H      -1.996477      4.809577      6.662821
  H      -4.168718      3.237800      8.125323
  H      -2.410904      3.181435      8.411885
  H      -5.881914      0.223240      7.013447
  H      -5.752922      1.783514      7.833045
  H      -3.594711      0.172638      6.377300
  H      -3.605145      0.649553      8.094351
  C      -2.865626      1.684152      2.449255
  C      -3.393466      0.274482      2.084730
  C      -4.702093      0.258464      1.330410
  N      -4.974597      1.297302      0.554489
  C      -6.141468      1.281871     -0.141087
  N      -7.065503      0.342344     -0.143370
  C      -6.810294     -0.745662      0.643244
  C      -7.771988     -1.784925      0.707222
  C      -7.547228     -2.890261      1.499619
  C      -6.352277     -3.005549      2.247697
  C      -5.399274     -2.008252      2.203536
  C      -5.606953     -0.850239      1.411425
  C      -4.181774      6.055395      5.297401
  C      -2.972015      6.796958      4.671916
  C      -2.563881      6.170959      3.368971
  N      -3.392902      6.370802      2.350271
  C      -3.108305      5.754439      1.175874
  N      -2.083127      4.968851      0.904890
  C      -1.204228      4.763150      1.928818
  C      -0.077501      3.931786      1.707162
  C       0.826684      3.701620      2.722237
  C       0.647523      4.299363      3.992270
  C      -0.439096      5.114667      4.233298
  C      -1.397149      5.358843      3.216440
  C      -7.089092      1.587194      5.263709
  C      -7.078755      0.339494      4.356575
  C      -8.429530     -0.032721      3.827167
  N      -8.969208      0.820870      2.962384
  C     -10.165804      0.491028      2.416049
  N     -10.873236     -0.604125      2.623105
  C     -10.350086     -1.489688      3.522850
  C     -11.054265     -2.689754      3.792683
  C     -10.551716     -3.600744      4.697868
  C      -9.332062     -3.348783      5.369717
  C      -8.623312     -2.191487      5.120260
  C      -9.108906     -1.237946      4.189977
  H      -3.424000      2.427715      1.869728
  H      -1.805265      1.759556      2.150934
  H      -3.484602     -0.331020      2.996823
  H      -2.656455     -0.249175      1.450609
  H      -6.326348      2.161175     -0.765931
  H      -8.688092     -1.669696      0.126569
  H      -8.299083     -3.678983      1.560921
  H      -6.189585     -3.887894      2.868755
  H      -4.483653     -2.110877      2.786569
  H      -4.984921      6.031375      4.550640
  H      -4.529825      6.654505      6.161178
  H      -3.296750      7.827483      4.463984
  H      -2.139296      6.847516      5.384605
  H      -3.821306      5.933171      0.365185
  H       0.041294      3.488803      0.717345
  H       1.692500      3.060422      2.546914
  H       1.379118      4.119159      4.781793
  H      -0.555861      5.581175      5.211188
  H      -7.756710      1.421488      6.129474
  H      -7.486090      2.430697      4.685537
  H      -6.444947      0.589933      3.495363
  H      -6.605999     -0.499864      4.882297
  H     -10.576031      1.218453      1.708447
  H     -11.994492     -2.859721      3.266053
  H     -11.097596     -4.523485      4.902676
  H      -8.951379     -4.077628      6.087105
  H      -7.681898     -2.011899      5.639792
  N      -5.351521      3.592188      3.456535
87
Coordinates from ORCA-job orca E -6085.287900344681
  N      -2.981424      2.000764      3.840253
  Mo     -4.443296      3.030711      4.715045
  N      -5.747704      1.890318      5.693083
  C      -5.391921      1.196358      6.928837
  C      -3.886786      0.961827      7.035936
  N      -3.151775      2.164104      6.635196
  C      -1.837025      1.914941      6.038495
  C      -1.979683      1.305341      4.645555
  C      -3.197058      3.260781      7.605473
  C      -3.064322      4.607691      6.898815
  N      -3.911352      4.682407      5.710829
  H      -0.995004      1.365498      4.144663
  H      -2.214075      0.224005      4.725083
  H      -1.330242      2.885583      5.941004
  H      -1.203348      1.267935      6.677812
  H      -3.348775      5.403072      7.613642
  H      -2.002337      4.792952      6.646750
  H      -4.177832      3.217071      8.100080
  H      -2.421096      3.156499      8.390166
  H      -5.894009      0.212873      6.974052
  H      -5.760384      1.766750      7.805245
  H      -3.607414      0.160497      6.337014
  H      -3.614867      0.627301      8.057019
  C      -2.859314      1.699995      2.416420
  C      -3.360098      0.285489      2.031756
  C      -4.693473      0.252779      1.323411
  N      -4.997445      1.286365      0.551458
  C      -6.182902      1.258302     -0.110573
  N      -7.097654      0.309613     -0.084319
  C      -6.810542     -0.772673      0.698642
  C      -7.760486     -1.820649      0.792404
  C      -7.504882     -2.920081      1.583529
  C      -6.289693     -3.020893      2.300576
  C      -5.347348     -2.015230      2.226901
  C      -5.585971     -0.862809      1.435225
  C      -4.186674      6.048407      5.288965
  C      -2.973046      6.796689      4.678541
  C      -2.547804      6.173927      3.379660
  N      -3.369328      6.365437      2.353491
  C      -3.070043      5.749094      1.182722
  N      -2.037715      4.969382      0.922535
  C      -1.165897      4.772442      1.954444
  C      -0.032566      3.947152      1.744672
  C       0.865440      3.726613      2.767443
  C       0.673377      4.328599      4.033494
  C      -0.420209      5.137906      4.263114
  C      -1.372872      5.371229      3.238407
  C      -7.105945      1.602805      5.247087
  C      -7.115498      0.361524      4.331927
  C      -8.476592     -0.007462      3.826827
  N      -9.037665      0.856051      2.986025
  C     -10.241969      0.526865      2.456485
  N     -10.938117     -0.576397      2.658414
  C     -10.393469     -1.471777      3.535641
  C     -11.085001     -2.680629      3.798675
  C     -10.560684     -3.602351      4.680360
  C      -9.331097     -3.352585      5.334533
  C      -8.634365     -2.186687      5.091062
  C      -9.142363     -1.221918      4.184798
  H      -3.424831      2.440915      1.840564
  H      -1.797874      1.793595      2.126177
  H      -3.396043     -0.348242      2.927822
  H      -2.631202     -0.192603      1.353927
  H      -6.394000      2.133510     -0.732804
  H      -8.692750     -1.715855      0.235880
  H      -8.248154     -3.714659      1.669428
  H      -6.102554     -3.898916      2.920889
  H      -4.415794     -2.107732      2.785892
  H      -4.983619      6.028545      4.535509
  H      -4.541998      6.641565      6.153922
  H      -3.300215      7.826193      4.469508
  H      -2.148332      6.848328      5.400308
  H      -3.777048      5.921686      0.365479
  H       0.096924      3.501668      0.757313
  H       1.736399      3.089996      2.601107
  H       1.400485      4.157029      4.829035
  H      -0.547390      5.607871      5.237987
  H      -7.767666      1.438369      6.117467
  H      -7.499386      2.454183      4.678108
  H      -6.497376      0.614638      3.460254
  H      -6.634245     -0.481550      4.843775
  H     -10.670363      1.262487      1.768377
  H     -12.033022     -2.848598      3.285553
  H     -11.096687     -4.532007      4.879915
  H      -8.933092     -4.089883      6.033662
  H      -7.684487     -2.009855      5.595821
  N      -5.353045      3.596728      3.432372
87
Coordinates from ORCA-job orca E -6085.287983037861
  N      -2.980589      1.995226      3.803456
  Mo     -4.446669      3.015185      4.684360
  N      -5.752453      1.872894      5.658340
  C      -5.395005      1.165649      6.885894
  C      -3.889734      0.930782      6.989409
  N      -3.155819      2.137379      6.599709
  C      -1.839681      1.895753      6.003274
  C      -1.980142      1.294489      4.606729
  C      -3.204862      3.226436      7.578327
  C      -3.074442      4.578790      6.881924
  N      -3.920953      4.660364      5.694021
  H      -0.994674      1.355562      4.107774
  H      -2.215446      0.213222      4.681285
  H      -1.335431      2.868383      5.912410
  H      -1.204961      1.246084      6.638913
  H      -3.361202      5.368024      7.602675
  H      -2.013002      4.768552      6.631208
  H      -4.186177      3.176960      8.071281
  H      -2.429986      3.117556      8.363469
  H      -5.897170      0.181632      6.920622
  H      -5.763078      1.726537      7.768651
  H      -3.610555      0.136448      6.282494
  H      -3.616896      0.586668      8.007017
  C      -2.840760      1.719679      2.376372
  C      -3.302819      0.300224      1.962781
  C      -4.666353      0.241276      1.317275
  N      -5.013717      1.266936      0.552283
  C      -6.222110      1.219997     -0.064365
  N      -7.120870      0.257522     -0.001745
  C      -6.790272     -0.815781      0.775850
  C      -7.721701     -1.876111      0.908124
  C      -7.424662     -2.966088      1.697720
  C      -6.185318     -3.044652      2.375083
  C      -5.259945     -2.026622      2.263416
  C      -5.539561     -0.884096      1.470760
  C      -4.202425      6.028628      5.284166
  C      -2.989345      6.790329      4.689550
  C      -2.545483      6.174133      3.393877
  N      -3.362615      6.352363      2.361991
  C      -3.047435      5.737745      1.194562
  N      -2.002003      4.973027      0.942320
  C      -1.133802      4.790905      1.980157
  C       0.012636      3.981716      1.779232
  C       0.907059      3.775628      2.808223
  C       0.698119      4.376555      4.072105
  C      -0.408577      5.170197      4.293299
  C      -1.357964      5.388335      3.261866
  C      -7.120039      1.608464      5.225611
  C      -7.157697      0.383224      4.290050
  C      -8.532552      0.027394      3.813714
  N      -9.109760      0.904513      2.998405
  C     -10.327006      0.586783      2.492257
  N     -11.021991     -0.517241      2.694067
  C     -10.461285     -1.425813      3.547600
  C     -11.151461     -2.635448      3.810528
  C     -10.611971     -3.569581      4.669808
  C      -9.367597     -3.332234      5.300083
  C      -8.671618     -2.166041      5.055555
  C      -9.195378     -1.188526      4.172394
  H      -3.418496      2.456030      1.806888
  H      -1.779103      1.841088      2.096492
  H      -3.261272     -0.368947      2.831831
  H      -2.590334     -0.113201      1.227524
  H      -6.469205      2.089431     -0.681372
  H      -8.673712     -1.787435      0.382896
  H      -8.153926     -3.769627      1.814902
  H      -5.965484     -3.915468      2.994888
  H      -4.309200     -2.103224      2.791667
  H      -4.993756      6.010882      4.524834
  H      -4.567436      6.611261      6.152256
  H      -3.323333      7.817737      4.480972
  H      -2.172558      6.846091      5.419861
  H      -3.752152      5.898029      0.372801
  H       0.155398      3.537008      0.793324
  H       1.788181      3.151440      2.648462
  H       1.422406      4.216911      4.872658
  H      -0.549608      5.639342      5.266617
  H      -7.771445      1.437553      6.102402
  H      -7.511770      2.474042      4.677228
  H      -6.559526      0.647442      3.407541
  H      -6.667767     -0.469691      4.776825
  H     -10.768458      1.333642      1.824765
  H     -12.111079     -2.793593      3.316173
  H     -11.147358     -4.499454      4.870132
  H      -8.957478     -4.079340      5.981578
  H      -7.709883     -1.999248      5.540799
  N      -5.353445      3.592592      3.404889
87
Coordinates from ORCA-job orca E -6085.288001777148
  N      -2.978424      1.996674      3.803589
  Mo     -4.446346      3.012026      4.687246
  N      -5.750014      1.866332      5.659874
  C      -5.391298      1.156677      6.885516
  C      -3.885608      0.923936      6.987695
  N      -3.153863      2.132658      6.600436
  C      -1.837215      1.894871      6.003471
  C      -1.975830      1.297079      4.605153
  C      -3.204875      3.219798      7.581085
  C      -3.075704      4.573581      6.886998
  N      -3.921505      4.656170      5.698654
  H      -0.990371      1.362873      4.106670
  H      -2.207640      0.214821      4.676492
  H      -1.334824      2.868702      5.915497
  H      -1.201391      1.244882      6.637686
  H      -3.363594      5.361474      7.608720
  H      -2.014201      4.764452      6.637323
  H      -4.186264      3.167989      8.073633
  H      -2.429846      3.110852      8.366081
  H      -5.891927      0.171791      6.918494
  H      -5.759636      1.715093      7.769746
  H      -3.605287      0.131584      6.279004
  H      -3.611908      0.578066      8.004487
  C      -2.839208      1.725339      2.375457
  C      -3.293052      0.304376      1.958234
  C      -4.657713      0.237977      1.315793
  N      -5.012655      1.261284      0.551130
  C      -6.223218      1.207878     -0.060730
  N      -7.117746      0.241802      0.007243
  C      -6.779613     -0.828562      0.785773
  C      -7.707068     -1.891211      0.926173
  C      -7.402662     -2.977890      1.717574
  C      -6.159386     -3.050756      2.388465
  C      -5.237821     -2.030056      2.269139
  C      -5.525176     -0.890888      1.474389
  C      -4.204143      6.024736      5.290348
  C      -2.992667      6.787480      4.693649
  C      -2.552294      6.174351      3.395266
  N      -3.371415      6.356545      2.365606
  C      -3.058514      5.746161      1.195317
  N      -2.013376      4.982654      0.938145
  C      -1.143035      4.796908      1.973455
  C       0.003757      3.989575      1.766876
  C       0.900035      3.779450      2.793381
  C       0.692795      4.374621      4.060255
  C      -0.413965      5.166714      4.286843
  C      -1.365185      5.388831      3.258093
  C      -7.117913      1.603137      5.227975
  C      -7.157580      0.379741      4.290240
  C      -8.532775      0.031963      3.809058
  N      -9.101604      0.910972      2.989837
  C     -10.319351      0.599940      2.480579
  N     -11.021775     -0.499455      2.682050
  C     -10.469448     -1.409971      3.538919
  C     -11.166741     -2.615799      3.800589
  C     -10.635359     -3.551510      4.663201
  C      -9.392971     -3.319161      5.299254
  C      -8.689964     -2.157087      5.055687
  C      -9.204637     -1.178752      4.168063
  H      -3.422831      2.459666      1.809376
  H      -1.779116      1.854284      2.093289
  H      -3.244353     -0.368064      2.824327
  H      -2.579642     -0.102185      1.220043
  H      -6.476883      2.075657     -0.677415
  H      -8.662075     -1.807001      0.405731
  H      -8.129051     -3.783194      1.840980
  H      -5.933625     -3.918811      3.010028
  H      -4.284306     -2.101442      2.793209
  H      -4.997119      6.007258      4.532732
  H      -4.567616      6.606354      6.159754
  H      -3.327500      7.815179      4.487853
  H      -2.173897      6.842402      5.421874
  H      -3.766008      5.907646      0.376183
  H       0.145022      3.549218      0.778804
  H       1.781330      3.156614      2.629339
  H       1.418521      4.211759      4.858867
  H      -0.553129      5.631463      5.262596
  H      -7.768427      1.431061      6.105288
  H      -7.509825      2.469761      4.681432
  H      -6.555673      0.643883      3.410349
  H      -6.673033     -0.476497      4.776376
  H     -10.753675      1.348384      1.810172
  H     -12.124877     -2.770145      3.302183
  H     -11.175638     -4.478837      4.861709
  H      -8.989490     -4.067390      5.983478
  H      -7.729369     -1.994199      5.544526
  N      -5.355707      3.590665      3.410089
87
Coordinates from ORCA-job orca E -6085.288216828126
  N      -2.973702      1.998885      3.764854
  Mo     -4.451887      2.990690      4.661255
  N      -5.753326      1.832090      5.620976
  C      -5.391890      1.100347      6.832144
  C      -3.885344      0.872003      6.928807
  N      -3.159526      2.091196      6.563651
  C      -1.839024      1.872538      5.967834
  C      -1.967446      1.296149      4.559629
  C      -3.221049      3.163316      7.560072
  C      -3.094461      4.527525      6.885685
  N      -3.933953      4.623037      5.693801
  H      -0.980366      1.378209      4.066656
  H      -2.189698      0.211036      4.613870
  H      -1.344170      2.851599      5.897888
  H      -1.200392      1.217755      6.594335
  H      -3.389186      5.304533      7.616307
  H      -2.032274      4.725024      6.644219
  H      -4.204240      3.099236      8.047428
  H      -2.448375      3.047565      8.346471
  H      -5.889180      0.113131      6.847920
  H      -5.761189      1.641294      7.726904
  H      -3.601306      0.093910      6.205948
  H      -3.610254      0.509153      7.939308
  C      -2.819633      1.765930      2.331122
  C      -3.213776      0.339212      1.877062
  C      -4.604724      0.220512      1.303382
  N      -5.024581      1.223973      0.544800
  C      -6.260502      1.128550     -0.007236
  N      -7.124144      0.139929      0.117386
  C      -6.721298     -0.907135      0.896891
  C      -7.616390     -1.985487      1.106845
  C      -7.248916     -3.047205      1.905549
  C      -5.971887     -3.078697      2.513687
  C      -5.080613     -2.040771      2.327134
  C      -5.432386     -0.927011      1.522088
  C      -4.219635      5.995976      5.302109
  C      -3.008711      6.770917      4.719403
  C      -2.560139      6.177062      3.414661
  N      -3.376706      6.368058      2.384557
  C      -3.054523      5.777364      1.206681
  N      -2.001228      5.027707      0.941936
  C      -1.132693      4.834811      1.977285
  C       0.023729      4.043416      1.761937
  C       0.917856      3.825107      2.788483
  C       0.699094      4.396801      4.064152
  C      -0.416745      5.173725      4.299256
  C      -1.365983      5.403387      3.270558
  C      -7.130844      1.597073      5.204202
  C      -7.206386      0.393697      4.243724
  C      -8.596700      0.079944      3.783065
  N      -9.164301      0.978025      2.983790
  C     -10.397324      0.694616      2.495099
  N     -11.114685     -0.395243      2.695998
  C     -10.563206     -1.324839      3.532696
  C     -11.273214     -2.524069      3.790286
  C     -10.742226     -3.477095      4.634023
  C      -9.489315     -3.268274      5.257390
  C      -8.773099     -2.114238      5.015633
  C      -9.285283     -1.120435      4.143923
  H      -3.432002      2.489520      1.781824
  H      -1.765629      1.942962      2.052331
  H      -3.072480     -0.366501      2.704857
  H      -2.520015      0.010684      1.083460
  H      -6.568633      1.981125     -0.620319
  H      -8.598195     -1.932664      0.634294
  H      -7.951273     -3.863829      2.084098
  H      -5.695784     -3.926847      3.142480
  H      -4.101383     -2.078337      2.805548
  H      -5.009946      5.985374      4.541637
  H      -4.588145      6.564467      6.178039
  H      -3.347675      7.799475      4.524905
  H      -2.193294      6.821436      5.451851
  H      -3.763500      5.940123      0.389087
  H       0.173792      3.621329      0.767205
  H       1.806358      3.214435      2.617736
  H       1.423178      4.227952      4.863028
  H      -0.563565      5.620556      5.282389
  H      -7.769331      1.417893      6.089175
  H      -7.519479      2.479740      4.681756
  H      -6.615895      0.667427      3.359083
  H      -6.728183     -0.480304      4.703038
  H     -10.830293      1.459137      1.842110
  H     -12.239982     -2.660205      3.303401
  H     -11.290810     -4.400251      4.827310
  H      -9.086727     -4.029905      5.927227
  H      -7.802671     -1.970164      5.490759
  N      -5.364091      3.587063      3.394220
87
Coordinates from ORCA-job orca E -6085.288411603028
  N      -2.974323      1.998441      3.732168
  Mo     -4.460538      2.972333      4.637422
  N      -5.762859      1.804265      5.583892
  C      -5.401653      1.052856      6.782517
  C      -3.894976      0.825792      6.875888
  N      -3.171764      2.052504      6.531385
  C      -1.847775      1.847622      5.938489
  C      -1.967213      1.290627      4.521763
  C      -3.241355      3.111381      7.541278
  C      -3.113995      4.484376      6.884568
  N      -3.946208      4.592971      5.688673
  H      -0.978207      1.385128      4.034810
  H      -2.183250      0.203727      4.560446
  H      -1.357222      2.829814      5.885055
  H      -1.208948      1.187222      6.558946
  H      -3.414536      5.252059      7.622566
  H      -2.050589      4.685978      6.651904
  H      -4.226541      3.038501      8.023219
  H      -2.471564      2.988248      8.329436
  H      -5.897653      0.064677      6.782636
  H      -5.771893      1.578946      7.685806
  H      -3.608550      0.060347      6.140594
  H      -3.620183      0.447048      7.880648
  C      -2.804465      1.802542      2.294499
  C      -3.150777      0.375802      1.805160
  C      -4.559458      0.212893      1.289704
  N      -5.030348      1.196453      0.534543
  C      -6.283398      1.065677      0.031613
  N      -7.119821      0.060687      0.203803
  C      -6.666190     -0.963200      0.986258
  C      -7.532806     -2.051407      1.254692
  C      -7.115993     -3.088312      2.061918
  C      -5.815708     -3.084259      2.619864
  C      -4.951008     -2.035177      2.376450
  C      -5.353206     -0.946813      1.560105
  C      -4.230529      5.970388      5.311302
  C      -3.017108      6.752600      4.743127
  C      -2.561927      6.177202      3.432169
  N      -3.374566      6.381209      2.401421
  C      -3.044202      5.811112      1.215689
  N      -1.985190      5.072232      0.943360
  C      -1.120230      4.867218      1.979206
  C       0.042974      4.087976      1.755337
  C       0.933245      3.856696      2.782269
  C       0.703865      4.403332      4.066985
  C      -0.418354      5.168557      4.310442
  C      -1.363652      5.411130      3.281284
  C      -7.147435      1.593487      5.178235
  C      -7.249737      0.408894      4.197434
  C      -8.650903      0.116868      3.756329
  N      -9.220878      1.024379      2.969341
  C     -10.465782      0.757091      2.501534
  N     -11.191620     -0.325878      2.709452
  C     -10.637368     -1.264400      3.534242
  C     -11.353999     -2.458388      3.797577
  C     -10.819997     -3.418129      4.631801
  C      -9.558720     -3.220847      5.241800
  C      -8.835257     -2.073285      4.992402
  C      -9.349003     -1.074506      4.127357
  H      -3.437358      2.518717      1.758898
  H      -1.755770      2.018259      2.023196
  H      -2.931412     -0.353594      2.593706
  H      -2.480976      0.114944      0.967128
  H      -6.634341      1.902815     -0.579746
  H      -8.533217     -2.025470      0.820451
  H      -7.797042     -3.912044      2.286382
  H      -5.500096     -3.912514      3.256631
  H      -3.954017     -2.043914      2.818339
  H      -5.017493      5.968130      4.547326
  H      -4.603195      6.527942      6.192463
  H      -3.355830      7.783355      4.560057
  H      -2.205177      6.795084      5.480071
  H      -3.752522      5.980025      0.398791
  H       0.201074      3.685228      0.753854
  H       1.826826      3.255369      2.605026
  H       1.424858      4.224378      4.866471
  H      -0.572523      5.596103      5.301137
  H      -7.776724      1.406200      6.068334
  H      -7.533145      2.489702      4.677295
  H      -6.670914      0.695156      3.309111
  H      -6.773034     -0.477881      4.632548
  H     -10.900766      1.529689      1.859428
  H     -12.327876     -2.585662      3.322626
  H     -11.372619     -4.337855      4.828045
  H      -9.154322     -3.987572      5.904720
  H      -7.857100     -1.938317      5.454209
  N      -5.372947      3.586249      3.378738
87
Coordinates from ORCA-job orca E -6085.288426788438
  N      -2.965036      1.986542      3.739647
  Mo     -4.455190      2.958032      4.642088
  N      -5.756982      1.791163      5.590400
  C      -5.396030      1.042526      6.790607
  C      -3.889322      0.816480      6.884979
  N      -3.165977      2.042526      6.538359
  C      -1.841690      1.835815      5.946886
  C      -1.960481      1.277367      4.530926
  C      -3.235207      3.103936      7.545672
  C      -3.110038      4.475635      6.885565
  N      -3.945186      4.580793      5.691536
  H      -0.970660      1.369510      4.045176
  H      -2.178580      0.190952      4.570520
  H      -1.350332      2.817591      5.892766
  H      -1.204059      1.175758      6.568889
  H      -3.409667      5.244617      7.622512
  H      -2.047214      4.677708      6.650042
  H      -4.219581      3.031500      8.029251
  H      -2.464048      2.983556      8.332904
  H      -5.891384      0.053960      6.792823
  H      -5.766829      1.570259      7.692754
  H      -3.602278      0.049736      6.151324
  H      -3.614874      0.439698      7.890582
  C      -2.786824      1.797682      2.302238
  C      -3.125973      0.372760      1.803255
  C      -4.537278      0.207469      1.296372
  N      -5.008569      1.188068      0.537525
  C      -6.263448      1.057492      0.039462
  N      -7.101242      0.055017      0.218768
  C      -6.647468     -0.965757      1.005117
  C      -7.515877     -2.050450      1.281169
  C      -7.099918     -3.083698      2.093488
  C      -5.798352     -3.079590      2.648315
  C      -4.931183     -2.034496      2.396559
  C      -5.332724     -0.949164      1.575676
  C      -4.238801      5.956691      5.315776
  C      -3.033095      6.744867      4.740169
  C      -2.583763      6.172474      3.425998
  N      -3.405257      6.371432      2.401311
  C      -3.079575      5.804125      1.213024
  N      -2.014887      5.076910      0.931410
  C      -1.141217      4.877185      1.960972
  C       0.027767      4.109492      1.727454
  C       0.924799      3.880523      2.749011
  C       0.696010      4.416995      4.038176
  C      -0.431256      5.171694      4.290840
  C      -1.382233      5.413457      3.266703
  C      -7.143080      1.584245      5.187562
  C      -7.250467      0.405383      4.200398
  C      -8.652715      0.126435      3.755202
  N      -9.212716      1.041182      2.969584
  C     -10.458638      0.786097      2.497878
  N     -11.193229     -0.292407      2.698287
  C     -10.648527     -1.238987      3.520276
  C     -11.372042     -2.431438      3.771426
  C     -10.846313     -3.399887      4.600828
  C      -9.588239     -3.212193      5.220355
  C      -8.858375     -2.066143      4.983248
  C      -9.361814     -1.060207      4.120378
  H      -3.419427      2.514231      1.766750
  H      -1.737448      2.018086      2.037392
  H      -2.895325     -0.362543      2.582605
  H      -2.460589      0.125231      0.957620
  H      -6.613894      1.891490     -0.576454
  H      -8.517533     -2.024091      0.849785
  H      -7.782832     -3.904013      2.324949
  H      -5.483073     -3.905221      3.288628
  H      -3.933054     -2.043835      2.835461
  H      -5.030437      5.950273      4.556657
