93
Coordinates from ORCA-job orca E -6659.796261764969
  N      -2.853599      0.599259      4.417623
  Mo     -3.589255      2.317473      5.090092
  N      -4.815774      1.477966      6.300806
  C      -4.357548      0.710089      7.439431
  C      -2.878398      0.368032      7.261797
  N      -2.185254      1.504309      6.625727
  C      -0.986100      1.040609      5.922120
  C      -1.434493      0.378464      4.595274
  C      -1.820716      2.499199      7.647248
  C      -1.844642      3.860654      6.962791
  N      -3.059299      3.847717      6.197332
  H      -0.865692      0.819607      3.763343
  H      -1.198911     -0.692034      4.635702
  H      -0.352872      1.904566      5.712836
  H      -0.424781      0.336478      6.548327
  H      -1.838725      4.665709      7.704432
  H      -0.969417      3.998636      6.305250
  H      -2.598461      2.507024      8.414310
  H      -0.853644      2.262370      8.102893
  H      -4.940409     -0.219152      7.550680
  H      -4.506292      1.295668      8.357895
  H      -2.782329     -0.507877      6.620080
  H      -2.414612      0.137291      8.227854
  C       0.212268     -1.725572     -2.051587
  C      -1.278315     -1.547563     -2.032408
  O      -1.922732     -1.538527     -3.072422
  C      -1.958928     -1.378921     -0.730846
  C      -3.341865     -1.191328     -0.768948
  C      -4.113316     -1.024731      0.367722
  O      -5.441038     -0.855998      0.222665
  C      -3.483466     -1.015554      1.642938
  C      -4.277564     -0.799203      2.831570
  O      -5.528020     -0.755723      2.775827
  C      -3.644933     -0.600592      4.212451
  C      -2.094682     -1.223977      1.675699
  C      -1.334137     -1.403342      0.537507
  O       0.002041     -1.606567      0.641939
  C      -9.917098      9.280628      5.868468
  C      -9.777715      8.007886      5.082694
  O     -10.733428      7.613960      4.382575
  C      -8.542461      7.258980      5.158663
  C      -7.504823      7.595305      6.048785
  C      -6.345385      6.862832      6.144056
  O      -5.364578      7.207840      7.019453
  C      -6.162066      5.713927      5.330322
  C      -5.042294      4.828113      5.430859
  O      -4.986529      3.784690      4.721164
  C      -3.863572      5.026980      6.326526
  C      -7.187952      5.391417      4.423405
  C      -8.350620      6.123265      4.326128
  O      -9.283313      5.726886      3.438118
  C     -12.470124      5.902705      6.665711
  C     -11.166845      6.243748      7.349174
  O     -11.088932      7.276398      8.007875
  C     -10.007552      5.340248      7.254799
  C      -8.952083      5.634942      8.128123
  C      -7.789573      4.894379      8.191545
  O      -6.834854      5.278166      9.058633
  C      -7.634752      3.766118      7.342181
  C      -6.388459      3.023367      7.365165
  O      -5.470411      3.319506      8.147206
  C      -6.202689      1.833884      6.422215
  C      -8.692805      3.465425      6.475523
  C      -9.849478      4.221938      6.405412
  O     -10.753218      3.810693      5.480532
  H       0.696419     -0.876479     -1.575808
  H       0.546675     -1.815567     -3.082506
  H       0.487226     -2.617696     -1.494281
  H      -3.829743     -1.185711     -1.731885
  H      -5.825590     -0.830538      1.137576
  H      -4.508913     -0.573336      4.895042
  H      -3.060089     -1.505717      4.430810
  H      -1.599347     -1.263065      2.630644
  H       0.262273     -1.603297      1.574183
  H     -10.051838      9.027189      6.920891
  H      -9.044153      9.916798      5.757857
  H     -10.805637      9.808435      5.528940
  H      -7.635591      8.442161      6.704969
  H      -5.665549      7.946656      7.566669
  H      -3.322806      5.943559      6.033930
  H      -4.184783      5.162999      7.369922
  H      -7.076818      4.524300      3.791899
  H     -10.052408      6.343839      3.551477
  H     -12.405074      6.184590      5.612206
  H     -12.731290      4.852787      6.772460
  H     -13.253606      6.514074      7.111248
  H      -9.061431      6.483746      8.786086
  H      -6.087021      4.633618      8.950150
  H      -6.590427      2.100185      5.436113
  H      -6.811023      1.005188      6.823087
  H      -8.638168      2.621169      5.808610
  H     -11.409274      4.496105      5.306591
  N      -2.501952      3.231702      3.503001
93
Coordinates from ORCA-job orca E -6659.827617004238
  N      -2.835653      0.556337      4.439977
  Mo     -3.543038      2.302809      5.109036
  N      -4.814960      1.466921      6.328037
  C      -4.347420      0.688820      7.468289
  C      -2.866986      0.342418      7.290093
  N      -2.152682      1.481201      6.652180
  C      -0.952375      1.000021      5.936639
  C      -1.414905      0.330115      4.613520
  C      -1.782959      2.488914      7.678069
  C      -1.792538      3.848714      6.990138
  N      -3.006230      3.847979      6.214206
  H      -0.845091      0.765949      3.773286
  H      -1.189057     -0.746561      4.656324
  H      -0.311948      1.861718      5.722443
  H      -0.392096      0.292820      6.567823
  H      -1.781759      4.660101      7.731411
  H      -0.908235      3.974098      6.337106
  H      -2.565985      2.501768      8.444512
  H      -0.816490      2.241287      8.139891
  H      -4.931820     -0.243588      7.580189
  H      -4.492297      1.273249      8.390650
  H      -2.770654     -0.534203      6.644035
  H      -2.401695      0.107215      8.258523
  C       0.197579     -1.692420     -2.115549
  C      -1.291089     -1.470605     -2.054246
  O      -1.952150     -1.411971     -3.086701
  C      -1.969431     -1.316373     -0.730715
  C      -3.348491     -1.085692     -0.772130
  C      -4.124560     -0.923538      0.369845
  O      -5.445012     -0.709732      0.224954
  C      -3.500191     -0.968238      1.650487
  C      -4.297327     -0.760299      2.848458
  O      -5.543557     -0.673776      2.785781
  C      -3.662429     -0.622221      4.238830
  C      -2.117193     -1.218376      1.689866
  C      -1.350458     -1.391707      0.546696
  O      -0.013946     -1.636983      0.654283
  C      -9.977042      9.229317      5.719036
  C      -9.775113      7.968181      4.922722
  O     -10.699688      7.555584      4.181827
  C      -8.522024      7.237754      5.031237
  C      -7.510561      7.590787      5.950457
  C      -6.340766      6.866513      6.078728
  O      -5.393151      7.201665      7.000326
  C      -6.121437      5.719462      5.263011
  C      -4.996467      4.835038      5.396269
  O      -4.941297      3.770727      4.701652
  C      -3.820656      5.033778      6.303403
  C      -7.121116      5.380503      4.327299
  C      -8.297060      6.097423      4.205161
  O      -9.219990      5.673583      3.318096
  C     -12.497242      5.934075      6.752525
  C     -11.190932      6.271269      7.439091
  O     -11.108276      7.313469      8.092582
  C     -10.029485      5.352385      7.349030
  C      -8.965721      5.637593      8.220793
  C      -7.806112      4.883345      8.269602
  O      -6.822794      5.268697      9.109542
  C      -7.671195      3.747473      7.417025
  C      -6.421654      3.000081      7.427180
  O      -5.502035      3.294307      8.220227
  C      -6.217519      1.822980      6.460145
  C      -8.737247      3.455781      6.550077
  C      -9.886503      4.233326      6.486364
  O     -10.792635      3.854844      5.541618
  H       0.725679     -0.869531     -1.622813
  H       0.503008     -1.760100     -3.163290
  H       0.465104     -2.614213     -1.588623
  H      -3.831584     -1.039397     -1.745098
  H      -5.823909     -0.689365      1.150503
  H      -4.528774     -0.583392      4.919030
  H      -3.100561     -1.550166      4.449223
  H      -1.625547     -1.295787      2.655382
  H       0.235513     -1.661462      1.593902
  H     -10.145473      8.955150      6.770822
  H      -9.111798      9.895548      5.651397
  H     -10.870509      9.740757      5.351086
  H      -7.672354      8.439099      6.612193
  H      -5.723356      7.933606      7.548923
  H      -3.273855      5.947079      6.000616
  H      -4.157932      5.195113      7.339678
  H      -6.983325      4.503963      3.700968
  H     -10.014814      6.267650      3.451821
  H     -12.427084      6.206933      5.688774
  H     -12.768576      4.878678      6.863811
  H     -13.282778      6.556534      7.191425
  H      -9.060873      6.496458      8.880049
  H      -6.084347      4.607698      8.978420
  H      -6.614432      2.097736      5.476115
  H      -6.823391      0.981825      6.848588
  H      -8.687593      2.611582      5.868297
  H     -11.419003      4.574906      5.357090
  N      -2.476048      3.163363      3.591595
93
Coordinates from ORCA-job orca E -6659.855468700515
  N      -2.821424      0.517797      4.456312
  Mo     -3.499171      2.296863      5.126533
  N      -4.806630      1.463692      6.381264
  C      -4.305240      0.691773      7.521455
  C      -2.823238      0.345676      7.320950
  N      -2.100729      1.480854      6.660920
  C      -0.909053      0.981399      5.923886
  C      -1.398086      0.295152      4.614380
  C      -1.713688      2.503216      7.681268
  C      -1.721456      3.858996      6.989042
  N      -2.943168      3.865390      6.222979
  H      -0.837914      0.722202      3.759327
  H      -1.177182     -0.785210      4.664477
  H      -0.267814      1.840761      5.693515
  H      -0.341581      0.276846      6.556260
  H      -1.697464      4.676411      7.727838
  H      -0.839066      3.973540      6.327664
  H      -2.491079      2.520256      8.456323
  H      -0.742438      2.247576      8.135372
  H      -4.881533     -0.246192      7.651707
  H      -4.434821      1.282498      8.443810
  H      -2.733846     -0.535873      6.677579
  H      -2.340813      0.118217      8.285483
  C       0.136603     -1.687792     -2.148928
  C      -1.346520     -1.423223     -2.063833
  O      -2.015945     -1.321730     -3.090789
  C      -2.021668     -1.276495     -0.723843
  C      -3.394468     -1.003596     -0.757529
  C      -4.162530     -0.842191      0.397148
  O      -5.476356     -0.585345      0.270018
  C      -3.530608     -0.935099      1.673498
  C      -4.321068     -0.730550      2.885252
  O      -5.562078     -0.604103      2.822844
  C      -3.676495     -0.643181      4.277515
  C      -2.154908     -1.226896      1.705750
  C      -1.397117     -1.398170      0.550375
  O      -0.060053     -1.686202      0.635759
  C      -9.937894      9.255773      5.774118
  C      -9.746990      7.990239      4.978598
  O     -10.688696      7.570048      4.254198
  C      -8.488357      7.253530      5.063678
  C      -7.462458      7.608931      5.967950
  C      -6.289662      6.877499      6.079878
  O      -5.322782      7.201393      6.991290
  C      -6.086459      5.726946      5.259907
  C      -4.956493      4.840710      5.389662
  O      -4.913438      3.760876      4.701539
  C      -3.770972      5.045766      6.284813
  C      -7.099729      5.383439      4.336142
  C      -8.280664      6.106970      4.232310
  O      -9.222848      5.689408      3.363296
  C     -12.557452      5.826056      6.598858
  C     -11.273628      6.218220      7.302463
  O     -11.229366      7.288829      7.919150
  C     -10.083543      5.318223      7.272123
  C      -9.039147      5.654151      8.152673
  C      -7.865406      4.916336      8.242113
  O      -6.894085      5.344131      9.078923
  C      -7.703341      3.750125      7.426349
  C      -6.441675      3.015572      7.467053
  O      -5.526900      3.346335      8.262017
  C      -6.216893      1.820078      6.522749
  C      -8.751254      3.409671      6.550421
  C      -9.912095      4.170583      6.444821
  O     -10.802068      3.749130      5.494815
  H       0.700646     -0.891229     -1.641156
  H       0.425127     -1.739623     -3.205763
  H       0.388112     -2.632154     -1.643502
  H      -3.879167     -0.921369     -1.732412
  H      -5.837155     -0.571701      1.210126
  H      -4.537584     -0.592171      4.963537
  H      -3.132768     -1.587548      4.482250
  H      -1.658911     -1.339915      2.671995
  H       0.192518     -1.736801      1.576223
  H     -10.085483      8.988742      6.835654
  H      -9.072489      9.928219      5.689639
  H     -10.841809      9.764770      5.418729
  H      -7.612655      8.461846      6.635244
  H      -5.644177      7.934966      7.548585
  H      -3.231765      5.960335      5.964023
  H      -4.109292      5.225985      7.319711
  H      -6.970046      4.500959      3.708682
  H     -10.011446      6.301295      3.521642
  H     -12.470654      6.058989      5.521094
  H     -12.809616      4.764469      6.740698
  H     -13.369691      6.447712      6.995790
  H      -9.159754      6.537852      8.781803
  H      -6.148840      4.674913      8.971182
  H      -6.621340      2.078192      5.534581
  H      -6.818405      0.977341      6.921844
  H      -8.673722      2.540939      5.893907
  H     -11.431856      4.462403      5.277732
  N      -2.502292      3.082730      3.685814
93
Coordinates from ORCA-job orca E -6659.876224615606
  N      -2.820246      0.478669      4.448558
  Mo     -3.483512      2.286700      5.116603
  N      -4.839563      1.447017      6.389720
  C      -4.317531      0.677519      7.523870
  C      -2.832026      0.336402      7.317501
  N      -2.097796      1.470331      6.655414
  C      -0.906650      0.961191      5.915523
  C      -1.398203      0.263927      4.610616
  C      -1.712134      2.497192      7.680641
  C      -1.713643      3.856515      6.997962
  N      -2.930015      3.873535      6.227176
  H      -0.836519      0.686223      3.753043
  H      -1.178261     -0.817366      4.667993
  H      -0.264643      1.819957      5.683704
  H      -0.340933      0.258751      6.552805
  H      -1.689063      4.670909      7.741628
  H      -0.825274      3.970081      6.342218
  H      -2.494006      2.509026      8.451915
  H      -0.743762      2.232594      8.137648
  H      -4.884187     -0.266776      7.660276
  H      -4.441992      1.267707      8.448847
  H      -2.739143     -0.544299      6.673031
  H      -2.346446      0.111945      8.281807
  C       0.172544     -1.663420     -2.135230
  C      -1.305252     -1.369093     -2.059327
  O      -1.961398     -1.232593     -3.090743
  C      -1.997713     -1.233829     -0.721022
  C      -3.362937     -0.930452     -0.766728
  C      -4.139576     -0.775215      0.386196
  O      -5.446038     -0.486870      0.256468
  C      -3.519614     -0.909564      1.664984
  C      -4.320548     -0.715123      2.876645
  O      -5.556946     -0.558999      2.799616
  C      -3.687620     -0.670580      4.276268
  C      -2.151330     -1.231442      1.708035
  C      -1.387533     -1.394928      0.554747
  O      -0.053444     -1.713682      0.637673
  C      -9.990426      9.200157      5.647949
  C      -9.762587      7.934502      4.865799
  O     -10.682849      7.492521      4.124472
  C      -8.496312      7.212129      4.975741
  C      -7.490021      7.585767      5.893424
  C      -6.311421      6.864445      6.027274
  O      -5.363669      7.195725      6.957322
  C      -6.085493      5.712837      5.212364
  C      -4.949213      4.833031      5.359038
  O      -4.910365      3.749042      4.672529
  C      -3.770478      5.042580      6.261187
  C      -7.080349      5.350560      4.276219
  C      -8.269840      6.060937      4.154685
  O      -9.203588      5.628188      3.285559
  C     -12.547926      5.919816      6.740838
  C     -11.243601      6.277065      7.423510
  O     -11.166933      7.338027      8.051983
  C     -10.065813      5.355039      7.364022
  C      -9.003877      5.666139      8.230228
  C      -7.841777      4.904390      8.289717
  O      -6.838402      5.303286      9.103353
  C      -7.719748      3.741859      7.463566
  C      -6.466449      2.989484      7.485246
  O      -5.546761      3.315725      8.277730
  C      -6.247897      1.798966      6.536819
  C      -8.784240      3.425927      6.598527
  C      -9.930346      4.214031      6.517542
  O     -10.839301      3.825311      5.568644
  H       0.750851     -0.890869     -1.604216
  H       0.468379     -1.699234     -3.191211
  H       0.401928     -2.623012     -1.645482
  H      -3.833228     -0.817789     -1.746394
  H      -5.805895     -0.481943      1.201519
  H      -4.551381     -0.614645      4.957918
  H      -3.157940     -1.624777      4.479808
  H      -1.666463     -1.374788      2.676916
  H       0.187450     -1.787122      1.579956
  H     -10.154857      8.937813      6.708826
  H      -9.134102      9.887770      5.578684
  H     -10.895617      9.691851      5.270645
  H      -7.658970      8.440869      6.554909
  H      -5.705570      7.926081      7.507359
  H      -3.238061      5.961577      5.937099
  H      -4.125347      5.233366      7.289969
  H      -6.930790      4.463969      3.657946
  H     -10.002364      6.235263      3.448173
  H     -12.479094      6.162227      5.662677
  H     -12.819820      4.860790      6.872776
  H     -13.340337      6.553533      7.159442
  H      -9.098478      6.547802      8.867832
  H      -6.114715      4.609531      8.965878
  H      -6.657380      2.060041      5.550770
  H      -6.850908      0.954513      6.933702
  H      -8.728946      2.562954      5.931491
  H     -11.445005      4.562743      5.362754
  N      -2.550160      3.008419      3.770029
93
Coordinates from ORCA-job orca E -6659.886175494581
  N      -2.809998      0.460319      4.455355
  Mo     -3.435668      2.311633      5.108598
  N      -4.833100      1.475481      6.418652
  C      -4.278496      0.716346      7.540714
  C      -2.793938      0.373889      7.313690
  N      -2.048620      1.495298      6.639716
  C      -0.873199      0.965451      5.887329
  C      -1.388018      0.247871      4.601208
  C      -1.648592      2.524454      7.660747
  C      -1.647533      3.887138      6.987602
  N      -2.866333      3.918912      6.228475
  H      -0.834151      0.652491      3.729906
  H      -1.171890     -0.833526      4.674385
  H      -0.228905      1.817630      5.638656
  H      -0.305261      0.268614      6.528434
  H      -1.609123      4.696549      7.736737
  H      -0.759854      3.997278      6.327931
  H      -2.425812      2.533389      8.436357
  H      -0.680247      2.246434      8.109900
  H      -4.830482     -0.235454      7.694635
  H      -4.386042      1.306819      8.468598
  H      -2.708411     -0.507962      6.670441
  H      -2.296467      0.152713      8.272681
  C       0.080847     -1.700699     -2.140039
  C      -1.386767     -1.369248     -2.043445
  O      -2.049319     -1.204069     -3.065126
  C      -2.065257     -1.230105     -0.696667
  C      -3.420634     -0.889220     -0.729868
  C      -4.182116     -0.724175      0.431939
  O      -5.481173     -0.398395      0.319092
  C      -3.553163     -0.890933      1.701963
  C      -4.339605     -0.693714      2.925287
  O      -5.572237     -0.499709      2.857989
  C      -3.691921     -0.678161      4.317068
  C      -2.194554     -1.250054      1.731660
  C      -1.448177     -1.421077      0.570032
  O      -0.121043     -1.776018      0.634524
  C      -9.896012      9.245631      5.829592
  C      -9.696409      7.996031      5.018380
  O     -10.645693      7.564631      4.309921
  C      -8.428553      7.269103      5.070651
  C      -7.398578      7.634152      5.961715
  C      -6.221949      6.906183      6.059421
  O      -5.253553      7.218669      6.973233
  C      -6.023818      5.761286      5.230212
  C      -4.890367      4.869475      5.356317
  O      -4.881281      3.782579      4.675889
  C      -3.705197      5.078765      6.243322
  C      -7.039259      5.409451      4.315795
  C      -8.230671      6.123892      4.231968
  O      -9.188885      5.697902      3.389920
  C     -12.627830      5.727959      6.507355
  C     -11.354282      6.154721      7.204676
  O     -11.319909      7.247748      7.774589
  C     -10.148097      5.265060      7.222673
  C      -9.120521      5.647669      8.097568
  C      -7.936987      4.924448      8.218167
  O      -6.967423      5.396756      9.029535
  C      -7.764949      3.729256      7.446434
  C      -6.490905      3.005570      7.503222
  O      -5.584604      3.376470      8.288031
  C      -6.237553      1.808214      6.578922
  C      -8.798705      3.344391      6.574225
  C      -9.962727      4.094651      6.431796
  O     -10.834969      3.643088      5.476035
  H       0.686426     -0.952239     -1.606138
  H       0.361541     -1.731104     -3.199927
  H       0.292934     -2.670013     -1.663164
  H      -3.893484     -0.752896     -1.704564
  H      -5.825356     -0.386853      1.272656
  H      -4.544455     -0.607496      5.010971
  H      -3.174585     -1.640331      4.517359
  H      -1.705124     -1.416455      2.693558
  H       0.122156     -1.862502      1.574745
  H     -10.018516      8.966958      6.892118
  H      -9.043709      9.935204      5.741932
  H     -10.814665      9.742576      5.495343
  H      -7.547322      8.481920      6.636255
  H      -5.582284      7.941510      7.540017
  H      -3.182232      6.000022      5.905135
  H      -4.062492      5.290533      7.269024
  H      -6.907467      4.525786      3.690889
  H      -9.981765      6.309409      3.583144
  H     -12.535515      5.912666      5.419891
  H     -12.875355      4.669993      6.683934
  H     -13.447999      6.360934      6.868546
  H      -9.257141      6.555097      8.688557
  H      -6.220819      4.711315      8.944524
  H      -6.659831      2.047947      5.592284
  H      -6.829961      0.958634      6.985684
  H      -8.698148      2.458547      5.944762
  H     -11.444247      4.359160      5.217300
  N      -2.575094      2.968113      3.811580
93
Coordinates from ORCA-job orca E -6659.893050888440
  N      -2.778710      0.454839      4.468432
  Mo     -3.380432      2.337496      5.095505
  N      -4.829110      1.494441      6.390205
  C      -4.274784      0.728841      7.502963
  C      -2.788067      0.386266      7.288047
  N      -2.020408      1.506719      6.640146
  C      -0.844137      0.972000      5.895594
  C      -1.357520      0.244081      4.614597
  C      -1.636099      2.523135      7.678845
  C      -1.634335      3.899457      7.033991
  N      -2.839730      3.943798      6.258924
  H      -0.800133      0.639109      3.741529
  H      -1.141598     -0.836485      4.698155
  H      -0.197662      1.822163      5.646795
  H      -0.281178      0.280070      6.545757
  H      -1.607330      4.690961      7.802657
  H      -0.734064      4.027826      6.393256
  H      -2.424092      2.509755      8.442851
  H      -0.674981      2.235943      8.137040
  H      -4.817744     -0.230382      7.650081
  H      -4.386905      1.306391      8.439476
  H      -2.694004     -0.486600      6.635157
  H      -2.303679      0.151077      8.250274
  C       0.013226     -1.726459     -2.140648
  C      -1.444721     -1.361672     -2.034182
  O      -2.108961     -1.172924     -3.049856
  C      -2.107969     -1.218622     -0.682541
  C      -3.453956     -0.843113     -0.697667
  C      -4.195890     -0.668660      0.474265
  O      -5.488154     -0.309477      0.382023
  C      -3.556554     -0.865753      1.733690
  C      -4.327758     -0.672560      2.967200
  O      -5.555040     -0.438259      2.910807
  C      -3.665752     -0.679307      4.350298
  C      -2.207390     -1.258866      1.744460
  C      -1.481141     -1.436458      0.572761
  O      -0.162348     -1.822912      0.614964
  C      -9.909113      9.209863      5.805344
  C      -9.671292      7.982337      4.974229
  O     -10.600179      7.540739      4.249574
  C      -8.394342      7.273924      5.034797
  C      -7.381274      7.643564      5.940530
  C      -6.201322      6.924095      6.051499
  O      -5.252550      7.241234      6.982249
  C      -5.984337      5.785918      5.218232
  C      -4.849841      4.890821      5.352370
  O      -4.848800      3.806323      4.675725
  C      -3.676955      5.097043      6.252375
  C      -6.983465      5.432058      4.289569
  C      -8.179729      6.136114      4.194600
  O      -9.125954      5.707956      3.340775
  C     -12.657292      5.700754      6.532608
  C     -11.383474      6.120428      7.231351
  O     -11.351578      7.199017      7.823935
  C     -10.171741      5.237053      7.227577
  C      -9.146381      5.607783      8.108049
  C      -7.960627      4.886111      8.213529
  O      -6.986087      5.342388      9.027312
  C      -7.789980      3.706096      7.425790
  C      -6.510477      2.988976      7.482637
  O      -5.622463      3.368277      8.279300
  C      -6.229317      1.812149      6.544188
  C      -8.818209      3.334588      6.543813
  C      -9.981655      4.087425      6.410787
  O     -10.849246      3.657323      5.442030
  H       0.638483     -0.999029     -1.602226
  H       0.287869     -1.754386     -3.201270
  H       0.205403     -2.702657     -1.671425
  H      -3.932772     -0.684522     -1.664743
  H      -5.814578     -0.287610      1.341969
  H      -4.508547     -0.601883      5.055020
  H      -3.152968     -1.645114      4.542510
  H      -1.711143     -1.445677      2.697491
  H       0.090202     -1.919738      1.550997
  H     -10.042685      8.905940      6.858076
  H      -9.070191      9.917290      5.747937
  H     -10.831735      9.694508      5.467093
  H      -7.545694      8.486029      6.615885
  H      -5.600872      7.953262      7.549941
  H      -3.158467      6.024712      5.920105
  H      -4.057332      5.322350      7.268805
  H      -6.836075      4.552591      3.664014
  H      -9.922005      6.317782      3.523359
  H     -12.571936      5.906140      5.449358
  H     -12.895920      4.638239      6.685145
  H     -13.479146      6.321413      6.908698
  H      -9.285867      6.503316      8.714501
  H      -6.244987      4.653074      8.931062
  H      -6.649150      2.061150      5.558552
  H      -6.823558      0.952102      6.930006
  H      -8.710762      2.463987      5.897175
  H     -11.445321      4.383679      5.185935
  N      -2.522912      2.983213      3.796548
93
Coordinates from ORCA-job orca E -6659.898355748577
  N      -2.781305      0.432008      4.475598
  Mo     -3.333674      2.352801      5.075485
  N      -4.825869      1.521645      6.377675
  C      -4.259622      0.767358      7.485738
  C      -2.776724      0.408827      7.272380
  N      -1.984708      1.510300      6.623120
  C      -0.825049      0.952339      5.874326
  C      -1.360331      0.212102      4.608180
  C      -1.590441      2.518948      7.662813
  C      -1.588680      3.901824      7.034480
  N      -2.794981      3.961068      6.266028
  H      -0.807016      0.588813      3.725368
  H      -1.150499     -0.868581      4.703322
  H      -0.171651      1.792039      5.609067
  H      -0.263444      0.265534      6.531258
  H      -1.553296      4.678948      7.817928
  H      -0.685710      4.037891      6.397764
  H      -2.376691      2.496648      8.428090
  H      -0.631664      2.219490      8.117273
  H      -4.794393     -0.195238      7.651039
  H      -4.361643      1.346635      8.423901
  H      -2.691245     -0.467964      6.626612
  H      -2.297088      0.171291      8.236702
  C      -0.035460     -1.715038     -2.116946
  C      -1.487984     -1.333103     -2.002223
  O      -2.150603     -1.122963     -3.014432
  C      -2.145764     -1.197765     -0.649866
  C      -3.485478     -0.800348     -0.659285
  C      -4.223552     -0.626475      0.513688
  O      -5.510648     -0.247552      0.423701
  C      -3.587352     -0.848783      1.770627
  C      -4.350493     -0.662107      3.009839
  O      -5.573172     -0.395037      2.965936
  C      -3.675879     -0.696631      4.383291
  C      -2.244803     -1.264234      1.775620
  C      -1.522459     -1.439862      0.602491
  O      -0.210508     -1.845949      0.643645
  C      -9.882911      9.202325      5.872948
  C      -9.640892      7.981191      5.036222
  O     -10.572244      7.534530      4.322960
  C      -8.354294      7.285188      5.077773
  C      -7.331880      7.668439      5.965818
  C      -6.144745      6.958639      6.066617
  O      -5.188107      7.295714      6.980329
  C      -5.933292      5.817187      5.238247
  C      -4.797886      4.912321      5.361763
  O      -4.823641      3.830155      4.694168
  C      -3.619821      5.114486      6.250270
  C      -6.940140      5.453697      4.325616
  C      -8.143488      6.146026      4.241599
  O      -9.095164      5.702028      3.403331
  C     -12.709635      5.616394      6.460539
  C     -11.438714      6.064778      7.144683
  O     -11.415327      7.153251      7.716319
  C     -10.215573      5.195825      7.152704
  C      -9.197164      5.597666      8.025323
  C      -8.001590      4.895372      8.147617
  O      -7.039035      5.383737      8.954907
  C      -7.815415      3.702477      7.384450
  C      -6.523049      2.999268      7.455160
  O      -5.645078      3.402229      8.247007
  C      -6.219705      1.821095      6.530507
  C      -8.836401      3.301081      6.508789
  C     -10.009726      4.035492      6.358074
  O     -10.872151      3.572102      5.401061
  H       0.599885     -1.004810     -1.569274
  H       0.236663     -1.732333     -3.177950
  H       0.145874     -2.698041     -1.659874
  H      -3.960912     -0.622377     -1.623900
  H      -5.836477     -0.228827      1.384280
  H      -4.505746     -0.615011      5.102220
  H      -3.164834     -1.664583      4.561680
  H      -1.750702     -1.466208      2.726336
  H       0.038541     -1.951985      1.579388
  H     -10.004010      8.890658      6.923771
  H      -9.052089      9.917944      5.813350
  H     -10.813365      9.678649      5.546735
  H      -7.492288      8.515200      6.635320
  H      -5.538892      8.004402      7.550030
  H      -3.109210      6.045916      5.908786
  H      -4.004051      5.365151      7.261740
  H      -6.794098      4.571056      3.705263
  H      -9.892958      6.306622      3.587375
  H     -12.632091      5.800835      5.373938
  H     -12.931130      4.553632      6.629253
  H     -13.537680      6.233527      6.827162
  H      -9.350923      6.501810      8.614041
  H      -6.288594      4.701132      8.882025
  H      -6.648696      2.054989      5.544528
  H      -6.812370      0.959124      6.920050
  H      -8.714061      2.420605      5.879797
  H     -11.471147      4.285531      5.120455
  N      -2.497146      2.972204      3.729582
93
Coordinates from ORCA-job orca E -6659.901396903826
  N      -2.741892      0.436625      4.503025
  Mo     -3.271260      2.380431      5.080164
  N      -4.809197      1.542246      6.361682
  C      -4.241864      0.802267      7.475204
  C      -2.757626      0.438476      7.282978
  N      -1.943992      1.531442      6.643730
  C      -0.785388      0.963563      5.903146
  C      -1.320399      0.216973      4.639958
  C      -1.553886      2.533298      7.690931
  C      -1.558768      3.922222      7.078205
  N      -2.762757      3.984433      6.307182
  H      -0.763451      0.587157      3.756674
  H      -1.108593     -0.862849      4.742006
  H      -0.128949      1.799388      5.632018
  H      -0.225840      0.282145      6.568230
  H      -1.529352      4.685392      7.876479
  H      -0.650852      4.075038      6.451936
  H      -2.341841      2.498698      8.454375
  H      -0.596212      2.232063      8.146852
  H      -4.768117     -0.164427      7.652301
  H      -4.350614      1.385031      8.411630
  H      -2.668055     -0.442753      6.644649
  H      -2.295377      0.200857      8.256207
  C      -0.149354     -1.763133     -2.168217
  C      -1.586332     -1.335862     -2.016999
  O      -2.262669     -1.092019     -3.013351
  C      -2.209519     -1.196611     -0.649974
  C      -3.535107     -0.752292     -0.624556
  C      -4.240665     -0.567130      0.566148
  O      -5.515712     -0.140743      0.512286
  C      -3.587849     -0.827155      1.805660
  C      -4.327364     -0.636599      3.057999
  O      -5.542924     -0.335514      3.030535
  C      -3.634638     -0.695310      4.421155
  C      -2.261302     -1.290880      1.777304
  C      -1.569470     -1.476792      0.586697
  O      -0.272249     -1.930001      0.597661
  C      -9.878379      9.191589      5.908901
  C      -9.616849      7.987116      5.054061
  O     -10.535032      7.546426      4.322388
  C      -8.324534      7.296425      5.100719
  C      -7.308247      7.680280      5.995264
  C      -6.116099      6.976188      6.098824
  O      -5.160551      7.321978      7.010117
  C      -5.897839      5.839326      5.268838
  C      -4.757199      4.931578      5.391519
  O      -4.785713      3.853641      4.724550
  C      -3.583697      5.136946      6.282517
  C      -6.898338      5.475509      4.350855
  C      -8.104838      6.162979      4.260729
  O      -9.045820      5.719255      3.409956
  C     -12.745316      5.543943      6.382673
  C     -11.488091      6.006212      7.082081
  O     -11.486674      7.086427      7.669929
  C     -10.251435      5.154371      7.087814
  C      -9.245308      5.561338      7.972505
  C      -8.041789      4.873020      8.099683
  O      -7.095220      5.363462      8.924945
  C      -7.835557      3.689269      7.328518
  C      -6.533901      2.998721      7.413108
  O      -5.672458      3.413227      8.216687
  C      -6.203567      1.822991      6.494171
  C      -8.842831      3.283261      6.439442
  C     -10.023924      4.005435      6.283426
  O     -10.877695      3.537573      5.320690
  H       0.520449     -1.081607     -1.624415
  H       0.100022     -1.775025     -3.235045
  H       0.010014     -2.757419     -1.726769
  H      -4.024265     -0.544125     -1.576603
  H      -5.815385     -0.116951      1.480584
  H      -4.452330     -0.621230      5.154523
  H      -3.117065     -1.661848      4.582004
  H      -1.755697     -1.522771      2.715123
  H      -0.007535     -2.053109      1.527284
  H     -10.018590      8.856501      6.950325
  H      -9.049558      9.911855      5.880225
  H     -10.805592      9.669965      5.576272
  H      -7.473754      8.527497      6.663589
  H      -5.517602      8.023964      7.584652
  H      -3.081606      6.074521      5.938779
  H      -3.979272      5.403839      7.287542
  H      -6.744049      4.596455      3.726822
  H      -9.844879      6.323883      3.580272
  H     -12.662820      5.743966      5.298905
  H     -12.945279      4.473753      6.531732
  H     -13.588095      6.140213      6.750694
  H      -9.416947      6.456480      8.570562
  H      -6.336949      4.690280      8.855974
  H      -6.627438      2.050223      5.503463
  H      -6.798045      0.956951      6.875454
  H      -8.703320      2.408296      5.805359
  H     -11.480229      4.247560      5.036849
  N      -2.457306      2.978101      3.720165
93
Coordinates from ORCA-job orca E -6659.903511421908
  N      -2.750476      0.414701      4.517563
  Mo     -3.246955      2.377904      5.066893
  N      -4.803262      1.544276      6.344945
  C      -4.229160      0.826692      7.467199
  C      -2.747549      0.450085      7.281622
  N      -1.919673      1.528032      6.633448
  C      -0.773475      0.940987      5.889562
  C      -1.327870      0.187195      4.638872
  C      -1.511033      2.530470      7.672531
  C      -1.529464      3.918859      7.058889
  N      -2.745969      3.977399      6.305513
  H      -0.779776      0.547677      3.746288
  H      -1.118392     -0.892434      4.745342
  H      -0.114418      1.768367      5.598680
  H      -0.209364      0.265549      6.556878
  H      -1.491404      4.678228      7.860865
  H      -0.629459      4.079147      6.423909
  H      -2.284668      2.496124      8.450648
  H      -0.545729      2.232004      8.113655
  H      -4.753891     -0.136352      7.671106
  H      -4.332376      1.425584      8.394559
  H      -2.665175     -0.441498      6.656900
  H      -2.293184      0.218907      8.260012
  C      -0.174649     -1.703191     -2.129761
  C      -1.616317     -1.289918     -1.981112
  O      -2.291260     -1.044377     -2.978626
  C      -2.242102     -1.166533     -0.615465
  C      -3.570196     -0.728653     -0.585252
  C      -4.277653     -0.557345      0.606406
  O      -5.555843     -0.141116      0.551356
  C      -3.623637     -0.824432      1.845670
  C      -4.355507     -0.646027      3.104734
  O      -5.566035     -0.324162      3.095483
  C      -3.643930     -0.718485      4.455718
  C      -2.294471     -1.281121      1.811285
  C      -1.601178     -1.453668      0.619002
  O      -0.301214     -1.898517      0.626618
  C      -9.855636      9.199827      5.931053
  C      -9.591692      8.004339      5.063593
  O     -10.506490      7.570434      4.324912
  C      -8.298811      7.310680      5.110482
  C      -7.277154      7.695779      5.997948
  C      -6.085100      6.989207      6.099841
  O      -5.119076      7.344520      6.996428
  C      -5.876659      5.845717      5.278793
  C      -4.736680      4.930899      5.399093
  O      -4.778865      3.848333      4.745143
  C      -3.552140      5.140788      6.274513
  C      -6.882319      5.480478      4.367613
  C      -8.085963      6.173477      4.275093
  O      -9.027998      5.730721      3.424472
  C     -12.767982      5.499001      6.347667
  C     -11.514858      5.967696      7.050362
  O     -11.521221      7.045925      7.642556
  C     -10.272917      5.123240      7.052472
  C      -9.269152      5.535271      7.938429
  C      -8.061202      4.855095      8.065781
  O      -7.120710      5.349445      8.896381
  C      -7.846043      3.674488      7.292165
  C      -6.539734      2.992458      7.380103
  O      -5.680869      3.416277      8.182531
  C      -6.198971      1.813328      6.466556
  C      -8.849627      3.263513      6.401298
  C     -10.035858      3.977414      6.245648
  O     -10.888057      3.503102      5.284752
  H       0.486190     -1.020122     -1.576561
  H       0.080443     -1.703920     -3.195203
  H      -0.008606     -2.699867     -1.695693
  H      -4.060392     -0.514549     -1.535516
  H      -5.862564     -0.138087      1.517996
  H      -4.445127     -0.655924      5.208326
  H      -3.113680     -1.680200      4.594180
  H      -1.784828     -1.512442      2.748090
  H      -0.033018     -2.023946      1.554848
  H     -10.008911      8.850157      6.965886
  H      -9.023730      9.916726      5.921169
  H     -10.778055      9.686021      5.596314
  H      -7.435157      8.550303      6.658860
  H      -5.470620      8.048441      7.572067
  H      -3.050394      6.071449      5.909171
  H      -3.934894      5.434816      7.277400
  H      -6.733651      4.597995      3.746860
  H      -9.820416      6.344337      3.582711
  H     -12.684603      5.703335      5.264339
  H     -12.958443      4.426386      6.491355
  H     -13.616070      6.087332      6.716263
  H      -9.447625      6.426847      8.539976
  H      -6.357121      4.683959      8.825991
  H      -6.623818      2.030491      5.473699
  H      -6.791796      0.947251      6.850783
  H      -8.702962      2.390670      5.765564
  H     -11.492428      4.210142      4.997530
  N      -2.468683      2.946968      3.677124
93
Coordinates from ORCA-job orca E -6659.905305052645
  N      -2.719047      0.431383      4.560611
  Mo     -3.202653      2.399153      5.096037
  N      -4.769640      1.549447      6.345395
  C      -4.198086      0.851594      7.480409
  C      -2.714910      0.472389      7.311957
  N      -1.877295      1.545494      6.667605
  C      -0.734452      0.952670      5.923632
  C      -1.295056      0.201631      4.673983
  C      -1.460401      2.545026      7.705350
  C      -1.498367      3.935020      7.095279
  N      -2.725166      3.983085      6.354180
  H      -0.752462      0.565354      3.779315
  H      -1.083637     -0.877859      4.774902
  H      -0.075653      1.777989      5.625453
  H      -0.166701      0.279648      6.589859
  H      -1.461610      4.689785      7.901849
  H      -0.606164      4.110613      6.454428
  H      -2.220768      2.504060      8.496247
  H      -0.486343      2.255345      8.132220
  H      -4.721651     -0.108902      7.700145
  H      -4.308218      1.464013      8.398306
  H      -2.628122     -0.424937      6.696080
  H      -2.275366      0.245323      8.297829
  C      -0.319717     -1.727146     -2.177831
  C      -1.747710     -1.282275     -1.990175
  O      -2.442209     -1.016334     -2.969154
  C      -2.334209     -1.151747     -0.609037
  C      -3.649068     -0.678295     -0.540826
  C      -4.319778     -0.493516      0.669589
  O      -5.583567     -0.031552      0.652589
  C      -3.643971     -0.788590      1.889915
  C      -4.347074     -0.610140      3.164862
  O      -5.555375     -0.282197      3.182465
  C      -3.607645     -0.707110      4.499178
  C      -2.328707     -1.279504      1.818225
  C      -1.669854     -1.462408      0.607686
  O      -0.383012     -1.942135      0.581051
  C      -9.839267      9.204311      5.961624
  C      -9.562500      8.022282      5.079009
  O     -10.464570      7.600893      4.318736
  C      -8.268617      7.328128      5.136665
  C      -7.251330      7.714247      6.028416
  C      -6.058590      7.008867      6.136953
  O      -5.091640      7.373197      7.029317
  C      -5.848023      5.861654      5.322869
  C      -4.707436      4.946076      5.448586
  O      -4.750823      3.860297      4.803335
  C      -3.517514      5.159153      6.318117
  C      -6.848753      5.494796      4.407210
  C      -8.050030      6.190539      4.303351
  O      -8.983900      5.748187      3.443412
  C     -12.778660      5.417328      6.208860
  C     -11.542788      5.895232      6.936145
  O     -11.569918      6.972555      7.530132
  C     -10.294705      5.061399      6.959171
  C      -9.309614      5.483937      7.861932
  C      -8.097591      4.816557      8.011209
  O      -7.179065      5.320657      8.860808
  C      -7.854606      3.638891      7.240423
  C      -6.542447      2.974384      7.348115
  O      -5.698254      3.409352      8.161263
  C      -6.171701      1.797435      6.439660
  C      -8.838831      3.217003      6.333079
  C     -10.030706      3.916293      6.158161
  O     -10.863165      3.427633      5.187138
  H       0.369560     -1.062282     -1.637325
  H      -0.090705     -1.726712     -3.249174
  H      -0.166186     -2.730384     -1.754508
  H      -4.157310     -0.441896     -1.476280
  H      -5.856965     -0.006614      1.627875
  H      -4.390220     -0.671532      5.272819
  H      -3.060193     -1.662829      4.600507
  H      -1.801592     -1.530684      2.740126
  H      -0.092933     -2.077118      1.501233
  H     -10.017413      8.835808      6.985883
  H      -9.004586      9.917167      5.983489
  H     -10.752486      9.700521      5.616112
  H      -7.410775      8.572607      6.683949
  H      -5.444560      8.077072      7.604155
  H      -3.010324      6.080693      5.937041
  H      -3.888237      5.470956      7.319258
  H      -6.697680      4.611470      3.788082
  H      -9.773997      6.366230      3.587533
  H     -12.674970      5.624146      5.127451
  H     -12.961990      4.342872      6.347740
  H     -13.638933      5.997538      6.561654
  H      -9.507368      6.373190      8.460912
  H      -6.405179      4.666867      8.801323
  H      -6.583720      2.004811      5.439663
  H      -6.758686      0.924767      6.816812
  H      -8.671636      2.346370      5.699328
  H     -11.470223      4.126231      4.886162
  N      -2.451440      2.961460      3.686013
93
Coordinates from ORCA-job orca E -6659.906959682575
  N      -2.708441      0.415601      4.615103
  Mo     -3.179544      2.387577      5.128424
  N      -4.741366      1.532882      6.361318
  C      -4.167268      0.865055      7.513803
  C      -2.683118      0.480500      7.356347
  N      -1.841207      1.542759      6.700572
  C      -0.707079      0.938283      5.952702
  C      -1.282738      0.183243      4.712253
  C      -1.406999      2.549068      7.723297
  C      -1.470451      3.934604      7.104077
  N      -2.713785      3.962855      6.385469
  H      -0.751547      0.545587      3.809959
  H      -1.070709     -0.896083      4.811449
  H      -0.049474      1.759331      5.639405
  H      -0.132928      0.270087      6.617837
  H      -1.429867      4.694760      7.905550
  H      -0.592721      4.118666      6.446409
  H      -2.145326      2.508838      8.534931
  H      -0.419603      2.273192      8.127457
  H      -4.692314     -0.087848      7.760596
  H      -4.277069      1.502361      8.414829
  H      -2.594899     -0.427276      6.756333
  H      -2.251874      0.267239      8.348897
  C      -0.446548     -1.616855     -2.207714
  C      -1.875728     -1.195599     -1.977597
  O      -2.598920     -0.928022     -2.935104
  C      -2.429120     -1.090085     -0.580946
  C      -3.747215     -0.632131     -0.474702
  C      -4.390470     -0.470862      0.753555
  O      -5.662187     -0.029707      0.775924
  C      -3.683297     -0.772660      1.952835
  C      -4.362553     -0.611533      3.242685
  O      -5.566031     -0.270408      3.283137
  C      -3.595066     -0.725808      4.559544
  C      -2.365881     -1.249750      1.843980
  C      -1.733308     -1.409822      0.616262
  O      -0.442779     -1.875468      0.554989
  C      -9.808656      9.213511      5.937859
  C      -9.524024      8.038169      5.048565
  O     -10.413548      7.631018      4.267248
  C      -8.235863      7.333435      5.126131
  C      -7.223343      7.719554      6.022939
  C      -6.035301      7.008519      6.144850
  O      -5.066798      7.380116      7.032840
  C      -5.827796      5.851016      5.345250
  C      -4.689850      4.934665      5.482533
  O      -4.737905      3.839809      4.856009
  C      -3.488428      5.154592      6.337100
  C      -6.824116      5.481146      4.426209
  C      -8.017309      6.187779      4.303028
  O      -8.942894      5.748914      3.432329
  C     -12.763422      5.361106      6.082089
  C     -11.545186      5.843258      6.836460
  O     -11.590834      6.918528      7.433039
  C     -10.295067      5.015232      6.882462
  C      -9.326356      5.443283      7.800776
  C      -8.114935      4.780774      7.971741
  O      -7.214540      5.287292      8.839363
  C      -7.852021      3.603914      7.205498
  C      -6.538876      2.950463      7.331837
  O      -5.707034      3.394534      8.153373
  C      -6.147658      1.768070      6.435793
  C      -8.819503      3.176587      6.282562
  C     -10.011968      3.869096      6.088630
  O     -10.828749      3.371552      5.108630
  H       0.246142     -0.949163     -1.675314
  H      -0.244436     -1.597803     -3.284419
  H      -0.268618     -2.623965     -1.803881
  H      -4.281616     -0.390734     -1.394315
  H      -5.915290     -0.034909      1.755876
  H      -4.357571     -0.714684      5.353755
  H      -3.032624     -1.675317      4.625998
  H      -1.812928     -1.503791      2.749556
  H      -0.129223     -2.015735      1.466702
  H     -10.017079      8.834191      6.952334
  H      -8.966917      9.916040      5.990123
  H     -10.707221      9.724683      5.575657
  H      -7.380150      8.586424      6.667772
  H      -5.416678      8.091758      7.599943
  H      -2.970870      6.056915      5.925755
  H      -3.835111      5.491703      7.337147
  H      -6.674430      4.592502      3.814296
  H      -9.725092      6.381968      3.553166
  H     -12.636196      5.569666      5.003466
  H     -12.945077      4.285706      6.216817
  H     -13.633929      5.936640      6.416898
  H      -9.537376      6.332133      8.395849
  H      -6.434184      4.639792      8.788662
  H      -6.548676      1.960528      5.429039
  H      -6.728125      0.892900      6.816059
  H      -8.638085      2.306639      5.651757
  H     -11.435870      4.065487      4.797163
  N      -2.470815      2.938302      3.696271
93
Coordinates from ORCA-job orca E -6659.908477270955
  N      -2.704655      0.421265      4.652345
  Mo     -3.169061      2.391005      5.161886
  N      -4.711964      1.521160      6.376102
  C      -4.129097      0.880132      7.541081
  C      -2.643617      0.493576      7.385486
  N      -1.803001      1.549158      6.719244
  C      -0.681514      0.939499      5.956856
  C      -1.277194      0.188525      4.723576
  C      -1.347079      2.558682      7.727459
  C      -1.441751      3.942005      7.106577
  N      -2.705273      3.951367      6.418963
  H      -0.762248      0.557001      3.814000
  H      -1.063481     -0.891330      4.811854
  H      -0.027093      1.759401      5.633377
  H      -0.098361      0.270591      6.613021
  H      -1.394149      4.706087      7.903938
  H      -0.583591      4.136539      6.426551
  H      -2.056845      2.514143      8.563873
  H      -0.343717      2.295904      8.099252
  H      -4.654078     -0.065861      7.810399
  H      -4.234752      1.538468      8.427403
  H      -2.554319     -0.420595      6.795489
  H      -2.214865      0.290673      8.381328
  C      -0.548273     -1.591672     -2.206828
  C      -1.975756     -1.174161     -1.960568
  O      -2.713121     -0.915611     -2.909446
  C      -2.510053     -1.062729     -0.556889
  C      -3.826602     -0.605729     -0.433363
  C      -4.452876     -0.440019      0.803248
  O      -5.723078      0.004354      0.837341
  C      -3.728481     -0.740139      1.994873
  C      -4.385067     -0.585205      3.299288
  O      -5.589859     -0.252811      3.368924
  C      -3.589069     -0.721414      4.595943
  C      -2.411570     -1.213612      1.866498
  C      -1.796632     -1.375880      0.630912
  O      -0.506416     -1.839526      0.552613
  C      -9.786256      9.231040      5.969037
  C      -9.493030      8.064707      5.071097
  O     -10.372464      7.667543      4.274959
  C      -8.209264      7.352839      5.159033
  C      -7.195922      7.737805      6.054994
  C      -6.011962      7.020930      6.179819
  O      -5.036681      7.395403      7.059108
  C      -5.813267      5.855328      5.389839
  C      -4.677860      4.938700      5.529933
  O      -4.734898      3.837045      4.919768
  C      -3.459283      5.160522      6.361779
  C      -6.811238      5.484326      4.473535
  C      -7.996850      6.201989      4.341820
  O      -8.922510      5.769908      3.467839
  C     -12.748785      5.295706      5.930897
  C     -11.549544      5.783996      6.711908
  O     -11.612188      6.861493      7.302183
  C     -10.298762      4.960785      6.789141
  C      -9.349015      5.398793      7.722267
  C      -8.139264      4.741505      7.920410
  O      -7.257035      5.254016      8.802728
  C      -7.855369      3.562506      7.165388
  C      -6.540296      2.923634      7.315062
  O      -5.725546      3.383297      8.144911
  C      -6.122020      1.738474      6.434200
  C      -8.803745      3.125074      6.227232
  C      -9.996240      3.809900      6.009208
  O     -10.794411      3.300457      5.020029
  H       0.148389     -0.919244     -1.685937
  H      -0.359560     -1.576617     -3.286018
  H      -0.362825     -2.596697     -1.801525
  H      -4.374279     -0.367634     -1.345885
  H      -5.964336      0.007217      1.821421
  H      -4.329958     -0.740263      5.410736
  H      -3.013704     -1.664817      4.620733
  H      -1.842911     -1.462337      2.763575
  H      -0.179226     -1.972622      1.460611
  H     -10.015313      8.839550      6.974231
  H      -8.941808      9.927595      6.046655
  H     -10.674567      9.752728      5.596728
  H      -7.346334      8.610116      6.693632
  H      -5.379003      8.114825      7.620843
  H      -2.929628      6.038748      5.915849
  H      -3.771722      5.520505      7.363487
  H      -6.667359      4.591593      3.866412
  H      -9.694313      6.419194      3.574374
  H     -12.594176      5.495722      4.854424
  H     -12.934490      4.221602      6.070713
  H     -13.627619      5.872960      6.239659
  H      -9.573694      6.290918      8.307201
  H      -6.469004      4.613701      8.760861
  H      -6.511500      1.914119      5.420648
  H      -6.690805      0.857516      6.817914
  H      -8.606816      2.253350      5.603862
  H     -11.401571      3.988611      4.696039
  N      -2.519060      2.945075      3.709173
93
Coordinates from ORCA-job orca E -6659.909748317097
  N      -2.693929      0.408868      4.697074
  Mo     -3.173049      2.374061      5.200543
  N      -4.693523      1.490569      6.395931
  C      -4.099613      0.878126      7.572319
  C      -2.611149      0.496761      7.421214
  N      -1.775998      1.549300      6.746577
  C      -0.660595      0.940973      5.975579
  C      -1.264463      0.187199      4.748893
  C      -1.310832      2.568155      7.738937
  C      -1.440419      3.946734      7.113797
  N      -2.718518      3.929999      6.450326
  H      -0.762964      0.562137      3.834262
  H      -1.042158     -0.891337      4.830961
  H      -0.012116      1.763231      5.646343
  H      -0.069240      0.274789      6.626917
  H      -1.393995      4.717750      7.904233
  H      -0.599219      4.152205      6.416053
  H      -1.996198      2.516801      8.594713
  H      -0.293493      2.324080      8.083934
  H      -4.620596     -0.063037      7.860754
  H      -4.204157      1.555662      8.443932
  H      -2.514735     -0.422573      6.840439
  H      -2.185566      0.307052      8.420926
  C      -0.653279     -1.513482     -2.223160
  C      -2.080986     -1.114024     -1.951833
  O      -2.838384     -0.861985     -2.886235
  C      -2.589498     -1.013079     -0.538158
  C      -3.907562     -0.570333     -0.385751
  C      -4.509580     -0.417524      0.864387
  O      -5.782451      0.016648      0.926542
  C      -3.758684     -0.719507      2.039117
  C      -4.392308     -0.586479      3.358112
  O      -5.597517     -0.260778      3.453627
  C      -3.569906     -0.738374      4.634996
  C      -2.439221     -1.176275      1.880625
  C      -1.848557     -1.323936      0.632190
  O      -0.555206     -1.772802      0.523916
  C      -9.763723      9.251667      5.913597
  C      -9.459239      8.097385      5.004740
  O     -10.317984      7.730213      4.173618
  C      -8.189487      7.363967      5.121335
  C      -7.191115      7.736625      6.038504
  C      -6.017624      7.007706      6.184737
  O      -5.053014      7.372631      7.078943
  C      -5.817977      5.838528      5.401386
  C      -4.687051      4.920434      5.557372
  O      -4.748232      3.809679      4.968257
  C      -3.456771      5.151337      6.370625
  C      -6.802361      5.475134      4.468298
  C      -7.974188      6.209958      4.308278
  O      -8.883591      5.791251      3.411679
  C     -12.703183      5.270154      5.827809
  C     -11.528662      5.742235      6.655405
  O     -11.609393      6.808775      7.261800
  C     -10.280555      4.917894      6.756282
  C      -9.354979      5.345078      7.717547
  C      -8.149376      4.686617      7.937715
  O      -7.293227      5.189097      8.849647
  C      -7.844171      3.517579      7.173192
  C      -6.530834      2.878253      7.334817
  O      -5.724304      3.330812      8.176463
  C      -6.103496      1.699406      6.452641
  C      -8.770096      3.091568      6.207614
  C      -9.958334      3.776795      5.971007
  O     -10.732168      3.278060      4.957875
  H       0.043618     -0.835709     -1.710328
  H      -0.482492     -1.491550     -3.304907
  H      -0.450487     -2.517967     -1.825768
  H      -4.476127     -0.333073     -1.285108
  H      -6.002364      0.014179      1.915931
  H      -4.291701     -0.786083      5.466192
  H      -2.983016     -1.674594      4.624131
  H      -1.848323     -1.422962      2.763080
  H      -0.208207     -1.904672      1.424528
  H     -10.034253      8.844984      6.901645
  H      -8.911116      9.930992      6.036136
  H     -10.628131      9.796923      5.520317
  H      -7.343131      8.610807      6.673440
  H      -5.394788      8.099334      7.631081
  H      -2.916270      6.002129      5.886551
  H      -3.741236      5.539703      7.368795
  H      -6.656106      4.581138      3.864492
  H      -9.645579      6.457052      3.494546
  H     -12.511728      5.482707      4.760041
  H     -12.899805      4.195977      5.948254
  H     -13.589033      5.847546      6.114615
  H      -9.594719      6.229749      8.307134
  H      -6.498410      4.553987      8.814131
  H      -6.489281      1.873130      5.437796
  H      -6.663340      0.812801      6.835946
  H      -8.557136      2.229288      5.577042
  H     -11.336644      3.967857      4.633474
  N      -2.584857      2.938293      3.723740
93
Coordinates from ORCA-job orca E -6659.911124860281
  N      -2.676635      0.383072      4.764963
  Mo     -3.163824      2.349947      5.262204
  N      -4.663368      1.461228      6.441676
  C      -4.056844      0.886253      7.632251
  C      -2.567937      0.501960      7.484398
  N      -1.731826      1.541686      6.792102
  C      -0.629511      0.923639      6.010986
  C      -1.247424      0.166026      4.794903
  C      -1.248378      2.573164      7.761593
  C      -1.405947      3.944627      7.128005
  N      -2.700460      3.909142      6.494669
  H      -0.757103      0.540082      3.873373
  H      -1.022303     -0.912261      4.875018
  H       0.019014      1.742578      5.673719
  H      -0.034298      0.257598      6.659260
  H      -1.351815      4.726269      7.907328
  H      -0.582640      4.150169      6.408922
  H      -1.906502      2.522971      8.638271
  H      -0.218690      2.341070      8.076974
  H      -4.575801     -0.046640      7.945595
  H      -4.154951      1.587936      8.484730
  H      -2.471265     -0.426608      6.918225
  H      -2.143401      0.329898      8.487787
  C      -0.823553     -1.375300     -2.255118
  C      -2.247014     -0.998362     -1.934842
  O      -3.035955     -0.743075     -2.841648
  C      -2.712579     -0.923903     -0.504583
  C      -4.030056     -0.498681     -0.304957
  C      -4.593510     -0.373339      0.965836
  O      -5.869401      0.043267      1.078057
  C      -3.804451     -0.687231      2.110105
  C      -4.405331     -0.584199      3.446900
  O      -5.605980     -0.250169      3.573044
  C      -3.553205     -0.760520      4.699226
  C      -2.485135     -1.125206      1.904925
  C      -1.932142     -1.244638      0.636718
  O      -0.636947     -1.675731      0.481579
  C      -9.731036      9.255529      5.901366
  C      -9.422915      8.095546      5.002202
  O     -10.278527      7.723928      4.170769
  C      -8.155770      7.358936      5.129345
  C      -7.153881      7.744236      6.037229
  C      -5.982568      7.013235      6.191988
  O      -5.012583      7.391460      7.074113
  C      -5.793203      5.827789      5.430725
  C      -4.665538      4.906523      5.597986
  O      -4.744046      3.784240      5.038696
  C      -3.415812      5.145195      6.380223
  C      -6.781442      5.451683      4.508132
  C      -7.948502      6.191354      4.335312
  O      -8.861873      5.764694      3.447197
  C     -12.663333      5.214028      5.627101
  C     -11.507140      5.691978      6.477160
  O     -11.594863      6.771231      7.058769
  C     -10.266755      4.861887      6.628989
  C      -9.361299      5.311675      7.598112
  C      -8.162706      4.655919      7.861309
  O      -7.322720      5.178802      8.775827
  C      -7.843872      3.469105      7.132352
  C      -6.529526      2.840663      7.333010
  O      -5.744264      3.322478      8.178010
  C      -6.075063      1.649847      6.485443
  C      -8.749990      3.019120      6.159027
  C      -9.933236      3.698612      5.882023
  O     -10.687286      3.172612      4.868377
  H      -0.119386     -0.698356     -1.751679
  H      -0.686069     -1.333822     -3.340909
  H      -0.597534     -2.383396     -1.880462
  H      -4.629171     -0.254653     -1.182156
  H      -6.056247      0.015704      2.073702
  H      -4.253534     -0.828501      5.548170
  H      -2.967407     -1.696441      4.652977
  H      -1.863623     -1.377496      2.764123
  H      -0.262528     -1.815380      1.369920
  H     -10.005387      8.853548      6.890092
  H      -8.879076      9.935106      6.026414
  H     -10.592120      9.799831      5.500246
  H      -7.300046      8.629763      6.657274
  H      -5.346503      8.134502      7.608825
  H      -2.864704      5.958490      5.845686
  H      -3.663195      5.574823      7.370201
  H      -6.641007      4.545622      3.921521
  H      -9.614968      6.443422      3.515337
  H     -12.437934      5.394527      4.560223
  H     -12.880930      4.146795      5.770415
  H     -13.548491      5.811265      5.872058
  H      -9.609668      6.213406      8.157218
  H      -6.523938      4.546617      8.761983
  H      -6.451776      1.792145      5.462551
  H      -6.622743      0.762246      6.884393
  H      -8.525157      2.141416      5.554852
  H     -11.289911      3.851589      4.519499
  N      -2.649492      2.914584      3.755681
93
Coordinates from ORCA-job orca E -6659.912525653057
  N      -2.659099      0.349224      4.814707
  Mo     -3.168986      2.320290      5.307235
  N      -4.653101      1.424834      6.475386
  C      -4.028926      0.887986      7.676181
  C      -2.539711      0.504780      7.529756
  N      -1.702725      1.534251      6.821920
  C      -0.607892      0.909192      6.036658
  C      -1.230329      0.143846      4.829245
  C      -1.210245      2.579762      7.772628
  C      -1.394568      3.944714      7.133242
  N      -2.700336      3.893112      6.522786
  H      -0.746902      0.516863      3.902905
  H      -0.996946     -0.932965      4.910248
  H       0.040772      1.725967      5.694278
  H      -0.010676      0.245579      6.686170
  H      -1.336494      4.734178      7.904543
  H      -0.584719      4.152608      6.399473
  H      -1.847071      2.527750      8.664757
  H      -0.171333      2.360102      8.065641
  H      -4.540763     -0.039350      8.014559
  H      -4.120700      1.611035      8.510678
  H      -2.442254     -0.431628      6.976768
  H      -2.115294      0.349785      8.536065
  C      -0.930324     -1.274547     -2.281495
  C      -2.348553     -0.911771     -1.923174
  O      -3.160113     -0.654115     -2.809241
  C      -2.783931     -0.856376     -0.482172
  C      -4.100081     -0.442064     -0.252922
  C      -4.640084     -0.335126      1.029780
  O      -5.915478      0.075089      1.169935
  C      -3.828674     -0.660897      2.154799
  C      -4.404976     -0.585145      3.504274
  O      -5.605854     -0.260377      3.658935
  C      -3.532439     -0.792050      4.736086
  C      -2.509933     -1.086137      1.920490
  C      -1.979593     -1.184699      0.640745
  O      -0.682842     -1.602990      0.458377
  C      -9.714258      9.263080      5.854395
  C      -9.401816      8.099394      4.961505
  O     -10.248987      7.731690      4.119835
  C      -8.141030      7.354052      5.104511
  C      -7.144815      7.740825      6.017656
  C      -5.977597      7.005300      6.185902
  O      -5.011242      7.387911      7.069754
  C      -5.792028      5.811957      5.436688
  C      -4.667584      4.883712      5.615537
  O      -4.763749      3.750940      5.085203
  C      -3.401047      5.135330      6.367036
  C      -6.775533      5.433683      4.510979
  C      -7.935420      6.181210      4.319368
  O      -8.840307      5.759902      3.420120
  C     -12.620363      5.201506      5.521600
  C     -11.483373      5.667792      6.402927
  O     -11.580798      6.743236      6.989493
  C     -10.248198      4.831634      6.578783
  C      -9.358663      5.279709      7.562953
  C      -8.166673      4.619626      7.848029
  O      -7.341541      5.137377      8.778542
  C      -7.840774      3.432263      7.124691
  C      -6.528453      2.801904      7.349264
  O      -5.759487      3.291994      8.204371
  C      -6.065134      1.602340      6.522527
  C      -8.730936      2.983434      6.136770
  C      -9.908260      3.665688      5.839707
  O     -10.648899      3.137472      4.817851
  H      -0.218134     -0.600468     -1.785855
  H      -0.819453     -1.218685     -3.369784
  H      -0.689061     -2.285486     -1.924571
  H      -4.716615     -0.191494     -1.116139
  H      -6.082460      0.037007      2.169666
  H      -4.217042     -0.883718      5.596918
  H      -2.948494     -1.727133      4.656114
  H      -1.870907     -1.343727      2.765508
  H      -0.293249     -1.748100      1.339436
  H      -9.997428      8.864477      6.842071
  H      -8.861367      9.940133      5.987700
  H     -10.568888      9.810217      5.443692
  H      -7.290529      8.632193      6.629452
  H      -5.341663      8.143303      7.589223
  H      -2.848038      5.913940      5.783765
  H      -3.619512      5.609524      7.342678
  H      -6.634157      4.522367      3.932524
  H      -9.582437      6.452462      3.467448
  H     -12.364439      5.378100      4.460933
  H     -12.854200      4.136646      5.658890
  H     -13.505349      5.808594      5.741879
  H      -9.613628      6.183216      8.116167
  H      -6.543128      4.504431      8.774497
  H      -6.444093      1.723202      5.497608
  H      -6.604922      0.715873      6.935341
  H      -8.498825      2.103287      5.538807
  H     -11.252631      3.813400      4.464791
  N      -2.730667      2.877146      3.776138
93
Coordinates from ORCA-job orca E -6659.913909522820
  N      -2.647028      0.305089      4.857570
  Mo     -3.186723      2.283169      5.346573
  N      -4.653801      1.385899      6.510940
  C      -4.008399      0.887761      7.719488
  C      -2.520987      0.502792      7.567869
  N      -1.683045      1.521047      6.840992
  C      -0.594577      0.886175      6.055746
  C      -1.220003      0.110325      4.858667
  C      -1.181457      2.581686      7.772444
  C      -1.384898      3.939122      7.123755
  N      -2.700741      3.879502      6.535516
  H      -0.740888      0.478297      3.926827
  H      -0.978201     -0.964759      4.944172
  H       0.056206      1.698394      5.706361
  H       0.002615      0.226446      6.709693
  H      -1.317906      4.736657      7.886392
  H      -0.586964      4.143788      6.376340
  H      -1.800200      2.532643      8.677606
  H      -0.135975      2.371369      8.047347
  H      -4.512177     -0.032992      8.085298
  H      -4.090308      1.632267      8.535098
  H      -2.427998     -0.441580      7.027498
  H      -2.092735      0.363992      8.574982
  C      -0.998138     -1.170729     -2.291314
  C      -2.413304     -0.819655     -1.908891
  O      -3.236974     -0.552355     -2.781352
  C      -2.830766     -0.788455     -0.462163
  C      -4.145897     -0.382993     -0.210751
  C      -4.671201     -0.299109      1.080009
  O      -5.945300      0.107259      1.241090
  C      -3.846247     -0.643868      2.189666
  C      -4.406498     -0.601051      3.546629
  O      -5.606488     -0.281230      3.723996
  C      -3.520078     -0.832066      4.763677
  C      -2.527792     -1.058402      1.933565
  C      -2.011650     -1.131329      0.645684
  O      -0.713689     -1.538234      0.440680
  C      -9.692988      9.282062      5.811769
  C      -9.376782      8.119539      4.917844
  O     -10.212133      7.765692      4.057619
  C      -8.125842      7.360599      5.076965
  C      -7.131431      7.745747      5.993013
  C      -5.968551      7.003955      6.170801
  O      -5.001963      7.389628      7.053722
  C      -5.791784      5.802916      5.432506
  C      -4.675376      4.859971      5.620849
  O      -4.800013      3.715603      5.125059
  C      -3.388228      5.124581      6.333496
  C      -6.775085      5.424882      4.506992
  C      -7.927873      6.180916      4.301799
  O      -8.833550      5.759476      3.402856
  C     -12.599667      5.176422      5.461272
  C     -11.469189      5.644034      6.349176
  O     -11.569968      6.722367      6.930263
  C     -10.235881      4.805866      6.541350
  C      -9.355568      5.261185      7.530232
  C      -8.167080      4.601979      7.834047
  O      -7.354866      5.127291      8.771467
  C      -7.837280      3.407590      7.123221
  C      -6.528907      2.769790      7.371047
  O      -5.766770      3.266025      8.229245
  C      -6.067563      1.555917      6.566420
  C      -8.717590      2.952489      6.129830
  C      -9.891749      3.633339      5.814771
  O     -10.621175      3.095599      4.790190
  H      -0.280855     -0.503584     -1.793180
  H      -0.901946     -1.096517     -3.379950
  H      -0.748840     -2.186714     -1.953730
  H      -4.772645     -0.120281     -1.063040
  H      -6.099194      0.055700      2.243159
  H      -4.194179     -0.942461      5.632504
  H      -2.940842     -1.767686      4.657995
  H      -1.879087     -1.327785      2.767838
  H      -0.312775     -1.695201      1.314659
  H      -9.990220      8.882621      6.795245
  H      -8.837001      9.952547      5.959922
  H     -10.537810      9.837466      5.391897
  H      -7.272808      8.643954      6.596142
  H      -5.325183      8.158408      7.557996
  H      -2.839022      5.864618      5.697800
  H      -3.576084      5.649723      7.288540
  H      -6.638080      4.506097      3.938751
  H      -9.572729      6.454142      3.446707
  H     -12.330308      5.334947      4.400923
  H     -12.846824      4.115729      5.610786
  H     -13.480946      5.795566      5.662412
  H      -9.615241      6.169996      8.072690
  H      -6.554322      4.497995      8.779748
  H      -6.454168      1.651315      5.541684
  H      -6.600704      0.675075      6.998284
  H      -8.481066      2.065942      5.542730
  H     -11.227039      3.764775      4.427504
  N      -2.824472      2.819661      3.789603
93
Coordinates from ORCA-job orca E -6659.915145452528
  N      -2.645695      0.260931      4.894584
  Mo     -3.220328      2.242010      5.378383
  N      -4.659899      1.341574      6.547206
  C      -3.991032      0.883407      7.761854
  C      -2.504834      0.499686      7.598858
  N      -1.674631      1.510015      6.848600
  C      -0.590236      0.867717      6.064683
  C      -1.219878      0.077738      4.880705
  C      -1.166162      2.587366      7.758342
  C      -1.389102      3.934108      7.094379
  N      -2.715939      3.864338      6.530954
  H      -0.749189      0.440875      3.941149
  H      -0.967249     -0.994985      4.970762
  H       0.058622      1.676223      5.702611
  H       0.011381      0.216606      6.723380
  H      -1.311976      4.741295      7.846555
  H      -0.605275      4.134528      6.331406
  H      -1.767371      2.545459      8.676009
  H      -0.114168      2.390114      8.016794
  H      -4.483752     -0.030064      8.158187
  H      -4.065248      1.650304      8.556676
  H      -2.415706     -0.452606      7.071352
  H      -2.068159      0.378244      8.604797
  C      -1.024014     -1.062768     -2.289360
  C      -2.441112     -0.733314     -1.893242
  O      -3.271713     -0.459746     -2.757820
  C      -2.851591     -0.730984     -0.444421
  C      -4.169598     -0.342227     -0.179469
  C      -4.689552     -0.285100      1.115133
  O      -5.965487      0.108837      1.289797
  C      -3.856729     -0.642895      2.215058
  C      -4.411253     -0.631008      3.574193
  O      -5.613584     -0.326058      3.763464
  C      -3.516653     -0.875108      4.783708
  C      -2.535280     -1.040327      1.945829
  C      -2.024039     -1.085022      0.654026
  O      -0.722541     -1.474279      0.435423
  C      -9.678598      9.306929      5.761887
  C      -9.370493      8.137378      4.873347
  O     -10.212803      7.779694      4.020551
  C      -8.125036      7.369784      5.038949
  C      -7.129243      7.751745      5.955590
  C      -5.973831      6.999895      6.144440
  O      -5.007844      7.383113      7.030516
  C      -5.808865      5.789394      5.419453
  C      -4.703536      4.831253      5.618300
  O      -4.857802      3.673435      5.164736
  C      -3.393116      5.109807      6.284530
  C      -6.793529      5.413525      4.494079
  C      -7.935551      6.182096      4.273775
  O      -8.837423      5.766690      3.367783
  C     -12.560308      5.189129      5.428619
  C     -11.438330      5.645133      6.332703
  O     -11.537456      6.723734      6.914996
  C     -10.214304      4.795888      6.536143
  C      -9.338739      5.243916      7.533125
  C      -8.159285      4.574341      7.848746
  O      -7.352332      5.094461      8.794116
  C      -7.834022      3.376129      7.141779
  C      -6.534169      2.726760      7.406415
  O      -5.773313      3.222806      8.266307
  C      -6.077626      1.500565      6.615880
  C      -8.708902      2.928446      6.140350
  C      -9.874233      3.619560      5.813123
  O     -10.596213      3.087575      4.780295
  H      -0.310002     -0.397925     -1.782475
  H      -0.934342     -0.967680     -3.377178
  H      -0.762833     -2.082813     -1.971762
  H      -4.802622     -0.070268     -1.024702
  H      -6.112435      0.040456      2.292191
  H      -4.184979     -1.004593      5.655774
  H      -2.935718     -1.807370      4.657868
  H      -1.881068     -1.318464      2.773421
  H      -0.314299     -1.642395      1.304101
  H      -9.967180      8.916072      6.751794
  H      -8.820261      9.977758      5.897819
  H     -10.526384      9.860366      5.344476
  H      -7.264824      8.656035      6.551814
  H      -5.322348      8.164888      7.520414
  H      -2.852302      5.806982      5.595351
  H      -3.546290      5.686859      7.214591
  H      -6.663235      4.487995      3.934341
  H      -9.559999      6.478979      3.389004
  H     -12.272241      5.339446      4.371600
  H     -12.823921      4.131860      5.578946
  H     -13.436810      5.820485      5.613322
  H      -9.594925      6.156313      8.071892
  H      -6.558796      4.458670      8.813169
  H      -6.476152      1.570332      5.594024
  H      -6.597145      0.623512      7.068716
  H      -8.474305      2.039784      5.554776
  H     -11.196227      3.758771      4.410586
  N      -2.931942      2.754262      3.796189
93
Coordinates from ORCA-job orca E -6659.916372191669
  N      -2.646588      0.219065      4.936056
  Mo     -3.254396      2.199747      5.414483
  N      -4.659609      1.295174      6.593513
  C      -3.964537      0.878886      7.812008
  C      -2.478634      0.496907      7.631857
  N      -1.663261      1.500541      6.854467
  C      -0.583701      0.852484      6.069754
  C      -1.221850      0.047167      4.901559
  C      -1.148071      2.593865      7.740306
  C      -1.392484      3.928140      7.059570
  N      -2.731762      3.845876      6.525989
  H      -0.765440      0.406373      3.952126
  H      -0.957745     -1.022911      4.994167
  H       0.059298      1.657912      5.690377
  H       0.026667      0.212780      6.731215
  H      -1.303982      4.745120      7.800543
  H      -0.626052      4.125091      6.278512
  H      -1.730142      2.561009      8.670713
  H      -0.089254      2.411837      7.980789
  H      -4.443855     -0.025266      8.242815
  H      -4.031093      1.669238      8.583526
  H      -2.393314     -0.463103      7.117771
  H      -2.029200      0.393932      8.634451
  C      -1.068867     -0.934559     -2.282177
  C      -2.486900     -0.628636     -1.869938
  O      -3.325183     -0.343859     -2.723699
  C      -2.888478     -0.662730     -0.419456
  C      -4.207775     -0.290231     -0.136991
  C      -4.719806     -0.265290      1.161762
  O      -5.996956      0.115220      1.353828
  C      -3.877000     -0.640508      2.248882
  C      -4.422317     -0.659188      3.611364
  O      -5.625593     -0.368473      3.815508
  C      -3.514783     -0.916613      4.809582
  C      -2.554781     -1.022887      1.961653
  C      -2.051601     -1.035222      0.665910
  O      -0.749172     -1.409715      0.429762
  C      -9.654542      9.341897      5.707902
  C      -9.354732      8.164120      4.827030
  O     -10.187009      7.823545      3.957576
  C      -8.122358      7.379645      5.010715
  C      -7.125064      7.756587      5.928136
  C      -5.979635      6.992807      6.128759
  O      -5.011040      7.374944      7.013833
  C      -5.828362      5.771390      5.419462
  C      -4.735505      4.800206      5.629197
  O      -4.919305      3.629920      5.223804
  C      -3.399797      5.090136      6.240583
  C      -6.815980      5.397137      4.496019
  C      -7.945360      6.179852      4.260771
  O      -8.849776      5.765304      3.356564
  C     -12.504719      5.184163      5.358420
  C     -11.397041      5.636341      6.281840
  O     -11.499154      6.717830      6.858869
  C     -10.185020      4.777982      6.509021
  C      -9.317206      5.225666      7.513481
  C      -8.148896      4.547404      7.849279
  O      -7.348915      5.068868      8.800248
  C      -7.825260      3.340200      7.156268
  C      -6.536938      2.682638      7.444659
  O      -5.782860      3.177180      8.311031
  C      -6.080989      1.440819      6.674669
  C      -8.692541      2.892543      6.148263
  C      -9.847711      3.591170      5.801571
  O     -10.563725      3.053970      4.767368
  H      -0.358201     -0.274896     -1.763639
  H      -0.986480     -0.812304     -3.367950
  H      -0.795917     -1.959754     -1.991575
  H      -4.848428     -0.004267     -0.972024
  H      -6.136625      0.021774      2.355333
  H      -4.174461     -1.066098      5.685505
  H      -2.929557     -1.842906      4.660518
  H      -1.893361     -1.314743      2.778698
  H      -0.332275     -1.594409      1.290962
  H      -9.959224      8.960570      6.696602
  H      -8.786953      9.999869      5.849305
  H     -10.489351      9.906496      5.278965
  H      -7.250358      8.670126      6.512809
  H      -5.314918      8.170047      7.488718
  H      -2.871778      5.740534      5.498043
  H      -3.512284      5.716758      7.143078
  H      -6.696672      4.463036      3.947968
  H      -9.563161      6.487256      3.367947
  H     -12.193110      5.321903      4.306239
  H     -12.781415      4.130728      5.513425
  H     -13.378935      5.825279      5.519236
  H      -9.570363      6.145865      8.040536
  H      -6.561060      4.427982      8.833897
  H      -6.488942      1.479047      5.655639
  H      -6.582592      0.568540      7.153326
  H      -8.459790      1.997188      5.571988
  H     -11.158620      3.723099      4.385802
  N      -3.046966      2.688223      3.813891
93
Coordinates from ORCA-job orca E -6659.917653700925
  N      -2.651112      0.180148      4.974473
  Mo     -3.293736      2.155618      5.448306
  N      -4.660028      1.245232      6.648065
  C      -3.936734      0.868921      7.866804
  C      -2.450708      0.492632      7.663350
  N      -1.658888      1.492841      6.856252
  C      -0.581810      0.841514      6.071864
  C      -1.227285      0.019413      4.919427
  C      -1.141488      2.602323      7.718178
  C      -1.403785      3.922008      7.017056
  N      -2.753651      3.827123      6.511629
  H      -0.787086      0.374970      3.959983
  H      -0.951423     -1.047651      5.014480
  H       0.052384      1.644555      5.673199
  H       0.039160      0.216003      6.736299
  H      -1.304305      4.749631      7.745362
  H      -0.653701      4.113306      6.219175
  H      -1.709168      2.582037      8.657559
  H      -0.077335      2.436118      7.946320
  H      -4.398699     -0.025995      8.332765
  H      -3.997411      1.680727      8.615116
  H      -2.368619     -0.474028      7.161767
  H      -1.983074      0.408578      8.659603
  C      -1.106997     -0.802599     -2.272548
  C      -2.524709     -0.514784     -1.846472
  O      -3.366757     -0.207464     -2.688557
  C      -2.920616     -0.591628     -0.396689
  C      -4.238294     -0.226997     -0.097103
  C      -4.744359     -0.237395      1.203863
  O      -6.020100      0.137513      1.413032
  C      -3.895770     -0.640318      2.277363
  C      -4.434353     -0.687313      3.641752
  O      -5.637045     -0.405938      3.858009
  C      -3.515908     -0.955800      4.830404
  C      -2.576220     -1.017192      1.971877
  C      -2.079507     -0.995656      0.674108
  O      -0.780363     -1.366740      0.420578
  C      -9.631200      9.381092      5.637363
  C      -9.339719      8.190947      4.770222
  O     -10.168861      7.850330      3.898488
  C      -8.121322      7.392189      4.976038
  C      -7.122472      7.764811      5.893661
  C      -5.990523      6.986885      6.109940
  O      -5.020276      7.367114      6.995402
  C      -5.853980      5.752409      5.420111
  C      -4.776163      4.769733      5.643685
  O      -4.988703      3.588578      5.291474
  C      -3.416462      5.067386      6.196321
  C      -6.844721      5.379153      4.498815
  C      -7.958785      6.177705      4.246260
  O      -8.866424      5.765069      3.343586
  C     -12.440203      5.182641      5.293675
  C     -11.341788      5.630703      6.230586
  O     -11.438827      6.719954      6.793706
  C     -10.147535      4.759194      6.487155
  C      -9.288513      5.207276      7.499412
  C      -8.134837      4.518739      7.860764
  O      -7.343735      5.043724      8.817425
  C      -7.812760      3.299290      7.186544
  C      -6.540395      2.630414      7.500633
  O      -5.793503      3.114996      8.377917
  C      -6.084419      1.375909      6.746485
  C      -8.671884      2.851155      6.171642
  C      -9.813828      3.558305      5.800935
  O     -10.520545      3.014536      4.763966
  H      -0.397825     -0.155639     -1.736500
  H      -1.028308     -0.645938     -3.354124
  H      -0.828691     -1.835356     -2.016497
  H      -4.883060      0.082650     -0.920401
  H      -6.155837      0.014062      2.411564
  H      -4.170457     -1.119648      5.707297
  H      -2.925587     -1.875840      4.663591
  H      -1.910970     -1.333374      2.776365
  H      -0.357732     -1.577665      1.272810
  H      -9.941415      9.015158      6.629819
  H      -8.757320     10.032189      5.770705
  H     -10.460084      9.947940      5.199976
  H      -7.235699      8.688850      6.464098
  H      -5.313678      8.175247      7.454292
  H      -2.905790      5.673468      5.405914
  H      -3.488954      5.737296      7.070872
  H      -6.738701      4.435800      3.964283
  H      -9.565409      6.501802      3.338084
  H     -12.106319      5.297118      4.245608
  H     -12.737003      4.137140      5.462831
  H     -13.306605      5.840315      5.426944
  H      -9.536854      6.137482      8.010767
  H      -6.562704      4.396114      8.871381
  H      -6.502826      1.384545      5.731959
  H      -6.562562      0.507359      7.252525
  H      -8.442424      1.947578      5.607401
  H     -11.103850      3.682789      4.364301
  N      -3.160914      2.620986      3.836417
93
Coordinates from ORCA-job orca E -6659.918988677815
  N      -2.666501      0.135102      5.011899
  Mo     -3.339155      2.102901      5.476856
  N      -4.661550      1.190031      6.710852
  C      -3.905523      0.855436      7.924337
  C      -2.420838      0.486776      7.691585
  N      -1.659057      1.482227      6.850171
  C      -0.587463      0.827059      6.062799
  C      -1.243627     -0.014907      4.931104
  C      -1.138951      2.610569      7.682458
  C      -1.422372      3.912456      6.957858