  H      -4.609148      6.512052      6.199253
  H      -3.377595      7.774184      4.559617
  H      -2.216650      6.790962      5.471819
  H      -3.796075      5.966682      0.401923
  H       0.184286      3.712783      0.723327
  H       1.822739      3.287991      2.564387
  H       1.421429      4.238454      4.833723
  H      -0.585639      5.590749      5.285108
  H      -7.769888      1.393399      6.078617
  H      -7.529414      2.483528      4.692491
  H      -6.668446      0.694128      3.314803
  H      -6.780199     -0.487068      4.631037
  H     -10.885398      1.565273      1.858184
  H     -12.343657     -2.551323      3.289997
  H     -11.402722     -4.319706      4.785175
  H      -9.191230     -3.985246      5.880392
  H      -7.882169     -1.938582      5.451215
  N      -5.368450      3.570421      3.383169
87
Coordinates from ORCA-job orca E -6085.288444752357
  N      -2.964333      1.978921      3.739724
  Mo     -4.455668      2.946966      4.645369
  N      -5.754520      1.779831      5.596496
  C      -5.390727      1.030426      6.795205
  C      -3.883655      0.805256      6.885447
  N      -3.161492      2.031840      6.538342
  C      -1.838010      1.825535      5.944809
  C      -1.958814      1.268617      4.528553
  C      -3.228843      3.092839      7.546070
  C      -3.107143      4.465095      6.886278
  N      -3.944823      4.569311      5.694112
  H      -0.969542      1.362083      4.041800
  H      -2.176471      0.182093      4.566778
  H      -1.346661      2.807408      5.890967
  H      -1.199719      1.165063      6.565725
  H      -3.406694      5.233176      7.624126
  H      -2.044989      4.668781      6.648784
  H      -4.211411      3.019096      8.033066
  H      -2.454615      2.973534      8.330463
  H      -5.885150      0.041394      6.797717
  H      -5.759858      1.556994      7.698744
  H      -3.598062      0.039747      6.149957
  H      -3.606471      0.427067      7.889807
  C      -2.779756      1.803437      2.301518
  C      -3.107307      0.381622      1.787075
  C      -4.521676      0.209374      1.291949
  N      -4.997384      1.184357      0.528456
  C      -6.253639      1.048320      0.035508
  N      -7.088546      0.045109      0.222917
  C      -6.630725     -0.969411      1.014981
  C      -7.496213     -2.054058      1.299278
  C      -7.077290     -3.080460      2.118762
  C      -5.775293     -3.069164      2.672326
  C      -4.910145     -2.024594      2.411433
  C      -5.314755     -0.946066      1.583040
  C      -4.245109      5.944877      5.321657
  C      -3.045434      6.737371      4.740365
  C      -2.599428      6.164927      3.425137
  N      -3.428775      6.354405      2.404971
  C      -3.105941      5.785857      1.216607
  N      -2.035040      5.069702      0.929738
  C      -1.153353      4.880580      1.954428
  C       0.022357      4.124778      1.715522
  C       0.925270      3.903043      2.733525
  C       0.695664      4.434921      4.024536
  C      -0.437465      5.179001      4.282125
  C      -1.393448      5.414443      3.261282
  C      -7.141468      1.573765      5.196393
  C      -7.251370      0.396429      4.207708
  C      -8.653097      0.129369      3.754981
  N      -9.198019      1.045014      2.959844
  C     -10.442559      0.799183      2.479855
  N     -11.187665     -0.272597      2.677945
  C     -10.657599     -1.220833      3.507625
  C     -11.390929     -2.408174      3.754772
  C     -10.879640     -3.377226      4.592501
  C      -9.627666     -3.194866      5.225915
  C      -8.888341     -2.054139      4.992878
  C      -9.375983     -1.048750      4.120316
  H      -3.415256      2.520383      1.769930
  H      -1.730970      2.032958      2.042497
  H      -2.858365     -0.363246      2.551576
  H      -2.448898      0.156227      0.929918
  H      -6.607813      1.878115     -0.583986
  H      -8.498467     -2.032981      0.868986
  H      -7.758375     -3.900319      2.356982
  H      -5.457285     -3.889475      3.318149
  H      -3.911275     -2.028982      2.848768
  H      -5.040759      5.936282      4.566789
  H      -4.612824      6.497441      6.207940
  H      -3.394827      7.765044      4.559473
  H      -2.226127      6.788683      5.468496
  H      -3.831375      5.935563      0.410925
  H       0.178598      3.730148      0.710537
  H       1.828177      3.319408      2.544891
  H       1.425010      4.260981      4.817493
  H      -0.592639      5.594548      5.277740
  H      -7.766210      1.381699      6.088724
  H      -7.529076      2.473762      4.703589
  H      -6.663058      0.683371      3.325604
  H      -6.789399     -0.499836      4.639269
  H     -10.857256      1.580576      1.834904
  H     -12.358275     -2.523790      3.263818
  H     -11.442713     -4.293906      4.772309
  H      -9.243174     -3.967685      5.893588
  H      -7.917195     -1.929774      5.472244
  N      -5.373740      3.561391      3.390687
87
Coordinates from ORCA-job orca E -6085.288466852013
  N      -2.970218      1.984791      3.734729
  Mo     -4.459844      2.958134      4.637001
  N      -5.763916      1.794848      5.586232
  C      -5.403829      1.045849      6.786511
  C      -3.897612      0.816343      6.879709
  N      -3.171692      2.040766      6.533092
  C      -1.847757      1.831300      5.941701
  C      -1.967783      1.272721      4.526052
  C      -3.238546      3.102318      7.540219
  C      -3.111352      4.473677      6.880105
  N      -3.945792      4.579996      5.685732
  H      -0.977583      1.362425      4.040570
  H      -2.188680      0.186893      4.565680
  H      -1.354655      2.812230      5.886927
  H      -1.211370      1.170441      6.564164
  H      -3.410403      5.243022      7.616906
  H      -2.048157      4.674382      6.645046
  H      -4.222621      3.031613      8.024646
  H      -2.466996      2.980900      8.326927
  H      -5.901306      0.058371      6.789312
  H      -5.772989      1.574564      7.688756
  H      -3.612942      0.049492      6.145285
  H      -3.623291      0.438143      7.884845
  C      -2.786192      1.803682      2.297035
  C      -3.119555      0.381551      1.787428
  C      -4.534368      0.212476      1.292267
  N      -5.013181      1.192514      0.537410
  C      -6.271710      1.059940      0.049064
  N      -7.106224      0.055941      0.234139
  C      -6.644911     -0.964117      1.016989
  C      -7.509480     -2.050172      1.298966
  C      -7.086457     -3.082118      2.109342
  C      -5.781482     -3.075191      2.655753
  C      -4.917453     -2.029135      2.397417
  C      -5.326098     -0.945131      1.578378
  C      -4.236331      5.956769      5.310447
  C      -3.028076      6.742694      4.737396
  C      -2.575755      6.168849      3.424856
  N      -3.395821      6.365246      2.398526
  C      -3.067423      5.796670      1.211660
  N      -2.000703      5.071317      0.932664
  C      -1.128516      4.874331      1.964019
  C       0.042327      4.108451      1.733590
  C       0.937223      3.881186      2.757426
  C       0.704389      4.417673      4.045894
  C      -0.424604      5.170727      4.295494
  C      -1.373127      5.411137      3.268820
  C      -7.151081      1.590598      5.185281
  C      -7.263420      0.409159      4.201824
  C      -8.667700      0.129959      3.763695
  N      -9.233096      1.046476      2.983957
  C     -10.479835      0.789602      2.515427
  N     -11.209160     -0.293330      2.711110
  C     -10.658235     -1.242632      3.525778
  C     -11.374332     -2.441249      3.768848
  C     -10.842020     -3.412506      4.590730
  C      -9.585167     -3.221194      5.211680
  C      -8.862423     -2.069073      4.982238
  C      -9.371848     -1.060764      4.125639
  H      -3.418587      2.521834      1.763358
  H      -1.736265      2.027717      2.037606
  H      -2.876098     -0.360669      2.556349
  H      -2.460515      0.148848      0.932765
  H      -6.628411      1.893691     -0.563604
  H      -8.514175     -2.025604      0.874527
  H      -7.766650     -3.902979      2.346528
  H      -5.460575     -3.899887      3.294502
  H      -3.916401     -2.036696      2.829658
  H      -5.026869      5.952286      4.550176
  H      -4.606773      6.512038      6.193923
  H      -3.370363      7.772438      4.554883
  H      -2.213622      6.788474      5.471312
  H      -3.783467      5.955968      0.399500
  H       0.201881      3.711558      0.730016
  H       1.836538      3.289996      2.575264
  H       1.427953      4.240180      4.843352
  H      -0.582249      5.590073      5.289111
  H      -7.776896      1.403079      6.077799
  H      -7.536156      2.489744      4.689062
  H      -6.685067      0.694595      3.312564
  H      -6.791735     -0.482205      4.633049
  H     -10.912126      1.571480      1.882787
  H     -12.345611     -2.563538      3.287354
  H     -11.392081     -4.337682      4.767492
  H      -9.183525     -3.996100      5.866723
  H      -7.887140     -1.938581      5.451399
  N      -5.372840      3.573594      3.379261
87
Coordinates from ORCA-job orca E -6085.288492152081
  N      -2.981512      1.991641      3.730525
  Mo     -4.468675      2.970355      4.630990
  N      -5.778191      1.812210      5.579233
  C      -5.421832      1.062336      6.780270
  C      -3.916678      0.827106      6.874943
  N      -3.186169      2.048822      6.528914
  C      -1.862315      1.834863      5.938963
  C      -1.982548      1.276147      4.523316
  C      -3.250982      3.110719      7.535691
  C      -3.116684      4.481246      6.875597
  N      -3.946636      4.590754      5.678324
  H      -0.991360      1.362512      4.039252
  H      -2.207196      0.191085      4.562723
  H      -1.366111      2.814175      5.883990
  H      -1.228597      1.172384      6.562444
  H      -3.414977      5.252133      7.611128
  H      -2.051978      4.677564      6.643942
  H      -4.236357      3.043975      8.018029
  H      -2.481691      2.986483      8.324208
  H      -5.922881      0.076712      6.782826
  H      -5.790122      1.592658      7.681867
  H      -3.634366      0.059192      6.140708
  H      -3.644654      0.447813      7.880310
  C      -2.796207      1.811217      2.292900
  C      -3.131592      0.390385      1.781509
  C      -4.547526      0.222176      1.288744
  N      -5.028890      1.203984      0.537846
  C      -6.288213      1.071341      0.051353
  N      -7.120935      0.065478      0.234311
  C      -6.656698     -0.956942      1.012448
  C      -7.518772     -2.045862      1.291017
  C      -7.092602     -3.080233      2.096680
  C      -5.786906     -3.072974      2.641243
  C      -4.925209     -2.024222      2.386017
  C      -5.337060     -0.937777      1.571863
  C      -4.223989      5.969258      5.299503
  C      -3.005094      6.745631      4.735534
  C      -2.547379      6.171895      3.424649
  N      -3.355929      6.381671      2.391793
  C      -3.021169      5.817653      1.204473
  N      -1.959900      5.082086      0.931706
  C      -1.099759      4.870331      1.970162
  C       0.065226      4.093612      1.746316
  C       0.950087      3.854632      2.776160
  C       0.712921      4.390117      4.064227
  C      -0.410848      5.152976      4.307642
  C      -1.349922      5.404556      3.274996
  C      -7.164468      1.607142      5.175719
  C      -7.275737      0.416483      4.203378
  C      -8.680710      0.124088      3.775548
  N      -9.263829      1.038603      3.006421
  C     -10.511677      0.769658      2.547355
  N     -11.225321     -0.323946      2.740847
  C     -10.656024     -1.271621      3.544506
  C     -11.354773     -2.481086      3.784058
  C     -10.804643     -3.450586      4.596162
  C      -9.546936     -3.246337      5.211209
  C      -8.840618     -2.083563      4.984385
  C      -9.367917     -1.076961      4.136573
  H      -3.426807      2.531186      1.759512
  H      -1.745513      2.033416      2.034920
  H      -2.887295     -0.353376      2.548670
  H      -2.473853      0.159056      0.925456
  H      -6.647374      1.907011     -0.557250
  H      -8.524064     -2.021581      0.868022
  H      -7.770950     -3.903202      2.332010
  H      -5.463646     -3.899527      3.276406
  H      -3.923425     -2.031854      2.816594
  H      -5.009003      5.970336      4.533493
  H      -4.596382      6.528068      6.179943
  H      -3.337523      7.778516      4.552614
  H      -2.195723      6.783342      5.475495
  H      -3.725404      5.992393      0.385297
  H       0.228960      3.698868      0.742561
  H       1.845052      3.255365      2.599047
  H       1.429105      4.204068      4.866393
  H      -0.571329      5.571929      5.300970
  H      -7.792783      1.427562      6.068180
  H      -7.546829      2.502621      4.671074
  H      -6.703434      0.695874      3.308143
  H      -6.796587     -0.467958      4.640428
  H     -10.959975      1.550333      1.924512
  H     -12.327541     -2.612822      3.308072
  H     -11.341299     -4.384114      4.769867
  H      -9.131264     -4.019831      5.859122
  H      -7.864408     -1.943366      5.448725
  N      -5.378183      3.589145      3.372328
87
Coordinates from ORCA-job orca E -6085.288508509189
  N      -2.976668      1.985782      3.732619
  Mo     -4.465215      2.961368      4.634778
  N      -5.771576      1.801354      5.584633
  C      -5.413038      1.052617      6.785682
  C      -3.907451      0.819437      6.878668
  N      -3.178645      2.041773      6.531057
  C      -1.855344      1.828233      5.939638
  C      -1.977257      1.269699      4.524110
  C      -3.242600      3.103940      7.537635
  C      -3.112291      4.474668      6.876940
  N      -3.945746      4.582332      5.682023
  H      -0.986512      1.355885      4.039056
  H      -2.202353      0.184745      4.563551
  H      -1.359292      2.807635      5.884343
  H      -1.220982      1.165745      6.562456
  H      -3.410015      5.245080      7.613156
  H      -2.048494      4.672703      6.642404
  H      -4.226602      3.035734      8.022565
  H      -2.470937      2.981243      8.324060
  H      -5.912611      0.066259      6.789316
  H      -5.781022      1.582873      7.687455
  H      -3.625088      0.051489      6.144465
  H      -3.633689      0.440977      7.883874
  C      -2.788779      1.810783      2.294793
  C      -3.119285      0.390840      1.777929
  C      -4.536467      0.220096      1.290082
  N      -5.018391      1.198852      0.535411
  C      -6.278585      1.065053      0.051693
  N      -7.111342      0.060158      0.239560
  C      -6.646678     -0.959011      1.021644
  C      -7.508734     -2.046657      1.305127
  C      -7.082613     -3.077381      2.115486
  C      -5.777071     -3.067328      2.660402
  C      -4.915139     -2.020058      2.399975
  C      -5.326770     -0.937465      1.580589
  C      -4.230747      5.960002      5.305587
  C      -3.018221      6.741834      4.736143
  C      -2.564189      6.169253      3.423556
  N      -3.379732      6.372711      2.394948
  C      -3.048323      5.808740      1.206719
  N      -1.982849      5.081220      0.928592
  C      -1.115546      4.876446      1.962506
  C       0.053832      4.107971      1.733110
  C       0.944371      3.873752      2.759179
  C       0.708635      4.405890      4.048932
  C      -0.418968      5.161323      4.297573
  C      -1.363354      5.408448      3.268694
  C      -7.158189      1.595879      5.182705
  C      -7.269943      0.405514      4.210063
  C      -8.673643      0.123443      3.771721
  N      -9.242157      1.040492      2.994802
  C     -10.488516      0.781382      2.526414
  N     -11.213504     -0.305189      2.717589
  C     -10.659135     -1.255519      3.528599
  C     -11.370606     -2.457884      3.766701
  C     -10.835575     -3.429497      4.586351
  C      -9.580683     -3.234783      5.210241
  C      -8.862215     -2.079157      4.985228
  C      -9.374077     -1.070542      4.130369
  H      -3.420373      2.530568      1.762319
  H      -1.738241      2.036572      2.039446
  H      -2.867641     -0.356212      2.539625
  H      -2.464578      0.168399      0.917291
  H      -6.638013      1.898206     -0.560217
  H      -8.513993     -2.024392      0.881952
  H      -7.760792     -3.899567      2.353878
  H      -5.453731     -3.890934      3.299351
  H      -3.913385     -2.025627      2.830683
  H      -5.019379      5.958090      4.543313
  H      -4.601480      6.516442      6.188210
  H      -3.356310      7.773083      4.554144
  H      -2.205591      6.784007      5.472279
  H      -3.759782      5.975397      0.392039
  H       0.215848      3.714837      0.728443
  H       1.842570      3.280636      2.577814
  H       1.428920      4.223105      4.848162
  H      -0.578430      5.577652      5.292161
  H      -7.785755      1.416254      6.075696
  H      -7.541246      2.491179      4.678242
  H      -6.689763      0.681716      3.318975
  H      -6.799767     -0.482298      4.650069
  H     -10.924300      1.564520      1.897767
  H     -12.340972     -2.582327      3.283914
  H     -11.382112     -4.357490      4.759167
  H      -9.177367     -4.009672      5.864259
  H      -7.888879     -1.945670      5.457571
  N      -5.377845      3.579552      3.378001
87
Coordinates from ORCA-job orca E -6085.288519303125
  N      -2.979000      1.983635      3.735798
  Mo     -4.466528      2.962414      4.636362
  N      -5.774109      1.806236      5.588988
  C      -5.416673      1.062013      6.793363
  C      -3.911620      0.825720      6.886860
  N      -3.180012      2.044946      6.534317
  C      -1.857891      1.825332      5.942407
  C      -1.983192      1.263835      4.528342
  C      -3.239828      3.110121      7.537930
  C      -3.108243      4.478788      6.873321
  N      -3.943635      4.584723      5.679660
  H      -0.992156      1.343892      4.042826
  H      -2.214068      0.180212      4.570198
  H      -1.358276      2.802765      5.883997
  H      -1.225560      1.162113      6.566502
  H      -3.403402      5.251608      7.608049
  H      -2.044534      4.674394      6.636392
  H      -4.223008      3.045220      8.024990
  H      -2.466920      2.988062      8.323217
  H      -5.918157      0.076720      6.801184
  H      -5.783479      1.596808      7.692885
  H      -3.631551      0.054282      6.155411
  H      -3.638210      0.450370      7.893325
  C      -2.787347      1.811522      2.298288
  C      -3.120172      0.394191      1.776004
  C      -4.537954      0.228376      1.288443
  N      -5.015701      1.208788      0.533150
  C      -6.276054      1.079710      0.048477
  N      -7.111866      0.076938      0.233963
  C      -6.651281     -0.944398      1.015585
  C      -7.516078     -2.031055      1.294629
  C      -7.094267     -3.063664      2.104841
  C      -5.790784     -3.056168      2.654585
  C      -4.926031     -2.010399      2.397928
  C      -5.332900     -0.926193      1.578353
  C      -4.227951      5.961890      5.300867
  C      -3.015265      6.742108      4.729991
  C      -2.560985      6.167049      3.418629
  N      -3.377081      6.367255      2.389792
  C      -3.045035      5.801532      1.202599
  N      -1.978727      5.074735      0.925748
  C      -1.111171      4.872783      1.960025
  C       0.058802      4.104773      1.732197
  C       0.949518      3.873306      2.758775
  C       0.713305      4.407733      4.047531
  C      -0.414899      5.162720      4.294636
  C      -1.359520      5.406987      3.265216
  C      -7.159837      1.597358      5.185748
  C      -7.269774      0.395525      4.227167
  C      -8.671751      0.112186      3.783891
  N      -9.238204      1.030150      3.006608
  C     -10.482280      0.770783      2.532564
  N     -11.206528     -0.317238      2.717955
  C     -10.654111     -1.269090      3.528477
  C     -11.365234     -2.472913      3.760396
  C     -10.832547     -3.446185      4.579582
  C      -9.580152     -3.251975      5.208656
  C      -8.862099     -2.094864      4.989854
  C      -9.371707     -1.084118      4.136103
  H      -3.414637      2.534592      1.765140
  H      -1.734981      2.034377      2.047860
  H      -2.869287     -0.356637      2.534400
  H      -2.466483      0.175925      0.913616
  H      -6.632021      1.914389     -0.563383
  H      -8.519879     -2.006653      0.868151
  H      -7.774303     -3.885304      2.339360
  H      -5.471050     -3.881081      3.293657
  H      -3.925738     -2.018311      2.831939
  H      -5.016749      5.958948      4.538753
  H      -4.598250      6.520085      6.182580
  H      -3.353059      7.773093      4.545821
  H      -2.202751      6.785687      5.466093
  H      -3.756606      5.966004      0.387556
  H       0.221114      3.709722      0.728327
  H       1.848222      3.280605      2.578586
  H       1.433715      4.227094      4.847121
  H      -0.574777      5.580948      5.288325
  H      -7.790150      1.428036      6.078833
  H      -7.540446      2.487134      4.669934
  H      -6.683900      0.658386      3.335719
  H      -6.804468     -0.488230      4.680379
  H     -10.916987      1.555425      1.905043
  H     -12.333718     -2.596773      3.273706
  H     -11.379038     -4.375138      4.747922
  H      -9.178875     -4.028029      5.862536
  H      -7.891281     -1.961560      5.467377
  N      -5.378904      3.580131      3.379122
87
Coordinates from ORCA-job orca E -6085.288567729923
  N      -2.982544      1.996516      3.712792
  Mo     -4.473540      2.958303      4.626294
  N      -5.774586      1.784186      5.565420
  C      -5.411048      1.018194      6.753756
  C      -3.904097      0.791970      6.840291
  N      -3.183148      2.023944      6.510639
  C      -1.857584      1.828191      5.918171
  C      -1.972578      1.285809      4.495671
  C      -3.255823      3.073039      7.530103
  C      -3.129259      4.452628      6.886501
  N      -3.955017      4.569890      5.687198
  H      -0.983266      1.392839      4.011735
  H      -2.181723      0.197288      4.521554
  H      -1.369759      2.812281      5.876005
  H      -1.218402      1.163845      6.534064
  H      -3.435968      5.212912      7.629492
  H      -2.064838      4.658427      6.661473
  H      -4.240734      2.993735      8.011398
  H      -2.485346      2.945305      8.316936
  H      -5.905563      0.029252      6.743225
  H      -5.779987      1.532662      7.664250
  H      -3.618485      0.037562      6.093389
  H      -3.626555      0.399165      7.838970
  C      -2.799563      1.835276      2.272367
  C      -3.108775      0.413444      1.748413
  C      -4.528920      0.217508      1.278711
  N      -5.036838      1.186646      0.528758
  C      -6.300989      1.030592      0.062349
  N      -7.114953      0.013283      0.264884
  C      -6.624703     -0.994023      1.046996
  C      -7.468690     -2.089312      1.353584
  C      -7.018065     -3.106503      2.167902
  C      -5.704606     -3.075000      2.693005
  C      -4.859762     -2.019355      2.409899
  C      -5.297110     -0.950370      1.585900
  C      -4.235419      5.951029      5.318692
  C      -3.019091      6.733405      4.758110
  C      -2.562478      6.169471      3.442434
  N      -3.375719      6.381043      2.413562
  C      -3.041998      5.825691      1.221923
  N      -1.976723      5.098877      0.940978
  C      -1.111549      4.886531      1.974907
  C       0.058297      4.119550      1.742190
  C       0.947106      3.878207      2.768032
  C       0.709229      4.401733      4.060919
  C      -0.418925      5.155321      4.312935
  C      -1.361748      5.409196      3.284458
  C      -7.162272      1.584771      5.165674
  C      -7.276105      0.412037      4.171795
  C      -8.681608      0.135304      3.737010
  N      -9.242447      1.041794      2.942143
  C     -10.492189      0.784715      2.481284
  N     -11.227011     -0.290904      2.695943
  C     -10.680770     -1.229066      3.526342
  C     -11.403138     -2.418848      3.793006
  C     -10.877068     -3.375119      4.636231
  C      -9.620442     -3.177399      5.255713
  C      -8.890527     -2.035244      5.001465
  C      -9.393401     -1.043185      4.122249
  H      -3.448186      2.547183      1.749827
  H      -1.755613      2.082182      2.009957
  H      -2.828357     -0.335919      2.497374
  H      -2.462770      0.210820      0.876215
  H      -6.681964      1.856048     -0.546976
  H      -8.480242     -2.083705      0.945190
  H      -7.682675     -3.934645      2.423975
  H      -5.361456     -3.887762      3.335560
  H      -3.851928     -2.007393      2.826324
  H      -5.021456      5.955513      4.553742
  H      -4.608138      6.502036      6.203853
  H      -3.354000      7.766729      4.581966
  H      -2.208694      6.769541      5.497033
  H      -3.752500      5.997069      0.407429
  H       0.222118      3.733499      0.735073
  H       1.845738      3.286525      2.584153
  H       1.428308      4.213487      4.859978
  H      -0.579363      5.565037      5.310205
  H      -7.785591      1.388587      6.058355
  H      -7.549217      2.488469      4.679435
  H      -6.700772      0.707640      3.284134
  H      -6.802213     -0.482541      4.593464
  H     -10.921952      1.559752      1.838595
  H     -12.375042     -2.545995      3.314003
  H     -11.432576     -4.293003      4.832000
  H      -9.224566     -3.940016      5.928430
  H      -7.915804     -1.898618      5.470222
  N      -5.391275      3.587650      3.378442
87
Coordinates from ORCA-job orca E -6085.288598843497
  N      -2.981536      2.001478      3.694041
  Mo     -4.476989      2.948166      4.616369
  N      -5.771736      1.759471      5.545808
  C      -5.402462      0.977092      6.721169
  C      -3.893833      0.761064      6.803033
  N      -3.182936      2.003448      6.491144
  C      -1.854381      1.827845      5.899205
  C      -1.960348      1.299698      4.470627
  C      -3.267614      3.040182      7.522206
  C      -3.146868      4.427805      6.894297
  N      -3.965771      4.552536      5.691082
  H      -0.972643      1.428010      3.988591
  H      -2.151340      0.207636      4.484770
  H      -1.377034      2.817398      5.869465
  H      -1.209190      1.163802      6.509163
  H      -3.463040      5.178212      7.643311
  H      -2.082392      4.642638      6.677989
  H      -4.253975      2.948682      7.998274
  H      -2.499335      2.909374      8.310724
  H      -5.890078     -0.015181      6.695916
  H      -5.774027      1.474720      7.640000
  H      -3.602595      0.020133      6.044930
  H      -3.612806      0.355797      7.795755
  C      -2.803865      1.846950      2.251628
  C      -3.093748      0.421025      1.727592
  C      -4.514108      0.202073      1.267757
  N      -5.038997      1.157516      0.511978
  C      -6.304093      0.980845      0.055746
  N      -7.105939     -0.041796      0.278856
  C      -6.599878     -1.031947      1.072848
  C      -7.433955     -2.125505      1.410745
  C      -6.968048     -3.123845      2.239762
  C      -5.647935     -3.075778      2.746923
  C      -4.812742     -2.020637      2.433940
  C      -5.266510     -0.970137      1.595249
  C      -4.246923      5.936088      5.331597
  C      -3.029393      6.724103      4.780947
  C      -2.569071      6.173100      3.460863
  N      -3.377738      6.398135      2.431240
  C      -3.039816      5.856563      1.234416
  N      -1.974324      5.131704      0.949235
  C      -1.113326      4.906606      1.983797
  C       0.057708      4.142834      1.746045
  C       0.943226      3.889960      2.771841
  C       0.700941      4.398628      4.069805
  C      -0.428373      5.148891      4.326863
  C      -1.367987      5.414223      3.298460
  C      -7.162205      1.568936      5.151829
  C      -7.282425      0.426847      4.123177
  C      -8.692177      0.156143      3.699185
  N      -9.251924      1.056350      2.896277
  C     -10.508254      0.803675      2.450593
  N     -11.250199     -0.262600      2.686582
  C     -10.705381     -1.192732      3.526858
  C     -11.434974     -2.372218      3.817960
  C     -10.910015     -3.318832      4.672711
  C      -9.647675     -3.121106      5.280466
  C      -8.910451     -1.989414      5.001904
  C      -9.411874     -1.008652      4.109359
  H      -3.468178      2.549043      1.735580
  H      -1.766563      2.112310      1.981166
  H      -2.793193     -0.324505      2.472021
  H      -2.451195      0.227827      0.850479
  H      -6.699637      1.795601     -0.558677
  H      -8.450643     -2.132828      1.015298
  H      -7.625652     -3.949552      2.521580
  H      -5.292524     -3.873580      3.401450
  H      -3.800288     -1.994177      2.838648
  H      -5.030471      5.945106      4.564177
  H      -4.623425      6.479622      6.219758
  H      -3.364222      7.758909      4.613631
  H      -2.220941      6.754130      5.522420
  H      -3.747611      6.037026      0.419580
  H       0.225173      3.768701      0.735039
  H       1.842704      3.300767      2.584129
  H       1.417525      4.201356      4.868957
  H      -0.591797      5.546871      5.328483
  H      -7.776996      1.345709      6.044139
  H      -7.556081      2.485756      4.696436
  H      -6.720395      0.755987      3.239192
  H      -6.798518     -0.477880      4.510462
  H     -10.935969      1.572320      1.798949
  H     -12.411248     -2.499935      3.348061
  H     -11.471188     -4.228801      4.887276
  H      -9.252661     -3.876270      5.962049
  H      -7.930545     -1.852611      5.459840
  N      -5.399084      3.584308      3.375022
87
Coordinates from ORCA-job orca E -6085.288772377225
  N      -2.987923      1.996356      3.677502
  Mo     -4.488134      2.932273      4.605128
  N      -5.782442      1.738208      5.527091
  C      -5.413772      0.948522      6.697771
  C      -3.905559      0.731021      6.777061
  N      -3.194369      1.975309      6.473907
  C      -1.864978      1.802008      5.883069
  C      -1.969602      1.285915      4.449885
  C      -3.279389      3.005354      7.511419
  C      -3.158222      4.397246      6.892412
  N      -3.973262      4.528884      5.687587
  H      -0.980492      1.417524      3.971541
  H      -2.162376      0.194227      4.453911
  H      -1.385567      2.790756      5.862300
  H      -1.222629      1.132097      6.489653
  H      -3.477158      5.142919      7.644907
  H      -2.093034      4.613222      6.680630
  H      -4.265427      2.910444      7.987435
  H      -2.510228      2.870530      8.298420
  H      -5.901457     -0.043541      6.667168
  H      -5.784887      1.441104      7.619435
  H      -3.615457     -0.004412      6.013117
  H      -3.623926      0.318197      7.766510
  C      -2.794165      1.877930      2.233740
  C      -3.055291      0.460854      1.673580
  C      -4.481655      0.217266      1.246068
  N      -5.027103      1.154349      0.481298
  C      -6.297096      0.957984      0.047813
  N      -7.085673     -0.067824      0.301445
  C      -6.560149     -1.036176      1.109571
  C      -7.381558     -2.126829      1.485207
  C      -6.897794     -3.100616      2.333155
  C      -5.571973     -3.029458      2.822645
  C      -4.748382     -1.976797      2.472122
  C      -5.219872     -0.952264      1.611422
  C      -4.251419      5.915053      5.334530
  C      -3.030868      6.705172      4.794578
  C      -2.566980      6.170996      3.468614
  N      -3.370693      6.414071      2.439052
  C      -3.024510      5.897232      1.233739
  N      -1.955161      5.181313      0.940232
  C      -1.099869      4.937259      1.975039
  C       0.075812      4.183281      1.728439
  C       0.956165      3.912323      2.753995
  C       0.703961      4.392657      4.060922
  C      -0.429635      5.133341      4.326724
  C      -1.364042      5.416882      3.298438
  C      -7.174023      1.552706      5.135701
  C      -7.300958      0.399422      4.120153
  C      -8.710929      0.140748      3.689419
  N      -9.255274      1.038299      2.873017
  C     -10.513884      0.797823      2.426988
  N     -11.269972     -0.256514      2.671411
  C     -10.740960     -1.183620      3.524799
  C     -11.487554     -2.349126      3.829000
  C     -10.979836     -3.289645      4.700688
  C      -9.717788     -3.100433      5.311811
  C      -8.963815     -1.983314      5.020085
  C      -9.447839     -1.008915      4.110952
  H      -3.465603      2.579948      1.726805
  H      -1.759050      2.166154      1.978918
  H      -2.706329     -0.299482      2.380776
  H      -2.434653      0.320454      0.771065
  H      -6.711348      1.760765     -0.570074
  H      -8.403187     -2.151451      1.103496
  H      -7.545548     -3.924186      2.643020
  H      -5.202664     -3.806538      3.494210
  H      -3.731863     -1.931053      2.865118
  H      -5.032052      5.929025      4.564229
  H      -4.631246      6.452778      6.224841
  H      -3.362858      7.742640      4.637746
  H      -2.224492      6.726764      5.538633
  H      -3.729213      6.089911      0.419033
  H       0.250657      3.830685      0.710957
  H       1.859142      3.330763      2.559482
  H       1.416408      4.180877      4.860063
  H      -0.599977      5.509612      5.335606
  H      -7.789414      1.341878      6.030909
  H      -7.563212      2.466793      4.671353
  H      -6.728866      0.712174      3.237086
  H      -6.830568     -0.506541      4.520636
  H     -10.928711      1.564741      1.765082
  H     -12.463643     -2.470378      3.357020
  H     -11.554979     -4.188015      4.926614
  H      -9.336974     -3.850537      6.006903
  H      -7.985035     -1.852068      5.482194
  N      -5.412658      3.581900      3.372074
87
Coordinates from ORCA-job orca E -6085.288826061650
  N      -2.997905      1.987548      3.687927
  Mo     -4.492853      2.940868      4.607455
  N      -5.798077      1.766795      5.538803
  C      -5.438688      0.993389      6.723820
  C      -3.933673      0.757510      6.807049
  N      -3.205745      1.987208      6.485073
  C      -1.880762      1.784494      5.893563
  C      -1.999317      1.256034      4.466019
  C      -3.271652      3.030220      7.510952
  C      -3.139634      4.413699      6.876054
  N      -3.962454      4.541408      5.676147
  H      -1.007022      1.356418      3.986628
  H      -2.222286      0.170331      4.480726
  H      -1.383443      2.764159      5.860613
  H      -1.249737      1.109240      6.506088
  H      -3.444990      5.170593      7.622966
  H      -2.073835      4.615784      6.654120
  H      -4.255402      2.952010      7.994757
  H      -2.498890      2.895198      8.294344
  H      -5.938095      0.007057      6.709675
  H      -5.804391      1.506157      7.636458
  H      -3.654221      0.006739      6.054036
  H      -3.656939      0.355722      7.802388
  C      -2.785302      1.883221      2.246657
  C      -3.054575      0.477332      1.664142
  C      -4.489043      0.245215      1.259595
  N      -5.035987      1.190924      0.506115
  C      -6.312612      1.008245      0.086829
  N      -7.104303     -0.015776      0.337632
  C      -6.575584     -0.996764      1.128110
  C      -7.395421     -2.093739      1.488562
  C      -6.908427     -3.081815      2.317912
  C      -5.581965     -3.016584      2.806209
  C      -4.759154     -1.959023      2.469027
  C      -5.232465     -0.921533      1.624906
  C      -4.234347      5.926684      5.315053
  C      -3.011254      6.707772      4.769323
  C      -2.549091      6.163518      3.447049
  N      -3.355115      6.397193      2.417042
  C      -3.008658      5.874208      1.214565
  N      -1.937615      5.159466      0.924247
  C      -1.080965      4.923274      1.959889
  C       0.095561      4.169392      1.717354
  C       0.976513      3.905328      2.744342
  C       0.724008      4.392653      4.048692
  C      -0.410318      5.133477      4.310431
  C      -1.345398      5.409957      3.280641
  C      -7.188074      1.577681      5.143843
  C      -7.315255      0.381591      4.179780
  C      -8.721285      0.120820      3.736707
  N      -9.268653      1.033260      2.939294
  C     -10.520904      0.791893      2.476879
  N     -11.266261     -0.277655      2.685054
  C     -10.733288     -1.222562      3.516135
  C     -11.468943     -2.404852      3.780217
  C     -10.958759     -3.363382      4.630578
  C      -9.704690     -3.176881      5.258668
  C      -8.961154     -2.043645      5.005397
  C      -9.447854     -1.049019      4.119801
  H      -3.439470      2.599289      1.736758
  H      -1.741973      2.159840      2.013040
  H      -2.691218     -0.298613      2.347432
  H      -2.452247      0.363928      0.745962
  H      -6.728531      1.819984     -0.518117
  H      -8.417910     -2.113124      1.108949
  H      -7.553943     -3.912040      2.613644
  H      -5.210214     -3.804433      3.463778
  H      -3.741284     -1.920143      2.859033
  H      -5.015861      5.939532      4.545564
  H      -4.610404      6.471727      6.202542
  H      -3.339374      7.745421      4.605086
  H      -2.204741      6.731800      5.512929
  H      -3.714778      6.059916      0.399398
  H       0.270339      3.810843      0.701933
  H       1.880221      3.323920      2.552883
  H       1.436844      4.186282      4.848856
  H      -0.581129      5.515615      5.316933
  H      -7.813183      1.408781      6.041266
  H      -7.564852      2.474137      4.637507
  H      -6.725074      0.643223      3.291505
  H      -6.863226     -0.511270      4.627747
  H     -10.940722      1.573892      1.836067
  H     -12.439665     -2.522892      3.296536
  H     -11.525514     -4.274386      4.825753
  H      -9.322810     -3.940590      5.938157
  H      -7.989969     -1.914061      5.483585
  N      -5.411667      3.592172      3.370988
87
Coordinates from ORCA-job orca E -6085.288834306049
  N      -2.997267      1.983630      3.692396
  Mo     -4.491870      2.934531      4.614026
  N      -5.794820      1.757187      5.545014
  C      -5.433298      0.982209      6.728272
  C      -3.927731      0.748586      6.809781
  N      -3.202246      1.980358      6.489804
  C      -1.876876      1.781964      5.897584
  C      -1.994495      1.255609      4.469015
  C      -3.270330      3.021354      7.517480
  C      -3.139710      4.405705      6.884267
  N      -3.961942      4.534188      5.684171
  H      -1.003239      1.360726      3.988764
  H      -2.212282      0.168792      4.482308
  H      -1.382061      2.762962      5.866378
  H      -1.244034      1.107183      6.508720
  H      -3.446290      5.161190      7.632136
  H      -2.074133      4.609669      6.662905
  H      -4.254160      2.941111      8.000736
  H      -2.497709      2.886174      8.300971
  H      -5.931280     -0.004908      6.712817
  H      -5.798974      1.492981      7.642027
  H      -3.647644     -0.000279      6.055222
  H      -3.649337      0.345508      7.804121
  C      -2.786088      1.877698      2.250364
  C      -3.051891      0.470630      1.667379
  C      -4.482535      0.236401      1.249218
  N      -5.020491      1.173451      0.478553
  C      -6.291466      0.984916      0.044445
  N      -7.086495     -0.035832      0.298666
  C      -6.568731     -1.004657      1.110665
  C      -7.395901     -2.092395      1.482624
  C      -6.920509     -3.066522      2.334829
  C      -5.597991     -2.998047      2.833435
  C      -4.768578     -1.949451      2.485535
  C      -5.230510     -0.925230      1.619405
  C      -4.236156      5.919614      5.325607
  C      -3.013568      6.703378      4.782391
  C      -2.555360      6.172087      3.453314
  N      -3.358049      6.427246      2.425803
  C      -3.012113      5.922547      1.215360
  N      -1.942619      5.209932      0.914378
  C      -1.089612      4.951356      1.947695
  C       0.085130      4.198517      1.693748
  C       0.963086      3.913151      2.717457
  C       0.709157      4.376845      4.030152
  C      -0.423168      5.116663      4.303128
  C      -1.354803      5.415756      3.276364
  C      -7.184679      1.567100      5.149092
  C      -7.306817      0.377067      4.176443
  C      -8.709625      0.113521      3.725178
  N      -9.245936      1.016774      2.909983
  C     -10.496242      0.775491      2.442208
  N     -11.249136     -0.286754      2.660469
  C     -10.728145     -1.221263      3.510571
  C     -11.472055     -2.395860      3.785010
  C     -10.972244     -3.346667      4.649890
  C      -9.721196     -3.159022      5.283557
  C      -8.970494     -2.031992      5.022470
  C      -9.445846     -1.046281      4.120800
  H      -3.441343      2.592148      1.739533
  H      -1.743262      2.156221      2.016505
  H      -2.693246     -0.302775      2.355332
  H      -2.442288      0.355060      0.754008
  H      -6.701452      1.791241     -0.571629
  H      -8.415479     -2.114055      1.095204
  H      -7.572780     -3.887582      2.641746
  H      -5.236088     -3.774362      3.509806
  H      -3.754976     -1.906118      2.886052
  H      -5.018359      5.933638      4.556954
  H      -4.612372      6.461946      6.214714
  H      -3.339839      7.743285      4.629219
  H      -2.204715      6.719002      5.523876
  H      -3.714418      6.127450      0.401553
  H       0.260875      3.857877      0.672339
  H       1.865301      3.332347      2.517248
  H       1.419448      4.152991      4.827920
  H      -0.595487      5.480123      5.316237
  H      -7.810601      1.391704      6.044640
  H      -7.561985      2.466262      4.647720
  H      -6.714236      0.647728      3.293254
  H      -6.852765     -0.517036      4.620081
  H     -10.903851      1.545811      1.779861
  H     -12.439344     -2.515975      3.294976
  H     -11.544598     -4.252529      4.851965
  H      -9.346503     -3.917593      5.972748
  H      -8.000051     -1.903366      5.502364
  N      -5.411187      3.587164      3.378723
87
Coordinates from ORCA-job orca E -6085.288847453876
  N      -2.996201      1.983581      3.688803
  Mo     -4.490765      2.934631      4.610925
  N      -5.792669      1.757873      5.543843
  C      -5.430456      0.986064      6.729098
  C      -3.925078      0.751492      6.809828
  N      -3.198913      1.981867      6.486277
  C      -1.874617      1.780359      5.892592
  C      -1.995550      1.252483      4.464945
  C      -3.264172      3.024338      7.512696
  C      -3.134958      4.407915      6.877632
  N      -3.960541      4.535049      5.679725
  H      -1.004308      1.353452      3.983554
  H      -2.217887      0.166641      4.479875
  H      -1.377837      2.760284      5.859396
  H      -1.242395      1.104988      6.503732
  H      -3.439293      5.164332      7.625462
  H      -2.069934      4.611103      6.653109
  H      -4.246916      2.944858      7.998309
  H      -2.489742      2.889951      8.294520
  H      -5.928813     -0.000808      6.716831
  H      -5.795046      1.499459      7.641813
  H      -3.646480      0.000532      6.056734
  H      -3.645970      0.350640      7.804849
  C      -2.783452      1.880275      2.247317
  C      -3.051908      0.475248      1.661585
  C      -4.486204      0.241738      1.257438
  N      -5.029655      1.179570      0.491398
  C      -6.304583      0.992823      0.068426
  N      -7.097495     -0.028572      0.326775
  C      -6.573388     -0.999244      1.132496
  C      -7.396339     -2.089940      1.505192
  C      -6.914280     -3.066367      2.351026
  C      -5.589331     -2.996671      2.842928
  C      -4.763547     -1.945775      2.493262
  C      -5.232263     -0.919352      1.633499
  C      -4.236913      5.919947      5.320878
  C      -3.016087      6.704792      4.775647
  C      -2.556400      6.168820      3.449144
  N      -3.361471      6.413883      2.421054
  C      -3.015310      5.902064      1.213694
  N      -1.944395      5.189964      0.916536
  C      -1.089237      4.941263      1.950541
  C       0.086615      4.188730      1.700931
  C       0.966166      3.912454      2.725852
  C       0.713164      4.386036      4.035165
  C      -0.420194      5.125843      4.303791
  C      -1.353868      5.414854      3.276029
  C      -7.183479      1.567705      5.150900
  C      -7.310808      0.372744      4.185092
  C      -8.714529      0.115858      3.732539
  N      -9.250657      1.026797      2.925928
  C     -10.499977      0.788902      2.453846
  N     -11.251769     -0.276590      2.659929
  C     -10.730652     -1.219458      3.500713
  C     -11.472895     -2.398361      3.761533
  C     -10.973431     -3.356537      4.618579
  C      -9.724794     -3.172229      5.257928
  C      -8.975515     -2.041657      5.009246
  C      -9.450048     -1.048450      4.115522
  H      -3.436575      2.596994      1.736907
  H      -1.739561      2.156412      2.015422
  H      -2.685324     -0.301151      2.342487
  H      -2.451443      0.366739      0.741524
  H      -6.718488      1.799160     -0.545027
  H      -8.417708     -2.112675      1.122703
  H      -7.562996     -3.890397      2.657092
  H      -5.221721     -3.775210      3.513701
  H      -3.747424     -1.902324      2.887351
  H      -5.019836      5.932231      4.552904
  H      -4.612950      6.462534      6.209924
  H      -3.345013      7.743250      4.618290
  H      -2.207589      6.725309      5.517292
  H      -3.719563      6.098703      0.399496
  H       0.261791      3.840706      0.681923
  H       1.869190      3.331791      2.528952
  H       1.424944      4.169902      4.833704
  H      -0.591464      5.497232      5.314179
  H      -7.807803      1.397787      6.048539
  H      -7.560808      2.464638      4.645632
  H      -6.714917      0.633915      3.300868
  H      -6.863826     -0.522641      4.633681
  H     -10.909120      1.567604      1.802299
  H     -12.438925     -2.515129      3.268257
  H     -11.544230     -4.265730      4.810164
  H      -9.351249     -3.935940      5.942055
  H      -8.007520     -1.915135      5.494590
  N      -5.411408      3.586443      3.376230
87
Coordinates from ORCA-job orca E -6085.288850849128
  N      -2.997665      1.985182      3.689479
  Mo     -4.491455      2.936455      4.612172
  N      -5.793080      1.759386      5.545271
  C      -5.430468      0.987932      6.730647
  C      -3.925016      0.753193      6.810780
  N      -3.198969      1.983639      6.487011
  C      -1.874862      1.782398      5.892763
  C      -1.996110      1.254615      4.465059
  C      -3.263971      3.025968      7.513624
  C      -3.134684      4.409565      6.878653
  N      -3.960137      4.536809      5.680654
  H      -1.005243      1.356376      3.983133
  H      -2.217742      0.168629      4.479941
  H      -1.378346      2.762438      5.859476
  H      -1.242289      1.107088      6.503587
  H      -3.439045      5.165964      7.626510
  H      -2.069654      4.612754      6.654215
  H      -4.246660      2.946497      7.999332
  H      -2.489512      2.891405      8.295394
  H      -5.929009      0.001138      6.718850
  H      -5.794567      1.501682      7.643334
  H      -3.646847      0.002247      6.057506
  H      -3.645455      0.352314      7.805664
  C      -2.786443      1.881457      2.247818
  C      -3.056756      0.477091      1.661195
  C      -4.490439      0.244388      1.254685
  N      -5.033534      1.183243      0.489672
  C      -6.307592      0.995883      0.064137
  N      -7.099864     -0.026852      0.319283
  C      -6.576414     -0.998050      1.124705
  C      -7.399151     -2.089741      1.495075
  C      -6.917799     -3.066510      2.340903
  C      -5.593818     -2.996236      2.835301
  C      -4.768381     -1.944301      2.488083
  C      -5.236283     -0.917705      1.628051
  C      -4.235571      5.921770      5.321262
  C      -3.014012      6.705519      4.775948
  C      -2.554285      6.168555      3.449854
  N      -3.358889      6.413409      2.421343
  C      -3.012634      5.900599      1.214407
  N      -1.942766      5.186501      0.918319
  C      -1.088078      4.937958      1.952748
  C       0.086888      4.183721      1.704131
  C       0.966332      3.908198      2.729348
  C       0.714087      4.384208      4.037912
  C      -0.418507      5.125554      4.305575
  C      -1.352177      5.413672      3.277566
  C      -7.183438      1.567744      5.151429
  C      -7.309056      0.372028      4.186482
  C      -8.712019      0.113065      3.732703
  N      -9.247272      1.021129      2.922243
  C     -10.495419      0.780644      2.448294
  N     -11.246639     -0.284945      2.655984
  C     -10.726701     -1.224487      3.501208
  C     -11.468672     -2.403063      3.764305
  C     -10.970569     -3.357888      4.625861
  C      -9.723594     -3.170336      5.267530
  C      -8.974538     -2.040043      5.016680
  C      -9.447689     -1.050286      4.118433
  H      -3.439106      2.599280      1.738320
  H      -1.742374      2.156300      2.015047
  H      -2.691761     -0.300080      2.342014
  H      -2.455367      0.368685      0.741754
  H      -6.721544      1.803202     -0.547967
  H      -8.419897     -2.112855      1.110937
  H      -7.566650     -3.891013      2.645318
  H      -5.226927     -3.774974      3.506244
  H      -3.753103     -1.900275      2.884204
  H      -5.018349      5.934209      4.553148
  H      -4.611467      6.465079      6.209931
  H      -3.342025      7.744187      4.618119
  H      -2.205672      6.725635      5.517768
  H      -3.716593      6.096927      0.399889
  H       0.261601      3.834039      0.685615
  H       1.868696      3.326237      2.533239
  H       1.425843      4.168725      4.836649
  H      -0.589247      5.498794      5.315371
  H      -7.808360      1.397844      6.048645
  H      -7.560768      2.464166      4.645229
  H      -6.712512      0.632777      3.302622
  H      -6.861608     -0.522574      4.636158
  H     -10.903993      1.556732      1.793284
  H     -12.433403     -2.522279      3.269072
  H     -11.541099     -4.266883      4.819286
  H      -9.351099     -3.931342      5.955229
  H      -8.007787     -1.911183      5.503937
  N      -5.411960      3.588286      3.377463
87
Coordinates from ORCA-job orca E -6085.288852969200
  N      -2.998716      1.984024      3.691948
  Mo     -4.491291      2.937030      4.614421
  N      -5.793584      1.761571      5.548777
  C      -5.431412      0.992317      6.735776
  C      -3.926220      0.755567      6.815655
  N      -3.198555      1.984515      6.489583
  C      -1.875185      1.780308      5.894638
  C      -1.998501      1.251432      4.467453
  C      -3.261109      3.028069      7.515158
  C      -3.130893      4.410786      6.878511
  N      -3.957661      4.537726      5.681375
  H      -1.007756      1.350383      3.984777
  H      -2.222969      0.166044      4.483395
  H      -1.376936      2.759426      5.860053
  H      -1.243517      1.104350      6.505671
  H      -3.433442      5.168346      7.625939
  H      -2.065918      4.612492      6.652534
  H      -4.243381      2.950324      8.001982
  H      -2.486056      2.893340      8.296306
  H      -5.931306      0.006190      6.726289
  H      -5.794364      1.508562      7.647481
  H      -3.649665      0.002981      6.063415
  H      -3.646628      0.355924      7.811025
  C      -2.786944      1.881654      2.250405
  C      -3.059509      0.479302      1.660062
  C      -4.493661      0.247494      1.255295
  N      -5.037021      1.186431      0.490499
  C      -6.310951      0.998645      0.064667
  N      -7.102535     -0.024902      0.318794
  C      -6.579172     -0.995645      1.124686
  C      -7.401478     -2.087856      1.494623
  C      -6.920366     -3.063923      2.341390
  C      -5.597131     -2.992312      2.837576
  C      -4.772137     -1.939951      2.490750
  C      -5.239590     -0.914362      1.629252
  C      -4.233092      5.922586      5.321550
  C      -3.011794      6.705715      4.774754
  C      -2.553536      6.168575      3.448231
  N      -3.358740      6.414062      2.420338
  C      -3.013428      5.901640      1.212952
  N      -1.944242      5.186925      0.915947
  C      -1.089052      4.937497      1.949771
  C       0.085102      4.182352      1.700158
  C       0.965108      3.906055      2.724686
  C       0.714254      4.382146      4.033473
  C      -0.417584      5.124299      4.302105
  C      -1.351907      5.413114      3.274860
  C      -7.183748      1.569200      5.154516
  C      -7.308869      0.370371      4.193654
  C      -8.710643      0.111148      3.736198
  N      -9.244006      1.019341      2.924661
  C     -10.489943      0.777586      2.445594
  N     -11.239888     -0.289875      2.648207
  C     -10.722202     -1.229306      3.494927
  C     -11.463136     -2.409681      3.752931
  C     -10.967680     -3.364297      4.616228
  C      -9.724634     -3.174567      5.264872
  C      -8.976436     -2.042619      5.018829
  C      -9.446587     -1.053187      4.118668
  H      -3.437267      2.602079      1.741509
  H      -1.741856      2.153910      2.019093
  H      -2.692526     -0.300356      2.336976
  H      -2.460393      0.375635      0.738627
  H      -6.725521      1.806389     -0.546432
  H      -8.421792     -2.111880      1.109379
  H      -7.569246     -3.888544      2.645342
  H      -5.230619     -3.770327      3.509560
  H      -3.757527     -1.894788      2.888414
  H      -5.016669      5.934832      4.554257
  H      -4.608005      6.466557      6.210235
  H      -3.339375      7.744573      4.617284
  H      -2.202657      6.725409      5.515714
  H      -3.717678      6.098784      0.398881
  H       0.258777      3.832684      0.681459
  H       1.866848      3.323376      2.527825
  H       1.426527      4.166143      4.831614
  H      -0.587276      5.497668      5.312027
  H      -7.809513      1.402226      6.051680
  H      -7.560009      2.464233      4.645070
  H      -6.709329      0.626592      3.310512
  H      -6.863976     -0.523463      4.647363
  H     -10.897351      1.553707      1.789906
  H     -12.425016     -2.530278      3.252511
  H     -11.537148     -4.274823      4.805662
  H      -9.354468     -3.935179      5.954256
  H      -8.012742     -1.912310      5.511763
  N      -5.410956      3.588999      3.379288