  N      -2.782943      3.800944      6.483421
  H      -0.823740      0.334408      3.959849
  H      -0.956571     -1.078616      5.030609
  H       0.034794      1.627351      5.640743
  H       0.047225      0.218009      6.728900
  H      -1.312367      4.754311      7.668396
  H      -0.690579      4.094337      6.141243
  H      -1.690965      2.606352      8.630885
  H      -0.069400      2.460590      7.897038
  H      -4.347279     -0.028897      8.427014
  H      -3.958099      1.687918      8.648945
  H      -2.342986     -0.486874      7.203346
  H      -1.929601      0.423810      8.678079
  C      -1.130263     -0.643336     -2.243944
  C      -2.549768     -0.377608     -1.810482
  O      -3.392514     -0.045959     -2.642236
  C      -2.945754     -0.504363     -0.364841
  C      -4.262951     -0.150263     -0.051783
  C      -4.767605     -0.202645      1.248237
  O      -6.042946      0.165109      1.471316
  C      -3.916968     -0.637651      2.307942
  C      -4.453288     -0.719471      3.671646
  O      -5.656266     -0.448859      3.896569
  C      -3.527344     -1.001137      4.851461
  C      -2.598778     -1.005537      1.987761
  C      -2.103852     -0.943904      0.691109
  O      -0.806955     -1.309558      0.423451
  C      -9.596585      9.425702      5.544508
  C      -9.327685      8.213175      4.701705
  O     -10.155967      7.878064      3.827832
  C      -8.128096      7.394318      4.931747
  C      -7.125259      7.765470      5.845771
  C      -6.009318      6.972032      6.080574
  O      -5.035286      7.351394      6.963094
  C      -5.891068      5.721718      5.416455
  C      -4.825773      4.731906      5.654839
  O      -5.063734      3.541052      5.363828
  C      -3.442822      5.035124      6.142358
  C      -6.888098      5.345294      4.503229
  C      -7.985714      6.159771      4.230735
  O      -8.898850      5.743991      3.334591
  C     -12.360936      5.195448      5.233806
  C     -11.269517      5.634039      6.183851
  O     -11.351527      6.734505      6.726689
  C     -10.099943      4.742803      6.474399
  C      -9.245344      5.191677      7.490290
  C      -8.110946      4.487521      7.878963
  O      -7.323011      5.011557      8.838768
  C      -7.799280      3.252425      7.228902
  C      -6.543594      2.572250      7.569020
  O      -5.802702      3.055685      8.451207
  C      -6.086646      1.304918      6.833954
  C      -8.654687      2.802740      6.211476
  C      -9.779965      3.522263      5.816220
  O     -10.484271      2.969890      4.782284
  H      -0.426351     -0.010918     -1.684624
  H      -1.050447     -0.447626     -3.318928
  H      -0.846134     -1.682741     -2.025718
  H      -4.908958      0.186706     -0.862995
  H      -6.177765      0.010068      2.465043
  H      -4.178244     -1.176939      5.728578
  H      -2.932082     -1.914578      4.668616
  H      -1.931743     -1.348593      2.779557
  H      -0.382539     -1.550697      1.266571
  H      -9.914173      9.086481      6.543650
  H      -8.709509     10.061204      5.663316
  H     -10.413727      9.999935      5.095159
  H      -7.222191      8.703152      6.396334
  H      -5.315882      8.173714      7.403970
  H      -2.954701      5.596082      5.305629
  H      -3.472485      5.744296      6.987871
  H      -6.798686      4.390051      3.987636
  H      -9.580911      6.497619      3.306448
  H     -12.003340      5.279669      4.191020
  H     -12.686761      4.161833      5.419694
  H     -13.213017      5.876544      5.336270
  H      -9.481507      6.135482      7.981429
  H      -6.557641      4.347816      8.917540
  H      -6.518999      1.281451      5.826269
  H      -6.536348      0.442289      7.373907
  H      -8.435150      1.887164      5.663713
  H     -11.052725      3.638608      4.363346
  N      -3.288019      2.545465      3.856150
93
Coordinates from ORCA-job orca E -6659.920375399323
  N      -2.685248      0.094528      5.045843
  Mo     -3.383034      2.051380      5.501175
  N      -4.663166      1.137141      6.773734
  C      -3.876487      0.840156      7.978382
  C      -2.394644      0.480822      7.717033
  N      -1.662917      1.471333      6.844094
  C      -0.597695      0.812803      6.052438
  C      -1.263296     -0.046854      4.940720
  C      -1.141249      2.618494      7.646141
  C      -1.444406      3.901845      6.897776
  N      -2.813474      3.773318      6.449822
  H      -0.861447      0.295386      3.959321
  H      -0.967943     -1.107725      5.045472
  H       0.013363      1.610527      5.609939
  H       0.049233      0.218150      6.719351
  H      -1.327231      4.760066      7.586953
  H      -0.728562      4.070300      6.064563
  H      -1.680316      2.631333      8.601456
  H      -0.067518      2.482059      7.849698
  H      -4.299581     -0.034408      8.511732
  H      -3.921164      1.689322      8.683055
  H      -2.320738     -0.498337      7.239484
  H      -1.879613      0.437045      8.692300
  C      -1.145729     -0.499962     -2.212090
  C      -2.565115     -0.243196     -1.774202
  O      -3.404484      0.119876     -2.595687
  C      -2.964260     -0.416226     -0.334567
  C      -4.278434     -0.062083     -0.010456
  C      -4.784297     -0.153578      1.286498
  O      -6.057478      0.215185      1.520515
  C      -3.936957     -0.627383      2.331943
  C      -4.472494     -0.739726      3.694077
  O      -5.674767     -0.472624      3.925823
  C      -3.543516     -1.040314      4.866009
  C      -2.622833     -0.996989      1.999445
  C      -2.126961     -0.898795      0.705839
  O      -0.834574     -1.269820      0.426429
  C      -9.567986      9.462735      5.447791
  C      -9.317643      8.227856      4.632337
  O     -10.147155      7.888695      3.761817
  C      -8.135487      7.393151      4.886790
  C      -7.128843      7.765557      5.796439
  C      -6.028429      6.957918      6.049434
  O      -5.050777      7.335198      6.929191
  C      -5.928551      5.692963      5.410766
  C      -4.873587      4.698456      5.664565
  O      -5.133298      3.501035      5.435573
  C      -3.470005      5.001844      6.087933
  C      -6.931545      5.312368      4.506706
  C      -8.013879      6.140850      4.215187
  O      -8.934117      5.723007      3.326531
  C     -12.279872      5.202999      5.181355
  C     -11.195816      5.634582      6.143284
  O     -11.262178      6.746539      6.663717
  C     -10.051069      4.725518      6.470505
  C      -9.202091      5.176329      7.489890
  C      -8.085002      4.459673      7.904303
  O      -7.298712      4.985798      8.863647
  C      -7.783603      3.210045      7.277445
  C      -6.542792      2.517416      7.641326
  O      -5.813047      2.993489      8.536598
  C      -6.086515      1.240132      6.923698
  C      -8.635018      2.758077      6.257645
  C      -9.744559      3.487970      5.839157
  O     -10.446884      2.928767      4.807566
  H      -0.442070      0.110529     -1.629217
  H      -1.061519     -0.266637     -3.279052
  H      -0.865661     -1.546914     -2.030535
  H      -4.921592      0.307169     -0.809319
  H      -6.195148      0.027941      2.507611
  H      -4.193584     -1.224843      5.741968
  H      -2.946833     -1.949467      4.669587
  H      -1.958261     -1.372930      2.778096
  H      -0.413752     -1.545459      1.260558
  H      -9.886589      9.151022      6.455084
  H      -8.671696     10.087900      5.548408
  H     -10.377670     10.038364      4.987501
  H      -7.210205      8.715631      6.327249
  H      -5.318548      8.170020      7.353728
  H      -3.005769      5.519762      5.210697
  H      -3.456205      5.743013      6.906198
  H      -6.858260      4.345888      4.010439
  H      -9.596462      6.493983      3.273942
  H     -11.899616      5.253440      4.144986
  H     -12.635455      4.182912      5.385186
  H     -13.115801      5.907276      5.251617
  H      -9.426475      6.132948      7.960338
  H      -6.543915      4.311281      8.960714
  H      -6.532597      1.190351      5.923355
  H      -6.509728      0.385059      7.496212
  H      -8.424917      1.831225      5.726332
  H     -11.000551      3.599277      4.372255
  N      -3.413088      2.475622      3.875950
93
Coordinates from ORCA-job orca E -6659.921757538589
  N      -2.706628      0.064810      5.068535
  Mo     -3.424950      2.009257      5.514769
  N      -4.668763      1.095359      6.828081
  C      -3.855803      0.832474      8.022525
  C      -2.378648      0.481170      7.736638
  N      -1.671747      1.464723      6.835906
  C      -0.613118      0.802171      6.039892
  C      -1.285272     -0.071167      4.944783
  C      -1.149131      2.629947      7.609263
  C      -1.466675      3.894864      6.836641
  N      -2.841556      3.752718      6.407091
  H      -0.895289      0.262578      3.955805
  H      -0.985536     -1.130158      5.056334
  H      -0.009387      1.597161      5.582716
  H       0.042089      0.217497      6.707667
  H      -1.345233      4.771082      7.501188
  H      -0.761889      4.044022      5.990671
  H      -1.680554      2.660351      8.568434
  H      -0.073133      2.502027      7.807067
  H      -4.264093     -0.033259      8.580528
  H      -3.892563      1.694967      8.711350
  H      -2.309627     -0.502430      7.267446
  H      -1.841715      0.453744      8.700552
  C      -1.121869     -0.419559     -2.185597
  C      -2.540682     -0.154237     -1.751699
  O      -3.368991      0.241839     -2.568827
  C      -2.952111     -0.357796     -0.319261
  C      -4.262043      0.010624      0.005398
  C      -4.778010     -0.105958      1.296298
  O      -6.047423      0.276026      1.530222
  C      -3.944781     -0.617649      2.334412
  C      -4.486640     -0.747421      3.692623
  O      -5.688564     -0.476616      3.923312
  C      -3.564626     -1.066748      4.863978
  C      -2.635651     -1.002466      2.000886
  C      -2.129879     -0.882008      0.712835
  O      -0.842756     -1.271510      0.432494
  C      -9.547636      9.495649      5.380255
  C      -9.311960      8.248266      4.579341
  O     -10.142531      7.912551      3.707990
  C      -8.143767      7.399419      4.847735
  C      -7.136391      7.769993      5.758251
  C      -6.048346      6.950531      6.024016
  O      -5.071631      7.318019      6.909053
  C      -5.962077      5.678706      5.398191
  C      -4.915882      4.678479      5.664903
  O      -5.197070      3.478021      5.495819
  C      -3.494023      4.976890      6.027774
  C      -6.965775      5.299035      4.496663
  C      -8.036844      6.138342      4.192167
  O      -8.960766      5.721340      3.306217
  C     -12.238558      5.204659      5.183527
  C     -11.145823      5.635833      6.135818
  O     -11.194051      6.758007      6.635885
  C     -10.015247      4.715256      6.482911
  C      -9.168183      5.166212      7.503245
  C      -8.064389      4.438318      7.934932
  O      -7.281657      4.959358      8.899301
  C      -7.774019      3.179481      7.321943
  C      -6.544909      2.472668      7.705678
  O      -5.823036      2.947460      8.608780
  C      -6.089884      1.187833      7.004183
  C      -8.622924      2.728602      6.299689
  C      -9.720979      3.467691      5.866885
  O     -10.422997      2.908367      4.834903
  H      -0.414551      0.164901     -1.581090
  H      -1.026054     -0.158052     -3.245006
  H      -0.857497     -1.474533     -2.030772
  H      -4.893952      0.411085     -0.787133
  H      -6.195452      0.066276      2.510745
  H      -4.220410     -1.254841      5.735261
  H      -2.970216     -1.975769      4.662482
  H      -1.982456     -1.410935      2.772893
  H      -0.435158     -1.578709      1.262098
  H      -9.863919      9.199996      6.392994
  H      -8.644824     10.113138      5.469535
  H     -10.352191     10.074585      4.915544
  H      -7.208199      8.725937      6.279384
  H      -5.329849      8.159277      7.326532
  H      -3.054792      5.456338      5.116464
  H      -3.438083      5.743106      6.821086
  H      -6.902988      4.326053      4.011681
  H      -9.609644      6.503145      3.238403
  H     -11.857792      5.221210      4.146839
  H     -12.615585      4.197561      5.412186
  H     -13.059117      5.927919      5.237229
  H      -9.383782      6.130260      7.962034
  H      -6.542807      4.269645      9.016684
  H      -6.551240      1.113866      6.012275
  H      -6.488652      0.342155      7.607913
  H      -8.421030      1.794249      5.778824
  H     -10.962535      3.584143      4.389390
  N      -3.532081      2.418962      3.889654
93
Coordinates from ORCA-job orca E -6659.923083918101
  N      -2.728034      0.034917      5.088149
  Mo     -3.463745      1.970704      5.525463
  N      -4.678306      1.065001      6.872269
  C      -3.843710      0.833685      8.057954
  C      -2.372081      0.482033      7.753697
  N      -1.680297      1.454317      6.828952
  C      -0.628968      0.785191      6.029308
  C      -1.307761     -0.099036      4.949312
  C      -1.154098      2.636054      7.574404
  C      -1.480159      3.882528      6.775939
  N      -2.860418      3.733322      6.361293
  H      -0.925641      0.224232      3.953387
  H      -1.006124     -1.156966      5.068609
  H      -0.028653      1.576296      5.560715
  H       0.031803      0.206770      6.697505
  H      -1.353033      4.776766      7.414372
  H      -0.783771      4.007553      5.919303
  H      -1.679605      2.685318      8.536574
  H      -0.076836      2.512725      7.768112
  H      -4.241973     -0.021801      8.638502
  H      -3.871805      1.709298      8.731150
  H      -2.310420     -0.506306      7.292579
  H      -1.818564      0.467309      8.708592
  C      -1.077610     -0.353760     -2.159335
  C      -2.498349     -0.083833     -1.734046
  O      -3.314633      0.336976     -2.551050
  C      -2.926025     -0.312367     -0.309520
  C      -4.234609      0.066188      0.009832
  C      -4.764673     -0.070643      1.293450
  O      -6.031605      0.321899      1.522661
  C      -3.947345     -0.612101      2.328273
  C      -4.499629     -0.757921      3.680074
  O      -5.702762     -0.486351      3.904941
  C      -3.588494     -1.090928      4.855706
  C      -2.639691     -1.007123      2.000442
  C      -2.120163     -0.868227      0.718955
  O      -0.835085     -1.270368      0.442799
  C      -9.536284      9.515533      5.331997
  C      -9.311804      8.260365      4.539548
  O     -10.147002      7.926228      3.670840
  C      -8.151347      7.402338      4.813169
  C      -7.140889      7.773660      5.721130
  C      -6.060519      6.946142      5.994735
  O      -5.082764      7.305768      6.882491
  C      -5.987214      5.669238      5.378794
  C      -4.948711      4.661220      5.657316
  O      -5.253824      3.460719      5.547103
  C      -3.509260      4.953415      5.958907
  C      -6.993190      5.288591      4.482103
  C      -8.057344      6.135039      4.169645
  O      -8.986524      5.717367      3.289134
  C     -12.215359      5.209554      5.205628
  C     -11.118733      5.640841      6.153090
  O     -11.158885      6.767916      6.643685
  C      -9.992732      4.715065      6.507451
  C      -9.144918      5.165804      7.527055
  C      -8.047943      4.430922      7.966688
  O      -7.264109      4.951344      8.930251
  C      -7.767878      3.166052      7.361203
  C      -6.549331      2.443852      7.761143
  O      -5.839775      2.908009      8.680467
  C      -6.099008      1.152073      7.071440
  C      -8.616165      2.716885      6.338003
  C      -9.707675      3.462357      5.898178
  O     -10.414390      2.902436      4.869187
  H      -0.370172      0.208934     -1.534133
  H      -0.968232     -0.069139     -3.211611
  H      -0.825673     -1.414929     -2.025315
  H      -4.853638      0.491090     -0.780403
  H      -6.190259      0.098183      2.498431
  H      -4.251827     -1.283910      5.720658
  H      -2.996948     -2.001193      4.651738
  H      -1.999953     -1.440507      2.770669
  H      -0.441843     -1.602255      1.269936
  H      -9.842843      9.230355      6.350916
  H      -8.630374     10.130994      5.408568
  H     -10.342005     10.094332      4.868870
  H      -7.205679      8.734274      6.234925
  H      -5.331325      8.152681      7.294550
  H      -3.097706      5.391565      5.014853
  H      -3.412636      5.744983      6.722322
  H      -6.939075      4.309159      4.008170
  H      -9.625744      6.506072      3.212049
  H     -11.837789      5.213745      4.167554
  H     -12.598964      4.206664      5.443221
  H     -13.030160      5.939801      5.255281
  H      -9.353818      6.134717      7.979254
  H      -6.531935      4.255855      9.054169
  H      -6.576599      1.056864      6.088996
  H      -6.479138      0.316184      7.699874
  H      -8.420686      1.777160      5.823686
  H     -10.948556      3.580579      4.420147
  N      -3.649429      2.364037      3.904062
93
Coordinates from ORCA-job orca E -6659.924344176578
  N      -2.747879      0.008185      5.108966
  Mo     -3.498881      1.935122      5.537227
  N      -4.686768      1.042082      6.916355
  C      -3.833568      0.840312      8.094295
  C      -2.366905      0.485692      7.776498
  N      -1.686422      1.444230      6.829235
  C      -0.642825      0.768105      6.025304
  C      -1.327974     -0.125287      4.958695
  C      -1.156510      2.642548      7.545024
  C      -1.487002      3.868164      6.716685
  N      -2.872120      3.714831      6.314054
  H      -0.951626      0.186053      3.956252
  H      -1.025531     -1.182481      5.086884
  H      -0.044654      1.555516      5.547381
  H       0.023347      0.193598      6.692204
  H      -1.353788      4.781356      7.325996
  H      -0.797048      3.964005      5.851184
  H      -1.678336      2.713612      8.508619
  H      -0.078615      2.522503      7.737469
  H      -4.223191     -0.004982      8.695722
  H      -3.855546      1.727737      8.753292
  H      -2.312604     -0.507622      7.323998
  H      -1.800159      0.481981      8.724037
  C      -1.039284     -0.286080     -2.139767
  C      -2.462595     -0.016508     -1.721469
  O      -3.269259      0.424179     -2.537847
  C      -2.904697     -0.269609     -0.304542
  C      -4.213745      0.113042      0.009670
  C      -4.757174     -0.045196      1.285978
  O      -6.024033      0.348939      1.510105
  C      -3.952157     -0.609880      2.317570
  C      -4.512211     -0.769943      3.663772
  O      -5.717739     -0.505065      3.883408
  C      -3.610609     -1.111721      4.844535
  C      -2.644353     -1.010219      1.995049
  C      -2.112539     -0.852095      0.719897
  O      -0.827796     -1.260987      0.446916
  C      -9.526370      9.535135      5.284113
  C      -9.308849      8.270814      4.503666
  O     -10.145669      7.933946      3.636388
  C      -8.155454      7.405683      4.785542
  C      -7.142564      7.777481      5.691762
  C      -6.069429      6.941821      5.972674
  O      -5.090240      7.291582      6.863688
  C      -6.009112      5.661450      5.363840
  C      -4.976405      4.645697      5.652787
  O      -5.305314      3.448737      5.600158
  C      -3.520935      4.931077      5.890765
  C      -7.017361      5.279981      4.471550
  C      -8.074975      6.133615      4.152595
  O      -9.010917      5.717596      3.278060
  C     -12.190841      5.209354      5.220089
  C     -11.089504      5.646391      6.158994
  O     -11.123545      6.779538      6.637104
  C      -9.969005      4.715841      6.524792
  C      -9.121565      5.168990      7.543672
  C      -8.034188      4.426769      7.997145
  O      -7.255648      4.946549      8.965705
  C      -7.763820      3.154949      7.401717
  C      -6.554700      2.420014      7.817265
  O      -5.848561      2.881495      8.741503
  C      -6.108387      1.122013      7.137322
  C      -8.610244      2.704270      6.378161
  C      -9.693853      3.455308      5.927016
  O     -10.402731      2.892996      4.900274
  H      -0.332895      0.257094     -1.495541
  H      -0.918519      0.020309     -3.184907
  H      -0.796333     -1.352274     -2.025377
  H      -4.822098      0.557295     -0.778775
  H      -6.193030      0.108432      2.480516
  H      -4.281582     -1.311827      5.701731
  H      -3.020284     -2.022949      4.639405
  H      -2.016949     -1.464665      2.763688
  H      -0.446909     -1.615048      1.270875
  H      -9.824374      9.262684      6.309328
  H      -8.619073     10.151152      5.348443
  H     -10.334141     10.110305      4.819458
  H      -7.201187      8.742437      6.198886
  H      -5.328380      8.143257      7.272452
  H      -3.141804      5.330105      4.917242
  H      -3.385946      5.745351      6.623356
  H      -6.971286      4.294506      4.008098
  H      -9.643143      6.510769      3.198125
  H     -11.818584      5.197883      4.179660
  H     -12.579255      4.210933      5.470559
  H     -13.000799      5.945879      5.263977
  H      -9.324668      6.143738      7.987119
  H      -6.541578      4.237919      9.113250
  H      -6.604324      1.004569      6.166353
  H      -6.469208      0.295399      7.788056
  H      -8.419042      1.758404      5.872305
  H     -10.928856      3.572634      4.443438
  N      -3.762225      2.308881      3.922429
93
Coordinates from ORCA-job orca E -6659.925551366252
  N      -2.767431     -0.021742      5.129940
  Mo     -3.533028      1.897370      5.543655
  N      -4.699401      1.026323      6.951735
  C      -3.832683      0.852430      8.125415
  C      -2.369217      0.491376      7.800917
  N      -1.696364      1.432545      6.832269
  C      -0.658367      0.747109      6.029597
  C      -1.347121     -0.156679      4.975384
  C      -1.165584      2.647907      7.515874
  C      -1.494586      3.849316      6.651950
  N      -2.882809      3.692979      6.256637
  H      -0.973161      0.140333      3.967424
  H      -1.045025     -1.212901      5.115481
  H      -0.060794      1.529207      5.542164
  H       0.011449      0.177532      6.697437
  H      -1.356069      4.781252      7.230682
  H      -0.807433      3.913441      5.781370
  H      -1.687549      2.745393      8.477502
  H      -0.087700      2.532408      7.712016
  H      -4.215806      0.019303      8.747791
  H      -3.851675      1.751883      8.768168
  H      -2.321254     -0.508074      7.360645
  H      -1.794430      0.499581      8.743891
  C      -0.986066     -0.213193     -2.114713
  C      -2.414457      0.047913     -1.707833
  O      -3.212225      0.501661     -2.525814
  C      -2.872687     -0.229960     -0.300123
  C      -4.185402      0.147649      0.005513
  C      -4.743971     -0.034413      1.272548
  O      -6.013913      0.351699      1.488849
  C      -3.949239     -0.615087      2.303170
  C      -4.520548     -0.790940      3.641855
  O      -5.730703     -0.542141      3.851248
  C      -3.630190     -1.135522      4.830912
  C      -2.637815     -1.011292      1.989017
  C      -2.092425     -0.831621      0.722169
  O      -0.805168     -1.237805      0.454815
  C      -9.507326      9.550005      5.253862
  C      -9.305677      8.281486      4.476180
  O     -10.152359      7.950063      3.615814
  C      -8.156953      7.407951      4.753780
  C      -7.137034      7.778280      5.653394
  C      -6.070067      6.934989      5.935727
  O      -5.084925      7.274978      6.824787
  C      -6.024865      5.651496      5.334112
  C      -4.999900      4.627326      5.633807
  O      -5.351806      3.437670      5.640031
  C      -3.531819      4.903481      5.810365
  C      -7.038092      5.270371      4.448635
  C      -8.090327      6.131199      4.127820
  O      -9.033709      5.715636      3.261339
  C     -12.192508      5.212637      5.268088
  C     -11.078135      5.655490      6.188617
  O     -11.100810      6.794952      6.652805
  C      -9.960036      4.721538      6.554552
  C      -9.106584      5.176372      7.567789
  C      -8.023506      4.429311      8.024227
  O      -7.238147      4.951566      8.986573
  C      -7.764438      3.152107      7.436418
  C      -6.564330      2.407468      7.862542
  O      -5.868457      2.857225      8.800192
  C      -6.121771      1.103159      7.189813
  C      -8.614074      2.700798      6.416346
  C      -9.693854      3.455830      5.962478
  O     -10.406337      2.892897      4.938393
  H      -0.286445      0.315533     -1.451078
  H      -0.852903      0.113471     -3.152197
  H      -0.746009     -1.282118     -2.017896
  H      -4.784326      0.605466     -0.782614
  H      -6.193799      0.093145      2.452905
  H      -4.311739     -1.343980      5.677035
  H      -3.037370     -2.045930      4.627492
  H      -2.021462     -1.481146      2.757278
  H      -0.434724     -1.610366      1.275463
  H      -9.789897      9.284382      6.285302
  H      -8.596852     10.163376      5.302292
  H     -10.319659     10.125876      4.797840
  H      -7.187564      8.746580      6.155423
  H      -5.310870      8.131010      7.231366
  H      -3.183855      5.261516      4.810799
  H      -3.362971      5.740712      6.509147
  H      -7.001704      4.279853      3.994776
  H      -9.660703      6.513327      3.179366
  H     -11.834183      5.185057      4.222814
  H     -12.583716      4.219603      5.535511
  H     -12.997189      5.955211      5.312085
  H      -9.301852      6.155798      8.004993
  H      -6.530360      4.238970      9.138532
  H      -6.632114      0.966337      6.229284
  H      -6.466057      0.284361      7.858063
  H      -8.428281      1.751006      5.915538
  H     -10.926449      3.573526      4.476309
  N      -3.867714      2.244283      3.937274
93
Coordinates from ORCA-job orca E -6659.926796044207
  N      -2.781978     -0.044491      5.152306
  Mo     -3.566269      1.862327      5.558219
  N      -4.708785      1.012117      6.990509
  C      -3.829408      0.862369      8.160191
  C      -2.367592      0.496644      7.829376
  N      -1.703865      1.423568      6.843733
  C      -0.670141      0.734028      6.040311
  C      -1.360339     -0.177856      4.995317
  C      -1.177331      2.654864      7.497012
  C      -1.505592      3.832043      6.599553
  N      -2.895708      3.670580      6.209107
  H      -0.989021      0.108442      3.983273
  H      -1.056653     -1.232816      5.144415
  H      -0.075275      1.513589      5.545420
  H       0.005309      0.168670      6.706392
  H      -1.364744      4.780120      7.150844
  H      -0.819459      3.869571      5.726580
  H      -1.700970      2.776787      8.455133
  H      -0.098999      2.548038      7.698141
  H      -4.204875      0.039649      8.800709
  H      -3.847989      1.771355      8.788659
  H      -2.324106     -0.507862      7.399532
  H      -1.787025      0.514264      8.769040
  C      -0.960470     -0.141749     -2.106330
  C      -2.393687      0.100212     -1.704300
  O      -3.191587      0.554205     -2.521875
  C      -2.857935     -0.197726     -0.301961
  C      -4.176362      0.163617     -0.001386
  C      -4.742669     -0.040817      1.259000
  O      -6.018539      0.325060      1.470560
  C      -3.947785     -0.623978      2.288426
  C      -4.524971     -0.815866      3.621827
  O      -5.740957     -0.594816      3.822568
  C      -3.639757     -1.154453      4.817366
  C      -2.630292     -1.004018      1.979372
  C      -2.078803     -0.804533      0.718267
  O      -0.786568     -1.196491      0.453513
  C      -9.489795      9.569324      5.225531
  C      -9.302922      8.292919      4.457306
  O     -10.156924      7.962114      3.604062
  C      -8.160500      7.411915      4.737162
  C      -7.133802      7.780260      5.629985
  C      -6.074293      6.928652      5.914596
  O      -5.082059      7.260990      6.799467
  C      -6.044549      5.640996      5.321993
  C      -5.026179      4.609636      5.631151
  O      -5.397340      3.430040      5.695016
  C      -3.548121      4.874331      5.744531
  C      -7.064275      5.259946      4.444837
  C      -8.109475      6.129357      4.121257
  O      -9.061748      5.717015      3.263263
  C     -12.164575      5.219083      5.270554
  C     -11.049067      5.664960      6.188540
  O     -11.065986      6.808795      6.642091
  C      -9.938373      4.726911      6.564419
  C      -9.085913      5.183042      7.578158
  C      -8.012208      4.430212      8.046789
  O      -7.227838      4.953934      9.009923
  C      -7.760518      3.146784      7.470085
  C      -6.572610      2.393903      7.911912
  O      -5.883619      2.836836      8.857256
  C      -6.130955      1.083995      7.245945
  C      -8.607564      2.694546      6.448540
  C      -9.679010      3.454151      5.983438
  O     -10.391266      2.887403      4.961265
  H      -0.268805      0.382913     -1.431150
  H      -0.824292      0.199754     -3.138665
  H      -0.712822     -1.210255     -2.022293
  H      -4.773956      0.624240     -0.789094
  H      -6.202738      0.051295      2.429762
  H      -4.330058     -1.376775      5.652419
  H      -3.038792     -2.059970      4.614219
  H      -2.016827     -1.478868      2.747049
  H      -0.418620     -1.579018      1.270809
  H      -9.759089      9.315373      6.263511
  H      -8.576240     10.179683      5.256130
  H     -10.305999     10.143614      4.774243
  H      -7.174618      8.752988      6.124705
  H      -5.295436      8.122398      7.201529
  H      -3.232980      5.193355      4.722106
  H      -3.347833      5.731945      6.409300
  H      -7.039198      4.264160      4.001510
  H      -9.680959      6.521721      3.179075
  H     -11.807298      5.183700      4.224946
  H     -12.558290      4.228594      5.543770
  H     -12.966996      5.964615      5.309361
  H      -9.275412      6.167597      8.006670
  H      -6.530439      4.235245      9.175797
  H      -6.654306      0.928054      6.295897
  H      -6.456313      0.270960      7.929746
  H      -8.425365      1.739962      5.955490
  H     -10.904373      3.566967      4.490108
  N      -3.978723      2.185437      3.966299
93
Coordinates from ORCA-job orca E -6659.928213125238
  N      -2.787047     -0.046041      5.162170
  Mo     -3.592086      1.841904      5.557870
  N      -4.722828      1.016515      7.005672
  C      -3.843054      0.882574      8.179458
  C      -2.378412      0.513132      7.857653
  N      -1.714154      1.427026      6.866365
  C      -0.678998      0.737692      6.066815
  C      -1.360534     -0.177443      5.020212
  C      -1.201299      2.672952      7.492800
  C      -1.518824      3.825444      6.559562
  N      -2.905351      3.657514      6.157643
  H      -0.982615      0.100068      4.009183
  H      -1.056711     -1.231149      5.179735
  H      -0.083221      1.517294      5.573153
  H      -0.001994      0.172690      6.732084
  H      -1.383221      4.787511      7.087246
  H      -0.822737      3.839761      5.693754
  H      -1.737479      2.819614      8.440416
  H      -0.124286      2.577861      7.710862
  H      -4.217400      0.067749      8.830655
  H      -3.868334      1.797176      8.797960
  H      -2.334847     -0.495532      7.437106
  H      -1.804278      0.535561      8.801569
  C      -0.916662     -0.138000     -2.126733
  C      -2.358569      0.068602     -1.736970
  O      -3.163189      0.490587     -2.564594
  C      -2.825543     -0.227398     -0.334340
  C      -4.156131      0.098802     -0.049022
  C      -4.728511     -0.113145      1.207367
  O      -6.016967      0.210899      1.404011
  C      -3.924335     -0.662006      2.249040
  C      -4.508008     -0.854791      3.579156
  O      -5.732727     -0.681504      3.762458
  C      -3.628963     -1.159664      4.789777
  C      -2.593783     -1.006755      1.955528
  C      -2.038155     -0.802947      0.697652
  O      -0.734020     -1.161005      0.445463
  C      -9.478723      9.596969      5.268878
  C      -9.304820      8.323261      4.493564
  O     -10.169227      7.998741      3.649226
  C      -8.162389      7.437819      4.757366
  C      -7.125715      7.795862      5.642482
  C      -6.070403      6.935165      5.913183
  O      -5.067509      7.250557      6.792807
  C      -6.055760      5.651087      5.313842
  C      -5.044248      4.608760      5.621969
  O      -5.433944      3.443233      5.731388
  C      -3.559975      4.857665      5.683431
  C      -7.083606      5.279016      4.443765
  C      -8.125224      6.158226      4.133528
  O      -9.088973      5.758164      3.283182
  C     -12.168942      5.229883      5.290917
  C     -11.047580      5.680397      6.200114
  O     -11.059769      6.826549      6.647220
  C      -9.939128      4.741209      6.574689
  C      -9.085479      5.195555      7.588270
  C      -8.017362      4.438128      8.060703
  O      -7.232296      4.960502      9.024950
  C      -7.770009      3.152536      7.487884
  C      -6.589869      2.395525      7.936444
  O      -5.905670      2.830002      8.887923
  C      -6.144817      1.084159      7.270381
  C      -8.616406      2.702599      6.464680
  C      -9.682992      3.466278      5.996222
  O     -10.395052      2.901536      4.972968
  H      -0.243149      0.408525     -1.450936
  H      -0.781923      0.197327     -3.161138
  H      -0.644182     -1.199529     -2.031355
  H      -4.758988      0.533725     -0.847193
  H      -6.202970     -0.063549      2.362619
  H      -4.331998     -1.397752      5.609288
  H      -3.009222     -2.055638      4.599471
  H      -1.976357     -1.458635      2.733806
  H      -0.362206     -1.529548      1.267435
  H      -9.728433      9.340145      6.311077
  H      -8.565242     10.207869      5.284193
  H     -10.304070     10.170967      4.834288
  H      -7.157736      8.766048      6.142794
  H      -5.268648      8.111119      7.202823
  H      -3.271135      5.150356      4.646530
  H      -3.336915      5.727454      6.325049
  H      -7.069684      4.283659      3.999164
  H      -9.704419      6.568715      3.211589
  H     -11.819581      5.193985      4.242707
  H     -12.557940      4.238729      5.567352
  H     -12.972743      5.973794      5.333247
  H      -9.271546      6.181435      8.015056
  H      -6.543240      4.236977      9.199883
  H      -6.676881      0.915520      6.327848
  H      -6.455297      0.271896      7.961672
  H      -8.435368      1.747561      5.972681
  H     -10.902706      3.582534      4.498127
  N      -4.075728      2.141758      3.982351
93
Coordinates from ORCA-job orca E -6659.929781387110
  N      -2.791286     -0.055340      5.173158
  Mo     -3.626706      1.810331      5.563235
  N      -4.737640      1.013993      7.024378
  C      -3.853297      0.900161      8.201115
  C      -2.385435      0.528152      7.886029
  N      -1.725292      1.428062      6.887506
  C      -0.688107      0.739745      6.095177
  C      -1.359670     -0.181365      5.048804
  C      -1.230354      2.689320      7.482659
  C      -1.543839      3.815773      6.516020
  N      -2.926912      3.636435      6.110054
  H      -0.976774      0.090139      4.039635
  H      -1.052797     -1.232759      5.217180
  H      -0.094425      1.518418      5.597922
  H      -0.007220      0.180080      6.761055
  H      -1.413157      4.788522      7.025391
  H      -0.840660      3.816139      5.656084
  H      -1.775581      2.860279      8.420348
  H      -0.153105      2.614515      7.712675
  H      -4.222640      0.096155      8.867579
  H      -3.884565      1.823591      8.802678
  H      -2.340625     -0.486651      7.480804
  H      -1.818574      0.559826      8.834482
  C      -0.889924     -0.101292     -2.143634
  C      -2.341161      0.048623     -1.765270
  O      -3.157805      0.426975     -2.601444
  C      -2.804981     -0.251967     -0.362547
  C      -4.149449      0.019958     -0.089384
  C      -4.721719     -0.205741      1.163969
  O      -6.024029      0.061679      1.349011
  C      -3.900480     -0.708870      2.216812
  C      -4.487564     -0.910418      3.544548
  O      -5.718894     -0.793331      3.713598
  C      -3.609780     -1.175009      4.767905
  C      -2.555137     -0.999181      1.934879
  C      -2.000811     -0.784202      0.679838
  O      -0.682954     -1.089079      0.437415
  C      -9.458536      9.633563      5.304711
  C      -9.302155      8.360178      4.525200
  O     -10.174551      8.044493      3.687450
  C      -8.164791      7.467148      4.778769
  C      -7.116526      7.811388      5.654629
  C      -6.069368      6.938983      5.912929
  O      -5.054669      7.241250      6.784237
  C      -6.073168      5.655507      5.313306
  C      -5.073007      4.599577      5.620233
  O      -5.478835      3.450283      5.776912
  C      -3.585901      4.828168      5.626554
  C      -7.112421      5.294794      4.453052
  C      -8.145665      6.187008      4.153034
  O      -9.122080      5.800101      3.311617
  C     -12.153568      5.248097      5.288932
  C     -11.028844      5.698677      6.194967
  O     -11.033583      6.846553      6.635642
  C      -9.929414      4.755396      6.574414
  C      -9.076235      5.207029      7.589688
  C      -8.017649      4.443785      8.070184
  O      -7.233605      4.964856      9.036697
  C      -7.774030      3.153403      7.506539
  C      -6.603586      2.395388      7.963491
  O      -5.920093      2.827153      8.914600
  C      -6.156165      1.078554      7.303001
  C      -8.619531      2.706448      6.480490
  C      -9.677199      3.476149      6.003863
  O     -10.385923      2.913174      4.977893
  H      -0.243971      0.477412     -1.468823
  H      -0.761942      0.229178     -3.180102
  H      -0.576508     -1.149993     -2.037610
  H      -4.763825      0.420556     -0.896154
  H      -6.206834     -0.214646      2.307026
  H      -4.323690     -1.433871      5.572048
  H      -2.966738     -2.056390      4.586409
  H      -1.925756     -1.417476      2.721913
  H      -0.298854     -1.436438      1.262697
  H      -9.696110      9.377247      6.349538
  H      -8.541236     10.237775      5.306169
  H     -10.287202     10.211720      4.882850
  H      -7.134160      8.780759      6.156504
  H      -5.242399      8.103994      7.195503
  H      -3.323283      5.092248      4.575357
  H      -3.343158      5.713356      6.239999
  H      -7.115210      4.299288      4.009680
  H      -9.729994      6.619561      3.248487
  H     -11.804095      5.209038      4.241432
  H     -12.544075      4.259183      5.568477
  H     -12.955975      5.993284      5.327891
  H      -9.257270      6.195293      8.011746
  H      -6.555045      4.235742      9.225896
  H      -6.696802      0.894659      6.368780
  H      -6.448319      0.268279      8.004302
  H      -8.441724      1.750164      5.991441
  H     -10.885068      3.595179      4.495929
  N      -4.195765      2.072510      4.011058
93
Coordinates from ORCA-job orca E -6659.933886311279
  N      -2.798436     -0.063598      5.173156
  Mo     -3.661810      1.777077      5.552164
  N      -4.755742      1.016036      7.035387
  C      -3.868636      0.920835      8.214401
  C      -2.398646      0.546420      7.906959
  N      -1.741282      1.430471      6.900604
  C      -0.701785      0.741332      6.116569
  C      -1.361378     -0.186460      5.070027
  C      -1.264084      2.707853      7.462042
  C      -1.571576      3.805562      6.458974
  N      -2.950233      3.613619      6.045134
  H      -0.970327      0.076896      4.063671
  H      -1.054644     -1.235696      5.250453
  H      -0.108811      1.518421      5.616282
  H      -0.018744      0.186995      6.785029
  H      -1.447391      4.790852      6.945078
  H      -0.859055      3.787043      5.607199
  H      -1.821351      2.905038      8.387088
  H      -0.187968      2.652120      7.707024
  H      -4.236475      0.127838      8.894188
  H      -3.903982      1.852647      8.800533
  H      -2.353255     -0.474615      7.517225
  H      -1.838032      0.587783      8.859139
  C      -0.828489     -0.093101     -2.152578
  C      -2.287445      0.015058     -1.792564
  O      -3.106417      0.358861     -2.640615
  C      -2.757788     -0.286966     -0.392091
  C      -4.112945     -0.057007     -0.137134
  C      -4.692717     -0.292409      1.110536
  O      -6.005413     -0.069983      1.277306
  C      -3.866362     -0.757693      2.177320
  C      -4.462413     -0.962711      3.500891
  O      -5.698038     -0.894502      3.652506
  C      -3.593288     -1.190442      4.739701
  C      -2.509696     -1.006154      1.913224
  C      -1.948533     -0.784340      0.663495
  O      -0.620272     -1.049166      0.437192
  C      -9.444392      9.666943      5.360818
  C      -9.307231      8.396888      4.572326
  O     -10.193503      8.089761      3.747064
  C      -8.171520      7.497829      4.804545
  C      -7.107895      7.828754      5.666631
  C      -6.066376      6.945468      5.905392
  O      -5.037142      7.231547      6.765572
  C      -6.089978      5.665190      5.301314
  C      -5.100832      4.594863      5.602175
  O      -5.521705      3.462855      5.803523
  C      -3.612260      4.799581      5.556728
  C      -7.142980      5.316919      4.454646
  C      -8.171372      6.220269      4.172719
  O      -9.163669      5.845994      3.344524
  C     -12.162276      5.271477      5.319818
  C     -11.028446      5.722012      6.215187
  O     -11.024175      6.871301      6.650599
  C      -9.932332      4.775962      6.591027
  C      -9.073921      5.224891      7.602749
  C      -8.020404      4.456382      8.083555
  O      -7.231240      4.976497      9.046620
  C      -7.784159      3.161817      7.526013
  C      -6.618990      2.400818      7.984740
  O      -5.933675      2.830105      8.934511
  C      -6.170753      1.080438      7.328016
  C      -8.634749      2.718144      6.502083
  C      -9.687006      3.493993      6.024653
  O     -10.400395      2.934714      5.000115
  H      -0.208279      0.509045     -1.475050
  H      -0.698183      0.232417     -3.190026
  H      -0.486291     -1.131070     -2.034940
  H      -4.729967      0.315444     -0.954785
  H      -6.192514     -0.346450      2.233581
  H      -4.320010     -1.463414      5.527827
  H      -2.931816     -2.060908      4.572247
  H      -1.877423     -1.398254      2.711060
  H      -0.233535     -1.379950      1.267791
  H      -9.661766      9.406541      6.408744
  H      -8.525327     10.267345      5.344757
  H     -10.280095     10.248819      4.959177
  H      -7.110753      8.795232      6.173548
  H      -5.210795      8.093880      7.183343
  H      -3.375419      5.041502      4.494505
  H      -3.348891      5.695482      6.147101
  H      -7.163068      4.322353      4.010379
  H      -9.766399      6.671921      3.295095
  H     -11.821598      5.233833      4.269948
  H     -12.549286      4.282538      5.601751
  H     -12.964584      6.016030      5.365166
  H      -9.248246      6.214870      8.022435
  H      -6.561025      4.242244      9.244215
  H      -6.720844      0.884806      6.401676
  H      -6.447581      0.274010      8.039907
  H      -8.462814      1.760781      6.014337
  H     -10.893582      3.620092      4.516939
  N      -4.312530      2.001918      4.027230
93
Coordinates from ORCA-job orca E -6659.930200421821
  N      -2.805016     -0.093139      5.123579
  Mo     -3.714405      1.765696      5.503015
  N      -4.788797      0.986008      7.051294
  C      -3.879794      0.886427      8.260603
  C      -2.394851      0.518056      7.933983
  N      -1.745730      1.420832      6.894503
  C      -0.699254      0.731377      6.095747
  C      -1.350259     -0.204231      5.033438
  C      -1.277338      2.716881      7.452907
  C      -1.602890      3.827056      6.443179
  N      -3.001085      3.636709      6.016418
  H      -0.956830      0.062913      4.028998
  H      -1.033448     -1.249831      5.216106
  H      -0.112824      1.511404      5.592157
  H      -0.012433      0.183598      6.765657
  H      -1.483058      4.809112      6.936703
  H      -0.891047      3.816666      5.590903
  H      -1.834034      2.909094      8.379626
  H      -0.200073      2.671996      7.693914
  H      -4.240804      0.093531      8.944562
  H      -3.915036      1.819246      8.846265
  H      -2.342489     -0.503090      7.544354
  H      -1.826670      0.565344      8.881411
  C      -0.714971     -0.137128     -2.168268
  C      -2.183530     -0.073491     -1.837424
  O      -2.996676      0.235474     -2.704786
  C      -2.670069     -0.377715     -0.443491
  C      -4.036919     -0.190161     -0.215718
  C      -4.632284     -0.432905      1.023473
  O      -5.954769     -0.251856      1.162776
  C      -3.811876     -0.860599      2.109879
  C      -4.423268     -1.073498      3.424921
  O      -5.663612     -1.046308      3.556748
  C      -3.565751     -1.261260      4.680924
  C      -2.442819     -1.066778      1.873530
  C      -1.865057     -0.838295      0.631639
  O      -0.524474     -1.061615      0.432890
  C      -9.486777      9.755644      5.400463
  C      -9.369750      8.487395      4.604190
  O     -10.267700      8.193582      3.784976
  C      -8.238857      7.577353      4.820822
  C      -7.167679      7.899998      5.678036
  C      -6.127235      7.012018      5.906798
  O      -5.093110      7.288717      6.764216
  C      -6.157809      5.736873      5.295014
  C      -5.173174      4.657482      5.581751
  O      -5.610405      3.522118      5.779167
  C      -3.670816      4.849372      5.536393
  C      -7.217079      5.396451      4.453565
  C      -8.246757      6.301642      4.183113
  O      -9.243537      5.924942      3.360434
  C     -12.149062      5.337400      5.389167
  C     -11.002650      5.772712      6.275202
  O     -10.978638      6.922752      6.707680
  C      -9.918001      4.810883      6.646526
  C      -9.044304      5.247581      7.650214
  C      -7.999600      4.462084      8.123916
  O      -7.192657      4.973383      9.077082
  C      -7.792222      3.161300      7.567980
  C      -6.633689      2.381810      8.019101
  O      -5.932389      2.807898      8.959985
  C      -6.210268      1.051779      7.364292
  C      -8.658389      2.730430      6.551876
  C      -9.699635      3.525287      6.080259
  O     -10.431583      2.983339      5.059577
  H      -0.128138      0.491485     -1.484921
  H      -0.575128      0.182967     -3.206140
  H      -0.340895     -1.162044     -2.033859
  H      -4.650422      0.154181     -1.048196
  H      -6.151421     -0.524890      2.117800
  H      -4.294085     -1.552094      5.461024
  H      -2.874655     -2.111128      4.529371
  H      -1.813204     -1.430510      2.686748
  H      -0.142979     -1.371833      1.273706
  H      -9.695296      9.495870      6.449832
  H      -8.561851     10.346822      5.376689
  H     -10.320651     10.347554      5.009771
  H      -7.164310      8.863659      6.190211
  H      -5.261720      8.148699      7.188793
  H      -3.432681      5.102973      4.477065
  H      -3.404517      5.738452      6.136136
  H      -7.242612      4.403989      4.004772
  H      -9.851685      6.744898      3.316210
  H     -11.816506      5.292132      4.336885
  H     -12.548780      4.354949      5.676209
  H     -12.939440      6.094316      5.438683
  H      -9.197864      6.241574      8.068590
  H      -6.533382      4.229176      9.271486
  H      -6.772367      0.856481      6.444895
  H      -6.486737      0.251075      8.082418
  H      -8.506724      1.769463      6.064196
  H     -10.910751      3.683452      4.581513
  N      -4.372650      1.986966      3.983047
93
Coordinates from ORCA-job orca E -6659.930849954940
  N      -2.822314     -0.104715      5.161160
  Mo     -3.732934      1.750488      5.549876
  N      -4.792806      0.975799      7.099567
  C      -3.875114      0.893148      8.305868
  C      -2.390842      0.516610      7.974341
  N      -1.746708      1.411251      6.925365
  C      -0.707743      0.720481      6.116560
  C      -1.367666     -0.214252      5.058277
  C      -1.277200      2.713236      7.467003
  C      -1.597192      3.804509      6.434909
  N      -2.999103      3.617125      6.009522
  H      -0.979865      0.048087      4.049377
  H      -1.049054     -1.260490      5.240163
  H      -0.123140      1.501377      5.611988
  H      -0.015035      0.168310      6.776966
  H      -1.473620      4.797692      6.904985
  H      -0.885919      3.769936      5.582482
  H      -1.834177      2.920890      8.390455
  H      -0.199963      2.670219      7.709746
  H      -4.229274      0.107235      9.001657
  H      -3.912633      1.829459      8.884669
  H      -2.344340     -0.505163      7.585487
  H      -1.818080      0.564240      8.919261
  C      -0.740458     -0.055067     -2.181565
  C      -2.209009     -0.010491     -1.845396
  O      -3.027532      0.292326     -2.709956
  C      -2.690660     -0.327230     -0.451482
  C      -4.059737     -0.155571     -0.222873
  C      -4.653103     -0.416479      1.014081
  O      -5.976934     -0.259108      1.155660
  C      -3.826403     -0.840820      2.097782
  C      -4.437193     -1.067243      3.409563
  O      -5.677358     -1.068152      3.534753
  C      -3.584071     -1.256782      4.668684
  C      -2.454358     -1.030627      1.861312
  C      -1.880740     -0.787086      0.620416
  O      -0.537738     -0.995120      0.417695
  C      -9.464656      9.756911      5.325109
  C      -9.349539      8.477909      4.546456
  O     -10.243826      8.179313      3.725322
  C      -8.224021      7.564404      4.781829
  C      -7.157707      7.891854      5.642649
  C      -6.124328      7.000133      5.888905
  O      -5.092595      7.274001      6.750813
  C      -6.160648      5.718777      5.290723
  C      -5.178431      4.640143      5.603651
  O      -5.625680      3.522139      5.859581
  C      -3.672741      4.822381      5.503100
  C      -7.215171      5.370623      4.446275
  C      -8.237088      6.281154      4.157913
  O      -9.232201      5.904736      3.333960
  C     -12.113661      5.321907      5.377827
  C     -10.969141      5.767717      6.261484
  O     -10.944307      6.923353      6.679136
  C      -9.891543      4.805187      6.647682
  C      -9.024926      5.245649      7.656775
  C      -7.990514      4.457504      8.148446
  O      -7.192333      4.970514      9.109887
  C      -7.784224      3.153674      7.601627
  C      -6.640581      2.368886      8.073213
  O      -5.953473      2.782701      9.028663
  C      -6.216713      1.034617      7.420993
  C      -8.639482      2.719180      6.578637
  C      -9.673476      3.513517      6.091644
  O     -10.395427      2.964183      5.067961
  H      -0.156392      0.572778     -1.494690
  H      -0.607168      0.273405     -3.217803
  H      -0.357822     -1.078560     -2.055073
  H      -4.676106      0.187178     -1.054462
  H      -6.168621     -0.546373      2.108737
  H      -4.314746     -1.569302      5.437070
  H      -2.886075     -2.100847      4.511798
  H      -1.824003     -1.395108      2.673907
  H      -0.152444     -1.311137      1.254963
  H      -9.667752      9.513448      6.379800
  H      -8.540425     10.349656      5.290682
  H     -10.301068     10.341435      4.927944
  H      -7.154414      8.862157      6.143328
  H      -5.253165      8.140407      7.165776
  H      -3.467249      5.028659      4.428283
  H      -3.381537      5.728976      6.061451
  H      -7.241804      4.371494      4.011949
  H      -9.833280      6.730774      3.279624
  H     -11.780640      5.260944      4.325786
  H     -12.516396      4.343819      5.676482
  H     -12.902470      6.081809      5.414623
  H      -9.178211      6.243668      8.066805
  H      -6.543607      4.223175      9.320187
  H      -6.786945      0.821904      6.512062
  H      -6.476832      0.235474      8.145835
  H      -8.483962      1.754865      6.098406
  H     -10.868876      3.658544      4.576342
  N      -4.438997      1.972051      4.052709
93
Coordinates from ORCA-job orca E -6659.933752582739
  N      -2.825204     -0.124601      5.186486
  Mo     -3.746613      1.717037      5.564184
  N      -4.795518      0.977726      7.113541
  C      -3.878792      0.922792      8.320693
  C      -2.396302      0.530516      8.001342
  N      -1.745786      1.402158      6.946555
  C      -0.711381      0.701230      6.147906
  C      -1.369258     -0.237916      5.095732
  C      -1.281250      2.713018      7.456586
  C      -1.600125      3.780562      6.399555
  N      -3.000663      3.583809      5.978829
  H      -0.976199      0.016677      4.088415
  H      -1.056143     -1.283786      5.286396
  H      -0.123117      1.475475      5.637711
  H      -0.020472      0.151492      6.812278
  H      -1.478659      4.783114      6.849135
  H      -0.887814      3.729987      5.549319
  H      -1.838097      2.943491      8.374184
  H      -0.203141      2.681636      7.699151
  H      -4.240182      0.157263      9.033458
  H      -3.912499      1.874281      8.872140
  H      -2.354487     -0.498312      7.630711
  H      -1.832002      0.588670      8.950744
  C      -0.756872      0.013006     -2.173763
  C      -2.225744      0.029431     -1.839227
  O      -3.050129      0.315184     -2.703424
  C      -2.700868     -0.297130     -0.445612
  C      -4.072718     -0.155108     -0.216905
  C      -4.660202     -0.431531      1.018995
  O      -5.987441     -0.303564      1.159878
  C      -3.824134     -0.840533      2.101498
  C      -4.430885     -1.084324      3.412645
  O      -5.670221     -1.114150      3.536185
  C      -3.574946     -1.271201      4.670342
  C      -2.448951     -0.999933      1.864329
  C      -1.880954     -0.741386      0.624903
  O      -0.534648     -0.920766      0.421353
  C      -9.433023      9.758576      5.350394
  C      -9.320165      8.488317      4.557469
  O     -10.220314      8.193309      3.742663
  C      -8.192879      7.574940      4.776841
  C      -7.116045      7.896021      5.626377
  C      -6.085410      6.998575      5.859097
  O      -5.042636      7.264997      6.709804
  C      -6.136500      5.717310      5.263629
  C      -5.166599      4.629015      5.581060
  O      -5.624563      3.531108      5.884960
  C      -3.661415      4.779727      5.440590
  C      -7.199805      5.376325      4.428983
  C      -8.216833      6.294339      4.149118
  O      -9.221219      5.927040      3.332414
  C     -12.139849      5.293320      5.374070
  C     -10.990112      5.749490      6.246276
  O     -10.965321      6.908434      6.653212
  C      -9.907617      4.794579      6.634856
  C      -9.041797      5.244049      7.640067
  C      -8.006421      4.461901      8.138045
  O      -7.213035      4.983122      9.098345
  C      -7.794002      3.154370      7.601233
  C      -6.647730      2.377266      8.077015
  O      -5.961568      2.799774      9.028832
  C      -6.217020      1.039972      7.436122
  C      -8.648874      2.711745      6.580832
  C      -9.684845      3.499986      6.088987
  O     -10.405161      2.942170      5.069106
  H      -0.185430      0.649533     -1.485302
  H      -0.628769      0.345441     -3.209047
  H      -0.356536     -1.003313     -2.049526
  H      -4.696108      0.174683     -1.047799
  H      -6.174886     -0.598614      2.110691
  H      -4.305510     -1.604364      5.430931
  H      -2.869246     -2.106263      4.502033
  H      -1.810804     -1.353294      2.675182
  H      -0.142458     -1.230381      1.257505
  H      -9.622855      9.502358      6.404207
  H      -8.512334     10.355321      5.311355
  H     -10.276307     10.343109      4.969200
  H      -7.102804      8.864437      6.129272
  H      -5.191378      8.133854      7.123378
  H      -3.470637      4.938515      4.355327
  H      -3.343497      5.699780      5.961011
  H      -7.239067      4.377091      3.996940
  H      -9.815601      6.759080      3.282470
  H     -11.812684      5.225041      4.321429
  H     -12.538627      4.317645      5.683668
  H     -12.930435      6.050932      5.409067
  H      -9.198495      6.243429      8.043953
  H      -6.563380      4.238476      9.317911
  H      -6.785977      0.815429      6.529112
  H      -6.469290      0.246445      8.169693
  H      -8.490742      1.745790      6.106218
  H     -10.883350      3.632062      4.576355
  N      -4.529077      1.910062      4.099259
93
Coordinates from ORCA-job orca E -6659.936600795662
  N      -2.830082     -0.143156      5.210175
  Mo     -3.765939      1.678819      5.581734
  N      -4.797305      0.974237      7.140227
  C      -3.879799      0.940949      8.342810
  C      -2.401841      0.540511      8.027891
  N      -1.755024      1.395560      6.968498
  C      -0.721593      0.691640      6.178604
  C      -1.373358     -0.254601      5.132469
  C      -1.303405      2.716785      7.448942
  C      -1.615225      3.754762      6.361833
  N      -3.010234      3.547086      5.936833
  H      -0.975517     -0.007609      4.126382
  H      -1.062639     -1.298954      5.333349
  H      -0.133498      1.462851      5.663792
  H      -0.029556      0.146375      6.845706
  H      -1.498642      4.768828      6.785523
  H      -0.896711      3.682379      5.518873
  H      -1.869613      2.969720      8.354602
  H      -0.226727      2.699898      7.701230
  H      -4.244217      0.189972      9.068426
  H      -3.911512      1.903060      8.873995
  H      -2.363878     -0.492826      7.669085
  H      -1.838915      0.606201      8.977763
  C      -0.779410      0.107891     -2.165969
  C      -2.247789      0.090853     -1.830595
  O      -3.079039      0.365202     -2.691500
  C      -2.714858     -0.254568     -0.438458
  C      -4.089000     -0.143585     -0.208461
  C      -4.669968     -0.442396      1.025131
  O      -5.999636     -0.345825      1.166240
  C      -3.824317     -0.840525      2.104426
  C      -4.425349     -1.105389      3.414432
  O      -5.662682     -1.169782      3.536521
  C      -3.567145     -1.286106      4.671839
  C      -2.446515     -0.968758      1.865509
  C      -1.884838     -0.689082      0.628278
  O      -0.535636     -0.838583      0.422803
  C      -9.396240      9.761667      5.336089
  C      -9.303029      8.484312      4.551789
  O     -10.215817      8.188868      3.751690
  C      -8.178267      7.566923      4.761430
  C      -7.086005      7.887823      5.591111
  C      -6.059747      6.984252      5.815902
  O      -5.000823      7.248357      6.647538
  C      -6.130059      5.697846      5.234644
  C      -5.169377      4.604304      5.561154
  O      -5.633958      3.527687      5.916494
  C      -3.667470      4.730074      5.376284
  C      -7.206848      5.357299      4.418100
  C      -8.220410      6.281191      4.145106
  O      -9.240607      5.915016      3.347820
  C     -12.115507      5.293864      5.350317
  C     -10.972459      5.749031      6.232245
  O     -10.948121      6.908538      6.636470
  C      -9.896557      4.792722      6.632814
  C      -9.040643      5.240220      7.647384
  C      -8.013269      4.455517      8.156987
  O      -7.228378      4.974683      9.125300
  C      -7.796446      3.147677      7.623022
  C      -6.654928      2.371270      8.107697
  O      -5.979784      2.789264      9.068882
  C      -6.216631      1.035874      7.468067
  C      -8.642350      2.706653      6.594215
  C      -9.670967      3.497048      6.091388
  O     -10.382854      2.940157      5.065034
  H      -0.220594      0.749526     -1.472308
  H      -0.658978      0.451766     -3.198367
  H      -0.358869     -0.901212     -2.051506
  H      -4.719623      0.178012     -1.036936
  H      -6.181693     -0.653767      2.113470
  H      -4.297983     -1.635084      5.424856
  H      -2.854670     -2.114261      4.497805
  H      -1.800906     -1.316068      2.672943
  H      -0.136524     -1.147662      1.255795
  H      -9.565413      9.515609      6.395658
  H      -8.474429     10.354327      5.272550
  H     -10.244934     10.345866      4.966875
  H      -7.057798      8.860478      6.084826
  H      -5.133679      8.123448      7.053101
  H      -3.498025      4.850272      4.283521
  H      -3.327948      5.661481      5.862067
  H      -7.262375      4.353537      3.998635
  H      -9.830718      6.751172      3.302384
  H     -11.779161      5.227044      4.300744
  H     -12.517407      4.318372      5.655725
  H     -12.906130      6.051585      5.379180
  H      -9.198984      6.240085      8.049037
  H      -6.583233      4.228585      9.352473
  H      -6.786549      0.804574      6.563293
  H      -6.458757      0.243670      8.206132
  H      -8.480961      1.740851      6.120805
  H     -10.857367      3.630643      4.569702
  N      -4.606787      1.843556      4.144767
93
Coordinates from ORCA-job orca E -6659.939041969908
  N      -2.839301     -0.172693      5.233534
  Mo     -3.781151      1.635967      5.598753
  N      -4.797519      0.970876      7.172391
  C      -3.877680      0.956684      8.368748
  C      -2.406316      0.542481      8.055320
  N      -1.763251      1.377852      6.987810
  C      -0.732763      0.666650      6.206951
  C      -1.382457     -0.287139      5.168791
  C      -1.319421      2.707418      7.439670
  C      -1.620285      3.716980      6.324348
  N      -3.010442      3.503572      5.894575
  H      -0.979627     -0.051029      4.163069
  H      -1.077021     -1.330365      5.381543
  H      -0.143213      1.431896      5.685143
  H      -0.040686      0.125697      6.877574
  H      -1.504013      4.740768      6.723638
  H      -0.895723      3.621614      5.489252
  H      -1.894913      2.983308      8.332437
  H      -0.244757      2.701120      7.702505
  H      -4.244993      0.222066      9.108931
  H      -3.903313      1.929153      8.879939
  H      -2.376834     -0.495865      7.710193
  H      -1.841024      0.615291      9.003461
  C      -0.814858      0.251079     -2.138581
  C      -2.282083      0.194162     -1.803679
  O      -3.120110      0.461917     -2.659761
  C      -2.740301     -0.183607     -0.417011
  C      -4.116206     -0.107241     -0.184981
  C      -4.689512     -0.438583      1.043638
  O      -6.020793     -0.374162      1.186747
  C      -3.834227     -0.833787      2.116322
  C      -4.429279     -1.130132      3.422362
  O      -5.663791     -1.230707      3.541585
  C      -3.568576     -1.311196      4.678331
  C      -2.454359     -0.927428      1.874920
  C      -1.899885     -0.616095      0.642385
  O      -0.548352     -0.732315      0.434031
  C      -9.344432      9.766112      5.288174
  C      -9.260653      8.484435      4.510227
  O     -10.174569      8.191888      3.710793
  C      -8.142500      7.561196      4.723843
  C      -7.044164      7.878221      5.546883
  C      -6.025633      6.966941      5.773185
  O      -4.957364      7.228155      6.594191
  C      -6.111799      5.675699      5.205252
  C      -5.162111      4.576326      5.543998
  O      -5.633901      3.521342      5.944988
  C      -3.664577      4.676325      5.319252
  C      -7.194498      5.338936      4.395310
  C      -8.197803      6.272141      4.116632
  O      -9.222704      5.913624      3.322190
  C     -12.123185      5.260393      5.355354
  C     -10.967561      5.730903      6.212888
  O     -10.932555      6.899490      6.589312
  C      -9.893741      4.778591      6.625807
  C      -9.031953      5.241577      7.628409
  C      -8.008328      4.461376      8.151330
  O      -7.221349      4.993612      9.110692
  C      -7.796295      3.143522      7.640580
  C      -6.655954      2.373260      8.134151
  O      -5.980069      2.800391      9.090375
  C      -6.214263      1.033433      7.506384
  C      -8.648015      2.686904      6.623339
  C      -9.676467      3.470684      6.110860
  O     -10.398590      2.893793      5.102618
  H      -0.270964      0.893272     -1.434090
  H      -0.702789      0.615312     -3.164805
  H      -0.371249     -0.749793     -2.042199
  H      -4.754361      0.212946     -1.007996
  H      -6.195991     -0.700734      2.128395
  H      -4.299226     -1.672594      5.425289
  H      -2.852139     -2.134405      4.497556
  H      -1.800828     -1.274022      2.676122
  H      -0.141551     -1.046985      1.261075
  H      -9.510143      9.526205      6.349671
  H      -8.420011     10.353399      5.216369
  H     -10.191903     10.352398      4.919840
  H      -7.004069      8.854805      6.031537
  H      -5.077459      8.109158      6.990616
  H      -3.516902      4.766179      4.221098
  H      -3.305390      5.615934      5.774652
  H      -7.262824      4.332399      3.984820
  H      -9.801655      6.757878      3.271340
  H     -11.800015      5.171300      4.303566
  H     -12.523231      4.292755      5.686140
  H     -12.911580      6.020473      5.378218
  H      -9.184961      6.249153      8.011967
  H      -6.580900      4.248407      9.353081
  H      -6.787239      0.789815      6.606902
  H      -6.446702      0.248362      8.254947
  H      -8.492762      1.711681      6.168057
  H     -10.879482      3.573530      4.599487
  N      -4.669063      1.776075      4.187587
93
Coordinates from ORCA-job orca E -6659.941536903830
  N      -2.839984     -0.203256      5.262596
  Mo     -3.789615      1.590255      5.618191
  N      -4.792795      0.967348      7.205883
  C      -3.873859      0.976109      8.397434
  C      -2.408164      0.549431      8.090944
  N      -1.766394      1.363057      7.015259
  C      -0.737786      0.643789      6.245165
  C      -1.382656     -0.319589      5.215264
  C      -1.332105      2.702708      7.434132
  C      -1.623011      3.679856      6.288643
  N      -3.007081      3.456167      5.851358
  H      -0.972153     -0.096408      4.210649
  H      -1.082597     -1.360973      5.442881
  H      -0.146183      1.402778      5.716619
  H      -0.046155      0.108123      6.920800
  H      -1.510083      4.714198      6.660293
  H      -0.890549      3.560989      5.463820
  H      -1.917818      3.002631      8.312294
  H      -0.259759      2.709513      7.708148
  H      -4.245605      0.259782      9.152842
  H      -3.894928      1.959871      8.886493
  H      -2.385253     -0.494507      7.761743
  H      -1.843247      0.631162      9.038935
  C      -0.888776      0.418286     -2.109796
  C      -2.351692      0.309088     -1.769739
  O      -3.202101      0.563977     -2.617290
  C      -2.790894     -0.105205     -0.387179
  C      -4.167030     -0.073852     -0.147261
  C      -4.723511     -0.442473      1.078373
  O      -6.055373     -0.420452      1.228488
  C      -3.850788     -0.828991      2.140042
  C      -4.429654     -1.163110      3.444454
  O      -5.658942     -1.307906      3.567092
  C      -3.558536     -1.341104      4.693916
  C      -2.470346     -0.877757      1.890213
  C      -1.932048     -0.529816      0.660491
  O      -0.579027     -0.602244      0.443497
  C      -9.293008      9.760626      5.244984
  C      -9.226339      8.471185      4.478041
  O     -10.151114      8.177010      3.692104
  C      -8.113100      7.542137      4.689648
  C      -7.003545      7.860011      5.497233
  C      -5.990389      6.942969      5.722826
  O      -4.910415      7.203339      6.528979
  C      -6.093387      5.646165      5.171771
  C      -5.151664      4.542645      5.521929
  O      -5.627631      3.513198      5.974573
  C      -3.659634      4.614973      5.254448
  C      -7.186183      5.308513      4.376961
  C      -8.184542      6.246875      4.097416
  O      -9.220324      5.887193      3.317856
  C     -12.095113      5.245991      5.313440
  C     -10.945693      5.720278      6.177384
  O     -10.912423      6.890711      6.547148
  C      -9.876957      4.769139      6.605450
  C      -9.027299      5.234351      7.617321
  C      -8.012210      4.454245      8.156483
  O      -7.236970      4.988283      9.124342
  C      -7.794553      3.134631      7.652867
  C      -6.659181      2.366676      8.160838
  O      -5.995849      2.794748      9.125223
  C      -6.208236      1.026750      7.540821
  C      -8.633610      2.676102      6.625823
  C      -9.653965      3.459737      6.097446
  O     -10.362405      2.881874      5.080004
  H      -0.361576      1.063645     -1.395745
  H      -0.793239      0.804781     -3.129490
  H      -0.413866     -0.569935     -2.034591
  H      -4.818819      0.240313     -0.961774
  H      -6.216806     -0.768011      2.164593
  H      -4.282086     -1.720743      5.438610
  H      -2.835028     -2.155372      4.501119
  H      -1.802647     -1.219110      2.681900
  H      -0.158562     -0.919306      1.262705
  H      -9.442716      9.532283      6.311288
  H      -8.367224     10.342699      5.152335
  H     -10.143526     10.347093      4.884221
  H      -6.950488      8.841715      5.970008
  H      -5.017086      8.090549      6.915187
  H      -3.536561      4.668612      4.151467
  H      -3.280624      5.564300      5.672578
  H      -7.268347      4.297281      3.980724
  H      -9.794562      6.734932      3.263971
  H     -11.763698      5.153465      4.264657
  H     -12.497585      4.279640      5.644776
  H     -12.883818      6.005924      5.327467
  H      -9.183752      6.243331      7.995598
  H      -6.601115      4.243109      9.378000
  H      -6.780353      0.773197      6.643471
  H      -6.433690      0.245800      8.295835
  H      -8.472572      1.700061      6.174489
  H     -10.836998      3.561408      4.570509
  N      -4.729880      1.702891      4.238187
93
Coordinates from ORCA-job orca E -6659.944033434552
  N      -2.842791     -0.235550      5.288666
  Mo     -3.798144      1.543505      5.638085
  N      -4.786750      0.963637      7.242886
  C      -3.868497      0.990949      8.428624
  C      -2.409573      0.552033      8.126056
  N      -1.771861      1.345180      7.041545
  C      -0.744893      0.617696      6.282920
  C      -1.385507     -0.355827      5.261990
  C      -1.346879      2.693904      7.428882
  C      -1.625429      3.638594      6.254379
  N      -3.002624      3.405561      5.807119
  H      -0.965525     -0.147091      4.258986
  H      -1.092824     -1.395300      5.505653
  H      -0.151038      1.369551      5.746915
  H      -0.054184      0.087821      6.964132
  H      -1.515104      4.682267      6.599259
  H      -0.884361      3.497021      5.441287
  H      -1.944232      3.017096      8.290628
  H      -0.277687      2.713706      7.715782
  H      -4.243882      0.291416      9.197495
  H      -3.884480      1.983965      8.898445
  H      -2.394468     -0.496740      7.811307
  H      -1.842121      0.641171      9.072171
  C      -0.967240      0.600343     -2.071014
  C      -2.424694      0.443708     -1.726816
  O      -3.286256      0.692532     -2.564644
  C      -2.845013     -0.011364     -0.351303
  C      -4.219952     -0.021120     -0.103681
  C      -4.759639     -0.430705      1.116280
  O      -6.090837     -0.447770      1.272934
  C      -3.871033     -0.816077      2.164924
  C      -4.433555     -1.191596      3.465261
  O      -5.656454     -1.378656      3.590001
  C      -3.551981     -1.371921      4.707141
  C      -2.491584     -0.823579      1.906872
  C      -1.969371     -0.436082      0.682270
  O      -0.616584     -0.469867      0.456451
  C      -9.234630      9.756574      5.178229
  C      -9.181510      8.458233      4.425229
  O     -10.109760      8.164020      3.643723
  C      -8.074725      7.523603      4.642022
  C      -6.957952      7.840854      5.439868
  C      -5.952310      6.917140      5.669890
  O      -4.863433      7.176212      6.464865
  C      -6.070943      5.614623      5.136555
  C      -5.139154      4.507533      5.502452
  O      -5.618202      3.505290      6.006335
  C      -3.654332      4.550749      5.192712
  C      -7.170032      5.277827      4.350614
  C      -8.159900      6.223125      4.064167
  O      -9.202050      5.866149      3.292028
  C     -12.075615      5.217382      5.285878
  C     -10.925254      5.700742      6.143733
  O     -10.886680      6.876875      6.494015
  C      -9.861966      4.752002      6.589093
  C      -9.017650      5.226217      7.601324
  C      -8.010029      4.448754      8.157627
  O      -7.241267      4.990569      9.126197
  C      -7.791310      3.123393      7.669948
  C      -6.659930      2.359686      8.191492
  O      -6.004771      2.792106      9.159344
  C      -6.200647      1.019051      7.580030
  C      -8.625109      2.655781      6.642602
  C      -9.640175      3.435635      6.099251
  O     -10.345660      2.846732      5.085847
  H      -0.453946      1.242949     -1.344698
  H      -0.887614      1.012842     -3.081765
  H      -0.465482     -0.376013     -2.021714
  H      -4.884396      0.292768     -0.907844
  H      -6.238956     -0.821117      2.200613
  H      -4.268104     -1.769066      5.449549
  H      -2.822864     -2.177616      4.500282
  H      -1.810789     -1.165616      2.686913
  H      -0.183185     -0.795336      1.265502
  H      -9.376603      9.541733      6.248327
  H      -8.306190     10.331546      5.070300
  H     -10.084515     10.344010      4.817809
  H      -6.892908      8.827617      5.900153
  H      -4.957505      8.069652      6.839622
  H      -3.557266      4.570873      4.086639
  H      -3.256160      5.508175      5.573724
  H      -7.265028      4.262843      3.967190
  H      -9.767381      6.719578      3.231179
  H     -11.743968      5.111935      4.238596
  H     -12.479291      4.255870      5.629030
  H     -12.863196      5.978485      5.290509
  H      -9.173374      6.239869      7.966868
  H      -6.610383      4.246274      9.393878
  H      -6.772649      0.755486      6.685577
  H      -6.417774      0.242856      8.342258
  H      -8.464001      1.674370      6.203422
  H     -10.819983      3.520234      4.568574
  N      -4.783901      1.631908      4.287691
93
Coordinates from ORCA-job orca E -6659.946420941547
  N      -2.846249     -0.263486      5.309776
  Mo     -3.804731      1.502364      5.654429
  N      -4.779515      0.963721      7.275986
  C      -3.863127      1.008640      8.456313
  C      -2.410674      0.558187      8.158307
  N      -1.776402      1.330879      7.064735
  C      -0.751994      0.594147      6.316509
  C      -1.389522     -0.389970      5.305650
  C      -1.358847      2.687874      7.420627
  C      -1.626589      3.601202      6.219953
  N      -2.997064      3.358202      5.762963
  H      -0.958772     -0.198477      4.304418
  H      -1.106454     -1.427387      5.567370
  H      -0.155727      1.338335      5.772598
  H      -0.062149      0.069829      7.003051
  H      -1.519102      4.653152      6.539067
  H      -0.877545      3.438834      5.418476
  H      -1.966012      3.032836      8.266866
  H      -0.292563      2.719875      7.718367
  H      -4.242461      0.325485      9.237715
  H      -3.874171      2.010196      8.907942
  H      -2.403220     -0.495122      7.857664
  H      -1.840419      0.654391      9.102376
  C      -1.039790      0.756757     -2.033512
  C      -2.491692      0.561966     -1.685746
  O      -3.362586      0.803453     -2.515912
  C      -2.894905      0.074305     -0.316256
  C      -4.268090      0.026846     -0.063510
  C      -4.792371     -0.418365      1.150609
  O      -6.122227     -0.472074      1.311436
  C      -3.890220     -0.800342      2.188451
  C      -4.437710     -1.214880      3.483357
  O      -5.653539     -1.441790      3.607840
  C      -3.546570     -1.399107      4.717565
  C      -2.512302     -0.768318      1.925660
  C      -2.004661     -0.347116      0.706159
  O      -0.652552     -0.345164      0.474516
  C      -9.180801      9.751527      5.125451
  C      -9.141688      8.446239      4.383485
  O     -10.077632      8.151091      3.611755
  C      -8.040747      7.505647      4.602443
  C      -6.915391      7.823086      5.388240
  C      -5.915952      6.893577      5.620881
  O      -4.817239      7.151475      6.402983
  C      -6.049781      5.586106      5.104578
  C      -5.125685      4.476464      5.483587
  O      -5.604929      3.502403      6.036624
  C      -3.649290      4.490250      5.132379
  C      -7.156337      5.249227      4.330010
  C      -8.140104      6.199824      4.039482
  O      -9.190277      5.842978      3.278341
  C     -12.056529      5.191594      5.255978
  C     -10.906870      5.682327      6.110718
  O     -10.867676      6.861642      6.449516
  C      -9.847871      4.736047      6.571344
  C      -9.012922      5.215998      7.588665
  C      -8.012446      4.440763      8.160709
  O      -7.253631      4.987143      9.134403
  C      -7.789236      3.112595      7.683048
  C      -6.661551      2.352646      8.217874
  O      -6.017502      2.787741      9.191970
  C      -6.192393      1.013056      7.613140
  C      -8.613507      2.639274      6.650528
  C      -9.622839      3.416255      6.092767
  O     -10.319599      2.821323      5.076627
  H      -0.537097      1.397387     -1.298191
  H      -0.974097      1.188681     -3.037112
  H      -0.516876     -0.209132     -2.004065
  H      -4.943519      0.338100     -0.859450
  H      -6.257880     -0.867207      2.231311
  H      -4.254183     -1.814001      5.458195
  H      -2.812036     -2.195791      4.495780
  H      -1.820017     -1.107869      2.696674
  H      -0.208127     -0.676372      1.275219
  H      -9.310617      9.547794      6.199214
  H      -8.251167     10.321082      5.000524
  H     -10.032192     10.339478      4.769570
  H      -6.838452      8.814592      5.836218
  H      -4.898893      8.050435      6.767226
  H      -3.579762      4.477916      4.024684
  H      -3.232282      5.454205      5.475811
  H      -7.263735      4.230585      3.959678
  H      -9.749553      6.700176      3.212383
  H     -11.723852      5.079403      4.209846
  H     -12.459553      4.232222      5.605645
  H     -12.844751      5.952023      5.254786
  H      -9.171039      6.232114      7.946174
  H      -6.626537      4.243839      9.413279
  H      -6.762820      0.741313      6.720120
  H      -6.402891      0.240208      8.380682
  H      -8.448746      1.655163      6.218866
  H     -10.791421      3.491623      4.553029
  N      -4.834410      1.570237      4.335708
93
Coordinates from ORCA-job orca E -6659.948690278980
  N      -2.848692     -0.292845      5.330207
  Mo     -3.809670      1.461591      5.671234
  N      -4.770859      0.962640      7.308815
  C      -3.856798      1.024199      8.484393
  C      -2.410637      0.562577      8.190481
  N      -1.780397      1.315400      7.087273
  C      -0.758202      0.569112      6.350080
  C      -1.393085     -0.426832      5.350763
  C      -1.369918      2.679952      7.412811
  C      -1.626359      3.562562      6.187604
  N      -2.990172      3.309920      5.720611
  H      -0.950163     -0.255012      4.351782
  H      -1.121140     -1.461688      5.632561
  H      -0.159678      1.304899      5.797383
  H      -0.069244      0.051347      7.042551
  H      -1.521218      4.621727      6.482173
  H      -0.869442      3.380608      5.398182
  H      -1.986836      3.045266      8.243224
  H      -0.306781      2.723994      7.721122
  H      -4.239585      0.357053      9.277701
  H      -3.863130      2.033690      8.918207
  H      -2.410818     -0.494933      7.903699
  H      -1.836724      0.665894      9.131873
  C      -1.122429      0.924535     -1.988824
  C      -2.567613      0.690834     -1.637404
  O      -3.448543      0.929730     -2.457573
  C      -2.951694      0.167303     -0.275730
  C      -4.321939      0.081305     -0.017392
  C      -4.828797     -0.402283      1.189341
  O      -6.156238     -0.492678      1.354778
  C      -3.912254     -0.783160      2.214629
  C      -4.442479     -1.239025      3.502891
  O      -5.650318     -1.503761      3.627546
  C      -3.540636     -1.427938      4.728364
  C      -2.537123     -0.710949      1.946517
  C      -2.046042     -0.253067      0.733542
  O      -0.695728     -0.214096      0.495660
  C      -9.125640      9.744603      5.061002
  C      -9.100122      8.430490      4.333923
  O     -10.040964      8.134122      3.568792
  C      -8.004554      7.485203      4.557070
  C      -6.871748      7.803282      5.331983
  C      -5.878847      6.868291      5.569502
  O      -4.771538      7.125572      6.340028
  C      -6.026944      5.555695      5.071282
  C      -5.110723      4.444410      5.465371
  O      -5.588660      3.499454      6.065956
  C      -3.643700      4.429030      5.075383
  C      -7.139726      5.218509      4.306336
  C      -8.116852      6.174188      4.009609
  O      -9.173875      5.817861      3.257815
  C     -12.033863      5.164234      5.224367
  C     -10.886840      5.661720      6.078889
  O     -10.843738      6.845383      6.401370
  C      -9.832627      4.717897      6.555034
  C      -9.006986      5.203564      7.577284
  C      -8.013352      4.430849      8.164377
  O      -7.264492      4.981814      9.143040
  C      -7.785401      3.100176      7.696234
  C      -6.661645      2.344008      8.244056
  O      -6.028136      2.781732      9.223853
  C      -6.183060      1.005522      7.645583
  C      -8.600526      2.621043      6.659053
  C      -9.604588      3.394773      6.087661
  O     -10.293243      2.793474      5.069518
  H      -0.629326      1.560334     -1.243006
  H      -1.071967      1.378640     -2.983457
  H      -0.578971     -0.030265     -1.982757
  H      -5.009021      0.391841     -0.803521
  H      -6.278003     -0.912072      2.265206
  H      -4.238526     -1.860550      5.467837
  H      -2.800923     -2.215076      4.490518
  H      -1.832680     -1.049232      2.706977
  H      -0.239246     -0.552846      1.286339
  H      -9.245293      9.555010      6.138494
  H      -8.194438     10.307616      4.919195
  H      -9.977462     10.332715      4.706526
  H      -6.783716      8.799564      5.766998
  H      -4.841421      8.030090      6.692666
  H      -3.600953      4.385993      3.967620
  H      -3.209905      5.398265      5.382004
  H      -7.258752      4.196435      3.949207
  H      -9.726179      6.679069      3.185148
  H     -11.697273      5.043475      4.180560
  H     -12.438491      4.208045      5.580582
  H     -12.821666      5.924986      5.214103
  H      -9.167519      6.221999      7.926911
  H      -6.640801      4.239844      9.432552
  H      -6.751624      0.726314      6.753741
  H      -6.387306      0.235705      8.417813
  H      -8.432419      1.634284      6.234891
  H     -10.763597      3.460052      4.540077
  N      -4.878207      1.511372      4.382471
93
Coordinates from ORCA-job orca E -6659.950869107525
  N      -2.851580     -0.327542      5.353584
  Mo     -3.811894      1.418590      5.688407
  N      -4.760379      0.960765      7.341671
  C      -3.848538      1.040451      8.512656
  C      -2.408559      0.566307      8.223730
  N      -1.781651      1.296759      7.109129
  C      -0.763145      0.538179      6.383125
  C      -1.397673     -0.471133      5.398387
  C      -1.375648      2.668116      7.402206
  C      -1.621371      3.518758      6.152980
  N      -2.979596      3.256975      5.678337
  H      -0.942703     -0.323135      4.401429
  H      -1.138727     -1.502607      5.703166
  H      -0.162246      1.263732      5.819646
  H      -0.074850      0.027741      7.081770
  H      -1.517021      4.584716      6.421628
  H      -0.857949      3.315808      5.375375
  H      -2.000469      3.054556      8.216932
  H      -0.315258      2.723138      7.719040
  H      -4.234821      0.391141      9.318872
  H      -3.849406      2.058254      8.926932
  H      -2.417058     -0.495637      7.952721
  H      -1.830593      0.678148      9.161927
  C      -1.223632      1.119529     -1.927247
  C      -2.659745      0.837779     -1.574093
  O      -3.551580      1.069627     -2.384359
  C      -3.021097      0.272150     -0.223080
  C      -4.386823      0.138928      0.039129
  C      -4.872747     -0.388323      1.236067
  O      -6.196160     -0.522380      1.405160
  C      -3.940095     -0.765480      2.247775
  C      -4.449877     -1.267678      3.527080
  O      -5.647576     -1.574622      3.650218
  C      -3.536070     -1.461851      4.742463
  C      -2.569291     -0.644415      1.976171
  C      -2.098094     -0.143965      0.772199
  O      -0.750791     -0.058668      0.529852
  C      -9.066911      9.732168      4.989225
  C      -9.053613      8.410233      4.275847
  O     -10.000531      8.111564      3.519304
  C      -7.963717      7.460039      4.504383
  C      -6.823871      7.779490      5.268481
  C      -5.837699      6.839357      5.512672
  O      -4.722441      7.096262      6.272121
  C      -5.999740      5.521586      5.033881
  C      -5.091021      4.409700      5.444673
  O      -5.566284      3.496182      6.091949
  C      -3.634280      4.363391      5.017955
  C      -7.118297      5.183137      4.278633
  C      -8.088930      6.143248      3.974248
  O      -9.152591      5.785986      3.232397
  C     -12.008692      5.134206      5.187320
  C     -10.862913      5.639952      6.038794
  O     -10.820566      6.826350      6.350591
  C      -9.813553      4.699307      6.531635
  C      -8.999723      5.190757      7.560620
  C      -8.013062      4.421324      8.163632
  O      -7.276277      4.977121      9.148581
  C      -7.778671      3.088653      7.704655
  C      -6.659726      2.336376      8.267390
  O      -6.037893      2.777277      9.253205
  C      -6.172151      0.998007      7.677275
  C      -8.582182      2.603648      6.661059
  C      -9.580413      3.373615      6.074705
  O     -10.258231      2.766379      5.052662
  H      -0.743868      1.751110     -1.169339
  H      -1.191316      1.597761     -2.911268
  H      -0.654424      0.180078     -1.946374
  H      -5.086958      0.446926     -0.736372
  H      -6.301039     -0.967112      2.305081
  H      -4.222590     -1.913138      5.481178
  H      -2.791039     -2.238363      4.487072
  H      -1.851207     -0.978217      2.725841
  H      -0.280457     -0.403817      1.309554
  H      -9.175797      9.555626      6.070036
  H      -8.134987     10.289673      4.831160
  H      -9.919847     10.319898      4.636876
  H      -6.725084      8.780753      5.689428
  H      -4.780645      8.006342      6.612261
  H      -3.618373      4.289291      3.911633
  H      -3.183880      5.336363      5.287150
  H      -7.248579      4.157403      3.936119
  H      -9.698625      6.650539      3.151892
  H     -11.671103      5.007374      4.144670
  H     -12.411596      4.179658      5.549694
  H     -12.797929      5.893370      5.171526
  H      -9.164297      6.211049      7.902834
  H      -6.655544      4.237080      9.448946
  H      -6.738610      0.710312      6.786873
  H      -6.371153      0.232385      8.455046
  H      -8.408994      1.614767      6.244003
  H     -10.725865      3.429571      4.516659
  N      -4.916961      1.451670      4.430082
93
Coordinates from ORCA-job orca E -6659.952985771450
  N      -2.855685     -0.367259      5.379127
  Mo     -3.813419      1.372733      5.706530
  N      -4.748595      0.957296      7.375214
  C      -3.837977      1.056360      8.540965
  C      -2.404355      0.568730      8.256824
  N      -1.781328      1.274817      7.129307
  C      -0.767716      0.502115      6.414796
  C      -1.403941     -0.521389      5.447034
  C      -1.378186      2.652217      7.388106
  C      -1.614033      3.469393      6.115161
  N      -2.967841      3.198941      5.635473
  H      -0.937738     -0.399639      4.452055
  H      -1.158902     -1.548650      5.776069
  H      -0.164525      1.215867      5.838913
  H      -0.079765     -0.000254      7.119663
  H      -1.508898      4.541624      6.356567
  H      -0.845577      3.244191      5.349075
  H      -2.009507      3.060462      8.186950
  H      -0.320186      2.717864      7.711682
  H      -4.226990      0.426383      9.360981
  H      -3.832855      2.082602      8.934153
  H      -2.421783     -0.497690      8.003268
  H      -1.821492      0.690324      9.191004
  C      -1.339923      1.342591     -1.845045
  C      -2.764305      1.003844     -1.494669
  O      -3.667226      1.229657     -2.294206
  C      -3.100339      0.389173     -0.158693
  C      -4.459649      0.203679      0.105044
  C      -4.922093     -0.372414      1.288595
  O      -6.239718     -0.553800      1.459556
  C      -3.972698     -0.746621      2.285406
  C      -4.459640     -1.299228      3.552793
  O      -5.645385     -1.649805      3.672479
  C      -3.533437     -1.499670      4.757386
  C      -2.608143     -0.572125      2.012437
  C      -2.159311     -0.023470      0.821058
  O      -0.816791      0.113454      0.576358
  C      -9.004919      9.715044      4.903296
  C      -9.004210      8.383571      4.207476
  O      -9.956431      8.081434      3.459197
  C      -7.919980      7.429177      4.443509
  C      -6.773420      7.750867      5.196633
  C      -5.794332      6.805965      5.449638
  O      -4.671647      7.063154      6.198296
  C      -5.970176      5.482707      4.992366
  C      -5.068836      4.371412      5.421882
  O      -5.539900      3.492005      6.116068
  C      -3.623755      4.291925      4.959012
  C      -7.094207      5.142091      4.246877
  C      -8.058069      6.106179      3.932938
  O      -9.128276      5.747447      3.201311
  C     -11.977961      5.102488      5.146398
  C     -10.835468      5.616673      5.997403
  O     -10.791167      6.806902      6.293358
  C      -9.790954      4.679885      6.507332
  C      -8.989079      5.177729      7.542666
  C      -8.009423      4.412096      8.161755
  O      -7.284916      4.973271      9.152655
  C      -7.768519      3.077319      7.712660
  C      -6.654946      2.329170      8.290925
  O      -6.044362      2.773814      9.281994
  C      -6.159729      0.989722      7.710870
  C      -8.560200      2.585891      6.662953
  C      -9.552456      3.351624      6.061332
  O     -10.218917      2.738083      5.035470
  H      -0.877136      1.966899     -1.070838
  H      -1.327971      1.850227     -2.814671
  H      -0.740811      0.423089     -1.894329
  H      -5.173352      0.510058     -0.658576
  H      -6.326006     -1.026116      2.346817
  H      -4.208080     -1.970297      5.494716
  H      -2.783338     -2.264872      4.483425
  H      -1.875994     -0.901439      2.750438
  H      -0.331486     -0.239228      1.343386
  H      -9.103256      9.554561      5.987560
  H      -8.072211     10.265992      4.727734
  H      -9.858628     10.301795      4.551295
  H      -6.664009      8.757453      5.601827
  H      -4.718192      7.979001      6.524340
  H      -3.635491      4.185409      3.855801
  H      -3.156960      5.267481      5.188643
  H      -7.235634      4.112538      3.920573
  H      -9.667729      6.615250      3.111523
  H     -11.636435      4.967046      4.106240
  H     -12.381363      4.150851      5.515574
  H     -12.767619      5.860934      5.121189
  H      -9.157910      6.199873      7.877091
  H      -6.667292      4.235464      9.464341
  H      -6.724957      0.692172      6.823065
  H      -6.352911      0.229665      8.495507
  H      -8.381710      1.594920      6.253302
  H     -10.683399      3.397596      4.492328
  N      -4.953369      1.390108      4.479152
93
Coordinates from ORCA-job orca E -6659.955060528970
  N      -2.863676     -0.407992      5.402930
  Mo     -3.816805      1.327227      5.723310
  N      -4.736515      0.954769      7.408137
  C      -3.825299      1.073608      8.566980
  C      -2.398483      0.572210      8.285913
  N      -1.781127      1.252665      7.144095
  C      -0.774082      0.464717      6.440038
  C      -1.414476     -0.573157      5.491519
  C      -1.379353      2.635208      7.367100
  C      -1.607638      3.417934      6.071498
  N      -2.958376      3.139001      5.590232
  H      -0.938918     -0.479168      4.498200
  H      -1.183614     -1.595422      5.845133
  H      -0.169385      1.165591      5.850153
  H      -0.085448     -0.029173      7.150256
  H      -1.500438      4.495791      6.284655
  H      -0.836127      3.169799      5.315980
  H      -2.015179      3.065435      8.150604
  H      -0.323074      2.711150      7.694822
  H      -4.215536      0.463750      9.401410
  H      -3.813529      2.108018      8.938447
  H      -2.425393     -0.498511      8.050834
  H      -1.808997      0.704209      9.214729
  C      -1.451323      1.568623     -1.746535
  C      -2.863157      1.172901     -1.405289
  O      -3.774732      1.394051     -2.196187
  C      -3.176065      0.507056     -0.088435
  C      -4.528188      0.271217      0.172030
  C      -4.969139     -0.353794      1.338740
  O      -6.280227     -0.579981      1.507368
  C      -4.005852     -0.727458      2.321972
  C      -4.471973     -1.329239      3.574694
  O      -5.645258     -1.720806      3.687313
  C      -3.535462     -1.537430      4.769512
  C      -2.648323     -0.502212      2.052180
  C      -2.219885      0.095005      0.876819
  O      -0.883025      0.281530      0.634312
  C      -8.944575      9.695391      4.814599
  C      -8.957051      8.354384      4.137086
  O      -9.915372      8.048524      3.398354
  C      -7.878463      7.395855      4.380560
  C      -6.724864      7.719997      5.121876
  C      -5.752887      6.770609      5.384087
  O      -4.622602      7.028038      6.121443
  C      -5.942674      5.442062      4.949407
  C      -5.047876      4.332507      5.397715
  O      -5.511926      3.489627      6.138857
  C      -3.616510      4.217779      4.897904
  C      -7.072486      5.098895      4.214540
  C      -8.029745      6.066593      3.890798
  O      -9.106861      5.705937      3.170345
  C     -11.947187      5.071436      5.110857
  C     -10.806501      5.594602      5.959008
  O     -10.762403      6.787734      6.242298
  C      -9.766350      4.662119      6.485237
  C      -8.976969      5.166012      7.527301
  C      -8.003977      4.404368      8.161726
  O      -7.292049      4.970643      9.158739
  C      -7.756016      3.067954      7.721709
  C      -6.648364      2.323596      8.315635
  O      -6.048848      2.771741      9.311796
  C      -6.146518      0.982681      7.745919
  C      -8.535174      2.570596      6.665323
  C      -9.521582      3.331984      6.048976
  O     -10.175945      2.712843      5.018598
  H      -1.007024      2.182224     -0.953253
  H      -1.458087      2.107389     -2.699252
  H      -0.823018      0.671047     -1.826620
  H      -5.253300      0.578210     -0.580467
  H      -6.349907     -1.079696      2.380483
  H      -4.199346     -2.026719      5.504166
  H      -2.780882     -2.291559      4.477702
  H      -1.904486     -0.828935      2.779625
  H      -0.384685     -0.080183      1.388653
  H      -9.031161      9.551484      5.902135
  H      -8.011455     10.239427      4.620490
  H      -9.799383     10.281069      4.463555
  H      -6.604641      8.731838      5.510471
  H      -4.657307      7.949446      6.432862
  H      -3.658112      4.077858      3.799688
  H      -3.133309      5.194556      5.085389
  H      -7.225137      4.065647      3.905309
  H      -9.639848      6.576696      3.070720
  H     -11.604168      4.929037      4.072250
  H     -12.348886      4.121776      5.486732
  H     -12.738317      5.828089      5.079076
  H      -9.150696      6.189564      7.854780
  H      -6.677048      4.235332      9.481014
  H      -6.711766      0.674678      6.861852
  H      -6.332800      0.228923      8.538250
  H      -8.350702      1.578107      6.262177
  H     -10.636920      3.369114      4.468605
  N      -4.991218      1.330330      4.528580
93
Coordinates from ORCA-job orca E -6659.957109395522
  N      -2.874916     -0.446133      5.422297
  Mo     -3.822570      1.284714      5.738203
  N      -4.724295      0.953728      7.439565
  C      -3.810996      1.091501      8.589908
  C      -2.391321      0.577272      8.309652
  N      -1.781821      1.232427      7.153125
  C      -0.782437      0.429442      6.458139
  C      -1.428599     -0.622364      5.530193
  C      -1.380828      2.619156      7.340567
  C      -1.604525      3.368364      6.024676
  N      -2.953055      3.080855      5.544693
  H      -0.944877     -0.556552      4.538745
  H      -1.211928     -1.639011      5.907995
  H      -0.177347      1.117153      5.853387
  H      -0.091997     -0.055769      7.172608
  H      -1.494953      4.450901      6.210499
  H      -0.831599      3.098677      5.278360
  H      -2.019398      3.070129      8.109975
  H      -0.325611      2.705239      7.669891
  H      -4.200765      0.501141      9.438378
  H      -3.792450      2.133366      8.940363
  H      -2.427625     -0.497335      8.093018
  H      -1.793542      0.719600      9.231834
  C      -1.549304      1.777307     -1.642873
  C      -2.949542      1.332452     -1.314532
  O      -3.866984      1.550877     -2.099327
  C      -3.243256      0.619252     -0.018309
  C      -4.588256      0.338833      0.234934
  C      -5.011092     -0.331507      1.382955
  O      -6.315661     -0.597345      1.545458
  C      -4.037384     -0.706897      2.354747
  C      -4.485921     -1.354203      3.591057
  O      -5.647326     -1.781572      3.693855
  C      -3.541235     -1.572004      4.777137
  C      -2.686890     -0.436844      2.092089
  C      -2.275480      0.205464      0.934609
  O      -0.944432      0.435784      0.698313
  C      -8.888877      9.676203      4.727796
  C      -8.915179      8.325491      4.069814
  O      -9.879849      8.015866      3.341115
  C      -7.842257      7.362934      4.320877
  C      -6.681573      7.689412      5.050148
  C      -5.716558      6.735846      5.321557
  O      -4.578481      6.993524      6.047044
  C      -5.920005      5.402461      4.909585
  C      -5.030446      4.295615      5.375314
  O      -5.483998      3.490247      6.162083
  C      -3.614982      4.144980      4.838171
  C      -7.055653      5.056822      4.185572
  C      -8.006613      6.027769      3.852290
  O      -9.090757      5.665185      3.143363
  C     -11.915969      5.042376      5.080588
  C     -10.778263      5.573786      5.927866
  O     -10.733766      6.769748      6.198155
  C      -9.741269      4.645900      6.468264
  C      -8.965263      5.154399      7.518181
  C      -7.998413      4.396356      8.166326
  O      -7.299851      4.966249      9.170582
  C      -7.742229      3.059437      7.732810
  C      -6.640664      2.318314      8.341713
  O      -6.052151      2.769302      9.343130
  C      -6.132620      0.976332      7.781500
  C      -8.507706      2.557844      6.668299
  C      -9.488498      3.315365      6.038571
  O     -10.129099      2.692836      5.001492
  H      -1.121918      2.378455     -0.831025
  H      -1.571248      2.344540     -2.578687
  H      -0.896516      0.900320     -1.750160
  H      -5.322150      0.647946     -0.508100
  H      -6.371682     -1.122754      2.403824
  H      -4.195613     -2.078863      5.508094
  H      -2.782896     -2.315556      4.468281
  H      -1.934188     -0.762896      2.810691
  H      -0.435867      0.064366      1.440993
  H      -8.963023      9.549689      5.818367
  H      -7.955509     10.212576      4.514264
  H      -9.744760     10.260902      4.377778
  H      -6.550475      8.706234      5.421779
  H      -4.601443      7.920140      6.343671
  H      -3.688360      3.972176      3.746825
  H      -3.116220      5.121598      4.982038
  H      -7.219318      4.020278      3.893274
  H      -9.617538      6.538542      3.034088
  H     -11.570292      4.894473      4.043753
  H     -12.315965      4.094063      5.461495
  H     -12.708808      5.796939      5.042434
  H      -9.145095      6.178362      7.841041
  H      -6.686589      4.233493      9.501670
  H      -6.698881      0.658027      6.901881
  H      -6.310803      0.228853      8.581608
  H      -8.315987      1.565102      6.269256
  H     -10.586031      3.347109      4.445759
  N      -5.031072      1.275565      4.577859
93
Coordinates from ORCA-job orca E -6659.959142581051
  N      -2.886833     -0.479111      5.436030
  Mo     -3.829796      1.246791      5.750349
  N      -4.712506      0.953954      7.467721
  C      -3.797183      1.108107      8.609233
  C      -2.384337      0.583745      8.328008
  N      -1.784340      1.216121      7.157859
  C      -0.792199      0.400011      6.470709
  C      -1.443882     -0.665588      5.563938
  C      -1.385150      2.606334      7.312203
  C      -1.606283      3.324612      5.979125
  N      -2.952201      3.027594      5.500848
  H      -0.952141     -0.627959      4.575120
  H      -1.241235     -1.675874      5.965801
  H      -0.188274      1.075345      5.851010
  H      -0.098778     -0.076007      7.188513
  H      -1.495758      4.410881      6.140342
  H      -0.832068      3.036870      5.241188
  H      -2.026168      3.075242      8.068722
  H      -0.330827      2.702853      7.642067
  H      -4.185430      0.534533      9.469751
  H      -3.772888      2.156136      8.941494
  H      -2.428761     -0.494133      8.128197
  H      -1.777449      0.735492      9.242932
  C      -1.630707      1.955310     -1.546894
  C      -3.020788      1.470460     -1.232066
  O      -3.942232      1.687324     -2.012581
  C      -3.299104      0.718310      0.045381
  C      -4.637324      0.399220      0.288931
  C      -5.045264     -0.309973      1.418829
  O      -6.343552     -0.610698      1.572401
  C      -4.064211     -0.686396      2.382326
  C      -4.498173     -1.374104      3.602001
  O      -5.648655     -1.832021      3.693611
  C      -3.547229     -1.602044      4.780510
  C      -2.720490     -0.376995      2.129610
  C      -2.322889      0.304012      0.989548
  O      -0.997476      0.572671      0.762657
  C      -8.838880      9.659636      4.647505
  C      -8.880010      8.299452      4.009534
  O      -9.851301      7.986864      3.290960
  C      -7.812846      7.332630      4.267574
  C      -6.645466      7.660695      4.985599
  C      -5.687264      6.703083      5.265758
  O      -4.541532      6.960534      5.979493
  C      -5.903655      5.365679      4.875007
  C      -5.018195      4.261971      5.355922
  O      -5.458185      3.492949      6.184650
  C      -3.619706      4.077892      4.783858
  C      -7.044572      5.018372      4.160715
  C      -7.989579      5.992393      3.818769
  O      -9.080203      5.628343      3.120458
  C     -11.886368      5.019531      5.059095
  C     -10.750189      5.557473      5.904584
  O     -10.707082      6.754984      6.167517
  C      -9.715896      4.633108      6.456529
  C      -8.954846      5.142892      7.516780
  C      -7.994234      4.386695      8.176556
  O      -7.310214      4.957081      9.190284
  C      -7.728816      3.050879      7.745197
  C      -6.633860      2.311222      8.367918
  O      -6.056965      2.762968      9.375863
  C      -6.119062      0.969792      7.814246
  C      -8.479027      2.548538      6.670007
  C      -9.453722      3.304071      6.028632
  O     -10.078544      2.682201      4.981424
  H      -1.217959      2.545364     -0.719460
  H      -1.664616      2.545439     -2.468122
  H      -0.958155      1.096325     -1.675287
  H      -5.377684      0.709246     -0.447314
  H      -6.388558     -1.158204      2.416978
  H      -4.193059     -2.125063      5.507384
  H      -2.785479     -2.335494      4.456010
  H      -1.961215     -0.701597      2.842034
  H      -0.481380      0.193317      1.496060
  H      -8.899876      9.550796      5.740792
  H      -7.905285     10.187392      4.413948
  H      -9.695623     10.243938      4.298869
  H      -6.503741      8.681867      5.341096
  H      -4.553141      7.891746      6.262064
  H      -3.724149      3.876208      3.700477
  H      -3.107859      5.053167      4.886958
  H      -7.218618      3.979221      3.883700
  H      -9.601119      6.503949      3.002194
  H     -11.540574      4.870841      4.022513
  H     -12.282219      4.070396      5.442254
  H     -12.682120      5.771001      5.019787
  H      -9.141787      6.165950      7.838627
  H      -6.697757      4.226370      9.527354
  H      -6.686258      0.643130      6.938402
  H      -6.289045      0.227036      8.620536
  H      -8.279154      1.557123      6.271619
  H     -10.530094      3.336876      4.421675
  N      -5.070137      1.227084      4.624136
93
Coordinates from ORCA-job orca E -6659.961109948162
  N      -2.899475     -0.508337      5.444984
  Mo     -3.839131      1.212267      5.759473
  N      -4.702469      0.954554      7.492204
  C      -3.785247      1.122620      8.625015
  C      -2.378587      0.591039      8.341150
  N      -1.789685      1.203368      7.158233
  C      -0.803759      0.376357      6.477863
  C      -1.460257     -0.703437      5.593088
  C      -1.394023      2.596756      7.282019
  C      -1.613751      3.286089      5.934041
  N      -2.956395      2.978233      5.456871
  H      -0.961249     -0.693460      4.607362
  H      -1.270660     -1.706527      6.018758
  H      -0.202938      1.040328      5.843002
  H      -0.105901     -0.089480      7.198096
  H      -1.504132      4.375435      6.072944
  H      -0.837677      2.983607      5.204164
  H      -2.038070      3.080814      8.026335
  H      -0.340758      2.704385      7.612277
  H      -4.170918      0.562786      9.495624
  H      -3.756744      2.175552      8.942246
  H      -2.429546     -0.489570      8.156417
  H      -1.761952      0.751478      9.248260
  C      -1.688726      2.105093     -1.459217
  C      -3.071516      1.591925     -1.157164
  O      -3.995295      1.811165     -1.934269
  C      -3.338948      0.805952      0.102143
  C      -4.671636      0.456618      0.334676
  C      -5.068839     -0.286313      1.446593
  O      -6.362050     -0.613791      1.589902
  C      -4.083385     -0.667291      2.403368
  C      -4.507044     -1.390406      3.606250
  O      -5.648688     -1.871850      3.685561
  C      -3.553149     -1.628786      4.779601
  C      -2.745098     -0.327272      2.161776
  C      -2.357377      0.387609      1.039094
  O      -1.036567      0.686016      0.823002
  C      -8.795455      9.644467      4.569256
  C      -8.853210      8.274239      3.953851
  O      -9.832544      7.958249      3.247662
  C      -7.791842      7.303127      4.218588
  C      -6.617518      7.632577      4.924851
  C      -5.665752      6.671219      5.213173
  O      -4.512246      6.928381      5.914739
  C      -5.894614      5.330300      4.842858
  C      -5.012222      4.230089      5.337243
  O      -5.436323      3.496199      6.204569
  C      -3.631251      4.015549      4.732678
  C      -7.040978      4.981602      4.138514
  C      -7.980917      5.958298      3.789509
  O      -9.078850      5.592811      3.103210
  C     -11.860690      5.006247      5.052881
  C     -10.724542      5.548514      5.895927
  O     -10.680061      6.747519      6.151342
  C      -9.692010      4.626132      6.455140
  C      -8.944553      5.133833      7.526034
  C      -7.990090      4.376861      8.194197
  O      -7.319661      4.944197      9.218407
  C      -7.716818      3.043160      7.761048
  C      -6.628201      2.302749      8.394380
  O      -6.062165      2.752499      9.409570
  C      -6.107355      0.963027      7.843741
  C      -8.453222      2.543514      6.674886
  C      -9.421666      3.299722      6.024964
  O     -10.031641      2.682510      4.966107
  H      -1.286167      2.683275     -0.618432
  H      -1.730739      2.714813     -2.367319
  H      -1.002844      1.259588     -1.605435
  H      -5.416181      0.770045     -0.395965
  H      -6.399340     -1.181351      2.421083
  H      -4.192459     -2.166116      5.501495
  H      -2.788025     -2.352998      4.442166
  H      -1.981322     -0.653865      2.868640
  H      -0.515556      0.297170      1.547920
  H      -8.840431      9.555219      5.665113
  H      -7.862319     10.162445      4.312539
  H      -9.653614     10.228217      4.223072
  H      -6.465205      8.657725      5.264278
  H      -4.512887      7.863722      6.183646
  H      -3.765304      3.788916      3.657899
  H      -3.109095      4.988800      4.798438
  H      -7.225100      3.940263      3.876196
  H      -9.594763      6.470246      2.977697
  H     -11.516821      4.858979      4.015551
  H     -12.251799      4.055447      5.436787
  H     -12.659216      5.754938      5.015671
  H      -9.137765      6.155124      7.850034
  H      -6.708295      4.214066      9.558828
  H      -6.675735      0.630286      6.971047
  H      -6.269238      0.223397      8.654563
  H      -8.246580      1.554292      6.274427
  H     -10.476304      3.340033      4.404043
  N      -5.108318      1.182586      4.666091
93
Coordinates from ORCA-job orca E -6659.962994736616
  N      -2.912258     -0.539002      5.452976
  Mo     -3.848865      1.177092      5.767191
  N      -4.693596      0.953773      7.513685
  C      -3.774432      1.134972      8.638156
  C      -2.373261      0.597362      8.351873
  N      -1.795468      1.190067      7.156483
  C      -0.815520      0.352625      6.482556
  C      -1.476817     -0.741553      5.620709
  C      -1.403861      2.586236      7.250121
  C      -1.622882      3.247011      5.888318
  N      -2.962077      2.927348      5.412235
  H      -0.971486     -0.758866      4.638422
  H      -1.299519     -1.736644      6.070022
  H      -0.218862      1.005313      5.832184
  H      -0.112334     -0.102442      7.204584
  H      -1.515275      4.339013      6.005680
  H      -0.844632      2.931562      5.166389
  H      -2.050953      3.084340      7.982464
  H      -0.351646      2.705255      7.580238
  H      -4.157242      0.587818      9.518014
  H      -3.742646      2.192225      8.941503
  H      -2.429792     -0.485762      8.182170
  H      -1.747248      0.766718      9.251119
  C      -1.743783      2.256754     -1.363845
  C      -3.118705      1.714281     -1.077258
  O      -4.044870      1.938616     -1.850095
  C      -3.375575      0.893773      0.162129
  C      -4.702237      0.513797      0.381090
  C      -5.088948     -0.263449      1.473119
  O      -6.376668     -0.617442      1.604128
  C      -4.099857     -0.649519      2.423692
  C      -4.513932     -1.408335      3.607979
  O      -5.646276     -1.913185      3.672350
  C      -3.558614     -1.657025      4.777334
  C      -2.767373     -0.278665      2.195635
  C      -2.389407      0.471072      1.092412
  O      -1.073700      0.799973      0.889771
  C      -8.753656      9.626493      4.485531
  C      -8.829477      8.245534      3.896021
  O      -9.817812      7.925562      3.204147
  C      -7.773542      7.270537      4.167380
  C      -6.592273      7.601832      4.861336
  C      -5.646488      6.637358      5.158127
  O      -4.485658      6.894639      5.847800
  C      -5.887161      5.293156      4.808424
  C      -5.007301      4.197002      5.316649
  O      -5.414163      3.499105      6.220774
  C      -3.644890      3.951458      4.680883
  C      -7.038824      4.942646      4.114197
  C      -7.974485      5.921344      3.758467
  O      -9.079856      5.553979      3.084843
  C     -11.837829      4.999043      5.057168
  C     -10.696966      5.545281      5.891484
  O     -10.650712      6.745351      6.141133
  C      -9.665916      4.623929      6.455924
  C      -8.930352      5.128433      7.536529
  C      -7.982659      4.369092      8.212125
  O      -7.324519      4.932152      9.246350
  C      -7.703975      3.037132      7.776804
  C      -6.622318      2.294083      8.419497
  O      -6.066123      2.740414      9.441870
  C      -6.096930      0.956016      7.870472
  C      -8.428002      2.541487      6.680336
  C      -9.389474      3.299958      6.022870
  O      -9.985811      2.688852      4.952554
  H      -1.352029      2.821076     -0.508582
  H      -1.793993      2.887445     -2.257155
  H      -1.044185      1.426020     -1.528819
  H      -5.450383      0.830986     -0.344321
  H      -6.406568     -1.205002      2.421257
  H      -4.192115     -2.208492      5.493387
  H      -2.789616     -2.371806      4.428309
  H      -1.999553     -0.607384      2.897301
  H      -0.548160      0.401298      1.606054
  H      -8.779850      9.559154      5.583573
  H      -7.821844     10.133391      4.202617
  H      -9.613778     10.209300      4.142522
  H      -6.429870      8.630771      5.184375
  H      -4.475959      7.833830      6.102848
  H      -3.808396      3.700099      3.616037
  H      -3.113524      4.921711      4.709015
  H      -7.232365      3.899290      3.866696
  H      -9.591188      6.432970      2.951913
  H     -11.502273      4.854348      4.016892
  H     -12.221455      4.045987      5.443045
  H     -12.639563      5.744727      5.027684
  H      -9.128166      6.148154      7.862982
  H      -6.715142      4.201561      9.589524
  H      -6.666976      0.618394      7.000798
  H      -6.251266      0.219030      8.685156
  H      -8.216301      1.554214      6.277595
  H     -10.421252      3.350366      4.387802
  N      -5.145899      1.137967      4.707404
93
Coordinates from ORCA-job orca E -6659.964876042366
  N      -2.930155     -0.572919      5.460521
  Mo     -3.860434      1.140738      5.775070
  N      -4.683435      0.954782      7.536329
  C      -3.760117      1.148721      8.650665
  C      -2.365575      0.603025      8.359752
  N      -1.801043      1.173630      7.150147
  C      -0.829433      0.323818      6.481818
  C      -1.498730     -0.784494      5.645931
  C      -1.412120      2.571709      7.211602
  C      -1.631842      3.202703      5.836323
  N      -2.968548      2.871947      5.363484
  H      -0.989029     -0.830916      4.666942
  H      -1.334600     -1.770547      6.119691
  H      -0.237800      0.963356      5.813968
  H      -0.119815     -0.120356      7.204406
  H      -1.525349      4.296909      5.931222
  H      -0.852661      2.873602      5.121616
  H      -2.060969      3.084740      7.932001
  H      -0.360484      2.701505      7.539851
  H      -4.138874      0.615199      9.540555
  H      -3.723698      2.210161      8.939542
  H      -2.429254     -0.482481      8.206751
  H      -1.727938      0.781588      9.249168
  C      -1.795576      2.417393     -1.252382
  C      -3.163422      1.847926     -0.984881
  O      -4.090022      2.077972     -1.755524
  C      -3.411541      0.989573      0.230438
  C      -4.732050      0.579230      0.431399
  C      -5.109871     -0.234416      1.499810
  O      -6.391994     -0.614073      1.614718
  C      -4.118945     -0.628426      2.444764
  C      -4.525628     -1.424522      3.607142
  O      -5.648731     -1.951358      3.652604
  C      -3.571115     -1.686599      4.773500
  C      -2.792316     -0.227170      2.234500
  C      -2.422538      0.559639      1.154468
  O      -1.112181      0.919077      0.969724
  C      -8.711534      9.605697      4.396778
  C      -8.805142      8.214061      3.835358
  O      -9.803388      7.888864      3.160188
  C      -7.754434      7.235929      4.114506
  C      -6.565621      7.569923      4.794371
  C      -5.625370      6.603041      5.100074
  O      -4.456707      6.861312      5.776318
  C      -5.877849      5.255431      4.772983
  C      -4.999533      4.164532      5.295480
  O      -5.386464      3.505846      6.236713
  C      -3.659430      3.883354      4.626072
  C      -7.035426      4.902293      4.090476
  C      -7.967538      5.882302      3.728207
  O      -9.081657      5.512639      3.069988
  C     -11.817362      4.983720      5.062752
  C     -10.670837      5.537490      5.884456
  O     -10.620206      6.740214      6.120032
  C      -9.639606      4.619775      6.455126
  C      -8.913682      5.125387      7.541729
  C      -7.971653      4.366142      8.225881
  O      -7.324807      4.928159      9.267507
  C      -7.688017      3.034582      7.792462
  C      -6.612239      2.291203      8.444758
  O      -6.064881      2.736564      9.472561
  C      -6.084534      0.952509      7.900925
  C      -8.401816      2.538654      6.689317
  C      -9.358087      3.296491      6.023919
  O      -9.943816      2.686695      4.946762
  H      -1.415112      2.965655     -0.381686
  H      -1.851967      3.069812     -2.129615
  H      -1.083274      1.601398     -1.435689
  H      -5.482465      0.902443     -0.289033
  H      -6.415984     -1.222762      2.416054
  H      -4.200962     -2.250712      5.482553
  H      -2.799500     -2.393456      4.413830
  H      -2.021883     -0.559220      2.931832
  H      -0.583221      0.508481      1.676694
  H      -8.716734      9.561270      5.496252
  H      -7.782451     10.101113      4.085537
  H      -9.574512     10.186718      4.057893
  H      -6.392927      8.602775      5.099123
  H      -4.436790      7.804324      6.016253
  H      -3.856269      3.606480      3.573606
  H      -3.117535      4.848322      4.613093
  H      -7.238414      3.856945      3.859259
  H      -9.588734      6.393142      2.929903
  H     -11.492150      4.838049      4.019526
  H     -12.192003      4.029523      5.454438
  H     -12.622667      5.725835      5.040005
  H      -9.115634      6.144666      7.867190
  H      -6.717599      4.197934      9.615478
  H      -6.657803      0.607778      7.036238
  H      -6.230183      0.220772      8.721885
  H      -8.185488      1.551989      6.287508
  H     -10.371054      3.349507      4.377313
  N      -5.186670      1.094126      4.752373
93
Coordinates from ORCA-job orca E -6659.966755554379
  N      -2.952447     -0.602102      5.464269
  Mo     -3.874686      1.109895      5.782355
  N      -4.673366      0.959928      7.558761
  C      -3.744656      1.165511      8.661724
  C      -2.357483      0.611703      8.363809
  N      -1.808299      1.160377      7.139654
  C      -0.846333      0.298084      6.475273
  C      -1.525350     -0.823550      5.666690
  C      -1.421894      2.559746      7.169948
  C      -1.644522      3.162974      5.783434
  N      -2.979086      2.821379      5.315292
  H      -1.012073     -0.899881      4.691491
  H      -1.375188     -1.799682      6.165088
  H      -0.260921      0.924020      5.789192
  H      -0.129159     -0.135362      7.197003
  H      -1.539441      4.258819      5.857905
  H      -0.865242      2.822190      5.074467
  H      -2.071753      3.086133      7.879781
  H      -0.370458      2.699868      7.494889
  H      -4.118180      0.644965      9.561447
  H      -3.703039      2.230771      8.936750
  H      -2.428582     -0.475874      8.227572
  H      -1.706509      0.799035      9.241843
  C      -1.820665      2.545554     -1.153723
  C      -3.184355      1.956995     -0.906981
  O      -4.110176      2.199668     -1.674726
  C      -3.430651      1.068445      0.286879
  C      -4.747976      0.639760      0.470057
  C      -5.123751     -0.201796      1.517430
  O      -6.402924     -0.596610      1.615408
  C      -4.134934     -0.606953      2.459502
  C      -4.540618     -1.432399      3.602007
  O      -5.657973     -1.972487      3.629062
  C      -3.589737     -1.710615      4.766805
  C      -2.811290     -0.187152      2.266984
  C      -2.442900      0.627804      1.207357
  O      -1.135323      1.006017      1.040818
  C      -8.678612      9.588319      4.322040
  C      -8.789150      8.187170      3.787727
  O      -9.796505      7.857867      3.127989
  C      -7.742624      7.206512      4.073052
  C      -6.546376      7.543531      4.738619
  C      -5.610220      6.575213      5.051831
  O      -4.434033      6.835043      5.714545
  C      -5.872579      5.224690      4.745638
  C      -4.993802      4.139352      5.279212
  O      -5.357547      3.519186      6.254869
  C      -3.679156      3.821470      4.575072
  C      -7.035884      4.868663      4.075010
  C      -7.966141      5.848954      3.708023
  O      -9.088512      5.476086      3.065303
  C     -11.803223      4.964465      5.074672
  C     -10.650633      5.527705      5.881468
  O     -10.599939      6.732387      6.106663
  C      -9.616541      4.615545      6.456724
  C      -8.900542      5.122980      7.549025
  C      -7.962030      4.365260      8.240329
  O      -7.326382      4.926867      9.288722
  C      -7.671626      3.034739      7.808048
  C      -6.601732      2.291452      8.470594
  O      -6.062454      2.737534      9.502714
  C      -6.071638      0.952089      7.932659
  C      -8.374102      2.538341      6.697651
  C      -9.326895      3.294343      6.025421
  O      -9.900648      2.686437      4.940468
  H      -1.449894      3.076849     -0.268344
  H      -1.879033      3.218223     -2.015486
  H      -1.099391      1.741140     -1.352732
  H      -5.497609      0.971304     -0.247483
  H      -6.426319     -1.222889      2.402753
  H      -4.218676     -2.284428      5.468544
  H      -2.817263     -2.412100      4.398237
  H      -2.041413     -0.524413      2.962630
  H      -0.606602      0.582823      1.740530
  H      -8.663169      9.565525      5.422067
  H      -7.752720     10.072109      3.983643
  H      -9.544272     10.167977      3.987563
  H      -6.364540      8.579817      5.026105
  H      -4.405463      7.781268      5.940677
  H      -3.912270      3.521166      3.536901
  H      -3.126781      4.779297      4.519827
  H      -7.246670      3.821680      3.858186
  H      -9.592293      6.357499      2.917727
  H     -11.491146      4.821800      4.027200
  H     -12.164012      4.006683      5.470550
  H     -12.614753      5.700127      5.063431
  H      -9.108330      6.141235      7.874271
  H      -6.718848      4.198185      9.639745
  H      -6.648595      0.599492      7.073628
  H      -6.207493      0.226199      8.760435
  H      -8.150787      1.553348      6.295392
  H     -10.319608      3.350989      4.366761
  N      -5.230051      1.058094      4.798784
93
Coordinates from ORCA-job orca E -6659.968611001337
  N      -2.971024     -0.633200      5.468271
  Mo     -3.884156      1.078477      5.788901
  N      -4.660922      0.964036      7.578355
  C      -3.728241      1.180221      8.671242
  C      -2.348373      0.617999      8.368262
  N      -1.813187      1.144491      7.130551
  C      -0.860539      0.269276      6.471438
  C      -1.549046     -0.865142      5.690422
  C      -1.428487      2.544429      7.131229
  C      -1.652738      3.121440      5.734753
  N      -2.984538      2.769526      5.269759
  H      -1.030486     -0.972907      4.721067
  H      -1.414849     -1.830051      6.214647
  H      -0.280767      0.880931      5.767748
  H      -0.136593     -0.153454      7.192864
  H      -1.549090      4.218471      5.790417
  H      -0.872643      2.770086      5.032018
  H      -2.079747      3.083339      7.830406
  H      -0.377507      2.693823      7.453655
  H      -4.098040      0.672474      9.579759
  H      -3.681249      2.249065      8.932601
  H      -2.426747     -0.471367      8.249079
  H      -1.684926      0.814088      9.235114
  C      -1.863833      2.682227     -1.047406
  C      -3.224098      2.080075     -0.814671
  O      -4.150966      2.334018     -1.577574
  C      -3.463520      1.157431      0.354534
  C      -4.776981      0.711454      0.523931
  C      -5.146411     -0.160866      1.548228
  O      -6.422611     -0.568756      1.633484
  C      -4.155594     -0.581927      2.480949
  C      -4.555592     -1.440462      3.601395
  O      -5.668171     -1.990938      3.613152
  C      -3.605723     -1.736475      4.761913
  C      -2.835582     -0.144740      2.301886
  C      -2.473065      0.701625      1.264805
  O      -1.168814      1.096983      1.111723
  C      -8.646319      9.565925      4.245014
  C      -8.770237      8.155916      3.737183
  O      -9.785447      7.821071      3.092075
  C      -7.726784      7.174295      4.029852
  C      -6.524388      7.515388      4.682653
  C      -5.591108      6.546909      5.003854
  O      -4.408830      6.809429      5.654758
  C      -5.860617      5.193699      4.716734
  C      -4.981458      4.114101      5.261547
  O      -5.321907      3.532063      6.268405
  C      -3.692631      3.759037      4.526742
  C      -7.028102      4.834012      4.055885
  C      -7.958010      5.813224      3.684684
  O      -9.087673      5.436045      3.056764
  C     -11.787920      4.939610      5.078008
  C     -10.631644      5.514327      5.871428
  O     -10.582959      6.721101      6.085651
  C      -9.592282      4.609804      6.450324
  C      -8.887217      5.119665      7.548503
  C      -7.951120      4.364546      8.246582
  O      -7.327781      4.926138      9.301970
  C      -7.652374      3.035467      7.815255
  C      -6.588709      2.292897      8.489382
  O      -6.058369      2.741029      9.525696
  C      -6.056741      0.951672      7.960135
  C      -8.341997      2.538329      6.696865
  C      -9.291837      3.291781      6.017714
  O      -9.851520      2.686658      4.923545
  H      -1.496653      3.195440     -0.149814
  H      -1.926265      3.374541     -1.893281
  H      -1.137194      1.887378     -1.264871
  H      -5.529000      1.054806     -0.185624
  H      -6.442463     -1.215051      2.404367
  H      -4.232773     -2.319655      5.457322
  H      -2.833303     -2.432514      4.382834
  H      -2.063100     -0.491005      2.990350
  H      -0.637110      0.658177      1.799492
  H      -8.611607      9.564176      5.344871
  H      -7.724486     10.039377      3.881295
  H      -9.515098     10.143061      3.914100
  H      -6.335377      8.554861      4.953820
  H      -4.373696      7.758433      5.868140
  H      -3.960472      3.436385      3.504076
  H      -3.130293      4.708040      4.429623
  H      -7.244525      3.785508      3.851797
  H      -9.589620      6.317479      2.902392
  H     -11.487949      4.802114      4.026467
  H     -12.132325      3.976799      5.476246
  H     -12.607436      5.666564      5.078985
  H      -9.102747      6.136251      7.874243
  H      -6.719299      4.199503      9.656113
  H      -6.636652      0.590305      7.106787
  H      -6.184172      0.233155      8.795580
  H      -8.109790      1.555740      6.293482
  H     -10.260435      3.353707      4.345223
  N      -5.264777      1.022966      4.841015
93
Coordinates from ORCA-job orca E -6659.970374367855
  N      -2.988226     -0.669379      5.473509
  Mo     -3.891067      1.043465      5.794061
  N      -4.648145      0.965613      7.594259
  C      -3.711746      1.193042      8.677555
  C      -2.338888      0.621377      8.371988
  N      -1.816006      1.124222      7.121392
  C      -0.873212      0.234857      6.468636
  C      -1.571706     -0.911793      5.716125
  C      -1.431391      2.523684      7.091838
  C      -1.657247      3.074015      5.685669
  N      -2.986644      2.712255      5.224335
  H      -1.047608     -1.052460      4.754057
  H      -1.454296     -1.864035      6.267011
  H      -0.298727      0.831136      5.747448
  H      -0.142832     -0.177328      7.189809
  H      -1.554532      4.171890      5.722094
  H      -0.876613      2.711582      4.989219
  H      -2.082935      3.075877      7.780430
  H      -0.380522      2.681081      7.410926
  H      -4.078715      0.699448      9.594986
  H      -3.659147      2.265525      8.924066
  H      -2.424555     -0.469540      8.270923
  H      -1.664263      0.826638      9.228153
  C      -1.929485      2.848302     -0.914211
  C      -3.281255      2.219674     -0.702637
  O      -4.212200      2.488223     -1.455593
  C      -3.508840      1.257812      0.437027
  C      -4.815620      0.786442      0.588827
  C      -5.173913     -0.122592      1.584843
  O      -6.444714     -0.550267      1.654875
  C      -4.179101     -0.557752      2.506521
  C      -4.569746     -1.453287      3.601439
  O      -5.674263     -2.019876      3.594326
  C      -3.619772     -1.766782      4.756742
  C      -2.865342     -0.095468      2.344376
  C      -2.513600      0.789069      1.335571
  O      -1.215426      1.210428      1.200240
  C      -8.611592      9.535408      4.154518
  C      -8.747962      8.116475      3.674938
  O      -9.770225      7.775505      3.044025
  C      -7.707302      7.134585      3.976446
  C      -6.499648      7.480605      4.617235
  C      -5.568942      6.512836      4.947975
  O      -4.381508      6.778710      5.588144
  C      -5.844387      5.157034      4.680156
  C      -4.965194      4.083835      5.238255
  O      -5.281817      3.541769      6.274505
  C      -3.702166      3.690810      4.476926
  C      -7.014971      4.792693      4.027910
  C      -7.945025      5.769977      3.651420
  O      -9.081054      5.387610      3.037552
  C     -11.770402      4.918153      5.083159
  C     -10.608758      5.504585      5.860050
  O     -10.563120      6.713043      6.064897
  C      -9.563638      4.607618      6.441334
  C      -8.867856      5.119867      7.544188
  C      -7.934277      4.366792      8.248498
  O      -7.321003      4.928832      9.309180
  C      -7.629825      3.038249      7.819198
  C      -6.573644      2.294942      8.504973
  O      -6.050171      2.745284      9.544238
  C      -6.041565      0.951178      7.984289
  C      -8.307743      2.540616      6.693594
  C      -9.253838      3.292471      6.007592
  O      -9.800277      2.690908      4.904478
  H      -1.570701      3.338464     -0.000331
  H      -2.001030      3.566115     -1.737915
  H      -1.191095      2.071304     -1.155460
  H      -5.571607      1.140169     -0.111466
  H      -6.457481     -1.219165      2.406198
  H      -4.243905     -2.361318      5.444878
  H      -2.846296     -2.455462      4.366237
  H      -2.088831     -0.449097      3.024588
  H      -0.678578      0.756848      1.874337
  H      -8.558363      9.556072      5.253462
  H      -7.694027      9.997833      3.766123
  H      -9.483278     10.109558      3.825885
  H      -6.304522      8.523256      4.871649
  H      -4.340632      7.730350      5.788570
  H      -4.002841      3.345287      3.471235
  H      -3.131159      4.629619      4.337812
  H      -7.235793      3.742562      3.836756
  H      -9.581703      6.268518      2.875497
  H     -11.485727      4.786560      4.026781
  H     -12.096489      3.949988      5.483753
  H     -12.598037      5.635800      5.099404
  H      -9.089776      6.135160      7.870021
  H      -6.712137      4.203831      9.666478
  H      -6.625455      0.581259      7.137409
  H      -6.161033      0.240579      8.827527
  H      -8.067926      1.559989      6.289590
  H     -10.195700      3.361388      4.320386
  N      -5.295124      0.985420      4.881232
93
Coordinates from ORCA-job orca E -6659.969399248176
  N      -3.001794     -0.693288      5.486131
  Mo     -3.909028      1.003865      5.810587
  N      -4.643165      0.962423      7.627788
  C      -3.704353      1.201637      8.706749
  C      -2.335548      0.626027      8.396596
  N      -1.827846      1.115104      7.135059
  C      -0.887292      0.222157      6.487340
  C      -1.585218     -0.934830      5.745815
  C      -1.456000      2.521095      7.077670
  C      -1.680387      3.042266      5.649953
  N      -3.005448      2.663268      5.184120
  H      -1.058043     -1.086524      4.786345
  H      -1.472912     -1.882033      6.309039
  H      -0.318662      0.813541      5.754068
  H      -0.150685     -0.180861      7.209493
  H      -1.584120      4.145199      5.665687
  H      -0.894101      2.669775      4.962204
  H      -2.116018      3.088462      7.752638
  H      -0.406663      2.697950      7.402750
  H      -4.069160      0.717150      9.635547
  H      -3.650590      2.281390      8.941099
  H      -2.424766     -0.468833      8.309131
  H      -1.653119      0.839324      9.248012
  C      -1.941252      2.965394     -0.900802
  C      -3.294028      2.320402     -0.689402
  O      -4.228680      2.604865     -1.436975
  C      -3.518237      1.327775      0.447225
  C      -4.825801      0.841144      0.601654
  C      -5.179875     -0.098688      1.594462
  O      -6.452167     -0.542455      1.665564
  C      -4.179919     -0.547199      2.512180
  C      -4.568876     -1.468679      3.604993
  O      -5.668921     -2.054398      3.595610
  C      -3.618337     -1.788086      4.759125
  C      -2.865498     -0.071200      2.346134
  C      -2.517493      0.841781      1.339898
  O      -1.218687      1.274005      1.201007
  C      -8.566942      9.540847      4.096876
  C      -8.726979      8.108571      3.644503
  O      -9.755649      7.769213      3.023045
  C      -7.691776      7.120306      3.948947
  C      -6.473885      7.465385      4.574156
  C      -5.550467      6.490200      4.907186
  O      -4.350832      6.755819      5.529106
  C      -5.841498      5.127290      4.659976
  C      -4.969057      4.053685      5.228746
  O      -5.269733      3.540367      6.306410
  C      -3.726643      3.631821      4.431187
  C      -7.020781      4.763363      4.020713
  C      -7.943893      5.748663      3.641594
  O      -9.089485      5.368368      3.041630
  C     -11.765963      4.906088      5.085229
  C     -10.603272      5.498392      5.857846
  O     -10.538248      6.719116      6.023557
  C      -9.559171      4.599480      6.449948
  C      -8.862407      5.118545      7.549369
  C      -7.932451      4.363282      8.263988
  O      -7.318291      4.931214      9.320551
  C      -7.628169      3.026730      7.848049
  C      -6.573401      2.286293      8.539755
  O      -6.052777      2.739258      9.579885
  C      -6.033857      0.940920      8.022796
  C      -8.306739      2.522426      6.725276
  C      -9.250772      3.274978      6.030826
  O      -9.796753      2.666300      4.930807
  H      -1.591782      3.444297      0.026406
  H      -2.014790      3.708381     -1.720240
  H      -1.190982      2.187289     -1.160857
  H      -5.586163      1.205831     -0.094539
  H      -6.463054     -1.238267      2.410381
  H      -4.239747     -2.394702      5.441534
  H      -2.838321     -2.470393      4.361882
  H      -2.084040     -0.438227      3.019915
  H      -0.676797      0.803423      1.869450
  H      -8.500632      9.583890      5.197853
  H      -7.646634      9.987135      3.682418
  H      -9.436314     10.118692      3.769673
  H      -6.264529      8.514128      4.813010
  H      -4.297455      7.713766      5.717215
  H      -4.054742      3.263796      3.431357
  H      -3.145419      4.572595      4.257869
  H      -7.255386      3.709285      3.842726
  H      -9.581828      6.257308      2.873711
  H     -11.478381      4.756070      4.028210
  H     -12.096673      3.943487      5.502503
  H     -12.590806      5.631867      5.088886
  H      -9.081925      6.140528      7.864858
  H      -6.710024      4.205242      9.684281
  H      -6.618172      0.562751      7.178182
  H      -6.140015      0.231862      8.872200
  H      -8.068218      1.536280      6.329280
  H     -10.188878      3.335856      4.339116
  N      -5.345170      0.928364      4.937411
93
Coordinates from ORCA-job orca E -6659.968242660981
  N      -3.021334     -0.699826      5.469481
  Mo     -3.926320      0.980036      5.802483
  N      -4.646680      0.969847      7.655165
  C      -3.704941      1.209589      8.726347
  C      -2.340024      0.633288      8.408263
  N      -1.844605      1.113375      7.135246
  C      -0.906935      0.217284      6.482937
  C      -1.602595     -0.944487      5.742730
  C      -1.480797      2.521919      7.054319
  C      -1.702945      3.015328      5.610334
  N      -3.026258      2.625900      5.132705
  H      -1.067260     -1.104371      4.786409
  H      -1.498763     -1.890836      6.314941
  H      -0.341952      0.807135      5.745313
  H      -0.166561     -0.182498      7.203638
  H      -1.613101      4.121894      5.598309
  H      -0.909427      2.624349      4.937310
  H      -2.151597      3.098982      7.710845
  H      -0.436631      2.709975      7.386074
  H      -4.068810      0.731259      9.654623
  H      -3.648008      2.286272      8.960359
  H      -2.433651     -0.461411      8.325656
  H      -1.646079      0.849449      9.250635
  C      -1.899530      2.995280     -0.878761
  C      -3.241241      2.353015     -0.685425
  O      -4.156448      2.646498     -1.436564
  C      -3.478916      1.350313      0.442797
  C      -4.774655      0.861557      0.583651
  C      -5.136066     -0.090121      1.567262
  O      -6.393840     -0.540936      1.623518
  C      -4.159106     -0.543222      2.489375
  C      -4.554639     -1.471285      3.575667
  O      -5.634478     -2.069413      3.556333
  C      -3.622705     -1.793696      4.735637
  C      -2.856863     -0.065501      2.337417
  C      -2.499361      0.855780      1.338548
  O      -1.211502      1.286904      1.212107
  C      -8.544452      9.544753      4.067593
  C      -8.725949      8.105826      3.629379
  O      -9.769400      7.766584      3.023412
  C      -7.693583      7.112477      3.926548
  C      -6.466878      7.459664      4.537341
  C      -5.548036      6.480985      4.871586
  O      -4.342312      6.739552      5.484142
  C      -5.850734      5.118313      4.636793
  C      -4.980219      4.046716      5.214452
  O      -5.257989      3.569513      6.321096
  C      -3.762447      3.590787      4.392797
  C      -7.036186      4.753232      4.011462
  C      -7.958499      5.739072      3.633428
  O      -9.113061      5.355045      3.050451
  C     -11.785182      4.902827      5.129375
  C     -10.616573      5.502090      5.892491
  O     -10.544729      6.728924      6.041418
  C      -9.566774      4.604355      6.486665
  C      -8.865338      5.129962      7.581532
  C      -7.932281      4.376032      8.295619
  O      -7.310815      4.950939      9.344262
  C      -7.633459      3.035383      7.883081
  C      -6.576132      2.291949      8.575370
  O      -6.058406      2.746393      9.620106
  C      -6.036475      0.946571      8.058203
  C      -8.316799      2.524586      6.765013
  C      -9.262602      3.276099      6.070908
  O      -9.817064      2.663668      4.975187
  H      -1.561691      3.452379      0.058977
  H      -1.960975      3.745749     -1.691178
  H      -1.156703      2.228357     -1.141739
  H      -5.517845      1.231620     -0.115530
  H      -6.412731     -1.247068      2.362312
  H      -4.241373     -2.402379      5.411447
  H      -2.844883     -2.473992      4.345877
  H      -2.092464     -0.440339      3.014062
  H      -0.684431      0.806706      1.881124
  H      -8.458248      9.599680      5.171679
  H      -7.623982      9.984264      3.630649
  H      -9.415492     10.124796      3.749366
  H      -6.249086      8.510186      4.766435
  H      -4.279722      7.696671      5.669662
  H      -4.122339      3.222829      3.415981
  H      -3.178859      4.514827      4.198510
  H      -7.279616      3.697343      3.846789
  H      -9.604173      6.242742      2.880581
  H     -11.509117      4.748480      4.065956
  H     -12.108099      3.938622      5.553823
  H     -12.612144      5.629985      5.138198
  H      -9.082012      6.156144      7.893148
  H      -6.704230      4.225791      9.707725
  H      -6.627342      0.568045      7.220352
  H      -6.135934      0.243355      8.910649
  H      -8.080339      1.533755      6.372524
  H     -10.209990      3.334784      4.385841
  N      -5.368640      0.903125      4.992524
93
Coordinates from ORCA-job orca E -6659.967938232541
  N      -3.020178     -0.704970      5.467849
  Mo     -3.924227      0.970507      5.804746
  N      -4.637784      0.979265      7.672257
  C      -3.697246      1.219624      8.735197
  C      -2.336648      0.635675      8.416726
  N      -1.841469      1.105165      7.139887
  C      -0.907075      0.203485      6.488867
  C      -1.602270     -0.959067      5.752844
  C      -1.478702      2.513147      7.044894
  C      -1.696103      2.993820      5.595803
  N      -3.016353      2.607801      5.112217
  H      -1.058304     -1.131554      4.799291
  H      -1.507701     -1.905147      6.334554
  H      -0.339857      0.788212      5.751316
  H      -0.168578     -0.197226      7.209304
  H      -1.607120      4.101228      5.569965
  H      -0.899578      2.588797      4.931749
  H      -2.153583      3.098357      7.691599
  H      -0.437910      2.699722      7.379822
  H      -4.061673      0.750767      9.660668
  H      -3.637183      2.292970      8.964478
  H      -2.435721     -0.457626      8.337355
  H      -1.639266      0.850620      9.253558
  C      -1.953995      3.055661     -0.844349
  C      -3.289835      2.373791     -0.658158
  O      -4.211866      2.633483     -1.407075
  C      -3.514885      1.366898      0.461303
  C      -4.808032      0.838877      0.597400
  C      -5.157928     -0.120703      1.573223
  O      -6.413006     -0.611702      1.625015
  C      -4.172936     -0.542334      2.491420
  C      -4.556137     -1.483528      3.571991
  O      -5.628123     -2.112407      3.550416
  C      -3.618611     -1.800900      4.730302
  C      -2.872592     -0.024180      2.345326
  C      -2.525376      0.905732      1.353275
  O      -1.237733      1.378210      1.231164
  C      -8.510130      9.551944      4.062466
  C      -8.698549      8.117181      3.618219
  O      -9.747344      7.783783      3.012797
  C      -7.671104      7.118157      3.915274
  C      -6.443375      7.459740      4.526796
  C      -5.528784      6.477716      4.864439
  O      -4.323453      6.726779      5.480713
  C      -5.837248      5.120569      4.630588
  C      -4.967949      4.048584      5.213472
  O      -5.239661      3.595126      6.334979
  C      -3.760373      3.567235      4.377272
  C      -7.023031      4.761529      4.005935
  C      -7.942686      5.748993      3.624922
  O      -9.098918      5.369621      3.043003
  C     -11.778282      4.876525      5.093110
  C     -10.615210      5.484524      5.861985
  O     -10.555479      6.709409      6.016317
  C      -9.562498      4.593270      6.468528
  C      -8.872412      5.124835      7.573315
  C      -7.939020      4.377451      8.297535
  O      -7.328873      4.957038      9.355252
  C      -7.630868      3.038729      7.884864
  C      -6.573942      2.297615      8.590464
  O      -6.066516      2.756697      9.643645
  C      -6.028174      0.953145      8.077008
  C      -8.303202      2.521834      6.757717
  C      -9.248992      3.266830      6.053466
  O      -9.795587      2.649190      4.951682
  H      -1.633293      3.519311      0.084724
  H      -2.027640      3.798729     -1.649190
  H      -1.185162      2.318044     -1.099864
  H      -5.557902      1.184202     -0.098914
  H      -6.421320     -1.314114      2.360763
  H      -4.231710     -2.416978      5.408104
  H      -2.836625     -2.475838      4.336265
  H      -2.101462     -0.372189      3.021522
  H      -0.703601      0.915109      1.896493
  H      -8.419873      9.603602      5.166718
  H      -7.587340      9.989500      3.626361
  H      -9.380692     10.136053      3.747945
  H      -6.222405      8.507064      4.754756
  H      -4.256045      7.681206      5.665961
  H      -4.139907      3.192783      3.416165
  H      -3.173897      4.477468      4.165004
  H      -7.270263      3.708679      3.844939
  H      -9.588621      6.255743      2.871851
  H     -11.501928      4.726197      4.028959
  H     -12.092550      3.909244      5.513287
  H     -12.611874      5.596908      5.101333
  H      -9.097627      6.150312      7.884145
  H      -6.723739      4.234833      9.726813
  H      -6.620867      0.572223      7.243689
  H      -6.125166      0.254171      8.928507
  H      -8.057875      1.530473      6.366871
  H     -10.191816      3.316313      4.361513
  N      -5.381016      0.892812      5.024461
93
Coordinates from ORCA-job orca E -6659.968792471896
  N      -3.026580     -0.694317      5.457873
  Mo     -3.935844      0.972572      5.807540
  N      -4.632655      1.002839      7.688273
  C      -3.689802      1.251712      8.751344
  C      -2.335116      0.657443      8.424425
  N      -1.845773      1.116753      7.136361
  C      -0.914760      0.209273      6.485303
  C      -1.610621     -0.953761      5.752364
  C      -1.487168      2.531744      7.028848
  C      -1.704390      3.005198      5.570071
  N      -3.021223      2.614584      5.084860
  H      -1.062514     -1.129592      4.800455
  H      -1.522001     -1.900415      6.335114
  H      -0.346823      0.790533      5.743810
  H      -0.176730     -0.191446      7.204694
  H      -1.620549      4.116812      5.539682
  H      -0.904715      2.597876      4.906420
  H      -2.165303      3.126015      7.674903
  H      -0.447535      2.723899      7.365375
  H      -4.054908      0.787189      9.686630
  H      -3.625472      2.335333      8.973874
  H      -2.440730     -0.441219      8.352996
  H      -1.633038      0.876035      9.257480
  C      -1.893778      2.976801     -0.865491
  C      -3.240853      2.324922     -0.681810
  O      -4.161055      2.606102     -1.430915
  C      -3.478128      1.333025      0.434867
  C      -4.778120      0.840279      0.567656
  C      -5.140348     -0.100703      1.540252
  O      -6.403185     -0.562296      1.586292
  C      -4.159252     -0.537039      2.459735
  C      -4.554588     -1.459954      3.538040
  O      -5.637554     -2.068714      3.512084
  C      -3.625200     -1.783866      4.706045
  C      -2.851546     -0.056616      2.315793
  C      -2.493695      0.851827      1.326159
  O      -1.200633      1.284585      1.203935
  C      -8.507355      9.561278      4.118405
  C      -8.701889      8.137651      3.660538
  O      -9.748433      7.819024      3.044448
  C      -7.675861      7.138066      3.949187
  C      -6.445339      7.469144      4.560814
  C      -5.530364      6.487221      4.887599
  O      -4.321234      6.729349      5.502429
  C      -5.840831      5.138657      4.643591
  C      -4.971097      4.065637      5.217998
  O      -5.235569      3.624590      6.352519
  C      -3.774206      3.566500      4.359433
  C      -7.029313      4.790739      4.018577
  C      -7.949023      5.779709      3.647761
  O      -9.107734      5.412642      3.064993
  C     -11.803697      4.834499      5.088936
  C     -10.652909      5.456603      5.868181
  O     -10.592317      6.683458      6.003438
  C      -9.588540      4.577907      6.476518
  C      -8.896397      5.124931      7.575943
  C      -7.955371      4.389509      8.301379
  O      -7.345839      4.980244      9.356188
  C      -7.638384      3.050055      7.893100
  C      -6.575161      2.322319      8.601566
  O      -6.069768      2.795501      9.652499
  C      -6.021473      0.972105      8.096965
  C      -8.312031      2.517339      6.771072
  C      -9.267014      3.248969      6.067535
  O      -9.816598      2.615122      4.973606
  H      -1.560554      3.431459      0.064412
  H      -1.957287      3.718472     -1.668664
  H      -1.139983      2.227664     -1.121753
  H      -5.524597      1.198056     -0.129046
  H      -6.423734     -1.260107      2.318871
  H      -4.248494     -2.399758      5.376032
  H      -2.845021     -2.463175      4.313277
  H      -2.084177     -0.420094      2.990740
  H      -0.670783      0.808609      1.866655
  H      -8.418438      9.601908      5.217177
  H      -7.581766      9.992765      3.690051
  H      -9.374401     10.153714      3.809256
  H      -6.221512      8.508793      4.795645
  H      -4.252545      7.677999      5.693766
  H      -4.172533      3.183699      3.408960
  H      -3.184132      4.467765      4.128362
  H      -7.278920      3.746018      3.848637
  H      -9.596220      6.298638      2.902434
  H     -11.522582      4.682858      4.028909
  H     -12.108960      3.866767      5.505788
  H     -12.642142      5.545858      5.089183
  H      -9.127798      6.151620      7.882850
  H      -6.736611      4.264788      9.729824
  H      -6.616433      0.579999      7.266269
  H      -6.107121      0.276281      8.953271
  H      -8.060522      1.523451      6.384079
  H     -10.222523      3.271272      4.384229
  N      -5.423740      0.868876      5.045371
93
Coordinates from ORCA-job orca E -6659.969987720144
  N      -3.004496     -0.712298      5.455336
  Mo     -3.931511      0.950122      5.807176
  N      -4.626200      1.006114      7.693194
  C      -3.691691      1.260963      8.759443
  C      -2.338996      0.655895      8.445730
  N      -1.845565      1.099580      7.152773
  C      -0.910817      0.182358      6.519068
  C      -1.593263     -0.985936      5.789546
  C      -1.496874      2.514759      7.030317
  C      -1.711778      2.979071      5.573341
  N      -3.017681      2.587410      5.071579
  H      -1.022540     -1.182020      4.848704
  H      -1.519975     -1.930976      6.390410
  H      -0.338013      0.755244      5.779611
  H      -0.181111     -0.215988      7.247103
  H      -1.639888      4.084198      5.539223
  H      -0.903809      2.574049      4.929385
  H      -2.181504      3.112033      7.661946
  H      -0.462464      2.710670      7.374094
  H      -4.060038      0.809838      9.693981
  H      -3.627411      2.348168      8.968623
  H      -2.445829     -0.443749      8.386160
  H      -1.640652      0.878725      9.277723
  C      -1.963471      3.069862     -0.829511
  C      -3.301074      2.391602     -0.655404
  O      -4.232469      2.683077     -1.403704
  C      -3.516028      1.368722      0.450814
  C      -4.811018      0.853799      0.576154
  C      -5.152913     -0.109237      1.538723
  O      -6.411527     -0.591166      1.575782
  C      -4.156499     -0.544137      2.456464
  C      -4.532030     -1.485263      3.526397
  O      -5.606980     -2.108251      3.490659
  C      -3.593122     -1.810237      4.695611
  C      -2.853082     -0.043830      2.320614
  C      -2.515065      0.883243      1.339031
  O      -1.225124      1.335961      1.220746
  C      -8.490416      9.553540      4.088647
  C      -8.680446      8.142116      3.613317
  O      -9.725574      7.834564      2.986499
  C      -7.659394      7.136334      3.910482
  C      -6.433788      7.459420      4.531642
  C      -5.523032      6.474065      4.870037
  O      -4.318230      6.712155      5.491520
  C      -5.832383      5.130795      4.628089
  C      -4.964252      4.058010      5.209358
  O      -5.209475      3.646543      6.337636
  C      -3.787410      3.530793      4.358968
  C      -7.014497      4.792326      3.993695
  C      -7.930509      5.783085      3.610886
  O      -9.081465      5.421644      3.018332
  C     -11.798460      4.831923      5.102308
  C     -10.639961      5.453353      5.868085
  O     -10.580602      6.674050      6.013154
  C      -9.577859      4.574812      6.476304
  C      -8.882345      5.127731      7.567330
  C      -7.940554      4.397631      8.287499
  O      -7.327159      4.994633      9.332712
  C      -7.627693      3.058713      7.881708
  C      -6.565462      2.332914      8.592468
  O      -6.054684      2.819241      9.631909
  C      -6.015602      0.978989      8.098252
  C      -8.305627      2.519199      6.768685
  C      -9.261998      3.244886      6.071313
  O      -9.820786      2.603768      4.989264
  H      -1.637152      3.509072      0.126782
  H      -2.046154      3.836704     -1.624526
  H      -1.188364      2.330577     -1.113507
  H      -5.570288      1.214899     -0.118430
  H      -6.418983     -1.300981      2.301457
  H      -4.209671     -2.442373      5.365803
  H      -2.805071     -2.481672      4.289089
  H      -2.073227     -0.403658      2.995535
  H      -0.680377      0.848618      1.877462
  H      -8.415236      9.580552      5.182729
  H      -7.559777      9.981727      3.680411
  H      -9.351526     10.154527      3.775501
  H      -6.210430      8.496275      4.764054
  H      -4.248843      7.660855      5.676915
  H      -4.202557      3.154322      3.437539
  H      -3.207511      4.406191      4.112923
  H      -7.263165      3.752743      3.824976
  H      -9.570029      6.306476      2.847535
  H     -11.530006      4.688182      4.039961
  H     -12.096963      3.861523      5.517845
  H     -12.637431      5.539364      5.115767
  H      -9.110571      6.155087      7.871185
  H      -6.718227      4.284059      9.702087
  H      -6.608081      0.584422      7.270686
  H      -6.106679      0.292528      8.955474
  H      -8.057256      1.523947      6.384944
  H     -10.233844      3.253997      4.407614
  N      -5.429870      0.838812      5.076390
93
Coordinates from ORCA-job orca E -6659.971315658022
  N      -3.012729     -0.728297      5.426785
  Mo     -3.974779      0.919786      5.803906
  N      -4.651786      0.987551      7.684333
  C      -3.708136      1.255471      8.755358
  C      -2.357112      0.655491      8.439669
  N      -1.876719      1.094739      7.140418
  C      -0.936658      0.183428      6.515034
  C      -1.605617     -0.990039      5.788991
  C      -1.545847      2.513284      7.010562
  C      -1.776959      2.971904      5.561758
  N      -3.074494      2.560316      5.052483
  H      -1.024619     -1.185714      4.858685
  H      -1.530129     -1.929822      6.394554
  H      -0.370036      0.757365      5.775316
  H      -0.204016     -0.208226      7.246443
  H      -1.723710      4.068319      5.533817
  H      -0.962829      2.591523      4.928763
  H      -2.233220      3.095813      7.638666
  H      -0.511291      2.728488      7.351962
  H      -4.072336      0.803047      9.698234
  H      -3.640891      2.351753      8.956151
  H      -2.460909     -0.445940      8.389680
  H      -1.652805      0.887225      9.268673
  C      -1.852071      3.080228     -0.791606
  C      -3.194730      2.388832     -0.641531
  O      -4.116209      2.676793     -1.395498
  C      -3.426087      1.367318      0.447065
  C      -4.722606      0.848773      0.548199
  C      -5.079036     -0.114550      1.492445
  O      -6.337149     -0.597332      1.501577
  C      -4.098292     -0.547645      2.417965
  C      -4.491567     -1.491222      3.469519
  O      -5.566275     -2.119248      3.413505
  C      -3.579148     -1.828807      4.649434
  C      -2.792047     -0.050431      2.305213
  C      -2.438844      0.879184      1.340758
  O      -1.146940      1.330696      1.242081
  C      -8.506432      9.565153      4.024040
  C      -8.711852      8.145370      3.571477
  O      -9.762057      7.838058      2.953320
  C      -7.696353      7.130841      3.874587
  C      -6.459496      7.457173      4.479069
  C      -5.553955      6.462973      4.823428
  O      -4.333218      6.715057      5.418596
  C      -5.880985      5.105157      4.604786
  C      -5.014763      4.029559      5.186615
  O      -5.237499      3.636079      6.307310
  C      -3.855711      3.495681      4.331945
  C      -7.072557      4.766308      3.981847
  C      -7.982400      5.766389      3.594326
  O      -9.140676      5.406546      3.012301
  C     -11.806863      4.895069      5.247808
  C     -10.625366      5.498009      5.976886
  O     -10.526060      6.718694      6.097502
  C      -9.570136      4.600601      6.560656
  C      -8.842761      5.148088      7.616295
  C      -7.904182      4.404612      8.311472
  O      -7.262007      4.996549      9.326303
  C      -7.625920      3.059766      7.909963
  C      -6.564992      2.321842      8.597598
  O      -6.026867      2.814172      9.606540
  C      -6.039162      0.963782      8.105279
  C      -8.335786      2.524613      6.831940
  C      -9.291562      3.261672      6.163404
  O      -9.888055      2.621812      5.117113
  H      -1.540319      3.527339      0.157633
  H      -1.922042      3.838321     -1.576827
  H      -1.070654      2.352074     -1.059878
  H      -5.471733      1.209005     -0.151534
  H      -6.359472     -1.305685      2.215397
  H      -4.204089     -2.477075      5.301505
  H      -2.790138     -2.496293      4.241235
  H      -2.021982     -0.412956      2.983925
  H      -0.609470      0.836472      1.895909
  H      -8.426564      9.608995      5.117361
  H      -7.573565      9.977184      3.602338
  H      -9.362311     10.171669      3.706907
  H      -6.219746      8.507666      4.690347
  H      -4.248550      7.682448      5.580304
  H      -4.285839      3.115044      3.409096
  H      -3.275650      4.377803      4.068084
  H      -7.334018      3.718498      3.826523
  H      -9.618774      6.303329      2.833254
  H     -11.561216      4.743368      4.180931
  H     -12.116416      3.928895      5.679135
  H     -12.627924      5.620076      5.277436
  H      -9.044490      6.180757      7.915652
  H      -6.658351      4.280970      9.678674
  H      -6.642173      0.569246      7.282614
  H      -6.130267      0.282921      8.970813
  H      -8.115486      1.523874      6.453638
  H     -10.303740      3.275475      4.548257
  N      -5.498175      0.797277      5.090642
93
Coordinates from ORCA-job orca E -6659.971012170665
  N      -2.980462     -0.726211      5.434334
  Mo     -3.968287      0.914449      5.828654
  N      -4.632601      0.978841      7.696806
  C      -3.683114      1.253195      8.771659
  C      -2.327048      0.661881      8.459977
  N      -1.857162      1.100604      7.155976
  C      -0.911774      0.193631      6.536798
  C      -1.576080     -0.983574      5.810906
  C      -1.530415      2.515411      7.021536
  C      -1.773842      2.969442      5.585159
  N      -3.072596      2.547851      5.079621
  H      -0.990620     -1.177819      4.884936
  H      -1.499185     -1.921436      6.415599
  H      -0.348695      0.768238      5.795175
  H      -0.175862     -0.192168      7.270566
  H      -1.722108      4.053871      5.563589
  H      -0.963286      2.607503      4.958454
  H      -2.211058      3.084736      7.648808
  H      -0.492730      2.744009      7.353591
  H      -4.040452      0.803719      9.714589
  H      -3.619838      2.348162      8.963355
  H      -2.424917     -0.436718      8.415822
  H      -1.618808      0.900136      9.287672
  C      -1.987033      3.089224     -0.791077
  C      -3.316007      2.413241     -0.623454
  O      -4.259531      2.683762     -1.364121
  C      -3.508413      1.392980      0.465333
  C      -4.796752      0.866050      0.586990
  C      -5.117333     -0.107592      1.535610
  O      -6.368260     -0.598780      1.562309
  C      -4.108454     -0.542566      2.447208
  C      -4.469933     -1.498031      3.502953
  O      -5.534658     -2.127271      3.459710
  C      -3.532536     -1.836508      4.667871
  C      -2.809170     -0.034575      2.312625
  C      -2.491302      0.905576      1.342573
  O      -1.205558      1.366952      1.219010
  C      -8.475587      9.581791      4.027951
  C      -8.678074      8.170240      3.561655
  O      -9.721917      7.877185      2.930909
  C      -7.667805      7.147695      3.869807
  C      -6.433335      7.461472      4.481496
  C      -5.535149      6.459592      4.833311
  O      -4.316331      6.705240      5.432215
  C      -5.867240      5.102530      4.618166
  C      -5.009799      4.023820      5.203740
  O      -5.226751      3.642574      6.315684
  C      -3.852229      3.486347      4.346338
  C      -7.056850      4.774926      3.987411
  C      -7.955809      5.783992      3.589130
  O      -9.106211      5.434512      2.994711
  C     -11.788257      4.921144      5.136997
  C     -10.617426      5.487509      5.909631
  O     -10.526876      6.681318      6.071869
  C      -9.570276      4.577909      6.510667
  C      -8.858395      5.099439      7.600442
  C      -7.924380      4.348260      8.315322
  O      -7.293272      4.920787      9.356691
  C      -7.633026      3.020475      7.900436
  C      -6.573288      2.282309      8.608205
  O      -6.045514      2.764373      9.638913
  C      -6.029325      0.933340      8.108801
  C      -8.329279      2.507902      6.789958
  C      -9.280714      3.254168      6.100130
  O      -9.860649      2.636691      5.021060
  H      -1.651201      3.534166      0.138176
  H      -2.087932      3.822206     -1.573037
  H      -1.207418      2.379165     -1.056249
  H      -5.569465      1.226887     -0.099658
  H      -6.366064     -1.316521      2.275310
  H      -4.136901     -2.501744      5.329584
  H      -2.734373     -2.492680      4.238399
  H      -2.015837     -0.397135      2.978183
  H      -0.639519      0.871372      1.859794
  H      -8.413875      9.613565      5.115590
  H      -7.538383      9.988226      3.625195
  H      -9.321818     10.198794      3.706158
  H      -6.188972      8.510464      4.691857
  H      -4.230542      7.671799      5.589633
  H      -4.283047      3.092846      3.402221
  H      -3.260229      4.391765      4.072283
  H      -7.324220      3.729317      3.832516
  H      -9.576176      6.337401      2.806778
  H     -11.510456      4.801073      4.081465
  H     -12.111624      3.956373      5.532866
  H     -12.618537      5.640013      5.162278
  H      -9.068625      6.118892      7.910493
  H      -6.683464      4.209231      9.712608
  H      -6.624868      0.540702      7.285691
  H      -6.116194      0.241588      8.963393
  H      -8.099384      1.522604      6.395648
  H     -10.269110      3.295628      4.434223
  N      -5.491580      0.792631      5.120975
93
Coordinates from ORCA-job orca E -6659.972281303624
  N      -2.998625     -0.728156      5.406489
  Mo     -3.998180      0.922816      5.814399
  N      -4.643229      0.979058      7.677019
  C      -3.684591      1.246863      8.744033
  C      -2.328285      0.668918      8.418054
  N      -1.880232      1.110637      7.105127
  C      -0.934611      0.206303      6.484368
  C      -1.603356     -0.975640      5.776216
  C      -1.553588      2.527986      6.976458
  C      -1.809768      2.995365      5.554883
  N      -3.109699      2.569106      5.074192
  H      -1.029513     -1.170556      4.854350
  H      -1.522317     -1.904313      6.377775
  H      -0.382086      0.778542      5.732849
  H      -0.191363     -0.170432      7.214527
  H      -1.753220      4.082309      5.547637
  H      -1.008989      2.645977      4.909162
  H      -2.222556      3.090451      7.620149
  H      -0.513337      2.753463      7.291505
  H      -4.028028      0.785263      9.674343
  H      -3.629189      2.333454      8.943100
  H      -2.417805     -0.428583      8.376128
  H      -1.609431      0.915063      9.235469
  C      -1.847875      3.035101     -0.745176
  C      -3.203180      2.372693     -0.587016
  O      -4.137165      2.684694     -1.329485
  C      -3.427025      1.337655      0.486375
  C      -4.729674      0.837319      0.595353
  C      -5.079193     -0.129219      1.530937
  O      -6.343688     -0.576830      1.543539
  C      -4.083600     -0.588770      2.443478
  C      -4.474991     -1.514966      3.484614
  O      -5.563583     -2.092033      3.426529
  C      -3.560680     -1.835986      4.659753
  C      -2.768837     -0.116184      2.317855
  C      -2.424321      0.821497      1.360985
  O      -1.124807      1.259901      1.244726
  C      -8.519834      9.574580      4.041514
  C      -8.729835      8.156576      3.595467
  O      -9.777571      7.851849      2.980217
  C      -7.713096      7.151163      3.887275
  C      -6.472617      7.466718      4.489481
  C      -5.566181      6.477430      4.823834
  O      -4.347211      6.728308      5.420544
  C      -5.893770      5.125492      4.599430
  C      -5.031958      4.047930      5.170403
  O      -5.244679      3.644928      6.274286
  C      -3.881603      3.518583      4.322290
  C      -7.091283      4.798760      3.974783
  C      -7.998383      5.796838      3.597719
  O      -9.155554      5.449027      3.011071
  C     -11.800505      4.936225      5.205103
  C     -10.624305      5.504275      5.966104
  O     -10.521628      6.698359      6.119029
  C      -9.569042      4.597931      6.545316
  C      -8.845907      5.116058      7.626845
  C      -7.908107      4.361120      8.330007
  O      -7.271498      4.923337      9.372578
  C      -7.622105      3.035783      7.908203
  C      -6.562062      2.297574      8.604725
  O      -6.024362      2.779363      9.628958
  C      -6.034446      0.941246      8.110595
  C      -8.327959      2.528255      6.802675
  C      -9.283710      3.277693      6.125333
  O      -9.870690      2.664978      5.048463
  H      -1.514925      3.466283      0.207830
  H      -1.922116      3.804043     -1.522943
  H      -1.073559      2.297358     -1.032329
  H      -5.491635      1.222348     -0.089415
  H      -6.364864     -1.278187      2.250173
  H      -4.190513     -2.468219      5.305622
  H      -2.772040     -2.496532      4.266142
  H      -1.983860     -0.496046      2.979938
  H      -0.569355      0.758414      1.877814
  H      -8.434747      9.622530      5.129903
  H      -7.591818      9.978575      3.612489
  H      -9.373640     10.181604      3.728391
  H      -6.230080      8.504786      4.708840
  H      -4.274967      7.678894      5.590817
  H      -4.296292      3.109676      3.360718
  H      -3.298157      4.450941      4.040572
  H      -7.358707      3.758604      3.810434
  H      -9.627346      6.343284      2.839246
  H     -11.537500      4.819782      4.151266
  H     -12.116106      3.970768      5.596687
  H     -12.627667      5.649865      5.245047
  H      -9.054479      6.130069      7.946639
  H      -6.661885      4.204110      9.728951
  H      -6.638038      0.545449      7.292681
  H      -6.114979      0.255401      8.975266
  H      -8.102527      1.546848      6.400260
  H     -10.269926      3.328748      4.452908
  N      -5.497209      0.777833      5.094248
93
Coordinates from ORCA-job orca E -6659.972615902697
  N      -3.011451     -0.733337      5.408003
  Mo     -4.004173      0.933610      5.824366
  N      -4.632430      0.973361      7.682557
  C      -3.664843      1.234512      8.737893
  C      -2.309883      0.661986      8.395905
  N      -1.879203      1.105447      7.078155
  C      -0.938967      0.200950      6.451951
  C      -1.623899     -0.983330      5.763751
  C      -1.540910      2.518966      6.956687
  C      -1.807286      3.002132      5.551501
  N      -3.113917      2.581603      5.102893
  H      -1.064063     -1.186298      4.840954
  H      -1.544639     -1.905232      6.364474
  H      -0.393747      0.768328      5.688608
  H      -0.188040     -0.170044      7.175684
  H      -1.734740      4.090228      5.558977
  H      -1.022996      2.658522      4.881476
  H      -2.192644      3.079362      7.619615
  H      -0.494822      2.732587      7.251755
  H      -3.996783      0.768057      9.661807
  H      -3.611207      2.312090      8.940097
  H      -2.397775     -0.432488      8.353316
  H      -1.580246      0.910034      9.202430
  C      -1.866478      3.019408     -0.688710
  C      -3.225142      2.418272     -0.534426
  O      -4.161972      2.747532     -1.273678
  C      -3.449107      1.383116      0.524042
  C      -4.756943      0.901492      0.631909
  C      -5.109614     -0.077841      1.557930
  O      -6.382754     -0.505861      1.572706
  C      -4.108882     -0.570922      2.461913