87
Coordinates from ORCA-job orca E -6085.288853423927
  N      -2.998864      1.984674      3.691335
  Mo     -4.491073      2.937909      4.613881
  N      -5.793721      1.762440      5.547871
  C      -5.431835      0.993359      6.735076
  C      -3.926732      0.756091      6.815095
  N      -3.198629      1.984791      6.488975
  C      -1.875374      1.780111      5.893915
  C      -1.998988      1.251420      4.466650
  C      -3.260759      3.028240      7.514715
  C      -3.130116      4.410997      6.878243
  N      -3.956920      4.538336      5.681163
  H      -1.008252      1.349936      3.983890
  H      -2.224101      0.166154      4.482436
  H      -1.376791      2.759061      5.859398
  H      -1.243908      1.103830      6.504800
  H      -3.432328      5.168580      7.625781
  H      -2.065102      4.612354      6.652190
  H      -4.243071      2.950755      8.001507
  H      -2.485800      2.893065      8.295875
  H      -5.932113      0.007424      6.725783
  H      -5.794615      1.509970      7.646640
  H      -3.650414      0.003310      6.062970
  H      -3.647339      0.356505      7.810535
  C      -2.787837      1.882186      2.249723
  C      -3.061299      0.480159      1.659116
  C      -4.495679      0.248011      1.255589
  N      -5.040092      1.186642      0.491173
  C      -6.314122      0.998000      0.066019
  N      -7.104814     -0.026166      0.320449
  C      -6.580531     -0.996356      1.126418
  C      -7.401984     -2.088965      1.497092
  C      -6.919975     -3.064368      2.344112
  C      -5.596692     -2.991604      2.840019
  C      -4.772480     -1.938886      2.492391
  C      -5.240784     -0.914129      1.630361
  C      -4.232005      5.923295      5.321472
  C      -3.010527      6.706411      4.774938
  C      -2.552061      6.169390      3.448443
  N      -3.356658      6.415582      2.420254
  C      -3.011226      5.903068      1.212927
  N      -1.942657      5.187268      0.916342
  C      -1.088022      4.937150      1.950470
  C       0.085556      4.180987      1.701235
  C       0.965242      3.904345      2.725948
  C       0.714694      4.381219      4.034498
  C      -0.416620      5.124318      4.302757
  C      -1.350747      5.413306      3.275379
  C      -7.183946      1.570418      5.153681
  C      -7.309749      0.370854      4.193986
  C      -8.711632      0.111406      3.736824
  N      -9.245902      1.020112      2.926488
  C     -10.491495      0.777658      2.446910
  N     -11.240128     -0.291055      2.647711
  C     -10.721745     -1.230821      3.493633
  C     -11.461552     -2.412241      3.750080
  C     -10.965715     -3.367012      4.612976
  C      -9.723371     -3.176369      5.262721
  C      -8.976113     -2.043517      5.017961
  C      -9.446607     -1.053931      4.118164
  H      -3.437816      2.603204      1.741239
  H      -1.742604      2.153442      2.017853
  H      -2.693257     -0.299868      2.335046
  H      -2.463119      0.377477      0.736938
  H      -6.729651      1.805543     -0.544690
  H      -8.422402     -2.113809      1.112174
  H      -7.568349     -3.889232      2.648488
  H      -5.229572     -3.768970      3.512416
  H      -3.757868     -1.892726      2.889963
  H      -5.015468      5.935768      4.554068
  H      -4.606991      6.467298      6.210107
  H      -3.338041      7.745306      4.617611
  H      -2.201507      6.725899      5.516047
  H      -3.714870      6.101036      0.398536
  H       0.259104      3.830913      0.682654
  H       1.866512      3.320837      2.529383
  H       1.426816      4.165139      4.832755
  H      -0.585993      5.498377      5.312480
  H      -7.809798      1.404485      6.050988
  H      -7.559652      2.465266      4.643528
  H      -6.710244      0.625810      3.310424
  H      -6.865057     -0.522854      4.648147
  H     -10.899908      1.554291      1.792454
  H     -12.422986     -2.533345      3.248922
  H     -11.534332     -4.278289      4.801357
  H      -9.352972     -3.937002      5.951955
  H      -8.012990     -1.912636      5.511873
  N      -5.409870      3.590168      3.378349
87
Coordinates from ORCA-job orca E -6085.288855316777
  N      -2.995236      1.982866      3.692600
  Mo     -4.488813      2.933839      4.615354
  N      -5.789961      1.756327      5.548785
  C      -5.427270      0.987077      6.735561
  C      -3.921829      0.751879      6.815642
  N      -3.195317      1.981712      6.490151
  C      -1.871709      1.778986      5.895208
  C      -1.994372      1.250803      4.467694
  C      -3.258813      3.024681      7.516310
  C      -3.130228      4.407933      6.880384
  N      -3.957579      4.534527      5.683625
  H      -1.003722      1.350994      3.985086
  H      -2.217864      0.165195      4.482954
  H      -1.374353      2.758585      5.861315
  H      -1.239508      1.103211      6.505892
  H      -3.433317      5.164759      7.628316
  H      -2.065531      4.610877      6.654138
  H      -4.240957      2.945613      8.003192
  H      -2.483512      2.890311      8.297267
  H      -5.926213      0.000459      6.725670
  H      -5.790804      1.502686      7.647408
  H      -3.644302     -0.000196      6.063252
  H      -3.642047      0.352255      7.810956
  C      -2.784273      1.880808      2.250915
  C      -3.056138      0.478389      1.660443
  C      -4.489827      0.245809      1.254707
  N      -5.032751      1.183551      0.488158
  C      -6.306190      0.994750      0.061372
  N      -7.097850     -0.028459      0.316577
  C      -6.575183     -0.997580      1.124897
  C      -7.397871     -2.088869      1.496691
  C      -6.917403     -3.063269      2.345747
  C      -5.594499     -2.990769      2.842722
  C      -4.769151     -1.939241      2.494168
  C      -5.235880     -0.915515      1.630053
  C      -4.235894      5.919142      5.325020
  C      -3.016968      6.704838      4.776624
  C      -2.560080      6.168777      3.449208
  N      -3.367465      6.413031      2.422754
  C      -3.023679      5.900844      1.214832
  N      -1.953715      5.188096      0.915889
  C      -1.096118      4.940321      1.948129
  C       0.079115      4.187577      1.696321
  C       0.961267      3.912516      2.719336
  C       0.711560      4.387536      4.028728
  C      -0.421196      5.127540      4.299439
  C      -1.357577      5.415187      3.273753
  C      -7.180107      1.563881      5.154614
  C      -7.305551      0.366119      4.192593
  C      -8.707045      0.110318      3.732280
  N      -9.235390      1.018274      2.917253
  C     -10.480981      0.779671      2.435813
  N     -11.235323     -0.284423      2.639862
  C     -10.723172     -1.223139      3.490762
  C     -11.469689     -2.399349      3.751687
  C     -10.980076     -3.352869      4.619514
  C      -9.737181     -3.166337      5.269453
  C      -8.983558     -2.038595      5.020612
  C      -9.448031     -1.050216      4.116389
  H      -3.435323      2.600940      1.742575
  H      -1.739507      2.153551      2.018761
  H      -2.689018     -0.301159      2.337409
  H      -2.456348      0.375126      0.739371
  H      -6.720485      1.801572     -0.551136
  H      -8.417933     -2.113592      1.110819
  H      -7.566585     -3.887286      2.650665
  H      -5.228587     -3.767326      3.516713
  H      -3.754901     -1.893107      2.892682
  H      -5.020622      5.930411      4.558894
  H      -4.610521      6.461967      6.214516
  H      -3.346878      7.743092      4.620039
  H      -2.206593      6.725888      5.516231
  H      -3.730320      6.095836      0.402301
  H       0.251764      3.838537      0.677233
  H       1.863748      3.331552      2.520801
  H       1.425453      4.172456      4.825673
  H      -0.589978      5.500110      5.309818
  H      -7.805618      1.396044      6.051814
  H      -7.556590      2.459355      4.646097
  H      -6.704102      0.622089      3.310694
  H      -6.863224     -0.529151      4.646010
  H     -10.883914      1.555451      1.776952
  H     -12.431244     -2.517440      3.250044
  H     -11.554147     -4.259940      4.811705
  H      -9.371582     -3.926036      5.962271
  H      -8.020254     -1.910647      5.514988
  N      -5.408566      3.585189      3.380034
87
Coordinates from ORCA-job orca E -6085.288859107688
  N      -3.000050      1.985485      3.690452
  Mo     -4.492237      2.939027      4.612694
  N      -5.795871      1.763970      5.545902
  C      -5.434702      0.994172      6.732856
  C      -3.929763      0.756171      6.813252
  N      -3.201014      1.984691      6.487985
  C      -1.877583      1.779744      5.893431
  C      -2.000699      1.251675      4.465894
  C      -3.263227      3.027800      7.514044
  C      -3.131466      4.410706      6.878130
  N      -3.957281      4.538891      5.680457
  H      -1.009707      1.350199      3.983651
  H      -2.226046      0.166455      4.481071
  H      -1.378651      2.758531      5.859506
  H      -1.246600      1.103034      6.504345
  H      -3.433831      5.168218      7.625678
  H      -2.066175      4.611576      6.652947
  H      -4.245858      2.950645      8.000247
  H      -2.488787      2.891976      8.295609
  H      -5.935441      0.008475      6.722992
  H      -5.797527      1.510548      7.644539
  H      -3.653509      0.003636      6.060855
  H      -3.650923      0.355965      7.808601
  C      -2.788604      1.883735      2.248812
  C      -3.061160      0.481815      1.657628
  C      -4.495651      0.248403      1.255158
  N      -5.041484      1.186551      0.491192
  C      -6.315758      0.996875      0.067244
  N      -7.105491     -0.027785      0.322669
  C      -6.579719     -0.997479      1.128332
  C      -7.400135     -2.090412      1.500271
  C      -6.916681     -3.065164      2.347237
  C      -5.592909     -2.991427      2.841695
  C      -4.769652     -1.938365      2.492781
  C      -5.239475     -0.914262      1.630815
  C      -4.230525      5.924177      5.320641
  C      -3.007668      6.706188      4.775521
  C      -2.548722      6.170068      3.448806
  N      -3.351729      6.419116      2.420054
  C      -3.005576      5.908120      1.212283
  N      -1.937833      5.191039      0.915832
  C      -1.084833      4.937926      1.950567
  C       0.087902      4.180402      1.701461
  C       0.966152      3.901060      2.726661
  C       0.714943      4.376464      4.035617
  C      -0.415633      5.120721      4.303792
  C      -1.348326      5.412467      3.275907
  C      -7.186170      1.572770      5.151527
  C      -7.312533      0.373348      4.191737
  C      -8.714974      0.112611      3.736955
  N      -9.252199      1.021441      2.928705
  C     -10.498449      0.777742      2.451428
  N     -11.244947     -0.292451      2.652232
  C     -10.723479     -1.232427      3.496001
  C     -11.460826     -2.415416      3.752232
  C     -10.961988     -3.370311      4.613250
  C      -9.719014     -3.178212      5.261359
  C      -8.974023     -2.043878      5.016590
  C      -9.447545     -1.054181      4.118502
  H      -3.438945      2.604628      1.740626
  H      -1.743498      2.155625      2.017090
  H      -2.691606     -0.298263      2.332653
  H      -2.463548      0.380171      0.734948
  H      -6.732483      1.804058     -0.543132
  H      -8.420956     -2.115982      1.116472
  H      -7.564290     -3.890228      2.652741
  H      -5.224653     -3.768241      3.514114
  H      -3.754656     -1.891411      2.889305
  H      -5.013247      5.937630      4.552489
  H      -4.605794      6.468409      6.209018
  H      -3.333822      7.745608      4.618876
  H      -2.199205      6.724062      5.517290
  H      -3.707692      6.108865      0.397262
  H       0.262020      3.831576      0.682550
  H       1.866812      3.316579      2.530189
  H       1.425969      4.158294      4.834286
  H      -0.585482      5.493623      5.313868
  H      -7.812076      1.406965      6.048835
  H      -7.561517      2.467890      4.641614
  H      -6.714634      0.628962      3.307255
  H      -6.866292     -0.520014      4.645024
  H     -10.909532      1.554616      1.798937
  H     -12.422855     -2.537588      3.252475
  H     -11.528710     -4.282794      4.801416
  H      -9.346252     -3.938942      5.949212
  H      -8.010315     -1.911934      5.509075
  N      -5.410086      3.592181      3.376933
87
Coordinates from ORCA-job orca E -6085.288859049915
  N      -3.000004      1.985440      3.690338
  Mo     -4.491976      2.938915      4.612986
  N      -5.795311      1.763725      5.546411
  C      -5.433802      0.993891      6.733241
  C      -3.928826      0.755986      6.813263
  N      -3.200206      1.984556      6.487873
  C      -1.876923      1.779676      5.892962
  C      -2.000414      1.251644      4.465443
  C      -3.262177      3.027561      7.514048
  C      -3.130797      4.410566      6.878251
  N      -3.956955      4.538728      5.680826
  H      -1.009564      1.350237      3.982912
  H      -2.225735      0.166422      4.480628
  H      -1.378040      2.758490      5.858930
  H      -1.245749      1.102976      6.503689
  H      -3.433078      5.167941      7.625969
  H      -2.065595      4.611619      6.652801
  H      -4.244634      2.950244      8.000581
  H      -2.487453      2.891730      8.295328
  H      -5.934465      0.008159      6.723434
  H      -5.796443      1.510189      7.645045
  H      -3.652694      0.003501      6.060773
  H      -3.649735      0.355753      7.808529
  C      -2.788994      1.883769      2.248634
  C      -3.061379      0.481767      1.657547
  C      -4.495949      0.248010      1.255629
  N      -5.042012      1.185851      0.491450
  C      -6.316289      0.995862      0.067665
  N      -7.105802     -0.028891      0.323351
  C      -6.579767     -0.998359      1.129132
  C      -7.399889     -2.091482      1.501136
  C      -6.916197     -3.066044      2.348191
  C      -5.592462     -2.991893      2.842676
  C      -4.769451     -1.938672      2.493636
  C      -5.239530     -0.914736      1.631610
  C      -4.230699      5.923978      5.321234
  C      -3.008331      6.706417      4.775690
  C      -2.549643      6.170174      3.448951
  N      -3.353106      6.418628      2.420417
  C      -3.007328      5.907175      1.212735
  N      -1.939359      5.190488      0.916114
  C      -1.085858      4.938073      1.950610
  C       0.087089      4.180923      1.701353
  C       0.965692      3.902062      2.726390
  C       0.714667      4.377643      4.035322
  C      -0.416048      5.121638      4.303614
  C      -1.349091      5.412876      3.275901
  C      -7.185585      1.572305      5.152103
  C      -7.311820      0.372670      4.192587
  C      -8.714054      0.112608      3.736799
  N      -9.250137      1.021643      2.928054
  C     -10.496138      0.778651      2.449824
  N     -11.243393     -0.291110      2.650135
  C     -10.723145     -1.231277      3.494449
  C     -11.461434     -2.413748      3.750368
  C     -10.963844     -3.368793      4.611938
  C      -9.721181     -3.177413      5.260861
  C      -8.975280     -2.043605      5.016433
  C      -9.447551     -1.053745      4.117870
  H      -3.439622      2.604522      1.740629
  H      -1.744005      2.155814      2.016564
  H      -2.691204     -0.298301      2.332255
  H      -2.464148      0.380456      0.734576
  H      -6.733201      1.802830     -0.542871
  H      -8.420689     -2.117371      1.117309
  H      -7.563569     -3.891312      2.653644
  H      -5.223991     -3.768557      3.515147
  H      -3.754459     -1.891443      2.890137
  H      -5.013696      5.937261      4.553360
  H      -4.605815      6.468027      6.209788
  H      -3.334989      7.745671      4.618975
  H      -2.199631      6.724781      5.517189
  H      -3.709923      6.107235      0.397954
  H       0.261035      3.831903      0.682478
  H       1.866490      3.317834      2.529802
  H       1.425946      4.159831      4.833862
  H      -0.585761      5.494703      5.313650
  H      -7.811531      1.406717      6.049430
  H      -7.560963      2.467276      4.641954
  H      -6.713183      0.627741      3.308453
  H      -6.866345     -0.520821      4.646379
  H     -10.906134      1.555663      1.796811
  H     -12.423184     -2.535366      3.249940
  H     -11.531328     -4.280845      4.799904
  H      -9.349406     -3.938267      5.949112
  H      -8.011848     -1.912217      5.509603
  N      -5.409976      3.592056      3.377344
87
Coordinates from ORCA-job orca E -6085.288869856806
  N      -3.006537      1.990407      3.682467
  Mo     -4.499107      2.943456      4.604676
  N      -5.805091      1.768721      5.535254
  C      -5.445719      0.995319      6.720468
  C      -3.941135      0.755994      6.801644
  N      -3.211585      1.984910      6.480067
  C      -1.887257      1.780918      5.887236
  C      -2.007936      1.255773      4.458343
  C      -3.275676      3.026284      7.507709
  C      -3.140050      4.409966      6.874378
  N      -3.960942      4.541178      5.673607
  H      -1.016162      1.356024      3.978090
  H      -2.232393      0.170326      4.470887
  H      -1.388030      2.759598      5.856134
  H      -1.257372      1.102909      6.497858
  H      -3.444199      5.166883      7.621826
  H      -2.073670      4.609579      6.653545
  H      -4.259817      2.949473      7.990887
  H      -2.503676      2.888445      8.291352
  H      -5.947218      0.010024      6.707561
  H      -5.809204      1.509615      7.633044
  H      -3.664736      0.005146      6.047621
  H      -3.663428      0.353159      7.796257
  C      -2.792802      1.891575      2.240827
  C      -3.063499      0.490348      1.647346
  C      -4.498015      0.255092      1.245592
  N      -5.045237      1.191841      0.480894
  C      -6.319723      1.000442      0.058397
  N      -7.108766     -0.024084      0.316845
  C      -6.581669     -0.991894      1.123915
  C      -7.401725     -2.083574      1.500480
  C      -6.917063     -3.055777      2.349658
  C      -5.592253     -2.981107      2.841302
  C      -4.769379     -1.929199      2.487962
  C      -5.240525     -0.907531      1.623730
  C      -4.226522      5.927677      5.312646
  C      -2.996640      6.705239      4.776625
  C      -2.530704      6.171320      3.451365
  N      -3.324212      6.429079      2.417347
  C      -2.970420      5.922682      1.209815
  N      -1.905263      5.199525      0.918972
  C      -1.062247      4.936699      1.959391
  C       0.107687      4.172893      1.716266
  C       0.977739      3.886517      2.746470
  C       0.720912      4.361029      4.054643
  C      -0.407461      5.110668      4.317184
  C      -1.332435      5.408940      3.284229
  C      -7.195820      1.580007      5.141328
  C      -7.323837      0.379741      4.182642
  C      -8.728302      0.109958      3.739647
  N      -9.278855      1.014785      2.935707
  C     -10.527849      0.762251      2.469932
  N     -11.264486     -0.313599      2.676528
  C     -10.728936     -1.249745      3.515680
  C     -11.454727     -2.438679      3.776927
  C     -10.941835     -3.389655      4.633968
  C      -9.696162     -3.187278      5.273610
  C      -8.962038     -2.047096      5.023301
  C      -9.449663     -1.061533      4.128164
  H      -3.443363      2.612704      1.733148
  H      -1.747773      2.165198      2.010858
  H      -2.692081     -0.289776      2.321101
  H      -2.466429      0.390639      0.724077
  H      -6.737962      1.806803     -0.552033
  H      -8.423333     -2.109817      1.118843
  H      -7.564594     -3.879291      2.659799
  H      -5.223216     -3.755786      3.515753
  H      -3.753769     -1.881186      2.882815
  H      -5.004188      5.944513      4.539422
  H      -4.605509      6.472875      6.198880
  H      -3.316910      7.746559      4.620530
  H      -2.193090      6.717600      5.523832
  H      -3.662876      6.133908      0.389254
  H       0.286725      3.825729      0.697649
  H       1.876427      3.297489      2.554598
  H       1.425906      4.137882      4.857275
  H      -0.581367      5.482836      5.326863
  H      -7.821382      1.415326      6.039125
  H      -7.570150      2.475418      4.631320
  H      -6.734043      0.638320      3.293580
  H      -6.868920     -0.510609      4.633023
  H     -10.950744      1.535784      1.821049
  H     -12.419308     -2.568782      3.284197
  H     -11.499400     -4.306944      4.825584
  H      -9.312281     -3.944969      5.958694
  H      -7.995716     -1.907353      5.508465
  N      -5.415990      3.600470      3.370105
87
Coordinates from ORCA-job orca E -6085.288870475849
  N      -3.003657      1.988785      3.684897
  Mo     -4.497271      2.941521      4.605732
  N      -5.803431      1.766662      5.535984
  C      -5.444417      0.994103      6.721814
  C      -3.939798      0.755281      6.803966
  N      -3.210362      1.984218      6.482224
  C      -1.885645      1.780328      5.890221
  C      -2.005285      1.254715      4.461452
  C      -3.275154      3.025999      7.509394
  C      -3.140008      4.409521      6.875594
  N      -3.960851      4.539884      5.674735
  H      -1.013265      1.355194      3.981731
  H      -2.229412      0.169207      4.474117
  H      -1.386701      2.759156      5.859108
  H      -1.255915      1.102715      6.501438
  H      -3.444569      5.166563      7.622735
  H      -2.073659      4.609532      6.654840
  H      -4.259391      2.948967      7.992353
  H      -2.503284      2.888776      8.293270
  H      -5.945626      0.008656      6.709316
  H      -5.808431      1.508820      7.633956
  H      -3.662613      0.004125      6.050535
  H      -3.662647      0.353055      7.798983
  C      -2.789729      1.889448      2.243311
  C      -3.060209      0.488050      1.650094
  C      -4.494365      0.253252      1.246892
  N      -5.040728      1.190644      0.482436
  C      -6.315268      1.000349      0.059643
  N      -7.105162     -0.023582      0.317649
  C      -6.578841     -0.992206      1.124348
  C      -7.399697     -2.083474      1.500159
  C      -6.915802     -3.056552      2.348808
  C      -5.591008     -2.983076      2.840646
  C      -4.767336     -1.931499      2.488079
  C      -5.237692     -0.909053      1.624396
  C      -4.227805      5.926091      5.313675
  C      -2.999160      6.704749      4.776467
  C      -2.534489      6.171711      3.450411
  N      -3.329027      6.430134      2.417351
  C      -2.976379      5.924589      1.209130
  N      -1.911155      5.202174      0.916660
  C      -1.066998      4.938884      1.956030
  C       0.103139      4.175937      1.711149
  C       0.973886      3.888431      2.740444
  C       0.717553      4.360868      4.049466
  C      -0.410905      5.109771      4.313688
  C      -1.336399      5.409435      3.281631
  C      -7.194137      1.578027      5.141712
  C      -7.322562      0.379080      4.181423
  C      -8.727376      0.111092      3.738308
  N      -9.276766      1.016600      2.934388
  C     -10.525921      0.765636      2.468320
  N     -11.264057     -0.309163      2.675093
  C     -10.729824     -1.245948      3.514366
  C     -11.457281     -2.433819      3.775893
  C     -10.945807     -3.385253      4.633300
  C      -9.699834     -3.184487      5.272908
  C      -8.964072     -2.045420      5.022293
  C      -9.450306     -1.059433      4.126872
  H      -3.440461      2.610351      1.735598
  H      -1.744795      2.163140      2.013024
  H      -2.689687     -0.292187      2.324331
  H      -2.462021      0.387549      0.727643
  H      -6.732429      1.806782     -0.551439
  H      -8.421240     -2.108865      1.118284
  H      -7.563860     -3.879911      2.658180
  H      -5.222494     -3.758513      3.514518
  H      -3.751628     -1.884460      2.882877
  H      -5.006117      5.942194      4.541089
  H      -4.606561      6.471068      6.200131
  H      -3.320500      7.745846      4.621122
  H      -2.194713      6.717511      5.522713
  H      -3.670285      6.135299      0.389652
  H       0.281637      3.830123      0.691973
  H       1.872690      3.300024      2.547221
  H       1.422955      4.136623      4.851437
  H      -0.584478      5.480287      5.324027
  H      -7.819576      1.412218      6.039390
  H      -7.568758      2.474061      4.632963
  H      -6.732733      0.638488      3.292625
  H      -6.868209     -0.512176      4.630569
  H     -10.948008      1.540169      1.820108
  H     -12.422071     -2.562630      3.283170
  H     -11.504789     -4.301645      4.825244
  H      -9.317123     -3.942468      5.958330
  H      -7.997641     -1.906846      5.507555
  N      -5.413194      3.597409      3.369876
87
Coordinates from ORCA-job orca E -6085.288871315192
  N      -3.005397      1.989538      3.683785
  Mo     -4.498580      2.942833      4.604697
  N      -5.805480      1.768656      5.534838
  C      -5.446848      0.995729      6.720569
  C      -3.942394      0.755954      6.802617
  N      -3.212234      1.984502      6.481063
  C      -1.887612      1.779897      5.889104
  C      -2.007499      1.254684      4.460197
  C      -3.276511      3.026169      7.508368
  C      -3.140375      4.409702      6.874810
  N      -3.960631      4.540716      5.673640
  H      -1.015395      1.354779      3.980576
  H      -2.232246      0.169302      4.472527
  H      -1.388038      2.758405      5.858214
  H      -1.258354      1.101761      6.500225
  H      -3.444791      5.166824      7.621935
  H      -2.073823      4.609105      6.654508
  H      -4.260853      2.949676      7.991194
  H      -2.504837      2.888355      8.292336
  H      -5.948641      0.010586      6.707998
  H      -5.810534      1.510560      7.632771
  H      -3.665708      0.004769      6.049032
  H      -3.665447      0.353374      7.797552
  C      -2.791099      1.891090      2.242202
  C      -3.061409      0.490053      1.648055
  C      -4.495835      0.254803      1.246107
  N      -5.042816      1.191789      0.481587
  C      -6.317563      1.001091      0.059610
  N      -7.107105     -0.022909      0.318425
  C      -6.580083     -0.991204      1.125083
  C      -7.400456     -2.082593      1.501566
  C      -6.915945     -3.055234      2.350377
  C      -5.590973     -2.981173      2.841655
  C      -4.767710     -1.929516      2.488328
  C      -5.238703     -0.907523      1.624464
  C      -4.226111      5.927148      5.312367
  C      -2.996341      6.704930      4.776472
  C      -2.530815      6.172239      3.450582
  N      -3.323823      6.432367      2.416761
  C      -2.970239      5.927441      1.208550
  N      -1.905689      5.203720      0.916854
  C      -1.063152      4.938542      1.957046
  C       0.106239      4.174175      1.713017
  C       0.975618      3.885162      2.743046
  C       0.718637      4.357490      4.051985
  C      -0.409149      5.107690      4.315391
  C      -1.333360      5.408771      3.282599
  C      -7.196217      1.580376      5.140521
  C      -7.324769      0.380355      4.181623
  C      -8.729631      0.110690      3.739705
  N      -9.281098      1.015702      2.936656
  C     -10.530160      0.762906      2.471336