  C      -4.506666     -1.515380      3.494068
  O      -5.614128     -2.073255      3.426813
  C      -3.590065     -1.839339      4.669485
  C      -2.786867     -0.106631      2.334222
  C      -2.442023      0.842538      1.387967
  O      -1.138410      1.266949      1.270467
  C      -8.497714      9.603318      4.010312
  C      -8.711335      8.177366      3.581800
  O      -9.755334      7.867049      2.970057
  C      -7.702827      7.171313      3.888244
  C      -6.463875      7.485505      4.492788
  C      -5.561768      6.495802      4.833912
  O      -4.344880      6.752131      5.432993
  C      -5.890207      5.139708      4.614660
  C      -5.027557      4.063722      5.183182
  O      -5.244635      3.642463      6.279239
  C      -3.879839      3.533053      4.354717
  C      -7.090356      4.812323      3.989564
  C      -7.993630      5.811020      3.608901
  O      -9.153488      5.462120      3.023315
  C     -11.790785      4.852010      5.174298
  C     -10.614963      5.462002      5.906273
  O     -10.512691      6.684392      6.011848
  C      -9.559966      4.563812      6.508558
  C      -8.840285      5.112081      7.579370
  C      -7.901173      4.366501      8.299523
  O      -7.273048      4.951049      9.337822
  C      -7.605672      3.022824      7.904167
  C      -6.544689      2.301890      8.606038
  O      -6.003642      2.803436      9.615926
  C      -6.019458      0.934627      8.130230
  C      -8.307863      2.486768      6.808731
  C      -9.267535      3.223754      6.117675
  O      -9.849338      2.579654      5.054495
  H      -1.496024      3.433607      0.260423
  H      -1.938439      3.775413     -1.459015
  H      -1.131066      2.269677     -0.976410
  H      -5.523264      1.306771     -0.043900
  H      -6.404930     -1.218451      2.273062
  H      -4.231585     -2.459917      5.311491
  H      -2.800605     -2.498853      4.279057
  H      -1.997234     -0.505327      2.987531
  H      -0.579680      0.759484      1.892847
  H      -8.417630      9.667040      5.097942
  H      -7.568483      9.998118      3.577863
  H      -9.346570     10.208992      3.686937
  H      -6.217455      8.523551      4.707313
  H      -4.277546      7.699982      5.600432
  H      -4.279338      3.118645      3.403413
  H      -3.308779      4.457949      4.071234
  H      -7.362504      3.770108      3.827581
  H      -9.620186      6.358501      2.847256
  H     -11.539493      4.688055      4.112343
  H     -12.096578      3.890551      5.612150
  H     -12.613755      5.577504      5.194802
  H      -9.055265      6.139365      7.880226
  H      -6.663444      4.226226      9.718211
  H      -6.628365      0.526061      7.313913
  H      -6.090639      0.253572      9.009515
  H      -8.076286      1.492462      6.424776
  H     -10.247067      3.233052      4.437115
  N      -5.490983      0.781421      5.076835
93
Coordinates from ORCA-job orca E -6659.974486804796
  N      -3.033062     -0.738591      5.406271
  Mo     -4.017687      0.934100      5.827904
  N      -4.641329      0.956135      7.683694
  C      -3.666960      1.215125      8.734050
  C      -2.315193      0.647791      8.382601
  N      -1.892674      1.097190      7.066804
  C      -0.954918      0.198944      6.429330
  C      -1.647804     -0.983364      5.746914
  C      -1.548851      2.512232      6.954543
  C      -1.823646      3.005157      5.551178
  N      -3.136818      2.583737      5.118734
  H      -1.097169     -1.183305      4.820696
  H      -1.565437     -1.904198      6.342250
  H      -0.414138      0.769815      5.663947
  H      -0.198105     -0.172570      7.146233
  H      -1.743118      4.102768      5.559931
  H      -1.047310      2.657624      4.861040
  H      -2.193597      3.068286      7.633189
  H      -0.498025      2.718791      7.240420
  H      -3.993110      0.738727      9.659006
  H      -3.613478      2.291110      8.944920
  H      -2.400995     -0.445280      8.332654
  H      -1.580734      0.892604      9.182819
  C      -1.787839      3.009073     -0.693724
  C      -3.156611      2.432922     -0.533614
  O      -4.082582      2.787045     -1.268596
  C      -3.401775      1.398490      0.521708
  C      -4.713295      0.945802      0.631943
  C      -5.087252     -0.033572      1.555504
  O      -6.364490     -0.438245      1.573373
  C      -4.104523     -0.555214      2.454582
  C      -4.523947     -1.511270      3.486286
  O      -5.646302     -2.059653      3.417617
  C      -3.619903     -1.843888      4.667325
  C      -2.777289     -0.112767      2.323408
  C      -2.412711      0.833836      1.379755
  O      -1.107467      1.226624      1.260576
  C      -8.551020      9.578194      3.939602
  C      -8.743796      8.147528      3.531617
  O      -9.774770      7.818459      2.916187
  C      -7.733640      7.151090      3.861967
  C      -6.506936      7.478104      4.477797
  C      -5.602240      6.495596      4.835720
  O      -4.398318      6.761438      5.447865
  C      -5.916907      5.136102      4.619068
  C      -5.046973      4.065533      5.194828
  O      -5.267073      3.627991      6.296131
  C      -3.901222      3.540103      4.376266
  C      -7.107651      4.794985      3.986054
  C      -8.014496      5.785126      3.592687
  O      -9.167781      5.423542      3.002590
  C     -11.767775      4.883873      5.231369
  C     -10.583486      5.487057      5.953552
  O     -10.473372      6.696847      6.072550
  C      -9.529850      4.586530      6.540327
  C      -8.802847      5.123717      7.608163
  C      -7.866813      4.371584      8.321388
  O      -7.235749      4.944590      9.362843
  C      -7.584675      3.029402      7.921649
  C      -6.532069      2.293080      8.622691
  O      -5.985634      2.782381      9.634744
  C      -6.023292      0.925486      8.145097
  C      -8.290722      2.508515      6.823218
  C      -9.247571      3.254031      6.138852
  O      -9.838816      2.621400      5.077620
  H      -1.409938      3.406310      0.256093
  H      -1.842055      3.779022     -1.462266
  H      -1.072018      2.244129     -0.988275
  H      -5.466134      1.368953     -0.039823
  H      -6.398404     -1.158083      2.272775
  H      -4.274087     -2.461040      5.308465
  H      -2.825697     -2.506351      4.282066
  H      -2.001652     -0.533774      2.971522
  H      -0.565171      0.712564      1.878810
  H      -8.477966      9.653435      5.025873
  H      -7.629398      9.977713      3.512320
  H      -9.401510     10.171060      3.598803
  H      -6.271839      8.518907      4.688014
  H      -4.340926      7.710387      5.610814
  H      -4.296485      3.129258      3.433940
  H      -3.338138      4.456157      4.095570
  H      -7.369930      3.747133      3.828607
  H      -9.637905      6.313735      2.820460
  H     -11.529866      4.729781      4.172135
  H     -12.073265      3.924282      5.659273
  H     -12.584248      5.602259      5.266695
  H      -9.011112      6.146320      7.915720
  H      -6.633806      4.212290      9.743962
  H      -6.640349      0.520902      7.334014
  H      -6.093639      0.250397      9.026650
  H      -8.067303      1.518079      6.435060
  H     -10.235150      3.278310      4.467960
  N      -5.505828      0.779949      5.058196
93
Coordinates from ORCA-job orca E -6659.974839822529
  N      -3.038786     -0.728994      5.413667
  Mo     -3.999332      0.947086      5.838016
  N      -4.622600      0.958426      7.698465
  C      -3.644841      1.217912      8.748068
  C      -2.294409      0.645927      8.388420
  N      -1.872112      1.097171      7.073648
  C      -0.941023      0.197761      6.423110
  C      -1.651950     -0.985447      5.742531
  C      -1.512487      2.506298      6.964237
  C      -1.787779      2.999930      5.559959
  N      -3.114073      2.582905      5.143212
  H      -1.103147     -1.192459      4.806492
  H      -1.578994     -1.911487      6.339230
  H      -0.397976      0.769659      5.651457
  H      -0.180482     -0.176265      7.135267
  H      -1.689501      4.099760      5.564650
  H      -1.020204      2.641784      4.856506
  H      -2.148943      3.063940      7.652280
  H      -0.456235      2.706263      7.240132
  H      -3.974574      0.744133      9.685529
  H      -3.581800      2.296513      8.958214
  H      -2.386853     -0.445114      8.332837
  H      -1.555455      0.884831      9.184756
  C      -1.866904      3.072445     -0.690159
  C      -3.235618      2.435412     -0.524279
  O      -4.165995      2.768957     -1.256513
  C      -3.471210      1.392629      0.533661
  C      -4.777384      0.933259      0.652336
  C      -5.138654     -0.031138      1.579143
  O      -6.410311     -0.440879      1.604908
  C      -4.149499     -0.537163      2.474077
  C      -4.554721     -1.491079      3.513455
  O      -5.669836     -2.036128      3.455469
  C      -3.632584     -1.834253      4.685719
  C      -2.828784     -0.089935      2.334601
  C      -2.475804      0.844329      1.387179
  O      -1.176400      1.240952      1.260195
  C      -8.504990      9.613706      3.919405
  C      -8.693472      8.181166      3.511712
  O      -9.718440      7.853961      2.888396
  C      -7.694595      7.171091      3.866029
  C      -6.473794      7.497715      4.490054
  C      -5.578731      6.506414      4.865683
  O      -4.377502      6.772448      5.481370
  C      -5.897044      5.140797      4.658117
  C      -5.028180      4.072952      5.237162
  O      -5.257254      3.635764      6.335611
  C      -3.870347      3.543076      4.417872
  C      -7.085840      4.794642      4.024172
  C      -7.983447      5.791683      3.612739
  O      -9.132898      5.424574      3.018035
  C     -11.765619      4.822868      5.140011
  C     -10.589443      5.439801      5.871019
  O     -10.490757      6.656077      5.981234
  C      -9.541500      4.539615      6.495067
  C      -8.824918      5.093578      7.570774
  C      -7.883329      4.356082      8.302090
  O      -7.260159      4.949198      9.344554
  C      -7.585852      3.007359      7.917492
  C      -6.528232      2.283629      8.630872
  O      -5.986542      2.781786      9.645926
  C      -6.006621      0.919141      8.154088
  C      -8.282284      2.469909      6.811923
  C      -9.245460      3.201616      6.109390
  O      -9.829006      2.550387      5.046826
  H      -1.516306      3.481109      0.265484
  H      -1.928610      3.865765     -1.457788
  H      -1.115650      2.319090     -0.997768
  H      -5.534989      1.345588     -0.015378
  H      -6.433206     -1.148350      2.307553
  H      -4.272879     -2.456686      5.342178
  H      -2.831511     -2.494570      4.282905
  H      -2.048221     -0.496764      2.979935
  H      -0.628748      0.737651      1.876538
  H      -8.454355      9.688030      5.005389
  H      -7.576744     10.010125      3.510374
  H      -9.345775     10.211843      3.562226
  H      -6.234411      8.546985      4.690625
  H      -4.312182      7.734160      5.631282
  H      -4.261459      3.136935      3.479445
  H      -3.296655      4.447272      4.148306
  H      -7.351689      3.741201      3.875455
  H      -9.596489      6.321421      2.819139
  H     -11.507324      4.635549      4.078084
  H     -12.081906      3.872189      5.594113
  H     -12.583341      5.555859      5.139268
  H      -9.042843      6.122714      7.864374
  H      -6.651874      4.225202      9.736138
  H      -6.620225      0.516129      7.341352
  H      -6.075740      0.240118      9.031164
  H      -8.047135      1.475033      6.434160
  H     -10.241380      3.192819      4.435836
  N      -5.484295      0.800988      5.052652
93
Coordinates from ORCA-job orca E -6659.975684488181
  N      -3.027472     -0.732549      5.421161
  Mo     -3.977052      0.944976      5.829394
  N      -4.630056      0.958414      7.688399
  C      -3.675843      1.218106      8.749769
  C      -2.325500      0.632091      8.410232
  N      -1.877541      1.080643      7.107552
  C      -0.940406      0.174900      6.463182
  C      -1.643353     -1.009816      5.772180
  C      -1.520483      2.493107      7.003024
  C      -1.764619      2.983274      5.578672
  N      -3.087030      2.578844      5.140112
  H      -1.068789     -1.236017      4.836219
  H      -1.590459     -1.944810      6.384456
  H      -0.381342      0.746912      5.702774
  H      -0.194760     -0.208121      7.182708
  H      -1.660574      4.096493      5.567879
  H      -0.982250      2.591459      4.880963
  H      -2.174473      3.066190      7.683574
  H      -0.471280      2.678665      7.301063
  H      -4.022166      0.749753      9.694495
  H      -3.612734      2.303578      8.960405
  H      -2.420574     -0.459163      8.347045
  H      -1.603058      0.860143      9.213376
  C      -1.891422      3.125420     -0.696878
  C      -3.256287      2.479912     -0.537066
  O      -4.188417      2.792086     -1.274034
  C      -3.487859      1.428834      0.520129
  C      -4.794807      0.960486      0.635109
  C      -5.152607     -0.007684      1.559594
  O      -6.426127     -0.429223      1.583257
  C      -4.159817     -0.514621      2.456294
  C      -4.557837     -1.478676      3.498407
  O      -5.667862     -2.015815      3.436102
  C      -3.630445     -1.835240      4.677931
  C      -2.839230     -0.061899      2.321927
  C      -2.489303      0.878915      1.374528
  O      -1.189495      1.278442      1.247530
  C      -8.507908      9.589308      3.871228
  C      -8.690416      8.145986      3.475941
  O      -9.723826      7.794080      2.868903
  C      -7.689196      7.141278      3.842180
  C      -6.475674      7.484596      4.472074
  C      -5.576132      6.503568      4.857537
  O      -4.384351      6.776108      5.484137
  C      -5.882161      5.141311      4.646448
  C      -5.007189      4.078746      5.234165
  O      -5.252541      3.640696      6.345508
  C      -3.832040      3.549893      4.404792
  C      -7.065044      4.776917      4.012117
  C      -7.970617      5.758193      3.593969
  O      -9.114606      5.370993      2.998492
  C     -11.753858      4.828150      5.181775
  C     -10.567102      5.442940      5.895688
  O     -10.457023      6.657309      6.007134
  C      -9.534614      4.534997      6.522660
  C      -8.806305      5.095509      7.581850
  C      -7.862012      4.369052      8.293805
  O      -7.226327      4.970936      9.319030
  C      -7.578936      3.019665      7.909715
  C      -6.522817      2.292839      8.612886
  O      -5.976340      2.787464      9.621259
  C      -6.011343      0.933530      8.131128
  C      -8.286574      2.476293      6.819706
  C      -9.254111      3.198095      6.137010
  O      -9.856874      2.536963      5.096034
  H      -1.537892      3.538955      0.257009
  H      -1.959101      3.907418     -1.461340
  H      -1.140268      2.380219     -0.998233
  H      -5.555180      1.370184     -0.034455
  H      -6.443185     -1.139481      2.286419
  H      -4.267709     -2.462507      5.339516
  H      -2.825158     -2.499063      4.266683
  H      -2.057679     -0.467205      2.970672
  H      -0.641413      0.755033      1.863489
  H      -8.440964      9.676371      4.972799
  H      -7.583277     10.001958      3.444052
  H      -9.364060     10.168508      3.512644
  H      -6.248133      8.535492      4.672663
  H      -4.319393      7.744620      5.628851
  H      -4.220424      3.137446      3.453597
  H      -3.247765      4.460589      4.141168
  H      -7.318656      3.722733      3.866571
  H      -9.587731      6.253400      2.797859
  H     -11.498042      4.614148      4.119586
  H     -12.091605      3.889085      5.655567
  H     -12.554368      5.578950      5.165577
  H      -9.012491      6.127458      7.871145
  H      -6.624354      4.251140      9.699245
  H      -6.616545      0.542254      7.317692
  H      -6.097372      0.261270      8.998046
  H      -8.061841      1.477874      6.447836
  H     -10.294072      3.162532      4.519207
  N      -5.441518      0.793575      5.038640
93
Coordinates from ORCA-job orca E -6659.975838810663
  N      -3.053577     -0.733514      5.401206
  Mo     -3.997125      0.934822      5.826551
  N      -4.632246      0.953352      7.699521
  C      -3.663560      1.220538      8.757410
  C      -2.316274      0.635073      8.397925
  N      -1.884015      1.083262      7.088285
  C      -0.952905      0.182686      6.428026
  C      -1.666828     -1.004931      5.743858
  C      -1.528394      2.493630      6.977833
  C      -1.784828      2.974072      5.550814
  N      -3.112334      2.559620      5.114250
  H      -1.096529     -1.234374      4.805357
  H      -1.614911     -1.936569      6.359193
  H      -0.403446      0.758006      5.660389
  H      -0.194884     -0.196836      7.138852
  H      -1.686240      4.083838      5.533356
  H      -1.001568      2.584883      4.853546
  H      -2.182156      3.061427      7.660099
  H      -0.476400      2.688283      7.269153
  H      -4.007261      0.751532      9.719478
  H      -3.589746      2.312411      8.968439
  H      -2.416427     -0.457025      8.335547
  H      -1.579384      0.864898      9.190878
  C      -1.839725      3.150469     -0.663167
  C      -3.203382      2.525452     -0.511081
  O      -4.118463      2.867578     -1.247807
  C      -3.452054      1.456725      0.535870
  C      -4.760095      0.973072      0.643392
  C      -5.131848     -0.017595      1.557720
  O      -6.405989     -0.461089      1.574120
  C      -4.153405     -0.521834      2.452380
  C      -4.561687     -1.478217      3.486441
  O      -5.664626     -2.033386      3.423855
  C      -3.648058     -1.832321      4.665852
  C      -2.833820     -0.067279      2.324687
  C      -2.469282      0.892015      1.386030
  O      -1.168873      1.299022      1.262909
  C      -8.516928      9.581281      3.816604
  C      -8.709472      8.131309      3.438712
  O      -9.736087      7.790456      2.811082
  C      -7.716346      7.117219      3.827280
  C      -6.519796      7.449088      4.479751
  C      -5.621115      6.470142      4.876625
  O      -4.442701      6.730881      5.521055
  C      -5.912666      5.122187      4.654467
  C      -5.034818      4.064843      5.247209
  O      -5.263120      3.651688      6.366033
  C      -3.868226      3.522744      4.393655
  C      -7.077795      4.767858      3.999102
  C      -7.982484      5.748976      3.568038
  O      -9.107575      5.375515      2.949316
  C     -11.734406      4.871550      5.206290
  C     -10.547692      5.465701      5.932119
  O     -10.416476      6.683127      6.020536
  C      -9.522635      4.544519      6.562787
  C      -8.782537      5.104319      7.609488
  C      -7.838557      4.373513      8.313795
  O      -7.185558      4.980169      9.318258
  C      -7.571398      3.017518      7.937562
  C      -6.516715      2.285655      8.634587
  O      -5.966702      2.780042      9.637235
  C      -6.012283      0.922761      8.155826
  C      -8.291256      2.471779      6.862629
  C      -9.257686      3.199594      6.185332
  O      -9.873369      2.538077      5.154722
  H      -1.482863      3.541532      0.301780
  H      -1.890928      3.945474     -1.419609
  H      -1.109152      2.396174     -0.975875
  H      -5.509711      1.383660     -0.024286
  H      -6.432567     -1.192579      2.270166
  H      -4.282371     -2.453937      5.322702
  H      -2.843849     -2.493559      4.268098
  H      -2.063349     -0.478186      2.970261
  H      -0.631981      0.749072      1.872355
  H      -8.458541      9.681254      4.918697
  H      -7.583563      9.981772      3.389777
  H      -9.363889     10.166835      3.442786
  H      -6.304191      8.490897      4.686348
  H      -4.385421      7.690554      5.671555
  H      -4.284840      3.109444      3.451328
  H      -3.269599      4.418760      4.116188
  H      -7.313624      3.729203      3.839339
  H      -9.584794      6.253563      2.741488
  H     -11.462939      4.654243      4.145108
  H     -12.091942      3.938567      5.677721
  H     -12.529667      5.636057      5.179848
  H      -8.975073      6.144815      7.888790
  H      -6.582855      4.263037      9.682388
  H      -6.628690      0.523415      7.348134
  H      -6.088285      0.252708      9.032511
  H      -8.077079      1.467211      6.497083
  H     -10.305372      3.167879      4.571567
  N      -5.483578      0.784309      5.053632
93
Coordinates from ORCA-job orca E -6659.977119345459
  N      -3.063668     -0.723517      5.382475
  Mo     -4.018446      0.929843      5.828041
  N      -4.635063      0.959338      7.717714
  C      -3.660986      1.221152      8.767620
  C      -2.312643      0.640812      8.398845
  N      -1.894991      1.089131      7.083597
  C      -0.963288      0.195659      6.416668
  C      -1.673799     -0.989403      5.730424
  C      -1.552355      2.500670      6.967008
  C      -1.814680      2.973840      5.536809
  N      -3.135441      2.555217      5.084012
  H      -1.102002     -1.215229      4.796838
  H      -1.618345     -1.918608      6.345010
  H      -0.421416      0.775322      5.652993
  H      -0.198849     -0.183892      7.120904
  H      -1.734120      4.077256      5.515960
  H      -1.022531      2.590041      4.853626
  H      -2.214640      3.065608      7.642000
  H      -0.502218      2.703214      7.263843
  H      -3.998823      0.750414      9.721236
  H      -3.591088      2.303469      8.983893
  H      -2.411215     -0.451938      8.338340
  H      -1.566901      0.873236      9.184971
  C      -1.781606      3.121813     -0.650260
  C      -3.145537      2.513187     -0.511701
  O      -4.051903      2.888048     -1.251746
  C      -3.404453      1.443967      0.527409
  C      -4.714950      0.965378      0.619028
  C      -5.097793     -0.031576      1.522638
  O      -6.373666     -0.476565      1.522333
  C      -4.127342     -0.535488      2.424083
  C      -4.546042     -1.479656      3.448501
  O      -5.647527     -2.059559      3.374112
  C      -3.647931     -1.820658      4.637520
  C      -2.805113     -0.087569      2.312522
  C      -2.430122      0.870767      1.382322
  O      -1.125721      1.275947      1.271505
  C      -8.508620      9.587294      3.822142
  C      -8.725414      8.135515      3.451168
  O      -9.769404      7.797225      2.840269
  C      -7.732690      7.120618      3.825128
  C      -6.517821      7.460985      4.453636
  C      -5.621463      6.481218      4.844368
  O      -4.422462      6.748648      5.463257
  C      -5.936192      5.123152      4.640872
  C      -5.060297      4.065913      5.239780
  O      -5.275869      3.675502      6.377007
  C      -3.909190      3.507684      4.368972
  C      -7.115039      4.763646      4.003416
  C      -8.016995      5.748312      3.576683
  O      -9.159639      5.369008      2.980038
  C     -11.744399      4.888389      5.234825
  C     -10.556121      5.471193      5.968177
  O     -10.420791      6.681734      6.060370
  C      -9.527868      4.552083      6.588685
  C      -8.783322      5.109362      7.634916
  C      -7.838569      4.376685      8.338653
  O      -7.179089      4.984045      9.339131
  C      -7.576595      3.020724      7.962342
  C      -6.522449      2.286597      8.661771
  O      -5.976051      2.778545      9.671158
  C      -6.017068      0.920311      8.183798
  C      -8.301580      2.474684      6.890117
  C      -9.268296      3.205796      6.211396
  O      -9.888791      2.545157      5.179848
  H      -1.420995      3.493483      0.330884
  H      -1.825783      3.927247     -1.400692
  H      -1.060915      2.361056     -0.975397
  H      -5.458110      1.380581     -0.053645
  H      -6.411199     -1.223984      2.211301
  H      -4.287732     -2.439449      5.281165
  H      -2.843310     -2.477989      4.258838
  H      -2.042051     -0.502142      2.963508
  H      -0.595108      0.715169      1.879229
  H      -8.425335      9.694409      4.928602
  H      -7.572862      9.981275      3.371505
  H      -9.362649     10.174226      3.462587
  H      -6.285358      8.512387      4.644592
  H      -4.347343      7.716105      5.605645
  H      -4.354074      3.094067      3.448379
  H      -3.312452      4.382858      4.072818
  H      -7.366170      3.717409      3.858859
  H      -9.631142      6.251593      2.772203
  H     -11.479389      4.707794      4.182011
  H     -12.093742      3.950213      5.671385
  H     -12.545863      5.632818      5.231584
  H      -8.971988      6.150383      7.913762
  H      -6.576841      4.267691      9.700722
  H      -6.643182      0.512453      7.382559
  H      -6.081221      0.249613      9.064601
  H      -8.090704      1.468351      6.525182
  H     -10.313685      3.180381      4.578143
  N      -5.520954      0.778687      5.087791
93
Coordinates from ORCA-job orca E -6659.978085484276
  N      -3.064407     -0.742196      5.386758
  Mo     -4.031733      0.902772      5.839296
  N      -4.636700      0.951692      7.732174
  C      -3.664611      1.217425      8.785020
  C      -2.313537      0.640446      8.422961
  N      -1.906391      1.079399      7.097095
  C      -0.973246      0.182470      6.433830
  C      -1.675183     -1.002248      5.749707
  C      -1.578051      2.497101      6.967658
  C      -1.850648      2.959549      5.532073
  N      -3.163403      2.527293      5.067621
  H      -1.099594     -1.227151      4.827929
  H      -1.618229     -1.924727      6.366532
  H      -0.437352      0.760525      5.670978
  H      -0.206524     -0.194069      7.136849
  H      -1.790773      4.059386      5.505557
  H      -1.051522      2.585150      4.861880
  H      -2.245953      3.061273      7.636016
  H      -0.529910      2.713042      7.267627
  H      -3.997176      0.745395      9.731590
  H      -3.606106      2.299657      9.000688
  H      -2.403990     -0.459774      8.377611
  H      -1.567009      0.886684      9.207822
  C      -1.755838      3.172988     -0.664816
  C      -3.129145      2.524876     -0.519300
  O      -4.044687      2.882016     -1.253683
  C      -3.383969      1.457062      0.517932
  C      -4.694479      0.989707      0.612233
  C      -5.075462     -0.012159      1.513755
  O      -6.349722     -0.437790      1.513946
  C      -4.104098     -0.534441      2.411689
  C      -4.526483     -1.489295      3.435304
  O      -5.627167     -2.067150      3.358848
  C      -3.638674     -1.837166      4.629436
  C      -2.780216     -0.093555      2.296130
  C      -2.405989      0.873404      1.366896
  O      -1.099802      1.270690      1.251639
  C      -8.510556      9.563002      3.813409
  C      -8.733711      8.121240      3.439158
  O      -9.778303      7.795117      2.823592
  C      -7.740827      7.107948      3.806538
  C      -6.521025      7.445343      4.428800
  C      -5.624617      6.467044      4.815152
  O      -4.419023      6.730908      5.425906
  C      -5.947516      5.109735      4.617538
  C      -5.073485      4.051504      5.225057
  O      -5.265237      3.678105      6.374908
  C      -3.948622      3.479898      4.349817
  C      -7.128591      4.754771      3.982817
  C      -8.029022      5.743045      3.557152
  O      -9.177946      5.369261      2.967673
  C     -11.751998      4.909774      5.278636
  C     -10.554067      5.489154      6.000365
  O     -10.402766      6.704908      6.064632
  C      -9.518069      4.573910      6.602020
  C      -8.762991      5.129648      7.637485
  C      -7.819428      4.389493      8.339688
  O      -7.152274      4.992188      9.335994
  C      -7.568093      3.031421      7.966314
  C      -6.516455      2.290730      8.667660
  O      -5.969833      2.780841      9.679290
  C      -6.016598      0.915312      8.199967
  C      -8.302042      2.487623      6.901884
  C      -9.268553      3.224526      6.227536
  O      -9.900130      2.566270      5.203534
  H      -1.416641      3.566495      0.285236
  H      -1.807091      3.964673     -1.414657
  H      -0.998705      2.433508     -0.966916
  H      -5.439325      1.419667     -0.056636
  H      -6.388860     -1.193419      2.199287
  H      -4.282547     -2.457632      5.264526
  H      -2.836018     -2.495260      4.257266
  H      -2.016097     -0.525127      2.942212
  H      -0.566818      0.705888      1.852635
  H      -8.425234      9.662212      4.911082
  H      -7.575232      9.948362      3.367916
  H      -9.361304     10.157773      3.457839
  H      -6.283767      8.494383      4.616155
  H      -4.343056      7.689224      5.574855
  H      -4.411308      3.066210      3.443893
  H      -3.358851      4.347729      4.036204
  H      -7.385767      3.708277      3.843867
  H      -9.648734      6.254456      2.761004
  H     -11.499275      4.736534      4.223796
  H     -12.096095      3.970756      5.713946
  H     -12.555415      5.651216      5.288128
  H      -8.944781      6.171135      7.915675
  H      -6.552232      4.271491      9.698505
  H      -6.644434      0.497530      7.401612
  H      -6.076166      0.251505      9.086858
  H      -8.099105      1.478836      6.539329
  H     -10.316640      3.207723      4.591087
  N      -5.540400      0.741234      5.128628
93
Coordinates from ORCA-job orca E -6659.978125374673
  N      -3.049088     -0.756422      5.391593
  Mo     -4.036128      0.881167      5.850195
  N      -4.635703      0.943158      7.744064
  C      -3.670621      1.208028      8.797593
  C      -2.314905      0.636570      8.450730
  N      -1.910282      1.068108      7.118383
  C      -0.972774      0.167001      6.463199
  C      -1.661163     -1.016211      5.775020
  C      -1.592098      2.492921      6.977240
  C      -1.871599      2.947973      5.540690
  N      -3.177084      2.507115      5.066162
  H      -1.074868     -1.239371      4.865036
  H      -1.603912     -1.936726      6.393543
  H      -0.436231      0.744125      5.706390
  H      -0.210138     -0.209710      7.169586
  H      -1.825711      4.044535      5.508439
  H      -1.068945      2.580093      4.883858
  H      -2.261783      3.055676      7.639536
  H      -0.546251      2.717766      7.279423
  H      -4.000144      0.738476      9.728107
  H      -3.624120      2.284696      9.011493
  H      -2.395257     -0.467940      8.417111
  H      -1.572537      0.894375      9.236974
  C      -1.813581      3.176313     -0.660138
  C      -3.169695      2.555772     -0.512139
  O      -4.089501      2.927610     -1.237742
  C      -3.405237      1.484235      0.519036
  C      -4.708912      1.003804      0.617477
  C      -5.072342     -0.003503      1.515579
  O      -6.338279     -0.440526      1.517729
  C      -4.092133     -0.513993      2.406353
  C      -4.503460     -1.497990      3.429746
  O      -5.597272     -2.092743      3.353849
  C      -3.613378     -1.858171      4.620882
  C      -2.771849     -0.047040      2.286449
  C      -2.413953      0.920622      1.359405
  O      -1.110543      1.341934      1.240313
  C      -8.492406      9.556914      3.809019
  C      -8.707849      8.134355      3.409285
  O      -9.744710      7.824704      2.779863
  C      -7.722058      7.117254      3.777980
  C      -6.500835      7.447142      4.402582
  C      -5.612132      6.462675      4.793777
  O      -4.403934      6.718344      5.405022
  C      -5.948843      5.104623      4.603496
  C      -5.080517      4.042660      5.220640
  O      -5.260179      3.683268      6.370630
  C      -3.965136      3.464766      4.338563
  C      -7.131684      4.757371      3.968220
  C      -8.021739      5.754923      3.532318
  O      -9.174055      5.389174      2.941860
  C     -11.747179      4.905613      5.287477
  C     -10.534701      5.488980      5.981315
  O     -10.371004      6.706941      6.024475
  C      -9.503923      4.574566      6.585738
  C      -8.743587      5.131522      7.614906
  C      -7.806062      4.386598      8.329734
  O      -7.140254      4.983832      9.332970
  C      -7.562583      3.030021      7.961762
  C      -6.512602      2.286378      8.670393
  O      -5.968472      2.775114      9.687640
  C      -6.014319      0.911096      8.207406
  C      -8.301733      2.485940      6.901469
  C      -9.267876      3.221384      6.225477
  O      -9.915779      2.554488      5.220946
  H      -1.457169      3.528063      0.315784
  H      -1.877553      3.998809     -1.401189
  H      -1.073283      2.428453     -0.999524
  H      -5.462201      1.426526     -0.044760
  H      -6.363246     -1.175106      2.201371
  H      -4.251290     -2.498110      5.257817
  H      -2.806663     -2.512522      4.233810
  H      -1.999458     -0.468833      2.927425
  H      -0.566656      0.811302      1.835092
  H      -8.429224      9.630568      4.893242
  H      -7.554917      9.938558      3.399231
  H      -9.330931     10.165071      3.449795
  H      -6.255528      8.494579      4.586721
  H      -4.324252      7.670169      5.557289
  H      -4.437983      3.045648      3.425041
  H      -3.368145      4.342283      4.014018
  H      -7.402276      3.706498      3.840896
  H      -9.638177      6.280675      2.729176
  H     -11.506046      4.700708      4.227472
  H     -12.101222      3.977181      5.757868
  H     -12.539682      5.664665      5.284313
  H      -8.919113      6.171987      7.886628
  H      -6.545970      4.258605      9.712410
  H      -6.634981      0.495965      7.410853
  H      -6.079965      0.252352      9.088786
  H      -8.107676      1.473996      6.548884
  H     -10.346804      3.185417      4.621279
  N      -5.551414      0.710503      5.155289
93
Coordinates from ORCA-job orca E -6659.978512021157
  N      -3.058730     -0.771279      5.376237
  Mo     -4.043793      0.880024      5.840940
  N      -4.622543      0.945656      7.739514
  C      -3.648887      1.213848      8.784976
  C      -2.299739      0.640931      8.418866
  N      -1.912487      1.067807      7.075068
  C      -0.979349      0.160441      6.420588
  C      -1.678774     -1.034454      5.756428
  C      -1.585444      2.498866      6.933112
  C      -1.878410      2.965091      5.506884
  N      -3.187398      2.521170      5.063386
  H      -1.098321     -1.270382      4.845062
  H      -1.625616     -1.948562      6.384861
  H      -0.448880      0.731643      5.645183
  H      -0.211301     -0.205819      7.129430
  H      -1.821356      4.067524      5.486011
  H      -1.092461      2.605666      4.826011
  H      -2.238038      3.062623      7.614944
  H      -0.535479      2.718128      7.216209
  H      -3.974480      0.744013      9.723496
  H      -3.592691      2.300362      8.992236
  H      -2.381592     -0.466015      8.392918
  H      -1.543413      0.908952      9.192793
  C      -1.771852      3.202671     -0.586296
  C      -3.141625      2.607552     -0.447260
  O      -4.060124      2.980771     -1.167071
  C      -3.395576      1.510820      0.565843
  C      -4.711313      1.041286      0.665209
  C      -5.090090      0.016027      1.552713
  O      -6.369218     -0.401588      1.556782
  C      -4.112456     -0.525007      2.432379
  C      -4.536175     -1.508649      3.447434
  O      -5.645669     -2.050952      3.371137
  C      -3.643983     -1.872726      4.634423
  C      -2.782286     -0.083145      2.307623
  C      -2.410407      0.900702      1.391073
  O      -1.102227      1.281298      1.266612
  C      -8.490367      9.558923      3.801169
  C      -8.712484      8.128138      3.420625
  O      -9.749488      7.808008      2.802537
  C      -7.724669      7.123161      3.780621
  C      -6.493016      7.457688      4.392436
  C      -5.608255      6.470738      4.784731
  O      -4.393881      6.733811      5.387318
  C      -5.954967      5.105965      4.604036
  C      -5.085255      4.045870      5.207635
  O      -5.261785      3.671004      6.337268
  C      -3.972426      3.473985      4.340718
  C      -7.147464      4.759617      3.975739
  C      -8.035229      5.756331      3.544511
  O      -9.195896      5.391357      2.960560
  C     -11.749541      4.869121      5.264932
  C     -10.540964      5.465176      5.953820
  O     -10.387092      6.671361      6.013844
  C      -9.506661      4.560061      6.565496
  C      -8.750996      5.123979      7.601952
  C      -7.807579      4.386880      8.326156
  O      -7.152283      4.985488      9.343739
  C      -7.549633      3.033324      7.956495
  C      -6.492759      2.301250      8.666923
  O      -5.944559      2.803921      9.678223
  C      -5.995848      0.919925      8.215498
  C      -8.285182      2.482853      6.888930
  C      -9.260505      3.207772      6.208618
  O      -9.908771      2.527776      5.208570
  H      -1.402986      3.546670      0.387228
  H      -1.820518      4.021072     -1.314083
  H      -1.051811      2.450887     -0.924936
  H      -5.462781      1.492466      0.014785
  H      -6.402829     -1.121905      2.234386
  H      -4.290425     -2.492886      5.275486
  H      -2.847337     -2.533717      4.251185
  H      -2.011882     -0.537741      2.936857
  H      -0.564915      0.715758      1.846180
  H      -8.423479      9.647816      4.885949
  H      -7.553242      9.933356      3.380012
  H      -9.326936     10.163077      3.438879
  H      -6.237828      8.505775      4.571353
  H      -4.308456      7.694563      5.525890
  H      -4.435080      3.054890      3.433026
  H      -3.379956      4.348422      4.013553
  H      -7.429370      3.705032      3.852380
  H      -9.652800      6.283845      2.748896
  H     -11.509493      4.654005      4.212109
  H     -12.101767      3.944053      5.740517
  H     -12.538045      5.624136      5.254789
  H      -8.936280      6.161017      7.874516
  H      -6.550556      4.261383      9.736318
  H      -6.617796      0.501406      7.419862
  H      -6.058957      0.266868      9.104814
  H      -8.084253      1.471866      6.536561
  H     -10.361243      3.140975      4.627858
  N      -5.548700      0.684513      5.117916
93
Coordinates from ORCA-job orca E -6659.979127222694
  N      -3.056609     -0.766945      5.364583
  Mo     -4.063059      0.881132      5.850414
  N      -4.624435      0.924894      7.741508
  C      -3.636044      1.193708      8.775348
  C      -2.285041      0.633145      8.390752
  N      -1.918293      1.070381      7.052757
  C      -0.981366      0.178111      6.395110
  C      -1.680833     -1.024304      5.743973
  C      -1.596357      2.494187      6.918151
  C      -1.902884      2.966766      5.511303
  N      -3.215238      2.521500      5.087588
  H      -1.103791     -1.268077      4.833616
  H      -1.622858     -1.931551      6.379132
  H      -0.465322      0.753150      5.611703
  H      -0.200405     -0.176859      7.099415
  H      -1.837162      4.063966      5.500610
  H      -1.128756      2.618978      4.819573
  H      -2.237628      3.044304      7.607619
  H      -0.543894      2.714315      7.185988
  H      -3.949484      0.724217      9.718754
  H      -3.576115      2.276475      8.978901
  H      -2.361524     -0.461255      8.356130
  H      -1.517526      0.898346      9.151570
  C      -1.788141      3.255449     -0.501710
  C      -3.160254      2.627230     -0.387095
  O      -4.080153      2.994023     -1.108333
  C      -3.410703      1.520528      0.604491
  C      -4.724297      1.058062      0.691116
  C      -5.097487      0.032064      1.560745
  O      -6.377691     -0.392935      1.555117
  C      -4.115662     -0.517208      2.436849
  C      -4.534895     -1.506739      3.436381
  O      -5.646097     -2.060185      3.351445
  C      -3.634049     -1.877524      4.619222
  C      -2.788041     -0.082481      2.323398
  C      -2.422828      0.897663      1.423875
  O      -1.120678      1.256916      1.307704
  C      -8.479557      9.584203      3.715422
  C      -8.719412      8.130461      3.371500
  O      -9.761453      7.801118      2.764496
  C      -7.738464      7.122739      3.746968
  C      -6.515322      7.451590      4.372380
  C      -5.638509      6.461199      4.784243
  O      -4.439668      6.716964      5.408267
  C      -5.975646      5.104229      4.599530
  C      -5.105216      4.048241      5.201625
  O      -5.288494      3.670149      6.340104
  C      -3.997792      3.470511      4.350822
  C      -7.161143      4.761887      3.959545
  C      -8.045906      5.753714      3.517667
  O      -9.191146      5.391867      2.914804
  C     -11.700138      4.900431      5.261848
  C     -10.480631      5.483366      5.932293
  O     -10.318983      6.681031      6.009975
  C      -9.476612      4.552330      6.574708
  C      -8.716526      5.111008      7.611071
  C      -7.783791      4.362887      8.343220
  O      -7.116659      4.965117      9.347165
  C      -7.541863      2.998592      7.988856
  C      -6.490781      2.264478      8.695926
  O      -5.926502      2.774523      9.685263
  C      -5.999533      0.889720      8.234968
  C      -8.286046      2.448360      6.929667
  C      -9.251615      3.185724      6.239214
  O      -9.907501      2.504552      5.245991
  H      -1.431113      3.604225      0.482727
  H      -1.837057      4.079665     -1.213725
  H      -1.054917      2.518454     -0.845818
  H      -5.479206      1.514572      0.045696
  H      -6.409803     -1.138820      2.221920
  H      -4.274158     -2.521110      5.264193
  H      -2.821142     -2.527043      4.215799
  H      -2.016075     -0.544355      2.950138
  H      -0.579273      0.672697      1.875821
  H      -8.406970      9.708671      4.810675
  H      -7.535665      9.947050      3.268262
  H      -9.313448     10.182663      3.342090
  H      -6.265255      8.493705      4.553628
  H      -4.359762      7.677172      5.538718
  H      -4.452783      3.037290      3.448048
  H      -3.412522      4.351243      4.008333
  H      -7.436428      3.715426      3.830044
  H      -9.645473      6.279609      2.691287
  H     -11.463620      4.662778      4.211057
  H     -12.071727      3.986470      5.756531
  H     -12.469894      5.675840      5.241445
  H      -8.884585      6.159286      7.866949
  H      -6.519387      4.235298      9.741290
  H      -6.628832      0.475642      7.447199
  H      -6.055876      0.231866      9.125004
  H      -8.098638      1.431016      6.587026
  H     -10.354159      3.119664      4.650360
  N      -5.561178      0.692966      5.121203
93
Coordinates from ORCA-job orca E -6659.980111853928
  N      -3.074054     -0.754693      5.348559
  Mo     -4.064278      0.892411      5.844540
  N      -4.623399      0.928096      7.737658
  C      -3.633050      1.194650      8.773761
  C      -2.284081      0.630811      8.379233
  N      -1.921290      1.069892      7.044947
  C      -0.989423      0.179898      6.373294
  C      -1.699791     -1.022994      5.729105
  C      -1.594141      2.491142      6.915713
  C      -1.897669      2.965384      5.501825
  N      -3.220548      2.522189      5.090022
  H      -1.118479     -1.283077      4.817739
  H      -1.655290     -1.928080      6.373920
  H      -0.477119      0.756755      5.585366
  H      -0.203081     -0.176359      7.068753
  H      -1.819240      4.073470      5.483187
  H      -1.126181      2.599775      4.792909
  H      -2.234606      3.044577      7.614357
  H      -0.539651      2.702750      7.178886
  H      -3.948518      0.721348      9.725962
  H      -3.567824      2.280685      8.983595
  H      -2.361774     -0.459641      8.337763
  H      -1.514842      0.888785      9.132294
  C      -1.736186      3.209826     -0.505016
  C      -3.119640      2.606353     -0.384236
  O      -4.037273      3.010670     -1.102603
  C      -3.381446      1.503706      0.603568
  C      -4.701663      1.067499      0.686553
  C      -5.089525      0.053714      1.549056
  O      -6.374061     -0.329346      1.540348
  C      -4.118508     -0.527697      2.424237
  C      -4.551218     -1.496366      3.420262
  O      -5.668962     -2.032955      3.327948
  C      -3.660280     -1.861004      4.609212
  C      -2.781939     -0.110120      2.314348
  C      -2.398489      0.876269      1.419614
  O      -1.077725      1.258234      1.303901
  C      -8.495264      9.585852      3.687651
  C      -8.717958      8.136497      3.344966
  O      -9.751857      7.801571      2.732833
  C      -7.744630      7.123506      3.750763
  C      -6.531990      7.459084      4.387300
  C      -5.656496      6.472083      4.813428
  O      -4.464748      6.734983      5.442567
  C      -5.983519      5.115300      4.627493
  C      -5.102830      4.069236      5.221823
  O      -5.287805      3.691662      6.362051
  C      -3.994160      3.483373      4.365216
  C      -7.164803      4.759079      3.987432
  C      -8.050352      5.744904      3.535519
  O      -9.188801      5.373026      2.928880
  C     -11.716242      4.889807      5.270168
  C     -10.503362      5.460948      5.972849
  O     -10.331439      6.666593      6.017571
  C      -9.495853      4.532563      6.618995
  C      -8.721875      5.097510      7.641402
  C      -7.775416      4.366040      8.348010
  O      -7.091766      4.978582      9.329242
  C      -7.539678      3.002683      7.995329
  C      -6.481970      2.274631      8.690527
  O      -5.901339      2.799133      9.658716
  C      -5.996522      0.895184      8.236142
  C      -8.299390      2.443950      6.953945
  C      -9.275906      3.171568      6.281760
  O      -9.943886      2.490892      5.294923
  H      -1.365817      3.552416      0.470910
  H      -1.778885      4.031242     -1.216656
  H      -1.015047      2.462700     -0.847912
  H      -5.449394      1.540196      0.043173
  H      -6.421234     -1.107107      2.201308
  H      -4.308575     -2.486613      5.249971
  H      -2.850945     -2.515821      4.223795
  H      -2.014107     -0.567545      2.939862
  H      -0.540295      0.670431      1.865398
  H      -8.442808      9.706365      4.778263
  H      -7.552391      9.949951      3.263034
  H      -9.323005     10.183181      3.297494
  H      -6.284632      8.508709      4.558717
  H      -4.386304      7.701217      5.566059
  H      -4.448194      3.049200      3.465008
  H      -3.402712      4.357936      4.024739
  H      -7.432171      3.711251      3.859373
  H      -9.643487      6.258747      2.698827
  H     -11.455029      4.656229      4.224831
  H     -12.097548      3.984217      5.749005
  H     -12.494525      5.662178      5.232634
  H      -8.885125      6.143125      7.896710
  H      -6.490574      4.260029      9.700848
  H      -6.633120      0.476573      7.454105
  H      -6.046959      0.242826      9.131307
  H      -8.116025      1.430573      6.609278
  H     -10.389819      3.109007      4.682651
  N      -5.555625      0.708368      5.110329
93
Coordinates from ORCA-job orca E -6659.980560427427
  N      -3.075614     -0.758907      5.350605
  Mo     -4.059593      0.887574      5.861853
  N      -4.615103      0.914191      7.767706
  C      -3.623741      1.174642      8.793257
  C      -2.276586      0.610437      8.393271
  N      -1.914587      1.048494      7.056018
  C      -0.987334      0.156534      6.372678
  C      -1.702059     -1.039721      5.729981
  C      -1.589380      2.465557      6.929810
  C      -1.892078      2.943396      5.521197
  N      -3.212151      2.514395      5.095990
  H      -1.114292     -1.314139      4.822131
  H      -1.667300     -1.943318      6.381652
  H      -0.473968      0.733009      5.592677
  H      -0.202719     -0.208204      7.058882
  H      -1.822028      4.046706      5.500063
  H      -1.113984      2.568806      4.820485
  H      -2.235008      3.016499      7.626564
  H      -0.537927      2.664447      7.196516
  H      -3.933111      0.700878      9.733692
  H      -3.562318      2.246180      9.012980
  H      -2.355122     -0.480611      8.348887
  H      -1.504801      0.865322      9.138188
  C      -1.788149      3.306741     -0.489414
  C      -3.163803      2.685226     -0.354270
  O      -4.086906      3.098727     -1.057196
  C      -3.413487      1.562085      0.624936
  C      -4.728321      1.117318      0.714418
  C      -5.110822      0.079540      1.568190
  O      -6.389720     -0.316681      1.565574
  C      -4.139023     -0.504998      2.428106
  C      -4.565045     -1.494725      3.420650
  O      -5.680267     -2.038787      3.329640
  C      -3.672909     -1.862111      4.605703
  C      -2.808673     -0.083618      2.312924
  C      -2.431480      0.916232      1.423355
  O      -1.118407      1.289147      1.297849
  C      -8.469437      9.584545      3.595739
  C      -8.689797      8.133448      3.260539
  O      -9.725335      7.791356      2.644187
  C      -7.730325      7.114660      3.704839
  C      -6.534571      7.459522      4.360780
  C      -5.664097      6.479946      4.816460
  O      -4.485283      6.748144      5.462135
  C      -5.987095      5.120182      4.644899
  C      -5.105904      4.075160      5.267619
  O      -5.284078      3.725550      6.414324
  C      -3.996062      3.471136      4.380290
  C      -7.151799      4.754172      3.990649
  C      -8.031192      5.735665      3.504632
  O      -9.158524      5.350861      2.889110
  C     -11.692385      4.851311      5.277643
  C     -10.472952      5.436016      5.961257
  O     -10.293498      6.655060      5.975603
  C      -9.468426      4.518961      6.606545
  C      -8.690475      5.101064      7.613156
  C      -7.747970      4.376176      8.323991
  O      -7.064976      4.999984      9.299042
  C      -7.522855      3.002821      7.988185
  C      -6.472851      2.265528      8.707623
  O      -5.909354      2.783147      9.699862
  C      -5.987911      0.878967      8.268797
  C      -8.281926      2.434204      6.951748
  C      -9.257838      3.154590      6.279040
  O      -9.934905      2.460288      5.308014
  H      -1.416724      3.631416      0.478513
  H      -1.848200      4.147744     -1.191691
  H      -1.054885      2.571125     -0.851281
  H      -5.475295      1.596266      0.082884
  H      -6.425629     -1.081898      2.223514
  H      -4.319405     -2.478944      5.246352
  H      -2.869914     -2.517737      4.227854
  H      -2.044085     -0.552034      2.929652
  H      -0.585586      0.669017      1.842983
  H      -8.419916      9.713163      4.692941
  H      -7.521594      9.952217      3.175361
  H      -9.298065     10.175553      3.191777
  H      -6.293613      8.514537      4.517789
  H      -4.410254      7.711581      5.581146
  H      -4.485386      3.026840      3.485130
  H      -3.388754      4.327570      4.019963
  H      -7.411161      3.702526      3.877379
  H      -9.614163      6.229759      2.640009
  H     -11.449284      4.613843      4.236030
  H     -12.069057      3.948346      5.758546
  H     -12.464908      5.615602      5.245423
  H      -8.846963      6.152988      7.855982
  H      -6.478545      4.273117      9.688676
  H      -6.628948      0.446762      7.491516
  H      -6.035410      0.236565      9.169878
  H      -8.104213      1.411609      6.622188
  H     -10.388450      3.070456      4.698083
  N      -5.571411      0.709663      5.142291
93
Coordinates from ORCA-job orca E -6659.980331970858
  N      -3.086133     -0.770800      5.352903
  Mo     -4.061331      0.861968      5.869621
  N      -4.614498      0.910775      7.774429
  C      -3.626403      1.189128      8.821484
  C      -2.273798      0.622260      8.433344
  N      -1.916865      1.044678      7.080165
  C      -0.993099      0.145320      6.391010
  C      -1.709946     -1.052380      5.748893
  C      -1.599231      2.465315      6.937878
  C      -1.913689      2.922333      5.514217
  N      -3.234985      2.471792      5.075639
  H      -1.115832     -1.332064      4.850059
  H      -1.682720     -1.948161      6.407061
  H      -0.485434      0.721722      5.605720
  H      -0.202347     -0.217320      7.071443
  H      -1.862386      4.018779      5.481899
  H      -1.125480      2.554937      4.825954
  H      -2.250368      3.017029      7.631359
  H      -0.543590      2.686278      7.204811
  H      -3.938712      0.714878      9.783252
  H      -3.570430      2.278820      9.035639
  H      -2.345251     -0.486028      8.415008
  H      -1.504894      0.899905      9.183618
  C      -1.783552      3.325250     -0.492389
  C      -3.154165      2.721064     -0.356889
  O      -4.074598      3.141175     -1.059204
  C      -3.400268      1.605436      0.618114
  C      -4.717457      1.142485      0.702080
  C      -5.098010      0.089110      1.549103
  O      -6.380979     -0.352504      1.536698
  C      -4.120906     -0.466758      2.411819
  C      -4.550705     -1.476018      3.403317
  O      -5.654501     -2.040425      3.307985
  C      -3.668860     -1.864729      4.592482
  C      -2.788950     -0.032197      2.300531
  C      -2.415639      0.961562      1.414817
  O      -1.105717      1.320387      1.291918
  C      -8.450858      9.556301      3.608107
  C      -8.690959      8.111749      3.276194
  O      -9.739588      7.783412      2.667038
  C      -7.723891      7.094164      3.699252
  C      -6.512121      7.440897      4.333422
  C      -5.634448      6.470302      4.768504
  O      -4.432241      6.742312      5.382948
  C      -5.974927      5.107392      4.610661
  C      -5.100732      4.059284      5.248757
  O      -5.256275      3.734080      6.417758
  C      -4.020115      3.435154      4.360020
  C      -7.149030      4.740855      3.969872
  C      -8.029171      5.725460      3.492408
  O      -9.170150      5.341656      2.894995
  C     -11.722388      4.873761      5.303201
  C     -10.497888      5.441134      5.994633
  O     -10.307240      6.656926      5.993138
  C      -9.486145      4.525101      6.622727
  C      -8.691641      5.111540      7.610013
  C      -7.743655      4.382865      8.315437
  O      -7.042419      5.011035      9.272366
  C      -7.527353      3.004331      7.987030
  C      -6.473785      2.265615      8.701647
  O      -5.918229      2.767312      9.712340
  C      -5.987822      0.875732      8.262154
  C      -8.299070      2.434794      6.961529
  C      -9.281533      3.157615      6.296950
  O      -9.974009      2.459263      5.340687
  H      -1.407259      3.632524      0.481819
  H      -1.844268      4.179680     -1.191464
  H      -1.057203      2.579823     -0.867992
  H      -5.468790      1.604799      0.069672
  H      -6.414595     -1.102763      2.190722
  H      -4.307631     -2.489701      5.226292
  H      -2.866124     -2.522294      4.210977
  H      -2.022707     -0.504698      2.915438
  H      -0.571068      0.699894      1.831156
  H      -8.379534      9.682502      4.702809
  H      -7.504137      9.913735      3.172174
  H      -9.285399     10.154391      3.219247
  H      -6.262140      8.494607      4.485154
  H      -4.347517      7.698536      5.510432
  H      -4.522615      2.995235      3.481843
  H      -3.418233      4.278361      3.988769
  H      -7.417665      3.689881      3.864087
  H      -9.629936      6.219277      2.656682
  H     -11.466822      4.629303      4.255426
  H     -12.111366      3.976602      5.792631
  H     -12.497755      5.652681      5.259372
  H      -8.839272      6.169085      7.845506
  H      -6.450822      4.283378      9.652768
  H      -6.623297      0.441750      7.482269
  H      -6.036648      0.232192      9.158781
  H      -8.128161      1.407154      6.637466
  H     -10.438281      3.066513      4.742021
  N      -5.570796      0.680882      5.177512
93
Coordinates from ORCA-job orca E -6659.981725271076
  N      -3.090374     -0.780476      5.339933
  Mo     -4.078598      0.847409      5.865155
  N      -4.616326      0.905437      7.780388
  C      -3.624114      1.172776      8.814365
  C      -2.268281      0.619880      8.423270
  N      -1.925036      1.044351      7.066305
  C      -1.000022      0.150794      6.375563
  C      -1.713359     -1.054475      5.739971
  C      -1.614566      2.473925      6.917626
  C      -1.939164      2.928856      5.489367
  N      -3.257967      2.471461      5.053800
  H      -1.121220     -1.333584      4.842894
  H      -1.679017     -1.945522      6.403915
  H      -0.503313      0.730980      5.584678
  H      -0.200586     -0.204015      7.055244
  H      -1.894575      4.026514      5.456223
  H      -1.153813      2.567370      4.799579
  H      -2.263424      3.027214      7.614966
  H      -0.557576      2.703135      7.181490
  H      -3.928398      0.693698      9.758140
  H      -3.575812      2.248054      9.034651
  H      -2.329321     -0.489231      8.409236
  H      -1.495360      0.906673      9.169973
  C      -1.752320      3.359377     -0.425226
  C      -3.125149      2.749059     -0.321188
  O      -4.035159      3.158535     -1.028144
  C      -3.387263      1.608245      0.635271
  C      -4.706950      1.148422      0.710752
  C      -5.091901      0.091109      1.547329
  O      -6.371630     -0.317576      1.530663
  C      -4.120658     -0.487364      2.407829
  C      -4.552207     -1.489250      3.392481
  O      -5.655415     -2.044537      3.292743
  C      -3.669046     -1.877938      4.581237
  C      -2.787977     -0.059840      2.303184
  C      -2.406610      0.953638      1.427587
  O      -1.089557      1.329606      1.312615
  C      -8.457478      9.547513      3.581563
  C      -8.705519      8.101225      3.255423
  O      -9.749056      7.780305      2.636169
  C      -7.738723      7.087767      3.672882
  C      -6.524285      7.430978      4.307866
  C      -5.650055      6.458996      4.743668
  O      -4.442579      6.729856      5.354991
  C      -5.998725      5.097079      4.588111
  C      -5.127179      4.048204      5.228268
  O      -5.276078      3.728995      6.399292
  C      -4.052745      3.424914      4.335889
  C      -7.173192      4.737500      3.942858
  C      -8.047364      5.725642      3.461029
  O      -9.188904      5.349995      2.857674
  C     -11.694573      4.905978      5.310867
  C     -10.460568      5.461720      5.988736
  O     -10.260247      6.664989      5.998256
  C      -9.466719      4.531531      6.637928
  C      -8.666262      5.113411      7.623794
  C      -7.726323      4.373372      8.346735
  O      -7.018362      4.999624      9.300562
  C      -7.520913      2.992888      8.026580
  C      -6.464957      2.258172      8.725998
  O      -5.896905      2.763838      9.719819
  C      -5.987390      0.873576      8.279167
  C      -8.304061      2.419835      7.014949
  C      -9.282225      3.150639      6.338899
  O      -9.991027      2.443430      5.403515
  H      -1.388054      3.655018      0.568754
  H      -1.794240      4.221046     -1.106642
  H      -1.032659      2.618202     -0.806447
  H      -5.453910      1.636306      0.082139
  H      -6.412300     -1.088676      2.176014
  H      -4.306233     -2.511018      5.217432
  H      -2.861893     -2.533211      4.194914
  H      -2.024780     -0.541204      2.916618
  H      -0.556517      0.721601      1.846353
  H      -8.393788      9.679109      4.674777
  H      -7.504289      9.896109      3.149922
  H      -9.285012     10.149957      3.185558
  H      -6.271638      8.479512      4.462874
  H      -4.348212      7.691621      5.474782
  H      -4.567880      2.986371      3.465648
  H      -3.451924      4.259766      3.954386
  H      -7.446868      3.689130      3.836355
  H      -9.643831      6.230976      2.616461
  H     -11.436388      4.621917      4.262288
  H     -12.111074      4.028290      5.835044
  H     -12.449934      5.711696      5.240653
  H      -8.800965      6.177683      7.842950
  H      -6.426856      4.273010      9.684001
  H      -6.626478      0.447601      7.505489
  H      -6.036382      0.229789      9.172026
  H      -8.145665      1.384552      6.705745
  H     -10.467691      3.042783      4.812587
  N      -5.599521      0.653765      5.175111
93
Coordinates from ORCA-job orca E -6659.982197608065
  N      -3.091805     -0.787917      5.323754
  Mo     -4.090731      0.843758      5.859191
  N      -4.608825      0.901410      7.782412
  C      -3.608969      1.172099      8.804020
  C      -2.259459      0.619631      8.391217
  N      -1.933946      1.044841      7.030137
  C      -1.009218      0.151840      6.341050
  C      -1.721300     -1.061134      5.723787
  C      -1.623250      2.479363      6.880542
  C      -1.957061      2.941614      5.462633
  N      -3.275342      2.483134      5.052738
  H      -1.132921     -1.347690      4.830698
  H      -1.686011     -1.944816      6.396005
  H      -0.524267      0.730106      5.539810
  H      -0.203681     -0.192737      7.020783
  H      -1.904704      4.045652      5.434664
  H      -1.187064      2.583554      4.756198
  H      -2.259938      3.034956      7.587289
  H      -0.567701      2.703065      7.130944
  H      -3.908521      0.696702      9.753380
  H      -3.551059      2.256715      9.016280
  H      -2.319347     -0.484481      8.377026
  H      -1.474262      0.911617      9.123249
  C      -1.736467      3.372123     -0.353800
  C      -3.117865      2.760748     -0.265011
  O      -4.026275      3.195225     -0.962965
  C      -3.387489      1.609522      0.673141
  C      -4.710049      1.172288      0.748516
  C      -5.099454      0.116641      1.572782
  O      -6.385702     -0.277340      1.557391
  C      -4.130034     -0.486445      2.421850
  C      -4.566912     -1.491859      3.397187
  O      -5.680386     -2.056569      3.299419
  C      -3.679343     -1.890175      4.579814
  C      -2.793832     -0.074794      2.315890
  C      -2.407898      0.935877      1.451467
  O      -1.088949      1.287457      1.334483
  C      -8.438183      9.574111      3.552088
  C      -8.686627      8.127695      3.226535
  O      -9.718890      7.810655      2.596904
  C      -7.732710      7.110954      3.656221
  C      -6.521819      7.441484      4.301999
  C      -5.665355      6.453142      4.758405
  O      -4.469591      6.709366      5.389819
  C      -6.017952      5.096013      4.600614
  C      -5.144098      4.050551      5.222055
  O      -5.289041      3.723522      6.376002
  C      -4.067604      3.431598      4.329013
  C      -7.196406      4.745928      3.954008
  C      -8.059024      5.741054      3.462363
  O      -9.201950      5.374149      2.853784
  C     -11.682527      4.857295      5.302409
  C     -10.447524      5.435659      5.956640
  O     -10.250456      6.641385      5.956347
  C      -9.458233      4.514753      6.624132
  C      -8.664174      5.102142      7.620746
  C      -7.723442      4.370458      8.354971
  O      -7.027459      4.995328      9.327706
  C      -7.507198      2.995981      8.030538
  C      -6.444019      2.273453      8.726084
  O      -5.858660      2.806762      9.690219
  C      -5.973313      0.878462      8.298384
  C      -8.291146      2.411593      7.020210
  C      -9.274012      3.130973      6.339665
  O      -9.986222      2.410014      5.412677
  H      -1.371301      3.658052      0.647637
  H      -1.768431      4.239352     -1.018017
  H      -1.022445      2.635965     -0.742875
  H      -5.456635      1.677265      0.131569
  H      -6.435462     -1.079427      2.190573
  H      -4.318311     -2.523460      5.222202
  H      -2.875307     -2.546732      4.183820
  H      -2.030626     -0.570464      2.920271
  H      -0.558895      0.661587      1.853747
  H      -8.405708      9.706588      4.636459
  H      -7.476276      9.910928      3.147397
  H      -9.244222     10.185985      3.136814
  H      -6.260669      8.486695      4.455649
  H      -4.375713      7.671377      5.501689
  H      -4.579963      2.983989      3.452801
  H      -3.459963      4.276722      3.937745
  H      -7.482216      3.696657      3.851390
  H      -9.638377      6.269864      2.592218
  H     -11.446369      4.572018      4.268563
  H     -12.087687      3.980783      5.828139
  H     -12.428361      5.645908      5.240902
  H      -8.804707      6.160703      7.841009
  H      -6.429546      4.278288      9.717079
  H      -6.619841      0.441552      7.527876
  H      -6.016187      0.245229      9.210805
  H      -8.130951      1.376312      6.714361
  H     -10.477335      2.996794      4.828891
  N      -5.590283      0.639390      5.163921
93
Coordinates from ORCA-job orca E -6659.982541025043
  N      -3.093721     -0.788066      5.313848
  Mo     -4.106797      0.840583      5.868631
  N      -4.608693      0.880057      7.788341
  C      -3.595502      1.152238      8.799420
  C      -2.248730      0.604555      8.367972
  N      -1.939078      1.035739      7.013283
  C      -1.014957      0.152772      6.317533
  C      -1.726793     -1.061608      5.714196
  C      -1.635513      2.465489      6.871934
  C      -1.987598      2.939526      5.473466
  N      -3.305430      2.482657      5.074477
  H      -1.140866     -1.359535      4.825914
  H      -1.691057     -1.936836      6.394871
  H      -0.544437      0.732298      5.513083
  H      -0.199290     -0.185950      6.987708
  H      -1.938752      4.041570      5.455545
  H      -1.226276      2.593415      4.758761
  H      -2.262771      3.006963      7.586896
  H      -0.578569      2.685256      7.109850
  H      -3.883304      0.676034      9.752370
  H      -3.534184      2.238230      9.010834
  H      -2.304018     -0.487921      8.345051
  H      -1.457059      0.891184      9.085172
  C      -1.713945      3.386487     -0.313728
  C      -3.100622      2.798550     -0.218680
  O      -4.013204      3.265505     -0.901786
  C      -3.372198      1.632846      0.701621
  C      -4.699739      1.205163      0.776619
  C      -5.096486      0.142041      1.585089
  O      -6.386515     -0.233724      1.568371
  C      -4.130232     -0.487490      2.420470
  C      -4.572677     -1.491379      3.384418
  O      -5.693485     -2.008407      3.281435
  C      -3.685250     -1.895432      4.564504
  C      -2.788230     -0.088717      2.312881
  C      -2.394322      0.936606      1.462004
  O      -1.069695      1.280521      1.339448
  C      -8.457107      9.573578      3.457573
  C      -8.704074      8.113717      3.170154
  O      -9.735310      7.775325      2.555188
  C      -7.755889      7.102967      3.625884
  C      -6.552362      7.443637      4.277964
  C      -5.704824      6.454204      4.762461
  O      -4.525532      6.712440      5.411901
  C      -6.047887      5.097928      4.609690
  C      -5.166054      4.060641      5.229350
  O      -5.308892      3.732917      6.392880
  C      -4.101620      3.431422      4.347363
  C      -7.221266      4.737947      3.959768
  C      -8.085115      5.722121      3.456840
  O      -9.222990      5.344411      2.846022
  C     -11.637895      4.882331      5.307737
  C     -10.398758      5.447161      5.965903
  O     -10.182907      6.654310      5.942587
  C      -9.424435      4.516476      6.645924
  C      -8.625134      5.088983      7.647388
  C      -7.691593      4.351541      8.378497
  O      -6.991114      4.963541      9.355453
  C      -7.489863      2.981771      8.051673
  C      -6.433391      2.248654      8.752798
  O      -5.836293      2.781978      9.709274
  C      -5.970888      0.857184      8.321594
  C      -8.280960      2.411565      7.038322
  C      -9.257196      3.139224      6.360016
  O      -9.975652      2.437360      5.422955
  H      -1.330455      3.650928      0.681101
  H      -1.748544      4.258441     -0.966303
  H      -1.012619      2.650835     -0.713994
  H      -5.443987      1.725709      0.172760
  H      -6.438307     -1.009601      2.196453
  H      -4.330920     -2.534398      5.207193
  H      -2.878255     -2.551274      4.163836
  H      -2.026560     -0.596109      2.906857
  H      -0.543296      0.618251      1.836327
  H      -8.424605      9.735070      4.543279
  H      -7.497071      9.904766      3.041228
  H      -9.261837     10.172243      3.026024
  H      -6.291929      8.494748      4.417802
  H      -4.438193      7.676161      5.512169
  H      -4.614935      2.978009      3.487907
  H      -3.505328      4.270838      3.940044
  H      -7.503663      3.685743      3.865360
  H      -9.660727      6.231816      2.577553
  H     -11.394895      4.575780      4.278592
  H     -12.062308      4.023075      5.844069
  H     -12.372431      5.683664      5.226248
  H      -8.753614      6.141304      7.870377
  H      -6.402001      4.241529      9.748111
  H      -6.624750      0.424675      7.563163
  H      -6.007190      0.227478      9.231538
  H      -8.132434      1.384066      6.726163
  H     -10.453798      3.035605      4.818776
  N      -5.619811      0.640474      5.173522
93
Coordinates from ORCA-job orca E -6659.983608882942
  N      -3.099340     -0.790135      5.309474
  Mo     -4.101870      0.842004      5.869311
  N      -4.602549      0.881530      7.788636
  C      -3.588139      1.149016      8.799239
  C      -2.238415      0.604251      8.366517
  N      -1.930460      1.033879      7.011570
  C      -1.011556      0.147556      6.307882
  C      -1.733666     -1.074414      5.716869
  C      -1.622378      2.459824      6.868238
  C      -1.976431      2.931299      5.469190
  N      -3.301237      2.474634      5.076375
  H      -1.142509     -1.396215      4.828984
  H      -1.711590     -1.943333      6.415206
  H      -0.545899      0.724934      5.493510
  H      -0.190180     -0.188131      6.972883
  H      -1.922645      4.033263      5.447930
  H      -1.216609      2.580187      4.749834
  H      -2.245569      3.001300      7.586860
  H      -0.563204      2.677736      7.098951
  H      -3.874871      0.671281      9.748307
  H      -3.528437      2.228133      9.015968
  H      -2.290550     -0.486339      8.344384
  H      -1.447448      0.891220      9.080944
  C      -1.739638      3.405501     -0.292384
  C      -3.122982      2.811768     -0.192066
  O      -4.043026      3.273123     -0.871372
  C      -3.384623      1.648719      0.723704
  C      -4.709991      1.223268      0.796822
  C      -5.103527      0.150044      1.598128
  O      -6.391194     -0.228195      1.578562
  C      -4.136113     -0.485727      2.431043
  C      -4.578840     -1.503080      3.390889
  O      -5.696773     -2.026908      3.280085
  C      -3.694789     -1.896511      4.569750
  C      -2.793630     -0.078245      2.326359
  C      -2.403354      0.950148      1.479876
  O      -1.079677      1.292437      1.358013
  C      -8.442671      9.573472      3.468531
  C      -8.690882      8.119272      3.174035
  O      -9.730774      7.782536      2.567892
  C      -7.742206      7.107174      3.628292
  C      -6.535474      7.451457      4.275733
  C      -5.685295      6.467768      4.758424
  O      -4.499583      6.732045      5.397938
  C      -6.031447      5.110481      4.611373
  C      -5.150194      4.072798      5.232577
  O      -5.292086      3.753947      6.397160
  C      -4.090477      3.430246      4.349876
  C      -7.203646      4.749422      3.961123
  C      -8.069096      5.729334      3.457678
  O      -9.201484      5.351048      2.842530
  C     -11.652199      4.863083      5.278745
  C     -10.420809      5.421669      5.959473
  O     -10.217893      6.623986      5.954393
  C      -9.445077      4.495788      6.644925
  C      -8.633708      5.090468      7.619484
  C      -7.691445      4.364955      8.340233
  O      -6.975567      5.003363      9.282843
  C      -7.495752      2.978255      8.039535
  C      -6.435006      2.248891      8.744836
  O      -5.837679      2.789801      9.698267
  C      -5.966971      0.855385      8.317513
  C      -8.295897      2.390691      7.045859
  C      -9.279690      3.109825      6.374318
  O     -10.008190      2.389937      5.460995
  H      -1.352567      3.668331      0.696402
  H      -1.787238      4.282880     -0.942844
  H      -1.029954      2.672903     -0.698915
  H      -5.455826      1.746554      0.195960
  H      -6.439303     -1.006829      2.203038
  H      -4.338366     -2.524682      5.209015
  H      -2.893597     -2.551913      4.180193
  H      -2.030548     -0.586642      2.918899
  H      -0.550829      0.629362      1.848355
  H      -8.402768      9.728618      4.555718
  H      -7.484155      9.906409      3.050506
  H      -9.252248     10.172629      3.043807
  H      -6.272328      8.504566      4.410043
  H      -4.407238      7.698268      5.493980
  H      -4.604472      2.971114      3.492254
  H      -3.489429      4.268714      3.936269
  H      -7.482398      3.701829      3.864569
  H      -9.646229      6.229372      2.578907
  H     -11.389078      4.559871      4.250266
  H     -12.082145      4.004721      5.805591
  H     -12.394468      5.665658      5.185323
  H      -8.755138      6.156273      7.820664
  H      -6.384960      4.279658      9.679622
  H      -6.618888      0.420285      7.558849
  H      -6.003446      0.224787      9.225523
  H      -8.151196      1.353092      6.750397
  H     -10.497609      2.981581      4.857586
  N      -5.618124      0.642048      5.172108
93
Coordinates from ORCA-job orca E -6659.983930800740
  N      -3.113209     -0.792584      5.306087
  Mo     -4.110849      0.831757      5.886285
  N      -4.600912      0.863543      7.808637
  C      -3.580911      1.133653      8.819595
  C      -2.229208      0.597488      8.382369
  N      -1.933364      1.023728      7.014533
  C      -1.020954      0.136773      6.296213
  C      -1.747654     -1.078082      5.710624
  C      -1.625752      2.452297      6.869151
  C      -1.989840      2.922759      5.465260
  N      -3.321560      2.463663      5.079741
  H      -1.159317     -1.403848      4.830117
  H      -1.727195     -1.937755      6.409342
  H      -0.565092      0.715512      5.481240
  H      -0.192772     -0.201079      6.946392
  H      -1.938382      4.025766      5.440950
  H      -1.231841      2.567703      4.736157
  H      -2.247106      2.995314      7.596028
  H      -0.563901      2.671058      7.093560
  H      -3.857141      0.646402      9.769102
  H      -3.530534      2.210229      9.044792
  H      -2.271561     -0.504550      8.372764
  H      -1.435603      0.900871      9.093880
  C      -1.698892      3.438068     -0.271340
  C      -3.089482      2.860907     -0.173744
  O      -4.003845      3.330372     -0.848180
  C      -3.365674      1.682704      0.726125
  C      -4.696780      1.271486      0.798985
  C      -5.100242      0.193056      1.588389
  O      -6.393880     -0.178216      1.569624
  C      -4.136576     -0.456460      2.411620
  C      -4.588150     -1.473267      3.366245
  O      -5.709540     -1.997789      3.253870
  C      -3.710960     -1.887933      4.548553
  C      -2.792603     -0.074106      2.305462
  C      -2.392744      0.955540      1.467988
  O      -1.063716      1.282859      1.345339
  C      -8.449533      9.550518      3.378772
  C      -8.709865      8.083171      3.124273
  O      -9.755067      7.735355      2.521807
  C      -7.762084      7.076660      3.601521
  C      -6.562485      7.436265      4.252691
  C      -5.705568      6.471420      4.745699
  O      -4.519243      6.754956      5.379098
  C      -6.048607      5.106400      4.618352
  C      -5.167324      4.071739      5.262180
  O      -5.293477      3.775205      6.431032
  C      -4.119953      3.414438      4.365089
  C      -7.211748      4.730289      3.963054
  C      -8.076413      5.702250      3.438842
  O      -9.202059      5.310675      2.822906
  C     -11.638527      4.889883      5.313928
  C     -10.404218      5.431569      6.004819
  O     -10.178842      6.636904      5.972284
  C      -9.431668      4.501958      6.677290
  C      -8.608224      5.090586      7.641983
  C      -7.668644      4.357758      8.356976
  O      -6.941025      4.988577      9.292808
  C      -7.485826      2.971716      8.055175
  C      -6.429843      2.230834      8.767976
  O      -5.843745      2.750161      9.751150
  C      -5.965085      0.835648      8.339243
  C      -8.292484      2.395957      7.058834
  C      -9.276155      3.121898      6.395168
  O     -10.015811      2.410373      5.484750
  H      -1.307863      3.678622      0.722154
  H      -1.734568      4.331624     -0.910050
  H      -0.999863      2.697731     -0.693500
  H      -5.437878      1.812222      0.207409
  H      -6.451596     -0.989253      2.182457
  H      -4.356993     -2.516027      5.183312
  H      -2.912128     -2.549343      4.157482
  H      -2.035729     -0.599790      2.890027
  H      -0.542309      0.621353      1.823457
  H      -8.395619      9.739440      4.474486
  H      -7.486734      9.874826      2.935089
  H      -9.265332     10.137311      2.942439
  H      -6.307518      8.490796      4.375871
  H      -4.430045      7.719719      5.469374
  H      -4.660069      2.952030      3.520794
  H      -3.515338      4.231661      3.934903
  H      -7.484381      3.677980      3.880090
  H      -9.652054      6.179336      2.553812
  H     -11.364111      4.565067      4.286048
  H     -12.092079      4.047183      5.851531
  H     -12.370078      5.710099      5.199307
  H      -8.717912      6.156092      7.843341
  H      -6.357301      4.256504      9.685668
  H      -6.619214      0.397537      7.584776
  H      -5.997819      0.206480      9.244474
  H      -8.156643      1.359609      6.759836
  H     -10.514707      2.999755      4.905545
  N      -5.632309      0.636815      5.201552
93
Coordinates from ORCA-job orca E -6659.984144189484
  N      -3.122394     -0.798442      5.302754
  Mo     -4.108756      0.819576      5.889361
  N      -4.595586      0.855152      7.818448
  C      -3.577241      1.126662      8.830883
  C      -2.223348      0.593473      8.395388
  N      -1.932319      1.014829      7.020722
  C      -1.025050      0.125021      6.293731
  C      -1.756637     -1.091013      5.716028
  C      -1.626721      2.443971      6.870184
  C      -1.996913      2.909118      5.462651
  N      -3.329370      2.445231      5.072450
  H      -1.165174     -1.429832      4.841637
  H      -1.744778     -1.942550      6.425514
  H      -0.577362      0.703741      5.473323
  H      -0.190538     -0.211470      6.935124
  H      -1.953884      4.008978      5.435183
  H      -1.235695      2.554632      4.736303
  H      -2.248797      2.989211      7.598919
  H      -0.562873      2.666819      7.092366
  H      -3.852543      0.637579      9.783741
  H      -3.530922      2.203457      9.058964
  H      -2.258545     -0.516637      8.396926
  H      -1.431032      0.908826      9.107152
  C      -1.722234      3.501630     -0.216473
  C      -3.109266      2.917815     -0.136088
  O      -4.017244      3.390744     -0.809417
  C      -3.387725      1.718932      0.747185
  C      -4.720502      1.285974      0.812464
  C      -5.119795      0.194860      1.589244
  O      -6.410748     -0.186270      1.563411
  C      -4.152966     -0.444573      2.409169
  C      -4.599065     -1.462164      3.358706
  O      -5.713869     -1.993230      3.242172
  C      -3.718586     -1.890576      4.538664
  C      -2.812254     -0.059299      2.307887
  C      -2.414114      0.985025      1.480502
  O      -1.084741      1.322503      1.360887
  C      -8.428632      9.543253      3.350128
  C      -8.680746      8.090615      3.071745
  O      -9.718645      7.758170      2.448806
  C      -7.741004      7.077453      3.563121
  C      -6.546905      7.432920      4.223084
  C      -5.691851      6.472049      4.721285
  O      -4.502095      6.756369      5.351961
  C      -6.041026      5.105788      4.604116
  C      -5.163362      4.070805      5.261726
  O      -5.281336      3.790074      6.445928
  C      -4.125902      3.397756      4.356515
  C      -7.202935      4.727481      3.948607
  C      -8.057773      5.705693      3.405353
  O      -9.182296      5.313432      2.787689
  C     -11.639241      4.861749      5.332178
  C     -10.391807      5.416474      5.990164
  O     -10.171209      6.620655      5.962457
  C      -9.422645      4.492510      6.668240
  C      -8.591748      5.096916      7.615951
  C      -7.653305      4.365469      8.342179
  O      -6.916709      5.012135      9.258909
  C      -7.477634      2.966844      8.062740
  C      -6.416925      2.233858      8.765769
  O      -5.824359      2.762617      9.735353
  C      -5.957896      0.831029      8.347955
  C      -8.293975      2.372164      7.089020
  C      -9.278268      3.096508      6.416075
  O     -10.030784      2.363752      5.534095
  H      -1.335781      3.729917      0.786382
  H      -1.751814      4.402105     -0.841309
  H      -1.028019      2.766859     -0.646484
  H      -5.463397      1.828549      0.226214
  H      -6.465175     -0.992473      2.169144
  H      -4.356529     -2.526380      5.174502
  H      -2.917475     -2.550865      4.137197
  H      -2.053986     -0.585502      2.889233
  H      -0.563116      0.646154      1.824769
  H      -8.401957      9.710965      4.436777
  H      -7.459999      9.865607      2.944283
  H      -9.231804     10.142308      2.902551
  H      -6.291544      8.484523      4.343411
  H      -4.409204      7.717715      5.442650
  H      -4.679113      2.930949      3.519282
  H      -3.517442      4.204133      3.915437
  H      -7.481084      3.673039      3.876299
  H      -9.625195      6.191518      2.500037
  H     -11.393777      4.539488      4.305816
  H     -12.081263      4.018077      5.878595
  H     -12.365121      5.672265      5.234234
  H      -8.693104      6.173619      7.795416
  H      -6.332406      4.282816      9.651306
  H      -6.616746      0.384571      7.593120
  H      -5.989377      0.206825      9.262998
  H      -8.165172      1.321808      6.813873
  H     -10.539700      2.947813      4.951465
  N      -5.629556      0.627735      5.216728
93
Coordinates from ORCA-job orca E -6659.984158110385
  N      -3.132108     -0.812342      5.280437
  Mo     -4.120637      0.808212      5.872446
  N      -4.595360      0.852391      7.811763
  C      -3.572002      1.119277      8.815145
  C      -2.219311      0.589003      8.367160
  N      -1.938973      1.011914      6.992739
  C      -1.033941      0.125630      6.260057
  C      -1.768009     -1.108676      5.704971
  C      -1.641398      2.444282      6.842050
  C      -2.022432      2.912252      5.437088
  N      -3.350315      2.446912      5.045953
  H      -1.172724     -1.475506      4.832611
  H      -1.764585     -1.948173      6.443615
  H      -0.605653      0.705403      5.424277
  H      -0.186104     -0.198075      6.897641
  H      -1.991782      4.010848      5.413537
  H      -1.261930      2.564845      4.711086
  H      -2.261358      2.988645      7.574166
  H      -0.577396      2.667962      7.059939
  H      -3.845135      0.629253      9.767160
  H      -3.521731      2.195982      9.045320
  H      -2.248541     -0.518079      8.368681
  H      -1.423625      0.908376      9.070623
  C      -1.697359      3.530739     -0.140746
  C      -3.086522      2.935660     -0.076925
  O      -3.987860      3.434949     -0.741166
  C      -3.367148      1.740957      0.788320
  C      -4.699062      1.319403      0.847378
  C      -5.104405      0.211886      1.605719
  O      -6.393904     -0.164304      1.572513
  C      -4.145291     -0.445544      2.417778
  C      -4.603936     -1.492409      3.354620
  O      -5.721657     -2.040346      3.224964
  C      -3.733119     -1.905833      4.534498
  C      -2.800099     -0.051372      2.324014
  C      -2.397204      0.998338      1.510008
  O      -1.072250      1.309233      1.390127
  C      -8.437274      9.533649      3.318272
  C      -8.692267      8.081025      3.050758
  O      -9.725767      7.748234      2.425278
  C      -7.754126      7.073442      3.542142
  C      -6.555967      7.428215      4.200453
  C      -5.706936      6.464692      4.703914
  O      -4.513558      6.746011      5.333545
  C      -6.062199      5.103772      4.585385
  C      -5.182560      4.071381      5.234685
  O      -5.292989      3.797773      6.417658
  C      -4.151897      3.394375      4.323690
  C      -7.228545      4.728138      3.931788
  C      -8.080918      5.704139      3.388955
  O      -9.213655      5.313999      2.774890
  C     -11.611315      4.874449      5.321603
  C     -10.361526      5.419284      5.984102
  O     -10.127033      6.620430      5.938390
  C      -9.409015      4.487353      6.693752
  C      -8.577097      5.082011      7.653897
  C      -7.639709      4.350734      8.388955
  O      -6.901908      4.987633      9.317746
  C      -7.464347      2.966778      8.095777
  C      -6.393404      2.247363      8.769001
  O      -5.781644      2.784724      9.712952
  C      -5.951691      0.845167      8.352778
  C      -8.292248      2.368203      7.134568
  C      -9.278503      3.089818      6.458535
  O     -10.040781      2.355640      5.581645
  H      -1.317885      3.743561      0.868765
  H      -1.720722      4.444696     -0.746795
  H      -1.000577      2.803290     -0.583145
  H      -5.437926      1.873047      0.269685
  H      -6.451220     -0.965251      2.168234
  H      -4.374885     -2.529083      5.165556
  H      -2.938893     -2.565410      4.149396
  H      -2.047432     -0.594318      2.898731
  H      -0.559466      0.593522      1.830662
  H      -8.420232      9.709187      4.400866
  H      -7.465171      9.848022      2.921061
  H      -9.233107     10.132863      2.859292
  H      -6.293752      8.478155      4.317953
  H      -4.409368      7.713247      5.413429
  H      -4.716557      2.926252      3.493971
  H      -3.543521      4.192922      3.870611
  H      -7.510057      3.679423      3.857044
  H      -9.651949      6.194314      2.486848
  H     -11.351469      4.502683      4.303234
  H     -12.088671      4.063059      5.901027
  H     -12.316233      5.707878      5.177999
  H      -8.673403      6.151779      7.832738
  H      -6.309211      4.273969      9.695104
  H      -6.616350      0.406097      7.605688
  H      -5.987212      0.228318      9.268784
  H      -8.169365      1.320789      6.861086
  H     -10.560560      2.936110      4.995577
  N      -5.640518      0.607137      5.203063
93
Coordinates from ORCA-job orca E -6659.984900211598
  N      -3.131718     -0.827883      5.278131
  Mo     -4.133429      0.791019      5.883454
  N      -4.592183      0.831725      7.826154
  C      -3.555253      1.102898      8.821108
  C      -2.205948      0.576007      8.350915
  N      -1.940666      1.003183      6.979838
  C      -1.037740      0.121848      6.242104
  C      -1.769695     -1.119078      5.704175
  C      -1.648935      2.436645      6.830057
  C      -2.048635      2.910368      5.437780
  N      -3.376798      2.440127      5.062104
  H      -1.179066     -1.493923      4.838471
  H      -1.762336     -1.946419      6.452353
  H      -0.629532      0.701901      5.398171
  H      -0.177373     -0.190863      6.871423
  H      -2.021183      4.009783      5.421439
  H      -1.299318      2.575926      4.702832
  H      -2.257157      2.973238      7.568990
  H      -0.584218      2.662597      7.033682
  H      -3.819888      0.612873      9.780116
  H      -3.497798      2.186891      9.048327
  H      -2.231805     -0.519144      8.344617
  H      -1.403070      0.892765      9.040541
  C      -1.691215      3.528576     -0.121496
  C      -3.085068      2.951471     -0.044477
  O      -3.993988      3.482212     -0.686862
  C      -3.361244      1.756344      0.809462
  C      -4.693841      1.364790      0.880411
  C      -5.101585      0.256578      1.629184
  O      -6.395998     -0.101679      1.605332
  C      -4.143720     -0.438376      2.423007
  C      -4.605820     -1.492553      3.355269
  O      -5.724075     -2.002132      3.229669
  C      -3.733077     -1.923616      4.530107
  C      -2.790600     -0.044707      2.319606
  C      -2.384877      1.009459      1.512802
  O      -1.049116      1.326955      1.386005
  C      -8.417812      9.547891      3.267911
  C      -8.695189      8.080984      3.038686
  O      -9.737534      7.738575      2.433167
  C      -7.758659      7.077675      3.528669
  C      -6.556862      7.432240      4.183482
  C      -5.723976      6.455871      4.711135
  O      -4.542269      6.725843      5.357688
  C      -6.079718      5.099655      4.594113
  C      -5.199349      4.068651      5.235653
  O      -5.301483      3.797223      6.413813
  C      -4.181541      3.383932      4.332919
  C      -7.244077      4.731120      3.935534
  C      -8.096792      5.702752      3.392672
  O      -9.229079      5.314847      2.777241
  C     -11.597741      4.864087      5.305014
  C     -10.353364      5.411251      5.971348
  O     -10.119750      6.609883      5.927145
  C      -9.403487      4.483439      6.685975
  C      -8.563532      5.087694      7.633297
  C      -7.626731      4.358533      8.372306
  O      -6.885447      5.003890      9.296406
  C      -7.458632      2.963316      8.098021
  C      -6.387903      2.236659      8.786898
  O      -5.766956      2.787187      9.717978
  C      -5.946492      0.826983      8.380528
  C      -8.293091      2.360494      7.141288
  C      -9.280893      3.079580      6.466733
  O     -10.053464      2.336889      5.607271
  H      -1.293626      3.723191      0.881105
  H      -1.720564      4.449724     -0.716397
  H      -1.001719      2.801104     -0.580690
  H      -5.434184      1.934825      0.318545
  H      -6.456949     -0.913750      2.193138
  H      -4.375131     -2.556728      5.165544
  H      -2.939881     -2.586002      4.130241
  H      -2.033813     -0.592874      2.882558
  H      -0.531625      0.625645      1.813637
  H      -8.389236      9.755544      4.353165
  H      -7.440827      9.845848      2.845863
  H      -9.211168     10.141831      2.803945
  H      -6.284790      8.486081      4.289739
  H      -4.438562      7.694282      5.427188
  H      -4.746460      2.910429      3.513688
  H      -3.577738      4.184951      3.862693
  H      -7.525809      3.687863      3.859249
  H      -9.664917      6.193944      2.482906
  H     -11.340774      4.506285      4.298457
  H     -12.072118      4.050646      5.867281
  H     -12.300182      5.685627      5.168095
  H      -8.652371      6.162855      7.799216
  H      -6.293973      4.284021      9.698508
  H      -6.617263      0.381328      7.638626
  H      -5.975580      0.213975      9.304248
  H      -8.178536      1.306517      6.880555
  H     -10.584166      2.912219      5.034922
  N      -5.657704      0.584054      5.217426
93
Coordinates from ORCA-job orca E -6659.984249352550
  N      -3.148658     -0.822942      5.260607
  Mo     -4.147863      0.796707      5.882389
  N      -4.582060      0.833506      7.824614
  C      -3.534231      1.093677      8.802450
  C      -2.183116      0.580577      8.316633
  N      -1.940062      1.007531      6.944608
  C      -1.047711      0.126374      6.195258
  C      -1.787285     -1.112230      5.680810
  C      -1.642282      2.437547      6.785478
  C      -2.060044      2.909520      5.399971
  N      -3.400217      2.435478      5.060030
  H      -1.208476     -1.496914      4.825378
  H      -1.777222     -1.921553      6.433599
  H      -0.661868      0.700854      5.340997
  H      -0.172703     -0.178083      6.804586
  H      -2.019678      4.013341      5.380224
  H      -1.330404      2.573265      4.644289
  H      -2.231129      2.975850      7.534467
  H      -0.573814      2.663331      6.964076
  H      -3.783681      0.600820      9.744751
  H      -3.483070      2.162259      9.036836
  H      -2.198424     -0.505450      8.310793
  H      -1.374150      0.901148      8.992307
  C      -1.655850      3.563716      0.003064
  C      -3.054600      3.003079      0.059444
  O      -3.962106      3.536686     -0.582384
  C      -3.348876      1.756780      0.873852
  C      -4.687763      1.363958      0.923984
  C      -5.106372      0.241777      1.642446
  O      -6.406796     -0.118074      1.598691
  C      -4.152952     -0.464758      2.430024
  C      -4.618219     -1.491151      3.342612
  O      -5.740988     -2.008091      3.204526
  C      -3.745164     -1.923499      4.513037
  C      -2.802432     -0.103329      2.341068
  C      -2.386470      0.960717      1.560767
  O      -1.052121      1.253919      1.447132
  C      -8.427424      9.550209      3.245450
  C      -8.691721      8.093497      3.010247
  O      -9.734043      7.748284      2.415965
  C      -7.758516      7.093542      3.510650
  C      -6.553285      7.453315      4.157783
  C      -5.724925      6.478876      4.697975
  O      -4.545447      6.752459      5.342669
  C      -6.082243      5.120428      4.595876
  C      -5.198401      4.095015      5.230679
  O      -5.289845      3.833051      6.413166
  C      -4.198828      3.387437      4.331252
  C      -7.252538      4.743972      3.948133
  C      -8.105433      5.709587      3.401079
  O      -9.240610      5.312128      2.796551
  C     -11.601979      4.844952      5.300938
  C     -10.366121      5.386509      5.993734
  O     -10.138987      6.586384      5.945942
  C      -9.410604      4.469457      6.703553
  C      -8.560074      5.084111      7.630542
  C      -7.614973      4.368073      8.349542
  O      -6.865572      5.023990      9.255477
  C      -7.448711      2.968025      8.087283
  C      -6.380187      2.236804      8.795086
  O      -5.751900      2.792818      9.723446
  C      -5.935077      0.828519      8.387381
  C      -8.288053      2.365168      7.132264
  C      -9.283358      3.073645      6.476968
  O     -10.061329      2.329968      5.626860
  H      -1.255390      3.742550      1.006067
  H      -1.679093      4.483640     -0.575784
  H      -0.972310      2.842433     -0.458165
  H      -5.421425      1.955972      0.372562
  H      -6.480704     -0.955400      2.165388
  H      -4.387360     -2.569302      5.147822
  H      -2.942858     -2.578998      4.104781
  H      -2.052493     -0.669570      2.898092
  H      -0.544831      0.523711      1.851049
  H      -8.411480      9.747868      4.317553
  H      -7.456560      9.846238      2.842358
  H      -9.214694     10.145920      2.778533
  H      -6.274006      8.510681      4.247460
  H      -4.447409      7.715128      5.407118
  H      -4.763925      2.901964      3.523805
  H      -3.595528      4.188107      3.841204
  H      -7.544357      3.693213      3.890798
  H      -9.680645      6.183917      2.500406
  H     -11.320229      4.470872      4.296661
  H     -12.086196      4.042218      5.866643
  H     -12.311404      5.674919      5.135487
  H      -8.645984      6.158607      7.792152
  H      -6.272846      4.301973      9.665414
  H      -6.603702      0.387549      7.654331
  H      -5.958728      0.216423      9.303789
  H      -8.176264      1.314865      6.870575
  H     -10.601284      2.900142      5.072304
  N      -5.678712      0.594175      5.222834
93
Coordinates from ORCA-job orca E -6659.985705129929
  N      -3.146081     -0.824992      5.267449
  Mo     -4.143082      0.791729      5.898411
  N      -4.581995      0.809220      7.836532
  C      -3.535640      1.079252      8.822666
  C      -2.184963      0.567665      8.342083
  N      -1.939972      0.993504      6.960158
  C      -1.048951      0.107968      6.206661
  C      -1.789021     -1.125998      5.693483
  C      -1.639891      2.426978      6.807446
  C      -2.056579      2.907297      5.421859
  N      -3.398888      2.437828      5.083650
  H      -1.203674     -1.522294      4.841829
  H      -1.789174     -1.933309      6.452222
  H      -0.661261      0.682463      5.353884
  H      -0.177824     -0.202659      6.812089
  H      -2.014632      4.014765      5.405910
  H      -1.327779      2.566630      4.657208
  H      -2.229142      2.967570      7.563330
  H      -0.571386      2.644934      6.987395
  H      -3.782163      0.580154      9.774960
  H      -3.489843      2.158559      9.057269
  H      -2.193820     -0.533571      8.347275
  H      -1.379297      0.903650      9.024185
  C      -1.660096      3.588179     -0.020633
  C      -3.060294      3.044072      0.045466
  O      -3.971989      3.557361     -0.594823
  C      -3.357513      1.797822      0.858366
  C      -4.702364      1.402117      0.918041
  C      -5.119557      0.289799      1.639403
  O      -6.417380     -0.045049      1.607728
  C      -4.162942     -0.420418      2.418194
  C      -4.631263     -1.462695      3.334346
  O      -5.760910     -1.975653      3.199173
  C      -3.757747     -1.914616      4.506494
  C      -2.812705     -0.074787      2.317615
  C      -2.393947      0.994699      1.534843
  O      -1.054958      1.286718      1.409233
  C      -8.436143      9.528967      3.170142
  C      -8.698635      8.061263      2.958306
  O      -9.738094      7.702889      2.357439
  C      -7.768649      7.065330      3.488024
  C      -6.580069      7.436805      4.152493
  C      -5.743130      6.481196      4.701620
  O      -4.568842      6.775962      5.347928
  C      -6.090294      5.115368      4.611531
  C      -5.206539      4.092284      5.265359
  O      -5.299797      3.836869      6.447553
  C      -4.202028      3.380732      4.361123
  C      -7.246236      4.725691      3.950346
  C      -8.094685      5.685594      3.376189
  O      -9.208785      5.281589      2.750396
  C     -11.571347      4.860790      5.317768
  C     -10.330670      5.397686      6.001905
  O     -10.092294      6.595425      5.957730
  C      -9.388882      4.471219      6.714946
  C      -8.532916      5.078105      7.640873
  C      -7.595562      4.352471      8.362218
  O      -6.834826      5.003994      9.255772
  C      -7.443335      2.949676      8.104235
  C      -6.374524      2.215227      8.804463
  O      -5.747466      2.763677      9.741444
  C      -5.935625      0.804569      8.397994
  C      -8.291016      2.350212      7.158563
  C      -9.278592      3.071787      6.494741
  O     -10.062136      2.335638      5.641702
  H      -1.248745      3.749442      0.986201
  H      -1.679823      4.521866     -0.594870
  H      -0.990531      2.859564     -0.497725
  H      -5.437190      2.000121      0.374323
  H      -6.488439     -0.866849      2.176850
  H      -4.403519     -2.551273      5.138456
  H      -2.967791     -2.579377      4.095630
  H      -2.062890     -0.649594      2.868142
  H      -0.549525      0.548650      1.801861
  H      -8.424363      9.750239      4.251300
  H      -7.458521      9.826354      2.760630
  H      -9.225529     10.111099      2.685234
  H      -6.318573      8.490886      4.244171
  H      -4.474318      7.743103      5.401977
  H      -4.778776      2.891206      3.558343
  H      -3.594134      4.165908      3.866103
  H      -7.529411      3.668476      3.902032
  H      -9.652497      6.144007      2.445959
  H     -11.296466      4.469163      4.318387
  H     -12.070775      4.070401      5.894345
  H     -12.262429      5.698343      5.143829
  H      -8.605275      6.156625      7.794979
  H      -6.250614      4.275827      9.654972
  H      -6.610504      0.357888      7.663697
  H      -5.957448      0.192978      9.320500
  H      -8.189774      1.297505      6.900829
  H     -10.593987      2.919250      5.056062
  N      -5.667770      0.598663      5.234716
93
Coordinates from ORCA-job orca E -6659.986043078852
  N      -3.158043     -0.830278      5.263571
  Mo     -4.144763      0.782066      5.903014
  N      -4.579234      0.796225      7.846646
  C      -3.529837      1.062677      8.832997
  C      -2.176938      0.558618      8.349203
  N      -1.938353      0.987266      6.962934
  C      -1.052865      0.105938      6.196557
  C      -1.800653     -1.137126      5.696266
  C      -1.644318      2.417338      6.815822
  C      -2.068445      2.900334      5.436139
  N      -3.407319      2.428683      5.081172
  H      -1.213004     -1.555930      4.845434
  H      -1.810679     -1.935252      6.473971
  H      -0.678673      0.682819      5.334502
  H      -0.171294     -0.200210      6.791995
  H      -2.043383      3.997173      5.429425
  H      -1.331226      2.571891      4.679925
  H      -2.237291      2.949684      7.572495
  H      -0.574223      2.638763      6.996891
  H      -3.773324      0.555826      9.784797
  H      -3.487088      2.136006      9.077083
  H      -2.179645     -0.549799      8.358948
  H      -1.371048      0.903068      9.032721
  C      -1.681512      3.625498      0.008892
  C      -3.082835      3.059014      0.066602
  O      -3.986462      3.606223     -0.561211
  C      -3.371036      1.835912      0.874226
  C      -4.711987      1.446194      0.934976
  C      -5.129071      0.310951      1.643147
  O      -6.428011     -0.042974      1.608652
  C      -4.172284     -0.404423      2.414749
  C      -4.640015     -1.462035      3.325749
  O      -5.760441     -1.965922      3.183826
  C      -3.771542     -1.911860      4.498190
  C      -2.819901     -0.039652      2.316578
  C      -2.404762      1.036953      1.541562
  O      -1.066586      1.332178      1.415654
  C      -8.425912      9.517750      3.115447
  C      -8.689129      8.051698      2.905535
  O      -9.722249      7.699787      2.286760
  C      -7.766798      7.051328      3.455539
  C      -6.585220      7.424377      4.128443
  C      -5.744034      6.479538      4.677812
  O      -4.562824      6.783480      5.315713
  C      -6.093645      5.111389      4.596303
  C      -5.212027      4.090281      5.266490
  O      -5.299520      3.850155      6.463734
  C      -4.215632      3.367857      4.357104
  C      -7.245901      4.715210      3.932520
  C      -8.087955      5.676678      3.342271
  O      -9.199374      5.270795      2.712763
  C     -11.545662      4.862591      5.322978
  C     -10.296647      5.399692      5.991188
  O     -10.045649      6.599043      5.931087
  C      -9.367490      4.466724      6.719457
  C      -8.512216      5.067776      7.652952
  C      -7.581752      4.334654      8.391087
  O      -6.819628      4.978629      9.291308
  C      -7.431540      2.938442      8.126216
  C      -6.360226      2.209951      8.810611
  O      -5.731597      2.752787      9.747039
  C      -5.932081      0.794867      8.409567
  C      -8.281976      2.338313      7.183641
  C      -9.266938      3.063516      6.509957
  O     -10.059284      2.323418      5.669178
  H      -1.278037      3.784221      1.018489
  H      -1.697734      4.568685     -0.553209
  H      -1.006637      2.902579     -0.476984
  H      -5.449053      2.042474      0.397265
  H      -6.495570     -0.880402      2.168631
  H      -4.415815     -2.539069      5.121352
  H      -2.989208     -2.577047      4.097693
  H      -2.069244     -0.616075      2.860965
  H      -0.560221      0.595627      1.796879
  H      -8.429921      9.742424      4.194874
  H      -7.441168      9.810419      2.721806
  H      -9.207070     10.102307      2.614841
  H      -6.327038      8.476835      4.217411
  H      -4.462154      7.752145      5.365684
  H      -4.808006      2.876835      3.563663
  H      -3.609592      4.136591      3.854126
  H      -7.524041      3.661438      3.884778
  H      -9.637024      6.140834      2.393754
  H     -11.282326      4.454623      4.328555
  H     -12.055767      4.085411      5.915144
  H     -12.221748      5.703445      5.142674
  H      -8.579659      6.145732      7.803724
  H      -6.234004      4.256999      9.674872
  H      -6.613942      0.344528      7.676261
  H      -5.954027      0.184848      9.338341
  H      -8.184581      1.282914      6.931687
  H     -10.609671      2.895965      5.125212
  N      -5.675205      0.598528      5.245851
93
Coordinates from ORCA-job orca E -6659.986069053950
  N      -3.171697     -0.850651      5.252037
  Mo     -4.154079      0.767315      5.884104
  N      -4.587250      0.795848      7.839132
  C      -3.535749      1.057565      8.821802
  C      -2.184551      0.549790      8.328051
  N      -1.945442      0.977570      6.947003
  C      -1.064895      0.094683      6.174683
  C      -1.810578     -1.150500      5.686137
  C      -1.653443      2.411590      6.794762
  C      -2.086545      2.892667      5.405835
  N      -3.428204      2.419731      5.058361
  H      -1.227522     -1.572181      4.843333
  H      -1.815618     -1.935844      6.470632
  H      -0.708134      0.670627      5.307278
  H      -0.173172     -0.204176      6.760060
  H      -2.066926      3.996244      5.392854
  H      -1.351797      2.558425      4.643704
  H      -2.243772      2.951678      7.554906
  H      -0.582135      2.632592      6.971129
  H      -3.780861      0.549462      9.776288
  H      -3.487487      2.133849      9.070649
  H      -2.185372     -0.551280      8.331799
  H      -1.381611      0.887634      9.005052
  C      -1.620005      3.641735      0.060708
  C      -3.024552      3.082708      0.104796
  O      -3.913055      3.678481     -0.510104
  C      -3.330049      1.829839      0.892513
  C      -4.672815      1.450402      0.944850
  C      -5.102018      0.310299      1.638088
  O      -6.400863     -0.035332      1.594619
  C      -4.156973     -0.415898      2.406724
  C      -4.637538     -1.477384      3.310689
  O      -5.760276     -1.989936      3.159706
  C      -3.776370     -1.935668      4.486372
  C      -2.800313     -0.054527      2.318041
  C      -2.374134      1.018346      1.553283
  O      -1.033226      1.303705      1.435223
  C      -8.448014      9.498160      3.109358
  C      -8.720438      8.030997      2.921915
  O      -9.762254      7.672977      2.318351
  C      -7.785236      7.044502      3.451389
  C      -6.590456      7.427166      4.105500
  C      -5.751688      6.480563      4.659951
  O      -4.569175      6.782562      5.295997
  C      -6.103854      5.116417      4.580442
  C      -5.220447      4.095154      5.246434
  O      -5.293568      3.863809      6.432228
  C      -4.236306      3.365762      4.331260
  C      -7.262016      4.718091      3.925576
  C      -8.115803      5.667831      3.350006
  O      -9.246162      5.248742      2.745946
  C     -11.552123      4.879958      5.328969
  C     -10.308624      5.409712      6.019132
  O     -10.063178      6.608715      5.963842
  C      -9.372561      4.481024      6.746286
  C      -8.506183      5.092300      7.662475
  C      -7.568630      4.362139      8.401292
  O      -6.797778      5.018412      9.289149
  C      -7.425079      2.957318      8.151174
  C      -6.347099      2.230776      8.817672
  O      -5.704999      2.778219      9.737108
  C      -5.932617      0.819268      8.408459
  C      -8.287926      2.346338      7.228952
  C      -9.278358      3.068941      6.556084
  O     -10.080299      2.319350      5.731680
  H      -1.222729      3.786354      1.069261
  H      -1.624265      4.584174     -0.490194
  H      -0.948729      2.922795     -0.424156
  H      -5.400052      2.061565      0.412262
  H      -6.475748     -0.869689      2.147753
  H      -4.422006     -2.583055      5.115523
  H      -2.978243     -2.598788      4.073403
  H      -2.057829     -0.635968      2.861797
  H      -0.537314      0.549507      1.801469
  H      -8.434983      9.738160      4.188344
  H      -7.465212      9.783072      2.697680
  H      -9.237076     10.075831      2.612079
  H      -6.322802      8.485450      4.181620
  H      -4.471798      7.744131      5.349689
  H      -4.836294      2.875741      3.540546
  H      -3.629951      4.136321      3.819459
  H      -7.537030      3.671501      3.875660
  H      -9.687535      6.116720      2.429657
  H     -11.276815      4.479780      4.335255
  H     -12.066027      4.104532      5.909359
  H     -12.234076      5.718373      5.144655
  H      -8.569353      6.176013      7.800158
  H      -6.206149      4.297166      9.687683
  H      -6.613479      0.388063      7.681296
  H      -5.966896      0.215382      9.323779
  H      -8.195549      1.283257      6.991315
  H     -10.635940      2.896917      5.172729
  N      -5.685683      0.568461      5.231330
93
Coordinates from ORCA-job orca E -6659.986234061712
  N      -3.170773     -0.851954      5.247516
  Mo     -4.162210      0.763690      5.892107
  N      -4.571042      0.787664      7.847397
  C      -3.507503      1.048547      8.816268
  C      -2.159246      0.549752      8.300718
  N      -1.939332      0.984280      6.924194
  C      -1.063255      0.106536      6.146772
  C      -1.809570     -1.145923      5.678956
  C      -1.650912      2.416517      6.768865
  C      -2.101024      2.898341      5.393800
  N      -3.443260      2.419997      5.064830
  H      -1.234685     -1.575655      4.840832
  H      -1.808201     -1.917904      6.471647
  H      -0.729398      0.679396      5.269138
  H      -0.157570     -0.179670      6.720509
  H      -2.080608      3.998988      5.388257
  H      -1.379726      2.577700      4.624815
  H      -2.227508      2.951756      7.532678
  H      -0.578486      2.643800      6.928443
  H      -3.742079      0.541553      9.770051
  H      -3.455569      2.123753      9.062637
  H      -2.157167     -0.538994      8.296120
  H      -1.346918      0.885597      8.965414
  C      -1.645162      3.644442      0.121794
  C      -3.045991      3.103724      0.166652
  O      -3.952835      3.641242     -0.454244
  C      -3.350148      1.834395      0.936942
  C      -4.695803      1.450963      0.989019
  C      -5.117931      0.318342      1.675019
  O      -6.414935     -0.013979      1.633669
  C      -4.168556     -0.422505      2.434248
  C      -4.644620     -1.485016      3.332082
  O      -5.767050     -2.007093      3.182075
  C      -3.773554     -1.941338      4.496516
  C      -2.812827     -0.068745      2.343069
  C      -2.387424      1.017968      1.587002
  O      -1.044849      1.303161      1.465335
  C      -8.427392      9.524524      3.113912
  C      -8.701109      8.061945      2.916309
  O      -9.747992      7.704439      2.326961
  C      -7.767704      7.075482      3.437035
  C      -6.567990      7.445768      4.089276
  C      -5.746743      6.481417      4.661143
  O      -4.570320      6.764189      5.309444
  C      -6.103474      5.125324      4.580822
  C      -5.223877      4.102978      5.236579
  O      -5.294539      3.875763      6.429739
  C      -4.251939      3.359304      4.329957
  C      -7.263743      4.742068      3.923009
  C      -8.111484      5.697065      3.346455
  O      -9.244026      5.287527      2.741636
  C     -11.540101      4.846084      5.289237
  C     -10.316450      5.376993      6.008724
  O     -10.078474      6.577043      5.961712
  C      -9.382497      4.457208      6.735018
  C      -8.518743      5.073809      7.650223
  C      -7.575964      4.357954      8.374019
  O      -6.811352      5.015048      9.270046
  C      -7.422246      2.956825      8.119085
  C      -6.340653      2.232692      8.804915
  O      -5.696057      2.795234      9.718320
  C      -5.918376      0.804253      8.422633
  C      -8.282221      2.344519      7.189941
  C      -9.278724      3.052967      6.533845
  O     -10.075422      2.300724      5.706314
  H      -1.235050      3.768662      1.137317
  H      -1.657065      4.600141     -0.418723
  H      -0.979295      2.926201     -0.384195
  H      -5.426952      2.071655      0.466006
  H      -6.489789     -0.852015      2.178358
  H      -4.411074     -2.591083      5.128614
  H      -2.978849     -2.599990      4.075336
  H      -2.066828     -0.660460      2.880405
  H      -0.545895      0.528780      1.811015
  H      -8.417671      9.756260      4.187657
  H      -7.445521      9.807665      2.708559
  H      -9.212360     10.106820      2.622342
  H      -6.289484      8.501670      4.161957
  H      -4.458179      7.737298      5.338940
  H      -4.848370      2.860429      3.551367
  H      -3.649241      4.128277      3.801228
  H      -7.551115      3.696283      3.878224
  H      -9.684486      6.153316      2.427234
  H     -11.236816      4.428946      4.309271
  H     -12.072758      4.080072      5.867518
  H     -12.214932      5.689880      5.073431
  H      -8.587456      6.150535      7.797101
  H      -6.212191      4.298282      9.670390
  H      -6.607624      0.346268      7.695163
  H      -5.938412      0.203654      9.362185
  H      -8.186835      1.286287      6.945352
  H     -10.644175      2.871173      5.166184
  N      -5.693693      0.568890      5.245450
93
Coordinates from ORCA-job orca E -6659.986469795410
  N      -3.175806     -0.846267      5.246800
  Mo     -4.170511      0.764556      5.902433
  N      -4.574549      0.769204      7.850188
  C      -3.510396      1.029860      8.819538
  C      -2.158192      0.546746      8.309948
  N      -1.946325      0.984031      6.924735
  C      -1.072863      0.104345      6.143644
  C      -1.821368     -1.150326      5.685911
  C      -1.654369      2.422124      6.770493
  C      -2.109221      2.910642      5.397286
  N      -3.454482      2.426921      5.081762
  H      -1.242942     -1.597678      4.851116
  H      -1.831217     -1.917892      6.489278
  H      -0.743101      0.674654      5.260264
  H      -0.166215     -0.181358      6.713411
  H      -2.083630      4.018500      5.395951
  H      -1.397052      2.591997      4.613070
  H      -2.223770      2.958660      7.542861
  H      -0.580993      2.647499      6.923938
  H      -3.735681      0.512685      9.761496
  H      -3.472928      2.101424      9.072164
  H      -2.143269     -0.551039      8.312608
  H      -1.347454      0.897938      8.980450
  C      -1.604998      3.643468      0.122305
  C      -3.015541      3.115008      0.171835
  O      -3.923192      3.677166     -0.439546
  C      -3.323890      1.860962      0.937263
  C      -4.673811      1.496904      0.987650
  C      -5.109784      0.355002      1.660896
  O      -6.417604      0.019974      1.611089
  C      -4.164511     -0.400897      2.414733
  C      -4.650162     -1.455649      3.305012
  O      -5.776744     -1.948222      3.147338
  C      -3.792244     -1.922448      4.475696
  C      -2.806408     -0.069807      2.323925
  C      -2.371182      1.016687      1.576857
  O      -1.028667      1.275383      1.456891
  C      -8.453105      9.512501      3.027914
  C      -8.717460      8.038520      2.856448
  O      -9.747607      7.671327      2.252255
  C      -7.794701      7.050971      3.417757
  C      -6.613490      7.430590      4.088282
  C      -5.787026      6.479114      4.671531
  O      -4.622685      6.779290      5.328351
  C      -6.129576      5.114298      4.600253
  C      -5.243257      4.102710      5.258685
  O      -5.313983      3.878549      6.452294
  C      -4.268430      3.356687      4.352350
  C      -7.282144      4.712826      3.938724
  C      -8.125016      5.664998      3.338482
  O      -9.233981      5.251752      2.710658
  C     -11.510177      4.869015      5.344991
  C     -10.267769      5.405185      6.022513
  O     -10.016267      6.600623      5.974694
  C      -9.347738      4.472948      6.752219
  C      -8.477431      5.072192      7.669728
  C      -7.547784      4.339621      8.396361
  O      -6.772358      4.982739      9.283802
  C      -7.413047      2.936663      8.146130
  C      -6.342654      2.193575      8.840456
  O      -5.688949      2.743385      9.755341
  C      -5.922917      0.782583      8.427943
  C      -8.279506      2.343267      7.212980
  C      -9.263572      3.070353      6.551996
  O     -10.067380      2.338362      5.717184
  H      -1.184079      3.767616      1.131161
  H      -1.613826      4.596337     -0.416858
  H      -0.946304      2.920456     -0.384397
  H      -5.401537      2.125154      0.469751
  H      -6.502756     -0.826950      2.146675
  H      -4.444138     -2.551877      5.088395
  H      -3.019425     -2.589635      4.068807
  H      -2.065917     -0.679840      2.853782
  H      -0.536697      0.513203      1.800854
  H      -8.473555      9.766248      4.095808
  H      -7.465282      9.790387      2.638972
  H      -9.222023     10.087333      2.505791
  H      -6.349803      8.486742      4.159595
  H      -4.528338      7.747023      5.358865
  H      -4.869565      2.851432      3.580149
  H      -3.663030      4.115924      3.817464
  H      -7.569058      3.651601      3.911234
  H      -9.673267      6.116894      2.379627
  H     -11.238502      4.425906      4.368524
  H     -12.044599      4.117594      5.953289
  H     -12.166262      5.717628      5.129134
  H      -8.529671      6.150161      7.812101
  H      -6.187065      4.255569      9.677088
  H      -6.605431      0.350172      7.704013
  H      -5.945984      0.171167      9.345801
  H      -8.199452      1.287985      6.966999
  H     -10.624731      2.924262      5.163153
  N      -5.704080      0.582487      5.253752
93
Coordinates from ORCA-job orca E -6659.986737689140
  N      -3.182692     -0.851264      5.256007
  Mo     -4.156684      0.770805      5.910870
  N      -4.567336      0.766085      7.859219
  C      -3.501741      1.027553      8.830569
  C      -2.153655      0.534034      8.319155
  N      -1.935912      0.967720      6.929263
  C      -1.070315      0.083098      6.141676
  C      -1.828150     -1.163432      5.689222
  C      -1.637280      2.394171      6.785961
  C      -2.089637      2.895044      5.427695
  N      -3.434375      2.427077      5.103491
  H      -1.252195     -1.620697      4.855963
  H      -1.843408     -1.927124      6.495780
  H      -0.738445      0.649988      5.259525
  H      -0.165843     -0.210360      6.703045
  H      -2.066301      3.993065      5.437780
  H      -1.372826      2.579298      4.647466
  H      -2.207185      2.922851      7.559711
  H      -0.564445      2.603822      6.939635
  H      -3.728607      0.509073      9.780842
  H      -3.458694      2.102211      9.085237
  H      -2.144048     -0.574354      8.328276
  H      -1.343310      0.888246      8.990925
  C      -1.661737      3.693069      0.127351
  C      -3.071453      3.148497      0.182433
  O      -3.968384      3.759328     -0.410155
  C      -3.373231      1.884371      0.944205
  C      -4.720592      1.511475      1.004398
  C      -5.149134      0.360902      1.676309
  O      -6.448558      0.034729      1.641216
  C      -4.198398     -0.387278      2.419867
  C      -4.674206     -1.448603      3.313000
  O      -5.803148     -1.948102      3.160359
  C      -3.805704     -1.924697      4.478771
  C      -2.844187     -0.049531      2.319986
  C      -2.417104      1.040845      1.572552
  O      -1.072239      1.322265      1.445827
  C      -8.444346      9.493187      3.009145
  C      -8.702408      8.019657      2.841971
  O      -9.736680      7.644159      2.240791
  C      -7.777944      7.037423      3.415282
  C      -6.597203      7.433790      4.080096
  C      -5.752511      6.507893      4.650088
  O      -4.574726      6.836414      5.282305
  C      -6.097912      5.132649      4.598066
  C      -5.214946      4.119273      5.277438
  O      -5.289799      3.900984      6.474877
  C      -4.241915      3.361867      4.371912
  C      -7.246131      4.717487      3.936723
  C      -8.092927      5.658564      3.329805
  O      -9.195559      5.234696      2.700103
  C     -11.493997      4.852590      5.271489
  C     -10.268611      5.382530      5.991277
  O     -10.029115      6.581619      5.953715
  C      -9.351665      4.448406      6.746184
  C      -8.490082      5.057286      7.672065
  C      -7.554299      4.332798      8.407119
  O      -6.781884      4.989489      9.288374
  C      -7.406283      2.931157      8.154233
  C      -6.326591      2.206910      8.832198
  O      -5.677002      2.764926      9.743939
  C      -5.913697      0.784685      8.439936
  C      -8.266470      2.322047      7.224508
  C      -9.255302      3.041775      6.549915
  O     -10.052084      2.296289      5.716563
  H      -1.244368      3.818252      1.127745
  H      -1.669979      4.645487     -0.407973
  H      -1.002740      2.977186     -0.376705
  H      -5.450133      2.140472      0.495595
  H      -6.521544     -0.812336      2.177693
  H      -4.454613     -2.566712      5.100817
  H      -3.023480     -2.590031      4.056041
  H      -2.099337     -0.647213      2.845041
  H      -0.576618      0.559436      1.778948
  H      -8.460072      9.752304      4.082518
  H      -7.456998      9.777193      2.616088
  H      -9.221932     10.058350      2.483599
  H      -6.342095      8.489341      4.147259
  H      -4.482025      7.800788      5.313328
  H      -4.847654      2.851918      3.602157
  H      -3.636215      4.114776      3.833776
  H      -7.520993      3.659631      3.908351
  H      -9.644650      6.085617      2.375216
  H     -11.190981      4.414676      4.297822
  H     -12.041607      4.102546      5.859372
  H     -12.155648      5.700258      5.040383
  H      -8.550279      6.141200      7.805932
  H      -6.189104      4.272616      9.668778
  H      -6.610879      0.335511      7.717627
  H      -5.932010      0.180500      9.375257
  H      -8.174395      1.263877      6.981609
  H     -10.627730      2.865588      5.198024
  N      -5.688131      0.600420      5.253296
93
Coordinates from ORCA-job orca E -6659.986928528730
  N      -3.196402     -0.862201      5.246045
  Mo     -4.169996      0.755866      5.892418
  N      -4.579109      0.765435      7.849154
  C      -3.513107      1.017498      8.820422
  C      -2.161295      0.531618      8.305406
  N      -1.944329      0.970749      6.923099
  C      -1.080776      0.092163      6.127287
  C      -1.834269     -1.160591      5.679100
  C      -1.653804      2.402055      6.775053
  C      -2.115197      2.893946      5.400444
  N      -3.462441      2.414287      5.073808
  H      -1.262431     -1.612853      4.847858
  H      -1.839802     -1.916929      6.487794
  H      -0.766825      0.662238      5.240566
  H      -0.163612     -0.191541      6.679288
  H      -2.103225      3.996944      5.401804
  H      -1.393618      2.575298      4.619250
  H      -2.227505      2.935534      7.549264
  H      -0.578439      2.623176      6.929389
  H      -3.740312      0.491728      9.765221
  H      -3.472585      2.084168      9.087452
  H      -2.146573     -0.568949      8.304505
  H      -1.355242      0.876991      8.976428
  C      -1.578567      3.663066      0.163811
  C      -2.991385      3.127966      0.190964
  O      -3.877663      3.707287     -0.420118
  C      -3.313598      1.874765      0.944474
  C      -4.664196      1.507211      0.988313
  C      -5.105213      0.358792      1.653524
  O      -6.408425      0.026337      1.602851
  C      -4.166545     -0.395016      2.406539
  C      -4.658037     -1.466671      3.296422
  O      -5.778793     -1.961342      3.133138
  C      -3.801402     -1.937769      4.470254
  C      -2.805006     -0.049632      2.323798
  C      -2.365599      1.037721      1.582302
  O      -1.020834      1.304016      1.465369
  C      -8.478497      9.475846      3.027036
  C      -8.742934      8.010394      2.854940
  O      -9.785689      7.641802      2.257107
  C      -7.808201      7.031267      3.409020
  C      -6.618901      7.425904      4.062744
  C      -5.775323      6.494715      4.632529
  O      -4.590366      6.816127      5.257536
  C      -6.120805      5.127564      4.574464
  C      -5.235675      4.114641      5.252683
  O      -5.294154      3.907055      6.448623
  C      -4.275525      3.354960      4.341339
  C      -7.272981      4.715736      3.919013
  C      -8.128694      5.654616      3.325239
  O      -9.252316      5.223673      2.722079
  C     -11.512863      4.889979      5.337533
  C     -10.280893      5.413130      6.053660
  O     -10.030114      6.618201      6.000712
  C      -9.349932      4.482191      6.771840
  C      -8.478943      5.086137      7.687326
  C      -7.542603      4.353066      8.420332
  O      -6.765586      5.001606      9.307661
  C      -7.403190      2.951748      8.164189
  C      -6.322880      2.221809      8.827573
  O      -5.673142      2.764583      9.749724
  C      -5.922180      0.799703      8.428150
  C      -8.271074      2.348396      7.240837
  C      -9.259938      3.074545      6.572192
  O     -10.063578      2.332214      5.744614
  H      -1.178973      3.769934      1.188080
  H      -1.562619      4.629688     -0.361081
  H      -0.923030      2.941638     -0.350131
  H      -5.386041      2.137052      0.471382
  H      -6.492154     -0.831855      2.133359
  H      -4.449190     -2.590301      5.090265
  H      -3.005276     -2.599515      4.050827
  H      -2.069585     -0.653243      2.855047
  H      -0.537895      0.503119      1.783527
  H      -8.479960      9.728507      4.099456
  H      -7.493072      9.756495      2.627567
  H      -9.263684     10.044673      2.512153
  H      -6.357878      8.483665      4.124143
  H      -4.484464      7.789368      5.277152
  H      -4.889671      2.850584      3.573197
  H      -3.674310      4.107829      3.801188
  H      -7.538997      3.670709      3.878751
  H      -9.700160      6.083938      2.395196
  H     -11.222649      4.477635      4.358806
  H     -12.049719      4.129882      5.912818
  H     -12.180924      5.729752      5.131826
  H      -8.537063      6.165977      7.830913
  H      -6.171195      4.278101      9.697847
  H      -6.615171      0.364364      7.705880
  H      -5.953337      0.197671      9.351514
  H      -8.184558      1.288005      6.998237
  H     -10.637730      2.912954      5.215828
  N      -5.707016      0.574781      5.244003
93
Coordinates from ORCA-job orca E -6659.986648688798
  N      -3.190002     -0.865933      5.238635
  Mo     -4.175635      0.745371      5.889100
  N      -4.575028      0.757175      7.847740
  C      -3.505490      1.012310      8.817916
  C      -2.154337      0.529930      8.290714
  N      -1.942779      0.977761      6.915986
  C      -1.077836      0.105030      6.119083
  C      -1.827213     -1.161128      5.680917
  C      -1.660495      2.413572      6.765645
  C      -2.129291      2.902458      5.391083
  N      -3.472686      2.413506      5.063449
  H      -1.253714     -1.622525      4.851234
  H      -1.832508     -1.910832      6.501542
  H      -0.780162      0.675776      5.223090
  H      -0.150125     -0.166777      6.668775
  H      -2.125240      4.003319      5.397456
  H      -1.409482      2.596471      4.612676
  H      -2.232185      2.947638      7.538939
  H      -0.584389      2.646372      6.917518
  H      -3.733069      0.487807      9.771450
  H      -3.459631      2.087015      9.080669
  H      -2.140775     -0.560094      8.278233
  H      -1.344734      0.868012      8.958641
  C      -1.589188      3.677212      0.172586
  C      -2.996075      3.147187      0.212976
  O      -3.896837      3.726489     -0.390464
  C      -3.313052      1.855487      0.958868
  C      -4.661739      1.488898      1.003492
  C      -5.096506      0.341355      1.665054
  O      -6.396448      0.011146      1.608748
  C      -4.155068     -0.417158      2.418146
  C      -4.644893     -1.487195      3.304450
  O      -5.763425     -2.010499      3.133329
  C      -3.790992     -1.941422      4.475810
  C      -2.794650     -0.070924      2.336811
  C      -2.359451      1.015073      1.595556
  O      -1.013236      1.285323      1.485139
  C      -8.460437      9.502891      3.019999
  C      -8.736533      8.033213      2.852395
  O      -9.783683      7.666653      2.263176
  C      -7.799051      7.053952      3.389686
  C      -6.608216      7.433499      4.047710
  C      -5.784022      6.478490      4.636859
  O      -4.618145      6.769161      5.295276
  C      -6.127756      5.122818      4.565785
  C      -5.247017      4.109304      5.235315
  O      -5.304675      3.910477      6.435537
  C      -4.291552      3.341512      4.326377
  C      -7.287226      4.720521      3.914255
  C      -8.137998      5.667798      3.321167
  O      -9.273978      5.238351      2.729920
  C     -11.501450      4.889903      5.341942
  C     -10.273993      5.415924      6.053381
  O     -10.028054      6.613428      6.025318
  C      -9.351585      4.483544      6.770704
  C      -8.478975      5.084420      7.684709
  C      -7.543299      4.353424      8.408532
  O      -6.768288      4.996065      9.305235
  C      -7.404228      2.953714      8.148259
  C      -6.324333      2.217267      8.820871
  O      -5.667104      2.763608      9.735157
  C      -5.921146      0.791140      8.424388
  C      -8.275311      2.355291      7.223410
  C      -9.264940      3.077682      6.569714
  O     -10.070759      2.336669      5.745234
  H      -1.172125      3.789695      1.184299
  H      -1.593643      4.631108     -0.357496
  H      -0.932521      2.959240     -0.338424
  H      -5.385460      2.132885      0.490663
  H      -6.478768     -0.829934      2.137203
  H      -4.436014     -2.581784      5.086502
  H      -3.005862     -2.599755      4.068717
  H      -2.055694     -0.679273      2.867868
  H      -0.519591      0.520692      1.813546
  H      -8.457761      9.761655      4.093009
  H      -7.471093      9.777218      2.611997
  H      -9.244552     10.074092      2.510077
  H      -6.338588      8.491334      4.110427
  H      -4.521872      7.730092      5.324874
  H      -4.907933      2.834207      3.567229
  H      -3.689704      4.088708      3.776687
  H      -7.572267      3.667129      3.888108
  H      -9.708645      6.113788      2.387250
  H     -11.205432      4.438048      4.372508
  H     -12.060117      4.148401      5.944015
  H     -12.148190      5.745311      5.102739
  H      -8.535477      6.159429      7.835434
  H      -6.170495      4.273673      9.697533
  H      -6.612463      0.352746      7.698442
  H      -5.952280      0.186181      9.352007
  H      -8.194025      1.296235      6.978964
  H     -10.653057      2.919027      5.224806
  N      -5.713709      0.562312      5.250858
93
Coordinates from ORCA-job orca E -6659.987331494955
  N      -3.202671     -0.870313      5.255306
  Mo     -4.177909      0.753167      5.913797
  N      -4.565017      0.750054      7.870666
  C      -3.490749      1.002709      8.827962
  C      -2.145161      0.522059      8.295448
  N      -1.944922      0.963848      6.908339
  C      -1.090465      0.079101      6.109899
  C      -1.847714     -1.174700      5.686588
  C      -1.647824      2.398559      6.757054
  C      -2.120690      2.901608      5.399314
  N      -3.466210      2.423236      5.097458
  H      -1.283058     -1.642898      4.863884
  H      -1.855633     -1.918178      6.504156
  H      -0.791711      0.639597      5.213535
  H      -0.167323     -0.199489      6.651390
  H      -2.101951      4.006735      5.413082
  H      -1.418574      2.594349      4.603870
  H      -2.202760      2.933755      7.540241
  H      -0.573177      2.613091      6.894046
  H      -3.707312      0.475413      9.767479
  H      -3.449567      2.072202      9.092842
  H      -2.128929     -0.576214      8.292409
  H      -1.329349      0.872874      8.957830
  C      -1.605052      3.690166      0.188614
  C      -3.019834      3.172664      0.242660
  O      -3.921362      3.782882     -0.340240
  C      -3.333273      1.903961      0.981617
  C      -4.684164      1.551599      1.034476
  C      -5.126660      0.398960      1.685398
  O      -6.435155      0.070615      1.635802
  C      -4.187274     -0.378160      2.419089
  C      -4.678235     -1.439047      3.298638
  O      -5.808245     -1.931634      3.133849
  C      -3.822880     -1.935359      4.465889
  C      -2.829737     -0.061653      2.325580
  C      -2.385998      1.040285      1.595947
  O      -1.040525      1.294302      1.473390
  C      -8.482220      9.478322      2.978455
  C      -8.732513      8.003655      2.827671
  O      -9.761089      7.617201      2.234560
  C      -7.796427      7.039523      3.388648
  C      -6.612244      7.439642      4.045602
  C      -5.781979      6.500799      4.644521
  O      -4.615702      6.819492      5.291199
  C      -6.120660      5.131420      4.595566
  C      -5.234442      4.125506      5.269224
  O      -5.293227      3.924954      6.467300
  C      -4.280698      3.348315      4.361306
  C      -7.263961      4.720815      3.929135
  C      -8.114733      5.656958      3.320207
  O      -9.220674      5.230498      2.696520
  C     -11.465594      4.859353      5.282596
  C     -10.253769      5.391613      6.020476
  O     -10.021221      6.589494      6.002085
  C      -9.336995      4.459223      6.768425
  C      -8.473372      5.067641      7.691037
  C      -7.535506      4.346141      8.415499
  O      -6.763866      4.999689      9.301468
  C      -7.389145      2.942585      8.163488
  C      -6.311551      2.208814      8.851054
  O      -5.647753      2.774272      9.745207
  C      -5.906467      0.782547      8.461358
  C      -8.252445      2.336302      7.233931
  C      -9.241445      3.053120      6.570176
  O     -10.034555      2.310290      5.730884
  H      -1.178100      3.790863      1.189254
  H      -1.608940      4.654157     -0.333715
  H      -0.953274      2.971524     -0.334300
  H      -5.406866      2.194252      0.534765
  H      -6.521219     -0.779506      2.156677
  H      -4.478462     -2.582088      5.076302
  H      -3.045668     -2.601546      4.036409
  H      -2.094750     -0.687176      2.841170
  H      -0.556605      0.509585      1.779629
  H      -8.504474      9.746618      4.041999
  H      -7.498438      9.760287      2.588716
  H      -9.256840     10.035190      2.447100
  H      -6.350225      8.500794      4.096841
  H      -4.511468      7.798939      5.286446
  H      -4.898891      2.828592      3.609151
  H      -3.676067      4.090065      3.798693
  H      -7.539965      3.662473      3.908222
  H      -9.673744      6.079566      2.366469
  H     -11.148116      4.398398      4.322059
  H     -12.032686      4.123028      5.876101
  H     -12.113569      5.712313      5.023572
  H      -8.533438      6.148849      7.830138
  H      -6.166116      4.283174      9.684000
  H      -6.606169      0.338148      7.743706
  H      -5.924790      0.180584      9.396988
  H      -8.164381      1.278366      6.989733
  H     -10.615980      2.889153      5.201563
  N      -5.708892      0.583447      5.268550
93
Coordinates from ORCA-job orca E -6659.986005366537
  N      -3.202355     -0.862461      5.245801
  Mo     -4.169677      0.764065      5.897075
  N      -4.567106      0.752060      7.844910
  C      -3.492926      1.004750      8.811273
  C      -2.142497      0.528107      8.289071
  N      -1.936087      0.972007      6.901594
  C      -1.082510      0.089218      6.099627
  C      -1.844057     -1.171090      5.681451
  C      -1.639599      2.397961      6.759915
  C      -2.116461      2.905244      5.411193
  N      -3.464372      2.425273      5.103002
  H      -1.274295     -1.655056      4.853619
  H      -1.858365     -1.914198      6.512200
  H      -0.785658      0.649163      5.197907
  H      -0.157203     -0.188122      6.638611
  H      -2.101010      4.003271      5.433447
  H      -1.409988      2.606784      4.617792
  H      -2.194692      2.920800      7.544255
  H      -0.562477      2.612969      6.895497
  H      -3.708545      0.471744      9.755057
  H      -3.456353      2.076238      9.079418
  H      -2.120700     -0.579269      8.292350
  H      -1.333534      0.884592      8.961743
  C      -1.598609      3.683348      0.211945
  C      -3.013566      3.157283      0.242581
  O      -3.906322      3.743268     -0.355854
  C      -3.335399      1.896758      0.980937
  C      -4.690599      1.528342      1.024788
  C      -5.132117      0.378158      1.678068
  O      -6.430130      0.074531      1.632708
  C      -4.192497     -0.387727      2.419857
  C      -4.682342     -1.453087      3.303039
  O      -5.807216     -1.949382      3.135901
  C      -3.819457     -1.932902      4.469168
  C      -2.831582     -0.054902      2.334785
  C      -2.388418      1.042597      1.603990
  O      -1.039924      1.311444      1.486590
  C      -8.472007      9.487263      2.961000
  C      -8.736848      8.008045      2.823020
  O      -9.775773      7.626300      2.235844
  C      -7.812654      7.026313      3.408659
  C      -6.624620      7.431824      4.058857
  C      -5.770061      6.517458      4.623738
  O      -4.585540      6.858486      5.240925
  C      -6.114534      5.140437      4.585717
  C      -5.228727      4.134842      5.263933
  O      -5.292665      3.933283      6.461692
  C      -4.272862      3.359006      4.364492
  C      -7.273655      4.711101      3.943321
  C      -8.129502      5.641816      3.340815
  O      -9.236553      5.209594      2.721784
  C     -11.474813      4.875980      5.291769
  C     -10.256225      5.400511      6.025386
  O     -10.013103      6.607125      5.990410
  C      -9.341502      4.460403      6.770310
  C      -8.473726      5.060597      7.694408
  C      -7.538122      4.329602      8.425962
  O      -6.757444      4.979496      9.303732
  C      -7.396114      2.928652      8.171184
  C      -6.314985      2.196729      8.843076
  O      -5.653613      2.743742      9.756492
  C      -5.911318      0.784953      8.427577
  C      -8.262796      2.330401      7.240164
  C      -9.250342      3.055896      6.569960
  O     -10.050439      2.317797      5.736427
  H      -1.187645      3.782397      1.230388
  H      -1.586348      4.652721     -0.305031
  H      -0.948839      2.964858     -0.309782
  H      -5.411828      2.168969      0.519530
  H      -6.514408     -0.797205      2.150961
  H      -4.469013     -2.581978      5.084119
  H      -3.034616     -2.594034      4.042273
  H      -2.094578     -0.662289      2.858771
  H      -0.557154      0.500881      1.781688
  H      -8.499680      9.768845      4.026238
  H      -7.479308      9.756249      2.571055
  H      -9.240709     10.048830      2.419052
  H      -6.368540      8.488866      4.114291
  H      -4.505092      7.806332      5.277438
  H      -4.881141      2.843192      3.608170
  H      -3.672204      4.106901      3.810975
  H      -7.549325      3.651055      3.925565
  H      -9.692291      6.054224      2.397775
  H     -11.169396      4.449192      4.330643
  H     -12.029466      4.129792      5.864766
  H     -12.129406      5.713982      5.061733
  H      -8.528966      6.143257      7.830703
  H      -6.161977      4.257852      9.681545
  H      -6.603588      0.366489      7.708036
  H      -5.942910      0.172275      9.339328
  H      -8.177507      1.274652      6.994114
  H     -10.645014      2.890468      5.244665
  N      -5.709320      0.600173      5.236165
93
Coordinates from ORCA-job orca E -6659.987532067697
  N      -3.203017     -0.870485      5.247777
  Mo     -4.175837      0.747816      5.897907
  N      -4.574240      0.742363      7.852345
  C      -3.501593      0.989219      8.821313
  C      -2.149833      0.515402      8.297000
  N      -1.941329      0.965731      6.917431
  C      -1.086092      0.091388      6.110841
  C      -1.840381     -1.168394      5.686201
  C      -1.653712      2.395877      6.776538
  C      -2.127471      2.897677      5.410034
  N      -3.474916      2.413382      5.089963
  H      -1.270675     -1.642754      4.861804
  H      -1.847906     -1.909224      6.513128
  H      -0.797048      0.656670      5.213842
  H      -0.155095     -0.183140      6.644799
  H      -2.121431      4.002728      5.422389
  H      -1.411211      2.589439      4.618089
  H      -2.220324      2.924562      7.557506
  H      -0.577126      2.615190      6.922825
  H      -3.721103      0.450949      9.761046
  H      -3.465283      2.053827      9.099041
  H      -2.128822     -0.584777      8.287976
  H      -1.342962      0.860308      8.969317
  C      -1.575941      3.697031      0.196456
  C      -2.991912      3.173407      0.233037
  O      -3.878961      3.783675     -0.358870
  C      -3.318812      1.887094      0.967897
  C      -4.672236      1.524434      1.014923
  C      -5.114262      0.366274      1.666630
  O      -6.417449      0.041124      1.616504
  C      -4.171531     -0.392439      2.409780
  C      -4.663112     -1.472541      3.294380
  O      -5.783151     -1.964659      3.124760
  C      -3.807240     -1.939642      4.467170
  C      -2.807789     -0.049637      2.324887
  C      -2.372075      1.028369      1.589210
  O      -1.026151      1.287182      1.472866
  C      -8.494315      9.468987      2.976708
  C      -8.755288      8.000988      2.813001
  O      -9.800784      7.625850      2.220265
  C      -7.821801      7.021920      3.384097
  C      -6.639255      7.421723      4.042157
  C      -5.789547      6.500249      4.618168
  O      -4.607185      6.832429      5.241596
  C      -6.126325      5.131837      4.568786
  C      -5.239964      4.126944      5.254910
  O      -5.294009      3.939022      6.457287
  C      -4.292028      3.345742      4.350492
  C      -7.276472      4.708483      3.915723
  C      -8.134492      5.641465      3.310986
  O      -9.250044      5.203545      2.704271
  C     -11.477989      4.907096      5.333663
  C     -10.255051      5.426903      6.064516
  O     -10.006581      6.631603      6.034948
  C      -9.331735      4.487424      6.780736
  C      -8.461132      5.080775      7.701891
  C      -7.526888      4.342669      8.429766
  O      -6.747011      4.983648      9.317596
  C      -7.390658      2.944640      8.166643
  C      -6.309872      2.211157      8.827028
  O      -5.652656      2.753365      9.745559
  C      -5.918971      0.781362      8.435814
  C      -8.260219      2.350969      7.239639
  C      -9.244604      3.083841      6.571490
  O     -10.045428      2.351885      5.734711
  H      -1.163163      3.797320      1.212685
  H      -1.560168      4.656383     -0.324451
  H      -0.932130      2.977274     -0.318679
  H      -5.393589      2.172249      0.510950
  H      -6.498646     -0.817819      2.137549
  H      -4.457925     -2.589312      5.076870
  H      -3.015660     -2.597590      4.052041
  H      -2.070566     -0.658316      2.847849
  H      -0.540490      0.502976      1.778568
  H      -8.504593      9.731267      4.048371
  H      -7.504497      9.747939      2.581913
  H      -9.277904     10.032398      2.451881
  H      -6.390258      8.474862      4.103719
  H      -4.500437      7.810036      5.241901
  H      -4.914794      2.830897      3.598274
  H      -3.692002      4.086034      3.791632
  H      -7.537054      3.660770      3.882965
  H      -9.699892      6.061680      2.366755
  H     -11.174741      4.469418      4.366611
  H     -12.038735      4.164163      5.917017
  H     -12.129163      5.754563      5.099572
  H      -8.516903      6.157812      7.851898
  H      -6.151574      4.257277      9.701744
  H      -6.623986      0.340779      7.715596
  H      -5.946487      0.177961      9.369067
  H      -8.177102      1.294967      6.989195
  H     -10.633842      2.936534      5.227978
  N      -5.714825      0.583910      5.250479
93
Coordinates from ORCA-job orca E -6659.987180098317
  N      -3.217366     -0.880176      5.247122
  Mo     -4.184399      0.741848      5.903255
  N      -4.572133      0.742700      7.867608
  C      -3.496765      0.990086      8.829759
  C      -2.152004      0.507177      8.286384
  N      -1.947399      0.957220      6.905791
  C      -1.098969      0.077297      6.095167
  C      -1.856440     -1.178352      5.677668
  C      -1.654889      2.391007      6.759411
  C      -2.132401      2.896069      5.397420
  N      -3.477259      2.415403      5.083794
  H      -1.295450     -1.647803      4.858086
  H      -1.859575     -1.914166      6.497672
  H      -0.817016      0.639180      5.194217
  H      -0.164616     -0.196491      6.622227
  H      -2.127261      3.997490      5.416404
  H      -1.421814      2.594895      4.604745
  H      -2.214314      2.926278      7.544422
  H      -0.578609      2.608463      6.898890
  H      -3.717869      0.455235      9.778232
  H      -3.449342      2.062030      9.104672
  H      -2.140516     -0.587697      8.271071
  H      -1.337566      0.845067      8.949302
  C      -1.566003      3.689505      0.218281
  C      -2.983868      3.167221      0.255779
  O      -3.876478      3.777446     -0.331021
  C      -3.304927      1.905458      0.986663
  C      -4.653751      1.559685      1.028774
  C      -5.101724      0.401299      1.668661
  O      -6.408702      0.068782      1.605663
  C      -4.171401     -0.386241      2.404976
  C      -4.670028     -1.452329      3.277912
  O      -5.794769     -1.959305      3.096912
  C      -3.825885     -1.939989      4.452215
  C      -2.813361     -0.068399      2.324598
  C      -2.360917      1.046390      1.604564
  O      -1.011914      1.307440      1.494178
  C      -8.508749      9.458404      2.965623
  C      -8.758149      7.988335      2.811692
  O      -9.796646      7.598847      2.225628
  C      -7.807310      7.034882      3.357352
  C      -6.622805      7.440159      4.010021
  C      -5.790850      6.503058      4.617441
  O      -4.631361      6.819098      5.272411
  C      -6.121938      5.138220      4.569793
  C      -5.237573      4.134474      5.259689
  O      -5.286264      3.957982      6.461870
  C      -4.297074      3.339192      4.348228
  C      -7.268457      4.717001      3.912896
  C      -8.126511      5.647436      3.302506
  O      -9.254174      5.196347      2.714446
  C     -11.464519      4.888075      5.317763
  C     -10.256555      5.416149      6.066196
  O     -10.029654      6.613227      6.069827
  C      -9.331961      4.483008      6.791022
  C      -8.464735      5.089103      7.710001
  C      -7.523961      4.362590      8.431901
  O      -6.751812      5.011323      9.326432
  C      -7.379132      2.960343      8.171308
  C      -6.300422      2.224532      8.844790
  O      -5.637053      2.777597      9.748922
  C      -5.911109      0.792735      8.456633
  C      -8.246100      2.355125      7.246247
  C      -9.236969      3.074315      6.587959
  O     -10.033615      2.327487      5.757829
  H      -1.150463      3.783803      1.230446
  H      -1.556406      4.659274     -0.297846
  H      -0.913245      2.970443     -0.308955
  H      -5.371387      2.208871      0.527249
  H      -6.498048     -0.781963      2.118651
  H      -4.483068     -2.590145      5.052304
  H      -3.041271     -2.600642      4.031423
  H      -2.084632     -0.700906      2.841849
  H      -0.531699      0.509449      1.785625
  H      -8.509306      9.725779      4.035336
  H      -7.527544      9.746230      2.559198
  H      -9.301732     10.007895      2.447780
  H      -6.362689      8.505517      4.052457
  H      -4.538423      7.786869      5.275155
  H      -4.931435      2.818604      3.606781
  H      -3.694112      4.068138      3.775674
  H      -7.541307      3.657489      3.901828
  H      -9.699472      6.059455      2.362675
  H     -11.140395      4.417806      4.357029
  H     -12.041916      4.156243      5.914693
  H     -12.107134      5.747195      5.047514
  H      -8.527645      6.167833      7.859735
  H      -6.149712      4.292417      9.711632
  H      -6.612494      0.354718      7.737980
  H      -5.940855      0.194370      9.388924
  H      -8.158942      1.293147      7.002431
  H     -10.630302      2.906990      5.249034
  N      -5.720662      0.572733      5.266641
93
Coordinates from ORCA-job orca E -6659.988046401512
  N      -3.214061     -0.883826      5.256280
  Mo     -4.183187      0.742292      5.907097
  N      -4.564077      0.737894      7.863168
  C      -3.486111      0.982579      8.821889
  C      -2.136664      0.515109      8.285367
  N      -1.941723      0.966917      6.901173
  C      -1.094712      0.086039      6.091221
  C      -1.855616     -1.185931      5.693212
  C      -1.648410      2.401836      6.752587
  C      -2.138574      2.907666      5.400043
  N      -3.483841      2.415480      5.098771
  H      -1.292025     -1.678834      4.870489
  H      -1.866040     -1.916384      6.533672
  H      -0.823231      0.642993      5.175679
  H      -0.153780     -0.177274      6.618715
  H      -2.132059      4.007621      5.425502
  H      -1.438264      2.619492      4.602338
  H      -2.196207      2.930568      7.542146
  H      -0.569352      2.626114      6.880475
  H      -3.698049      0.442772      9.756370
  H      -3.450222      2.047249      9.098952
  H      -2.113489     -0.583112      8.276144
  H      -1.322767      0.864703      8.952485
  C      -1.598514      3.711513      0.225587
  C      -3.009958      3.200628      0.276695
  O      -3.912396      3.805341     -0.303049
  C      -3.329580      1.906972      1.001335
  C      -4.682874      1.544624      1.046956
  C      -5.123019      0.393949      1.690712
  O      -6.426649      0.070808      1.636343
  C      -4.183961     -0.381434      2.425573
  C      -4.677934     -1.452144      3.301530
  O      -5.800928     -1.958753      3.127069
  C      -3.824924     -1.946256      4.468598
  C      -2.824466     -0.055706      2.339158
  C      -2.381289      1.044501      1.614272
  O      -1.035316      1.302590      1.498499
  C      -8.488871      9.477807      2.951348
  C      -8.750047      7.997673      2.821520
  O      -9.782194      7.611335      2.233792
  C      -7.811756      7.032520      3.383519
  C      -6.620326      7.434704      4.028763
  C      -5.784280      6.499207      4.621700
  O      -4.608669      6.822042      5.254720
  C      -6.124456      5.130963      4.578841
  C      -5.239494      4.129933      5.257387
  O      -5.290289      3.946327      6.460414
  C      -4.298918      3.338679      4.355495
  C      -7.273053      4.717835      3.920354
  C      -8.128957      5.651258      3.316474
  O      -9.239319      5.225063      2.698075
  C     -11.444804      4.878851      5.284985
  C     -10.243229      5.405455      6.038482
  O     -10.005378      6.610457      6.019699
  C      -9.330206      4.466165      6.778945
  C      -8.465997      5.066635      7.705999
  C      -7.528201      4.339906      8.429166
  O      -6.753824      4.985704      9.319599
  C      -7.381747      2.940032      8.168328
  C      -6.303188      2.203339      8.848719
  O      -5.633992      2.758944      9.746614
  C      -5.905439      0.779949      8.448855
  C      -8.247418      2.340751      7.236244
  C      -9.235980      3.060398      6.576347
  O     -10.028724      2.319978      5.736029
  H      -1.169476      3.805041      1.227127
  H      -1.601818      4.676932     -0.291979
  H      -0.951300      2.993503     -0.301900
  H      -5.404556      2.192956      0.549328
  H      -6.511619     -0.785709      2.148674
  H      -4.476423     -2.599037      5.072774
  H      -3.043187     -2.606117      4.036866
  H      -2.088951     -0.679506      2.854705
  H      -0.549465      0.513142      1.790133
  H      -8.514354      9.763449      4.011944
  H      -7.499614      9.747637      2.557556
  H      -9.259197     10.033781      2.411525
  H      -6.352521      8.499957      4.069472
  H      -4.506118      7.794241      5.250137
  H      -4.920721      2.816271      3.612368
  H      -3.697963      4.074251      3.784114
  H      -7.546037      3.664151      3.897681
  H      -9.695841      6.073203      2.370569
  H     -11.119924      4.428745      4.335986
  H     -12.021461      4.144496      5.863162
  H     -12.083915      5.724467      5.025375
  H      -8.526132      6.145261      7.852131
  H      -6.150690      4.271550      9.688742
  H      -6.600133      0.352975      7.728260
  H      -5.935707      0.172017      9.371031
  H      -8.161494      1.284141      6.988136
  H     -10.630416      2.897073      5.235316
  N      -5.717398      0.577001      5.258439
93
Coordinates from ORCA-job orca E -6659.987368408577
  N      -3.210639     -0.874529      5.245814
  Mo     -4.178347      0.752033      5.897975
  N      -4.567502      0.737686      7.853299
  C      -3.488660      0.982391      8.815269
  C      -2.142571      0.505778      8.280956
  N      -1.938548      0.957631      6.899701
  C      -1.092215      0.077705      6.089410
  C      -1.847962     -1.174820      5.677806
  C      -1.645220      2.384917      6.762756
  C      -2.125075      2.899310      5.410563
  N      -3.472338      2.422148      5.103178
  H      -1.283768     -1.654729      4.858878
  H      -1.852117     -1.909247      6.506580
  H      -0.810949      0.635496      5.193397
  H      -0.160210     -0.199452      6.611179
  H      -2.115079      4.007025      5.431738
  H      -1.418053      2.594636      4.608649
  H      -2.200513      2.910966      7.550062
  H      -0.569977      2.591636      6.898564
  H      -3.702685      0.441360      9.754522
  H      -3.448705      2.051191      9.094296
  H      -2.123681     -0.595716      8.269596
  H      -1.331419      0.850079      8.949720
  C      -1.570867      3.700689      0.238718
  C      -2.991187      3.186405      0.273503
  O      -3.881396      3.798822     -0.307675
  C      -3.321476      1.908618      0.997001
  C      -4.678714      1.554955      1.043891
  C      -5.128928      0.388625      1.683888
  O      -6.432555      0.083500      1.637768
  C      -4.189449     -0.384831      2.416732
  C      -4.683316     -1.463123      3.295255
  O      -5.805097     -1.941265      3.124979
  C      -3.823050     -1.940481      4.462780
  C      -2.821147     -0.046008      2.332936
  C      -2.379149      1.035851      1.605744
  O      -1.032064      1.284029      1.486667
  C      -8.506790      9.466958      2.946663
  C      -8.756480      7.993720      2.795514
  O      -9.799263      7.605118      2.213372
  C      -7.824850      7.018596      3.381191
  C      -6.642408      7.430910      4.033576
  C      -5.783680      6.522738      4.607271
  O      -4.604260      6.868102      5.227840
  C      -6.118630      5.148301      4.572409
  C      -5.229318      4.150212      5.260622
  O      -5.284183      3.973930      6.461044
  C      -4.287098      3.351513      4.359628
  C      -7.274991      4.707789      3.933579
  C      -8.137310      5.629940      3.325221
  O      -9.246932      5.182885      2.717305
  C     -11.457719      4.893000      5.298113
  C     -10.245747      5.416160      6.047071
  O     -10.014215      6.619316      6.044880
  C      -9.328437      4.474480      6.781853
  C      -8.459982      5.071463      7.703492
  C      -7.521048      4.341265      8.425890
  O      -6.739314      4.991001      9.301305
  C      -7.382855      2.941491      8.169189
  C      -6.299575      2.209514      8.833538
  O      -5.631126      2.764593      9.734112
  C      -5.911135      0.779203      8.446431
  C      -8.252266      2.345020      7.243367
  C      -9.238207      3.073444      6.573992
  O     -10.034559      2.342516      5.732209
  H      -1.154949      3.785329      1.257044
  H      -1.552065      4.669467     -0.271063
  H      -0.929681      2.983885     -0.289007
  H      -5.396499      2.211755      0.548983
  H      -6.518903     -0.793075      2.147609
  H      -4.476576     -2.591727      5.071837
  H      -3.035695     -2.598023      4.040082
  H      -2.085806     -0.659356      2.850300
  H      -0.554398      0.476914      1.767774
  H      -8.534280      9.737828      4.013053
  H      -7.517221      9.747953      2.563285
  H      -9.283579     10.023054      2.408041
  H      -6.403001      8.479280      4.095476
  H      -4.515327      7.829299      5.237684
  H      -4.912816      2.828564      3.618748
  H      -3.685519      4.083962      3.786958
  H      -7.544096      3.644962      3.925028
  H      -9.704326      6.027197      2.382548
  H     -11.136932      4.432619      4.342670
  H     -12.035128      4.164678      5.885917
  H     -12.101321      5.742811      5.034108
  H      -8.516712      6.151401      7.845253
  H      -6.141701      4.265528      9.686995
  H      -6.626702      0.337431      7.732988
  H      -5.932672      0.175847      9.385281
  H      -8.167325      1.291996      6.992106
  H     -10.638309      2.923035      5.238253
  N      -5.720913      0.601307      5.246420
93
Coordinates from ORCA-job orca E -6659.988369843500
  N      -3.220694     -0.878409      5.248911
  Mo     -4.188405      0.743164      5.905790
  N      -4.570928      0.731550      7.859106
  C      -3.491334      0.976423      8.823937
  C      -2.142762      0.506855      8.284728
  N      -1.945468      0.962385      6.903226
  C      -1.100680      0.087533      6.086494
  C      -1.858635     -1.174811      5.682965
  C      -1.655708      2.392430      6.762861
  C      -2.143111      2.901297      5.407097
  N      -3.490387      2.412134      5.100524
  H      -1.296898     -1.659622      4.864076
  H      -1.863277     -1.904069      6.515489
  H      -0.832589      0.646597      5.178822
  H      -0.158234     -0.179739      6.603349
  H      -2.139402      4.004622      5.430900
  H      -1.436322      2.606346      4.605105
  H      -2.210315      2.919576      7.552173
  H      -0.577557      2.611335      6.895801
  H      -3.704098      0.430627      9.765868
  H      -3.453724      2.044977      9.106458
  H      -2.121726     -0.593891      8.271889
  H      -1.330137      0.851726      8.953240
  C      -1.566681      3.699714      0.243663
  C      -2.986427      3.176310      0.271953
  O      -3.871685      3.801683     -0.309731
  C      -3.312439      1.904362      0.994858
  C      -4.664742      1.547728      1.032414
  C      -5.110592      0.385783      1.668508
  O      -6.411886      0.067281      1.607985
  C      -4.175158     -0.390545      2.406267
  C      -4.671591     -1.461115      3.278500
  O      -5.795306     -1.968578      3.093729
  C      -3.824055     -1.938592      4.452532
  C      -2.816343     -0.067782      2.328534
  C      -2.368982      1.038307      1.609831
  O      -1.018221      1.307804      1.502927
  C      -8.512725      9.461967      2.941974
  C      -8.769921      7.990211      2.794181
  O      -9.813651      7.606509      2.208136
  C      -7.830080      7.021524      3.365637
  C      -6.647373      7.428141      4.017787
  C      -5.798407      6.508148      4.606169
  O      -4.620756      6.844934      5.230553
  C      -6.129370      5.138864      4.567896
  C      -5.241004      4.142154      5.260186
  O      -5.284804      3.976486      6.466904
  C      -4.309654      3.336803      4.358581
  C      -7.277651      4.710254      3.916627
  C      -8.138900      5.637400      3.305783
  O      -9.252123      5.192562      2.701944
  C     -11.446944      4.903805      5.320090
  C     -10.237814      5.428290      6.068483
  O     -10.002395      6.633646      6.061959
  C      -9.315211      4.488010      6.786222
  C      -8.447721      5.082752      7.710677
  C      -7.512792      4.344277      8.440230
  O      -6.736603      4.984277      9.334008
  C      -7.373039      2.943992      8.177872
  C      -6.297671      2.204160      8.850914
  O      -5.637789      2.741810      9.773561
  C      -5.912011      0.780691      8.447817
  C      -8.238596      2.352063      7.242999
  C      -9.223281      3.083046      6.575302
  O     -10.019712      2.346970      5.739363
  H      -1.156551      3.793776      1.260506
  H      -1.546951      4.665172     -0.268842
  H      -0.920572      2.982261     -0.277310
  H      -5.382900      2.199887      0.532798
  H      -6.496889     -0.789799      2.116845
  H      -4.480880     -2.591705      5.048434
  H      -3.034947     -2.593167      4.035291
  H      -2.084300     -0.690828      2.846420
  H      -0.535418      0.503856      1.782420
  H      -8.522135      9.736635      4.010126
  H      -7.524874      9.739534      2.541406
  H      -9.298319     10.016731      2.414050
  H      -6.397675      8.485948      4.065723
  H      -4.517397      7.820855      5.216601
  H      -4.943125      2.811134      3.624291
  H      -3.711303      4.063788      3.778756
  H      -7.536112      3.660632      3.892573
  H      -9.703338      6.048683      2.354691
  H     -11.127687      4.450435      4.364072
  H     -12.020689      4.169228      5.904843
  H     -12.090346      5.752302      5.062765
  H      -8.507169      6.161208      7.861834
  H      -6.139270      4.255246      9.722841
  H      -6.611881      0.358200      7.730596
  H      -5.946160      0.174179      9.366998
  H      -8.154148      1.294307      6.993374
  H     -10.627208      2.924309      5.261662
  N      -5.726719      0.588426      5.264738
93
Coordinates from ORCA-job orca E -6659.986744714035
  N      -3.227377     -0.900153      5.262490
  Mo     -4.182498      0.732430      5.903216
  N      -4.566232      0.733066      7.869994
  C      -3.490672      0.963411      8.827663
  C      -2.142692      0.494708      8.284870
  N      -1.941947      0.954035      6.905456
  C      -1.100986      0.073125      6.086612
  C      -1.866961     -1.203749      5.698285
  C      -1.647072      2.389034      6.763734
  C      -2.139155      2.903077      5.410914
  N      -3.482751      2.412507      5.100125
  H      -1.306213     -1.705588      4.875565
  H      -1.878503     -1.928839      6.545092
  H      -0.841008      0.629051      5.161501
  H      -0.152167     -0.186166      6.605663
  H      -2.140981      3.998980      5.445895
  H      -1.433438      2.622243      4.614268
  H      -2.195924      2.917558      7.558556
  H      -0.566337      2.610719      6.893419
  H      -3.707444      0.415013      9.755369
  H      -3.451933      2.019265      9.118855
  H      -2.124511     -0.602091      8.264777
  H      -1.330221      0.831781      8.953805
  C      -1.571286      3.719669      0.229908
  C      -2.987550      3.214117      0.279158
  O      -3.885919      3.816533     -0.301186
  C      -3.315033      1.925173      0.998891
  C      -4.666709      1.576243      1.043288
  C      -5.113215      0.426141      1.682172
  O      -6.424647      0.081500      1.619314
  C      -4.181652     -0.362234      2.414584
  C      -4.682715     -1.441721      3.287515
  O      -5.803852     -1.939109      3.107690
  C      -3.837103     -1.953759      4.460220
  C      -2.824092     -0.048603      2.329979
  C      -2.372276      1.058789      1.609825
  O      -1.026873      1.306908      1.497250
  C      -8.527288      9.443466      2.939476
  C      -8.770298      7.966472      2.805173
  O      -9.804271      7.563881      2.225273
  C      -7.812190      7.023295      3.352240
  C      -6.623003      7.439549      3.992680
  C      -5.784366      6.508382      4.598182
  O      -4.620173      6.836335      5.241547
  C      -6.113889      5.138208      4.562523
  C      -5.231313      4.139563      5.261352
  O      -5.276567      3.971666      6.464422
  C      -4.298173      3.336269      4.358558
  C      -7.258379      4.712456      3.905745
  C      -8.120937      5.637672      3.295121
  O      -9.244379      5.185363      2.702517
  C     -11.434183      4.901016      5.289331
  C     -10.252512      5.419230      6.081489
  O     -10.025536      6.623130      6.088759
  C      -9.331853      4.479552      6.807954
  C      -8.469179      5.079437      7.738302
  C      -7.522144      4.356947      8.447475
  O      -6.748564      5.002262      9.341660
  C      -7.369469      2.961166      8.171788
  C      -6.286293      2.230472      8.833597
  O      -5.609996      2.793397      9.716212
  C      -5.903607      0.789513      8.457432
  C      -8.237783      2.355712      7.249033
  C      -9.231284      3.072360      6.597253
  O     -10.019873      2.327743      5.754793
  H      -1.145460      3.806136      1.236838
  H      -1.563926      4.691561     -0.284903
  H      -0.927826      2.997541     -0.304366
  H      -5.384842      2.225996      0.545920
  H      -6.512667     -0.775013      2.127307
  H      -4.491965     -2.613081      5.059783
  H      -3.051289     -2.614927      4.020890
  H      -2.096262     -0.689232      2.841231
  H      -0.545909      0.521038      1.783263
  H      -8.536196      9.724783      4.006946
  H      -7.546067      9.731238      2.531430
  H      -9.318909      9.983346      2.411640
  H      -6.356175      8.516539      4.016601
  H      -4.536361      7.794867      5.246604
  H      -4.932129      2.813922      3.620249
  H      -3.695260      4.063096      3.780832
  H      -7.527505      3.652224      3.896796
  H      -9.701100      6.037052      2.362838
  H     -11.080685      4.446766      4.345099
  H     -12.027517      4.169376      5.853799
  H     -12.069536      5.752227      5.009697
  H      -8.537411      6.154599      7.897760
  H      -6.135625      4.299150      9.688241
  H      -6.609941      0.347735      7.736050
  H      -5.933965      0.192112      9.397326
  H      -8.146929      1.297549      6.996154
  H     -10.633103      2.907944      5.252543
  N      -5.717452      0.564258      5.249954
93
Coordinates from ORCA-job orca E -6659.988791590396
  N      -3.224320     -0.890532      5.250424
  Mo     -4.187890      0.736871      5.903673
  N      -4.565388      0.730864      7.864496
  C      -3.485562      0.973198      8.824480
  C      -2.141183      0.498076      8.278203
  N      -1.943539      0.952611      6.895203
  C      -1.103578      0.071351      6.078061
  C      -1.862267     -1.187973      5.680406
  C      -1.649784      2.384322      6.751934
  C      -2.140876      2.898576      5.404972
  N      -3.484532      2.412054      5.099984
  H      -1.303868     -1.672828      4.864512
  H      -1.865109     -1.914335      6.512444
  H      -0.838141      0.626036      5.170034
  H      -0.161739     -0.197278      6.591143
  H      -2.139675      3.999028      5.435903
  H      -1.438048      2.611605      4.604139
  H      -2.197067      2.911451      7.543808
  H      -0.572557      2.599426      6.878848
  H      -3.699703      0.429378      9.765549
  H      -3.442542      2.043843      9.106365
  H      -2.124993     -0.600378      8.262310
  H      -1.325518      0.839349      8.942982
  C      -1.592841      3.723500      0.257578
  C      -3.007273      3.214662      0.312427
  O      -3.909684      3.829675     -0.256299
  C      -3.327161      1.919412      1.025128
  C      -4.680665      1.560343      1.068488
  C      -5.124031      0.396464      1.698258
  O      -6.425907      0.079841      1.643679
  C      -4.186626     -0.386705      2.424262
  C      -4.680765     -1.464457      3.291473
  O      -5.800957     -1.966431      3.110664
  C      -3.830795     -1.950400      4.458491
  C      -2.821719     -0.046593      2.344226
  C      -2.379151      1.053300      1.628220
  O      -1.033037      1.310098      1.514246
  C      -8.511249      9.464950      2.938553
  C      -8.760766      7.987572      2.804196
  O      -9.795327      7.595348      2.220774
  C      -7.815756      7.029113      3.366403
  C      -6.625769      7.440946      4.007731
  C      -5.781013      6.516165      4.601067
  O      -4.606576      6.847797      5.230808
  C      -6.115666      5.146897      4.566523
  C      -5.228573      4.151250      5.257281
  O      -5.272743      3.992398      6.463637
  C      -4.300811      3.334777      4.355140
  C      -7.265858      4.720442      3.917150
  C      -8.128468      5.644985      3.309611
  O      -9.243147      5.202884      2.704911
  C     -11.434930      4.876025      5.285781
  C     -10.235598      5.412108      6.039271