  N     -11.266063     -0.313535      2.677516
  C     -10.729670     -1.249889      3.515876
  C     -11.454582     -2.439487      3.776604
  C     -10.941005     -3.390452      4.633277
  C      -9.695493     -3.187432      5.273050
  C      -8.962108     -2.046699      5.023075
  C      -9.450375     -1.061233      4.128186
  H      -3.441654      2.612343      1.734752
  H      -1.746072      2.164801      2.012333
  H      -2.689471     -0.290636      2.320991
  H      -2.464200      0.390953      0.724812
  H      -6.735329      1.807345     -0.551294
  H      -8.422169     -2.108390      1.120169
  H      -7.563702     -3.878603      2.660406
  H      -5.221985     -3.756213      3.515726
  H      -3.751855     -1.882036      2.882695
  H      -5.003700      5.943901      4.539067
  H      -4.605281      6.472391      6.198489
  H      -3.316685      7.746357      4.621310
  H      -2.192567      6.716726      5.523453
  H      -3.662513      6.140194      0.388225
  H       0.285341      3.828613      0.693860
  H       1.873872      3.295703      2.550474
  H       1.423021      4.132140      4.854541
  H      -0.583150      5.478179      5.325664
  H      -7.821928      1.415806      6.038247
  H      -7.570319      2.476042      4.630764
  H      -6.735623      0.639013      3.292151
  H      -6.869512     -0.510094      4.631432
  H     -10.954196      1.537144      1.824050
  H     -12.419152     -2.569982      3.283883
  H     -11.497937     -4.308225      4.824495
  H      -9.311203     -3.945008      5.958036
  H      -7.995939     -1.906454      5.508367
  N      -5.413820      3.599671      3.368843
87
Coordinates from ORCA-job orca E -6085.288871859722
  N      -3.005633      1.989631      3.683553
  Mo     -4.498889      2.942897      4.604365
  N      -5.805914      1.768764      5.534439
  C      -5.447245      0.995725      6.720082
  C      -3.942806      0.755880      6.802085
  N      -3.212607      1.984454      6.480716
  C      -1.887928      1.779927      5.888883
  C      -2.007653      1.254864      4.459909
  C      -3.276998      3.026013      7.508121
  C      -3.140855      4.409634      6.874746
  N      -3.960804      4.540693      5.673404
  H      -1.015540      1.355231      3.980361
  H      -2.232189      0.169437      4.472065
  H      -1.388369      2.758447      5.858140
  H      -1.258722      1.101744      6.500004
  H      -3.445519      5.166643      7.621888
  H      -2.074262      4.609150      6.654732
  H      -4.261364      2.949436      7.990884
  H      -2.505372      2.888132      8.292126
  H      -5.949080      0.010602      6.707487
  H      -5.810859      1.510496      7.632346
  H      -3.666095      0.004797      6.048404
  H      -3.665910      0.353158      7.796979
  C      -2.791207      1.891392      2.241968
  C      -3.061240      0.490306      1.647753
  C      -4.495570      0.255105      1.245395
  N      -5.042146      1.192039      0.480521
  C      -6.316878      1.001612      0.058367
  N      -7.106854     -0.021967      0.317500
  C      -6.580170     -0.990306      1.124350
  C      -7.400926     -2.081343      1.500968
  C      -6.916721     -3.054108      2.349831
  C      -5.591693     -2.980481      2.841006
  C      -4.768082     -1.929108      2.487618
  C      -5.238765     -0.907005      1.623739
  C      -4.226051      5.927119      5.311954
  C      -2.996098      6.704901      4.776489
  C      -2.530225      6.172303      3.450695
  N      -3.322813      6.432738      2.416622
  C      -2.968969      5.927772      1.208505
  N      -1.904528      5.203760      0.917120
  C      -1.062377      4.938341      1.957553
  C       0.106946      4.173757      1.713864
  C       0.975991      3.884603      2.744137
  C       0.718743      4.357005      4.053004
  C      -0.408974      5.107422      4.316078
  C      -1.332864      5.408615      3.283035
  C      -7.196622      1.580448      5.140058
  C      -7.325034      0.380402      4.181165
  C      -8.729926      0.110191      3.739695
  N      -9.281881      1.014783      2.936530
  C     -10.531047      0.761594      2.471744
  N     -11.266613     -0.314973      2.678505
  C     -10.729731     -1.250898      3.517021
  C     -11.454301     -2.440551      3.778459
  C     -10.940231     -3.391076      4.635334
  C      -9.694546     -3.187563      5.274599
  C      -8.961491     -2.046762      5.023951
  C      -9.450287     -1.061748      4.128866
  H      -3.441876      2.612546      1.734538
  H      -1.746217      2.165322      2.012160
  H      -2.689382     -0.290415      2.320703
  H      -2.463761      0.391081      0.724689
  H      -6.734318      1.807880     -0.552744
  H      -8.422659     -2.106835      1.119601
  H      -7.564727     -3.877246      2.659967
  H      -5.222921     -3.755597      3.515110
  H      -3.752182     -1.881936      2.881904
  H      -5.003352      5.943877      4.538366
  H      -4.605542      6.472429      6.197904
  H      -3.316445      7.746329      4.621344
  H      -2.192518      6.716657      5.523678
  H      -3.660850      6.140842      0.387934
  H       0.286285      3.828180      0.694752
  H       1.874206      3.295003      2.551813
  H       1.422854      4.131528      4.855763
  H      -0.583163      5.478004      5.326280
  H      -7.822430      1.415960      6.037729
  H      -7.570715      2.476106      4.630271
  H      -6.736236      0.639246      3.291526
  H      -6.869306     -0.509854      4.630892
  H     -10.955408      1.535468      1.824239
  H     -12.419008     -2.571444      3.286105
  H     -11.496931     -4.308872      4.827096
  H      -9.309865     -3.944806      5.959735
  H      -7.995158     -1.906149      5.508801
  N      -5.413588      3.599832      3.368169
87
Coordinates from ORCA-job orca E -6085.288875328129
  N      -3.006827      1.990652      3.681276
  Mo     -4.502293      2.942478      4.600014
  N      -5.810926      1.767931      5.527719
  C      -5.453462      0.993440      6.712753
  C      -3.949169      0.753627      6.796194
  N      -3.218927      1.982907      6.477735
  C      -1.892892      1.779802      5.888604
  C      -2.009059      1.256590      4.458624
  C      -3.286189      3.023451      7.505969
  C      -3.148675      4.407710      6.874232
  N      -3.964217      4.539492      5.670093
  H      -1.016170      1.359612      3.981271
  H      -2.231499      0.170714      4.468644
  H      -1.393748      2.758576      5.860297
  H      -1.264733      1.101167      6.500307
  H      -3.456291      5.163985      7.620928
  H      -2.081367      4.607776      6.658248
  H      -4.271637      2.946139      7.986374
  H      -2.516342      2.885159      8.291657
  H      -5.955240      0.008287      6.698667
  H      -5.818028      1.507122      7.625246
  H      -3.671207      0.003823      6.041686
  H      -3.673578      0.349409      7.790861
  C      -2.789336      1.894912      2.239875
  C      -3.057036      0.494264      1.643512
  C      -4.490121      0.260059      1.235749
  N      -5.032708      1.196972      0.468012
  C      -6.307055      1.008916      0.043658
  N      -7.100705     -0.011466      0.304280
  C      -6.578013     -0.979636      1.113980
  C      -7.402904     -2.066754      1.492822
  C      -6.922546     -3.039302      2.344166
  C      -5.597317     -2.969518      2.835351
  C      -4.769910     -1.921645      2.480339
  C      -5.236690     -0.899753      1.614090
  C      -4.225846      5.926230      5.307163
  C      -2.992318      6.702628      4.777677
  C      -2.522380      6.173208      3.452005
  N      -3.309034      6.440956      2.415202
  C      -2.950671      5.940618      1.206481
  N      -1.887952      5.213236      0.917227
  C      -1.051863      4.940213      1.960498
  C       0.115922      4.172526      1.719068
  C       0.979828      3.877205      2.751870
  C       0.718851      4.346304      4.061187
  C      -0.407662      5.099274      4.322201
  C      -1.326575      5.406531      3.286548
  C      -7.201406      1.579977      5.132498
  C      -7.329457      0.379712      4.173627
  C      -8.735279      0.103624      3.738962
  N      -9.293090      1.002411      2.933259
  C     -10.543869      0.743698      2.475744
  N     -11.275765     -0.333569      2.691709
  C     -10.732769     -1.263481      3.532920
  C     -11.453005     -2.453581      3.804028
  C     -10.932770     -3.397925      4.664010
  C      -9.685039     -3.187571      5.296959
  C      -8.956019     -2.046300      5.036699
  C      -9.451204     -1.067713      4.138100
  H      -3.440150      2.615877      1.732335
  H      -1.744406      2.170777      2.012267
  H      -2.687711     -0.286950      2.317219
  H      -2.456072      0.394517      0.722755
  H      -6.721026      1.814949     -0.570136
  H      -8.424567     -2.089529      1.111097
  H      -7.573588     -3.859293      2.656438
  H      -5.231533     -3.744391      3.511371
  H      -3.753983     -1.877027      2.874897
  H      -4.999614      5.944067      4.530062
  H      -4.608741      6.472076      6.191360
  H      -3.310225      7.745027      4.624147
  H      -2.191419      6.711040      5.527800
  H      -3.636992      6.160812      0.383153
  H       0.298448      3.829967      0.699506
  H       1.876991      3.285454      2.561245
  H       1.419084      4.116109      4.866000
  H      -0.584565      5.467266      5.332892
  H      -7.827597      1.415617      6.029942
  H      -7.575343      2.475744      4.622799
  H      -6.745536      0.641078      3.281557
  H      -6.868189     -0.508551      4.621568
  H     -10.973391      1.512946      1.826158
  H     -12.419434     -2.589897      3.316572
  H     -11.486274     -4.316035      4.863167
  H      -9.295475     -3.939987      5.984644
  H      -7.987902     -1.900275      5.516412
  N      -5.413610      3.600711      3.361943
87
Coordinates from ORCA-job orca E -6085.288880819088
  N      -3.006408      1.991648      3.676006
  Mo     -4.505637      2.939850      4.592500
  N      -5.815222      1.763275      5.516623
  C      -5.458950      0.986445      6.700454
  C      -3.954639      0.748221      6.785880
  N      -3.225658      1.979317      6.471795
  C      -1.897611      1.779617      5.886167
  C      -2.008526      1.259070      4.454743
  C      -3.297865      3.018049      7.501477
  C      -3.159727      4.403514      6.872415
  N      -3.969479      4.535968      5.664512
  H      -1.014642      1.366332      3.980430
  H      -2.227494      0.172477      4.461769
  H      -1.400073      2.759254      5.861343
  H      -1.270107      1.100904      6.498471
  H      -3.471965      5.158306      7.618702
  H      -2.091659      4.605249      6.661901
  H      -4.284755      2.938616      7.978542
  H      -2.530340      2.879699      8.289430
  H      -5.959614      0.000749      6.683556
  H      -5.825609      1.497753      7.613440
  H      -3.674295      0.000705      6.029989
  H      -3.680345      0.341900      7.780064
  C      -2.784818      1.899740      2.234826
  C      -3.049566      0.499913      1.635155
  C      -4.481211      0.266832      1.221370
  N      -5.018665      1.202963      0.449071
  C      -6.292215      1.017178      0.021512
  N      -7.090571      0.001201      0.285026
  C      -6.573307     -0.965615      1.099824
  C      -7.403791     -2.046943      1.483045
  C      -6.928888     -3.017751      2.339416
  C      -5.603507     -2.952405      2.830909
  C      -4.770865     -1.909930      2.472145
  C      -5.232175     -0.889588      1.601036
  C      -4.228169      5.923086      5.300669
  C      -2.990897      6.699429      4.779542
  C      -2.514185      6.174542      3.454418
  N      -3.292885      6.450377      2.413677
  C      -2.927314      5.956135      1.204586
  N      -1.865629      5.225874      0.918840
  C      -1.037793      4.944210      1.966312
  C       0.128942      4.173674      1.728709
  C       0.985624      3.871210      2.765416
  C       0.718348      4.335929      4.075009
  C      -0.407440      5.091257      4.332415
  C      -1.319423      5.405359      3.292750
  C      -7.205748      1.576256      5.121420
  C      -7.335013      0.375062      4.163589
  C      -8.742416      0.093484      3.737820
  N      -9.306084      0.984775      2.927735
  C     -10.559363      0.720571      2.479998
  N     -11.288321     -0.355969      2.709005
  C     -10.739212     -1.277943      3.554965
  C     -11.456217     -2.466545      3.840597
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  C      -9.679242     -3.184655      5.330599
  C      -8.953211     -2.044820      5.055970
  C      -9.454670     -1.075100      4.151231
  H      -3.435797      2.620668      1.727394
  H      -1.740000      2.178213      2.010151
  H      -2.682979     -0.282055      2.309406
  H      -2.444767      0.400574      0.716868
  H      -6.701954      1.822559     -0.595992
  H      -8.425227     -2.066626      1.100515
  H      -7.584140     -3.833027      2.655467
  H      -5.241999     -3.725885      3.510822
  H      -3.755044     -1.868212      2.867393
  H      -4.997250      5.941805      4.518949
  H      -4.616252      6.468488      6.182895
  H      -3.306843      7.742658      4.627716
  H      -2.193994      6.704711      5.533956
  H      -3.606273      6.184360      0.377377
  H       0.316665      3.835007      0.708796
  H       1.882038      3.277386      2.577735
  H       1.413150      4.100402      4.882984
  H      -0.588959      5.455798      5.343559
  H      -7.831635      1.412818      6.019322
  H      -7.579499      2.471955      4.611514
  H      -6.757089      0.638240      3.268243
  H      -6.868039     -0.511143      4.609537
  H     -10.994007      1.483635      1.826555
  H     -12.425168     -2.608670      3.359832
  H     -11.481268     -4.319241      4.916747
  H      -9.284909     -3.930324      6.022895
  H      -7.982775     -1.892739      5.529100
  N      -5.414449      3.599491      3.353223
87
Coordinates from ORCA-job orca E -6085.288891294510
  N      -3.005100      1.992908      3.665773
  Mo     -4.510363      2.934219      4.579813
  N      -5.820914      1.753535      5.497529
  C      -5.466477      0.972132      6.678886
  C      -3.962097      0.736772      6.767141
  N      -3.235477      1.971053      6.460599
  C      -1.904372      1.777232      5.880019
  C      -2.007243      1.261845      4.446048
  C      -3.315287      3.006193      7.493224
  C      -3.176533      4.394063      6.869319
  N      -3.977349      4.528284      5.655702
  H      -1.011850      1.375959      3.976562
  H      -2.221070      0.174220      4.447559
  H      -1.409620      2.758345      5.861159
  H      -1.277614      1.098201      6.492753
  H      -3.496103      5.145955      7.615412
  H      -2.107375      4.598668      6.667428
  H      -4.304250      2.922927      7.965288
  H      -2.551095      2.867360      8.284338
  H      -5.965039     -0.014555      6.656677
  H      -5.836754      1.478905      7.592941
  H      -3.678027     -0.006528      6.008500
  H      -3.689498      0.326488      7.760179
  C      -2.777000      1.909640      2.224918
  C      -3.035702      0.511962      1.617495
  C      -4.466106      0.277442      1.199818
  N      -4.999722      1.210501      0.421148
  C      -6.272668      1.025015     -0.008024
  N      -7.074859      0.013686      0.261589
  C      -6.562040     -0.948835      1.084290
  C      -7.397726     -2.022898      1.476553
  C      -6.927740     -2.988343      2.341637
  C      -5.601870     -2.925340      2.832357
  C      -4.764173     -1.889827      2.464994
  C      -5.220557     -0.874739      1.585036
  C      -4.232411      5.916274      5.292054
  C      -2.990194      6.693642      4.784077
  C      -2.503153      6.177376      3.459213
  N      -3.269489      6.467137      2.413011
  C      -2.892358      5.984568      1.202705
  N      -1.831713      5.251193      0.921107
  C      -1.016736      4.954740      1.974466
  C       0.148935      4.181081      1.741444
  C       0.994160      3.865739      2.783655
  C       0.716363      4.320736      4.094456
  C      -0.408667      5.078692      4.347500
  C      -1.309707      5.405110      3.302196
  C      -7.211870      1.569183      5.103248
  C      -7.344678      0.364266      4.150277
  C      -8.754212      0.077482      3.735458
  N      -9.323349      0.958082      2.917371
  C     -10.580141      0.688223      2.482578
  N     -11.307153     -0.385412      2.730397
  C     -10.752525     -1.295777      3.585322
  C     -11.468038     -2.479619      3.893219
  C     -10.936972     -3.402243      4.769996
  C      -9.682111     -3.175958      5.382937
  C      -8.957187     -2.040979      5.086090
  C      -9.464106     -1.084775      4.169978
  H      -3.428775      2.630907      1.718905
  H      -1.732603      2.193193      2.005044
  H      -2.667424     -0.272171      2.288201
  H      -2.428802      0.418737      0.699954
  H      -6.679073      1.827735     -0.631217
  H      -8.419105     -2.041137      1.093777
  H      -7.586979     -3.797720      2.664935
  H      -5.244269     -3.694439      3.519279
  H      -3.748192     -1.849378      2.860162
  H      -4.994625      5.936677      4.503666
  H      -4.628376      6.459714      6.171991
  H      -3.303672      7.738115      4.635834
  H      -2.199293      6.694021      5.544865
  H      -3.560323      6.225593      0.370224
  H       0.345236      3.850658      0.720444
  H       1.889738      3.269551      2.599537
  H       1.402489      4.075529      4.906962
  H      -0.597780      5.435749      5.359960
  H      -7.837314      1.410273      6.002458
  H      -7.584119      2.463939      4.590765
  H      -6.773195      0.625934      3.250540
  H      -6.872736     -0.519181      4.596141
  H     -11.019835      1.442622      1.822494
  H     -12.440327     -2.628496      3.421296
  H     -11.487723     -4.315011      4.998509
  H      -9.283874     -3.911095      6.084187
  H      -7.984028     -1.881473      5.551172
  N      -5.417053      3.597154      3.340548
87
Coordinates from ORCA-job orca E -6085.288906935080
  N      -3.007208      1.995017      3.652397
  Mo     -4.516273      2.930574      4.566591
  N      -5.828206      1.746855      5.478287
  C      -5.475781      0.959963      6.656623
  C      -3.971627      0.725335      6.746161
  N      -3.245882      1.961706      6.446684
  C      -1.912790      1.771807      5.869279
  C      -2.010233      1.262669      4.432589
  C      -3.330244      2.992749      7.482911
  C      -3.189770      4.383216      6.864900
  N      -3.983046      4.521182      5.646738
  H      -1.013557      1.381883      3.967103
  H      -2.221343      0.174527      4.427978
  H      -1.419347      2.753611      5.856186
  H      -1.287025      1.091223      6.481328
  H      -3.514635      5.132199      7.611587
  H      -2.119545      4.589172      6.670390
  H      -4.320700      2.906806      7.951327
  H      -2.568420      2.851843      8.275951
  H      -5.973427     -0.027069      6.629086
  H      -5.848425      1.462358      7.572143
  H      -3.685775     -0.013949      5.984299
  H      -3.700216      0.310405      7.737597
  C      -2.773075      1.924588      2.211743
  C      -3.023228      0.530873      1.591822
  C      -4.454989      0.287294      1.183851
  N      -4.996351      1.214479      0.403489
  C      -6.270471      1.021534     -0.018440
  N      -7.067437      0.008676      0.260673
  C      -6.547250     -0.946637      1.087242
  C      -7.377806     -2.020243      1.491331
  C      -6.901133     -2.977396      2.361947
  C      -5.573252     -2.906273      2.846432
  C      -4.740051     -1.871286      2.466972
  C      -5.203204     -0.865056      1.580302
  C      -4.233712      5.910695      5.285244
  C      -2.986647      6.688516      4.789731
  C      -2.490457      6.181392      3.464611
  N      -3.244782      6.486156      2.413886
  C      -2.857006      6.015772      1.202076
  N      -1.797647      5.279423      0.923368
  C      -0.995198      4.967070      1.981665
  C       0.168972      4.190026      1.751961
  C       1.002591      3.859872      2.798881
  C       0.714647      4.303633      4.111325
  C      -0.409076      5.064592      4.361179
  C      -1.299016      5.405293      3.311053
  C      -7.220368      1.567562      5.086609
  C      -7.359634      0.356457      4.142427
  C      -8.771008      0.068585      3.734845
  N      -9.344051      0.943622      2.913443
  C     -10.603699      0.671290      2.488044
  N     -11.329271     -0.400718      2.746659
  C     -10.770787     -1.304854      3.605733
  C     -11.485972     -2.484894      3.928328
  C     -10.952167     -3.399040      4.812296
  C      -9.693975     -3.168504      5.416721
  C      -8.968895     -2.037761      5.104696
  C      -9.479323     -1.089761      4.181896
  H      -3.426801      2.646804      1.709549
  H      -1.729593      2.214896      1.996582
  H      -2.639455     -0.256945      2.249348
  H      -2.423859      0.454768      0.667775
  H      -6.683682      1.820265     -0.642322
  H      -8.400645     -2.044743      1.112853
  H      -7.556516     -3.786556      2.693912
  H      -5.210513     -3.668405      3.538417
  H      -3.722389     -1.824453      2.857407
  H      -4.990091      5.934272      4.491313
  H      -4.635921      6.451446      6.164013
  H      -3.297147      7.734465      4.645752
  H      -2.201246      6.683325      5.556269
  H      -3.514585      6.269966      0.365267
  H       0.373475      3.868920      0.729605
  H       1.896874      3.260963      2.617376
  H       1.391890      4.047173      4.927806
  H      -0.605377      5.412992      5.375336
  H      -7.845064      1.417319      5.988052
  H      -7.589396      2.460561      4.569047
  H      -6.790672      0.611046      3.239144
  H      -6.887899     -0.525004      4.591962
  H     -11.047469      1.421586      1.825999
  H     -12.461000     -2.637003      3.463162
  H     -11.503593     -4.307967      5.053817
  H      -9.293545     -3.896813      6.123808
  H      -7.993885     -1.874098      5.564474
  N      -5.422701      3.599367      3.330147
87
Coordinates from ORCA-job orca E -6085.288923988749
  N      -3.014532      1.999281      3.638368
  Mo     -4.523250      2.931805      4.556459
  N      -5.836301      1.746165      5.463966
  C      -5.484666      0.954047      6.639130
  C      -3.980911      0.717546      6.727031
  N      -3.254447      1.954576      6.432630
  C      -1.921187      1.766225      5.854970
  C      -2.017760      1.263748      4.415721
  C      -3.338955      2.981278      7.473051
  C      -3.196393      4.374314      6.861218
  N      -3.985023      4.517700      5.640708
  H      -1.020768      1.386364      3.951766
  H      -2.228130      0.175481      4.405235
  H      -1.427265      2.747805      5.846418
  H      -1.296089      1.082830      6.464564
  H      -3.523621      5.120469      7.609682
  H      -2.125361      4.580277      6.671498
  H      -4.329810      2.894024      7.940338
  H      -2.577719      2.836653      8.265996
  H      -5.982992     -0.032502      6.607998
  H      -5.856973      1.453273      7.556512
  H      -3.695995     -0.018628      5.961860
  H      -3.709433      0.298062      7.716539
  C      -2.777697      1.941475      2.197628
  C      -3.018192      0.551609      1.565523
  C      -4.452335      0.293379      1.175148
  N      -5.008928      1.211940      0.395257
  C      -6.285235      1.006080     -0.013486
  N      -7.070445     -0.012719      0.277167
  C      -6.534913     -0.958355      1.105165
  C      -7.352962     -2.036161      1.523101
  C      -6.861572     -2.982485      2.397416
  C      -5.530976     -2.895607      2.872066
  C      -4.709360     -1.856521      2.478349
  C      -5.187496     -0.861988      1.586543
  C      -4.230272      5.909098      5.282487
  C      -2.978601      6.686172      4.797299
  C      -2.476422      6.187822      3.471035
  N      -3.219946      6.509059      2.417455
  C      -2.824775      6.049776      1.203709
  N      -1.768376      5.308866      0.925776
  C      -0.977034      4.979397      1.987183
  C       0.184017      4.197291      1.758524
  C       1.007275      3.850930      2.808363
  C       0.712090      4.283596      4.122894
  C      -0.408672      5.049239      4.371739
  C      -1.288599      5.405902      3.318612
  C      -7.229651      1.571144      5.074867
  C      -7.374072      0.352525      4.141306
  C      -8.785697      0.064970      3.734244
  N      -9.359824      0.938947      2.912526
  C     -10.620578      0.666557      2.490144
  N     -11.346233     -0.404561      2.752016
  C     -10.786926     -1.307387      3.611886
  C     -11.503706     -2.484709      3.940622
  C     -10.969971     -3.396215      4.827325
  C      -9.709471     -3.166409      5.427126
  C      -8.982618     -2.038636      5.108733
  C      -9.493692     -1.092519      4.184219
  H      -3.434941      2.663889      1.700276
  H      -1.735715      2.239086      1.984978
  H      -2.610885     -0.238983      2.205448
  H      -2.432672      0.496792      0.631131
  H      -6.711583      1.798845     -0.636149
  H      -8.378316     -2.072267      1.152457
  H      -7.507411     -3.795207      2.739386
  H      -5.156829     -3.648613      3.567967
  H      -3.689328     -1.797306      2.861090
  H      -4.982438      5.937176      4.484702
  H      -4.636197      6.447427      6.161063
  H      -3.285601      7.733857      4.658615
  H      -2.197115      6.674474      5.567855
  H      -3.472864      6.318439      0.364042
  H       0.394481      3.885386      0.734533
  H       1.899031      3.248031      2.627683
  H       1.381248      4.014505      4.941977
  H      -0.609944      5.389019      5.387847
  H      -7.854353      1.431495      5.978160
  H      -7.594862      2.461462      4.550237
  H      -6.802558      0.596985      3.236874
  H      -6.906433     -0.527021      4.598414
  H     -11.065475      1.415888      1.827774
  H     -12.480354     -2.636338      3.478714
  H     -11.523517     -4.302071      5.075309
  H      -9.308771     -3.892864      6.135964
  H      -8.006231     -1.875460      5.565677
  N      -5.429929      3.608286      3.324395
87
Coordinates from ORCA-job orca E -6085.288940390718
  N      -3.024412      2.004975      3.623581
  Mo     -4.530820      2.935388      4.547656
  N      -5.844514      1.747328      5.451164
  C      -5.492795      0.950556      6.623268
  C      -3.989469      0.711101      6.707974
  N      -3.261857      1.948397      6.418068
  C      -1.929265      1.761395      5.838381
  C      -2.026733      1.266196      4.396534
  C      -3.344863      2.970216      7.463340
  C      -3.200833      4.366102      6.858468
  N      -3.986180      4.515854      5.636705
  H      -1.029976      1.392565      3.932990
  H      -2.236132      0.177779      4.379893
  H      -1.434553      2.742577      5.834024
  H      -1.304244      1.074743      6.444379
  H      -3.529547      5.108926      7.609601