  O     -10.014514      6.615873      6.048257
  C      -9.318899      4.473138      6.777742
  C      -8.456443      5.075695      7.704288
  C      -7.515594      4.349926      8.426765
  O      -6.742585      4.998550      9.316078
  C      -7.368900      2.949450      8.166317
  C      -6.291321      2.211853      8.846574
  O      -5.621322      2.767389      9.745288
  C      -5.904606      0.783867      8.455148
  C      -8.233148      2.348422      7.235064
  C      -9.222077      3.067459      6.573018
  O     -10.011332      2.326241      5.730838
  H      -1.160334      3.806581      1.259792
  H      -1.593637      4.694282     -0.253575
  H      -0.949427      3.007388     -0.279400
  H      -5.400409      2.217507      0.579086
  H      -6.510953     -0.794556      2.143661
  H      -4.484918     -2.604307      5.056175
  H      -3.046188     -2.604525      4.033752
  H      -2.085797     -0.667663      2.854928
  H      -0.550763      0.504961      1.783330
  H      -8.534645      9.746602      3.999506
  H      -7.525481      9.743493      2.546359
  H      -9.288587     10.014919      2.400859
  H      -6.369216      8.502451      4.048763
  H      -4.505448      7.819753      5.216748
  H      -4.936861      2.806725      3.626510
  H      -3.699077      4.055667      3.768316
  H      -7.537934      3.660510      3.909696
  H      -9.701901      6.049744      2.368577
  H     -11.106353      4.402474      4.340406
  H     -12.020044      4.151156      5.879603
  H     -12.068488      5.724687      5.006212
  H      -8.520173      6.155206      7.850736
  H      -6.138712      4.281405      9.692263
  H      -6.606871      0.356119      7.739619
  H      -5.936857      0.181646      9.381399
  H      -8.144791      1.291215      6.986772
  H     -10.626459      2.901959      5.242690
  N      -5.727653      0.582039      5.263432
93
Coordinates from ORCA-job orca E -6659.986712479441
  N      -3.221549     -0.883361      5.254779
  Mo     -4.194099      0.737516      5.910302
  N      -4.568117      0.720313      7.860992
  C      -3.481798      0.952867      8.819017
  C      -2.131411      0.499674      8.280498
  N      -1.944357      0.965499      6.904472
  C      -1.101559      0.098233      6.083141
  C      -1.857759     -1.174968      5.691871
  C      -1.657213      2.399337      6.768360
  C      -2.151186      2.910117      5.405376
  N      -3.501635      2.411961      5.110105
  H      -1.295646     -1.671665      4.871264
  H      -1.860935     -1.899405      6.537602
  H      -0.849204      0.657279      5.168967
  H      -0.149336     -0.159722      6.593730
  H      -2.144344      4.025655      5.426248
  H      -1.451119      2.612201      4.589239
  H      -2.208158      2.926717      7.562735
  H      -0.576928      2.620382      6.898536
  H      -3.686281      0.394510      9.741283
  H      -3.452454      2.006626      9.114031
  H      -2.102681     -0.598626      8.260087
  H      -1.317354      0.843481      8.952042
  C      -1.547053      3.698921      0.257354
  C      -2.973615      3.181218      0.277988
  O      -3.852387      3.818203     -0.299896
  C      -3.305373      1.921944      0.998017
  C      -4.661442      1.571084      1.034937
  C      -5.113112      0.402916      1.666505
  O      -6.416965      0.092242      1.605366
  C      -4.175734     -0.373398      2.403215
  C      -4.673901     -1.447964      3.275238
  O      -5.799240     -1.943260      3.092348
  C      -3.820944     -1.939951      4.448805
  C      -2.816015     -0.061587      2.324031
  C      -2.365970      1.041694      1.607509
  O      -1.013941      1.302228      1.499203
  C      -8.523438      9.456836      2.905006
  C      -8.784440      7.977708      2.772382
  O      -9.828369      7.591367      2.188234
  C      -7.852097      7.000102      3.365283
  C      -6.674277      7.409668      4.021579
  C      -5.814821      6.500616      4.600487
  O      -4.636238      6.847935      5.218883
  C      -6.140956      5.127727      4.565899
  C      -5.250016      4.139616      5.259347
  O      -5.289329      3.985127      6.463624
  C      -4.323303      3.330422      4.363528
  C      -7.294137      4.685326      3.924555
  C      -8.158348      5.607708      3.313474
  O      -9.263236      5.160533      2.702209
  C     -11.418734      4.949480      5.299664
  C     -10.226507      5.447442      6.090868
  O      -9.980804      6.650938      6.087117
  C      -9.311121      4.494694      6.808832
  C      -8.436881      5.077698      7.729978
  C      -7.501767      4.333626      8.450357
  O      -6.715635      4.970256      9.331634
  C      -7.370691      2.934230      8.189096
  C      -6.293580      2.193410      8.852366
  O      -5.621379      2.735038      9.760944
  C      -5.913528      0.761975      8.458485
  C      -8.244287      2.353550      7.258159
  C      -9.226371      3.094471      6.592626
  O     -10.027622      2.371099      5.755685
  H      -1.140808      3.790790      1.280836
  H      -1.514214      4.662526     -0.251562
  H      -0.907145      2.979329     -0.262598
  H      -5.378906      2.227259      0.537602
  H      -6.503313     -0.753606      2.112357
  H      -4.477287     -2.605848      5.044422
  H      -3.024959     -2.592275      4.018471
  H      -2.085335     -0.692160      2.838247
  H      -0.534207      0.488824      1.765798
  H      -8.546826      9.744643      3.971690
  H      -7.528620      9.726457      2.508881
  H      -9.300516     10.011814      2.363114
  H      -6.439570      8.458149      4.081606
  H      -4.545461      7.812924      5.214840
  H      -4.960466      2.803553      3.635715
  H      -3.724589      4.051374      3.776941
  H      -7.549972      3.631957      3.903768
  H      -9.716462      6.012459      2.356194
  H     -11.068636      4.499856      4.357194
  H     -12.016821      4.227012      5.859312
  H     -12.054565      5.801165      5.024152
  H      -8.489223      6.155373      7.880300
  H      -6.119317      4.234561      9.723740
  H      -6.633332      0.325599      7.746640
  H      -5.932320      0.152044      9.394824
  H      -8.166531      1.302297      7.001617
  H     -10.646062      2.949658      5.298830
  N      -5.731269      0.593136      5.262612
93
Coordinates from ORCA-job orca E -6659.989000192541
  N      -3.220465     -0.890094      5.254775
  Mo     -4.181112      0.742010      5.900444
  N      -4.565683      0.729833      7.856323
  C      -3.487021      0.967421      8.820493
  C      -2.140753      0.494317      8.277862
  N      -1.938704      0.954119      6.899078
  C      -1.098206      0.075046      6.079821
  C      -1.858018     -1.191162      5.689213
  C      -1.648382      2.381435      6.767086
  C      -2.139858      2.903050      5.424626
  N      -3.482315      2.417765      5.112784
  H      -1.295859     -1.690535      4.871485
  H      -1.865355     -1.915591      6.532963
  H      -0.837335      0.628831      5.166285
  H      -0.153228     -0.190415      6.591193
  H      -2.143165      4.001401      5.462749
  H      -1.432078      2.621148      4.624517
  H      -2.198744      2.901831      7.560797
  H      -0.570922      2.593640      6.896986
  H      -3.700893      0.417493      9.760097
  H      -3.446855      2.036666      9.108506
  H      -2.122769     -0.606776      8.259369
  H      -1.329250      0.832464      8.947788
  C      -1.578817      3.714704      0.260979
  C      -2.998598      3.200017      0.293557
  O      -3.887497      3.815874     -0.282527
  C      -3.329148      1.914584      1.007896
  C      -4.681747      1.562951      1.050821
  C      -5.127806      0.400549      1.685727
  O      -6.433543      0.074576      1.630008
  C      -4.191534     -0.382543      2.416245
  C      -4.685112     -1.459122      3.289333
  O      -5.807420     -1.957030      3.109553
  C      -3.830270     -1.947821      4.459342
  C      -2.833967     -0.064915      2.333241
  C      -2.387196      1.039310      1.614372
  O      -1.038438      1.299451      1.503355
  C      -8.528641      9.452866      2.949042
  C      -8.769540      7.983858      2.791627
  O      -9.814099      7.587793      2.216166
  C      -7.821800      7.024871      3.358511
  C      -6.635849      7.442117      4.001643
  C      -5.781298      6.528548      4.589524
  O      -4.603803      6.873775      5.209647
  C      -6.110420      5.156483      4.559953
  C      -5.222845      4.162591      5.260133
  O      -5.267704      4.006939      6.466806
  C      -4.296694      3.344813      4.364212
  C      -7.259875      4.719898      3.913989
  C      -8.126713      5.638710      3.303460
  O      -9.241249      5.184237      2.704820
  C     -11.436750      4.886616      5.293048
  C     -10.242746      5.416909      6.063648
  O     -10.022024      6.625909      6.076562
  C      -9.317984      4.479676      6.782328
  C      -8.456510      5.078021      7.712463
  C      -7.513152      4.349473      8.433199
  O      -6.740431      4.994101      9.326879
  C      -7.364089      2.952236      8.164652
  C      -6.284390      2.218871      8.833796
  O      -5.618056      2.768253      9.741718
  C      -5.903875      0.788166      8.445106
  C      -8.227495      2.353690      7.231805
  C      -9.216947      3.076987      6.566355
  O     -10.004085      2.337797      5.720981
  H      -1.165244      3.798896      1.279102
  H      -1.557183      4.685226     -0.246252
  H      -0.938427      2.997368     -0.268240
  H      -5.399616      2.219076      0.557005
  H      -6.517184     -0.796282      2.133579
  H      -4.484976     -2.601305      5.058552
  H      -3.043914     -2.603150      4.033092
  H      -2.102758     -0.695871      2.845591
  H      -0.556233      0.504137      1.777287
  H      -8.539873      9.718391      4.017932
  H      -7.546090      9.743846      2.553210
  H      -9.320736     10.000347      2.424607
  H      -6.387060      8.503611      4.042191
  H      -4.507283      7.843395      5.195672
  H      -4.931217      2.815747      3.633335
  H      -3.697820      4.069259      3.777282
  H      -7.518495      3.665809      3.899108
  H      -9.701246      6.029116      2.364661
  H     -11.098439      4.423356      4.347677
  H     -12.022720      4.157754      5.873177
  H     -12.074776      5.732753      5.014807
  H      -8.524900      6.154265      7.868768
  H      -6.134631      4.273676      9.702525
  H      -6.608272      0.359904      7.727843
  H      -5.940278      0.187727      9.372593
  H      -8.135867      1.297880      6.977974
  H     -10.626399      2.913978      5.240381
  N      -5.720687      0.588782      5.248464
93
Coordinates from ORCA-job orca E -6659.991267950865
  N      -3.251174     -0.877390      5.261654
  Mo     -4.170865      0.778536      5.906310
  N      -4.552825      0.777821      7.862382
  C      -3.469523      0.993022      8.825304
  C      -2.135556      0.486714      8.283694
  N      -1.924331      0.938260      6.902921
  C      -1.106942      0.036886      6.085960
  C      -1.899272     -1.211158      5.700855
  C      -1.596064      2.361167      6.766348
  C      -2.075501      2.895209      5.419689
  N      -3.430961      2.438446      5.113677
  H      -1.351180     -1.727197      4.888756
  H      -1.926583     -1.929240      6.546093
  H      -0.834747      0.580915      5.170004
  H      -0.167065     -0.249424      6.597542
  H      -2.050027      3.997303      5.459524
  H      -1.377671      2.597241      4.613565
  H      -2.132336      2.897597      7.561351
  H      -0.512164      2.548921      6.896423
  H      -3.694547      0.450820      9.762437
  H      -3.404620      2.057892      9.109907
  H      -2.146706     -0.612793      8.268644
  H      -1.312477      0.804974      8.952495
  C      -1.562176      3.648437      0.193872
  C      -2.978656      3.130846      0.204750
  O      -3.867130      3.755444     -0.367861
  C      -3.325260      1.868306      0.951879
  C      -4.685089      1.540713      1.004062
  C      -5.154043      0.412027      1.680033
  O      -6.464557      0.112826      1.635583
  C      -4.232289     -0.364994      2.433487
  C      -4.747878     -1.417041      3.322828
  O      -5.882930     -1.891365      3.156494
  C      -3.891052     -1.925604      4.479558
  C      -2.865897     -0.065679      2.347845
  C      -2.398430      1.004440      1.594426
  O      -1.046545      1.243797      1.490159
  C      -8.606501      9.464743      3.054169
  C      -8.794007      7.983074      2.891144
  O      -9.827543      7.554801      2.325099
  C      -7.800338      7.051800      3.425709
  C      -6.611789      7.500034      4.043055
  C      -5.716597      6.605788      4.605329
  O      -4.538008      6.979916      5.203644
  C      -6.009655      5.225201      4.582901
  C      -5.093904      4.255361      5.276553
  O      -5.082044      4.154748      6.489902
  C      -4.226696      3.383825      4.370706
  C      -7.160189      4.759268      3.960232
  C      -8.062089      5.655627      3.365990
  O      -9.170395      5.171859      2.779424
  C     -11.474598      4.788881      5.215437
  C     -10.313233      5.349573      6.009232
  O     -10.158464      6.566600      6.069037
  C      -9.364658      4.436852      6.731986
  C      -8.538254      5.056850      7.678142
  C      -7.576589      4.356968      8.401904
  O      -6.836185      5.020466      9.306116
  C      -7.378108      2.966826      8.130750
  C      -6.294313      2.259490      8.820593
  O      -5.645842      2.826928      9.728913
  C      -5.893295      0.831013      8.448405
  C      -8.206236      2.347013      7.181822
  C      -9.208730      3.040445      6.507281
  O      -9.955948      2.279761      5.647939
  H      -1.166051      3.739983      1.215686
  H      -1.541280      4.616947     -0.317130
  H      -0.906575      2.932603     -0.322191
  H      -5.390609      2.191920      0.486677
  H      -6.562454     -0.734508      2.167710
  H      -4.554461     -2.562064      5.088796
  H      -3.125512     -2.600064      4.044703
  H      -2.146391     -0.686167      2.886461
  H      -0.575659      0.452024      1.808352
  H      -8.611832      9.723038      4.124567
  H      -7.642546      9.796792      2.642509
  H      -9.425275      9.987422      2.548484
  H      -6.394280      8.568695      4.086214
  H      -4.472043      7.951202      5.192168
  H      -4.901823      2.866639      3.667746
  H      -3.616887      4.070674      3.752010
  H      -7.391589      3.693446      3.948472
  H      -9.660677      6.004781      2.448975
  H     -11.106392      4.373530      4.259530
  H     -12.028063      4.014862      5.769410
  H     -12.152320      5.611377      4.959319
  H      -8.647071      6.129131      7.840304
  H      -6.205280      4.319335      9.674278
  H      -6.592194      0.390485      7.733011
  H      -5.926172      0.235973      9.381697
  H      -8.076842      1.296975      6.925218
  H     -10.598644      2.834234      5.172892
  N      -5.711265      0.666729      5.251207
93
Coordinates from ORCA-job orca E -6659.992836607263
  N      -3.258995     -0.880033      5.269093
  Mo     -4.168862      0.776412      5.926333
  N      -4.541733      0.772504      7.882488
  C      -3.457245      0.980616      8.843808
  C      -2.128999      0.465285      8.299100
  N      -1.920972      0.921207      6.918892
  C      -1.110492      0.019995      6.096042
  C      -1.910953     -1.223170      5.710066
  C      -1.584826      2.345995      6.790214
  C      -2.066961      2.895422      5.447287
  N      -3.425199      2.441957      5.142754
  H      -1.367239     -1.740798      4.898469
  H      -1.942957     -1.941070      6.553280
  H      -0.840660      0.566048      5.180590
  H      -0.169061     -0.271346      6.603118
  H      -2.035648      3.999076      5.500536
  H      -1.374793      2.605119      4.631639
  H      -2.115958      2.879196      7.592002
  H      -0.499151      2.529699      6.919939
  H      -3.683780      0.441066      9.779539
  H      -3.384419      2.043843      9.125462
  H      -2.150700     -0.633080      8.282239
  H      -1.299043      0.774229      8.965690
  C      -1.651143      3.644312      0.149601
  C      -3.061157      3.114596      0.170520
  O      -3.955892      3.715147     -0.421411
  C      -3.393093      1.859587      0.936067
  C      -4.750709      1.521826      0.997887
  C      -5.211353      0.406351      1.700497
  O      -6.519560      0.101994      1.664128
  C      -4.280956     -0.352117      2.462779
  C      -4.784698     -1.404777      3.357703
  O      -5.925480     -1.874388      3.212858
  C      -3.908245     -1.925159      4.491800
  C      -2.914969     -0.037327      2.370371
  C      -2.457462      1.020476      1.595653
  O      -1.109162      1.273644      1.488991
  C      -8.631761      9.473793      3.068681
  C      -8.779316      7.984625      2.892547
  O      -9.778074      7.539906      2.282857
  C      -7.779766      7.069612      3.446411
  C      -6.619111      7.536207      4.101866
  C      -5.713766      6.653181      4.669905
  O      -4.557518      7.046185      5.296623
  C      -5.970613      5.265284      4.619162
  C      -5.049393      4.304552      5.316430
  O      -4.998759      4.253174      6.532596
  C      -4.219941      3.394881      4.409097
  C      -7.094485      4.782620      3.961337
  C      -8.001907      5.666739      3.356134
  O      -9.074598      5.164580      2.721547
  C     -11.425315      4.730704      5.142481
  C     -10.297533      5.315689      5.962522
  O     -10.187778      6.535513      6.049975
  C      -9.323186      4.420082      6.673415
  C      -8.527524      5.043713      7.642545
  C      -7.562000      4.354146      8.371856
  O      -6.863608      5.015231      9.309674
  C      -7.332959      2.970659      8.089249
  C      -6.272342      2.264440      8.813979
  O      -5.627875      2.841398      9.717918
  C      -5.880145      0.828992      8.466926
  C      -8.123828      2.350840      7.109485
  C      -9.124197      3.034042      6.423669
  O      -9.829127      2.275082      5.530234
  H      -1.257357      3.759523      1.168516
  H      -1.645149      4.604086     -0.377789
  H      -0.983531      2.929205     -0.354213
  H      -5.461833      2.156155      0.467612
  H      -6.611128     -0.735974      2.207680
  H      -4.561483     -2.566966      5.107503
  H      -3.149976     -2.595135      4.037433
  H      -2.188831     -0.636746      2.922137
  H      -0.629296      0.497404      1.837859
  H      -8.678361      9.728653      4.138676
  H      -7.663428      9.830576      2.687413
  H      -9.444348      9.981866      2.540124
  H      -6.429639      8.609209      4.166593
  H      -4.518520      8.018727      5.300845
  H      -4.921020      2.883018      3.728158
  H      -3.608904      4.056055      3.764334
  H      -7.297630      3.709306      3.922754
  H      -9.577626      5.991194      2.390619
  H     -11.026279      4.348849      4.185681
  H     -11.955882      3.925492      5.674594
  H     -12.132494      5.531050      4.895163
  H      -8.670825      6.108889      7.824031
  H      -6.228167      4.322439      9.685844
  H      -6.579680      0.381343      7.757226
  H      -5.913822      0.246185      9.408680
  H      -7.967804      1.308642      6.840330
  H     -10.479103      2.822204      5.058671
  N      -5.708389      0.682920      5.269521
93
Coordinates from ORCA-job orca E -6659.994176383137
  N      -3.258800     -0.887124      5.276235
  Mo     -4.166633      0.766325      5.944075
  N      -4.538220      0.759014      7.898953
  C      -3.457261      0.963243      8.863990
  C      -2.130505      0.443307      8.320353
  N      -1.921710      0.903362      6.941465
  C      -1.112182      0.004334      6.115376
  C      -1.914762     -1.236449      5.724558
  C      -1.581448      2.328241      6.821954
  C      -2.063419      2.889819      5.484006
  N      -3.421767      2.439461      5.175354
  H      -1.368963     -1.754434      4.913768
  H      -1.952742     -1.955967      6.566339
  H      -0.842897      0.553565      5.201511
  H      -0.170730     -0.289381      6.620638
  H      -2.029276      3.991871      5.549707
  H      -1.373888      2.607567      4.663776
  H      -2.110693      2.857174      7.627115
  H      -0.495920      2.508604      6.953873
  H      -3.688403      0.424473      9.799508
  H      -3.381479      2.027671      9.143780
  H      -2.158459     -0.655078      8.301332
  H      -1.298461      0.745690      8.986825
  C      -1.745138      3.659688      0.106304
  C      -3.146021      3.107837      0.132611
  O      -4.049122      3.685656     -0.469347
  C      -3.459919      1.860531      0.918494
  C      -4.812177      1.504969      0.987707
  C      -5.257959      0.396630      1.711443
  O      -6.563677      0.081057      1.685348
  C      -4.315832     -0.341668      2.480217
  C      -4.801629     -1.400406      3.377472
  O      -5.941325     -1.877320      3.243846
  C      -3.907531     -1.929058      4.493791
  C      -2.954500     -0.005712      2.382418
  C      -2.512351      1.047557      1.593003
  O      -1.168671      1.321175      1.483630
  C      -8.657977      9.456580      3.056257
  C      -8.762036      7.964564      2.864179
  O      -9.732099      7.500154      2.224554
  C      -7.755680      7.070688      3.439348
  C      -6.629498      7.560350      4.136060
  C      -5.714381      6.695553      4.717384
  O      -4.587589      7.116341      5.377091
  C      -5.925496      5.300128      4.635788
  C      -4.998032      4.352821      5.343470
  O      -4.913301      4.347324      6.559554
  C      -4.211146      3.398450      4.443420
  C      -7.015654      4.796766      3.936294
  C      -7.932716      5.663473      3.320773
  O      -8.969435      5.140112      2.644297
  C     -11.378872      4.721870      5.101665
  C     -10.280794      5.311032      5.957178
  O     -10.210407      6.529597      6.091734
  C      -9.290141      4.419508      6.650043
  C      -8.518730      5.033694      7.644813
  C      -7.548100      4.344509      8.368582
  O      -6.868284      4.996484      9.326538
  C      -7.298167      2.969226      8.063527
  C      -6.258288      2.256206      8.810686
  O      -5.634493      2.825616      9.733523
  C      -5.876850      0.814411      8.479808
  C      -8.060817      2.361050      7.053631
  C      -9.057454      3.045618      6.364205
  O      -9.723440      2.301101      5.430008
  H      -1.355571      3.795841      1.124517
  H      -1.756768      4.613105     -0.432902
  H      -1.062421      2.952303     -0.387570
  H      -5.532126      2.120231      0.447119
  H      -6.646934     -0.749918      2.242637
  H      -4.547777     -2.584460      5.108934
  H      -3.148643     -2.585897      4.021891
  H      -2.219340     -0.583771      2.944597
  H      -0.677906      0.565831      1.858872
  H      -8.736227      9.704861      4.125817
  H      -7.691137      9.840539      2.698862
  H      -9.470496      9.947760      2.511646
  H      -6.474753      8.637640      4.221801
  H      -4.581837      8.089855      5.394721
  H      -4.936828      2.890986      3.786092
  H      -3.595975      4.029404      3.771647
  H      -7.185810      3.719799      3.872855
  H      -9.487143      5.957019      2.311709
  H     -10.954010      4.386701      4.138401
  H     -11.889786      3.882007      5.598572
  H     -12.109932      5.506437      4.874818
  H      -8.686540      6.090857      7.850602
  H      -6.214344      4.312654      9.686940
  H      -6.576076      0.361872      7.773894
  H      -5.913004      0.240469      9.425998
  H      -7.882688      1.329169      6.760352
  H     -10.378405      2.847514      4.963460
  N      -5.702639      0.688121      5.279027
93
Coordinates from ORCA-job orca E -6659.995026276522
  N      -3.258382     -0.896225      5.300593
  Mo     -4.167961      0.749852      5.983549
  N      -4.520306      0.746186      7.940980
  C      -3.435423      0.959018      8.899128
  C      -2.111491      0.439676      8.345788
  N      -1.917418      0.897740      6.963870
  C      -1.111252      0.001744      6.129949
  C      -1.911483     -1.243045      5.744442
  C      -1.582584      2.322443      6.843517
  C      -2.082066      2.886129      5.515394
  N      -3.441088      2.432174      5.218629
  H      -1.366959     -1.760349      4.929752
  H      -1.943457     -1.963230      6.587408
  H      -0.854074      0.552876      5.213112
  H      -0.163612     -0.287103      6.625353
  H      -2.051106      3.985086      5.587646
  H      -1.402519      2.611368      4.686269
  H      -2.103976      2.848348      7.654356
  H      -0.497188      2.504933      6.964513
  H      -3.659751      0.424153      9.840286
  H      -3.361224      2.027499      9.171634
  H      -2.138660     -0.659514      8.329812
  H      -1.273803      0.744010      9.002233
  C      -1.936146      3.705820      0.077972
  C      -3.326608      3.129751      0.138634
  O      -4.251025      3.687202     -0.447673
  C      -3.604464      1.883609      0.941972
  C      -4.947510      1.505921      1.042537
  C      -5.359104      0.394898      1.782628
  O      -6.662020      0.062497      1.791600
  C      -4.388559     -0.329539      2.529981
  C      -4.834748     -1.404133      3.428803
  O      -5.972537     -1.892704      3.321576
  C      -3.906253     -1.937661      4.515922
  C      -3.037396      0.031813      2.404166
  C      -2.629830      1.091611      1.603756
  O      -1.294126      1.389846      1.467267
  C      -8.618624      9.490911      3.083072
  C      -8.723467      8.000093      2.892378
  O      -9.683494      7.535316      2.237040
  C      -7.723827      7.108267      3.479681
  C      -6.615703      7.599932      4.202488
  C      -5.702566      6.738020      4.790725
  O      -4.592990      7.168692      5.470779
  C      -5.892389      5.339810      4.681116
  C      -4.965861      4.390298      5.388952
  O      -4.826862      4.427674      6.600133
  C      -4.235478      3.390967      4.491490
  C      -6.965384      4.836953      3.952614
  C      -7.885301      5.701868      3.339434
  O      -8.906976      5.176154      2.640232
  C     -11.216309      4.632787      4.871148
  C     -10.173169      5.236135      5.784735
  O     -10.129726      6.455362      5.927419
  C      -9.202839      4.359474      6.522572
  C      -8.476074      4.990968      7.541136
  C      -7.525553      4.319408      8.307172
  O      -6.885680      4.989008      9.281092
  C      -7.255057      2.942122      8.028065
  C      -6.240651      2.243408      8.821930
  O      -5.627463      2.834305      9.738721
  C      -5.855985      0.793711      8.530090
  C      -7.975406      2.315226      6.997612
  C      -8.947550      2.984220      6.259923
  O      -9.562821      2.224026      5.302640
  H      -1.526624      3.856233      1.087214
  H      -1.977313      4.656296     -0.466230
  H      -1.250860      3.009815     -0.426983
  H      -5.689186      2.105360      0.513863
  H      -6.721915     -0.770181      2.354290
  H      -4.520384     -2.613952      5.134536
  H      -3.146383     -2.572424      4.016258
  H      -2.281144     -0.529722      2.955864
  H      -0.783640      0.655293      1.849255
  H      -8.703560      9.747036      4.150028
  H      -7.648786      9.870362      2.730580
  H      -9.426032      9.980579      2.528674
  H      -6.474070      8.678858      4.303849
  H      -4.603968      8.142124      5.498912
  H      -4.990717      2.883864      3.869126
  H      -3.626010      3.990214      3.784313
  H      -7.123848      3.761596      3.868594
  H      -9.429213      5.991189      2.312860
  H     -10.736821      4.310403      3.928448
  H     -11.735928      3.780907      5.337636
  H     -11.950575      5.404257      4.613295
  H      -8.663125      6.048050      7.729629
  H      -6.241026      4.317291      9.676093
  H      -6.555520      0.317265      7.840681
  H      -5.881847      0.244068      9.489157
  H      -7.773984      1.283082      6.717520
  H     -10.211225      2.755581      4.807302
  N      -5.706438      0.675121      5.324632
93
Coordinates from ORCA-job orca E -6659.996145128144
  N      -3.233193     -0.912380      5.292846
  Mo     -4.163948      0.718023      5.985237
  N      -4.533965      0.707825      7.939874
  C      -3.458195      0.916064      8.910524
  C      -2.127394      0.405108      8.365368
  N      -1.924818      0.876307      6.989405
  C      -1.103700     -0.006388      6.155230
  C      -1.889635     -1.254512      5.752728
  C      -1.598808      2.302899      6.885311
  C      -2.094333      2.875424      5.561781
  N      -3.446708      2.414203      5.247597
  H      -1.330646     -1.763478      4.941089
  H      -1.927634     -1.980594      6.591380
  H      -0.844747      0.554335      5.244697
  H      -0.157566     -0.290790      6.655118
  H      -2.073251      3.972527      5.645791
  H      -1.407312      2.614226      4.734962
  H      -2.128434      2.818702      7.696518
  H      -0.515957      2.490064      7.015105
  H      -3.691653      0.376041      9.847548
  H      -3.389183      1.984744      9.188785
  H      -2.151286     -0.694658      8.339468
  H      -1.296273      0.706353      9.030140
  C      -2.022365      3.762948      0.054423
  C      -3.400044      3.152963      0.118872
  O      -4.333475      3.681282     -0.477523
  C      -3.652033      1.908916      0.933792
  C      -4.984275      1.496463      1.029442
  C      -5.369555      0.376754      1.771687
  O      -6.663757      0.010921      1.776757
  C      -4.384367     -0.323469      2.523011
  C      -4.804840     -1.415067      3.412839
  O      -5.935243     -1.921374      3.306761
  C      -3.860377     -1.950692      4.486715
  C      -3.044590      0.073845      2.405231
  C      -2.661121      1.144974      1.606968
  O      -1.332879      1.480086      1.479103
  C      -8.623695      9.424771      2.984885
  C      -8.694433      7.935705      2.785315
  O      -9.607764      7.455958      2.074242
  C      -7.703610      7.061511      3.412993
  C      -6.654239      7.572469      4.205566
  C      -5.744113      6.731256      4.825582
  O      -4.690478      7.192775      5.569351
  C      -5.871750      5.329211      4.666868
  C      -4.945704      4.391162      5.389974
  O      -4.791653      4.449147      6.598053
  C      -4.234042      3.368850      4.508565
  C      -6.887578      4.809959      3.868323
  C      -7.810368      5.655367      3.234876
  O      -8.782109      5.109924      2.480401
  C     -11.222106      4.738246      4.965711
  C     -10.159247      5.314053      5.876445
  O     -10.120344      6.528245      6.063495
  C      -9.175375      4.417412      6.570578
  C      -8.441131      5.018922      7.602270
  C      -7.488702      4.324449      8.344811
  O      -6.839860      4.968483      9.330334
  C      -7.231941      2.950498      8.035303
  C      -6.235303      2.221626      8.825625
  O      -5.607039      2.792718      9.745943
  C      -5.874493      0.765045      8.528095
  C      -7.955800      2.354526      6.988619
  C      -8.920173      3.050628      6.263877
  O      -9.522401      2.325065      5.271201
  H      -1.617603      3.934754      1.063162
  H      -2.084055      4.706620     -0.499676
  H      -1.320253      3.079393     -0.442330
  H      -5.739249      2.072789      0.493610
  H      -6.702528     -0.826437      2.337337
  H      -4.455306     -2.654983      5.092220
  H      -3.086372     -2.555289      3.971488
  H      -2.277478     -0.464658      2.965865
  H      -0.805864      0.768249      1.878563
  H      -8.756523      9.680250      4.046972
  H      -7.646136      9.819488      2.673070
  H      -9.415283      9.900610      2.395564
  H      -6.557705      8.652529      4.338092
  H      -4.743887      8.164522      5.615044
  H      -4.994174      2.856923      3.897777
  H      -3.618353      3.948264      3.788605
  H      -7.004777      3.734492      3.749236
  H      -9.318720      5.912361      2.148262
  H     -10.763360      4.445399      4.002990
  H     -11.731649      3.872227      5.416518
  H     -11.963001      5.515747      4.749117
  H      -8.627938      6.069770      7.822722
  H      -6.201984      4.282795      9.711415
  H      -6.583486      0.293959      7.843941
  H      -5.901917      0.219101      9.487717
  H      -7.755717      1.330604      6.676134
  H     -10.160854      2.874872      4.782236
  N      -5.692276      0.645456      5.303612
93
Coordinates from ORCA-job orca E -6659.997019116820
  N      -3.225056     -0.927288      5.291702
  Mo     -4.165723      0.693652      5.993848
  N      -4.537054      0.684592      7.948437
  C      -3.460265      0.887834      8.919786
  C      -2.129557      0.379517      8.373484
  N      -1.927803      0.858069      6.999779
  C      -1.102308     -0.018228      6.163861
  C      -1.882816     -1.266872      5.755973
  C      -1.606370      2.287734      6.899589
  C      -2.106490      2.863645      5.577528
  N      -3.457916      2.396105      5.264668
  H      -1.320571     -1.771071      4.946982
  H      -1.922195     -1.993874      6.591564
  H      -0.845148      0.546665      5.256120
  H      -0.155040     -0.300581      6.663531
  H      -2.090776      3.963267      5.664630
  H      -1.419839      2.607644      4.746551
  H      -2.136302      2.800174      7.714173
  H      -0.522994      2.478436      7.027751
  H      -3.694409      0.346912      9.853821
  H      -3.390047      1.953790      9.200392
  H      -2.153431     -0.719283      8.341745
  H      -1.297726      0.678127      9.040385
  C      -2.105659      3.810967      0.080154
  C      -3.476102      3.186454      0.152374
  O      -4.417771      3.699745     -0.446436
  C      -3.707352      1.935917      0.962191
  C      -5.033800      1.502691      1.058553
  C      -5.400592      0.373185      1.795005
  O      -6.688410     -0.008376      1.803079
  C      -4.402421     -0.318474      2.536655
  C      -4.803567     -1.423077      3.418403
  O      -5.929177     -1.942036      3.318490
  C      -3.840994     -1.961486      4.472452
  C      -3.067310      0.101020      2.417522
  C      -2.702987      1.183665      1.627847
  O      -1.380949      1.542550      1.501799
  C      -8.648022      9.392691      2.951057
  C      -8.697350      7.900921      2.754359
  O      -9.601757      7.408623      2.042303
  C      -7.704502      7.036009      3.395487
  C      -6.683991      7.555232      4.219371
  C      -5.770904      6.723777      4.850128
  O      -4.747321      7.199040      5.624615
  C      -5.862717      5.321594      4.665331
  C      -4.931254      4.391384      5.388492
  O      -4.741890      4.479171      6.590142
  C      -4.245925      3.341766      4.516187
  C      -6.851213      4.795292      3.836789
  C      -7.778843      5.630115      3.197106
  O      -8.722431      5.075602      2.414474
  C     -11.144614      4.774626      4.924605
  C     -10.110855      5.347286      5.869111
  O     -10.088024      6.558477      6.074117
  C      -9.123757      4.449209      6.557172
  C      -8.400993      5.038290      7.603395
  C      -7.453090      4.335785      8.343545
  O      -6.806059      4.969634      9.335753
  C      -7.197354      2.964447      8.024384
  C      -6.222309      2.221233      8.827718
  O      -5.624018      2.774203      9.778352
  C      -5.878197      0.759285      8.536421
  C      -7.907347      2.382293      6.961847
  C      -8.860396      3.089284      6.232987
  O      -9.449326      2.380886      5.221449
  H      -1.697424      3.988746      1.085072
  H      -2.181363      4.752448     -0.475025
  H      -1.397896      3.133828     -0.419525
  H      -5.799245      2.071399      0.529283
  H      -6.709945     -0.849512      2.356297
  H      -4.417497     -2.688174      5.069880
  H      -3.060550     -2.541744      3.939107
  H      -2.290725     -0.427371      2.973668
  H      -0.840116      0.837901      1.903993
  H      -8.784035      9.650949      4.011668
  H      -7.675307      9.799166      2.637223
  H      -9.444885      9.857016      2.360704
  H      -6.613674      8.633875      4.371088
  H      -4.824464      8.168565      5.679629
  H      -5.018029      2.820790      3.929573
  H      -3.635353      3.896992      3.773857
  H      -6.945934      3.717298      3.699007
  H      -9.263256      5.871308      2.074194
  H     -10.661885      4.505854      3.967186
  H     -11.650652      3.892663      5.348072
  H     -11.891796      5.546060      4.706864
  H      -8.592647      6.085691      7.836033
  H      -6.162218      4.281463      9.702542
  H      -6.593759      0.292202      7.855727
  H      -5.909599      0.218573      9.499768
  H      -7.703113      1.362875      6.639786
  H     -10.080829      2.938920      4.735668
  N      -5.691875      0.620731      5.308717
93
Coordinates from ORCA-job orca E -6659.997869456753
  N      -3.213309     -0.944997      5.291375
  Mo     -4.172599      0.658252      6.010109
  N      -4.540692      0.646611      7.966885
  C      -3.461348      0.849660      8.935944
  C      -2.129648      0.352650      8.383148
  N      -1.934429      0.841682      7.012223
  C      -1.100662     -0.021575      6.171055
  C      -1.868694     -1.275328      5.756017
  C      -1.627804      2.275389      6.917223
  C      -2.139455      2.851566      5.599545
  N      -3.487387      2.371448      5.290639
  H      -1.300792     -1.769766      4.945650
  H      -1.903373     -2.006777      6.587588
  H      -0.850305      0.551357      5.266354
  H      -0.149682     -0.296782      6.668155
  H      -2.136443      3.951301      5.689805
  H      -1.453707      2.604979      4.764293
  H      -2.159007      2.779753      7.736409
  H      -0.545454      2.475894      7.040561
  H      -3.690458      0.303690      9.867730
  H      -3.395326      1.913995      9.221838
  H      -2.146831     -0.745766      8.343105
  H      -1.298110      0.652156      9.050384
  C      -2.223013      3.890293      0.129047
  C      -3.581581      3.241230      0.207548
  O      -4.540219      3.749307     -0.368722
  C      -3.783587      1.978193      1.005731
  C      -5.101121      1.518915      1.106535
  C      -5.440702      0.372798      1.829950
  O      -6.722123     -0.029114      1.849095
  C      -4.423086     -0.312449      2.551139
  C      -4.795592     -1.436963      3.419942
  O      -5.911656     -1.976951      3.322383
  C      -3.810731     -1.974769      4.452764
  C      -3.096553      0.133677      2.427141
  C      -2.760017      1.236337      1.653301
  O      -1.446944      1.626171      1.526998
  C      -8.648626      9.364188      2.879146
  C      -8.685577      7.872354      2.682922
  O      -9.557650      7.376280      1.934855
  C      -7.709376      7.010601      3.355333
  C      -6.724236      7.532384      4.218788
  C      -5.817830      6.706875      4.868472
  O      -4.830672      7.192892      5.680351
  C      -5.876106      5.305628      4.656984
  C      -4.943336      4.381057      5.384380
  O      -4.726906      4.492652      6.579835
  C      -4.279060      3.302969      4.527621
  C      -6.834041      4.778473      3.792107
  C      -7.759001      5.606318      3.140469
  O      -8.678473      5.046268      2.332868
  C     -11.021582      4.829109      4.867467
  C     -10.005824      5.385716      5.840952
  O      -9.992498      6.592342      6.071850
  C      -9.036290      4.475258      6.537484
  C      -8.325662      5.051027      7.599537
  C      -7.397693      4.334951      8.351509
  O      -6.759338      4.957111      9.357262
  C      -7.154456      2.962038      8.031094
  C      -6.206478      2.201719      8.849090
  O      -5.612627      2.745721      9.807544
  C      -5.878754      0.735529      8.560580
  C      -7.851017      2.392886      6.953598
  C      -8.780852      3.114798      6.209984
  O      -9.357732      2.419079      5.183295
  H      -1.804430      4.060791      1.130601
  H      -2.320964      4.837698     -0.412242
  H      -1.510940      3.231111     -0.388979
  H      -5.882040      2.081328      0.593455
  H      -6.723235     -0.875396      2.395285
  H      -4.361448     -2.731472      5.037632
  H      -3.019553     -2.520474      3.898478
  H      -2.305864     -0.387583      2.969920
  H      -0.888924      0.931736      1.923934
  H      -8.813960      9.625724      3.934746
  H      -7.668364      9.772438      2.591186
  H      -9.429936      9.824272      2.265438
  H      -6.674548      8.609986      4.386579
  H      -4.928324      8.160067      5.740739
  H      -5.057970      2.767749      3.964736
  H      -3.673635      3.833976      3.764029
  H      -6.911655      3.701299      3.636781
  H      -9.227822      5.836047      1.995516
  H     -10.523295      4.574860      3.913973
  H     -11.535370      3.940461      5.266666
  H     -11.763707      5.605295      4.648808
  H      -8.511973      6.098526      7.836051
  H      -6.134202      4.258049      9.735372
  H      -6.602323      0.271809      7.885249
  H      -5.908541      0.200080      9.527102
  H      -7.650621      1.373104      6.630619
  H      -9.972903      2.987316      4.689185
  N      -5.698779      0.575290      5.326018
93
Coordinates from ORCA-job orca E -6659.998602966912
  N      -3.186990     -0.963237      5.288559
  Mo     -4.176055      0.613980      6.026265
  N      -4.549692      0.597204      7.984823
  C      -3.470203      0.800684      8.954612
  C      -2.134105      0.322275      8.397271
  N      -1.941776      0.826090      7.031453
  C      -1.091782     -0.017280      6.186074
  C      -1.838839     -1.278397      5.755778
  C      -1.658080      2.264642      6.945016
  C      -2.179342      2.838313      5.630887
  N      -3.520111      2.340174      5.321525
  H      -1.259591     -1.757102      4.943664
  H      -1.867621     -2.017852      6.580898
  H      -0.846567      0.567774      5.287545
  H      -0.138333     -0.282162      6.684227
  H      -2.195937      3.936823      5.723501
  H      -1.490232      2.603995      4.794971
  H      -2.195694      2.756749      7.767179
  H      -0.578790      2.480342      7.066687
  H      -3.694490      0.244367      9.882127
  H      -3.412813      1.862972      9.251528
  H      -2.139022     -0.775832      8.344594
  H      -1.307481      0.624165      9.069204
  C      -2.380239      3.996364      0.190620
  C      -3.723624      3.319194      0.293841
  O      -4.707312      3.819579     -0.245266
  C      -3.881144      2.035603      1.069783
  C      -5.184604      1.538816      1.176718
  C      -5.482989      0.366096      1.874897
  O      -6.753217     -0.071618      1.903531
  C      -4.437320     -0.309232      2.564839
  C      -4.768698     -1.460788      3.414799
  O      -5.872948     -2.025170      3.323067
  C      -3.757070     -1.989413      4.426119
  C      -3.125063      0.174196      2.434802
  C      -2.829605      1.305788      1.685673
  O      -1.529749      1.736579      1.556112
  C      -8.632276      9.329924      2.781936
  C      -8.667771      7.838757      2.591569
  O      -9.526454      7.339198      1.830638
  C      -7.706879      6.977793      3.288895
  C      -6.757441      7.499547      4.189992
  C      -5.864173      6.678447      4.864789
  O      -4.918840      7.175116      5.716327
  C      -5.895208      5.277816      4.635024
  C      -4.966787      4.358102      5.372330
  O      -4.733214      4.487713      6.563356
  C      -4.313640      3.253193      4.536894
  C      -6.821346      4.753093      3.732698
  C      -7.735270      5.575420      3.060583
  O      -8.622661      5.011304      2.219175
  C     -10.885958      4.916977      4.822251
  C      -9.878327      5.442492      5.822482
  O      -9.852752      6.645274      6.072803
  C      -8.939532      4.507489      6.528195
  C      -8.237632      5.062848      7.606994
  C      -7.338468      4.324888      8.372229
  O      -6.703859      4.930821      9.390962
  C      -7.120001      2.948348      8.050561
  C      -6.200931      2.164193      8.878539
  O      -5.603960      2.695071      9.842841
  C      -5.885740      0.697067      8.581601
  C      -7.806236      2.398633      6.956776
  C      -8.703562      3.144049      6.196530
  O      -9.265764      2.468025      5.148604
  H      -1.933890      4.156898      1.181782
  H      -2.509776      4.950662     -0.331636
  H      -1.673633      3.357626     -0.359509
  H      -5.987844      2.092211      0.688949
  H      -6.724197     -0.929899      2.431155
  H      -4.274212     -2.781391      4.994960
  H      -2.951360     -2.490845      3.850665
  H      -2.313855     -0.339345      2.954486
  H      -0.948288      1.053475      1.936084
  H      -8.806635      9.598064      3.834423
  H      -7.647529      9.733611      2.502513
  H      -9.406163      9.787624      2.157030
  H      -6.725932      8.575862      4.372110
  H      -5.032054      8.140950      5.773300
  H      -5.092353      2.698877      3.994364
  H      -3.709764      3.760420      3.756472
  H      -6.885118      3.678651      3.561695
  H      -9.161043      5.797881      1.861154
  H     -10.379562      4.659957      3.873186
  H     -11.426009      4.035709      5.201922
  H     -11.605714      5.712461      4.598135
  H      -8.407937      6.112235      7.847208
  H      -6.109519      4.213109      9.783677
  H      -6.615017      0.240752      7.906473
  H      -5.914667      0.160934      9.547702
  H      -7.617459      1.376511      6.633108
  H      -9.847476      3.055516      4.636449
  N      -5.700640      0.511586      5.339786
93
Coordinates from ORCA-job orca E -6659.999259596187
  N      -3.168105     -0.969819      5.284749
  Mo     -4.173168      0.586870      6.044889
  N      -4.554785      0.558795      8.003177
  C      -3.475997      0.752506      8.976289
  C      -2.137746      0.285004      8.415312
  N      -1.942848      0.805864      7.056366
  C      -1.083012     -0.021523      6.204780
  C      -1.819314     -1.281915      5.754024
  C      -1.670100      2.247291      6.984906
  C      -2.193071      2.827883      5.674980
  N      -3.530290      2.323207      5.361119
  H      -1.232810     -1.746708      4.939068
  H      -1.847923     -2.031628      6.569863
  H      -0.836790      0.576261      5.315055
  H      -0.130350     -0.286115      6.704480
  H      -2.218582      3.925125      5.774873
  H      -1.501663      2.603295      4.838323
  H      -2.212001      2.727721      7.810807
  H      -0.592653      2.469622      7.109044
  H      -3.700011      0.183168      9.896555
  H      -3.420970      1.810954      9.288308
  H      -2.138572     -0.812414      8.347595
  H      -1.314365      0.580676      9.093900
  C      -2.538498      4.084220      0.219901
  C      -3.867226      3.383608      0.349116
  O      -4.870704      3.869505     -0.166469
  C      -3.984070      2.086591      1.109885
  C      -5.273474      1.555600      1.221718
  C      -5.535900      0.367132      1.907152
  O      -6.794480     -0.102578      1.940803
  C      -4.466809     -0.291198      2.578025
  C      -4.761783     -1.461201      3.416606
  O      -5.855204     -2.047230      3.331807
  C      -3.722937     -1.986866      4.401545
  C      -3.168645      0.227101      2.443712
  C      -2.909273      1.376759      1.708312
  O      -1.622591      1.845160      1.578265
  C      -8.635023      9.278447      2.697958
  C      -8.633887      7.789103      2.493040
  O      -9.446085      7.280174      1.689047
  C      -7.681327      6.940411      3.217853
  C      -6.774921      7.472904      4.154994
  C      -5.888152      6.665715      4.856302
  O      -4.991318      7.180012      5.747135
  C      -5.879225      5.266214      4.613122
  C      -4.958223      4.357985      5.369760
  O      -4.720529      4.508765      6.558470
  C      -4.316815      3.226505      4.558340
  C      -6.763347      4.732709      3.673470
  C      -7.673749      5.539254      2.979799
  O      -8.530650      4.959127      2.116736
  C     -10.770616      4.984087      4.787857
  C      -9.783306      5.485924      5.820489
  O      -9.753688      6.684923      6.088907
  C      -8.864233      4.533806      6.529172
  C      -8.180393      5.067279      7.630064
  C      -7.303096      4.310857      8.402871
  O      -6.681018      4.898245      9.439639
  C      -7.092753      2.935928      8.069243
  C      -6.197945      2.131132      8.905081
  O      -5.618922      2.641586      9.891774
  C      -5.891359      0.664921      8.596503
  C      -7.759782      2.408198      6.952269
  C      -8.630249      3.174100      6.181015
  O      -9.168377      2.522484      5.105198
  H      -2.071208      4.247199      1.200917
  H      -2.695530      5.038322     -0.295038
  H      -1.835207      3.458957     -0.349690
  H      -6.094975      2.094547      0.748324
  H      -6.740254     -0.966628      2.456682
  H      -4.210684     -2.807444      4.955602
  H      -2.911348     -2.450931      3.803428
  H      -2.340507     -0.272136      2.950405
  H      -1.021061      1.177639      1.954221
  H      -8.849621      9.533475      3.746247
  H      -7.648691      9.702462      2.456381
  H      -9.395590      9.727258      2.050607
  H      -6.773113      8.547679      4.348327
  H      -5.127144      8.143598      5.798686
  H      -5.099033      2.663124      4.031302
  H      -3.708521      3.708164      3.765337
  H      -6.801454      3.659166      3.491429
  H      -9.079838      5.733825      1.751592
  H     -10.248820      4.733108      3.845241
  H     -11.327427      4.103041      5.142729
  H     -11.476734      5.790211      4.558575
  H      -8.347145      6.114346      7.882522
  H      -6.103778      4.167265      9.834136
  H      -6.621658      0.219937      7.915031
  H      -5.926102      0.121764      9.558389
  H      -7.572703      1.388452      6.619487
  H      -9.719194      3.128444      4.579982
  N      -5.696406      0.480014      5.355342
93
Coordinates from ORCA-job orca E -6659.999859792109
  N      -3.148666     -0.965723      5.284206
  Mo     -4.166330      0.564875      6.079890
  N      -4.557547      0.515048      8.036639
  C      -3.480183      0.693025      9.013812
  C      -2.140380      0.235970      8.447851
  N      -1.939896      0.779751      7.098821
  C      -1.071783     -0.028900      6.237203
  C      -1.800890     -1.282536      5.754940
  C      -1.674025      2.223694      7.050750
  C      -2.196722      2.819721      5.747808
  N      -3.532652      2.314283      5.428704
  H      -1.207644     -1.729272      4.934444
  H      -1.832871     -2.048480      6.555730
  H      -0.820061      0.586650      5.361163
  H      -0.122133     -0.300254      6.738942
  H      -2.226342      3.915168      5.860975
  H      -1.505132      2.606236      4.908199
  H      -2.218981      2.688949      7.882953
  H      -0.597916      2.449513      7.179403
  H      -3.704305      0.105467      9.922925
  H      -3.426067      1.745277      9.346823
  H      -2.140224     -0.860141      8.359986
  H      -1.319953      0.519041      9.135354
  C      -2.764968      4.185518      0.222484
  C      -4.071738      3.453548      0.388607
  O      -5.103005      3.922952     -0.086350
  C      -4.133935      2.146231      1.137895
  C      -5.404487      1.575747      1.267011
  C      -5.620345      0.376872      1.949903
  O      -6.864545     -0.127490      2.002043
  C      -4.520271     -0.254990      2.597140
  C      -4.766173     -1.443525      3.427145
  O      -5.844180     -2.058785      3.353462
  C      -3.690533     -1.966359      4.374396
  C      -3.241605      0.305115      2.448361
  C      -3.029500      1.468499      1.718296
  O      -1.761274      1.982579      1.581645
  C      -8.619540      9.226158      2.604328
  C      -8.561476      7.740300      2.379298
  O      -9.325051      7.215288      1.539764
  C      -7.614004      6.911887      3.134442
  C      -6.762850      7.458806      4.112830
  C      -5.889246      6.668908      4.851541
  O      -5.054323      7.202604      5.788325
  C      -5.835460      5.270951      4.601548
  C      -4.935349      4.374375      5.390834
  O      -4.700802      4.553859      6.577419
  C      -4.307254      3.213084      4.609848
  C      -6.661682      4.725653      3.616071
  C      -7.560365      5.512762      2.888415
  O      -8.370506      4.913449      1.992723
  C     -10.655729      5.005473      4.738270
  C      -9.674321      5.498796      5.780935
  O      -9.648588      6.695272      6.061454
  C      -8.772345      4.538494      6.500694
  C      -8.115733      5.056353      7.624950
  C      -7.267378      4.285204      8.416356
  O      -6.671701      4.856869      9.476645
  C      -7.061404      2.910551      8.079449
  C      -6.198588      2.090641      8.934935
  O      -5.641952      2.588262      9.941414
  C      -5.895859      0.625270      8.621539
  C      -7.699095      2.399248      6.936528
  C      -8.535664      3.181467      6.144837
  O      -9.042766      2.549329      5.042596
  H      -2.270432      4.355768      1.188826
  H      -2.960323      5.137092     -0.283962
  H      -2.066083      3.578083     -0.371568
  H      -6.249500      2.092998      0.811113
  H      -6.779527     -0.990033      2.514826
  H      -4.141101     -2.820938      4.908569
  H      -2.876550     -2.383813      3.745662
  H      -2.391338     -0.171115      2.940366
  H      -1.135212      1.341500      1.963097
  H      -8.876077      9.457669      3.648771
  H      -7.640000      9.685064      2.401524
  H      -9.372899      9.659923      1.938548
  H      -6.797648      8.531426      4.315330
  H      -5.212935      8.163257      5.827402
  H      -5.096628      2.645871      4.098553
  H      -3.691400      3.664583      3.805062
  H      -6.666361      3.653112      3.423535
  H      -8.920026      5.674913      1.603422
  H     -10.135769      4.751647      3.795702
  H     -11.218705      4.126233      5.087438
  H     -11.356266      5.816128      4.507464
  H      -8.283360      6.101515      7.884350
  H      -6.117807      4.113951      9.883078
  H      -6.623260      0.190469      7.930498
  H      -5.940522      0.075627      9.579548
  H      -7.512350      1.379924      6.601936
  H      -9.551620      3.173338      4.495334
  N      -5.689466      0.459597      5.389173
93
Coordinates from ORCA-job orca E -6660.000058827896
  N      -3.123127     -0.970330      5.273397
  Mo     -4.169020      0.532954      6.085060
  N      -4.577427      0.464166      8.038627
  C      -3.508710      0.638538      9.024972
  C      -2.160396      0.202186      8.463542
  N      -1.954074      0.764553      7.122829
  C      -1.067662     -0.024402      6.262015
  C      -1.777946     -1.279187      5.755827
  C      -1.707140      2.213260      7.092247
  C      -2.227353      2.816667      5.790736
  N      -3.555159      2.297555      5.457530
  H      -1.171143     -1.709109      4.936930
  H      -1.811368     -2.055172      6.546477
  H      -0.810581      0.603859      5.396905
  H      -0.121940     -0.292567      6.772552
  H      -2.270287      3.911046      5.913767
  H      -1.528003      2.618032      4.953337
  H      -2.264881      2.662202      7.925147
  H      -0.635184      2.452334      7.232442
  H      -3.732688      0.036277      9.924276
  H      -3.466646      1.686542      9.372533
  H      -2.149022     -0.892699      8.362103
  H      -1.348220      0.483989      9.161562
  C      -2.875468      4.263795      0.270291
  C      -4.162830      3.496313      0.425882
  O      -5.207472      3.950627     -0.034733
  C      -4.189987      2.176240      1.154236
  C      -5.444526      1.568232      1.271315
  C      -5.630256      0.358322      1.943812
  O      -6.860717     -0.177909      1.987955
  C      -4.515103     -0.249637      2.588448
  C      -4.729069     -1.453714      3.405229
  O      -5.794552     -2.090910      3.333540
  C      -3.637360     -1.964049      4.340500
  C      -3.252489      0.348874      2.451637
  C      -3.069896      1.525303      1.734643
  O      -1.817075      2.079780      1.615225
  C      -8.671309      9.142892      2.511171
  C      -8.581121      7.659391      2.280502
  O      -9.319307      7.122989      1.426162
  C      -7.633329      6.847190      3.052411
  C      -6.814174      7.405687      4.050740
  C      -5.946040      6.629284      4.809975
  O      -5.145076      7.175979      5.768493
  C      -5.862056      5.233039      4.558863
  C      -4.969809      4.348288      5.369720
  O      -4.742992      4.550478      6.553305
  C      -4.326688      3.178779      4.615970
  C      -6.656049      4.676843      3.551892
  C      -7.550721      5.449994      2.805388
  O      -8.331055      4.839375      1.891771
  C     -10.499059      5.176256      4.754921
  C      -9.527803      5.618643      5.829693
  O      -9.479862      6.806857      6.142380
  C      -8.665965      4.617284      6.543871
  C      -8.013753      5.088611      7.690832
  C      -7.203232      4.272658      8.478371
  O      -6.607860      4.801519      9.561678
  C      -7.033464      2.900189      8.112380
  C      -6.204427      2.039075      8.959787
  O      -5.656737      2.500746      9.988069
  C      -5.920238      0.576297      8.614522
  C      -7.671905      2.434106      6.950735
  C      -8.468182      3.260626      6.163595
  O      -8.985733      2.667531      5.045015
  H      -2.387885      4.437220      1.239407
  H      -3.095103      5.214859     -0.226880
  H      -2.159082      3.681197     -0.328233
  H      -6.301835      2.067037      0.817810
  H      -6.753971     -1.041923      2.493137
  H      -4.061348     -2.843963      4.855398
  H      -2.811916     -2.341733      3.701519
  H      -2.391915     -0.106523      2.945362
  H      -1.176180      1.459586      2.007883
  H      -8.949137      9.360935      3.553280
  H      -7.697993      9.622106      2.326138
  H      -9.422385      9.566149      1.836234
  H      -6.872197      8.476629      4.255368
  H      -5.317543      8.134593      5.799428
  H      -5.109117      2.598017      4.110185
  H      -3.707015      3.618021      3.807523
  H      -6.639425      3.605139      3.355728
  H      -8.877753      5.592965      1.485225
  H      -9.971755      4.943286      3.811412
  H     -11.081377      4.295333      5.066199
  H     -11.182157      6.005904      4.539598
  H      -8.152260      6.132622      7.971315
  H      -6.080912      4.034805      9.961731
  H      -6.647423      0.165545      7.908772
  H      -5.979382      0.007656      9.560484
  H      -7.516305      1.416063      6.598140
  H      -9.457400      3.321009      4.500178
  N      -5.685967      0.411276      5.383798
93
Coordinates from ORCA-job orca E -6660.000320349531
  N      -3.137033     -0.977485      5.269784
  Mo     -4.171178      0.532824      6.085147
  N      -4.583338      0.473013      8.037582
  C      -3.515831      0.642739      9.024472
  C      -2.170970      0.190868      8.467254
  N      -1.954824      0.742784      7.124235
  C      -1.075217     -0.063019      6.272839
  C      -1.801509     -1.307230      5.763734
  C      -1.691472      2.188134      7.087267
  C      -2.204823      2.793810      5.784548
  N      -3.540855      2.292707      5.456569
  H      -1.195376     -1.746897      4.949471
  H      -1.853178     -2.082085      6.554670
  H      -0.798685      0.557831      5.408471
  H      -0.139312     -0.345862      6.792909
  H      -2.231199      3.888755      5.905034
  H      -1.511043      2.581980      4.945561
  H      -2.244580      2.646140      7.918276
  H      -0.617221      2.415688      7.228172
  H      -3.744182      0.043090      9.924850
  H      -3.466064      1.691476      9.369949
  H      -2.171643     -0.904891      8.372361
  H      -1.357197      0.466584      9.165581
  C      -2.832762      4.301642      0.321137
  C      -4.120546      3.528060      0.442633
  O      -5.156614      3.984121     -0.034573
  C      -4.156856      2.196734      1.151080
  C      -5.412330      1.584868      1.241459
  C      -5.609553      0.373377      1.909071
  O      -6.841316     -0.161239      1.934960
  C      -4.504756     -0.237186      2.568507
  C      -4.728231     -1.443823      3.379402
  O      -5.800084     -2.070495      3.309459
  C      -3.644641     -1.959322      4.320931
  C      -3.241241      0.363680      2.455791
  C      -3.046850      1.544542      1.748887
  O      -1.793529      2.103513      1.659842
  C      -8.718401      9.115822      2.514932
  C      -8.606651      7.632433      2.289104
  O      -9.374063      7.075417      1.474614
  C      -7.618143      6.842302      3.033079
  C      -6.760862      7.421334      3.987192
  C      -5.870944      6.659013      4.736058
  O      -5.039719      7.223554      5.658647
  C      -5.800063      5.256433      4.516717
  C      -4.904295      4.379871      5.336565
  O      -4.658571      4.608671      6.512219
  C      -4.295022      3.179550      4.604318
  C      -6.627924      4.680934      3.548589
  C      -7.545784      5.439364      2.815984
  O      -8.366385      4.806643      1.955944
  C     -10.597690      5.155494      4.824028
  C      -9.564272      5.608727      5.835207
  O      -9.464786      6.805431      6.097059
  C      -8.694722      4.612618      6.545995
  C      -8.010680      5.099003      7.667197
  C      -7.197958      4.287253      8.456763
  O      -6.583666      4.827111      9.523352
  C      -7.047994      2.907090      8.111648
  C      -6.205797      2.054227      8.954065
  O      -5.646664      2.522755      9.973023
  C      -5.925859      0.589895      8.612190
  C      -7.722385      2.424884      6.976575
  C      -8.527931      3.244370      6.192497
  O      -9.088433      2.632581      5.104442
  H      -2.373272      4.478111      1.303356
  H      -3.044058      5.251766     -0.181597
  H      -2.096221      3.723488     -0.256986
  H      -6.262152      2.086653      0.777320
  H      -6.741935     -1.027362      2.438227
  H      -4.070226     -2.845687      4.823563
  H      -2.813674     -2.326545      3.682873
  H      -2.389555     -0.091968      2.964747
  H      -1.161734      1.489499      2.075320
  H      -8.959933      9.332414      3.565629
  H      -7.764439      9.615334      2.289046
  H      -9.505003      9.519134      1.868758
  H      -6.810649      8.496412      4.171242
  H      -5.205097      8.183941      5.669891
  H      -5.098051      2.612232      4.116086
  H      -3.669923      3.588132      3.784176
  H      -6.626244      3.605498      3.380515
  H      -8.922043      5.550676      1.544893
  H     -10.129027      4.880707      3.861740
  H     -11.181653      4.297692      5.191948
  H     -11.273136      5.993515      4.617188
  H      -8.129513      6.150128      7.929665
  H      -6.063930      4.060847      9.933614
  H      -6.655849      0.181205      7.908335
  H      -5.986401      0.022227      9.558234
  H      -7.592852      1.396723      6.643867
  H      -9.551035      3.282158      4.546864
  N      -5.690150      0.417243      5.387303
93
Coordinates from ORCA-job orca E -6660.000514862895
  N      -3.165759     -0.972395      5.276777
  Mo     -4.175749      0.553267      6.092344
  N      -4.570225      0.497237      8.047590
  C      -3.495964      0.660993      9.028841
  C      -2.158990      0.195537      8.463110
  N      -1.950096      0.741564      7.116189
  C      -1.085769     -0.075639      6.259517
  C      -1.829970     -1.314618      5.762984
  C      -1.671657      2.184025      7.075215
  C      -2.187586      2.794363      5.776100
  N      -3.529913      2.306943      5.455320
  H      -1.234970     -1.765567      4.946818
  H      -1.883512     -2.084423      6.558423
  H      -0.811380      0.539718      5.390206
  H      -0.147837     -0.366240      6.772046
  H      -2.201087      3.889413      5.897345
  H      -1.501306      2.576247      4.933161
  H      -2.214804      2.648739      7.909290
  H      -0.594373      2.400662      7.209490
  H      -3.724021      0.067114      9.932705
  H      -3.435245      1.710348      9.369155
  H      -2.171053     -0.900414      8.372857
  H      -1.336094      0.466429      9.152550
  C      -2.815021      4.268838      0.304079
  C      -4.105055      3.496547      0.398963
  O      -5.126771      3.939895     -0.119118
  C      -4.159820      2.180063      1.132770
  C      -5.419869      1.578677      1.219279
  C      -5.633064      0.382821      1.908947
  O      -6.869533     -0.140834      1.936241
  C      -4.539986     -0.224575      2.589256
  C      -4.782103     -1.417627      3.411983
  O      -5.858315     -2.036379      3.335881
  C      -3.697714     -1.953172      4.340469
  C      -3.269946      0.364083      2.477504
  C      -3.060349      1.531828      1.754819
  O      -1.802238      2.079641      1.666334
  C      -8.765976      9.118872      2.591596
  C      -8.628436      7.642255      2.337355
  O      -9.381323      7.090619      1.505534
  C      -7.630302      6.854673      3.070343
  C      -6.782731      7.433654      4.034034
  C      -5.879874      6.674781      4.769663
  O      -5.051448      7.239052      5.695197
  C      -5.788737      5.276202      4.532248
  C      -4.878326      4.402640      5.341871
  O      -4.631634      4.626712      6.517784
  C      -4.282267      3.198597      4.607260
  C      -6.607812      4.700342      3.556888
  C      -7.533823      5.456443      2.830316
  O      -8.334075      4.825289      1.950412
  C     -10.570251      5.100690      4.763428
  C      -9.546216      5.573690      5.774135
  O      -9.460114      6.773536      6.024973
  C      -8.673155      4.592583      6.501124
  C      -8.024916      5.090265      7.638761
  C      -7.217025      4.292718      8.446784
  O      -6.646172      4.840784      9.532680
  C      -7.029166      2.917215      8.100351
  C      -6.198373      2.073275      8.962651
  O      -5.659210      2.545914      9.990112
  C      -5.910526      0.608584      8.629874
  C      -7.658932      2.426679      6.944116
  C      -8.466835      3.229931      6.145680
  O      -8.978058      2.610946      5.037590
  H      -2.394302      4.466472      1.299846
  H      -3.010673      5.208414     -0.224446
  H      -2.055787      3.682217     -0.234384
  H      -6.260856      2.077667      0.736394
  H      -6.781786     -0.995552      2.462549
  H      -4.132312     -2.830736      4.850497
  H      -2.879463     -2.336533      3.695400
  H      -2.426482     -0.088996      3.001974
  H      -1.179258      1.470377      2.101494
  H      -9.022707      9.310816      3.643568
  H      -7.818285      9.638585      2.385792
  H      -9.552147      9.522267      1.945028
  H      -6.848370      8.505845      4.231405
  H      -5.233944      8.195880      5.724082
  H      -5.090290      2.637317      4.120751
  H      -3.658523      3.604738      3.784573
  H      -6.588575      3.626509      3.372973
  H      -8.902558      5.566418      1.549439
  H     -10.088960      4.821412      3.808560
  H     -11.149199      4.241566      5.136465
  H     -11.252655      5.929900      4.544262
  H      -8.172436      6.137872      7.900696
  H      -6.124396      4.084155      9.955980
  H      -6.639833      0.191679      7.930220
  H      -5.965794      0.044726      9.578585
  H      -7.492929      1.405075      6.606553
  H      -9.444629      3.250455      4.471717
  N      -5.699451      0.457783      5.402969
93
Coordinates from ORCA-job orca E -6660.000723426109
  N      -3.138817     -0.978401      5.276654
  Mo     -4.168424      0.537729      6.085815
  N      -4.586780      0.480213      8.036742
  C      -3.523314      0.645781      9.029861
  C      -2.177642      0.188289      8.478356
  N      -1.955220      0.737144      7.134549
  C      -1.075019     -0.074036      6.288658
  C      -1.807027     -1.314875      5.779033
  C      -1.684743      2.181320      7.096440
  C      -2.188982      2.788336      5.790829
  N      -3.526402      2.296099      5.458372
  H      -1.199284     -1.761584      4.969878
  H      -1.867453     -2.086413      6.572333
  H      -0.789675      0.544555      5.425080
  H      -0.143721     -0.362168      6.814752
  H      -2.207759      3.883583      5.910399
  H      -1.493434      2.570986      4.954525
  H      -2.239983      2.642957      7.924354
  H      -0.610326      2.404330      7.242894
  H      -3.758045      0.048362      9.929636
  H      -3.470642      1.694118      9.374106
  H      -2.183030     -0.907544      8.386206
  H      -1.364296      0.462206      9.178023
  C      -2.886082      4.296744      0.316784
  C      -4.155551      3.489308      0.395210
  O      -5.184089      3.907695     -0.130068
  C      -4.183788      2.172075      1.128866
  C      -5.430129      1.541894      1.205864
  C      -5.621224      0.342354      1.895416
  O      -6.845761     -0.209258      1.915116
  C      -4.519164     -0.240750      2.582608
  C      -4.740879     -1.441092      3.400539
  O      -5.806860     -2.077154      3.321139
  C      -3.650350     -1.961057      4.330739
  C      -3.262367      0.377257      2.481619
  C      -3.074959      1.551211      1.762800
  O      -1.830554      2.132003      1.691883
  C      -8.793643      9.092075      2.612461
  C      -8.635302      7.623206      2.329677
  O      -9.378117      7.075892      1.485946
  C      -7.628929      6.837001      3.051824
  C      -6.781164      7.414627      4.015494
  C      -5.877243      6.655378      4.748833
  O      -5.050402      7.218890      5.676098
  C      -5.788071      5.256662      4.511990
  C      -4.886040      4.380978      5.328119
  O      -4.639735      4.613120      6.502198
  C      -4.274583      3.180871      4.600131
  C      -6.605073      4.682828      3.533692
  C      -7.529698      5.440135      2.806738
  O      -8.331757      4.809503      1.927721
  C     -10.546009      5.185612      4.785841
  C      -9.495502      5.638656      5.778316
  O      -9.384356      6.836651      6.030280
  C      -8.639180      4.638424      6.499552
  C      -7.975518      5.118494      7.635763
  C      -7.183585      4.299968      8.439225
  O      -6.595402      4.831748      9.524322
  C      -7.027848      2.921708      8.088811
  C      -6.216844      2.058036      8.950881
  O      -5.682953      2.515731      9.987893
  C      -5.933197      0.595043      8.604792
  C      -7.669454      2.449637      6.931311
  C      -8.463268      3.273069      6.138965
  O      -8.996339      2.668988      5.032917
  H      -2.488115      4.509203      1.319150
  H      -3.099171      5.229065     -0.217597
  H      -2.102335      3.729734     -0.206602
  H      -6.278539      2.021357      0.716144
  H      -6.743085     -1.058903      2.446845
  H      -4.070499     -2.850221      4.832844
  H      -2.822147     -2.324664      3.686807
  H      -2.412822     -0.056652      3.012318
  H      -1.199835      1.544424      2.145918
  H      -9.058890      9.255248      3.667837
  H      -7.852121      9.629447      2.423678
  H      -9.582102      9.498339      1.970417
  H      -6.848617      8.485875      4.216493
  H      -5.232396      8.175843      5.704459
  H      -5.074751      2.612550      4.109131
  H      -3.646164      3.588009      3.781586
  H      -6.586478      3.609669      3.347165
  H      -8.902212      5.550214      1.528854
  H     -10.090404      4.908444      3.817955
  H     -11.125836      4.329539      5.163488
  H     -11.222670      6.024841      4.587533
  H      -8.096833      6.168653      7.900719
  H      -6.087372      4.062589      9.941550
  H      -6.656602      0.188960      7.892694
  H      -6.001855      0.022711      9.547777
  H      -7.529176      1.425032      6.591316
  H      -9.443623      3.321833      4.466873
  N      -5.683822      0.430096      5.379989
93
Coordinates from ORCA-job orca E -6660.000718566665
  N      -3.121162     -0.979528      5.277402
  Mo     -4.159382      0.530041      6.087520
  N      -4.584821      0.474078      8.037264
  C      -3.525186      0.643069      9.034797
  C      -2.176319      0.188125      8.488412
  N      -1.950062      0.734784      7.144336
  C      -1.063494     -0.075473      6.303749
  C      -1.791458     -1.315698      5.787559
  C      -1.682181      2.178764      7.103727
  C      -2.182797      2.780526      5.795174
  N      -3.520198      2.290020      5.462946
  H      -1.178302     -1.761630      4.981951
  H      -1.856636     -2.087925      6.579874
  H      -0.771534      0.544422      5.443593
  H      -0.136181     -0.364201      6.836093
  H      -2.200355      3.875989      5.909725
  H      -1.485997      2.557856      4.960899
  H      -2.240986      2.642042      7.928109
  H      -0.608807      2.403504      7.252900
  H      -3.761833      0.045431      9.934472
  H      -3.476243      1.692246      9.379003
  H      -2.179009     -0.908045      8.397834
  H      -1.366119      0.465216      9.190154
  C      -2.998047      4.338606      0.353839
  C      -4.252982      3.507643      0.431236
  O      -5.289810      3.909704     -0.089796
  C      -4.255841      2.187295      1.159992
  C      -5.492960      1.541852      1.250406
  C      -5.659695      0.334566      1.933379
  O      -6.877983     -0.229291      1.967358
  C      -4.539908     -0.242914      2.598158
  C      -4.733172     -1.451613      3.411681
  O      -5.797418     -2.094010      3.356634
  C      -3.624105     -1.961036      4.325504
  C      -3.292337      0.391120      2.482836
  C      -3.130946      1.575192      1.774677
  O      -1.895836      2.175131      1.696021
  C      -8.782890      9.089007      2.615829
  C      -8.599308      7.631253      2.298954
  O      -9.332939      7.088155      1.443914
  C      -7.587291      6.844979      3.012499
  C      -6.746835      7.418500      3.984106
  C      -5.847640      6.657563      4.720037
  O      -5.028270      7.220641      5.653778
  C      -5.756432      5.259307      4.478933
  C      -4.867520      4.380677      5.306225
  O      -4.621939      4.620875      6.479024
  C      -4.262832      3.168529      4.593577
  C      -6.562901      4.690567      3.488099
  C      -7.483125      5.450940      2.758243
  O      -8.280279      4.825150      1.870780
  C     -10.478956      5.181467      4.730753
  C      -9.474411      5.633185      5.770756
  O      -9.378025      6.829973      6.035559
  C      -8.626957      4.631616      6.499665
  C      -7.982818      5.104368      7.650304
  C      -7.199793      4.281003      8.458357
  O      -6.634020      4.803551      9.560302
  C      -7.030623      2.907843      8.095331
  C      -6.224763      2.039949      8.957959
  O      -5.705236      2.490230     10.005728
  C      -5.933232      0.580371      8.603356
  C      -7.655244      2.443142      6.925620
  C      -8.442618      3.270341      6.130558
  O      -8.968509      2.672075      5.017634
  H      -2.609886      4.559964      1.358765
  H      -3.226166      5.266780     -0.181329
  H      -2.201573      3.786122     -0.164396
  H      -6.353902      2.014630      0.776292
  H      -6.757469     -1.083016      2.491737
  H      -4.022032     -2.863227      4.822301
  H      -2.795447     -2.302503      3.670366
  H      -2.429720     -0.036541      2.997177
  H      -1.254984      1.600353      2.151893
  H      -9.057027      9.219071      3.673935
  H      -7.849573      9.646736      2.447418
  H      -9.574393      9.497801      1.978846
  H      -6.819289      8.487519      4.192337
  H      -5.212030      8.177662      5.682648
  H      -5.063899      2.597181      4.107973
  H      -3.629954      3.562755      3.771966
  H      -6.543488      3.619041      3.294717
  H      -8.848823      5.567291      1.473861
  H      -9.986442      4.954422      3.767309
  H     -11.038294      4.292436      5.058386
  H     -11.176171      6.005425      4.540210
  H      -8.111593      6.151665      7.922919
  H      -6.140260      4.029193      9.985510
  H      -6.653000      0.174317      7.887652
  H      -6.000501      0.003104      9.542935
  H      -7.504909      1.422568      6.577377
  H      -9.411377      3.326926      4.450881
  N      -5.671747      0.417589      5.376154
93
Coordinates from ORCA-job orca E -6660.000762978982
  N      -3.131409     -0.975604      5.283730
  Mo     -4.165787      0.542144      6.085576
  N      -4.598387      0.493219      8.033878
  C      -3.542187      0.664032      9.034407
  C      -2.193246      0.200443      8.496413
  N      -1.958622      0.737966      7.150312
  C      -1.073369     -0.082872      6.319207
  C      -1.808016     -1.319479      5.804409
  C      -1.681275      2.180076      7.102268
  C      -2.174047      2.778454      5.788872
  N      -3.515401      2.297841      5.458101
  H      -1.193583     -1.773827      5.004602
  H      -1.884435     -2.087569      6.599729
  H      -0.770302      0.530657      5.458417
  H      -0.152181     -0.376734      6.859223
  H      -2.182046      3.874903      5.897499
  H      -1.477702      2.545248      4.956808
  H      -2.239701      2.651626      7.922300
  H      -0.606817      2.398804      7.253772
  H      -3.784492      0.072161      9.936111
  H      -3.490632      1.714796      9.373157
  H      -2.200452     -0.896153      8.412186
  H      -1.384788      0.478127      9.200030
  C      -2.908277      4.278890      0.281791
  C      -4.156959      3.435475      0.317509
  O      -5.176495      3.822042     -0.247638
  C      -4.178634      2.127316      1.067983
  C      -5.419442      1.486388      1.143248
  C      -5.605711      0.294809      1.848872
  O      -6.826450     -0.264332      1.868075
  C      -4.502638     -0.271721      2.550409
  C      -4.718266     -1.459416      3.389542
  O      -5.784222     -2.098694      3.328795
  C      -3.626954     -1.959560      4.329496
  C      -3.250216      0.355338      2.447502
  C      -3.069875      1.525082      1.720304
  O      -1.832434      2.122598      1.660966
  C      -8.845327      9.080506      2.700028
  C      -8.653041      7.625554      2.374291
  O      -9.402018      7.075947      1.536950
  C      -7.616496      6.847747      3.061754
  C      -6.756999      7.427097      4.013225
  C      -5.840881      6.670573      4.732876
  O      -5.001450      7.238319      5.646040
  C      -5.753907      5.271235      4.496930
  C      -4.851692      4.396566      5.313155
  O      -4.608490      4.628132      6.488315
  C      -4.254215      3.184522      4.593690
  C      -6.577040      4.697341      3.523838
  C      -7.512084      5.453584      2.808695
  O      -8.322949      4.823870      1.936792
  C     -10.539334      5.212982      4.784470
  C      -9.508098      5.665837      5.797456
  O      -9.404074      6.862896      6.057612
  C      -8.650567      4.664073      6.514100
  C      -7.999324      5.133218      7.662009
  C      -7.211447      4.307044      8.462384
  O      -6.641089      4.825059      9.564214
  C      -7.044047      2.935281      8.093763
  C      -6.236850      2.064424      8.952430
  O      -5.717042      2.511719     10.001158
  C      -5.947647      0.605101      8.595681
  C      -7.673706      2.474979      6.924839
  C      -8.464690      3.305417      6.136616
  O      -8.991039      2.713647      5.020523
  H      -2.567840      4.517585      1.300084
  H      -3.122909      5.197988     -0.274152
  H      -2.083697      3.728865     -0.193117
  H      -6.267974      1.951383      0.640066
  H      -6.719769     -1.106987      2.412708
  H      -4.035433     -2.855950      4.828497
  H      -2.789684     -2.309981      3.690019
  H      -2.400530     -0.063517      2.989916
  H      -1.205155      1.559381      2.149428
  H      -9.098431      9.201096      3.764450
  H      -7.922601      9.650367      2.515106
  H      -9.654951      9.483100      2.082249
  H      -6.828256      8.496452      4.219925
  H      -5.185925      8.195005      5.675490
  H      -5.059617      2.620550      4.105772
  H      -3.620356      3.579970      3.773622
  H      -6.558523      3.625304      3.333654
  H      -8.897397      5.564640      1.545922
  H     -10.071860      4.990267      3.807756
  H     -11.086755      4.321190      5.124113
  H     -11.243509      6.035499      4.614025
  H      -8.128042      6.179031      7.940421
  H      -6.146588      4.048525      9.985081
  H      -6.666919      0.201976      7.877673
  H      -6.018452      0.027181      9.534755
  H      -7.523936      1.456273      6.571286
  H      -9.426253      3.373203      4.453126
  N      -5.677099      0.432846      5.371572
93
Coordinates from ORCA-job orca E -6660.000662589130
  N      -3.140209     -0.984109      5.287993
  Mo     -4.163731      0.542051      6.086481
  N      -4.580827      0.501657      8.037655
  C      -3.518862      0.679430      9.030147
  C      -2.174476      0.208876      8.487342
  N      -1.949406      0.737859      7.136349
  C      -1.072792     -0.089707      6.302196
  C      -1.814276     -1.328404      5.800489
  C      -1.668615      2.180010      7.079854
  C      -2.168863      2.774299      5.766476
  N      -3.513265      2.293795      5.445183
  H      -1.207760     -1.788385      4.998090
  H      -1.886249     -2.092093      6.600437
  H      -0.776701      0.518738      5.434858
  H      -0.147146     -0.382087      6.836061
  H      -2.173093      3.871908      5.870853
  H      -1.477727      2.537172      4.931674
  H      -2.221015      2.656945      7.901430
  H      -0.592270      2.397503      7.223966
  H      -3.757150      0.096725      9.937437
  H      -3.463658      1.732114      9.358400
  H      -2.184773     -0.887887      8.410757
  H      -1.359983      0.489805      9.183119
  C      -2.966226      4.323165      0.385161
  C      -4.208445      3.470430      0.402123
  O      -5.227729      3.855144     -0.165089
  C      -4.224115      2.152877      1.136253
  C      -5.463837      1.508992      1.211422
  C      -5.643960      0.309423      1.904501
  O      -6.864124     -0.251499      1.929865
  C      -4.535731     -0.264016      2.590068
  C      -4.747047     -1.458924      3.417934
  O      -5.811286     -2.100484      3.352933
  C      -3.647097     -1.968807      4.341358
  C      -3.283948      0.365153      2.485814
  C      -3.109556      1.543244      1.770828
  O      -1.871773      2.138356      1.700640
  C      -8.786597      9.131318      2.699224
  C      -8.617736      7.670054      2.384164
  O      -9.358582      7.135519      1.530566
  C      -7.596403      6.877080      3.079265
  C      -6.737600      7.444725      4.039550
  C      -5.825514      6.677480      4.754366
  O      -4.980992      7.232999      5.670227
  C      -5.744579      5.279588      4.507706
  C      -4.842518      4.397193      5.315474
  O      -4.580504      4.631983      6.485998
  C      -4.260085      3.181730      4.588827
  C      -6.570050      4.715940      3.531101
  C      -7.497999      5.482943      2.817140
  O      -8.302368      4.864200      1.931813
  C     -10.583615      5.109359      4.745451
  C      -9.497821      5.586315      5.687263
  O      -9.371883      6.790932      5.895710
  C      -8.637707      4.603683      6.427813
  C      -7.985415      5.106688      7.560921
  C      -7.195798      4.305899      8.384060
  O      -6.618514      4.859026      9.464606
  C      -7.028251      2.923773      8.055977
  C      -6.223802      2.074566      8.937926
  O      -5.711228      2.542544      9.980515
  C      -5.927288      0.611472      8.605854
  C      -7.654395      2.429698      6.899823
  C      -8.446452      3.235005      6.087648
  O      -8.954075      2.611414      4.980830
  H      -2.631453      4.544746      1.408842
  H      -3.187659      5.251487     -0.152735
  H      -2.134885      3.789711     -0.097985
  H      -6.316455      1.978114      0.719307
  H      -6.751325     -1.097274      2.465875
  H      -4.053511     -2.864027      4.844824
  H      -2.818237     -2.321943      3.691452
  H      -2.429644     -0.060458      3.016157
  H      -1.237258      1.565115      2.168074
  H      -9.054265      9.263633      3.758278
  H      -7.850340      9.682887      2.525873
  H      -9.578076      9.546384      2.066846
  H      -6.801047      8.514529      4.250889
  H      -5.162607      8.188875      5.710407
  H      -5.073298      2.620866      4.109564
  H      -3.634700      3.575132      3.761188
  H      -6.553881      3.644263      3.332042
  H      -8.873204      5.611236      1.545248
  H     -10.159622      4.821591      3.766231
  H     -11.142360      4.254952      5.155695
  H     -11.272400      5.941350      4.557736
  H      -8.116866      6.159717      7.809457
  H      -6.109053      4.100098      9.898858
  H      -6.648086      0.193035      7.897254
  H      -5.989946      0.046891      9.554345
  H      -7.498725      1.402828      6.573650
  H      -9.385669      3.253366      4.391137
  N      -5.679397      0.436881      5.381759
93
Coordinates from ORCA-job orca E -6660.000948644161
  N      -3.117210     -0.987534      5.286571
  Mo     -4.150357      0.538429      6.072627
  N      -4.590096      0.501753      8.019024
  C      -3.538143      0.678933      9.023145
  C      -2.187785      0.207862      8.495024
  N      -1.947359      0.735755      7.146017
  C      -1.060646     -0.091488      6.322287
  C      -1.795595     -1.330044      5.812610
  C      -1.666148      2.177304      7.090286
  C      -2.151738      2.768307      5.770562
  N      -3.493048      2.289029      5.437099
  H      -1.180127     -1.790128      5.017288
  H      -1.875305     -2.093097      6.612231
  H      -0.754650      0.516892      5.458808
  H      -0.141356     -0.383540      6.866721
  H      -2.156102      3.865785      5.871714
  H      -1.452095      2.527767      4.943598
  H      -2.227411      2.655702      7.904600
  H      -0.591730      2.394701      7.245428
  H      -3.786684      0.096565      9.928783
  H      -3.485477      1.732347      9.351976
  H      -2.197144     -0.889155      8.418894
  H      -1.381254      0.489363      9.199559
  C      -3.008142      4.315518      0.361177
  C      -4.239524      3.447037      0.382591
  O      -5.262050      3.814026     -0.190285
  C      -4.240399      2.135651      1.127917
  C      -5.471875      1.476918      1.204120
  C      -5.637552      0.277104      1.900400
  O      -6.850094     -0.299694      1.923599
  C      -4.522939     -0.280319      2.589504
  C      -4.719631     -1.478637      3.415941
  O      -5.778144     -2.130091      3.353046
  C      -3.615351     -1.976957      4.340409
  C      -3.279696      0.365696      2.487010
  C      -3.119657      1.543802      1.768982
  O      -1.889801      2.155708      1.701059
  C      -8.812447      9.102592      2.736797
  C      -8.614856      7.653316      2.388810
  O      -9.361622      7.115101      1.542417
  C      -7.581318      6.865819      3.070569
  C      -6.722274      7.434889      4.029184
  C      -5.806548      6.670165      4.741150
  O      -4.964814      7.227588      5.658402
  C      -5.722209      5.272893      4.492531
  C      -4.824697      4.389381      5.303712
  O      -4.573238      4.618868      6.477646
  C      -4.233676      3.178210      4.577438
  C      -6.545228      4.709066      3.513750
  C      -7.478249      5.473581      2.804345
  O      -8.288742      4.852526      1.925760
  C     -10.566596      5.166180      4.744231
  C      -9.518474      5.636531      5.731227
  O      -9.415207      6.837198      5.973857
  C      -8.650154      4.646798      6.451592
  C      -8.006559      5.127231      7.599179
  C      -7.215152      4.311563      8.406291
  O      -6.651014      4.840190      9.506064
  C      -7.038108      2.938523      8.047152
  C      -6.235907      2.075460      8.918551
  O      -5.722479      2.531567      9.966309
  C      -5.942163      0.614150      8.574107
  C      -7.656476      2.467953      6.876524
  C      -8.448765      3.288780      6.079481
  O      -8.956998      2.689602      4.959063
  H      -2.678300      4.548782      1.384155
  H      -3.240139      5.237121     -0.183603
  H      -2.169593      3.789305     -0.116325
  H      -6.329286      1.932875      0.707801
  H      -6.728512     -1.141684      2.465532
  H      -4.014566     -2.875094      4.843873
  H      -2.782756     -2.323709      3.692649
  H      -2.420772     -0.047384      3.019360
  H      -1.250265      1.595071      2.176914
  H      -9.073416      9.204446      3.801226
  H      -7.890000      9.677978      2.568286
  H      -9.618544      9.513790      2.120328
  H      -6.791866      8.502758      4.245316
  H      -5.150097      8.183466      5.700024
  H      -5.041778      2.616511      4.091069
  H      -3.602293      3.575034      3.755872
  H      -6.527826      3.638097      3.314174
  H      -8.866301      5.597128      1.545441
  H     -10.112835      4.936005      3.763041
  H     -11.102875      4.275130      5.102941
  H     -11.278266      5.982900      4.576908
  H      -8.146685      6.172860      7.872923
  H      -6.149564      4.070546      9.930425
  H      -6.657677      0.204180      7.856098
  H      -6.015668      0.042789      9.517152
  H      -7.495455      1.449237      6.527988
  H      -9.389831      3.344074      4.383995
  N      -5.658009      0.431178      5.351117
93
Coordinates from ORCA-job orca E -6660.000955038482
  N      -3.110852     -0.983460      5.291458
  Mo     -4.153484      0.531515      6.087370
  N      -4.591918      0.492053      8.035009
  C      -3.539232      0.672353      9.038077
  C      -2.187846      0.207317      8.507608
  N      -1.950251      0.737983      7.159206
  C      -1.059160     -0.084313      6.335054
  C      -1.789223     -1.323730      5.820467
  C      -1.675958      2.180498      7.104135
  C      -2.166712      2.769312      5.785997
  N      -3.507876      2.287439      5.457027
  H      -1.170171     -1.780149      5.025186
  H      -1.869102     -2.089307      6.618136
  H      -0.752929      0.527403      5.474033
  H      -0.140307     -0.374902      6.880663
  H      -2.173198      3.866000      5.885657
  H      -1.469152      2.528606      4.957675
  H      -2.237617      2.656102      7.919306
  H      -0.602476      2.402197      7.256907
  H      -3.784547      0.087647      9.943913
  H      -3.489970      1.726076      9.368582
  H      -2.192978     -0.889839      8.429104
  H      -1.382179      0.490603      9.211898
  C      -3.095686      4.331762      0.362427
  C      -4.300730      3.426943      0.353947
  O      -5.319092      3.763016     -0.244088
  C      -4.280719      2.116541      1.100917
  C      -5.498665      1.433019      1.168116
  C      -5.647272      0.235286      1.871745
  O      -6.848693     -0.365010      1.886825
  C      -4.528212     -0.295779      2.575456
  C      -4.709533     -1.488490      3.413974
  O      -5.760376     -2.153128      3.358551
  C      -3.596402     -1.971593      4.336497
  C      -3.297097      0.372989      2.478598
  C      -3.154904      1.551397      1.757137
  O      -1.939112      2.192328      1.704403
  C      -8.811158      9.109355      2.745310
  C      -8.599355      7.668450      2.376355
  O      -9.319393      7.141776      1.499856
  C      -7.568591      6.879056      3.059456
  C      -6.733035      7.438882      4.043056
  C      -5.824602      6.670916      4.760387
  O      -5.007388      7.223174      5.701908
  C      -5.723880      5.277948      4.492003
  C      -4.836698      4.389461      5.308815
  O      -4.583726      4.622641      6.481571
  C      -4.249632      3.170857      4.591617
  C      -6.523030      4.724829      3.486581
  C      -7.447328      5.493418      2.770363
  O      -8.233473      4.881360      1.862900
  C     -10.489840      5.182792      4.702913
  C      -9.464455      5.645378      5.717557
  O      -9.354457      6.845961      5.959764
  C      -8.615175      4.648920      6.451257
  C      -7.973941      5.127966      7.600999
  C      -7.195483      4.307764      8.416829
  O      -6.629003      4.837671      9.515272
  C      -7.030647      2.931109      8.064408
  C      -6.237150      2.063550      8.939280
  O      -5.725573      2.516425      9.989709
  C      -5.943388      0.602638      8.592646
  C      -7.648778      2.461133      6.893195
  C      -8.428117      3.286246      6.088154
  O      -8.941920      2.685030      4.971008
  H      -2.798023      4.571781      1.394201
  H      -3.342006      5.247848     -0.185544
  H      -2.230882      3.832134     -0.095649
  H      -6.360338      1.868687      0.661108
  H      -6.716360     -1.202270      2.435400
  H      -3.978450     -2.880509      4.833851
  H      -2.758674     -2.299108      3.685279
  H      -2.435858     -0.018401      3.023505
  H      -1.296139      1.654572      2.199933
  H      -9.094314      9.188364      3.806249
  H      -7.888592      9.692391      2.607156
  H      -9.606687      9.527581      2.119653
  H      -6.816715      8.502251      4.276296
  H      -5.201510      8.177194      5.751216
  H      -5.058267      2.604678      4.112450
  H      -3.619066      3.558903      3.765034
  H      -6.494594      3.658368      3.269233
  H      -8.805805      5.628073      1.480294
  H     -10.016334      4.970845      3.726366
  H     -11.025181      4.281803      5.036199
  H     -11.202957      5.997716      4.533615
  H      -8.103429      6.176563      7.868535
  H      -6.139915      4.064627      9.948723
  H      -6.659112      0.193298      7.874519
  H      -6.015310      0.030871      9.535236
  H      -7.496942      1.438434      6.550867
  H      -9.362572      3.340221      4.387740
  N      -5.662585      0.418073      5.369536
93
Coordinates from ORCA-job orca E -6660.001033692735
  N      -3.115730     -0.994439      5.292680
  Mo     -4.144950      0.539513      6.069307
  N      -4.588669      0.516154      8.015201
  C      -3.538385      0.698337      9.020110
  C      -2.189033      0.217030      8.499593
  N      -1.942861      0.732847      7.147033
  C      -1.057895     -0.105644      6.332947
  C      -1.799065     -1.342448      5.828009
  C      -1.653307      2.172391      7.079953
  C      -2.133616      2.754841      5.754174
  N      -3.479268      2.284279      5.425661
  H      -1.183144     -1.811815      5.038178
  H      -1.888015     -2.100068      6.632083
  H      -0.743469      0.495205      5.467203
  H      -0.143374     -0.400411      6.883876
  H      -2.127184      3.853208      5.844093
  H      -1.435886      2.499164      4.929968
  H      -2.213165      2.661187      7.888980
  H      -0.577838      2.384737      7.235008
  H      -3.791639      0.125554      9.930451
  H      -3.482011      1.754459      9.339247
  H      -2.203179     -0.880562      8.432134
  H      -1.383057      0.500671      9.203832
  C      -3.076979      4.339078      0.427039
  C      -4.270913      3.421037      0.374301
  O      -5.277430      3.754092     -0.245473
  C      -4.258279      2.105718      1.112137
  C      -5.479150      1.426164      1.170696
  C      -5.635803      0.226758      1.869983
  O      -6.840056     -0.367484      1.879283
  C      -4.521741     -0.311112      2.576469
  C      -4.712233     -1.503209      3.413896
  O      -5.767873     -2.160576      3.358555
  C      -3.608459     -1.987453      4.346632
  C      -3.287015      0.352853      2.486069
  C      -3.137234      1.533348      1.769880
  O      -1.918483      2.169193      1.722929
  C      -8.835416      9.096421      2.798176
  C      -8.618643      7.657396      2.421703
  O      -9.353922      7.126294      1.560819
  C      -7.572269      6.872225      3.086272
  C      -6.718979      7.435734      4.052928
  C      -5.796737      6.669767      4.754752
  O      -4.958950      7.222971      5.678039
  C      -5.702614      5.275987      4.489987
  C      -4.804734      4.389027      5.296474
  O      -4.556491      4.611946      6.472145
  C      -4.218874      3.176747      4.568166
  C      -6.518262      4.718705      3.501071
  C      -7.454522      5.485764      2.798454
  O      -8.254789      4.872051      1.905117
  C     -10.554883      5.174754      4.712133
  C      -9.511973      5.649402      5.702472
  O      -9.414338      6.850615      5.945703
  C      -8.644807      4.662177      6.427806
  C      -8.002440      5.146494      7.574520
  C      -7.211405      4.333278      8.385015
  O      -6.647248      4.866185      9.482951
  C      -7.034512      2.958892      8.030535
  C      -6.233288      2.098298      8.905012
  O      -5.723693      2.556521      9.953722
  C      -5.941541      0.634964      8.567132
  C      -7.651934      2.484458      6.860941
  C      -8.442982      3.302905      6.060362
  O      -8.951780      2.699533      4.942417
  H      -2.806518      4.562060      1.470013
  H      -3.322264      5.263040     -0.107801
  H      -2.195545      3.859304     -0.020691
  H      -6.337022      1.867224      0.661955
  H      -6.713555     -1.204566      2.428223
  H      -4.003047     -2.886215      4.853030
  H      -2.772148     -2.332287      3.702295
  H      -2.429321     -0.043931      3.032633
  H      -1.278060      1.624538      2.215659
  H      -9.103637      9.168603      3.863515
  H      -7.919933      9.687954      2.648600
  H      -9.643608      9.510800      2.186523
  H      -6.799024      8.499603      4.284368
  H      -5.152658      8.176461      5.731860
  H      -5.029890      2.617742      4.083423
  H      -3.588120      3.571950      3.745247
  H      -6.492191      3.650800      3.287476
  H      -8.834476      5.618510      1.531897
  H     -10.098001      4.972452      3.726018
  H     -11.070762      4.266125      5.054920
  H     -11.282656      5.980214      4.559988
  H      -8.143155      6.192830      7.845210
  H      -6.147201      4.097719      9.912121
  H      -6.656211      0.223794      7.848757
  H      -6.018592      0.068034      9.512723
  H      -7.490882      1.464269      6.516244
  H      -9.379580      3.351970      4.361714
  N      -5.652984      0.435274      5.348285
93
Coordinates from ORCA-job orca E -6660.001004592455
  N      -3.092230     -0.990789      5.298151
  Mo     -4.133627      0.538733      6.066861
  N      -4.587339      0.518847      8.010625
  C      -3.542454      0.707882      9.020295
  C      -2.188376      0.231289      8.507640
  N      -1.937852      0.746130      7.155444
  C      -1.044126     -0.088700      6.346547
  C      -1.775516     -1.330195      5.839513
  C      -1.655681      2.187043      7.086812
  C      -2.132988      2.763209      5.757385
  N      -3.474849      2.285385      5.424194
  H      -1.153578     -1.796860      5.053439
  H      -1.863906     -2.087012      6.644057
  H      -0.729441      0.512973      5.481662
  H      -0.130416     -0.377449      6.902018
  H      -2.132104      3.862083      5.842843
  H      -1.429792      2.507721      4.937989
  H      -2.221967      2.675060      7.891900
  H      -0.581900      2.405144      7.245767
  H      -3.798555      0.137143      9.931015
  H      -3.491743      1.764974      9.336891
  H      -2.196762     -0.866350      8.441380
  H      -1.387515      0.520085      9.215737
  C      -3.143555      4.319926      0.400020
  C      -4.328273      3.389239      0.361277
  O      -5.338170      3.701887     -0.263545
  C      -4.298191      2.080443      1.110308
  C      -5.515925      1.397806      1.197071
  C      -5.654589      0.202001      1.906125
  O      -6.857314     -0.393985      1.949535
  C      -4.524652     -0.329243      2.590710
  C      -4.695721     -1.518821      3.434014
  O      -5.742493     -2.190701      3.384843
  C      -3.577416     -1.989705      4.355093
  C      -3.293642      0.337958      2.472790
  C      -3.162102      1.514557      1.747236
  O      -1.944646      2.149134      1.663565
  C      -8.787467      9.146280      2.832807
  C      -8.572633      7.713370      2.433913
  O      -9.305881      7.198809      1.561521
  C      -7.541790      6.909432      3.102140
  C      -6.693951      7.455218      4.083723
  C      -5.781692      6.675469      4.783971
  O      -4.949181      7.213827      5.720151
  C      -5.692582      5.284462      4.502221
  C      -4.804671      4.383989      5.304104
  O      -4.544389      4.603497      6.478245
  C      -4.218408      3.175586      4.568266
  C      -6.505102      4.744445      3.500852
  C      -7.432115      5.524734      2.800768
  O      -8.232164      4.924256      1.898222
  C     -10.567337      5.141679      4.682312
  C      -9.528398      5.622782      5.673867
  O      -9.438052      6.824920      5.914894
  C      -8.655710      4.641778      6.401331
  C      -8.033808      5.126853      7.559086
  C      -7.243273      4.318797      8.374722
  O      -6.699320      4.852110      9.482235
  C      -7.046100      2.948575      8.015293
  C      -6.246802      2.090848      8.894766
  O      -5.750224      2.549010      9.949723
  C      -5.943908      0.630174      8.555252
  C      -7.640305      2.474122      6.834078
  C      -8.428671      3.288166      6.026336
  O      -8.902406      2.688517      4.891118
  H      -2.859080      4.541759      1.439272
  H      -3.406560      5.243134     -0.127673
  H      -2.264081      3.851081     -0.063333
  H      -6.385581      1.833272      0.703683
  H      -6.718293     -1.220409      2.511573
  H      -3.955668     -2.894221      4.863627
  H      -2.741805     -2.322405      3.703400
  H      -2.422877     -0.056311      3.000184
  H      -1.290623      1.606068      2.140456
  H      -9.066829      9.200932      3.896175
  H      -7.867708      9.735915      2.703976
  H      -9.586945      9.574964      2.219771
  H      -6.768989      8.516854      4.327183
  H      -5.139075      8.167570      5.783685
  H      -5.027965      2.613257      4.085218
  H      -3.590660      3.574349      3.744948
  H      -6.485802      3.678349      3.276533
  H      -8.808758      5.676791      1.532640
  H     -10.104837      4.938570      3.698852
  H     -11.083008      4.232813      5.025070
  H     -11.296213      5.945146      4.524982
  H      -8.193160      6.168998      7.835712
  H      -6.196129      4.086376      9.912149
  H      -6.652552      0.216406      7.832324
  H      -6.022806      0.061146      9.499434
  H      -7.458948      1.458833      6.484856
  H      -9.320763      3.341396      4.304170
  N      -5.637998      0.427200      5.339151
93
Coordinates from ORCA-job orca E -6660.001102165110
  N      -3.098721     -0.993710      5.296828
  Mo     -4.130837      0.543674      6.061916
  N      -4.587436      0.528154      8.004870
  C      -3.543434      0.713346      9.015889
  C      -2.191622      0.226982      8.506430
  N      -1.935596      0.737877      7.153751
  C      -1.046342     -0.104122      6.347156
  C      -1.785359     -1.341510      5.840812
  C      -1.643380      2.176759      7.083978
  C      -2.115070      2.754749      5.753340
  N      -3.459777      2.285821      5.418938
  H      -1.165448     -1.813493      5.056127
  H      -1.880100     -2.096696      6.646226
  H      -0.726731      0.494213      5.481770
  H      -0.135332     -0.398093      6.904171
  H      -2.106035      3.853443      5.837707
  H      -1.412679      2.493305      4.935363
  H      -2.207358      2.669407      7.887685
  H      -0.568465      2.387728      7.244304
  H      -3.804576      0.146323      9.927674
  H      -3.486734      1.771166      9.329834
  H      -2.207258     -0.870763      8.442239
  H      -1.389966      0.511610      9.215196
  C      -3.134292      4.325268      0.419308
  C      -4.313729      3.389154      0.358835
  O      -5.317854      3.701891     -0.275062
  C      -4.290479      2.080409      1.108163
  C      -5.510397      1.401506      1.190376
  C      -5.655428      0.206393      1.899324
  O      -6.859278     -0.387813      1.933372
  C      -4.529959     -0.327406      2.589871
  C      -4.707549     -1.514269      3.435996
  O      -5.760748     -2.176647      3.393975
  C      -3.591104     -1.991391      4.356344
  C      -3.296728      0.336606      2.476548
  C      -3.158779      1.512110      1.750351
  O      -1.939536      2.143581      1.670957
  C      -8.834767      9.107790      2.859319
  C      -8.595117      7.681271      2.451246
  O      -9.315818      7.160896      1.571973
  C      -7.550147      6.891291      3.113513
  C      -6.712901      7.443613      4.100490
  C      -5.789771      6.673253      4.797039
  O      -4.967447      7.217884      5.738588
  C      -5.679081      5.285627      4.506173
  C      -4.782311      4.391388      5.304993
  O      -4.530015      4.604750      6.481995
  C      -4.199361      3.183061      4.566924
  C      -6.479688      4.740416      3.497933
  C      -7.416508      5.511451      2.800757
  O      -8.203009      4.906311      1.889310
  C     -10.560973      5.159177      4.670696
  C      -9.526864      5.640584      5.666952
  O      -9.432242      6.843253      5.903828
  C      -8.654235      4.659206      6.393524
  C      -8.021382      5.146522      7.544368
  C      -7.228331      4.338220      8.357443
  O      -6.671386      4.874160      9.457264
  C      -7.041981      2.964984      8.003650
  C      -6.242349      2.107658      8.883165
  O      -5.733770      2.570294      9.930383
  C      -5.944254      0.645130      8.547452
  C      -7.648507      2.487836      6.829514
  C      -8.438330      3.302461      6.023901
  O      -8.929155      2.699094      4.897782
  H      -2.858069      4.534338      1.463495
  H      -3.398515      5.254166     -0.097855
  H      -2.249184      3.867761     -0.044524
  H      -6.376333      1.838245      0.691623
  H      -6.724509     -1.218343      2.490549
  H      -3.975118     -2.892013      4.867414
  H      -2.758792     -2.331530      3.704329
  H      -2.429547     -0.058973      3.008853
  H      -1.288921      1.599414      2.150672
  H      -9.118867      9.149744      3.921951
  H      -7.924718      9.713749      2.738024
  H      -9.639223      9.527538      2.246586
  H      -6.805877      8.502080      4.351769
  H      -5.172386      8.168158      5.808332
  H      -5.011513      2.626268      4.081669
  H      -3.569772      3.581959      3.745046
  H      -6.442205      3.676442      3.265557
  H      -8.788496      5.653210      1.526407
  H     -10.093339      4.959993      3.688789
  H     -11.074908      4.247696      5.008994
  H     -11.291563      5.960843      4.512492
  H      -8.172843      6.190941      7.816874
  H      -6.166447      4.108772      9.885664
  H      -6.653622      0.232186      7.825047
  H      -6.026151      0.078756      9.492803
  H      -7.477173      1.469272      6.484640
  H      -9.352477      3.350708      4.312618
  N      -5.635073      0.441857      5.332581
93
Coordinates from ORCA-job orca E -6660.001093506263
  N      -3.104093     -0.997975      5.302398
  Mo     -4.132518      0.542954      6.066636
  N      -4.582432      0.535376      8.011338
  C      -3.534898      0.724700      9.017612
  C      -2.185551      0.234432      8.505907
  N      -1.932917      0.738759      7.150183
  C      -1.047656     -0.108498      6.345106
  C      -1.790434     -1.346318      5.845211
  C      -1.638687      2.176586      7.072578
  C      -2.114691      2.748763      5.740828
  N      -3.462229      2.281738      5.414754
  H      -1.172963     -1.822055      5.060097
  H      -1.884989     -2.099060      6.653492
  H      -0.728700      0.485626      5.476456
  H      -0.136088     -0.402175      6.901315
  H      -2.101788      3.847692      5.818445
  H      -1.416319      2.479702      4.921638
  H      -2.198573      2.674022      7.876022
  H      -0.562771      2.386103      7.227489
  H      -3.793129      0.162319      9.933303
  H      -3.476134      1.784072      9.326190
  H      -2.202682     -0.863750      8.446596
  H      -1.381552      0.521097      9.211035
  C      -3.162328      4.333787      0.446211
  C      -4.321728      3.375046      0.350802
  O      -5.310435      3.667140     -0.315839
  C      -4.294762      2.066844      1.099977
  C      -5.506781      1.372108      1.161772
  C      -5.647461      0.174979      1.868643
  O      -6.843009     -0.437086      1.880125
  C      -4.526570     -0.343174      2.578718
  C      -4.703792     -1.527284      3.429068
  O      -5.754081     -2.194214      3.384069
  C      -3.591208     -1.996238      4.359092
  C      -3.300481      0.335788      2.484861
  C      -3.166521      1.513611      1.761110
  O      -1.955551      2.163207      1.702628
  C      -8.821517      9.121272      2.870693
  C      -8.589052      7.695998      2.456069
  O      -9.308153      7.183579      1.570507
  C      -7.544499      6.900778      3.112305
  C      -6.706993      7.445591      4.102624
  C      -5.788402      6.669217      4.797829
  O      -4.966385      7.207353      5.743434
  C      -5.682675      5.282324      4.501799
  C      -4.791772      4.381756      5.300021
  O      -4.541421      4.592038      6.477576
  C      -4.203877      3.176253      4.561250
  C      -6.483023      4.744773      3.489050
  C      -7.414795      5.522444      2.792762
  O      -8.200137      4.925360      1.874903
  C     -10.553679      5.152141      4.662017
  C      -9.536492      5.639648      5.672781
  O      -9.472319      6.839916      5.932696
  C      -8.658157      4.663497      6.399186
  C      -8.032139      5.151273      7.553682
  C      -7.235054      4.345752      8.366339
  O      -6.684245      4.882615      9.469206
  C      -7.039357      2.974444      8.008982
  C      -6.235002      2.120463      8.887316
  O      -5.730607      2.584804      9.935942
  C      -5.937632      0.656386      8.556624
  C      -7.640161      2.497060      6.831748
  C      -8.432466      3.309422      6.026159
  O      -8.922060      2.705181      4.899908
  H      -2.906367      4.533307      1.497606
  H      -3.435022      5.264484     -0.063153
  H      -2.261694      3.899812     -0.009973
  H      -6.369836      1.796707      0.647743
  H      -6.705441     -1.268444      2.435211
  H      -3.974750     -2.897637      4.869399
  H      -2.754040     -2.333963      3.711775
  H      -2.437539     -0.047761      3.032997
  H      -1.305207      1.628144      2.191950
  H      -9.108230      9.156732      3.933249
  H      -7.908052      9.723430      2.755550
  H      -9.622552      9.548544      2.258358
  H      -6.797511      8.502746      4.359276
  H      -5.167135      8.158287      5.815472
  H      -5.014614      2.616858      4.076916
  H      -3.575688      3.576294      3.738921
  H      -6.448853      3.682734      3.252028
  H      -8.777187      5.677536      1.509870
  H     -10.075398      4.981268      3.679978
  H     -11.047943      4.223129      4.980259
  H     -11.301524      5.939464      4.512502
  H      -8.191547      6.193627      7.829346
  H      -6.174588      4.119806      9.898042
  H      -6.648109      0.241696      7.836250
  H      -6.019441      0.093464      9.504224
  H      -7.462674      1.480081      6.484987
  H      -9.348144      3.355615      4.315563
  N      -5.641800      0.440458      5.347519
93
Coordinates from ORCA-job orca E -6660.001172106665
  N      -3.100669     -0.999340      5.303173
  Mo     -4.126189      0.547167      6.059301
  N      -4.584692      0.545584      8.001862
  C      -3.541021      0.733698      9.012301
  C      -2.191368      0.236502      8.508015
  N      -1.930732      0.736785      7.152259
  C      -1.045256     -0.115611      6.352507
  C      -1.790593     -1.351687      5.852059
  C      -1.630268      2.173396      7.073016
  C      -2.098836      2.744837      5.738194
  N      -3.446873      2.282437      5.407710
  H      -1.171895     -1.831324      5.070638
  H      -1.891402     -2.102238      6.661370
  H      -0.720857      0.475569      5.483930
  H      -0.136997     -0.411447      6.912977
  H      -2.081592      3.843977      5.813552
  H      -1.398113      2.471345      4.922659
  H      -2.191353      2.674708      7.873263
  H      -0.554101      2.378951      7.231765
  H      -3.805780      0.175504      9.928527
  H      -3.479299      1.793771      9.317662
  H      -2.212841     -0.861653      8.451152
  H      -1.389261      0.521473      9.216067
  C      -3.142946      4.313511      0.424880
  C      -4.307277      3.360248      0.335006
  O      -5.294118      3.652419     -0.334402
  C      -4.286981      2.056807      1.092786
  C      -5.505771      1.375811      1.171882
  C      -5.651274      0.183805      1.886377
  O      -6.853939     -0.413086      1.917549
  C      -4.527570     -0.344136      2.584595
  C      -4.706388     -1.525654      3.437961
  O      -5.760907     -2.186537      3.401313
  C      -3.591358     -1.998211      4.362790
  C      -3.295489      0.322288      2.474676
  C      -3.157249      1.494886      1.743636
  O      -1.939769      2.129754      1.664833
  C      -8.860244      9.100182      2.921990
  C      -8.600985      7.685967      2.485358
  O      -9.309813      7.174639      1.591155
  C      -7.548052      6.896533      3.135633
  C      -6.719983      7.440255      4.134590
  C      -5.792632      6.667535      4.822701
  O      -4.979921      7.205379      5.776260
  C      -5.668826      5.285407      4.511043
  C      -4.771595      4.385561      5.302731
  O      -4.520299      4.589904      6.481332
  C      -4.186323      3.182178      4.558138
  C      -6.459867      4.749897      3.489716
  C      -7.399577      5.523809      2.800001
  O      -8.175200      4.927476      1.873455
  C     -10.568165      5.161513      4.650224
  C      -9.547765      5.649095      5.657671
  O      -9.477742      6.850324      5.911112
  C      -8.666245      4.674002      6.381774
  C      -8.038146      5.163806      7.534254
  C      -7.238784      4.360328      8.346322
  O      -6.686489      4.899322      9.447092
  C      -7.042982      2.988506      7.990971
  C      -6.237079      2.135831      8.869436
  O      -5.729814      2.601729      9.915892
  C      -5.941930      0.670802      8.541076
  C      -7.645330      2.509035      6.815491
  C      -8.439105      3.319651      6.009672
  O      -8.925677      2.713996      4.882891
  H      -2.873352      4.505156      1.474026
  H      -3.417099      5.248367     -0.076180
  H      -2.249648      3.878542     -0.045104
  H      -6.370077      1.807063      0.665589
  H      -6.720053     -1.240314      2.479853
  H      -3.975459     -2.898092      4.875390
  H      -2.757466     -2.338592      3.712695
  H      -2.430083     -0.068939      3.013265
  H      -1.288464      1.588838      2.146689
  H      -9.153925      9.112831      3.983010
  H      -7.956733      9.719773      2.822490
  H      -9.664906      9.523884      2.312101
  H      -6.824813      8.493141      4.403536
  H      -5.193522      8.152666      5.858765
  H      -4.998692      2.626380      4.072331
  H      -3.557670      3.584058      3.737271
  H      -6.412034      3.690617      3.240830
  H      -8.762020      5.676053      1.516816
  H     -10.090824      4.986296      3.668410
  H     -11.065570      4.235305      4.971922
  H     -11.313525      5.950859      4.499051
  H      -8.198760      6.206186      7.809266
  H      -6.175336      4.137511      9.875436
  H      -6.650928      0.257239      7.818610
  H      -6.028803      0.109092      9.488956
  H      -7.466788      1.491926      6.469597
  H      -9.350476      3.363540      4.296664
  N      -5.632838      0.450024      5.334036
93
Coordinates from ORCA-job orca E -6660.001210423959
  N      -3.093700     -1.003793      5.307830
  Mo     -4.116750      0.549573      6.053088
  N      -4.583628      0.560572      7.993392
  C      -3.543810      0.751014      9.007288
  C      -2.194215      0.244436      8.512034
  N      -1.925148      0.736115      7.154694
  C      -1.039598     -0.123903      6.362996
  C      -1.787558     -1.358911      5.864464
  C      -1.617864      2.170895      7.069134
  C      -2.079740      2.737261      5.729865
  N      -3.428817      2.279646      5.397957
  H      -1.167283     -1.844290      5.088326
  H      -1.895418     -2.105290      6.676366
  H      -0.709133      0.462015      5.493349
  H      -0.135162     -0.420863      6.928902
  H      -2.057215      3.836706      5.798897
  H      -1.377581      2.455574      4.918449
  H      -2.179133      2.678933      7.864946
  H      -0.541248      2.372186      7.229992
  H      -3.815184      0.200545      9.926295
  H      -3.478605      1.813041      9.305571
  H      -2.220633     -0.853866      8.460986
  H      -1.394002      0.529565      9.222206
  C      -3.181827      4.304792      0.432180
  C      -4.327707      3.331613      0.321654
  O      -5.307632      3.606125     -0.365103
  C      -4.303318      2.034426      1.089977
  C      -5.520159      1.350873      1.176035
  C      -5.659956      0.162229      1.897264
  O      -6.860836     -0.437366      1.936516
  C      -4.532252     -0.359712      2.593139
  C      -4.705311     -1.537428      3.452103
  O      -5.758816     -2.200430      3.422984
  C      -3.583858     -2.005746      4.370754
  C      -3.301901      0.309644      2.476056
  C      -3.169686      1.479088      1.739441
  O      -1.954089      2.115792      1.649439
  C      -8.879800      9.095671      2.993270
  C      -8.591618      7.698859      2.520591
  O      -9.285334      7.198984      1.608438
  C      -7.534909      6.907754      3.163510
  C      -6.719544      7.441173      4.178281
  C      -5.787834      6.665958      4.858119
  O      -4.987369      7.196466      5.825607
  C      -5.647196      5.290746      4.522271
  C      -4.748229      4.385014      5.304746
  O      -4.490905      4.582021      6.483679
  C      -4.166883      3.183741      4.552197
  C      -6.426287      4.766628      3.485589
  C      -7.369328      5.542976      2.803483
  O      -8.132269      4.955208      1.861069
  C     -10.581415      5.152114      4.617969
  C      -9.567849      5.648128      5.628187
  O      -9.505982      6.850392      5.878814
  C      -8.674779      4.681239      6.348947
  C      -8.049900      5.176049      7.501166
  C      -7.244894      4.378842      8.313536
  O      -6.694633      4.922536      9.412781
  C      -7.042530      3.007323      7.961185
  C      -6.237530      2.159047      8.845131
  O      -5.727936      2.631798      9.887243
  C      -5.942960      0.692168      8.524893
  C      -7.638727      2.523684      6.784360
  C      -8.434951      3.329189      5.975811
  O      -8.909284      2.721643      4.844876
  H      -2.911044      4.480132      1.483308
  H      -3.473393      5.243773     -0.051289
  H      -2.282828      3.895206     -0.050453
  H      -6.387108      1.776256      0.669303
  H      -6.722618     -1.260951      2.503673
  H      -3.962067     -2.906738      4.885639
  H      -2.751450     -2.342881      3.717240
  H      -2.433480     -0.077367      3.012655
  H      -1.297809      1.577369      2.127590
  H      -9.187985      9.071700      4.049887
  H      -7.985706      9.732585      2.924341
  H      -9.683304      9.523612      2.384969
  H      -6.837677      8.487682      4.466275
  H      -5.211987      8.140049      5.922135
  H      -4.981472      2.630679      4.067190
  H      -3.538909      3.586534      3.731512
  H      -6.366455      3.712363      3.217799
  H      -8.725323      5.703319      1.514466
  H     -10.098325      4.978090      3.638690
  H     -11.074885      4.223440      4.939049
  H     -11.330826      5.936657      4.462220
  H      -8.219070      6.217056      7.776411
  H      -6.176626      4.164775      9.839514
  H      -6.649370      0.276964      7.801087
  H      -6.036050      0.135242      9.474896
  H      -7.451959      1.507760      6.439117
  H      -9.329892      3.369856      4.254043
  N      -5.622189      0.456801      5.324658
93
Coordinates from ORCA-job orca E -6660.001256289484
  N      -3.089508     -1.007321      5.311586
  Mo     -4.103563      0.557462      6.044729
  N      -4.582132      0.583419      7.981690
  C      -3.546905      0.771162      9.000557
  C      -2.198981      0.249039      8.516600
  N      -1.916700      0.730788      7.158375
  C      -1.034109     -0.141035      6.376008
  C      -1.789925     -1.371612      5.878000
  C      -1.595297      2.162030      7.067261
  C      -2.046417      2.725674      5.723030
  N      -3.398224      2.279085      5.387800
  H      -1.169098     -1.865922      5.107837
  H      -1.909889     -2.113410      6.692461
  H      -0.693594      0.438144      5.505705
  H      -0.135759     -0.443353      6.948774
  H      -2.013522      3.825230      5.785832
  H      -1.343159      2.432473      4.916674
  H      -2.154767      2.679400      7.858271
  H      -0.517374      2.353549      7.231327
  H      -3.828518      0.229404      9.921631
  H      -3.473979      1.834513      9.292154
  H      -2.235586     -0.849272      8.471221
  H      -1.400617      0.530286      9.230401
  C      -3.190555      4.282149      0.415175
  C      -4.329769      3.301842      0.295841
  O      -5.294261      3.557748     -0.418987
  C      -4.310222      2.013848      1.078676
  C      -5.530748      1.339770      1.180876
  C      -5.670982      0.157513      1.912665
  O      -6.875665     -0.432730      1.969990
  C      -4.539385     -0.367816      2.599612
  C      -4.711009     -1.539815      3.466241
  O      -5.768824     -2.196619      3.451089
  C      -3.583567     -2.009632      4.376974
  C      -3.305746      0.292562      2.466599
  C      -3.173754      1.456165      1.720928
  O      -1.955306      2.083976      1.609987
  C      -8.924450      9.063647      3.078474
  C      -8.596324      7.689337      2.568218
  O      -9.265949      7.200089      1.632540
  C      -7.527996      6.905040      3.201260
  C      -6.733416      7.430185      4.236386
  C      -5.791151      6.658895      4.906337
  O      -5.012196      7.184558      5.893438
  C      -5.618418      5.294886      4.539306
  C      -4.712191      4.387080      5.310120
  O      -4.454184      4.571246      6.491242
  C      -4.131199      3.191669      4.547072
  C      -6.377028      4.780759      3.482024
  C      -7.329522      5.553331      2.809294
  O      -8.070247      4.972788      1.844892
  C     -10.601589      5.153269      4.584906
  C      -9.603429      5.656959      5.606699
  O      -9.570410      6.856719      5.874987
  C      -8.694688      4.699910      6.320321
  C      -8.073368      5.198895      7.472802
  C      -7.257792      4.409358      8.282017
  O      -6.709154      4.958162      9.379346
  C      -7.044934      3.039365      7.929437
  C      -6.234910      2.196405      8.814364
  O      -5.722342      2.674838      9.852320
  C      -5.944114      0.726746      8.502774
  C      -7.636725      2.552009      6.751961
  C      -8.438909      3.351741      5.943291
  O      -8.904328      2.742100      4.809804
  H      -2.904642      4.441251      1.464326
  H      -3.492174      5.226392     -0.051730
  H      -2.296879      3.885691     -0.088852
  H      -6.399644      1.766023      0.678238
  H      -6.737418     -1.252206      2.543230
  H      -3.959049     -2.910689      4.893858
  H      -2.754450     -2.346356      3.718961
  H      -2.434447     -0.097605      2.996271
  H      -1.295251      1.542907      2.079847
  H      -9.249796      8.997029      4.128221
  H      -8.044853      9.723212      3.045532
  H      -9.727909      9.491772      2.470154
  H      -6.877111      8.466311      4.549089
  H      -5.257783      8.120915      6.007777
  H      -4.946837      2.643547      4.058424
  H      -3.500956      3.598303      3.730391
  H      -6.292402      3.735042      3.188587
  H      -8.674025      5.716814      1.508844
  H     -10.108502      4.996796      3.607694
  H     -11.081359      4.213329      4.893329
  H     -11.363471      5.926102      4.431102
  H      -8.254293      6.237153      7.750930
  H      -6.180619      4.205796      9.802787
  H      -6.648116      0.312108      7.776217
  H      -6.047487      0.174909      9.454833
  H      -7.439962      1.538292      6.405308
  H      -9.323729      3.388581      4.216190
  N      -5.607916      0.476281      5.312361
93
Coordinates from ORCA-job orca E -6660.001308299918
  N      -3.084360     -1.010415      5.312783
  Mo     -4.092641      0.561172      6.039968
  N      -4.577479      0.597044      7.974872
  C      -3.544863      0.782756      8.996444
  C      -2.198333      0.250819      8.518971
  N      -1.908169      0.726180      7.160233
  C      -1.028153     -0.153294      6.383635
  C      -1.789380     -1.380655      5.886058
  C      -1.577207      2.154886      7.065673
  C      -2.023111      2.717571      5.719224
  N      -3.376893      2.278177      5.382969
  H      -1.168106     -1.881091      5.120028
  H      -1.917734     -2.119242      6.702255
  H      -0.681161      0.421452      5.512959
  H      -0.133802     -0.459394      6.960599
  H      -1.983789      3.817061      5.778900
  H      -1.320271      2.417738      4.914796
  H      -2.133877      2.678211      7.854667
  H      -0.498149      2.339334      7.230320
  H      -3.832248      0.246078      9.918754
  H      -3.467114      1.846880      9.284024
  H      -2.241725     -0.847471      8.477212
  H      -1.400837      0.529417      9.234732
  C      -3.238995      4.283448      0.431058
  C      -4.352744      3.278286      0.280341
  O      -5.299546      3.509776     -0.465444
  C      -4.329407      1.995456      1.070481
  C      -5.545911      1.314780      1.172859
  C      -5.679769      0.135396      1.910808
  O      -6.881970     -0.459110      1.973454
  C      -4.544986     -0.381470      2.599055
  C      -4.709798     -1.550703      3.470564
  O      -5.765415     -2.211295      3.461525
  C      -3.577192     -2.014268      4.378535
  C      -3.314983      0.285165      2.464636
  C      -3.190164      1.447814      1.716518
  O      -1.976461      2.084621      1.604343
  C      -8.922443      9.059503      3.106879
  C      -8.583976      7.691256      2.588223
  O      -9.238170      7.208608      1.638249
  C      -7.518198      6.906087      3.224845
  C      -6.740878      7.422011      4.277298
  C      -5.796372      6.650625      4.943895
  O      -5.035086      7.169642      5.947963
  C      -5.602777      5.295172      4.554733
  C      -4.690749      4.385663      5.315958
  O      -4.427219      4.563638      6.496839
  C      -4.106469      3.196253      4.545000
  C      -6.346599      4.790594      3.482006
  C      -7.301275      5.563278      2.812916
  O      -8.024045      4.992097      1.829469
  C     -10.614045      5.146623      4.561762
  C      -9.634301      5.657021      5.598078
  O      -9.630432      6.853455      5.883923
  C      -8.710061      4.709976      6.304624
  C      -8.093352      5.211890      7.458624
  C      -7.267300      4.429482      8.264235
  O      -6.721355      4.982375      9.360986
  C      -7.043036      3.061620      7.909477
  C      -6.226165      2.223616      8.793189
  O      -5.712255      2.706032      9.828489
  C      -5.940618      0.751111      8.489355
  C      -7.630271      2.571682      6.730920
  C      -8.438085      3.366359      5.922622
  O      -8.894407      2.755770      4.786074
  H      -2.959342      4.428747      1.483374
  H      -3.557565      5.228587     -0.022715
  H      -2.335987      3.915707     -0.078988
  H      -6.416962      1.733551      0.667678
  H      -6.739706     -1.274389      2.551957
  H      -3.946650     -2.917542      4.895993
  H      -2.747436     -2.346118      3.718812
  H      -2.441997     -0.097987      2.996705
  H      -1.312019      1.549129      2.074360
  H      -9.262510      8.979664      4.151256
  H      -8.044460      9.721838      3.093429
  H      -9.718539      9.491450      2.491511
  H      -6.899349      8.451064      4.605610
  H      -5.292699      8.101337      6.073600
  H      -4.920854      2.650622      4.051753
  H      -3.473535      3.607275      3.732731
  H      -6.246428      3.751933      3.169809
  H      -8.630752      5.735463      1.498384
  H     -10.109114      5.001258      3.589043
  H     -11.084696      4.198773      4.859844
  H     -11.384697      5.909912      4.404153
  H      -8.286553      6.246857      7.740678
  H      -6.183528      4.235162      9.782309
  H      -6.644041      0.337034      7.761885
  H      -6.051769      0.204225      9.443534
  H      -7.422942      1.560934      6.381309
  H      -9.310921      3.401513      4.189718
  N      -5.597721      0.487834      5.307971
93
Coordinates from ORCA-job orca E -6660.001347652161
  N      -3.077233     -1.011542      5.313601
  Mo     -4.080580      0.564359      6.038996
  N      -4.572678      0.606990      7.971472
  C      -3.543691      0.787963      8.997412
  C      -2.198346      0.247083      8.526303
  N      -1.899555      0.718440      7.168134
  C      -1.021526     -0.167533      6.396675
  C      -1.788478     -1.390039      5.896066
  C      -1.558362      2.144739      7.073366
  C      -1.998161      2.709844      5.725883
  N      -3.353851      2.278942      5.387002
  H      -1.165829     -1.896532      5.134989
  H      -1.927982     -2.126139      6.712749
  H      -0.665966      0.404362      5.527551
  H      -0.132453     -0.479440      6.978655
  H      -1.952210      3.809046      5.785587
  H      -1.295750      2.405571      4.922497
  H      -2.112192      2.672600      7.861296
  H      -0.478254      2.321280      7.239635
  H      -3.837705      0.253794      9.919119
  H      -3.461319      1.852036      9.283794
  H      -2.248941     -0.851015      8.486212
  H      -1.401946      0.521596      9.244799
  C      -3.337558      4.299114      0.456452
  C      -4.407520      3.254138      0.264458
  O      -5.327928      3.446237     -0.524014
  C      -4.371709      1.977816      1.063780
  C      -5.578103      1.279473      1.161826
  C      -5.698001      0.102500      1.906425
  O      -6.891903     -0.508485      1.967667
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  C      -4.709360     -1.562372      3.477270
  O      -5.763335     -2.225974      3.483378
  C      -3.567672     -2.016627      4.378695
  C      -3.336961      0.287410      2.467185
  C      -3.227453      1.450861      1.718336
  O      -2.023992      2.107690      1.610082
  C      -8.924014      9.049648      3.134369
  C      -8.565147      7.692893      2.600315
  O      -9.201278      7.217626      1.634457
  C      -7.502299      6.907482      3.242226
  C      -6.749578      7.412917      4.317142
  C      -5.802308      6.643442      4.981891
  O      -5.068209      7.154333      6.009759
  C      -5.579536      5.299448      4.567473
  C      -4.660816      4.390520      5.321038
  O      -4.385510      4.570336      6.499069
  C      -4.077136      3.201460      4.547952
  C      -6.301446      4.805597      3.474565
  C      -7.258898      5.576319      2.807301
  O      -7.957740      5.013640      1.801944
  C     -10.601355      5.145604      4.523985
  C      -9.637742      5.660482      5.573100
  O      -9.660529      6.852637      5.876471
  C      -8.705082      4.720805      6.277698
  C      -8.098483      5.223734      7.436969
  C      -7.268312      4.446347      8.243098
  O      -6.729194      5.001222      9.342458
  C      -7.033703      3.080693      7.886810
  C      -6.217978      2.245662      8.774631
  O      -5.706385      2.731538      9.809195
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  C      -8.417833      3.381604      5.891625
  O      -8.859971      2.771652      4.749271
  H      -3.089459      4.444723      1.516334
  H      -3.677152      5.235622      0.000005
  H      -2.410612      3.968087     -0.035873
  H      -6.452664      1.681903      0.649523
  H      -6.739486     -1.320408      2.548742
  H      -3.925766     -2.924706      4.895917
  H      -2.737416     -2.339034      3.714795
  H      -2.460723     -0.080983      3.004301
  H      -1.353930      1.587153      2.088776
  H      -9.280624      8.949043      4.171662
  H      -8.052002      9.719742      3.146413
  H      -9.713710      9.484327      2.512632
  H      -6.929612      8.432115      4.664244
  H      -5.343881      8.078974      6.149070
  H      -4.890503      2.658267      4.050921
  H      -3.438937      3.611868      3.739420
  H      -6.181424      3.776091      3.140947
  H      -8.572800      5.752986      1.477536
  H     -10.087612      5.008861      3.554838
  H     -11.063702      4.191073      4.813589
  H     -11.379016      5.901078      4.363380
  H      -8.302855      6.255736      7.721990
  H      -6.187404      4.257445      9.764517
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  H      -6.056456      0.228437      9.434822
  H      -7.392025      1.582368      6.351113
  H      -9.264368      3.418446      4.145900
  N      -5.585342      0.500314      5.305434
93
Coordinates from ORCA-job orca E -6660.001362580429
  N      -3.079839     -1.012956      5.315393
  Mo     -4.080756      0.565902      6.038594
  N      -4.569657      0.609852      7.971688
  C      -3.539935      0.792357      8.996655
  C      -2.194966      0.251158      8.524961
  N      -1.898207      0.719489      7.165325
  C      -1.022217     -0.169237      6.394915
  C      -1.791411     -1.391706      5.898239
  C      -1.554948      2.145197      7.067298
  C      -1.995706      2.709133      5.719524
  N      -3.352630      2.279911      5.383281
  H      -1.170057     -1.901151      5.138167
  H      -1.931535     -2.125457      6.716870
  H      -0.666473      0.400233      5.524241
  H      -0.133069     -0.481294      6.976744
  H      -1.948031      3.808382      5.778446
  H      -1.294998      2.403509      4.915029
  H      -2.106748      2.675438      7.855160
  H      -0.474290      2.320257      7.231929
  H      -3.832889      0.258896      9.918967
  H      -3.457939      1.856719      9.281604
  H      -2.245568     -0.846963      8.487642
  H      -1.397441      0.527584      9.241511
  C      -3.367319      4.312341      0.484043
  C      -4.412830      3.248325      0.264014
  O      -5.321089      3.427774     -0.541321
  C      -4.373657      1.970946      1.061901
  C      -5.575797      1.263680      1.149605
  C      -5.693949      0.086545      1.894525
  O      -6.884978     -0.531010      1.949744
  C      -4.555950     -0.404643      2.595854
  C      -4.707185     -1.570115      3.474244
  O      -5.756159     -2.241760      3.471369
  C      -3.568074     -2.019651      4.380844
  C      -3.338163      0.286881      2.472002
  C      -3.231263      1.452440      1.726161
  O      -2.032175      2.119198      1.629802
  C      -8.901082      9.070318      3.127889
  C      -8.558644      7.705643      2.602669
  O      -9.203989      7.230477      1.642919
  C      -7.497938      6.915867      3.242481
  C      -6.737849      7.420758      4.312660
  C      -5.792150      6.647872      4.975505
  O      -5.051512      7.156155      6.000157
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  C      -4.657994      4.392287      5.316132
  O      -4.380269      4.573818      6.493170
  C      -4.075652      3.202284      4.543498
  C      -6.307519      4.807705      3.476868
  C      -7.263355      5.581917      2.810786
  O      -7.967199      5.020564      1.808318
  C     -10.604758      5.130554      4.520668
  C      -9.646609      5.649287      5.572472
  O      -9.671423      6.842045      5.873038
  C      -8.713084      4.712410      6.279463
  C      -8.108200      5.217447      7.438836
  C      -7.274521      4.443143      8.244086
  O      -6.735457      5.000025      9.342672
  C      -7.035394      3.078422      7.887510
  C      -6.218441      2.245745      8.776433
  O      -5.705436      2.734474      9.808696
  C      -5.933968      0.771203      8.480811
  C      -7.610483      2.585729      6.704445
  C      -8.421495      3.374519      5.893200
  O      -8.863734      2.762772      4.751816
  H      -3.155362      4.463263      1.551200
  H      -3.710977      5.242460      0.017757
  H      -2.419973      3.998297      0.020675
  H      -6.449038      1.660081      0.630438
  H      -6.732226     -1.339231      2.535959
  H      -3.926605     -2.926648      4.899650
  H      -2.735675     -2.342881      3.719961
  H      -2.463350     -0.076088      3.015071
  H      -1.363363      1.605410      2.117555
  H      -9.253237      8.982192      4.167819
  H      -8.022335      9.731675      3.130143
  H      -9.689581      9.508081      2.506903
  H      -6.910996      8.442020      4.657335
  H      -5.322491      8.082054      6.140146
  H      -4.888298      2.659904      4.044175
  H      -3.436085      3.613275      3.736178
  H      -6.194090      3.776817      3.145331
  H      -8.580459      5.762222      1.484381
  H     -10.086794      4.990680      3.554294
  H     -11.066370      4.176055      4.811915
  H     -11.382610      5.884613      4.354525
  H      -8.315593      6.248948      7.723486
  H      -6.188809      4.259210      9.763050
  H      -6.635826      0.354692      7.753304
  H      -6.050756      0.229632      9.437501
  H      -7.389563      1.578877      6.351722
  H      -9.268090      3.408680      4.147321
  N      -5.586069      0.501100      5.306497
93
Coordinates from ORCA-job orca E -6660.001374746208
  N      -3.078374     -1.014758      5.315296
  Mo     -4.078079      0.566732      6.034089
  N      -4.570644      0.613126      7.966171
  C      -3.542533      0.795488      8.992963
  C      -2.197354      0.251899      8.524494
  N      -1.897591      0.718312      7.164808
  C      -1.021343     -0.172356      6.396690
  C      -1.791206     -1.394461      5.900425
  C      -1.552041      2.143422      7.066016
  C      -1.989450      2.706801      5.716955
  N      -3.346353      2.279232      5.378791
  H      -1.169474     -1.905769      5.142021
  H      -1.933536     -2.126889      6.719798
  H      -0.663748      0.395684      5.525893
  H      -0.133367     -0.484736      6.980100
  H      -1.940347      3.805957      5.775218
  H      -1.287655      2.399742      4.914113
  H      -2.104587      2.675209      7.852272
  H      -0.471482      2.317051      7.232514
  H      -3.838301      0.263749      9.915423
  H      -3.459507      1.860218      9.276566
  H      -2.249140     -0.846197      8.488437
  H      -1.400825      0.528404      9.242085
  C      -3.362368      4.307948      0.483938
  C      -4.409823      3.245466      0.265274
  O      -5.321687      3.427753     -0.535283
  C      -4.371961      1.968405      1.063916
  C      -5.576221      1.265355      1.156570
  C      -5.695203      0.087959      1.901058
  O      -6.887740     -0.526429      1.959379
  C      -4.556146     -0.406968      2.598062
  C      -4.707790     -1.571556      3.477384
  O      -5.758485     -2.240666      3.478145
  C      -3.568156     -2.022016      4.382508
  C      -3.336568      0.281076      2.469749
  C      -3.228774      1.446150      1.723293
  O      -2.028087      2.109212      1.621301
  C      -8.919897      9.055049      3.147198
  C      -8.565131      7.696425      2.614392
  O      -9.206053      7.220962      1.651881
  C      -7.498171      6.911788      3.249721
  C      -6.740309      7.416995      4.321376
  C      -5.791361      6.646089      4.982138
  O      -5.052955      7.154775      6.008051
  C      -5.572652      5.301449      4.567415
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  C      -8.109179      5.224703      7.431580
  C      -7.275296      4.450345      8.236429
  O      -6.738013      5.006739      9.336025
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  C      -6.217782      2.252575      8.767342
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  C      -7.609473      2.593889      6.695161
  C      -8.421130      3.382728      5.884533
  O      -8.862565      2.771394      4.742503
  H      -3.149892      4.457290      1.551420
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  H      -6.735477     -1.335484      2.544830
  H      -3.927552     -2.927481      4.903338
  H      -2.737388     -2.347737      3.720846
  H      -2.460569     -0.085309      3.008609
  H      -1.358958      1.594086      2.107057
  H      -9.272363      8.958536      4.186141
  H      -8.046778      9.723806      3.154122
  H      -9.711512      9.489571      2.527954
  H      -6.918562      8.436209      4.669524
  H      -5.328488      8.078955      6.150950
  H      -4.882290      2.662564      4.041479
  H      -3.429838      3.615745      3.734421
  H      -6.180631      3.779064      3.142687
  H      -8.576102      5.759598      1.488722
  H     -10.091313      5.000808      3.548578
  H     -11.068998      4.184540      4.806789
  H     -11.386174      5.893741      4.351478
  H      -8.317794      6.255685      7.717275
  H      -6.191944      4.265609      9.756516
  H      -6.636947      0.361828      7.744270
  H      -6.054755      0.236732      9.429524
  H      -7.387959      1.587377      6.341699
  H      -9.266401      3.417458      4.137706
  N      -5.581387      0.503007      5.297907
93
Coordinates from ORCA-job orca E -6660.001376794752
  N      -3.076755     -1.011692      5.313875
  Mo     -4.080060      0.565514      6.036838
  N      -4.570651      0.605951      7.969748
  C      -3.541537      0.788411      8.995703
  C      -2.195141      0.250635      8.523920
  N      -1.898729      0.721437      7.165019
  C      -1.020760     -0.164574      6.393372
  C      -1.787292     -1.388351      5.896069
  C      -1.557857      2.147827      7.069448
  C      -1.998680      2.713215      5.722456
  N      -3.354423      2.281559      5.384738
  H      -1.165114     -1.896413      5.135856
  H      -1.926030     -2.122626      6.714426
  H      -0.666858      0.406369      5.522960
  H      -0.130453     -0.474937      6.974347
  H      -1.953893      3.812341      5.783731
  H      -1.296775      2.411060      4.917984
  H      -2.111069      2.675822      7.857753
  H      -0.477645      2.324413      7.234922
  H      -3.834597      0.252676      9.916792
  H      -3.461556      1.852516      9.282666
  H      -2.242948     -0.847554      8.485103
  H      -1.398731      0.528190      9.241215
  C      -3.351471      4.302178      0.465588
  C      -4.415082      3.251471      0.268488
  O      -5.337388      3.441143     -0.518264
  C      -4.376371      1.974409      1.067140
  C      -5.581873      1.274216      1.165645
  C      -5.699245      0.095315      1.908055
  O      -6.891907     -0.518721      1.968543
  C      -4.558026     -0.402161      2.599584
  C      -4.707790     -1.567769      3.477834
  O      -5.759705     -2.234910      3.482168
  C      -3.566543     -2.018425      4.380776
  C      -3.337812      0.283861      2.466661
  C      -3.231076      1.448954      1.719926
  O      -2.029582      2.109704      1.611876
  C      -8.906979      9.065654      3.122908
  C      -8.557767      7.702227      2.598796
  O      -9.198562      7.225024      1.637047
  C      -7.498249      6.914518      3.242764
  C      -6.743439      7.420127      4.316342
  C      -5.799317      6.648332      4.983148
  O      -5.063733      7.158239      6.010294
  C      -5.581505      5.302482      4.571486
  C      -4.658284      4.394910      5.321679
  O      -4.376695      4.576227      6.498002
  C      -4.079811      3.204017      4.547549
  C      -6.305539      4.808625      3.480643
  C      -7.260614      5.581177      2.811984
  O      -7.961968      5.018420      1.808300
  C     -10.598673      5.138275      4.518111
  C      -9.639295      5.652585      5.571029
  O      -9.659318      6.845296      5.871803
  C      -8.709254      4.712271      6.278745
  C      -8.106576      5.214926      7.440195
  C      -7.275974      4.438578      8.246508
  O      -6.739848      4.993304      9.347519
  C      -7.036590      3.074254      7.888257
  C      -6.220741      2.239648      8.776726
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  C      -7.609345      2.583860      6.703050
  C      -8.418132      3.374481      5.891288
  O      -8.858455      2.764286      4.748202
  H      -3.127011      4.458263      1.529816
  H      -3.689965      5.234107     -0.000781
  H      -2.412686      3.973703     -0.004432
  H      -6.457230      1.674780      0.653264
  H      -6.737941     -1.330394      2.549661
  H      -3.924884     -2.924203      4.901774
  H      -2.736908     -2.343522      3.717419
  H      -2.459806     -0.085372      3.000331
  H      -1.358990      1.593159      2.094009
  H      -9.261772      8.979207      4.161879
  H      -8.029889      9.729334      3.126706
  H      -9.695042      9.500397      2.499283
  H      -6.919691      8.440968      4.660687
  H      -5.337598      8.083543      6.149326
  H      -4.892876      2.661541      4.049388
  H      -3.441879      3.615418      3.738923
  H      -6.188431      3.778361      3.148319
  H      -8.576750      5.758646      1.484313
  H     -10.080340      4.994200      3.552462
  H     -11.065808      4.186663      4.810213
  H     -11.371891      5.896613      4.350163
  H      -8.313945      6.246150      7.725924
  H      -6.195451      4.250935      9.768001
  H      -6.636839      0.349907      7.750532
  H      -6.051501      0.223170      9.434738
  H      -7.388878      1.577082      6.349605
  H      -9.260377      3.411328      4.143206
  N      -5.583138      0.498120      5.300531
93
Coordinates from ORCA-job orca E -6660.001381413634
  N      -3.078095     -1.013504      5.315172
  Mo     -4.077755      0.567293      6.035408
  N      -4.569457      0.611280      7.967796
  C      -3.540939      0.793573      8.994234
  C      -2.195418      0.251743      8.524633
  N      -1.896791      0.719181      7.165065
  C      -1.020769     -0.170659      6.395654
  C      -1.790436     -1.392956      5.899535
  C      -1.551555      2.144442      7.067412
  C      -1.990265      2.709103      5.719310
  N      -3.347251      2.281022      5.381923
  H      -1.168960     -1.904059      5.140805
  H      -1.932345     -2.125520      6.718871
  H      -0.664428      0.397891      5.524671
  H      -0.131919     -0.482707      6.977957
  H      -1.941831      3.808220      5.778844
  H      -1.289060      2.403321      4.915540
  H      -2.103385      2.675356      7.854741
  H      -0.470828      2.317957      7.233015
  H      -3.835844      0.260196      9.916040
  H      -3.458945      1.858038      9.279093
  H      -2.245862     -0.846399      8.488065
  H      -1.398889      0.528812      9.242009
  C      -3.364888      4.305276      0.474565
  C      -4.417519      3.246063      0.264623
  O      -5.331037      3.427598     -0.534185
  C      -4.378625      1.970081      1.064949
  C      -5.582834      1.267396      1.160398
  C      -5.699961      0.089647      1.904721
  O      -6.892149     -0.525126      1.964933
  C      -4.559376     -0.405176      2.599177
  C      -4.709157     -1.569853      3.478548
  O      -5.759939     -2.238890      3.481322
  C      -3.567932     -2.020034      4.381788
  C      -3.340146      0.283175      2.468876
  C      -3.234085      1.448095      1.721956
  O      -2.033906      2.111616      1.616549
  C      -8.915609      9.057143      3.136888
  C      -8.559059      7.698303      2.605820
  O      -9.196380      7.223259      1.640704
  C      -7.496804      6.912185      3.247400
  C      -6.746127      7.416006      4.324695
  C      -5.799451      6.645454      4.989332
  O      -5.068866      7.153534      6.020935
  C      -5.574681      5.302563      4.571653
  C      -4.649780      4.395240      5.319924
  O      -4.367107      4.576106      6.496044
  C      -4.071036      3.204967      4.544866
  C      -6.294687      4.810624      3.477239
  C      -7.252050      5.581983      2.810473
  O      -7.948422      5.020876      1.802510
  C     -10.599824      5.141109      4.512127
  C      -9.643831      5.656241      5.567641
  O      -9.668354      6.848197      5.871180
  C      -8.711378      4.717461      6.274216
  C      -8.108909      5.220599      7.435608
  C      -7.276471      4.445327      8.241083
  O      -6.740103      5.000562      9.341750
  C      -7.035745      3.081321      7.882639
  C      -6.219121      2.247779      8.771349
  O      -5.707451      2.735387      9.804868
  C      -5.934411      0.773501      8.475106
  C      -7.608313      2.590461      6.697550
  C      -8.418176      3.380333      5.886105
  O      -8.858013      2.769851      4.743003
  H      -3.150850      4.459621      1.541149
  H      -3.707507      5.235822      0.008358
  H      -2.419465      3.986678      0.011103
  H      -6.457710      1.665626      0.645418
  H      -6.738637     -1.334259      2.549686
  H      -3.926162     -2.925955      4.902702
  H      -2.738041     -2.344796      3.718560
  H      -2.462848     -0.083832      3.005202
  H      -1.363504      1.597422      2.101564
  H      -9.272532      8.962647      4.174459
  H      -8.041644      9.724857      3.146720
  H      -9.704242      9.491923      2.514015
  H      -6.928006      8.434205      4.673914
  H      -5.347598      8.076737      6.164071
  H      -4.884001      2.663546      4.045410
  H      -3.432009      3.616768      3.737318
  H      -6.172472      3.782467      3.140175
  H      -8.565565      5.760011      1.480297
  H     -10.079316      4.999599      3.547336
  H     -11.064804      4.187773      4.802025
  H     -11.374769      5.897589      4.343785
  H      -8.317795      6.251390      7.721798
  H      -6.193629      4.259213      9.761396
  H      -6.635576      0.357552      7.746587
  H      -6.052413      0.231934      9.431590
  H      -7.386770      1.584042      6.343743
  H      -9.257844      3.417004      4.136776
  N      -5.581007      0.502931      5.299261
93
Coordinates from ORCA-job orca E -6660.001382742047
  N      -3.079791     -1.014152      5.316545
  Mo     -4.077933      0.568734      6.034318
  N      -4.569208      0.614234      7.966704
  C      -3.540694      0.797872      8.992898
  C      -2.195339      0.254994      8.524074
  N      -1.896746      0.720287      7.163754
  C      -1.021617     -0.171350      6.395503
  C      -1.792426     -1.393743      5.901476
  C      -1.550274      2.145117      7.064251
  C      -1.988699      2.708644      5.715549
  N      -3.346138      2.281449      5.378900
  H      -1.171469     -1.906602      5.143514
  H      -1.934884     -2.124874      6.721986
  H      -0.665045      0.395617      5.523580
  H      -0.132871     -0.483220      6.978050
  H      -1.939092      3.807784      5.773895
  H      -1.287894      2.401264      4.912008
  H      -2.101559      2.677478      7.850996
  H      -0.469372      2.317848      7.229562
  H      -3.835717      0.265942      9.915487
  H      -3.458485      1.862767      9.276062
  H      -2.246047     -0.843190      8.489354
  H      -1.398650      0.533059      9.240887
  C      -3.357580      4.300554      0.471134
  C      -4.409037      3.240536      0.259238
  O      -5.321996      3.422191     -0.540179
  C      -4.372153      1.965307      1.061118
  C      -5.577329      1.264267      1.156391
  C      -5.696614      0.087525      1.902018
  O      -6.889705     -0.525473      1.962088
  C      -4.557230     -0.408148      2.597830
  C      -4.709292     -1.571610      3.478463
  O      -5.761253     -2.238824      3.481709
  C      -3.569996     -2.021561      4.384277
  C      -3.336943      0.278404      2.467611
  C      -3.228775      1.442439      1.719686
  O      -2.027510      2.104009      1.614537
  C      -8.917928      9.059645      3.147426
  C      -8.562412      7.701337      2.614274
  O      -9.200834      7.227802      1.649122
  C      -7.498559      6.914793      3.252516
  C      -6.745575      7.417495      4.328736
  C      -5.797840      6.646028      4.990714
  O      -5.065371      7.152467      6.021849
  C      -5.574594      5.303360      4.571655
  C      -4.649325      4.395090      5.318465
  O      -4.365061      4.576032      6.494158
  C      -4.070190      3.205673      4.542317
  C      -6.296747      4.812558      3.478197
  C      -7.254801      5.585063      2.813652
  O      -7.952795      5.025507      1.805988
  C     -10.604866      5.138172      4.512025
  C      -9.649804      5.654819      5.567567
  O      -9.675797      6.846771      5.870967
  C      -8.715748      4.717395      6.273861
  C      -8.113842      5.221293      7.435207
  C      -7.279971      4.447226      8.240369
  O      -6.744835      5.003099      9.341305
  C      -7.036853      3.083706      7.881394
  C      -6.218918      2.251019      8.769735
  O      -5.708166      2.738671      9.803678
  C      -5.934095      0.776674      8.474021
  C      -7.608854      2.592262      6.696271
  C      -8.420462      3.380895      5.885361
  O      -8.860015      2.769806      4.742446
  H      -3.147817      4.456221      1.538428
  H      -3.699518      5.230480      0.003144
  H      -2.410164      3.982421      0.011695
  H      -6.451343      1.663156      0.640471
  H      -6.737701     -1.334210      2.547870
  H      -3.930275     -2.925920      4.906481
  H      -2.739841     -2.348759      3.722619
  H      -2.460543     -0.089234      3.004923
  H      -1.358377      1.589434      2.100914
  H      -9.273484      8.964075      4.185372
  H      -8.043838      9.727196      3.156817
  H      -9.707344      9.495297      2.526151
  H      -6.926638      8.435353      4.679325
  H      -5.343809      8.075447      6.167025
  H      -4.882923      2.664456      4.042188
  H      -3.431284      3.618546      3.735187
  H      -6.175756      3.784561      3.140338
  H      -8.569968      5.765368      1.485348
  H     -10.083765      4.996944      3.547534
  H     -11.068552      4.184296      4.802229
  H     -11.380738      5.893581      4.343190
  H      -8.324411      6.251675      7.721635
  H      -6.196965      4.262683      9.760886
  H      -6.635243      0.360424      7.745690
  H      -6.052107      0.235493      9.430728
  H      -7.385719      1.586371      6.342018
  H      -9.260548      3.416458      4.136163
  N      -5.581166      0.504334      5.298222
93
Coordinates from ORCA-job orca E -6660.001383432770
  N      -3.078241     -1.014238      5.316574
  Mo     -4.077203      0.568171      6.034125
  N      -4.569087      0.613459      7.966418
  C      -3.540793      0.797828      8.992751
  C      -2.195019      0.255595      8.524307
  N      -1.896270      0.720795      7.163980
  C      -1.020634     -0.170567      6.395992
  C      -1.790837     -1.393293      5.901886
  C      -1.550221      2.145682      7.064320
  C      -1.988800      2.708773      5.715500
  N      -3.346150      2.281225      5.379127
  H      -1.169464     -1.906097      5.144218
  H      -1.933366     -2.124320      6.722491
  H      -0.664158      0.396452      5.524056
  H      -0.131832     -0.481976      6.978709
  H      -1.939505      3.807918      5.773503
  H      -1.287964      2.401242      4.912021
  H      -2.101657      2.678013      7.850970
  H      -0.469361      2.318694      7.229552
  H      -3.835726      0.265866      9.915374
  H      -3.459179      1.862814      9.275802
  H      -2.245014     -0.842633      8.489779
  H      -1.398728      0.534285      9.241313
  C      -3.364518      4.300546      0.471330
  C      -4.416248      3.240368      0.261622
  O      -5.330524      3.421572     -0.536366
  C      -4.377348      1.965028      1.063228
  C      -5.581492      1.262265      1.158690
  C      -5.698763      0.085031      1.903876
  O      -6.890868     -0.529900      1.963968
  C      -4.558425     -0.409125      2.599203
  C      -4.708513     -1.572912      3.479711
  O      -5.759296     -2.241974      3.482840
  C      -3.567756     -2.021832      4.384221
  C      -3.339176      0.279171      2.468832
  C      -3.232978      1.443580      1.721195
  O      -2.032801      2.107124      1.615970
  C      -8.915226      9.061639      3.146832
  C      -8.559025      7.703717      2.613291
  O      -9.195762      7.230932      1.646664
  C      -7.496254      6.916544      3.252628
  C      -6.745174      7.418076      4.330655
  C      -5.798218      6.646174      4.993317
  O      -5.067834      7.152041      6.026113
  C      -5.573611      5.304114      4.572763
  C      -4.648277      4.395504      5.318941
  O      -4.363239      4.575793      6.494594
  C      -4.070562      3.205315      4.542692
  C      -6.294089      4.814566      3.477527
  C      -7.251504      5.587413      2.812586
  O      -7.948051      5.028748      1.803381
  C     -10.602262      5.137566      4.508598
  C      -9.648590      5.653858      5.565605
  O      -9.675891      6.845482      5.870220
  C      -8.714637      4.716487      6.272148
  C      -8.113708      5.220175      7.434094
  C      -7.280367      4.446048      8.239761
  O      -6.746011      5.001832      9.341114
  C      -7.036946      3.082576      7.880787
  C      -6.219548      2.249723      8.769477
  O      -5.709454      2.737178      9.803871
  C      -5.934117      0.775571      8.473419
  C      -7.607871      2.591365      6.695049
  C      -8.418686      3.380166      5.883510
  O      -8.857043      2.769350      4.739982
  H      -3.153510      4.456849      1.538314
  H      -3.707254      5.230231      0.003456
  H      -2.417585      3.982323      0.011013
  H      -6.456295      1.659990      0.643207
  H      -6.737497     -1.338616      2.549435
  H      -3.926321     -2.927015      4.906176
  H      -2.737678     -2.347453      3.721673
  H      -2.462104     -0.087405      3.005797
  H      -1.362737      1.593610      2.102157
  H      -9.272081      8.965642      4.184289
  H      -8.041020      9.729040      3.157664
  H      -9.703800      9.497687      2.524753
  H      -6.927073      8.435459      4.682180
  H      -5.346907      8.074817      6.171472
  H      -4.883744      2.663960      4.043513
  H      -3.432084      3.617552      3.734915
  H      -6.172086      3.787158      3.138349
  H      -8.564909      5.768735      1.482683
  H     -10.080058      4.996129      3.544729
  H     -11.066541      4.183793      4.798158
  H     -11.377702      5.893194      4.338773
  H      -8.324701      6.250435      7.720640
  H      -6.198360      4.261320      9.760871
  H      -6.635014      0.359337      7.744807
  H      -6.052180      0.234210      9.430022
  H      -7.384353      1.585527      6.340841
  H      -9.255791      3.416404      4.132946
  N      -5.580199      0.502886      5.297601
93
Coordinates from ORCA-job orca E -6660.001384721207
  N      -3.079705     -1.014814      5.317393
  Mo     -4.077830      0.568500      6.033892
  N      -4.568825      0.614542      7.966393
  C      -3.540065      0.800414      8.992004
  C      -2.194367      0.257964      8.523586
  N      -1.896282      0.721709      7.162609
  C      -1.021377     -0.170706      6.395023
  C      -1.792232     -1.393735      5.902652
  C      -1.549810      2.146400      7.061485
  C      -1.989199      2.708468      5.712466
  N      -3.346961      2.281061      5.377573
  H      -1.171363     -1.907632      5.145334
  H      -1.934775     -2.123766      6.724123
  H      -0.665384      0.395249      5.522204
  H      -0.132220     -0.481661      6.977445
  H      -1.939389      3.807650      5.769361
  H      -1.289096      2.399808      4.908799
  H      -2.100526      2.679583      7.848058
  H      -0.468765      2.319162      7.225790
  H      -3.834431      0.269443      9.915375
  H      -3.458553      1.865746      9.273759
  H      -2.243988     -0.840319      8.490416
  H      -1.397876      0.537732      9.239959
  C      -3.356963      4.296609      0.467109
  C      -4.413249      3.240053      0.262077
  O      -5.329651      3.423932     -0.532879
  C      -4.375357      1.964563      1.063517
  C      -5.580144      1.262901      1.159161
  C      -5.698345      0.085605      1.904114
  O      -6.890915     -0.528420      1.964043
  C      -4.558458     -0.409435      2.599504
  C      -4.709656     -1.573019      3.480134
  O      -5.760801     -2.241490      3.482753
  C      -3.569543     -2.022424      4.385290
  C      -3.338631      0.277840      2.469181
  C      -3.231383      1.442015      1.721292
  O      -2.030654      2.104539      1.616028
  C      -8.918777      9.060556      3.150274
  C      -8.560188      7.704101      2.614608
  O      -9.195600      7.232041      1.646776
  C      -7.497612      6.916780      3.254187
  C      -6.748335      7.417313      4.333888
  C      -5.801131      6.645490      4.996371
  O      -5.072461      7.150835      6.030575
  C      -5.574454      5.304393      4.573770
  C      -4.648453      4.395687      5.318767
  O      -4.361845      4.575702      6.494121
  C      -4.072284      3.205068      4.541858
  C      -6.293299      4.815871      3.476928
  C      -7.250892      5.588603      2.812229
  O      -7.945700      5.030762      1.801365
  C     -10.600761      5.138742      4.507255
  C      -9.648962      5.654244      5.566304
  O      -9.677971      6.845326      5.872863
  C      -8.714847      4.716793      6.272642
  C      -8.114421      5.220157      7.434976
  C      -7.281170      4.445907      8.240630
  O      -6.747050      5.001350      9.342243
  C      -7.037417      3.082615      7.881352
  C      -6.220037      2.249903      8.770124
  O      -5.709790      2.737716      9.804298
  C      -5.933748      0.775954      8.473882
  C      -7.607802      2.591695      6.695222
  C      -8.418405      3.380662      5.883635
  O      -8.856397      2.770132      4.739822
  H      -3.143023      4.453975      1.533368
  H      -3.697660      5.226806     -0.001219
  H      -2.412068      3.974390      0.005413
  H      -6.454697      1.661422      0.643874
  H      -6.738224     -1.337370      2.549285
  H      -3.928974     -2.927139      4.907452
  H      -2.739550     -2.348884      3.723055
  H      -2.461939     -0.089409      3.006301
  H      -1.360941      1.590345      2.102009
  H      -9.276137      8.962543      4.187344
  H      -8.045437      9.729081      3.162619
  H      -9.707549      9.496523      2.528390
  H      -6.931700      8.433956      4.686781
  H      -5.352853      8.073079      6.176870
  H      -4.886301      2.663673      4.044059
  H      -3.434859      3.616910      3.733040
  H      -6.169399      3.789215      3.136110
  H      -8.563065      5.770515      1.481198
  H     -10.076866      4.997728      3.544248
  H     -11.065649      4.184861      4.795525
  H     -11.375839      5.894520      4.336495
  H      -8.325756      6.250260      7.721839
  H      -6.199150      4.260763      9.761588
  H      -6.634715      0.359392      7.745527
  H      -6.051164      0.234547      9.430544
  H      -7.384019      1.585974      6.340814
  H      -9.254236      3.417552      4.132596
  N      -5.581113      0.502688      5.298030
93
Coordinates from ORCA-job orca E -6660.001384994937
  N      -3.079717     -1.016006      5.319175
  Mo     -4.077378      0.568725      6.032886
  N      -4.568104      0.617157      7.965391
  C      -3.539262      0.806249      8.990359
  C      -2.193343      0.263222      8.523163
  N      -1.895477      0.723762      7.161027
  C      -1.021099     -0.170716      6.395257
  C      -1.792604     -1.394432      5.905651
  C      -1.548302      2.148047      7.056752
  C      -1.988470      2.707553      5.706891
  N      -3.346858      2.280465      5.374230
  H      -1.171895     -1.910542      5.149719
  H      -1.935906     -2.122386      6.728814
  H      -0.665096      0.393139      5.521079
  H      -0.131907     -0.480711      6.978136
  H      -1.937668      3.806790      5.761270
  H      -1.289317      2.396434      4.903348
  H      -2.098142      2.683154      7.842619
  H      -0.467031      2.320478      7.219875
  H      -3.833213      0.277577      9.915179
  H      -3.458169      1.872372      9.269256
  H      -2.242367     -0.835171      8.492844
  H      -1.396970      0.545185      9.238804
  C      -3.357345      4.290670      0.462976
  C      -4.415128      3.234989      0.261326
  O      -5.333231      3.419285     -0.531582
  C      -4.376658      1.959983      1.063570
  C      -5.581221      1.258050      1.159919
  C      -5.698954      0.081134      1.905537
  O      -6.891353     -0.533157      1.966037
  C      -4.558809     -0.413193      2.601009
  C      -4.709571     -1.576241      3.482475
  O      -5.760624     -2.244828      3.485914
  C      -3.569262     -2.024559      4.388001
  C      -3.339199      0.274313      2.470061
  C      -3.232390      1.438037      1.721410
  O      -2.031802      2.100690      1.615581
  C      -8.919982      9.063873      3.162382
  C      -8.558733      7.710293      2.621390
  O      -9.191264      7.241925      1.649910
  C      -7.496419      6.921417      3.259663
  C      -6.750024      7.418196      4.342997
  C      -5.802758      6.645052      5.003913
  O      -5.077204      7.147401      6.041670
  C      -5.573152      5.306124      4.575856
  C      -4.647016      4.395730      5.318295
  O      -4.357560      4.574530      6.493192
  C      -4.073620      3.204569      4.539831
  C      -6.289250      4.821484      3.475354
  C      -7.246734      5.595573      2.812187
  O      -7.938564      5.041200      1.797377
  C     -10.599165      5.135921      4.499841
  C      -9.652128      5.651866      5.562895
  O      -9.686208      6.842035      5.872560
  C      -8.716579      4.715880      6.269326
  C      -8.118698      5.219432      7.432906
  C      -7.284846      4.446228      8.238965
  O      -6.752888      5.001967      9.341478
  C      -7.038298      3.083565      7.879147
  C      -6.220851      2.251633      8.768575
  O      -5.712070      2.739953      9.803245
  C      -5.933130      0.777847      8.472777
  C      -7.606100      2.592525      6.691825
  C      -8.416705      3.380737      5.879515
  O      -8.851676      2.770434      4.734421
  H      -3.141943      4.449552      1.528740
  H      -3.697804      5.220487     -0.006278
  H      -2.413242      3.966841      0.000825
  H      -6.456047      1.656034      0.644687
  H      -6.738395     -1.341710      2.551774
  H      -3.928372     -2.929005      4.910842
  H      -2.739214     -2.351226      3.725933
  H      -2.462385     -0.092307      3.007404
  H      -1.361913      1.586908      2.101756
  H      -9.278966      8.960852      4.198401
  H      -8.047445      9.733363      3.179062
  H      -9.708204      9.501577      2.541016
  H      -6.935679      8.432978      4.700045
  H      -5.359576      8.068559      6.191095
  H      -4.889092      2.663278      4.044296
  H      -3.437851      3.615831      3.729439
  H      -6.162816      3.796617      3.130105
  H      -8.556277      5.781405      1.479098
  H     -10.071625      4.996880      3.538542
  H     -11.063211      4.180811      4.785410
  H     -11.375077      5.890416      4.327254
  H      -8.332583      6.248827      7.720422