  H      -2.129220      4.572266      6.672570
  H      -4.335533      2.881595      7.930697
  H      -2.583298      2.821169      8.255162
  H      -5.992541     -0.035125      6.590050
  H      -5.863133      1.447486      7.542672
  H      -3.706532     -0.022231      5.939371
  H      -3.717347      0.287020      7.695367
  C      -2.787203      1.958996      2.182583
  C      -3.015955      0.572445      1.539521
  C      -4.451990      0.295194      1.169519
  N      -5.028575      1.203193      0.391768
  C      -6.307323      0.980568     -0.000135
  N      -7.076784     -0.046152      0.304588
  C      -6.520675     -0.980314      1.132178
  C      -7.321398     -2.064475      1.566472
  C      -6.809420     -2.998452      2.442353
  C      -5.475092     -2.892085      2.902492
  C      -4.669881     -1.846451      2.492305
  C      -5.169130     -0.865181      1.597601
  C      -4.225441      5.909377      5.282647
  C      -2.969267      6.685328      4.806885
  C      -2.462599      6.196057      3.478885
  N      -3.195965      6.534691      2.423550
  C      -2.795364      6.085811      1.207636
  N      -1.743057      5.339278      0.929125
  C      -0.961972      4.992019      1.992396
  C       0.194793      4.203590      1.763392
  C       1.008233      3.840034      2.815018
  C       0.707491      4.261624      4.131868
  C      -0.409309      5.032924      4.381094
  C      -1.279552      5.406889      3.326111
  C      -7.238991      1.575699      5.064293
  C      -7.388193      0.351446      4.138903
  C      -8.800083      0.065824      3.730946
  N      -9.374560      0.941903      2.911779
  C     -10.636801      0.672307      2.491827
  N     -11.364788     -0.396682      2.755766
  C     -10.805355     -1.301711      3.613086
  C     -11.526025     -2.475544      3.945726
  C     -10.992558     -3.388946      4.830597
  C      -9.727757     -3.165159      5.423486
  C      -8.997271     -2.040825      5.101376
  C      -9.508820     -1.091811      4.179954
  H      -3.450374      2.679791      1.690740
  H      -1.747716      2.265887      1.970448
  H      -2.581912     -0.219014      2.160740
  H      -2.446775      0.539341      0.594052
  H      -6.751127      1.766214     -0.619608
  H      -8.350339     -2.114964      1.207676
  H      -7.441759     -3.816624      2.796292
  H      -5.084891     -3.634940      3.600497
  H      -3.646595     -1.771485      2.863574
  H      -4.974205      5.942868      4.481881
  H      -4.633807      6.445262      6.161634
  H      -3.272665      7.734836      4.674398
  H      -2.190846      6.666409      5.580489
  H      -3.434596      6.369518      0.366146
  H       0.409898      3.900826      0.737628
  H       1.896678      3.232359      2.634059
  H       1.368797      3.978776      4.952694
  H      -0.614538      5.363673      5.399366
  H      -7.863460      1.444790      5.969129
  H      -7.601099      2.464036      4.534274
  H      -6.812856      0.587121      3.234597
  H      -6.925785     -0.527075      4.602976
  H     -11.081266      1.422351      1.830003
  H     -12.505484     -2.622796      3.488389
  H     -11.549868     -4.291260      5.083042
  H      -9.326538     -3.893660      6.129940
  H      -8.017615     -1.882869      5.553003
  N      -5.437831      3.620156      3.320486
87
Coordinates from ORCA-job orca E -6085.288955812459
  N      -3.034328      2.010505      3.609515
  Mo     -4.537651      2.938375      4.541119
  N      -5.850742      1.746180      5.440124
  C      -5.497693      0.944194      6.608320
  C      -3.994543      0.702618      6.688758
  N      -3.266724      1.941020      6.404253
  C      -1.935100      1.757027      5.821568
  C      -2.033941      1.269758      4.377013
  C      -3.348290      2.957084      7.455220
  C      -3.204402      4.356455      6.858370
  N      -3.987481      4.513018      5.636088
  H      -1.037933      1.401490      3.913220
  H      -2.240637      0.180883      4.353861
  H      -1.440439      2.738212      5.821632
  H      -1.309102      1.067294      6.423050
  H      -3.534826      5.094936      7.613071
  H      -2.132548      4.564195      6.675833
  H      -4.338372      2.865928      7.923265
  H      -2.585763      2.803591      8.245279
  H      -5.998525     -0.040785      6.572903
  H      -5.865357      1.438052      7.530414
  H      -3.713445     -0.026982      5.915923
  H      -3.721113      0.273190      7.673514
  C      -2.799201      1.974322      2.167973
  C      -3.013937      0.589182      1.517934
  C      -4.450259      0.290370      1.165798
  N      -5.047713      1.186206      0.389694
  C      -6.328149      0.944693      0.014709
  N      -7.080464     -0.090075      0.334717
  C      -6.502795     -1.011084      1.162436
  C      -7.284837     -2.101139      1.615183
  C      -6.750675     -3.021380      2.492473
  C      -5.412551     -2.894610      2.936105
  C      -4.625456     -1.842296      2.508189
  C      -5.147429     -0.875639      1.610636
  C      -4.222250      5.908718      5.287565
  C      -2.963087      6.684650      4.819118
  C      -2.454083      6.204689      3.488536
  N      -3.179822      6.559651      2.433192
  C      -2.775785      6.121478      1.214474
  N      -1.727305      5.370605      0.933139
  C      -0.953857      5.006759      1.996374
  C       0.199273      4.213756      1.764540
  C       1.005691      3.834611      2.816013
  C       0.701573      4.244850      4.135639
  C      -0.411998      5.019928      4.387703
  C      -1.275174      5.409787      3.332874
  C      -7.245894      1.576763      5.054582
  C      -7.398213      0.351400      4.131020
  C      -8.810636      0.070321      3.721238
  N      -9.383054      0.950320      2.904796
  C     -10.648176      0.688023      2.488681
  N     -11.382913     -0.375135      2.757252
  C     -10.825565     -1.284374      3.611257
  C     -11.554400     -2.451558      3.949509
  C     -11.022843     -3.369591      4.830689
  C      -9.751332     -3.157562      5.413391
  C      -9.013431     -2.039562      5.086310
  C      -9.523697     -1.085011      4.169787
  H      -3.471445      2.690350      1.681465
  H      -1.763643      2.293367      1.954112
  H      -2.555773     -0.199787      2.124824
  H      -2.458829      0.573036      0.563648
  H      -6.790096      1.721592     -0.602510
  H      -8.317498     -2.167027      1.269899
  H      -7.368119     -3.844894      2.860054
  H      -5.005029     -3.626327      3.635985
  H      -3.599124     -1.750005      2.866992
  H      -4.969099      5.947705      4.485276
  H      -4.631680      6.441418      6.168037
  H      -3.264213      7.735617      4.693374
  H      -2.186224      6.659223      5.594205
  H      -3.408712      6.418581      0.372862
  H       0.417304      3.920299      0.736693
  H       1.891417      3.223641      2.632850
  H       1.357175      3.949373      4.956598
  H      -0.619872      5.341007      5.408518
  H      -7.869676      1.448773      5.960345
  H      -7.606755      2.465108      4.523725
  H      -6.818964      0.583464      3.228419
  H      -6.940925     -0.527981      4.598427
  H     -11.089487      1.439608      1.826522
  H     -12.538291     -2.590166      3.499047
  H     -11.586993     -4.266162      5.088339
  H      -9.350701     -3.890359      6.115743
  H      -8.028462     -1.891472      5.529527
  N      -5.445894      3.630926      3.319229
87
Coordinates from ORCA-job orca E -6085.289550021376
  N      -3.049255      2.017417      3.600186
  Mo     -4.540455      2.951732      4.542652
  N      -5.860332      1.765553      5.440038
  C      -5.507044      0.949841      6.599258
  C      -4.004909      0.696903      6.672505
  N      -3.268663      1.931648      6.393398
  C      -1.940889      1.741566      5.803264
  C      -2.051707      1.263152      4.357133
  C      -3.337719      2.941286      7.451496
  C      -3.186110      4.343415      6.863582
  N      -3.975884      4.514670      5.647397
  H      -1.057755      1.385707      3.886617
  H      -2.270848      0.176878      4.331372
  H      -1.438576      2.718874      5.806554
  H      -1.317353      1.042722      6.396523
  H      -3.506777      5.078369      7.625914
  H      -2.114029      4.546083      6.676302
  H      -4.326841      2.855072      7.922504
  H      -2.574438      2.775416      8.238231
  H      -6.015168     -0.031084      6.556062
  H      -5.868374      1.437138      7.527411
  H      -3.732476     -0.028963      5.893006
  H      -3.730179      0.258187      7.652715
  C      -2.821245      1.981062      2.159190
  C      -3.022843      0.591887      1.512689
  C      -4.456072      0.265756      1.177718
  N      -5.071323      1.133031      0.382909
  C      -6.341027      0.849488     -0.000961
  N      -7.057958     -0.213983      0.306966
  C      -6.460407     -1.110278      1.146878
  C      -7.202166     -2.238044      1.575651
  C      -6.650790     -3.132847      2.468208
  C      -5.333999     -2.943242      2.950967
  C      -4.582866     -1.859190      2.539534
  C      -5.124653     -0.914620      1.630400
  C      -4.210518      5.913785      5.314562
  C      -2.953867      6.692178      4.845538
  C      -2.451993      6.218393      3.510883
  N      -3.192057      6.563178      2.462283
  C      -2.801297      6.118426      1.241594
  N      -1.748311      5.377317      0.951420
  C      -0.961002      5.022940      2.008048
  C       0.192207      4.233039      1.767630
  C       1.008993      3.858422      2.812999
  C       0.714038      4.268420      4.134870
  C      -0.399645      5.040405      4.395140
  C      -1.272273      5.426797      3.346494
  C      -7.260309      1.613775      5.063169
  C      -7.427993      0.405950      4.119677
  C      -8.846058      0.128688      3.729619
  N      -9.427544      1.013752      2.925655
  C     -10.694613      0.750282      2.516262
  N     -11.425931     -0.315104      2.785373
  C     -10.858418     -1.230823      3.626051
  C     -11.582190     -2.402625      3.960035
  C     -11.039451     -3.329542      4.824945
  C      -9.761683     -3.121638      5.395464
  C      -9.029574     -1.997820      5.073936
  C      -9.551134     -1.034296      4.173258
  H      -3.496703      2.694128      1.672167
  H      -1.786518      2.303784      1.946599
  H      -2.549066     -0.188301      2.120150
  H      -2.476566      0.586197      0.553680
  H      -6.812778      1.594456     -0.649329
  H      -8.219878     -2.352224      1.199911
  H      -7.238845     -3.984621      2.816847
  H      -4.911440     -3.658472      3.658897
  H      -3.569541     -1.726246      2.920108
  H      -4.961753      5.961263      4.516738
  H      -4.613643      6.439933      6.201748
  H      -3.254970      7.744059      4.727857
  H      -2.173164      6.659670      5.616039
  H      -3.437972      6.419171      0.403984
  H       0.402213      3.938532      0.738374
  H       1.895155      3.250134      2.623176
  H       1.377562      3.976706      4.950738
  H      -0.600134      5.363478      5.416574
  H      -7.879119      1.476941      5.970674
  H      -7.616421      2.513575      4.548163
  H      -6.866078      0.653405      3.209683
  H      -6.960927     -0.481250      4.562893
  H     -11.147954      1.510404      1.872155
  H     -12.570495     -2.538016      3.518323
  H     -11.598426     -4.231282      5.077927
  H      -9.353178     -3.860272      6.087095
  H      -8.041627     -1.851897      5.510721
  N      -5.444987      3.659455      3.326981
87
Coordinates from ORCA-job orca E -6085.290175020728
  N      -3.038575      2.036243      3.543163
  Mo     -4.526744      2.953894      4.501088
  N      -5.857129      1.748972      5.358536
  C      -5.507381      0.894511      6.491938
  C      -4.005207      0.636792      6.566542
  N      -3.263643      1.876931      6.326836
  C      -1.934146      1.699049      5.735985
  C      -2.046724      1.256710      4.279773
  C      -3.333242      2.857084      7.412363
  C      -3.175948      4.274643      6.864974
  N      -3.964544      4.483245      5.653451
  H      -1.053279      1.377987      3.807927
  H      -2.278557      0.173996      4.232776
  H      -1.427610      2.673693      5.765358
  H      -1.315030      0.980769      6.310003
  H      -3.497252      4.986614      7.648659
  H      -2.103622      4.484410      6.686364
  H      -4.325146      2.762006      7.875797
  H      -2.576504      2.664234      8.199081
  H      -6.017310     -0.083386      6.413643
  H      -5.873835      1.350905      7.433860
  H      -3.730853     -0.065860      5.766511
  H      -3.735289      0.167915      7.533839
  C      -2.822247      1.999991      2.104414
  C      -3.018983      0.600462      1.481951
  C      -4.455976      0.243175      1.220722
  N      -5.102507      1.036063      0.373854
  C      -6.374027      0.700547      0.037680
  N      -7.055425     -0.361979      0.423004
  C      -6.425170     -1.181312      1.315063
  C      -7.120169     -2.312309      1.811570
  C      -6.536068     -3.124021      2.760552
  C      -5.233773     -2.846048      3.238382
  C      -4.523480     -1.767215      2.752193
  C      -5.098306     -0.905426      1.782858
  C      -4.205050      5.889962      5.364533
  C      -2.954985      6.683891      4.909248
  C      -2.462142      6.236486      3.563988
  N      -3.224072      6.575815      2.529588
  C      -2.853697      6.133726      1.301604
  N      -1.796649      5.407044      0.990646
  C      -0.988206      5.056403      2.033376
  C       0.162703      4.270666      1.772130
  C       0.995793      3.893209      2.804173
  C       0.717422      4.292883      4.132926
  C      -0.394449      5.060082      4.413286
  C      -1.281696      5.451371      3.378158
  C      -7.261299      1.620067      4.983584
  C      -7.448913      0.461755      3.981185
  C      -8.879223      0.188883      3.637574
  N      -9.491219      1.095912      2.882978
  C     -10.774883      0.845793      2.519623
  N     -11.503962     -0.216848      2.804175
  C     -10.904883     -1.156424      3.595982
  C     -11.630213     -2.322422      3.948253
  C     -11.058624     -3.273305      4.767243
  C      -9.746695     -3.097565      5.267584
  C      -9.014503     -1.977323      4.930221
  C      -9.568409     -0.986449      4.079483
  H      -3.502881      2.708371      1.616502
  H      -1.787247      2.321822      1.889685
  H      -2.520225     -0.158030      2.098764
  H      -2.506520      0.591459      0.505815
  H      -6.863222      1.368578     -0.678015
  H      -8.128350     -2.495578      1.437461
  H      -7.085920     -3.978938      3.154920
  H      -4.784210     -3.499674      3.987912
  H      -3.516243     -1.575583      3.120620
  H      -4.958953      5.956997      4.570429
  H      -4.605442      6.392393      6.266368
  H      -3.260306      7.737044      4.816778
  H      -2.169347      6.632843      5.672870
  H      -3.498675      6.445107      0.473984
  H       0.358454      3.982359      0.738243
  H       1.880920      3.288704      2.598222
  H       1.393256      3.999137      4.937773
  H      -0.582621      5.378005      5.438216
  H      -7.873935      1.444710      5.887836
  H      -7.614663      2.545980      4.514016
  H      -6.927455      0.758972      3.060356
  H      -6.956364     -0.441953      4.361038
  H     -11.256972      1.627516      1.923821
  H     -12.643551     -2.432345      3.559363
  H     -11.620052     -4.170355      5.037329
  H      -9.315655     -3.853217      5.926385
  H      -8.005563     -1.852851      5.322557
  N      -5.415705      3.698836      3.296548
87
Coordinates from ORCA-job orca E -6085.290801869276
  N      -3.058045      2.048819      3.536205
  Mo     -4.538998      2.969816      4.500044
  N      -5.875824      1.765276      5.347281
  C      -5.526668      0.895129      6.468981
  C      -4.024824      0.633089      6.542006
  N      -3.279850      1.874308      6.316894
  C      -1.949657      1.702458      5.726535
  C      -2.060842      1.269975      4.267327
  C      -3.349934      2.844899      7.410956
  C      -3.186165      4.266539      6.876244
  N      -3.971530      4.488384      5.665082
  H      -1.068378      1.398069      3.794928
  H      -2.287349      0.186649      4.214914
  H      -1.444767      2.677638      5.763366
  H      -1.329793      0.980318      6.295030
  H      -3.507181      4.972500      7.665676
  H      -2.113008      4.476026      6.702300
  H      -4.343948      2.749191      7.869952
  H      -2.597156      2.641990      8.198964
  H      -6.039323     -0.080350      6.378779
  H      -5.891649      1.340184      7.416883
  H      -3.750968     -0.061947      5.735085
  H      -3.757539      0.153246      7.504607
  C      -2.841272      2.027058      2.095615
  C      -3.007143      0.632419      1.450984
  C      -4.435886      0.231381      1.212468
  N      -5.121852      1.003653      0.376986
  C      -6.388880      0.629381      0.064846
  N      -7.032838     -0.449491      0.468786
  C      -6.361692     -1.247900      1.349929
  C      -7.013115     -2.397696      1.861793
  C      -6.387835     -3.188344      2.802129
  C      -5.087856     -2.868142      3.259052
  C      -4.420628     -1.768588      2.759010
  C      -5.036075     -0.930788      1.793443
  C      -4.202264      5.897728      5.383390
  C      -2.947489      6.680589      4.921231
  C      -2.467685      6.218953      3.576022
  N      -3.232939      6.558527      2.544101
  C      -2.875338      6.103607      1.317156
  N      -1.835725      5.352010      1.006543
  C      -1.022960      5.001950      2.046225
  C       0.114769      4.197585      1.784134
  C       0.952591      3.822318      2.813119
  C       0.692994      4.243157      4.139034
  C      -0.405573      5.029205      4.420133
  C      -1.297136      5.419314      3.388287
  C      -7.281693      1.651736      4.974618
  C      -7.476643      0.534945      3.927976
  C      -8.912520      0.255430      3.613480
  N      -9.551960      1.174593      2.897045
  C     -10.847367      0.928467      2.575076
  N     -11.564870     -0.140393      2.865551
  C     -10.936244     -1.093837      3.616591
  C     -11.647630     -2.267468      3.972394
  C     -11.044302     -3.235349      4.747602
  C      -9.714565     -3.067686      5.201483
  C      -8.996699     -1.939328      4.861107
  C      -9.582528     -0.931883      4.052621
  H      -3.535197      2.728007      1.616299
  H      -1.812299      2.371701      1.884310
  H      -2.473688     -0.120300      2.043876
  H      -2.516501      0.660607      0.464853
  H      -6.922503      1.296497     -0.619076
  H      -8.022219     -2.612109      1.507491
  H      -6.904519     -4.058645      3.208617
  H      -4.607424     -3.502802      4.005699
  H      -3.416330     -1.540491      3.115290
  H      -4.958982      5.973431      4.592846
  H      -4.593535      6.402000      6.288248
  H      -3.244602      7.735905      4.826125
  H      -2.157933      6.624595      5.680727
  H      -3.535408      6.396746      0.494838
  H       0.296579      3.893557      0.752228
  H       1.827312      3.203021      2.606552
  H       1.371913      3.949491      4.941347
  H      -0.581222      5.360959      5.442942
  H      -7.890165      1.443264      5.874318
  H      -7.634912      2.595794      4.542206
  H      -6.984021      0.878388      3.007959
  H      -6.961362     -0.375251      4.259969
  H     -11.345133      1.710758      1.992971
  H     -12.674479     -2.370692      3.618775
  H     -11.593135     -4.139674      5.017885
  H      -9.256704     -3.838100      5.824190
  H      -7.971692     -1.824892      5.212735
  N      -5.418600      3.726124      3.295829
87
Coordinates from ORCA-job orca E -6085.290288566182
  N      -3.083500      1.966339      3.514569
  Mo     -4.539672      2.922874      4.480091
  N      -5.894566      1.744389      5.331968
  C      -5.553038      0.859984      6.444059
  C      -4.054048      0.578921      6.513437
  N      -3.292885      1.811950      6.294093
  C      -1.964706      1.630382      5.703783
  C      -2.082447      1.191214      4.246929
  C      -3.354442      2.781023      7.389825
  C      -3.174968      4.202529      6.859884
  N      -3.954747      4.435159      5.647428
  H      -1.091983      1.312705      3.768613
  H      -2.310907      0.108355      4.204749
  H      -1.455169      2.603128      5.735924
  H      -1.347473      0.906468      6.273336
  H      -3.493410      4.907773      7.651265
  H      -2.099923      4.406151      6.690474
  H      -4.351326      2.695176      7.845065
  H      -2.607111      2.567444      8.180311
  H      -6.078502     -0.108119      6.345910
  H      -5.910006      1.300797      7.397047
  H      -3.789259     -0.116569      5.703897
  H      -3.793613      0.091394      7.474033
  C      -2.884918      1.925801      2.067082
  C      -3.045824      0.531444      1.413315
  C      -4.471842      0.099147      1.210897
  N      -5.193028      0.851668      0.386152
  C      -6.462108      0.455863      0.113185
  N      -7.080805     -0.623736      0.552353
  C      -6.373325     -1.402529      1.422682
  C      -6.996297     -2.551505      1.969154
  C      -6.335495     -3.321838      2.901628
  C      -5.027367     -2.979707      3.318323
  C      -4.389775     -1.876449      2.787103
  C      -5.040012     -1.063177      1.823518
  C      -4.204815      5.845957      5.388119
  C      -2.966100      6.672148      4.951272
  C      -2.457805      6.251518      3.602471
  N      -3.233284      6.567617      2.570792
  C      -2.835822      6.167160      1.337491
  N      -1.748206      5.489354      1.020804
  C      -0.918881      5.175950      2.058997
  C       0.281082      4.470766      1.787790
  C       1.139225      4.138928      2.814703
  C       0.840534      4.509330      4.147160
  C      -0.317666      5.201299      4.437192
  C      -1.232001      5.541007      3.407523
  C      -7.302386      1.665624      4.963780
  C      -7.515493      0.601485      3.868928
  C      -8.958719      0.334028      3.578844
  N      -9.608308      1.267004      2.889097
  C     -10.915053      1.038089      2.603292
  N     -11.634634     -0.027699      2.900924
  C     -10.993811     -0.995637      3.622484
  C     -11.702741     -2.170505      3.978915
  C     -11.083381     -3.155377      4.719766
  C      -9.742567     -3.000417      5.143614
  C      -9.027667     -1.871679      4.801766
  C      -9.627304     -0.850835      4.021872
  H      -3.587822      2.621156      1.594494
  H      -1.861414      2.275140      1.838607
  H      -2.476781     -0.216618      1.975189
  H      -2.592080      0.588149      0.411799
  H      -7.040419      1.131849     -0.523842
  H      -8.013975     -2.780134      1.650494
  H      -6.832514     -4.191660      3.337367
  H      -4.520998     -3.593774      4.065029
  H      -3.381789     -1.625485      3.119616
  H      -4.959279      5.923518      4.595798
  H      -4.611172      6.324700      6.300221
  H      -3.296974      7.718739      4.872281
  H      -2.181867      6.629916      5.717820
  H      -3.523532      6.406782      0.520630
  H       0.493148      4.206757      0.750719
  H       2.061284      3.595275      2.601024
  H       1.535988      4.251844      4.947840
  H      -0.524640      5.496575      5.465658
  H      -7.910896      1.427596      5.855788
  H      -7.642412      2.632968      4.574158
  H      -7.046291      0.990803      2.956330
  H      -6.989333     -0.319917      4.150343
  H     -11.412550      1.820450      2.020880
  H     -12.738460     -2.262779      3.649062
  H     -11.626550     -4.062821      4.985177
  H      -9.270721     -3.785376      5.737182
  H      -7.990121     -1.772453      5.120179
  N      -5.402536      3.686443      3.268526
87
Coordinates from ORCA-job orca E -6085.291381889485
  N      -3.087612      2.021520      3.482755
  Mo     -4.552734      2.946474      4.465196
  N      -5.893664      1.741646      5.301973
  C      -5.541106      0.842638      6.398560
  C      -4.039122      0.576812      6.460173
  N      -3.291556      1.821034      6.259564
  C      -1.962264      1.663069      5.664479
  C      -2.075534      1.247699      4.199946
  C      -3.361886      2.772563      7.370124
  C      -3.195403      4.203286      6.860896
  N      -3.977641      4.446542      5.652104
  H      -1.087378      1.392622      3.723382
  H      -2.288540      0.162520      4.137194
  H      -1.463205      2.640683      5.712622
  H      -1.336411      0.936878      6.221453
  H      -3.518837      4.894785      7.662245
  H      -2.121972      4.417880      6.693485
  H      -4.357379      2.670713      7.824901
  H      -2.611579      2.554395      8.156500
  H      -6.055557     -0.129620      6.283917
  H      -5.902145      1.262666      7.359419
  H      -3.768791     -0.102159      5.638619
  H      -3.771420      0.076021      7.411928
  C      -2.885629      2.014899      2.037185
  C      -3.024986      0.629361      1.363969
  C      -4.445225      0.171787      1.179299
  N      -5.178779      0.890826      0.335835
  C      -6.443058      0.469915      0.078694
  N      -7.039836     -0.614056      0.537663
  C      -6.319840     -1.357368      1.428582
  C      -6.921220     -2.504899      2.001987
  C      -6.247952     -3.237432      2.955945
  C      -4.948374     -2.858349      3.367543
  C      -4.330348     -1.758053      2.808014
  C      -4.994038     -0.982790      1.822725
  C      -4.218227      5.859745      5.400329
  C      -2.967661      6.666334      4.965245
  C      -2.464681      6.226163      3.620995
  N      -3.225920      6.559185      2.584047
  C      -2.845334      6.124004      1.357102
  N      -1.781394      5.405594      1.049823
  C      -0.969904      5.067299      2.094376
  C       0.194894      4.301033      1.836028
  C       1.029819      3.935480      2.870705
  C       0.741264      4.329326      4.198718
  C      -0.383411      5.079082      4.476504
  C      -1.271898      5.458749      3.438164
  C      -7.301322      1.652781      4.935089
  C      -7.510041      0.586520      3.839826
  C      -8.953218      0.313185      3.555703
  N      -9.603577      1.232974      2.849050
  C     -10.911155      0.999363      2.570441
  N     -11.634724     -0.053593      2.901735
  C     -10.993460     -1.007489      3.641581
  C     -11.707078     -2.167739      4.034532
  C     -11.088773     -3.136363      4.797249
  C      -9.742716     -2.980534      5.204149
  C      -9.022885     -1.866147      4.826456
  C      -9.622906     -0.860614      4.026669
  H      -3.599642      2.707165      1.576006
  H      -1.866903      2.383396      1.816591
  H      -2.429968     -0.114877      1.905543
  H      -2.588919      0.713406      0.356350
  H      -7.024466      1.106219     -0.595466
  H      -7.932716     -2.762652      1.685884
  H      -6.727107     -4.107235      3.409870
  H      -4.431349     -3.444026      4.129565
  H      -3.327319     -1.480552      3.133180
  H      -4.970220      5.947334      4.606655
  H      -4.620035      6.339832      6.313766
  H      -3.279651      7.718146      4.880016
  H      -2.186877      6.612798      5.734263
  H      -3.507827      6.403351      0.531955
  H       0.398834      4.017392      0.802500
  H       1.925017      3.345193      2.666861
  H       1.417858      4.043141      5.005726
  H      -0.583011      5.389237      5.502043
  H      -7.906625      1.408596      5.827702
  H      -7.649741      2.618495      4.548791
  H      -7.043737      0.975945      2.925178
  H      -6.980133     -0.332251      4.122798
  H     -11.414071      1.778408      1.988163
  H     -12.746479     -2.260975      3.716735
  H     -11.637390     -4.031446      5.093997
  H      -9.271780     -3.751866      5.815991
  H      -7.983086     -1.764267      5.136126
  N      -5.426335      3.720456      3.267868
87
Coordinates from ORCA-job orca E -6085.291610513807
  N      -3.083599      2.039926      3.465793
  Mo     -4.559049      2.942117      4.455985
  N      -5.889355      1.720535      5.284737
  C      -5.529523      0.812756      6.370712
  C      -4.025030      0.561262      6.429758
  N      -3.289895      1.814531      6.242058
  C      -1.957812      1.678307      5.647688
  C      -2.059478      1.277522      4.177647
  C      -3.374741      2.754018      7.361619
  C      -3.220746      4.190979      6.867107
  N      -3.997269      4.437441      5.655362
  H      -1.072653      1.448506      3.707070
  H      -2.250232      0.189311      4.100049
  H      -1.471592      2.661786      5.706767
  H      -1.323600      0.955420      6.199464
  H      -3.555449      4.872090      7.672681
  H      -2.148772      4.416860      6.708113
  H      -4.370968      2.637507      7.811103
  H      -2.625066      2.536487      8.148758
  H      -6.032664     -0.163576      6.240578
  H      -5.897286      1.215531      7.336442
  H      -3.747865     -0.107110      5.602159
  H      -3.753551      0.053486      7.376850
  C      -2.871439      2.061056      2.021859
  C      -3.001509      0.691653      1.314430
  C      -4.417559      0.228215      1.111140
  N      -5.132215      0.925928      0.234261
  C      -6.390556      0.498504     -0.039335
  N      -6.995712     -0.576758      0.429981
  C      -6.295385     -1.296606      1.355372
  C      -6.908181     -2.429877      1.945035
  C      -6.255294     -3.135655      2.933290
  C      -4.964407     -2.745140      3.361564
  C      -4.334734     -1.660299      2.784937
  C      -4.978804     -0.911245      1.768106
  C      -4.235590      5.851957      5.406926
  C      -2.979453      6.655046      4.979900
  C      -2.470722      6.208430      3.639637
  N      -3.220237      6.549851      2.596959
  C      -2.839321      6.104437      1.373774
  N      -1.786204      5.366613      1.075614
  C      -0.987215      5.018001      2.126224
  C       0.163018      4.226500      1.878295
  C       0.985424      3.850325      2.919128
  C       0.699543      4.259559      4.242986
  C      -0.411086      5.033536      4.510696
  C      -1.288709      5.422130      3.466491
  C      -7.292846      1.612997      4.907004
  C      -7.488407      0.525047      3.829620
  C      -8.930176      0.249811      3.540014
  N      -9.561630      1.133037      2.771710
  C     -10.868883      0.898253      2.492451
  N     -11.609053     -0.123997      2.878279
  C     -10.987761     -1.039187      3.681372
  C     -11.720782     -2.163003      4.138563
  C     -11.123599     -3.089630      4.967284
  C      -9.778385     -2.928116      5.375447
  C      -9.039355     -1.849312      4.935777
  C      -9.619317     -0.885953      4.071562
  H      -3.584599      2.760553      1.570110
  H      -1.852369      2.435451      1.814588
  H      -2.397198     -0.063032      1.832861
  H      -2.568097      0.811519      0.309218
  H      -6.954848      1.114299     -0.746381
  H      -7.912519     -2.697206      1.614295
  H      -6.742447     -3.994664      3.398588
  H      -4.462643     -3.310596      4.148667
  H      -3.337242     -1.374976      3.119430
  H      -4.982930      5.943599      4.609361
  H      -4.641411      6.329188      6.320089
  H      -3.286388      7.707901      4.890150
  H      -2.204431      6.600481      5.754611
  H      -3.490909      6.393683      0.543404
  H       0.366162      3.932343      0.847529
  H       1.869605      3.241070      2.723169
  H       1.367296      3.966055      5.054698
  H      -0.607402      5.355582      5.533052
  H      -7.903241      1.376294      5.798472
  H      -7.646265      2.570488      4.505112
  H      -7.010622      0.892225      2.911991
  H      -6.964826     -0.387687      4.141726
  H     -11.356382      1.649256      1.862247
  H     -12.758638     -2.261660      3.817308
  H     -11.688874     -3.955613      5.315786
  H      -9.324160     -3.665549      6.039464
  H      -8.001248     -1.740767      5.249382
  N      -5.439645      3.717165      3.264268
87
Coordinates from ORCA-job orca E -6085.291751138294
  N      -3.096121      2.033536      3.439608
  Mo     -4.563963      2.933771      4.441573
  N      -5.900350      1.708989      5.254197
  C      -5.542592      0.775413      6.318748
  C      -4.038405      0.520129      6.373613
  N      -3.300262      1.775066      6.210171
  C      -1.967524      1.647106      5.616056
  C      -2.067756      1.266803      4.140325
  C      -3.386344      2.696719      7.344398
  C      -3.226734      4.141428      6.873979
  N      -3.996614      4.409830      5.662453
  H      -1.081998      1.448181      3.671480
  H      -2.253613      0.178828      4.048400
  H      -1.481080      2.629421      5.689805
  H      -1.333886      0.916256      6.157853
  H      -3.564398      4.809701      7.689061
  H      -2.153675      4.368446      6.724461
  H      -4.384569      2.576072      7.788270
  H      -2.640364      2.464147      8.130716
  H      -6.047226     -0.196771      6.165303
  H      -5.910753      1.156097      7.293245
  H      -3.762243     -0.132927      5.533556
  H      -3.768926     -0.006546      7.310962
  C      -2.893836      2.064558      1.995567
  C      -3.004286      0.695177      1.283727
  C      -4.411217      0.191055      1.119157
  N      -5.157288      0.840508      0.231094
  C      -6.408520      0.371967     -0.007124
  N      -6.977093     -0.703713      0.505322
  C      -6.244033     -1.373898      1.442364
  C      -6.815494     -2.505103      2.076273
  C      -6.129252     -3.159189      3.077453
  C      -4.845465     -2.717045      3.476127
  C      -4.255534     -1.634005      2.855758
  C      -4.934034     -0.938041      1.824047
  C      -4.233480      5.828758      5.438445
  C      -2.977727      6.640297      5.025616
  C      -2.473157      6.222708      3.674500
  N      -3.226935      6.585937      2.642340
  C      -2.850665      6.167431      1.408253
  N      -1.799384      5.435441      1.090295
  C      -0.996082      5.064724      2.130009
  C       0.152839      4.278540      1.860432
  C       0.981160      3.882729      2.889236
  C       0.702608      4.266252      4.222317
  C      -0.407309      5.033596      4.511272
  C      -1.291011      5.441643      3.479691
  C      -7.306186      1.622805      4.880946
  C      -7.511847      0.567682      3.772405
  C      -8.955764      0.298227      3.491295
  N      -9.590361      1.184163      2.728698
  C     -10.903350      0.958216      2.468306
  N     -11.646791     -0.055807      2.869540
  C     -11.021066     -0.974426      3.665306
  C     -11.757160     -2.089076      4.139764
  C     -11.154129     -3.019696      4.959845
  C      -9.798899     -2.872861      5.339600
  C      -9.057393     -1.802414      4.883917
  C      -9.644932     -0.833093      4.031525
  H      -3.621214      2.754538      1.551480
  H      -1.881934      2.455182      1.782609
  H      -2.363487     -0.045135      1.779387
  H      -2.604713      0.837143      0.267828
  H      -7.000266      0.949441     -0.723996
  H      -7.815365     -2.812791      1.767776
  H      -6.583900     -4.017556      3.575363
  H      -4.317168     -3.241858      4.273949
  H      -3.262590     -1.308949      3.166183
  H      -4.980803      5.935292      4.642741
  H      -4.639141      6.289609      6.360055
  H      -3.285384      7.694619      4.958570
  H      -2.200874      6.569973      5.797159
  H      -3.505596      6.474393      0.586939
  H       0.350840      4.005199      0.822946
  H       1.864583      3.278002      2.676557
  H       1.375234      3.957848      5.024399
  H      -0.597939      5.335898      5.540671
  H      -7.914920      1.364923      5.767825
  H      -7.654763      2.594050      4.508718
  H      -7.044145      0.962194      2.861318
  H      -6.985100     -0.352899      4.054920
  H     -11.393549      1.710303      1.841500
  H     -12.801906     -2.177495      3.838494
  H     -11.722176     -3.878025      5.322753
  H      -9.339455     -3.614021      5.995824
  H      -8.012105     -1.703865      5.176762
  N      -5.438699      3.727448      3.257763
87
Coordinates from ORCA-job orca E -6085.291749569571
  N      -3.066120      1.996511      3.448655
  Mo     -4.542962      2.900533      4.435885
  N      -5.877520      1.678248      5.254121
  C      -5.516146      0.741089      6.313779
  C      -4.008799      0.500704      6.378737
  N      -3.280255      1.761891      6.218105
  C      -1.942628      1.646299      5.633988
  C      -2.028493      1.253246      4.161110
  C      -3.382696      2.687453      7.347718
  C      -3.233296      4.131171      6.871326
  N      -4.004844      4.387599      5.658036
  H      -1.043544      1.444356      3.694927
  H      -2.196090      0.161831      4.080428
  H      -1.468594      2.635093      5.704123
  H      -1.303555      0.927035      6.184694
  H      -3.577463      4.799375      7.683735
  H      -2.162168      4.368194      6.720791
  H      -4.383561      2.560917      7.783981
  H      -2.641421      2.464164      8.141083
  H      -6.009895     -0.234568      6.146888
  H      -5.894656      1.109393      7.289033
  H      -3.721617     -0.151135      5.541511
  H      -3.741455     -0.022526      7.318701
  C      -2.868990      1.991553      2.004164
  C      -2.999967      0.611941      1.309728
  C      -4.410872      0.130029      1.119032
  N      -5.139640      0.802313      0.233683
  C      -6.400759      0.364090     -0.010700
  N      -6.996181     -0.700827      0.494175
  C      -6.277654     -1.399868      1.420840
  C      -6.871024     -2.529730      2.038134
  C      -6.192353     -3.219614      3.020573
  C      -4.895542     -2.816231      3.416775
  C      -4.287459     -1.733322      2.815068
  C      -4.958050     -0.998631      1.806020
  C      -4.267244      5.802432      5.436057
  C      -3.026314      6.641428      5.033421
  C      -2.508949      6.237984      3.682914
  N      -3.273350      6.578509      2.651121
  C      -2.884126      6.173692      1.416612
  N      -1.808521      5.478553      1.098033
  C      -0.994400      5.132157      2.137777
  C       0.180223      4.385831      1.867151
  C       1.021353      4.016934      2.895616
  C       0.728889      4.386430      4.229832
  C      -0.407049      5.114079      4.520335
  C      -1.302247      5.495869      3.488182
  C      -7.282783      1.592785      4.875946
  C      -7.492262      0.578921      3.729460
  C      -8.939956      0.315602      3.462011
  N      -9.568661      1.189781      2.680944
  C     -10.886537      0.975784      2.436375
  N     -11.640671     -0.016707      2.869808
  C     -11.020950     -0.923197      3.683969
  C     -11.768088     -2.015966      4.190700
  C     -11.170366     -2.936974      5.025160
  C      -9.808517     -2.802703      5.386950
  C      -9.056447     -1.752150      4.901570
  C      -9.640086     -0.792236      4.036040
  H      -3.586534      2.684999      1.549377
  H      -1.851123      2.361948      1.783496
  H      -2.389323     -0.137654      1.829913
  H      -2.577325      0.736894      0.301347
  H      -6.977270      0.959581     -0.725248
  H      -7.878560     -2.810960      1.728768
  H      -6.660883     -4.077847      3.504568
  H      -4.371888     -3.371560      4.196831
  H      -3.283213     -1.441333      3.120239
  H      -5.012540      5.899164      4.637277
  H      -4.685393      6.251111      6.357999
  H      -3.355358      7.689505      4.969020
  H      -2.251963      6.583864      5.808249
  H      -3.545664      6.465449      0.595128
  H       0.388544      4.122501      0.829088
  H       1.924987      3.443163      2.681992
  H       1.411724      4.099701      5.031289
  H      -0.609879      5.406874      5.550276
  H      -7.889842      1.298828      5.752641
  H      -7.636199      2.575814      4.540187
  H      -7.041598      1.008444      2.825952
  H      -6.956883     -0.347716      3.974744
  H     -11.371159      1.719622      1.795653
  H     -12.817013     -2.095763      3.901654
  H     -11.748278     -3.778660      5.412008
  H      -9.353324     -3.536184      6.054624
  H      -8.006740     -1.660315      5.181881
  N      -5.412981      3.672324      3.234266
87
Coordinates from ORCA-job orca E -6085.291951263992
  N      -3.074501      2.018114      3.427001
  Mo     -4.552303      2.905226      4.428492
  N      -5.874940      1.669257      5.245153
  C      -5.502224      0.722045      6.291826
  C      -3.993028      0.493114      6.346995
  N      -3.275168      1.761151      6.195418
  C      -1.938977      1.660826      5.605376
  C      -2.026119      1.280360      4.128926
  C      -3.381470      2.676277      7.333191
  C      -3.242284      4.125155      6.868931
  N      -4.014584      4.386411      5.657164
  H      -1.044999      1.488912      3.661864
  H      -2.180459      0.187779      4.036886
  H      -1.472328      2.652659      5.682196
  H      -1.292051      0.942316      6.147953
  H      -3.590866      4.784785      7.686413
  H      -2.172569      4.369588      6.720768
  H      -4.380355      2.539185      7.770769
  H      -2.636438      2.451786      8.122708
  H      -5.987829     -0.255908      6.114870
  H      -5.880182      1.075191      7.272921
  H      -3.705046     -0.147902      5.501808
  H      -3.717135     -0.037590      7.280251
  C      -2.884039      2.028607      1.981619
  C      -3.002591      0.653129      1.277877
  C      -4.409509      0.153864      1.101061
  N      -5.144200      0.802372      0.202821
  C      -6.398545      0.344024     -0.038500
  N      -6.982601     -0.719002      0.482819
  C      -6.259184     -1.392362      1.424639
  C      -6.843738     -2.514993      2.062695
  C      -6.163279     -3.176329      3.063281
  C      -4.872583     -2.750849      3.457080
  C      -4.272047     -1.674994      2.834822
  C      -4.945096     -0.969420      1.806388
  C      -4.274704      5.802130      5.438792
  C      -3.030581      6.636841      5.037560
  C      -2.509083      6.225227      3.690988
  N      -3.263581      6.569838      2.653127
  C      -2.871429      6.155068      1.422734
  N      -1.803923      5.442868      1.114155
  C      -1.000261      5.091508      2.160274
  C       0.165673      4.327496      1.900774
  C       0.995588      3.952727      2.936209
  C       0.700679      4.334409      4.266431
  C      -0.426645      5.079548      4.545957
  C      -1.310776      5.467205      3.506752
  C      -7.282304      1.581461      4.877498
  C      -7.493082      0.571306      3.727911
  C      -8.940154      0.308791      3.457648
  N      -9.565592      1.176435      2.666900
  C     -10.883698      0.962629      2.422579
  N     -11.640724     -0.023485      2.865427
  C     -11.023874     -0.923857      3.688612
  C     -11.773995     -2.009264      4.206481
  C     -11.178502     -2.923910      5.049557
  C      -9.815943     -2.790926      5.408596
  C      -9.061197     -1.747443      4.912804
  C      -9.642657     -0.793608      4.038975
  H      -3.612021      2.716506      1.535089
  H      -1.871926      2.412433      1.757609
  H      -2.371711     -0.090762      1.781039
  H      -2.595792      0.793484      0.264756
  H      -6.980242      0.920796     -0.764092
  H      -7.846926     -2.812901      1.755021
  H      -6.625402     -4.029416      3.563152
  H      -4.347604     -3.283258      4.252063
  H      -3.272826     -1.364755      3.139224
  H      -5.018942      5.901310      4.639290
  H      -4.693066      6.250093      6.361012
  H      -3.355779      7.685692      4.967519
  H      -2.259389      6.580067      5.815804
  H      -3.525349      6.449399      0.596031
  H       0.375891      4.054592      0.865588
  H       1.892138      3.364866      2.731280
  H       1.374618      4.042595      5.073592
  H      -0.631046      5.381001      5.573136
  H      -7.882025      1.281065      5.757066
  H      -7.642245      2.564492      4.549027
  H      -7.041600      1.004370      2.826664
  H      -6.958687     -0.356623      3.969814
  H     -11.365380      1.700068      1.772261
  H     -12.823309     -2.088842      3.918860
  H     -11.759077     -3.759030      5.445784
  H      -9.362076     -3.520390      6.081558
  H      -8.010772     -1.656787      5.190250
  N      -5.434432      3.681369      3.238426
87
Coordinates from ORCA-job orca E -6085.291950700927
  N      -3.055292      2.012118      3.436977
  Mo     -4.543306      2.887843      4.434941
  N      -5.868180      1.646894      5.240503
  C      -5.498906      0.687189      6.276913
  C      -3.989414      0.464764      6.339390
  N      -3.275198      1.735747      6.201945
  C      -1.934994      1.641581      5.620798
  C      -2.008892      1.273822      4.140277
  C      -3.392072      2.643398      7.344471
  C      -3.252570      4.095915      6.890859
  N      -4.013866      4.362833      5.673324
  H      -1.025326      1.495031      3.684178
  H      -2.154487      0.180997      4.034401
  H      -1.469977      2.633155      5.708868
  H      -1.290890      0.920244      6.163052
  H      -3.611210      4.749240      7.709002
  H      -2.182214      4.343499      6.754927
  H      -4.393777      2.501262      7.773861
  H      -2.652048      2.416177      8.137916
  H      -5.976273     -0.291462      6.081859
  H      -5.887298      1.024196      7.259628
  H      -3.694489     -0.167642      5.490210
  H      -3.716737     -0.073158      7.269407
  C      -2.851914      2.038471      1.994016
  C      -2.963151      0.669234      1.277511
  C      -4.367741      0.166808      1.093986
  N      -5.090467      0.801680      0.176389
  C      -6.339997      0.337423     -0.077185
  N      -6.929959     -0.719049      0.450395
  C      -6.220674     -1.375722      1.414546
  C      -6.815472     -2.487019      2.062620
  C      -6.153543     -3.127384      3.088929
  C      -4.870939     -2.691792      3.498677
  C      -4.258980     -1.628259      2.866004
  C      -4.912906     -0.945002      1.810121
  C      -4.278169      5.778969      5.461546
  C      -3.039670      6.617830      5.051170
  C      -2.534682      6.215768      3.695129
  N      -3.306150      6.561312      2.670023
  C      -2.933188      6.149339      1.432634
  N      -1.871744      5.436127      1.106009
  C      -1.050284      5.085034      2.138146
  C       0.112115      4.322783      1.858223
  C       0.962593      3.952433      2.878422
  C       0.692881      4.338164      4.212836
  C      -0.430857      5.081091      4.511995
  C      -1.337152      5.461835      3.489659
  C      -7.276557      1.565768      4.875056
  C      -7.490293      0.561848      3.720434
  C      -8.936872      0.305733      3.441244
  N      -9.549904      1.160421      2.627220
  C     -10.867763      0.949936      2.376844
  N     -11.634808     -0.021513      2.834261
  C     -11.030710     -0.908590      3.681121
  C     -11.792483     -1.976572      4.217673
  C     -11.209898     -2.876064      5.085727
  C      -9.848909     -2.745603      5.451135
  C      -9.083054     -1.718952      4.937734
  C      -9.651380     -0.780349      4.038919
  H      -3.576337      2.729629      1.546672
  H      -1.838089      2.424493      1.781477
  H      -2.327180     -0.076096      1.771945
  H      -2.556436      0.822561      0.266108
  H      -6.910265      0.900749     -0.822207
  H      -7.812565     -2.791887      1.742307
  H      -6.624137     -3.971214      3.596836
  H      -4.361120     -3.206868      4.314661
  H      -3.265978     -1.309976      3.183446
  H      -5.028357      5.877961      4.667548
  H      -4.692117      6.222835      6.387761
  H      -3.367317      7.666439      4.990368
  H      -2.259406      6.558610      5.820212
  H      -3.599544      6.445812      0.616707
  H       0.303426      4.048146      0.819843
  H       1.856551      3.366292      2.657915
  H       1.383526      4.051139      5.007510
  H      -0.614542      5.386795      5.541773
  H      -7.874405      1.260810      5.754259
  H      -7.636167      2.551286      4.553856
  H      -7.033785      0.997566      2.822859
  H      -6.961606     -0.370033      3.958755
  H     -11.339856      1.676951      1.707989
  H     -12.840408     -2.054995      3.924745
  H     -11.800347     -3.696368      5.497798
  H      -9.405120     -3.463774      6.142700
  H      -8.034145     -1.629201      5.220533
  N      -5.423182      3.669764      3.246798
87
Coordinates from ORCA-job orca E -6085.292024434196
  N      -3.062850      2.015660      3.422500
  Mo     -4.548373      2.889857      4.425688
  N      -5.865701      1.646167      5.239401
  C      -5.487294      0.684924      6.271062
  C      -3.976210      0.470221      6.328110
  N      -3.268289      1.744286      6.188279
  C      -1.930107      1.655996      5.601997
  C      -2.008136      1.285786      4.122178
  C      -3.385358      2.651661      7.331029
  C      -3.254335      4.104580      6.876527
  N      -4.022041      4.367791      5.662265
  H      -1.028161      1.513295      3.661346
  H      -2.146092      0.191699      4.018295
  H      -1.469087      2.649842      5.686929
  H      -1.280350      0.938296      6.142333
  H      -3.612351      4.756401      7.696147
  H      -2.185623      4.357423      6.735610
  H      -4.385045      2.505236      7.763681
  H      -2.641819      2.427878      8.122161
  H      -5.959354     -0.295883      6.073752
  H      -5.874316      1.015914      7.256316
  H      -3.681259     -0.160532      5.477735
  H      -3.697735     -0.066718      7.256983
  C      -2.870533      2.031541      1.977970
  C      -2.982440      0.657132      1.270747
  C      -4.386326      0.152326      1.089677
  N      -5.113532      0.787085      0.175463
  C      -6.363550      0.321405     -0.073650
  N      -6.950152     -0.736114      0.455503
  C      -6.235610     -1.393589      1.415167
  C      -6.825105     -2.508091      2.062638
  C      -6.156483     -3.150847      3.083092
  C      -4.872600     -2.714391      3.487698
  C      -4.266316     -1.647205      2.856016
  C      -4.927066     -0.961402      1.806132
  C      -4.289802      5.783019      5.449563
  C      -3.050888      6.624984      5.047330
  C      -2.531104      6.218737      3.698339
  N      -3.289179      6.563196      2.663001
  C      -2.900238      6.149374      1.431189
  N      -1.834511      5.435790      1.119431
  C      -1.026414      5.086242      2.162621
  C       0.139695      4.323848      1.899167
  C       0.975402      3.953107      2.931414
  C       0.686376      4.337753      4.262116
  C      -0.441106      5.081245      4.545390
  C      -1.331589      5.463772      3.509809
  C      -7.276143      1.562843      4.881586
  C      -7.492788      0.579232      3.710162
  C      -8.940137      0.318319      3.438900
  N      -9.561591      1.173478      2.631900
  C     -10.881193      0.961157      2.392289
  N     -11.643278     -0.011209      2.856007
  C     -11.030106     -0.899661      3.694814
  C     -11.785519     -1.969987      4.235850
  C     -11.192825     -2.872849      5.093561
  C      -9.827952     -2.743045      5.444405
  C      -9.068642     -1.713260      4.927520
  C      -9.647424     -0.771221      4.039168
  H      -3.599664      2.717663      1.530610
  H      -1.859142      2.418546      1.755874
  H      -2.347331     -0.085277      1.770728
  H      -2.575483      0.803605      0.258508
  H      -6.938024      0.885467     -0.814867
  H      -7.823418     -2.813607      1.746772
  H      -6.622560     -3.997127      3.590850
  H      -4.357486     -3.231506      4.299062
  H      -3.272313     -1.327943      3.169249
  H      -5.036291      5.880622      4.651918
  H      -4.709187      6.225466      6.373951
  H      -3.380996      7.672485      4.980211
  H      -2.277683      6.570223      5.823728
  H      -3.556808      6.443354      0.606486
  H       0.345659      4.049231      0.863586
  H       1.872233      3.366720      2.723565
  H       1.365089      4.049539      5.066575
  H      -0.640705      5.385242      5.572759
  H      -7.865875      1.238852      5.759243
  H      -7.643841      2.551920      4.580607
  H      -7.047418      1.034854      2.816885
  H      -6.955882     -0.353299      3.927500
  H     -11.359398      1.687195      1.726762
  H     -12.836356     -2.048327      3.953502
  H     -11.778308     -3.695456      5.508226
  H      -9.375834     -3.464532      6.127080
  H      -8.016380     -1.624590      5.197918
  N      -5.435051      3.665392      3.238451
87
Coordinates from ORCA-job orca E -6085.292041539437
  N      -3.058366      2.010143      3.424939
  Mo     -4.546688      2.883634      4.425090
  N      -5.863074      1.640182      5.241303
  C      -5.483969      0.680227      6.273881
  C      -3.972460      0.468855      6.333530
  N      -3.266335      1.743402      6.191251
  C      -1.927645      1.654625      5.606560
  C      -2.003377      1.282698      4.126898
  C      -3.385657      2.652976      7.331938
  C      -3.257008      4.105216      6.874697
  N      -4.024379      4.364618      5.659481
  H      -1.023157      1.512438      3.667609
  H      -2.138287      0.188212      4.022842
  H      -1.466542      2.648515      5.690701
  H      -1.278424      0.937775      6.148694
  H      -3.617089      4.757782      7.692826
  H      -2.188668      4.359915      6.734108
  H      -4.385404      2.505635      7.764189
  H      -2.642276      2.432202      8.124067
  H      -5.952345     -0.302279      6.075845
  H      -5.873922      1.010215      7.258262
  H      -3.675208     -0.163508      5.485150
  H      -3.694135     -0.065302      7.264050
  C      -2.863837      2.023793      1.980621
  C      -2.977465      0.648430      1.275756
  C      -4.382612      0.149168      1.090041
  N      -5.106674      0.791574      0.178683
  C      -6.358554      0.332562     -0.073210
  N      -6.950210     -0.724520      0.451071
  C      -6.238773     -1.389907      1.407632
  C      -6.833537     -2.504762      2.049612
  C      -6.167356     -3.156457      3.065962
  C      -4.881190     -2.728331      3.472306
  C      -4.270187     -1.660365      2.846561
  C      -4.928108     -0.965930      1.800534
  C      -4.295654      5.778830      5.444454
  C      -3.058951      6.624242      5.042692
  C      -2.535909      6.219095      3.694665
  N      -3.293300      6.561095      2.658011
  C      -2.901087      6.148060      1.426979
  N      -1.832405      5.438091      1.117090
  C      -1.024638      5.091713      2.161593
  C       0.144995      4.334095      1.900060
  C       0.980632      3.967012      2.933667
  C       0.687734      4.350284      4.263919
  C      -0.443345      5.088977      4.545384
  C      -1.333545      5.468059      3.508272
  C      -7.274495      1.556481      4.886295
  C      -7.492801      0.580660      3.708875
  C      -8.940365      0.319908      3.437817
  N      -9.562001      1.172451      2.628366
  C     -10.881796      0.959438      2.389893
  N     -11.644261     -0.010340      2.858329
  C     -11.030846     -0.896226      3.699711
  C     -11.786324     -1.964094      4.245560
  C     -11.192935     -2.864609      5.105343
  C      -9.827445     -2.734735      5.453572
  C      -9.068251     -1.707222      4.932116
  C      -9.647694     -0.767670      4.041745
  H      -3.591133      2.710222      1.530760
  H      -1.851552      2.409022      1.759370
  H      -2.347475     -0.095198      1.780265
  H      -2.565286      0.789909      0.264864
  H      -6.930602      0.903437     -0.811091
  H      -7.833588     -2.803530      1.732815
  H      -6.637179     -4.003215      3.569442
  H      -4.368364     -3.252095      4.280868
  H      -3.274946     -1.346805      3.161567
  H      -5.041883      5.873231      4.646177
  H      -4.717203      6.221314      6.367841
  H      -3.392415      7.670606      4.974511
  H      -2.286465      6.572568      5.820013
  H      -3.557234      6.439686      0.601101
  H       0.353851      4.060400      0.864814
  H       1.880352      3.384533      2.727308
  H       1.366335      4.064870      5.069474
  H      -0.645952      5.392015      5.572431
  H      -7.860269      1.225072      5.763689
  H      -7.645908      2.546714      4.593512
  H      -7.049560      1.043051      2.817895
  H      -6.954756     -0.352996      3.918643
  H     -11.359853      1.682682      1.721235
  H     -12.837610     -2.042751      3.964975
  H     -11.778496     -3.685280      5.523656
  H      -9.374744     -3.454482      6.137699
  H      -8.015401     -1.618461      5.200227
  N      -5.434069      3.655666      3.236098
87
Coordinates from ORCA-job orca E -6085.292049473697
  N      -3.052892      2.008791      3.422647
  Mo     -4.545519      2.876222      4.422166
  N      -5.858727      1.629599      5.239281
  C      -5.475954      0.664646      6.265758
  C      -3.963223      0.461326      6.327308
  N      -3.262616      1.738992      6.188161
  C      -1.922840      1.655848      5.605720
  C      -1.994356      1.286660      4.124962
  C      -3.387816      2.646455      7.329727
  C      -3.263607      4.099695      6.874518
  N      -4.029673      4.357626      5.658217
  H      -1.014915      1.524663      3.668102
  H      -2.121048      0.191608      4.017328
  H      -1.464507      2.650823      5.692597
  H      -1.272363      0.939956      6.147628
  H      -3.627831      4.749802      7.692777
  H      -2.195956      4.358523      6.736199
  H      -4.387973      2.494720      7.759588
  H      -2.645295      2.427592      8.123191
  H      -5.936476     -0.319923      6.058833
  H      -5.871062      0.984531      7.251367
  H      -3.661617     -0.168024      5.478114
  H      -3.683544     -0.073415      7.257090
  C      -2.858559      2.020534      1.978270
  C      -2.972804      0.643617      1.276176
  C      -4.378672      0.147802      1.087588
  N      -5.098300      0.790102      0.172578
  C      -6.350396      0.333474     -0.082457
  N      -6.945699     -0.721888      0.441163
  C      -6.238787     -1.387081      1.401155
  C      -6.837570     -2.500441      2.042116
  C      -6.176470     -3.151371      3.062214
  C      -4.891683     -2.723804      3.473621
  C      -4.276610     -1.657626      2.848889
  C      -4.929176     -0.964232      1.798790
  C      -4.304744      5.771133      5.443455
  C      -3.070057      6.620164      5.043398
  C      -2.543980      6.216093      3.696305
  N      -3.300528      6.556237      2.658449
  C      -2.906207      6.142659      1.428285
  N      -1.836274      5.433768      1.120352
  C      -1.028981      5.089856      2.166056
  C       0.142066      4.333803      1.906518
  C       0.977285      3.969262      2.941375
  C       0.682457      4.353527      4.270913
  C      -0.450075      5.090709      4.550475
  C      -1.339957      5.467079      3.512020
  C      -7.271975      1.546610      4.890126
  C      -7.492713      0.590742      3.697306
  C      -8.940248      0.327314      3.428596
  N      -9.563728      1.170871      2.611483
  C     -10.883457      0.953084      2.375941
  N     -11.644246     -0.012714      2.855083
  C     -11.028709     -0.889539      3.704559
  C     -11.781760     -1.953217      4.261844
  C     -11.185371     -2.844944      5.128816
  C      -9.819411     -2.710053      5.473154
  C      -9.062783     -1.686233      4.940807
  C      -9.645387     -0.755837      4.043150
  H      -3.585406      2.706304      1.526663
  H      -1.846181      2.405270      1.756655
  H      -2.346498     -0.100110      1.785190
  H      -2.556706      0.780521      0.266306
  H      -6.918722      0.904285     -0.823278
  H      -7.836774     -2.798211      1.721707
  H      -6.649386     -3.996734      3.565074
  H      -4.383198     -3.246701      4.285496
  H      -3.282694     -1.344242      3.168166
  H      -5.050563      5.863614      4.644554
  H      -4.728538      6.212154      6.366510
  H      -3.406380      7.665578      4.974706
  H      -2.298544      6.570506      5.821790
  H      -3.561831      6.432429      0.601338
  H       0.352460      4.059362      0.871781
  H       1.878239      3.388131      2.736594
  H       1.360870      4.070302      5.077399
  H      -0.654137      5.394682      5.576940
  H      -7.850482      1.197028      5.765127
  H      -7.650214      2.540112      4.617334
  H      -7.056710      1.070581      2.811914
  H      -6.949577     -0.344114      3.888203
  H     -11.362854      1.668122      1.699463
  H     -12.833393     -2.036250      3.983824
  H     -11.769044     -3.662557      5.555671
  H      -9.364409     -3.422864      6.162990
  H      -8.009542     -1.592914      5.205978
  N      -5.435475      3.646747      3.234105
87
Coordinates from ORCA-job orca E -6085.292053001607
  N      -3.052242      2.006273      3.424438
  Mo     -4.546634      2.872763      4.422079
  N      -5.860036      1.626313      5.239816
  C      -5.477941      0.663985      6.269007
  C      -3.965311      0.460701      6.332081
  N      -3.264583      1.738004      6.190491
  C      -1.924524      1.653239      5.609011
  C      -1.995044      1.283476      4.128262
  C      -3.390298      2.647116      7.330667
  C      -3.265975      4.099699      6.873555
  N      -4.030513      4.355709      5.655973
  H      -1.014918      1.521155      3.672663
  H      -2.122135      0.188516      4.020311
  H      -1.465151      2.647715      5.695710
  H      -1.275293      0.936915      6.151831
  H      -3.631478      4.750878      7.690402
  H      -2.198190      4.358486      6.736342
  H      -4.390563      2.495690      7.760366
  H      -2.648020      2.429569      8.124740
  H      -5.937783     -0.321377      6.064270
  H      -5.874078      0.986190      7.253408
  H      -3.662928     -0.170874      5.484778
  H      -3.686272     -0.071681      7.263417
  C      -2.853403      2.022117      1.980539
  C      -2.966988      0.647363      1.274734
  C      -4.373382      0.154999      1.080450
  N      -5.087754      0.800016      0.163282
  C      -6.339763      0.346467     -0.097430
  N      -6.939309     -0.708480      0.422263
  C      -6.238201     -1.375599      1.385217
  C      -6.842551     -2.487454      2.023513
  C      -6.187887     -3.139342      3.047165
  C      -4.904359     -2.714206      3.464986
  C      -4.283806     -1.649593      2.842991
  C      -4.929497     -0.955767      1.788939
  C      -4.305163      5.768945      5.438874
  C      -3.070111      6.618109      5.040113
  C      -2.541774      6.215290      3.693528
  N      -3.296249      6.556919      2.654616
  C      -2.899218      6.145434      1.424608
  N      -1.828282      5.437645      1.117666
  C      -1.022975      5.092368      2.164450
  C       0.149294      4.337822      1.905963
  C       0.982722      3.972167      2.941846
  C       0.684956      4.354072      4.271391
  C      -0.448779      5.089807      4.549914
  C      -1.336996      5.467102      3.510420
  C      -7.273218      1.540980      4.890156
  C      -7.492822      0.578960      3.702344
  C      -8.940036      0.315011      3.431742
  N      -9.562053      1.154315      2.609263
  C     -10.881463      0.935347      2.372659
  N     -11.643386     -0.027314      2.856203
  C     -11.029574     -0.899424      3.711765
  C     -11.784191     -1.958779      4.275110
  C     -11.189611     -2.845131      5.148828
  C      -9.823909     -2.709161      5.493770
  C      -9.065795     -1.689548      4.955486
  C      -9.646599     -0.764513      4.051200
  H      -3.578394      2.709659      1.528649
  H      -1.840205      2.406976      1.762986
  H      -2.343007     -0.098257      1.783790
  H      -2.547502      0.784879      0.266322
  H      -6.904100      0.919909     -0.839260
  H      -7.840964     -2.782890      1.698526
  H      -6.665138     -3.983590      3.547752
  H      -4.401302     -3.237534      4.279962
  H      -3.291301     -1.337324      3.167768
  H      -5.049902      5.860232      4.638837
  H      -4.730473      6.211140      6.360703
  H      -3.406990      7.663325      4.971274
  H      -2.299503      6.568823      5.819475
  H      -3.553232      6.436243      0.596751
  H       0.361967      4.065313      0.871184
  H       1.884568      3.392124      2.737905
  H       1.361949      4.070029      5.078785
  H      -0.654945      5.391912      5.576518
  H      -7.851554      1.195125      5.766775
  H      -7.652267      2.532876      4.612666
  H      -7.053689      1.052934      2.815292
  H      -6.951552     -0.355547      3.899878
  H     -11.359543      1.646548      1.691227
  H     -12.835592     -2.042722      3.996488
  H     -11.774520     -3.659166      5.580840
  H      -9.370356     -3.417606      6.189035
  H      -8.012883     -1.595180      5.221542
  N      -5.436533      3.643574      3.234194
87
Coordinates from ORCA-job orca E -6085.292054962476
  N      -3.053918      2.007823      3.425323
  Mo     -4.547288      2.874879      4.423450
  N      -5.861348      1.628872      5.240740
  C      -5.479670      0.666638      6.270178
  C      -3.967168      0.462092      6.333036
  N      -3.265502      1.739015      6.191304
  C      -1.925577      1.653610      5.609370
  C      -1.997233      1.283741      4.128711
  C      -3.390259      2.648140      7.331655
  C      -3.264559      4.100581      6.874512
  N      -4.029435      4.357317      5.657263
  H      -1.017080      1.519384      3.672204
  H      -2.126361      0.188935      4.021685
  H      -1.465713      2.647835      5.696026
  H      -1.276594      0.936742      6.151755
  H      -3.628884      4.752219      7.691525
  H      -2.196592      4.358233      6.736760
  H      -4.390629      2.497628      7.761424
  H      -2.648152      2.429719      8.125651
  H      -5.940821     -0.318243      6.066150
  H      -5.875042      0.989766      7.254595
  H      -3.665241     -0.169897      5.485931
  H      -3.688448     -0.070282      7.264468
  C      -2.856022      2.023770      1.981250
  C      -2.970264      0.648871      1.275750
  C      -4.377071      0.156456      1.083578
  N      -5.093345      0.801740      0.168100
  C      -6.345787      0.348042     -0.090430
  N      -6.943771     -0.707834      0.429235
  C      -6.240557     -1.375590      1.390141
  C      -6.842762     -2.488927      2.028001
  C      -6.185698     -3.141634      3.049571
  C      -4.901770     -2.715989      3.465618
  C      -4.283217     -1.650109      2.843757
  C      -4.931435     -0.955295      1.791990
  C      -4.302724      5.770785      5.440142
  C      -3.066951      6.618343      5.040224
  C      -2.540329      6.213854      3.693469
  N      -3.296549      6.553583      2.655211
  C      -2.901466      6.140202      1.425217
  N      -1.830793      5.432321      1.117649
  C      -1.023910      5.088603      2.163762
  C       0.147794      4.333421      1.904622
  C       0.982664      3.969031      2.939796
  C       0.686960      4.352906      4.269228
  C      -0.446162      5.089349      4.548364
  C      -1.335858      5.465351      3.509650
  C      -7.274223      1.543933      4.890054
  C      -7.492672      0.582643      3.701419
  C      -8.939551      0.317588      3.430684
  N      -9.562311      1.156953      2.608822
  C     -10.881165      0.936026      2.370961
  N     -11.641614     -0.029018      2.852139
  C     -11.026964     -0.901098      3.707189
  C     -11.779854     -1.963082      4.267868
  C     -11.184350     -2.849406      5.140992
  C      -9.819423     -2.710788      5.487987
  C      -9.062909     -1.688707      4.952116
  C      -9.644698     -0.763738      4.048430
  H      -3.581371      2.711471      1.530161
  H      -1.843018      2.408843      1.763260
  H      -2.346227     -0.096611      1.784948
  H      -2.551694      0.785842      0.266915
  H      -6.911806      0.921826     -0.830700
  H      -7.841483     -2.784798      1.704343
  H      -6.661483     -3.986933      3.549824
  H      -4.396747     -3.240099      4.278874
  H      -3.290262     -1.337801      3.167033
  H      -5.047739      5.862723      4.640450
  H      -4.726895      6.213781      6.362127
  H      -3.402760      7.663876      4.971037
  H      -2.295777      6.568542      5.818986
  H      -3.556872      6.429641      0.597976
  H       0.358810      4.059313      0.869927
  H       1.884019      3.388405      2.735350
  H       1.365081      4.069900      5.076038
  H      -0.650679      5.393111      5.574812
  H      -7.853736      1.197841      5.765847
  H      -7.652544      2.536122      4.612659
  H      -7.053802      1.057175      2.814600
  H      -6.950705     -0.351572      3.898750
  H     -11.360129      1.647751      1.690687
  H     -12.830720     -2.048925      3.987807
  H     -11.767731     -3.665637      5.570884
  H      -9.365237     -3.419011      6.183059
  H      -8.010648     -1.592133      5.219957
  N      -5.436576      3.647258      3.236164
87
Coordinates from ORCA-job orca E -6085.292056392886
  N      -3.054379      2.007456      3.425150
  Mo     -4.547955      2.873735      4.423233
  N      -5.861667      1.627196      5.240361
  C      -5.479394      0.664780      6.269417
  C      -3.966784      0.460984      6.332492
  N      -3.265744      1.738337      6.190934
  C      -1.925702      1.653746      5.609075
  C      -1.997372      1.283759      4.128449
  C      -3.391121      2.647297      7.331394
  C      -3.265542      4.099768      6.874373
  N      -4.030056      4.356369      5.656854
  H      -1.017380      1.519276      3.671597
  H      -2.126482      0.188887      4.021965
  H      -1.466377      2.648190      5.695877
  H      -1.276404      0.937035      6.151277
  H      -3.630210      4.751355      7.691277
  H      -2.197584      4.357664      6.736972
  H      -4.391633      2.496515      7.760726
  H      -2.649309      2.428884      8.125668
  H      -5.940162     -0.320205      6.065121
  H      -5.874863      0.987410      7.253969
  H      -3.664202     -0.170994      5.485649
  H      -3.688042     -0.071098      7.264084
  C      -2.856611      2.024003      1.981034
  C      -2.970110      0.649240      1.275191
  C      -4.376773      0.156375      1.082577
  N      -5.092585      0.800242      0.165764
  C      -6.344827      0.345972     -0.092864
  N      -6.942830     -0.709449      0.427744
  C      -6.240115     -1.375753      1.389980
  C      -6.842489     -2.488239      2.029225
  C      -6.185978     -3.139098      3.052343
  C      -4.902433     -2.712538      3.468579
  C      -4.283730     -1.647522      2.845383
  C      -4.931376     -0.954575      1.792088
  C      -4.303133      5.769861      5.439666
  C      -3.066910      6.617322      5.040807
  C      -2.539909      6.213636      3.693948
  N      -3.295612      6.554432      2.655668
  C      -2.899932      6.142398      1.425415
  N      -1.829126      5.434844      1.117611
  C      -1.022929      5.089746      2.163813
  C       0.148627      4.334416      1.904466
  C       0.982760      3.968493      2.939696
  C       0.686441      4.350948      4.269398
  C      -0.446561      5.087508      4.548733
  C      -1.335496      5.465090      3.509947
  C      -7.274658      1.542495      4.889932
  C      -7.493329      0.584228      3.698808
  C      -8.940226      0.318268      3.429008
  N      -9.563935      1.156939      2.607158
  C     -10.882924      0.935349      2.370479
  N     -11.642593     -0.029759      2.852693
  C     -11.026984     -0.901103      3.707812
  C     -11.779083     -1.962980      4.269718
  C     -11.182617     -2.848568      5.142903
  C      -9.817421     -2.709363      5.488658
  C      -9.061658     -1.687301      4.951620
  C      -9.644522     -0.762999      4.047931
  H      -3.582437      2.711539      1.530471
  H      -1.843879      2.409853      1.763193
  H      -2.346180     -0.096151      1.784643
  H      -2.551289      0.786446      0.266510
  H      -6.910698      0.918826     -0.833955
  H      -7.840932     -2.784838      1.705370
  H      -6.661964     -3.983709      3.553555
  H      -4.397894     -3.235215      4.283054
  H      -3.291108     -1.334458      3.168929
  H      -5.047517      5.862014      4.639423
  H      -4.727806      6.212831      6.361444
  H      -3.402475      7.662974      4.972231
  H      -2.296057      6.566760      5.819827
  H      -3.554843      6.432906      0.598160
  H       0.360095      4.061397      0.869575
  H       1.883976      3.387704      2.735095
  H       1.363943      4.066714      5.076294
  H      -0.651573      5.390116      5.575431
  H      -7.853916      1.193965      5.764913
  H      -7.653275      2.535378      4.615380
  H      -7.055759      1.061171      2.812704
  H      -6.950402     -0.350000      3.893597
  H     -11.362720      1.646582      1.690279
  H     -12.830157     -2.049269      3.990577
  H     -11.765353     -3.664711      5.573865
  H      -9.362440     -3.417050      6.183753
  H      -8.009240     -1.590209      5.218566
  N      -5.437153      3.646737      3.236316
87
Coordinates from ORCA-job orca E -6085.292056462662
  N      -3.055773      2.007360      3.426120
  Mo     -4.549157      2.873818      4.424041
  N      -5.863003      1.627697      5.241760
  C      -5.480677      0.665704      6.271192
  C      -3.968110      0.461898      6.334581
  N      -3.266894      1.739046      6.192017
  C      -1.926969      1.653710      5.609943
  C      -1.999171      1.283156      4.129464
  C      -3.391915      2.648646      7.332033
  C      -3.265793      4.100817      6.874280
  N      -4.030054      4.356992      5.656514
  H      -1.019129      1.517663      3.672237
  H      -2.129210      0.188296      4.023650
  H      -1.467223      2.647978      5.696347
  H      -1.277899      0.936839      6.152203
  H      -3.630311      4.753006      7.690765
  H      -2.197725      4.358271      6.736877
  H      -4.392516      2.498445      7.761367
  H      -2.650241      2.430300      8.126454
  H      -5.941434     -0.319371      6.067312
  H      -5.876171      0.988714      7.255619
  H      -3.665312     -0.170962      5.488492
  H      -3.689573     -0.069277      7.266748
  C      -2.857509      2.024857      1.982020
  C      -2.971054      0.650661      1.275178
  C      -4.377836      0.158354      1.081613
  N      -5.092606      0.802571      0.164266
  C      -6.344721      0.348708     -0.095637
  N      -6.943320     -0.706898      0.423873
  C      -6.241723     -1.373601      1.386630
  C      -6.844839     -2.486327      2.024753
  C      -6.189666     -3.137348      3.048625
  C      -4.906702     -2.710792      3.466689
  C      -4.287171     -1.645646      2.844468
  C      -4.933442     -0.952569      1.790436
  C      -4.302231      5.770513      5.438432
  C      -3.065233      6.617031      5.039880
  C      -2.537965      6.212984      3.693224
  N      -3.293040      6.554240      2.654637
  C      -2.896850      6.142416      1.424477
  N      -1.826166      5.434510      1.117048
  C      -1.020721      5.088729      2.163610
  C       0.150543      4.332788      1.904698
  C       0.983868      3.966036      2.940287
  C       0.687025      4.348304      4.269924
  C      -0.445683      5.085488      4.548819
  C      -1.333829      5.463887      3.509669
  C      -7.275956      1.542733      4.891207
  C      -7.493797      0.585903      3.698793
  C      -8.940288      0.317722      3.428961
  N      -9.565149      1.154337      2.605913
  C     -10.883730      0.930186      2.369125
  N     -11.641825     -0.035759      2.852103
  C     -11.024970     -0.905087      3.708395
  C     -11.775295     -1.967779      4.271120
  C     -11.177477     -2.851360      5.145414
  C      -9.812682     -2.709253      5.491529
  C      -9.058652     -1.686324      4.953730
  C      -9.642918     -0.764081      4.048860
  H      -3.583035      2.712938      1.531818
  H      -1.844661      2.410748      1.764833
  H      -2.347469     -0.095250      1.784278
  H      -2.551907      0.788399      0.266706
  H      -6.909748      0.921846     -0.837151
  H      -7.842867     -2.782841      1.699547
  H      -6.666438     -3.982023      3.549023
  H      -4.403286     -3.233581      4.281788
  H      -3.294975     -1.332646      3.169415
  H      -5.046059      5.862667      4.637676
  H      -4.727124      6.214238      6.359746
  H      -3.400087      7.662901      4.971121
  H      -2.294702      6.566026      5.819186
  H      -3.551235      6.433372      0.596963
  H       0.362390      4.059902      0.869850
  H       1.884824      3.384727      2.736029
  H       1.363854      4.063396      5.077147
  H      -0.651067      5.387905      5.575502
  H      -7.855079      1.192584      5.765601
  H      -7.655165      2.535814      4.618132
  H      -7.057147      1.064496      2.813128
  H      -6.949481     -0.347764      3.892373
  H     -11.364555      1.639821      1.687983
  H     -12.826101     -2.056313      3.991667
  H     -11.758747     -3.668167      5.577052
  H      -9.356609     -3.415421      6.187454
  H      -8.006517     -1.586999      5.220930
  N      -5.438143      3.647547      3.237466
87
Coordinates from ORCA-job orca E -6085.292056832017
  N      -3.055804      2.007064      3.426062
  Mo     -4.549609      2.872742      4.423867
  N      -5.862948      1.625940      5.241488
  C      -5.480272      0.664540      6.271350
  C      -3.967635      0.461364      6.335029
  N      -3.266873      1.738706      6.191978
  C      -1.926960      1.653576      5.609811
  C      -1.999211      1.282864      4.129368
  C      -3.392134      2.648504      7.331817
  C      -3.266542      4.100652      6.873852
  N      -4.030767      4.356352      5.655965
  H      -1.019183      1.517293      3.672069
  H      -2.129289      0.187976      4.023704
  H      -1.467416      2.647948      5.696073
  H      -1.277701      0.936876      6.152073
  H      -3.631403      4.752828      7.690194
  H      -2.198559      4.358543      6.736551
  H      -4.392707      2.498059      7.761146
  H      -2.650418      2.430491      8.126284
  H      -5.940650     -0.320798      6.067911
  H      -5.875890      0.987810      7.255646
  H      -3.664347     -0.171871      5.489386
  H      -3.689084     -0.069164      7.267561
  C      -2.857056      2.025501      1.982048
  C      -2.969944      0.651669      1.274607
  C      -4.376578      0.159337      1.080305
  N      -5.091189      0.804001      0.163162
  C      -6.343426      0.350514     -0.096850
  N      -6.942411     -0.704858      0.422674
  C      -6.240984     -1.371938      1.385310
  C      -6.844404     -2.484517      2.023373
  C      -6.189203     -3.136044      3.046916
  C      -4.906017     -2.710051      3.464846
  C      -4.286256     -1.644966      2.842767
  C      -4.932462     -0.951534      1.788945
  C      -4.303163      5.769750      5.437444
  C      -3.066198      6.616436      5.039160
  C      -2.538316      6.212264      3.692789
  N      -3.293102      6.553060      2.653839
  C      -2.896174      6.141303      1.423897
  N      -1.825022      5.433854      1.117007
  C      -1.019883      5.088540      2.163960
  C       0.151860      4.333124      1.905654
  C       0.984869      3.966832      2.941660
  C       0.687212      4.349046      4.271130
  C      -0.445977      5.085715      4.549436
  C      -1.333791      5.463651      3.509844
  C      -7.275948      1.540633      4.891043
  C      -7.493980      0.584311      3.698193
  C      -8.940553      0.316198      3.428555
  N      -9.565189      1.152361      2.604885
  C     -10.883965      0.928742      2.368651
  N     -11.642568     -0.036085      2.853030
  C     -11.025977     -0.904957      3.709964
  C     -11.776937     -1.966359      4.274298
  C     -11.179442     -2.849452      5.149297
  C      -9.814331     -2.708140      5.494496
  C      -9.059721     -1.686425      4.955204
  C      -9.643658     -0.764654      4.049648
  H      -3.582742      2.713534      1.532029
  H      -1.844291      2.411887      1.765345
  H      -2.346508     -0.094388      1.783707
  H      -2.550410      0.789799      0.266347
  H      -6.908312      0.923954     -0.838243
  H      -7.842623     -2.780587      1.698352
  H      -6.666172     -3.980647      3.547201
  H      -4.402653     -3.233183      4.279756
  H      -3.293922     -1.332298      3.167621
  H      -5.046637      5.861513      4.636312
  H      -4.728540      6.213631      6.358451
  H      -3.401273      7.662215      4.970068
  H      -2.295923      6.565803      5.818744
  H      -3.550406      6.431765      0.596085
  H       0.364296      4.060243      0.870926
  H       1.886196      3.385935      2.737863
  H       1.363751      4.064459      5.078711
  H      -0.652018      5.388023      5.576012
  H      -7.854801      1.189811      5.765313
  H      -7.655564      2.533776      4.618710
  H      -7.057467      1.063215      2.812599
  H      -6.949644     -0.349425      3.891455
  H     -11.364463      1.637832      1.686714
  H     -12.827958     -2.054302      3.995459
  H     -11.761216     -3.665209      5.582273
  H      -9.358467     -3.413982      6.190890
  H      -8.007338     -1.587788      5.221662
  N      -5.438612      3.646468      3.237312