  H      -6.203879      4.262144      9.760820
  H      -6.633799      0.360510      7.744577
  H      -6.050181      0.236770      9.429676
  H      -7.379948      1.587462      6.336975
  H      -9.247638      3.418130      4.126254
  N      -5.580829      0.501487      5.297519
93
Coordinates from ORCA-job orca E -6660.001389056718
  N      -3.080747     -1.021109      5.326343
  Mo     -4.077549      0.568555      6.029300
  N      -4.566209      0.627302      7.962025
  C      -3.536633      0.829811      8.983771
  C      -2.189912      0.284863      8.520942
  N      -1.893773      0.732328      7.154008
  C      -1.021190     -0.170123      6.395644
  C      -1.794856     -1.396938      5.917432
  C      -1.544822      2.155111      7.036383
  C      -1.988884      2.703546      5.683127
  N      -3.349755      2.277076      5.359981
  H      -1.174727     -1.921615      5.166950
  H      -1.940559     -2.116562      6.747415
  H      -0.665304      0.385288      5.516004
  H      -0.131776     -0.475903      6.980419
  H      -1.934587      3.803024      5.727041
  H      -1.293692      2.382742      4.879926
  H      -2.091262      2.697892      7.819334
  H      -0.462720      2.327045      7.194418
  H      -3.828241      0.310607      9.914630
  H      -3.457415      1.899106      9.250843
  H      -2.236342     -0.813905      8.502246
  H      -1.393688      0.575885      9.233118
  C      -3.351360      4.266521      0.446147
  C      -4.415087      3.214648      0.256581
  O      -5.338660      3.400848     -0.529594
  C      -4.375660      1.941497      1.061870
  C      -5.579367      1.238065      1.158334
  C      -5.696719      0.062654      1.906299
  O      -6.888379     -0.553182      1.966108
  C      -4.557073     -0.428464      2.604886
  C      -4.707882     -1.589234      3.489591
  O      -5.757986     -2.259207      3.493115
  C      -3.568453     -2.033429      4.398469
  C      -3.338287      0.260364      2.474242
  C      -3.231709      1.422343      1.722765
  O      -2.031548      2.085788      1.617770
  C      -8.926461      9.077485      3.209891
  C      -8.556371      7.734535      2.649045
  O      -9.180779      7.279111      1.666343
  C      -7.494194      6.939808      3.280767
  C      -6.755767      7.422456      4.375575
  C      -5.807915      6.643656      5.029153
  O      -5.090971      7.134157      6.078249
  C      -5.570448      5.312258      4.581804
  C      -4.644565      4.394740      5.314719
  O      -4.344838      4.568861      6.487903
  C      -4.082603      3.201089      4.530637
  C      -6.278938      4.842219      3.469657
  C      -7.235970      5.622379      2.813315
  O      -7.919516      5.081680      1.785562
  C     -10.593578      5.127684      4.475513
  C      -9.662482      5.644619      5.551921
  O      -9.712887      6.831712      5.871376
  C      -8.722909      4.713299      6.259256
  C      -8.133937      5.217351      7.427194
  C      -7.298285      4.447634      8.234795
  O      -6.773912      5.004380      9.340456
  C      -7.042164      3.087146      7.873125
  C      -6.224442      2.257768      8.764671
  O      -5.720839      2.747525      9.801215
  C      -5.931367      0.784697      8.470030
  C      -7.601208      2.595734      6.681808
  C      -8.411628      3.381478      5.866928
  O      -8.836359      2.772000      4.717548
  H      -3.132310      4.432606      1.510168
  H      -3.688941      5.194315     -0.029092
  H      -2.409703      3.934814     -0.015288
  H      -6.454058      1.633740      0.641100
  H      -6.735427     -1.360149      2.553983
  H      -3.927478     -2.936476      4.923779
  H      -2.737304     -2.361563      3.738453
  H      -2.462071     -0.103368      3.014528
  H      -1.362143      1.573718      2.106401
  H      -9.289249      8.955971      4.242578
  H      -8.057099      9.750632      3.240728
  H      -9.714031      9.521304      2.592032
  H      -6.948009      8.430596      4.747627
  H      -5.379210      8.051524      6.239618
  H      -4.904412      2.660230      4.044970
  H      -3.453920      3.609439      3.713380
  H      -6.145333      3.823701      3.108855
  H      -8.538236      5.824206      1.475376
  H     -10.053798      4.995947      3.520017
  H     -11.054720      4.168351      4.751480
  H     -11.372256      5.877945      4.297175
  H      -8.356397      6.244321      7.716870
  H      -6.221634      4.267051      9.760265
  H      -6.631326      0.364259      7.742880
  H      -6.046099      0.244661      9.427826
  H      -7.367252      1.592825      6.325600
  H      -9.226875      3.420520      4.106749
  N      -5.582025      0.494559      5.296743
93
Coordinates from ORCA-job orca E -6660.001397171808
  N      -3.080470     -1.031763      5.341504
  Mo     -4.077515      0.566748      6.021964
  N      -4.562219      0.649550      7.954675
  C      -3.531502      0.881469      8.969157
  C      -2.182903      0.332317      8.516313
  N      -1.890083      0.750923      7.139390
  C      -1.020260     -0.168265      6.398055
  C      -1.797683     -1.401602      5.943549
  C      -1.538263      2.170224      6.992392
  C      -1.990969      2.693823      5.632011
  N      -3.356983      2.268492      5.329504
  H      -1.178027     -1.944238      5.205640
  H      -1.948968     -2.103143      6.787727
  H      -0.663720      0.368925      5.507432
  H      -0.131025     -0.464799      6.987830
  H      -1.929635      3.793458      5.652877
  H      -1.304336      2.352281      4.830039
  H      -2.077657      2.729545      7.768491
  H      -0.454556      2.341640      7.139448
  H      -3.818298      0.383487      9.912936
  H      -3.456457      1.957351      9.209957
  H      -2.223958     -0.766831      8.522939
  H      -1.387169      0.642776      9.220788
  C      -3.349237      4.217354      0.413243
  C      -4.421573      3.170526      0.246769
  O      -5.355570      3.357949     -0.526912
  C      -4.378037      1.901814      1.059015
  C      -5.579150      1.194147      1.157608
  C      -5.693552      0.022036      1.910868
  O      -6.883059     -0.597976      1.971333
  C      -4.553462     -0.461354      2.614148
  C      -4.702180     -1.617601      3.505516
  O      -5.750219     -2.290586      3.511098
  C      -3.563719     -2.052208      4.420519
  C      -3.337244      0.231460      2.482180
  C      -3.233360      1.389818      1.724601
  O      -2.034923      2.056157      1.619419
  C      -8.936514      9.105677      3.313027
  C      -8.547607      7.787042      2.709412
  O      -9.154072      7.361700      1.702562
  C      -7.486002      6.979345      3.326605
  C      -6.765605      7.430397      4.446050
  C      -5.817476      6.639132      5.084435
  O      -5.119866      7.102597      6.158089
  C      -5.563251      5.324977      4.596136
  C      -4.639384      4.391445      5.308977
  O      -4.318694      4.554372      6.478574
  C      -4.103373      3.192715      4.512414
  C      -6.254085      4.887611      3.459019
  C      -7.209205      5.681169      2.816756
  O      -7.873637      5.171147      1.761091
  C     -10.578360      5.109923      4.418927
  C      -9.683117      5.628207      5.524360
  O      -9.768676      6.808045      5.863383
  C      -8.735701      4.707248      6.234758
  C      -8.167435      5.211968      7.412739
  C      -7.328084      4.450006      8.223917
  O      -6.821020      5.008492      9.336824
  C      -7.050384      3.094742      7.858223
  C      -6.232792      2.271027      8.755260
  O      -5.741443      2.764127      9.796068
  C      -5.927798      0.799522      8.463700
  C      -7.589042      2.602860      6.657762
  C      -8.398655      3.383293      5.836925
  O      -8.799568      2.776397      4.677682
  H      -3.121795      4.396933      1.473424
  H      -3.683719      5.140467     -0.073071
  H      -2.412398      3.872608     -0.048428
  H      -6.454436      1.583973      0.636959
  H      -6.728586     -1.401189      2.563880
  H      -3.921507     -2.952666      4.951059
  H      -2.730180     -2.382714      3.764647
  H      -2.460943     -0.125493      3.026824
  H      -1.365343      1.548467      2.112400
  H      -9.309036      8.943091      4.336572
  H      -8.073901      9.785151      3.377020
  H      -9.721463      9.563921      2.702406
  H      -6.972250      8.423333      4.849948
  H      -5.420748      8.011147      6.345050
  H      -4.939534      2.653414      4.049374
  H      -3.491024      3.594458      3.679878
  H      -6.104886      3.883660      3.065113
  H      -8.494600      5.918419      1.468174
  H     -10.011992      4.996382      3.476554
  H     -11.031808      4.140752      4.672542
  H     -11.363493      5.850419      4.228848
  H      -8.409239      6.233208      7.707194
  H      -6.261603      4.276781      9.757440
  H      -6.625803      0.371851      7.738834
  H      -6.037602      0.261996      9.423491
  H      -7.337731      1.604888      6.298745
  H      -9.180794      3.426564      4.062740
  N      -5.584253      0.477469      5.295826
93
Coordinates from ORCA-job orca E -6660.001403378926
  N      -3.078657     -1.041972      5.356056
  Mo     -4.078312      0.563324      6.014877
  N      -4.559289      0.670920      7.947079
  C      -3.527853      0.932825      8.953653
  C      -2.177048      0.380237      8.511109
  N      -1.887560      0.769858      7.124848
  C      -1.019247     -0.164941      6.401287
  C      -1.799192     -1.404834      5.969764
  C      -1.534414      2.185446      6.948358
  C      -1.996107      2.683340      5.581278
  N      -3.366895      2.258757      5.299481
  H      -1.179157     -1.964550      5.245120
  H      -1.956015     -2.088247      6.827541
  H      -0.661653      0.354220      5.500446
  H      -0.130514     -0.451678      6.996616
  H      -1.928511      3.782658      5.578762
  H      -1.317975      2.321404      4.781089
  H      -2.067436      2.760869      7.716991
  H      -0.449367      2.357207      7.084602
  H      -3.809775      0.456608      9.909958
  H      -3.457536      2.014757      9.167566
  H      -2.212360     -0.718703      8.543059
  H      -1.382067      0.710227      9.207499
  C      -3.352478      4.171513      0.384269
  C      -4.429900      3.127167      0.237365
  O      -5.372825      3.314051     -0.525764
  C      -4.380748      1.862448      1.055645
  C      -5.578134      1.148481      1.155027
  C      -5.688480     -0.020538      1.913282
  O      -6.874965     -0.646480      1.973283
  C      -4.547833     -0.494607      2.622106
  C      -4.693455     -1.646632      3.519834
  O      -5.738341     -2.324319      3.526322
  C      -3.556108     -2.070599      4.441402
  C      -3.335183      0.204055      2.489751
  C      -3.235162      1.359256      1.726645
  O      -2.039425      2.030480      1.622634
  C      -8.940998      9.134147      3.411937
  C      -8.536738      7.838719      2.769775
  O      -9.127699      7.442888      1.742135
  C      -7.476392      7.017933      3.372743
  C      -6.772090      7.437738      4.513891
  C      -5.824602      6.633863      5.137650
  O      -5.144602      7.069774      6.233540
  C      -5.556413      5.336829      4.611638
  C      -4.635328      4.387349      5.304711
  O      -4.293331      4.539259      6.470079
  C      -4.127084      3.183505      4.495851
  C      -6.231472      4.931644      3.452693
  C      -7.184086      5.738703      2.824267
  O      -7.831499      5.259462      1.743825
  C     -10.563146      5.093653      4.364186
  C      -9.701420      5.612188      5.495505
  O      -9.819316      6.784540      5.851142
  C      -8.747473      4.701113      6.209677
  C      -8.198805      5.206488      7.396738
  C      -7.356173      4.452094      8.211598
  O      -6.865488      5.012339      9.331018
  C      -7.058269      3.101857      7.842820
  C      -6.241314      2.283479      8.745562
  O      -5.761961      2.779674      9.790420
  C      -5.925185      0.813406      8.457382
  C      -7.577667      2.609453      6.634143
  C      -8.386482      3.384756      5.807549
  O      -8.765365      2.780293      4.639699
  H      -3.119082      4.364112      1.440964
  H      -3.685193      5.089229     -0.113238
  H      -2.418854      3.816394     -0.076116
  H      -6.454011      1.531211      0.630137
  H      -6.718279     -1.445877      2.570335
  H      -3.912163     -2.968867      4.976778
  H      -2.719426     -2.402648      3.790253
  H      -2.458571     -0.144963      3.039029
  H      -1.369465      1.528205      2.120658
  H      -9.322652      8.934110      4.425467
  H      -8.083900      9.816928      3.507029
  H      -9.722823      9.606934      2.808446
  H      -6.991067      8.415676      4.946885
  H      -5.456815      7.969276      6.444749
  H      -4.978202      2.646618      4.056976
  H      -3.532331      3.578110      3.647580
  H      -6.068710      3.942223      3.028595
  H      -8.453957      6.011559      1.467598
  H      -9.972922      4.997847      3.434498
  H     -11.008737      4.115562      4.596825
  H     -11.354039      5.825113      4.163635
  H      -8.458697      6.222148      7.695117
  H      -6.299694      4.286069      9.752821
  H      -6.621430      0.378389      7.735115
  H      -6.029852      0.278596      9.419254
  H      -7.310636      1.615976      6.273195
  H      -9.140385      3.431638      4.022156
  N      -5.587185      0.457652      5.295382
93
Coordinates from ORCA-job orca E -6660.001443101751
  N      -3.072859     -1.047525      5.363679
  Mo     -4.081301      0.556826      6.011893
  N      -4.560374      0.683869      7.942996
  C      -3.529128      0.967078      8.944010
  C      -2.176534      0.412882      8.508903
  N      -1.888899      0.783230      7.116967
  C      -1.018145     -0.159870      6.406811
  C      -1.796761     -1.404603      5.987520
  C      -1.538899      2.196872      6.919913
  C      -2.007140      2.674947      5.548407
  N      -3.380863      2.249753      5.280592
  H      -1.174026     -1.973924      5.272820
  H      -1.957787     -2.076650      6.853326
  H      -0.657312      0.348361      5.501083
  H      -0.131563     -0.439712      7.008524
  H      -1.936349      3.773815      5.529052
  H      -1.334625      2.299663      4.749787
  H      -2.069532      2.782491      7.682471
  H      -0.453528      2.371848      7.049272
  H      -3.807565      0.506518      9.908859
  H      -3.462478      2.052978      9.138472
  H      -2.208378     -0.685625      8.557388
  H      -1.382253      0.755489      9.199932
  C      -3.360250      4.147741      0.369258
  C      -4.433239      3.098377      0.226513
  O      -5.379904      3.281358     -0.533184
  C      -4.377255      1.835117      1.046561
  C      -5.570647      1.113990      1.145411
  C      -5.676889     -0.052817      1.906959
  O      -6.860415     -0.684831      1.966053
  C      -4.535557     -0.518634      2.620353
  C      -4.677837     -1.667973      3.522279
  O      -5.718851     -2.351460      3.526864
  C      -3.543439     -2.081885      4.451715
  C      -3.326572      0.186001      2.487565
  C      -3.230583      1.339649      1.721268
  O      -2.037345      2.015751      1.619298
  C      -8.924091      9.166829      3.468395
  C      -8.526340      7.875848      2.812952
  O      -9.119263      7.493559      1.781427
  C      -7.466758      7.045822      3.405105
  C      -6.761396      7.451357      4.550801
  C      -5.816040      6.637742      5.165255
  O      -5.136305      7.058118      6.267591
  C      -5.552189      5.345809      4.624719
  C      -4.635724      4.384361      5.307005
  O      -4.281655      4.528645      6.469856
  C      -4.149949      3.177028      4.489047
  C      -6.227508      4.955094      3.461322
  C      -7.177845      5.771939      2.842109
  O      -7.825451      5.307741      1.755292
  C     -10.564340      5.076235      4.336333
  C      -9.715469      5.597550      5.475874
  O      -9.845159      6.768100      5.833565
  C      -8.759272      4.692904      6.194024
  C      -8.221001      5.200398      7.384976
  C      -7.375499      4.451773      8.201863
  O      -6.893620      5.014268      9.324057
  C      -7.065811      3.104277      7.832826
  C      -6.249855      2.289663      8.740417
  O      -5.779840      2.787642      9.788404
  C      -5.926412      0.820564      8.454775
  C      -7.574903      2.609748      6.620686
  C      -8.385134      3.380603      5.791040
  O      -8.753314      2.776245      4.619819
  H      -3.126729      4.347534      1.424437
  H      -3.693664      5.060484     -0.136757
  H      -2.426068      3.790363     -0.088844
  H      -6.446644      1.490724      0.616400
  H      -6.700943     -1.481789      2.565502
  H      -3.898978     -2.978701      4.989818
  H      -2.702076     -2.414889      3.807103
  H      -2.448710     -0.156468      3.038986
  H      -1.367086      1.517439      2.121089
  H      -9.307625      8.955664      4.478937
  H      -8.064274      9.844710      3.572180
  H      -9.703256      9.649986      2.869768
  H      -6.978735      8.424611      4.995158
  H      -5.449605      7.954099      6.492029
  H      -5.014746      2.645575      4.069146
  H      -3.568563      3.565079      3.628955
  H      -6.065367      3.970389      3.026007
  H      -8.447060      6.064553      1.489027
  H      -9.965985      4.992264      3.410482
  H     -11.002636      4.092608      4.559736
  H     -11.360921      5.801076      4.134491
  H      -8.491171      6.213058      7.684517
  H      -6.324666      4.291560      9.747148
  H      -6.621556      0.379912      7.734810
  H      -6.026536      0.287397      9.417937
  H      -7.300730      1.617677      6.260507
  H      -9.138094      3.425311      4.005747
  N      -5.591809      0.437197      5.297696
93
Coordinates from ORCA-job orca E -6660.001519055684
  N      -3.061741     -1.055568      5.372479
  Mo     -4.086711      0.545118      6.005701
  N      -4.562734      0.702910      7.934635
  C      -3.531761      1.015060      8.927602
  C      -2.176451      0.460305      8.502214
  N      -1.892378      0.804521      7.102882
  C      -1.015861     -0.147902      6.412068
  C      -1.789940     -1.401153      6.011070
  C      -1.550259      2.215788      6.876041
  C      -2.028044      2.662495      5.497810
  N      -3.405914      2.235568      5.251346
  H      -1.162228     -1.983476      5.311452
  H      -1.955929     -2.056254      6.888770
  H      -0.651584      0.345260      5.499400
  H      -0.131769     -0.415476      7.022956
  H      -1.953143      3.760293      5.451866
  H      -1.363672      2.266171      4.702681
  H      -2.079677      2.815537      7.628475
  H      -0.464840      2.397660      6.995805
  H      -3.805328      0.575288      9.903219
  H      -3.470669      2.105548      9.095935
  H      -2.202679     -0.637201      8.572603
  H      -1.383225      0.820608      9.185402
  C      -3.369440      4.105211      0.348620
  C      -4.432881      3.045921      0.206477
  O      -5.377186      3.216211     -0.559253
  C      -4.368846      1.786767      1.031987
  C      -5.555022      1.052626      1.125551
  C      -5.655260     -0.110446      1.892971
  O      -6.833074     -0.753885      1.947128
  C      -4.514512     -0.560425      2.617838
  C      -4.651450     -1.704957      3.526438
  O      -5.685205     -2.399597      3.527713
  C      -3.520767     -2.101033      4.467218
  C      -3.312307      0.156348      2.489435
  C      -3.222448      1.307180      1.717783
  O      -2.035447      1.995368      1.622012
  C      -8.899631      9.220967      3.551406
  C      -8.511941      7.934711      2.880413
  O      -9.108848      7.569257      1.845062
  C      -7.458407      7.088852      3.461106
  C      -6.753457      7.470490      4.615292
  C      -5.813233      6.640398      5.216022
  O      -5.135756      7.034799      6.329407
  C      -5.553600      5.358191      4.650463
  C      -4.640033      4.379242      5.312438
  O      -4.262588      4.511956      6.469263
  C      -4.190604      3.166561      4.480513
  C      -6.229487      4.991357      3.480049
  C      -7.175925      5.823866      2.876078
  O      -7.825327      5.384024      1.780264
  C     -10.564841      5.058412      4.296580
  C      -9.727684      5.583640      5.442844
  O      -9.868971      6.752818      5.801087
  C      -8.769508      4.686393      6.166330
  C      -8.245372      5.196351      7.362569
  C      -7.398159      4.454560      8.183397
  O      -6.928873      5.019554      9.309932
  C      -7.073988      3.110512      7.814640
  C      -6.261155      2.300834      8.729910
  O      -5.802180      2.802491      9.780635
  C      -5.928659      0.832690      8.449223
  C      -7.568239      2.613485      6.597560
  C      -8.379202      3.378944      5.763047
  O      -8.731300      2.774834      4.586871
  H      -3.142099      4.315491      1.402967
  H      -3.704625      5.010610     -0.169097
  H      -2.431159      3.748318     -0.101945
  H      -6.429867      1.417523      0.586451
  H      -6.670025     -1.545509      2.552423
  H      -3.874184     -2.994784      5.011956
  H      -2.672785     -2.435422      3.831973
  H      -2.433951     -0.174242      3.047440
  H      -1.365143      1.507506      2.133891
  H      -9.290685      8.998474      4.556574
  H      -8.034190      9.889167      3.669216
  H      -9.671486      9.719760      2.956196
  H      -6.967620      8.436247      5.077158
  H      -5.451662      7.924165      6.575625
  H      -5.075624      2.643739      4.091809
  H      -3.632625      3.544739      3.601238
  H      -6.068963      4.015075      3.025921
  H      -8.445402      6.148552      1.531109
  H      -9.959282      4.984648      3.374297
  H     -10.996690      4.070260      4.512820
  H     -11.366724      5.776870      4.093028
  H      -8.528232      6.205374      7.662691
  H      -6.357578      4.300911      9.736287
  H      -6.622837      0.383470      7.733433
  H      -6.022075      0.303338      9.415091
  H      -7.285108      1.623126      6.238909
  H      -9.132530      3.419029      3.978167
  N      -5.598959      0.403370      5.298783
93
Coordinates from ORCA-job orca E -6660.001588459201
  N      -3.050228     -1.060365      5.376937
  Mo     -4.094034      0.533507      5.999758
  N      -4.566039      0.718338      7.926815
  C      -3.534706      1.053693      8.912279
  C      -2.176821      0.501966      8.492405
  N      -1.897626      0.826582      7.087527
  C      -1.013658     -0.130391      6.412300
  C      -1.780828     -1.392647      6.027178
  C      -1.567125      2.236751      6.835107
  C      -2.053975      2.652266      5.450712
  N      -3.435896      2.224020      5.226153
  H      -1.147973     -1.984756      5.340768
  H      -1.949297     -2.032965      6.915245
  H      -0.648105      0.351103      5.493861
  H      -0.130759     -0.384842      7.030555
  H      -1.974790      3.748212      5.376795
  H      -1.397845      2.233114      4.660771
  H      -2.098554      2.847543      7.577268
  H      -0.482241      2.427935      6.946412
  H      -3.802830      0.628017      9.895305
  H      -3.479556      2.146985      9.061839
  H      -2.196296     -0.594469      8.578456
  H      -1.384635      0.877311      9.168710
  C      -3.357421      4.053699      0.317445
  C      -4.420087      2.992597      0.182418
  O      -5.365336      3.156377     -0.583584
  C      -4.352394      1.737519      1.014018
  C      -5.535043      0.997107      1.106258
  C      -5.632316     -0.161514      1.880421
  O      -6.806797     -0.811355      1.933602
  C      -4.492236     -0.600295      2.613224
  C      -4.626813     -1.737637      3.530363
  O      -5.655283     -2.440425      3.530716
  C      -3.498818     -2.117402      4.480152
  C      -3.292988      0.121472      2.484403
  C      -3.206117      1.268175      1.706225
  O      -2.022779      1.962746      1.610019
  C      -8.880862      9.272246      3.613941
  C      -8.499833      7.989183      2.932910
  O      -9.098504      7.636930      1.893848
  C      -7.454925      7.129155      3.508447
  C      -6.754709      7.489623      4.672313
  C      -5.821632      6.644720      5.264822
  O      -5.153062      7.014977      6.391558
  C      -5.560897      5.372701      4.676678
  C      -4.649603      4.378679      5.320595
  O      -4.249400      4.500711      6.470859
  C      -4.237595      3.158451      4.478022
  C      -6.232826      5.027672      3.497691
  C      -7.175510      5.872255      2.905298
  O      -7.824692      5.451144      1.802001
  C     -10.560939      5.053674      4.269696
  C      -9.737471      5.576776      5.426752
  O      -9.890333      6.742613      5.790989
  C      -8.779611      4.682545      6.154021
  C      -8.270064      5.190870      7.357111
  C      -7.421874      4.453252      8.180165
  O      -6.965463      5.017537      9.312466
  C      -7.083391      3.113817      7.807663
  C      -6.273568      2.306120      8.727532
  O      -5.823948      2.808069      9.781863
  C      -5.930933      0.840761      8.445723
  C      -7.561927      2.618531      6.583731
  C      -8.372965      3.381348      5.746449
  O      -8.705171      2.782310      4.562038
  H      -3.128598      4.270255      1.370071
  H      -3.694193      4.956153     -0.204396
  H      -2.419854      3.694338     -0.132831
  H      -6.408999      1.354445      0.560764
  H      -6.641640     -1.598386      2.543907
  H      -3.850454     -3.006974      5.033102
  H      -2.646229     -2.454162      3.852266
  H      -2.414085     -0.202869      3.045160
  H      -1.352820      1.484595      2.131363
  H      -9.285144      9.044222      4.612455
  H      -8.009648      9.929804      3.747621
  H      -9.642058      9.785062      3.017001
  H      -6.967520      8.448715      5.148700
  H      -5.475074      7.896417      6.657440
  H      -5.141964      2.644039      4.123529
  H      -3.706298      3.525505      3.578158
  H      -6.071358      4.059615      3.026592
  H      -8.444262      6.221286      1.566084
  H      -9.946667      4.989268      3.352320
  H     -10.990576      4.062357      4.476317
  H     -11.364850      5.769154      4.063476
  H      -8.564500      6.195791      7.659732
  H      -6.390305      4.302068      9.738987
  H      -6.624478      0.386120      7.732388
  H      -6.017202      0.311930      9.412648
  H      -7.269081      1.631322      6.223596
  H      -9.123870      3.422169      3.960364
  N      -5.607777      0.369498      5.300305
93
Coordinates from ORCA-job orca E -6660.001634931100
  N      -3.051379     -1.064835      5.382953
  Mo     -4.100554      0.530393      5.994184
  N      -4.565091      0.735685      7.920534
  C      -3.531639      1.088938      8.897765
  C      -2.173166      0.536843      8.480557
  N      -1.899817      0.843369      7.070477
  C      -1.015339     -0.120915      6.406157
  C      -1.782106     -1.388584      6.038220
  C      -1.573802      2.250962      6.797226
  C      -2.068714      2.643490      5.408834
  N      -3.454503      2.217438      5.203181
  H      -1.149307     -1.990768      5.360679
  H      -1.951148     -2.015820      6.935476
  H      -0.651332      0.348775      5.481038
  H      -0.131432     -0.366062      7.026693
  H      -1.983576      3.737043      5.311650
  H      -1.420785      2.203589      4.623799
  H      -2.104052      2.871441      7.531986
  H      -0.488730      2.445768      6.900401
  H      -3.794724      0.675341      9.887263
  H      -3.479798      2.184428      9.031842
  H      -2.188197     -0.558428      8.580957
  H      -1.380258      0.924277      9.149136
  C      -3.311227      4.002025      0.278809
  C      -4.390125      2.954921      0.164297
  O      -5.340144      3.124672     -0.594366
  C      -4.329908      1.704921      1.004508
  C      -5.516366      0.971193      1.099780
  C      -5.619285     -0.183179      1.879800
  O      -6.795991     -0.828633      1.934261
  C      -4.482207     -0.622288      2.616750
  C      -4.622867     -1.753931      3.539588
  O      -5.652903     -2.454558      3.539895
  C      -3.498424     -2.129855      4.495267
  C      -3.279199      0.092693      2.485261
  C      -3.186145      1.233978      1.700064
  O      -1.999320      1.921644      1.598216
  C      -8.891273      9.291830      3.675217
  C      -8.502418      8.021314      2.975821
  O      -9.091897      7.686340      1.925657
  C      -7.460485      7.153156      3.544473
  C      -6.772105      7.492402      4.721468
  C      -5.840358      6.639380      5.305000
  O      -5.187253      6.988347      6.447137
  C      -5.566735      5.381857      4.691676
  C      -4.654879      4.378457      5.319764
  O      -4.233647      4.494407      6.463164
  C      -4.269422      3.152666      4.470960
  C      -6.227773      5.058665      3.499969
  C      -7.170504      5.910006      2.918070
  O      -7.809017      5.508314      1.801416
  C     -10.554426      5.053014      4.249283
  C      -9.749016      5.573784      5.419950
  O      -9.918834      6.734116      5.794056
  C      -8.788567      4.683276      6.148840
  C      -8.291581      5.189185      7.358147
  C      -7.442033      4.454649      8.182613
  O      -6.996431      5.016926      9.320204
  C      -7.090674      3.119903      7.805712
  C      -6.279289      2.315608      8.726830
  O      -5.836523      2.818778      9.783534
  C      -5.928365      0.852431      8.444381
  C      -7.557618      2.626500      6.576557
  C      -8.368216      3.387704      5.737195
  O      -8.685700      2.792751      4.546800
  H      -3.070730      4.224586      1.327704
  H      -3.642185      4.905221     -0.245570
  H      -2.382099      3.627769     -0.176252
  H      -6.388259      1.329490      0.551664
  H      -6.634636     -1.613316      2.548623
  H      -3.853956     -3.013584      5.055016
  H      -2.645251     -2.473622      3.872111
  H      -2.402317     -0.233845      3.047759
  H      -1.332250      1.445657      2.125047
  H      -9.308194      9.047964      4.664716
  H      -8.020944      9.945778      3.830717
  H      -9.645247      9.815516      3.078466
  H      -6.993256      8.440454      5.215719
  H      -5.522037      7.859099      6.732181
  H      -5.185962      2.642116      4.142557
  H      -3.759201      3.512423      3.556041
  H      -6.055904      4.102489      3.008764
  H      -8.430318      6.280516      1.576273
  H      -9.928196      4.994696      3.339669
  H     -10.983129      4.059293      4.446740
  H     -11.358728      5.765871      4.035698
  H      -8.596578      6.190045      7.663713
  H      -6.416984      4.303979      9.745690
  H      -6.622140      0.393794      7.733751
  H      -6.008758      0.324551      9.412340
  H      -7.255324      1.642848      6.213984
  H      -9.111462      3.430640      3.947930
  N      -5.616817      0.354212      5.303054
93
Coordinates from ORCA-job orca E -6660.001563887880
  N      -3.065540     -1.055710      5.368012
  Mo     -4.102807      0.544867      5.989410
  N      -4.559779      0.738990      7.918793
  C      -3.521533      1.062416      8.901281
  C      -2.169089      0.507959      8.469689
  N      -1.898120      0.836062      7.064405
  C      -1.018566     -0.121044      6.383809
  C      -1.789082     -1.384270      6.007449
  C      -1.570366      2.247260      6.810458
  C      -2.058263      2.653075      5.422518
  N      -3.444521      2.233841      5.208706
  H      -1.163112     -1.979580      5.317617
  H      -1.949827     -2.021418      6.899594
  H      -0.660191      0.358813      5.461700
  H      -0.130836     -0.372903      6.996231
  H      -1.966961      3.746428      5.328208
  H      -1.409199      2.209829      4.640766
  H      -2.106621      2.858305      7.548453
  H      -0.485746      2.441032      6.921212
  H      -3.787210      0.626711      9.880610
  H      -3.461413      2.153766      9.061635
  H      -2.192166     -0.588732      8.548364
  H      -1.371423      0.878308      9.142345
  C      -3.202133      3.974409      0.263368
  C      -4.308988      2.956367      0.149671
  O      -5.250513      3.145623     -0.614161
  C      -4.283159      1.708374      0.995480
  C      -5.492123      1.015611      1.104466
  C      -5.621017     -0.135227      1.887915
  O      -6.814402     -0.746799      1.954618
  C      -4.490688     -0.605354      2.614933
  C      -4.655980     -1.728263      3.543230
  O      -5.703532     -2.402865      3.553454
  C      -3.533086     -2.123008      4.493974
  C      -3.265450      0.068876      2.468552
  C      -3.145895      1.203151      1.678165
  O      -1.940565      1.853178      1.551956
  C      -8.939600      9.263706      3.631284
  C      -8.537156      7.990054      2.946294
  O      -9.122733      7.640062      1.898128
  C      -7.493559      7.133090      3.527132
  C      -6.811472      7.483295      4.704644
  C      -5.873793      6.641162      5.295157
  O      -5.230820      6.999062      6.439682
  C      -5.581065      5.386044      4.685721
  C      -4.655966      4.396050      5.317288
  O      -4.234718      4.520470      6.459457
  C      -4.255494      3.170541      4.474000
  C      -6.238334      5.051695      3.494549
  C      -7.190716      5.889100      2.908405
  O      -7.825754      5.471421      1.795753
  C     -10.571232      5.071651      4.295558
  C      -9.760358      5.590141      5.463747
  O      -9.928294      6.748167      5.843547
  C      -8.797450      4.695197      6.186397
  C      -8.295989      5.197070      7.395337
  C      -7.442987      4.460165      8.214524
  O      -6.992701      5.018893      9.351623
  C      -7.092159      3.127433      7.830558
  C      -6.270623      2.322638      8.740582
  O      -5.816971      2.822952      9.794494
  C      -5.920340      0.862517      8.446210
  C      -7.565868      2.637259      6.602704
  C      -8.379667      3.400699      5.768978
  O      -8.696503      2.809269      4.576820
  H      -2.947262      4.174027      1.313632
  H      -3.524354      4.896565     -0.233273
  H      -2.285630      3.593544     -0.209759
  H      -6.359873      1.399291      0.567183
  H      -6.669446     -1.535125      2.568853
  H      -3.901933     -2.994311      5.064434
  H      -2.691757     -2.486809      3.866419
  H      -2.394208     -0.287332      3.021219
  H      -1.279948      1.364109      2.074585
  H      -9.367185      9.034554      4.619533
  H      -8.071820      9.920779      3.789281
  H      -9.689346      9.778815      3.021686
  H      -7.040855      8.431783      5.194170
  H      -5.581409      7.862782      6.726646
  H      -5.165737      2.658726      4.132092
  H      -3.738293      3.536035      3.564159
  H      -6.058007      4.095776      3.005421
  H      -8.454507      6.235781      1.564056
  H      -9.949819      5.001950      3.383978
  H     -11.006810      4.082729      4.502196
  H     -11.370922      5.789168      4.079635
  H      -8.598457      6.198018      7.702944
  H      -6.405790      4.306269      9.769011
  H      -6.616960      0.413300      7.732261
  H      -6.002610      0.328654      9.411076
  H      -7.262371      1.656022      6.235247
  H      -9.131031      3.444518      3.981409
  N      -5.620892      0.388882      5.297590
93
Coordinates from ORCA-job orca E -6660.001679686886
  N      -3.065374     -1.067743      5.385402
  Mo     -4.103751      0.540386      5.981474
  N      -4.559940      0.756636      7.908399
  C      -3.523550      1.112975      8.881300
  C      -2.167252      0.556148      8.463289
  N      -1.897869      0.852765      7.050345
  C      -1.019792     -0.119571      6.389637
  C      -1.792389     -1.388089      6.036151
  C      -1.567857      2.257711      6.767709
  C      -2.063856      2.640632      5.375965
  N      -3.451932      2.220315      5.178381
  H      -1.165471     -1.997735      5.359730
  H      -1.958057     -2.007881      6.939324
  H      -0.659808      0.341459      5.458656
  H      -0.132808     -0.361374      7.007067
  H      -1.971356      3.731911      5.263433
  H      -1.420305      2.184408      4.596782
  H      -2.097776      2.883317      7.498037
  H      -0.482332      2.450708      6.868872
  H      -3.785395      0.703037      9.872746
  H      -3.470280      2.208941      9.011389
  H      -2.183053     -0.538424      8.570230
  H      -1.371977      0.947594      9.126695
  C      -3.230526      3.959837      0.272776
  C      -4.333352      2.936678      0.169029
  O      -5.286747      3.128735     -0.579785
  C      -4.293634      1.684913      1.008682
  C      -5.494459      0.976941      1.111449
  C      -5.614885     -0.176415      1.891817
  O      -6.802263     -0.800719      1.951555
  C      -4.483466     -0.635210      2.624673
  C      -4.642591     -1.760094      3.553157
  O      -5.683982     -2.443471      3.558802
  C      -3.524058     -2.141959      4.514862
  C      -3.265763      0.053173      2.484527
  C      -3.154132      1.189826      1.696013
  O      -1.953617      1.850602      1.580989
  C      -8.930814      9.279533      3.730743
  C      -8.528279      8.025639      3.010848
  O      -9.108695      7.705376      1.950829
  C      -7.481585      7.156373      3.568767
  C      -6.802220      7.479378      4.755057
  C      -5.861906      6.627295      5.325967
  O      -5.220523      6.963312      6.477976
  C      -5.569157      5.385414      4.689761
  C      -4.647044      4.383575      5.302329
  O      -4.204863      4.501147      6.437907
  C      -4.271663      3.155160      4.451456
  C      -6.222841      5.078523      3.488784
  C      -7.173284      5.929126      2.918803
  O      -7.800331      5.541589      1.790818
  C     -10.559999      5.054177      4.239659
  C      -9.777416      5.573836      5.426093
  O      -9.974665      6.724091      5.816627
  C      -8.805860      4.690726      6.151169
  C      -8.316988      5.195582      7.364227
  C      -7.459577      4.466965      8.186405
  O      -7.019230      5.029752      9.325396
  C      -7.094822      3.137124      7.804257
  C      -6.275361      2.336586      8.720858
  O      -5.831325      2.840207      9.777248
  C      -5.921301      0.874875      8.435267
  C      -7.556088      2.644415      6.572636
  C      -8.370079      3.402135      5.733742
  O      -8.675161      2.809836      4.539065
  H      -2.975085      4.170623      1.320746
  H      -3.553698      4.874540     -0.236619
  H      -2.312735      3.575224     -0.195315
  H      -6.363829      1.352103      0.570762
  H      -6.652555     -1.588176      2.565947
  H      -3.891062     -3.013250      5.086233
  H      -2.675794     -2.504153      3.895732
  H      -2.394127     -0.290748      3.044397
  H      -1.292030      1.363743      2.104852
  H      -9.351896      9.018348      4.714111
  H      -8.064994      9.935637      3.902426
  H      -9.684751      9.808585      3.138543
  H      -7.036057      8.414600      5.267613
  H      -5.573496      7.820495      6.781605
  H      -5.190965      2.644425      4.130530
  H      -3.768866      3.514717      3.531459
  H      -6.037373      4.135113      2.977752
  H      -8.428292      6.310713      1.575819
  H      -9.921206      5.004266      3.338642
  H     -10.982350      4.055905      4.427981
  H     -11.367617      5.760616      4.017408
  H      -8.633829      6.191647      7.673513
  H      -6.428118      4.322167      9.745368
  H      -6.616984      0.418011      7.725374
  H      -6.000669      0.346638      9.403326
  H      -7.242396      1.665624      6.206361
  H      -9.099112      3.447302      3.938577
  N      -5.622841      0.368956      5.295741
93
Coordinates from ORCA-job orca E -6660.001682201258
  N      -3.060949     -1.064448      5.382890
  Mo     -4.106031      0.534570      5.991246
  N      -4.562579      0.739216      7.919859
  C      -3.525880      1.091190      8.893958
  C      -2.168459      0.541199      8.470415
  N      -1.901094      0.849264      7.059445
  C      -1.019079     -0.114085      6.390851
  C      -1.785455     -1.383706      6.028432
  C      -1.578172      2.257640      6.786310
  C      -2.076396      2.649048      5.398276
  N      -3.461461      2.220507      5.195695
  H      -1.156390     -1.983740      5.345379
  H      -1.945573     -2.012282      6.926471
  H      -0.661659      0.355618      5.463193
  H      -0.130662     -0.356758      7.005836
  H      -1.993035      3.742149      5.297610
  H      -1.429129      2.207444      4.613711
  H      -2.110250      2.875445      7.521842
  H      -0.493678      2.455612      6.888385
  H      -3.785176      0.674267      9.883239
  H      -3.475198      2.186400      9.031489
  H      -2.181542     -0.554202      8.569337
  H      -1.373454      0.929416      9.135998
  C      -3.246257      3.976972      0.266982
  C      -4.351087      2.955358      0.172553
  O      -5.312896      3.151314     -0.564794
  C      -4.304300      1.702154      1.009100
  C      -5.501880      0.988370      1.112624
  C      -5.617454     -0.166005      1.891283
  O      -6.802812     -0.794592      1.951182
  C      -4.483385     -0.622097      2.622048
  C      -4.636853     -1.751659      3.546186
  O      -5.674539     -2.440235      3.547874
  C      -3.516851     -2.134282      4.505390
  C      -3.269550      0.072756      2.482601
  C      -3.162714      1.211106      1.695255
  O      -1.964288      1.875996      1.581875
  C      -8.907527      9.291997      3.688251
  C      -8.517958      8.025451      2.982890
  O      -9.103884      7.696598      1.928789
  C      -7.474864      7.156218      3.547548
  C      -6.789194      7.489162      4.727531
  C      -5.854554      6.636280      5.306393
  O      -5.205353      6.981231      6.451708
  C      -5.575292      5.383556      4.685803
  C      -4.659916      4.382042      5.309127
  O      -4.226410      4.503581      6.447591
  C      -4.279520      3.152663      4.463153
  C      -6.234525      5.066309      3.491068
  C      -7.179022      5.918179      2.912841
  O      -7.814029      5.521509      1.792447
  C     -10.554117      5.048820      4.250685
  C      -9.759499      5.568926      5.428972
  O      -9.939801      6.725557      5.809200
  C      -8.795679      4.680618      6.157236
  C      -8.300181      5.187105      7.366957
  C      -7.447474      4.455057      8.190796
  O      -7.002595      5.017944      9.328356
  C      -7.092436      3.121538      7.812914
  C      -6.276037      2.319706      8.731270
  O      -5.833180      2.823844      9.787744
  C      -5.923947      0.856701      8.448056
  C      -7.559984      2.626909      6.584387
  C      -8.371983      3.386211      5.745011
  O      -8.687076      2.790132      4.554779
  H      -2.983557      4.193260      1.311966
  H      -3.567183      4.888196     -0.249824
  H      -2.332734      3.584359     -0.203574
  H      -6.372830      1.361230      0.572801
  H      -6.649670     -1.583016      2.562920
  H      -3.880656     -3.010618      5.071016
  H      -2.666743     -2.490023      3.884984
  H      -2.395741     -0.267199      3.041671
  H      -1.300888      1.388566      2.102932
  H      -9.322608      9.044960      4.677818
  H      -8.037153      9.945692      3.845085
  H      -9.662437      9.817714      3.094427
  H      -7.014298      8.432461      5.229228
  H      -5.547983      7.846422      6.744416
  H      -5.196611      2.640547      4.138723
  H      -3.772509      3.510593      3.545281
  H      -6.059512      4.114059      2.992960
  H      -8.436603      6.293019      1.570337
  H      -9.921983      4.991902      3.345185
  H     -10.981961      4.054065      4.445212
  H     -11.358680      5.759672      4.031466
  H      -8.608602      6.186827      7.673001
  H      -6.420261      4.306450      9.752899
  H      -6.620151      0.398638      7.739630
  H      -6.001824      0.329171      9.416463
  H      -7.255455      1.643880      6.222101
  H      -9.113819      3.426486      3.955119
  N      -5.624799      0.360302      5.305374
93
Coordinates from ORCA-job orca E -6660.001695059996
  N      -3.065037     -1.066210      5.385131
  Mo     -4.105568      0.539551      5.983864
  N      -4.560998      0.753862      7.911517
  C      -3.523798      1.109176      8.883857
  C      -2.167393      0.554369      8.463415
  N      -1.899288      0.853808      7.050741
  C      -1.020180     -0.115998      6.387750
  C      -1.790452     -1.385363      6.032701
  C      -1.571891      2.259645      6.769569
  C      -2.069378      2.643791      5.378993
  N      -3.456829      2.220777      5.181219
  H      -1.163295     -1.991505      5.353259
  H      -1.952704     -2.008095      6.934466
  H      -0.661348      0.347282      5.457393
  H      -0.132449     -0.357649      7.004175
  H      -1.980011      3.735521      5.269374
  H      -1.425192      2.192156      4.597618
  H      -2.102438      2.883340      7.501189
  H      -0.486727      2.454810      6.870380
  H      -3.784002      0.697640      9.875091
  H      -3.471232      2.204928      9.015786
  H      -2.182543     -0.540412      8.568319
  H      -1.371736      0.944981      9.126810
  C      -3.220315      3.955258      0.264705
  C      -4.330024      2.938954      0.169319
  O      -5.289664      3.138854     -0.569744
  C      -4.290172      1.686011      1.006565
  C      -5.491998      0.979791      1.111839
  C      -5.613649     -0.172995      1.892161
  O      -6.802293     -0.795163      1.953282
  C      -4.482019     -0.633753      2.623633
  C      -4.642135     -1.758583      3.552369
  O      -5.683133     -2.442111      3.556244
  C      -3.525083     -2.140619      4.515396
  C      -3.263780      0.052873      2.481590
  C      -3.150702      1.188904      1.691972
  O      -1.948499      1.846327      1.575605
  C      -8.926140      9.285480      3.729137
  C      -8.526922      8.029185      3.011231
  O      -9.109041      7.707339      1.952800
  C      -7.480244      7.159960      3.569345
  C      -6.798311      7.484545      4.753728
  C      -5.858801      6.631611      5.324841
  O      -5.214564      6.968448      6.475219
  C      -5.570660      5.387167      4.691491
  C      -4.650391      4.384604      5.305307
  O      -4.208889      4.502700      6.441158
  C      -4.276193      3.156239      4.454370
  C      -6.227080      5.078351      3.492904
  C      -7.175989      5.930285      2.922249
  O      -7.806533      5.541643      1.796549
  C     -10.564437      5.047562      4.240935
  C      -9.777844      5.569014      5.423908
  O      -9.970425      6.721668      5.810110
  C      -8.807193      4.686090      6.149892
  C      -8.315554      5.193455      7.360807
  C      -7.457728      4.465984      8.183352
  O      -7.015157      5.030911      9.320692
  C      -7.095213      3.134742      7.804051
  C      -6.276128      2.335301      8.722197
  O      -5.832436      2.841197      9.777467
  C      -5.922053      0.872639      8.439791
  C      -7.558879      2.639487      6.574339
  C      -8.373811      3.395739      5.734993
  O      -8.681898      2.800457      4.542582
  H      -2.955856      4.167560      1.310084
  H      -3.538433      4.869557     -0.248440
  H      -2.308786      3.560735     -0.207981
  H      -6.361408      1.356895      0.572509
  H      -6.653313     -1.583453      2.566162
  H      -3.893905     -3.010902      5.087083
  H      -2.676287     -2.505084      3.898262
  H      -2.391861     -0.291617      3.040780
  H      -1.287372      1.356596      2.097370
  H      -9.343146      9.025473      4.714609
  H      -8.059915      9.942216      3.896085
  H      -9.682167      9.813359      3.138643
  H      -7.029827      8.421031      5.265228
  H      -5.566055      7.826414      6.778402
  H      -5.195980      2.646765      4.133253
  H      -3.772810      3.515238      3.534758
  H      -6.045491      4.132664      2.984617
  H      -8.433792      6.311463      1.581727
  H      -9.928565      4.996522      3.337802
  H     -10.986899      4.049775      4.431741
  H     -11.372576      5.753900      4.020246
  H      -8.630903      6.190511      7.668458
  H      -6.426245      4.323287      9.742952
  H      -6.618454      0.413827      7.731928
  H      -5.999891      0.346213      9.408901
  H      -7.248215      1.658770      6.210790
  H      -9.109533      3.435794      3.942433
  N      -5.625308      0.366916      5.299736
93
Coordinates from ORCA-job orca E -6660.001697809993
  N      -3.067221     -1.066497      5.385052
  Mo     -4.105437      0.541572      5.981731
  N      -4.559981      0.756558      7.909550
  C      -3.522291      1.110684      8.881725
  C      -2.166416      0.554998      8.460684
  N      -1.898562      0.854140      7.047928
  C      -1.020684     -0.116610      6.384816
  C      -1.791873     -1.385745      6.031022
  C      -1.569834      2.259596      6.766544
  C      -2.067165      2.643996      5.375892
  N      -3.454989      2.222024      5.178475
  H      -1.165799     -1.992044      5.350646
  H      -1.953105     -2.008578      6.932950
  H      -0.662252      0.346029      5.453986
  H      -0.132556     -0.358504      7.000586
  H      -1.977025      3.735607      5.265984
  H      -1.423577      2.191744      4.594402
  H      -2.100062      2.883692      7.498012
  H      -0.484530      2.453912      6.867431
  H      -3.782498      0.698602      9.872771
  H      -3.469127      2.206363      9.014391
  H      -2.182345     -0.539778      8.565476
  H      -1.370243      0.945136      9.123698
  C      -3.211597      3.950156      0.265722
  C      -4.324041      2.936707      0.171247
  O      -5.283709      3.139239     -0.567050
  C      -4.286658      1.683320      1.007925
  C      -5.489995      0.979662      1.113159
  C      -5.614023     -0.173130      1.893217
  O      -6.803883     -0.793012      1.954099
  C      -4.483480     -0.635985      2.624955
  C      -4.646058     -1.759905      3.554473
  O      -5.688315     -2.441416      3.558793
  C      -3.529930     -2.142347      4.518469
  C      -3.263733      0.047868      2.482774
  C      -3.148150      1.183610      1.693138
  O      -1.944421      1.838108      1.576516
  C      -8.932138      9.283408      3.735644
  C      -8.531509      8.028646      3.015969
  O      -9.112267      7.708298      1.956328
  C      -7.484137      7.159579      3.573240
  C      -6.804394      7.482032      4.759408
  C      -5.863080      6.629934      5.328919
  O      -5.221615      6.965148      6.481217
  C      -5.570233      5.388414      4.691731
  C      -4.646371      4.387426      5.302518
  O      -4.199269      4.507671      6.436033
  C      -4.273976      3.158205      4.451811
  C      -6.225002      5.081691      3.491626
  C      -7.175814      5.932619      2.922697
  O      -7.803386      5.545788      1.794739
  C     -10.564614      5.046772      4.238554
  C      -9.781642      5.568699      5.423639
  O      -9.978785      6.719825      5.811953
  C      -8.809351      4.687405      6.149386
  C      -8.318671      5.195006      7.360645
  C      -7.459236      4.468890      8.182696
  O      -7.016827      5.034382      9.319788
  C      -7.094809      3.138283      7.802987
  C      -6.274035      2.339666      8.720343
  O      -5.829559      2.845857      9.775147
  C      -5.920656      0.876834      8.438121
  C      -7.558192      2.642613      6.573374
  C      -8.373726      3.398069      5.733937
  O      -8.680250      2.802829      4.541122
  H      -2.946822      4.162340      1.311029
  H      -3.527658      4.865062     -0.247635
  H      -2.300917      3.553465     -0.206698
  H      -6.358842      1.358663      0.574246
  H      -6.656687     -1.581451      2.567143
  H      -3.900621     -3.010271      5.092526
  H      -2.682090     -2.510366      3.902160
  H      -2.392776     -0.298335      3.042389
  H      -1.284540      1.347339      2.098822
  H      -9.348358      9.021953      4.721015
  H      -8.066539      9.940892      3.902990
  H      -9.688951      9.811200      3.146063
  H      -7.038914      8.416121      5.273938
  H      -5.577494      7.820177      6.787559
  H      -5.193955      2.649393      4.130295
  H      -3.770030      3.517007      3.532216
  H      -6.040172      4.138550      2.979779
  H      -8.432489      6.314420      1.581209
  H      -9.926929      4.996365      3.336745
  H     -10.985936      4.048331      4.428562
  H     -11.373337      5.751901      4.016135
  H      -8.635899      6.191339      7.668701
  H      -6.426417      4.327631      9.741365
  H      -6.617799      0.418394      7.730687
  H      -5.998648      0.350904      9.407476
  H      -7.245943      1.662495      6.209514
  H      -9.105926      3.438469      3.939824
  N      -5.625658      0.370632      5.298327
93
Coordinates from ORCA-job orca E -6660.001700761555
  N      -3.067788     -1.066603      5.386262
  Mo     -4.104802      0.543500      5.979560
  N      -4.559265      0.761339      7.907192
  C      -3.521235      1.116081      8.878746
  C      -2.165701      0.559144      8.458216
  N      -1.897615      0.856212      7.045051
  C      -1.020399     -0.116094      6.383377
  C      -1.792041     -1.385426      6.031427
  C      -1.567799      2.260983      6.761445
  C      -2.065116      2.643563      5.370283
  N      -3.453600      2.222622      5.174162
  H      -1.166596     -1.992141      5.350807
  H      -1.952491     -2.007764      6.933836
  H      -0.661643      0.345031      5.451936
  H      -0.132348     -0.357647      6.999420
  H      -1.974020      3.734909      5.258684
  H      -1.422399      2.189775      4.588992
  H      -2.097657      2.886631      7.491874
  H      -0.482354      2.454720      6.862020
  H      -3.781405      0.705223      9.870319
  H      -3.467558      2.211880      9.010213
  H      -2.182421     -0.535493      8.564326
  H      -1.369231      0.949648      9.120652
  C      -3.202436      3.940025      0.261051
  C      -4.319199      2.930939      0.171104
  O      -5.281101      3.137439     -0.563276
  C      -4.283295      1.677514      1.007555
  C      -5.488326      0.977030      1.115399
  C      -5.614174     -0.175025      1.896074
  O      -6.805590     -0.791780      1.959036
  C      -4.483785     -0.640179      2.626589
  C      -4.648264     -1.762349      3.558046
  O      -5.691645     -2.441974      3.563525
  C      -3.533166     -2.144309      4.523359
  C      -3.262472      0.040117      2.481614
  C      -3.144900      1.174854      1.690729
  O      -1.939198      1.825141      1.571251
  C      -8.936734      9.282891      3.751789
  C      -8.532966      8.032119      3.027020
  O      -9.110920      7.715671      1.964731
  C      -7.485251      7.162172      3.582469
  C      -6.808835      7.479849      4.771747
  C      -5.866295      6.627187      5.338514
  O      -5.228870      6.957677      6.494366
  C      -5.568587      5.390010      4.694969
  C      -4.641894      4.389083      5.301134
  O      -4.189809      4.508945      6.432739
  C      -4.272805      3.159895      4.448952
  C      -6.220668      5.087943      3.492203
  C      -7.172656      5.939415      2.926104
  O      -7.797031      5.557212      1.794798
  C     -10.567976      5.043519      4.231930
  C      -9.789462      5.566257      5.419519
  O      -9.992255      6.715841      5.809731
  C      -8.814415      4.687825      6.144933
  C      -8.325402      5.196379      7.356521
  C      -7.463388      4.472905      8.178131
  O      -7.021861      5.039858      9.314940
  C      -7.095564      3.143195      7.798403
  C      -6.273670      2.346110      8.716239
  O      -5.829162      2.853928      9.770180
  C      -5.919777      0.882940      8.435902
  C      -7.557290      2.646611      6.568602
  C      -8.374412      3.400139      5.728909
  O      -8.678461      2.804322      4.535799
  H      -2.932788      4.151882      1.305139
  H      -3.516192      4.855562     -0.252555
  H      -2.295248      3.538826     -0.214399
  H      -6.357144      1.358207      0.577964
  H      -6.659667     -1.580122      2.572204
  H      -3.906065     -3.009377      5.100295
  H      -2.686111     -2.516690      3.908600
  H      -2.391530     -0.307860      3.040141
  H      -1.279905      1.332330      2.092468
  H      -9.353103      9.015700      4.735595
  H      -8.072633      9.941425      3.922797
  H      -9.694107      9.811867      3.164011
  H      -7.046979      8.410209      5.291331
  H      -5.590111      7.808516      6.806121
  H      -5.193714      2.652318      4.128234
  H      -3.769341      3.518662      3.529034
  H      -6.032137      4.148394      2.975008
  H      -8.427863      6.325237      1.584426
  H      -9.928302      4.996811      3.331329
  H     -10.986046      4.043243      4.419477
  H     -11.378846      5.745983      4.008899
  H      -8.646013      6.191486      7.665071
  H      -6.428973      4.335072      9.736221
  H      -6.617232      0.423422      7.729450
  H      -5.997597      0.358562      9.406122
  H      -7.242603      1.667202      6.204851
  H      -9.104152      3.439220      3.933807
  N      -5.625602      0.372863      5.297368
93
Coordinates from ORCA-job orca E -6660.001696487970
  N      -3.067587     -1.066984      5.386070
  Mo     -4.103518      0.543909      5.979103
  N      -4.558510      0.762104      7.906686
  C      -3.520290      1.115705      8.878438
  C      -2.165231      0.557538      8.457980
  N      -1.896468      0.854700      7.044966
  C      -1.019722     -0.118035      6.383335
  C      -1.791890     -1.386828      6.030589
  C      -1.565518      2.259219      6.761565
  C      -2.062025      2.642366      5.370354
  N      -3.450790      2.222363      5.173672
  H      -1.166762     -1.992987      5.349154
  H      -1.952203     -2.010076      6.932398
  H      -0.660266      0.343176      5.452204
  H      -0.132057     -0.360406      6.999618
  H      -1.970353      3.733729      5.259421
  H      -1.419453      2.188751      4.588841
  H      -2.095091      2.885323      7.491817
  H      -0.479963      2.452096      6.862559
  H      -3.780885      0.704821      9.869900
  H      -3.465644      2.211425      9.010202
  H      -2.183225     -0.537125      8.563709
  H      -1.368467      0.946910      9.120736
  C      -3.206045      3.944984      0.266806
  C      -4.323518      2.936625      0.177704
  O      -5.286641      3.144570     -0.554709
  C      -4.286456      1.681937      1.012143
  C      -5.490827      0.979985      1.118680
  C      -5.615917     -0.173230      1.897627
  O      -6.806818     -0.791224      1.959124
  C      -4.485369     -0.638275      2.628056
  C      -4.649238     -1.761699      3.558152
  O      -5.691979     -2.442276      3.562256
  C      -3.534193     -2.144211      4.523223
  C      -3.264818      0.043603      2.484600
  C      -3.147917      1.179476      1.695131
  O      -1.942732      1.831041      1.577388
  C      -8.932868      9.281869      3.748297
  C      -8.528769      8.031168      3.023524
  O      -9.107052      7.714103      1.961629
  C      -7.480569      7.161797      3.579015
  C      -6.804310      7.480044      4.768237
  C      -5.861479      6.627836      5.335208
  O      -5.224500      6.958481      6.491275
  C      -5.563214      5.390745      4.691822
  C      -4.635568      4.390632      5.297862
  O      -4.181681      4.512150      6.428557
  C      -4.268298      3.160057      4.447034
  C      -6.214993      5.088150      3.489070
  C      -7.167393      5.939109      2.922836
  O      -7.791531      5.556480      1.791527
  C     -10.575757      5.038388      4.234371
  C      -9.795813      5.562398      5.420460
  O      -9.997944      6.712586      5.809345
  C      -8.819842      4.684938      6.145664
  C      -8.329495      5.194778      7.356191
  C      -7.465614      4.472685      8.177012
  O      -7.022893      5.040850      9.312804
  C      -7.097105      3.143063      7.797669
  C      -6.273242      2.347304      8.714942
  O      -5.827954      2.856198      9.768007
  C      -5.919009      0.884014      8.435492
  C      -7.560414      2.645057      6.569079
  C      -8.379603      3.397173      5.730112
  O      -8.685159      2.800019      4.538076
  H      -2.934726      4.156287      1.310548
  H      -3.519489      4.860755     -0.246543
  H      -2.299854      3.542906     -0.209908
  H      -6.359736      1.361223      0.581425
  H      -6.660438     -1.580394      2.571018
  H      -3.907716     -3.008962      5.100247
  H      -2.687538     -2.517415      3.908397
  H      -2.393740     -0.303867      3.043279
  H      -1.283263      1.337683      2.097868
  H      -9.347914      9.014355      4.732584
  H      -8.069196      9.941259      3.918141
  H      -9.691331      9.810043      3.161214
  H      -7.042982      8.410278      5.287802
  H      -5.587084      7.808527      6.803644
  H      -5.189754      2.653647      4.126103
  H      -3.763587      3.517150      3.527169
  H      -6.025728      4.148753      2.971872
  H      -8.422585      6.324258      1.580937
  H      -9.937249      4.992123      3.332889
  H     -10.992715      4.037802      4.422691
  H     -11.387569      5.740067      4.012296
  H      -8.650412      6.189887      7.664445
  H      -6.428884      4.336937      9.733802
  H      -6.616525      0.423753      7.729578
  H      -5.996479      0.360355      9.406123
  H      -7.245677      1.665506      6.205758
  H      -9.112392      3.434015      3.936260
  N      -5.624439      0.374375      5.296888
93
Coordinates from ORCA-job orca E -6660.001691273024
  N      -3.066793     -1.065699      5.387875
  Mo     -4.103136      0.545107      5.980477
  N      -4.558407      0.763738      7.908242
  C      -3.519595      1.116996      8.879448
  C      -2.164882      0.558533      8.458188
  N      -1.896147      0.856158      7.045233
  C      -1.019009     -0.116015      6.383404
  C      -1.790011     -1.385215      6.029692
  C      -1.565553      2.260660      6.761446
  C      -2.062428      2.643733      5.370520
  N      -3.451499      2.223507      5.174477
  H      -1.164983     -1.988689      5.345711
  H      -1.947768     -2.010955      6.930224
  H      -0.659382      0.345855      5.452660
  H      -0.131370     -0.358392      6.999746
  H      -1.971415      3.735249      5.260739
  H      -1.420454      2.191543      4.587686
  H      -2.094996      2.887095      7.491546
  H      -0.480015      2.453714      6.862282
  H      -3.779503      0.705997      9.871060
  H      -3.464650      2.212676      9.011392
  H      -2.183717     -0.536202      8.563221
  H      -1.367667      0.946924      9.120997
  C      -3.210853      3.938235      0.257669
  C      -4.332398      2.933683      0.177874
  O      -5.300235      3.144459     -0.547654
  C      -4.292761      1.679247      1.012273
  C      -5.496355      0.975847      1.120631
  C      -5.620004     -0.176777      1.900215
  O      -6.810397     -0.795960      1.962396
  C      -4.488603     -0.640035      2.630689
  C      -4.651107     -1.762783      3.562025
  O      -5.692060     -2.445927      3.564917
  C      -3.535874     -2.143725      4.527276
  C      -3.269199      0.043286      2.485991
  C      -3.153459      1.178365      1.694866
  O      -1.948588      1.830390      1.576490
  C      -8.933519      9.284761      3.762947
  C      -8.533046      8.033007      3.037784
  O      -9.113623      7.716307      1.977137
  C      -7.484442      7.162815      3.591462
  C      -6.807220      7.479690      4.780488
  C      -5.862953      6.627277      5.344860
  O      -5.225823      6.955675      6.501517
  C      -5.563655      5.392102      4.698345
  C      -4.630959      4.393729      5.299326
  O      -4.168303      4.518265      6.426110
  C      -4.268589      3.162066      4.448254
  C      -6.216799      5.090606      3.496168
  C      -7.171223      5.941435      2.933003
  O      -7.796358      5.560471      1.801648
  C     -10.559162      5.035634      4.211463
  C      -9.787382      5.559247      5.403021
  O      -9.992393      6.709520      5.790539
  C      -8.815108      4.682653      6.133761
  C      -8.330578      5.193538      7.346261
  C      -7.468293      4.473481      8.170385
  O      -7.030268      5.043144      9.307444
  C      -7.096194      3.144290      7.793030
  C      -6.274072      2.350276      8.713558
  O      -5.829963      2.861773      9.765747
  C      -5.918746      0.886494      8.437472
  C      -7.554251      2.644830      6.563186
  C      -8.371417      3.395250      5.720653
  O      -8.671439      2.796783      4.527948
  H      -2.931665      4.151827      1.298786
  H      -3.522788      4.852987     -0.258312
  H      -2.309566      3.529748     -0.223228
  H      -6.365807      1.356299      0.583661
  H      -6.663108     -1.584756      2.574147
  H      -3.910332     -3.006734      5.106334
  H      -2.689984     -2.519844      3.913133
  H      -2.397299     -0.301940      3.044879
  H      -1.288625      1.336643      2.096055
  H      -9.344311      9.017496      4.749105
  H      -8.068975      9.944118      3.928383
  H      -9.694267      9.812841      3.178780
  H      -7.046346      8.408483      5.302413
  H      -5.592570      7.802208      6.818592
  H      -5.191422      2.657592      4.128426
  H      -3.763882      3.517623      3.527882
  H      -6.026108      4.152962      2.976278
  H      -8.428420      6.328031      1.593423
  H      -9.914883      4.994119      3.313757
  H     -10.974445      4.033346      4.394219
  H     -11.371696      5.735523      3.986405
  H      -8.654269      6.188275      7.652893
  H      -6.436703      4.340731      9.731122
  H      -6.616261      0.423971      7.733020
  H      -5.995510      0.365201      9.409433
  H      -7.237086      1.665287      6.201927
  H      -9.097248      3.429679      3.924111
  N      -5.624831      0.374918      5.300076
93
Coordinates from ORCA-job orca E -6660.001674613844
  N      -3.066106     -1.061200      5.385977
  Mo     -4.105596      0.546100      5.982852
  N      -4.562196      0.758128      7.910740
  C      -3.525010      1.110120      8.884193
  C      -2.168952      0.555361      8.462695
  N      -1.900017      0.857868      7.050922
  C      -1.020711     -0.110776      6.386866
  C      -1.789999     -1.380204      6.029991
  C      -1.572042      2.264045      6.772362
  C      -2.068317      2.650720      5.382009
  N      -3.455983      2.228283      5.182769
  H      -1.163235     -1.982914      5.346968
  H      -1.949269     -2.006593      6.929840
  H      -0.661753      0.353958      5.457291
  H      -0.132900     -0.352935      7.003005
  H      -1.978886      3.742636      5.274814
  H      -1.424310      2.200776      4.599534
  H      -2.103477      2.886739      7.504109
  H      -0.486966      2.458793      6.874835
  H      -3.785573      0.695655      9.874181
  H      -3.472027      2.205535      9.019382
  H      -2.185377     -0.539708      8.564522
  H      -1.373142      0.943591      9.127279
  C      -3.188123      3.916434      0.213777
  C      -4.307878      2.909717      0.134450
  O      -5.269829      3.112050     -0.600958
  C      -4.274235      1.663277      0.981604
  C      -5.479803      0.963970      1.092315
  C      -5.607767     -0.182071      1.881455
  O      -6.799449     -0.798241      1.946096
  C      -4.479124     -0.642046      2.618044
  C      -4.645291     -1.759001      3.555417
  O      -5.687485     -2.440571      3.560391
  C      -3.530666     -2.138668      4.522236
  C      -3.257481      0.037131      2.471045
  C      -3.137724      1.165763      1.671695
  O      -1.931734      1.815299      1.550896
  C      -8.943704      9.282892      3.744739
  C      -8.535255      8.033051      3.020876
  O      -9.104655      7.719569      1.953083
  C      -7.491188      7.162269      3.581951
  C      -6.824560      7.477235      4.777504
  C      -5.884174      6.624851      5.348248
  O      -5.256378      6.952438      6.510146
  C      -5.577627      5.391420      4.701817
  C      -4.648545      4.392801      5.308625
  O      -4.196425      4.514591      6.439992
  C      -4.274588      3.165144      4.456268
  C      -6.220342      5.091800      3.493371
  C      -7.170920      5.942512      2.923648
  O      -7.785431      5.562741      1.786117
  C     -10.565241      5.061345      4.249921
  C      -9.785851      5.578863      5.439219
  O      -9.986821      6.727440      5.833214
  C      -8.813027      4.696281      6.162345
  C      -8.324576      5.199188      7.376547
  C      -7.463566      4.471520      8.195444
  O      -7.022177      5.033082      9.334974
  C      -7.096238      3.143379      7.809977
  C      -6.274715      2.342110      8.724432
  O      -5.829902      2.845133      9.780560
  C      -5.922905      0.879592      8.438569
  C      -7.557935      2.652207      6.578066
  C      -8.374115      3.409952      5.741261
  O      -8.678052      2.819510      4.545479
  H      -2.917327      4.137740      1.255565
  H      -3.499726      4.827939     -0.308253
  H      -2.282233      3.508102     -0.258034
  H      -6.347110      1.341480      0.549870
  H      -6.655161     -1.581889      2.565732
  H      -3.903481     -3.003726      5.099298
  H      -2.683210     -2.510993      3.907982
  H      -2.387748     -0.306653      3.034076
  H      -1.274078      1.326423      2.077791
  H      -9.367146      9.014850      4.725204
  H      -8.080427      9.940740      3.922402
  H      -9.696772      9.813028      3.152468
  H      -7.068441      8.405422      5.298287
  H      -5.624213      7.799684      6.823946
  H      -5.193304      2.656488      4.131124
  H      -3.768333      3.526147      3.538724
  H      -6.024199      4.155429      2.973424
  H      -8.416379      6.330015      1.573326
  H      -9.925363      5.018814      3.349251
  H     -10.983656      4.060373      4.432760
  H     -11.375860      5.765138      4.030194
  H      -8.644331      6.193384      7.688925
  H      -6.429220      4.326360      9.752715
  H      -6.620376      0.423512      7.729864
  H      -6.002119      0.351996      9.406933
  H      -7.243521      1.674251      6.210193
  H      -9.102549      3.457490      3.945866
  N      -5.625824      0.374901      5.299516
93
Coordinates from ORCA-job orca E -6660.001678341886
  N      -3.066073     -1.070138      5.385841
  Mo     -4.103876      0.539784      5.978266
  N      -4.557056      0.760238      7.905681
  C      -3.518673      1.117631      8.875957
  C      -2.163184      0.560253      8.455969
  N      -1.896104      0.855016      7.042159
  C      -1.018668     -0.117960      6.381674
  C      -1.790343     -1.387934      6.031792
  C      -1.567293      2.259628      6.756270
  C      -2.065932      2.639757      5.364811
  N      -3.454586      2.218612      5.170695
  H      -1.164857     -1.996192      5.352620
  H      -1.951140     -2.008329      6.935487
  H      -0.660326      0.341779      5.449391
  H      -0.130434     -0.358205      6.997946
  H      -1.974448      3.730766      5.250579
  H      -1.423883      2.183550      4.584416
  H      -2.096956      2.886106      7.486101
  H      -0.481838      2.453988      6.855665
  H      -3.778332      0.709067      9.868571
  H      -3.465178      2.213741      9.004666
  H      -2.179354     -0.534191      8.564074
  H      -1.366563      0.952297      9.117329
  C      -3.216576      3.953152      0.286075
  C      -4.331292      2.942110      0.192514
  O      -5.295590      3.151141     -0.537885
  C      -4.292267      1.684911      1.023438
  C      -5.496864      0.984017      1.132471
  C      -5.619361     -0.171946      1.908078
  O      -6.810316     -0.789289      1.973014
  C      -4.486082     -0.640445      2.631801
  C      -4.646892     -1.766561      3.558942
  O      -5.691975     -2.443681      3.568638
  C      -3.530626     -2.148241      4.523118
  C      -3.265119      0.040238      2.485023
  C      -3.150906      1.178723      1.699205
  O      -1.945678      1.829401      1.576942
  C      -8.932843      9.284149      3.746896
  C      -8.523915      8.036614      3.019507
  O      -9.093162      7.726075      1.950718
  C      -7.480784      7.163511      3.578400
  C      -6.811624      7.475816      4.773195
  C      -5.872744      6.620471      5.341932
  O      -5.242183      6.945957      6.502933
  C      -5.571395      5.385976      4.694864
  C      -4.647950      4.382396      5.301958
  O      -4.199806      4.498698      6.435513
  C      -4.276081      3.155321      4.447528
  C      -6.216900      5.088964      3.487208
  C      -7.165160      5.943173      2.919040
  O      -7.783694      5.565593      1.782987
  C     -10.569291      5.035538      4.228458
  C      -9.785460      5.562771      5.410603
  O      -9.986068      6.713907      5.797184
  C      -8.808405      4.686401      6.135970
  C      -8.317818      5.197607      7.345792
  C      -7.455935      4.475224      8.168549
  O      -7.013162      5.044290      9.303749
  C      -7.089783      3.144233      7.791773
  C      -6.269233      2.348181      8.711604
  O      -5.824782      2.857502      9.764876
  C      -5.917246      0.884061      8.434182
  C      -7.552037      2.645453      6.562999
  C      -8.369201      3.397738      5.722233
  O      -8.674550      2.799591      4.530593
  H      -2.944703      4.158291      1.330962
  H      -3.534740      4.871900     -0.219080
  H      -2.309559      3.558317     -0.194824
  H      -6.367833      1.367689      0.600346
  H      -6.661490     -1.580701      2.581733
  H      -3.902263     -3.013817      5.100114
  H      -2.683985     -2.519358      3.907051
  H      -2.391897     -0.310953      3.037872
  H      -1.283914      1.334192      2.092694
  H      -9.359355      9.013132      4.725289
  H      -8.069347      9.940342      3.929586
  H      -9.683753      9.817166      3.154469
  H      -7.052267      8.404426      5.294746
  H      -5.605039      7.795592      6.816088
  H      -5.196321      2.646323      4.127093
  H      -3.774380      3.516452      3.527530
  H      -6.025710      4.151358      2.967533
  H      -8.413399      6.334523      1.572530
  H      -9.933043      4.984251      3.325733
  H     -10.987724      4.036582      4.422086
  H     -11.380256      5.737907      4.005475
  H      -8.637535      6.193635      7.652247
  H      -6.419464      4.340292      9.725435
  H      -6.615088      0.424308      7.728285
  H      -5.995885      0.361464      9.405337
  H      -7.238177      1.665063      6.201160
  H      -9.101605      3.433123      3.928038
  N      -5.624871      0.366876      5.297037
93
Coordinates from ORCA-job orca E -6660.001660085675
  N      -3.072106     -1.065926      5.388736
  Mo     -4.104587      0.548101      5.979255
  N      -4.558584      0.771266      7.906482
  C      -3.519439      1.126103      8.876823
  C      -2.165569      0.564042      8.457412
  N      -1.896475      0.856306      7.043396
  C      -1.022088     -0.120403      6.384436
  C      -1.797468     -1.387977      6.034175
  C      -1.562023      2.259118      6.755667
  C      -2.058667      2.639944      5.363875
  N      -3.448843      2.223449      5.169973
  H      -1.173712     -1.997047      5.354091
  H      -1.959574     -2.009035      6.937172
  H      -0.661091      0.337586      5.452317
  H      -0.135298     -0.363586      7.001635
  H      -1.964196      3.730812      5.250426
  H      -1.418261      2.182652      4.582756
  H      -2.089218      2.888781      7.484575
  H      -0.475870      2.449307      6.855265
  H      -3.780307      0.718418      9.869541
  H      -3.462872      2.222096      9.005446
  H      -2.185923     -0.530280      8.566313
  H      -1.367731      0.953433      9.118872
  C      -3.187305      3.934148      0.253686
  C      -4.308781      2.929960      0.167955
  O      -5.270194      3.138494     -0.566509
  C      -4.277007      1.677878      1.006675
  C      -5.483605      0.979680      1.112889
  C      -5.613462     -0.171087      1.894658
  O      -6.806251     -0.785458      1.955672
  C      -4.485554     -0.637603      2.628243
  C      -4.653894     -1.758693      3.560272
  O      -5.698159     -2.437003      3.563657
  C      -3.540870     -2.142976      4.526926
  C      -3.262858      0.040577      2.485500
  C      -3.141236      1.174024      1.693260
  O      -1.933855      1.821599      1.575823
  C      -8.929924      9.287948      3.777583
  C      -8.537405      8.033402      3.053077
  O      -9.135139      7.708874      2.004273
  C      -7.481146      7.166541      3.596891
  C      -6.786663      7.490887      4.773906
  C      -5.838094      6.639776      5.332741
  O      -5.184534      6.975566      6.478038
  C      -5.552250      5.397893      4.692979
  C      -4.620784      4.398035      5.293647
  O      -4.156231      4.522376      6.419675
  C      -4.265096      3.162972      4.444437
  C      -6.221299      5.089724      3.501147
  C      -7.179993      5.939350      2.943547
  O      -7.821514      5.551181      1.823953
  C     -10.583970      5.020497      4.218632
  C      -9.812438      5.547967      5.408756
  O     -10.020887      6.697617      5.795923
  C      -8.834355      4.675690      6.137323
  C      -8.349371      5.188809      7.348621
  C      -7.482466      4.472202      8.171092
  O      -7.045400      5.043201      9.307658
  C      -7.105257      3.144740      7.792827
  C      -6.277246      2.354750      8.711373
  O      -5.834114      2.867810      9.763320
  C      -5.918968      0.891629      8.436137
  C      -7.564181      2.643144      6.564029
  C      -8.386297      3.390150      5.723347
  O      -8.686482      2.790783      4.531057
  H      -2.916469      4.149397      1.296746
  H      -3.496451      4.848778     -0.264283
  H      -2.282091      3.526149     -0.219838
  H      -6.350267      1.362058      0.572826
  H      -6.663156     -1.573455      2.569944
  H      -3.917256     -3.005964      5.104724
  H      -2.694802     -2.519195      3.913121
  H      -2.393748     -0.307906      3.046620
  H      -1.276682      1.327291      2.098314
  H      -9.327831      9.025882      4.770422
  H      -8.063913      9.948817      3.928704
  H      -9.698767      9.812233      3.200587
  H      -7.016356      8.424521      5.291362
  H      -5.541215      7.828029      6.790642
  H      -5.190870      2.660472      4.129788
  H      -3.763279      3.514738      3.520981
  H      -6.041968      4.146396      2.987614
  H      -8.453105      6.319544      1.617327
  H      -9.941104      4.980602      3.319886
  H     -10.994822      4.016705      4.403107
  H     -11.399580      5.717062      3.994379
  H      -8.676411      6.182271      7.655733
  H      -6.448273      4.342850      9.730184
  H      -6.615768      0.427333      7.732198
  H      -5.994372      0.370632      9.408365
  H      -7.243053      1.665344      6.201612
  H      -9.117320      3.421827      3.928736
  N      -5.626091      0.379757      5.298006
93
Coordinates from ORCA-job orca E -6660.001676825877
  N      -3.063162     -1.066211      5.384132
  Mo     -4.103302      0.540595      5.981010
  N      -4.560873      0.753855      7.908946
  C      -3.523066      1.104489      8.882214
  C      -2.167425      0.549151      8.460049
  N      -1.898007      0.852409      7.048433
  C      -1.018124     -0.115559      6.384108
  C      -1.786133     -1.385232      6.025566
  C      -1.570475      2.258671      6.769624
  C      -2.066287      2.644955      5.379284
  N      -3.454051      2.221909      5.179440
  H      -1.159347     -1.984982      5.339926
  H      -1.942998     -2.014351      6.923886
  H      -0.658572      0.350155      5.455239
  H      -0.130625     -0.358138      7.000551
  H      -1.977823      3.737011      5.273202
  H      -1.421951      2.196936      4.595986
  H      -2.102226      2.881615      7.501057
  H      -0.485527      2.453971      6.872429
  H      -3.783322      0.689963      9.872265
  H      -3.469194      2.199753      9.017911
  H      -2.185116     -0.545997      8.560996
  H      -1.371174      0.935911      9.124970
  C      -3.211491      3.946590      0.258003
  C      -4.332464      2.941480      0.178048
  O      -5.300909      3.152343     -0.546710
  C      -4.291013      1.685840      1.010503
  C      -5.493177      0.979582      1.116522
  C      -5.615363     -0.174236      1.894399
  O      -6.804561     -0.795991      1.954327
  C      -4.483849     -0.636104      2.625656
  C      -4.644988     -1.760744      3.554927
  O      -5.683187     -2.448038      3.553178
  C      -3.529526     -2.142266      4.519616
  C      -3.265920      0.050357      2.483647
  C      -3.151606      1.186705      1.694050
  O      -1.948044      1.841702      1.578587
  C      -8.940473      9.270153      3.719859
  C      -8.533289      8.016866      3.000935
  O      -9.104811      7.697436      1.936229
  C      -7.487235      7.149710      3.564035
  C      -6.819750      7.469860      4.757711
  C      -5.878147      6.620111      5.330530
  O      -5.249890      6.951591      6.491238
  C      -5.571793      5.384488      4.688271
  C      -4.641013      4.389040      5.297095
  O      -4.188168      4.514763      6.427715
  C      -4.270128      3.158022      4.448970
  C      -6.215343      5.079560      3.481902
  C      -7.166997      5.927768      2.910143
  O      -7.782963      5.543913      1.774716
  C     -10.554556      5.071315      4.246042
  C      -9.778324      5.583621      5.439638
  O      -9.978345      6.731897      5.835623
  C      -8.808699      4.698106      6.162971
  C      -8.321383      5.198395      7.378719
  C      -7.460853      4.469313      8.196640
  O      -7.020006      5.028992      9.337637
  C      -7.093665      3.141654      7.809205
  C      -6.273908      2.338375      8.723847
  O      -5.827670      2.841555      9.779105
  C      -5.921642      0.875656      8.437660
  C      -7.554352      2.652817      6.576049
  C      -8.369777      3.412249      5.739898
  O      -8.672628      2.823905      4.542870
  H      -2.932314      4.160712      1.299028
  H      -3.523399      4.860862     -0.258808
  H      -2.310074      3.537869     -0.222585
  H      -6.362621      1.359012      0.578814
  H      -6.656288     -1.585427      2.564990
  H      -3.902560     -3.007997      5.095490
  H      -2.682382     -2.514598      3.904852
  H      -2.393946     -0.293364      3.043382
  H      -1.287639      1.348269      2.097901
  H      -9.358213      9.004897      4.703604
  H      -8.078006      9.931039      3.889936
  H      -9.697500      9.795795      3.128724
  H      -7.064555      8.399172      5.276109
  H      -5.620594      7.797883      6.804349
  H      -5.189866      2.650912      4.124523
  H      -3.761765      3.514496      3.531085
  H      -6.018857      4.141276      2.965301
  H      -8.414870      6.310027      1.560639
  H      -9.912626      5.037249      3.346279
  H     -10.970981      4.068090      4.420821
  H     -11.366598      5.774463      4.029507
  H      -8.641288      6.191982      7.692964
  H      -6.428571      4.321527      9.755740
  H      -6.619570      0.418894      7.729897
  H      -5.999855      0.348203      9.406156
  H      -7.241184      1.674745      6.207447
  H      -9.098606      3.462303      3.944970
  N      -5.624041      0.368855      5.298792
93
Coordinates from ORCA-job orca E -6660.001587013900
  N      -3.070520     -1.061141      5.389472
  Mo     -4.106242      0.549243      5.984757
  N      -4.557843      0.765474      7.913042
  C      -3.518592      1.120504      8.883175
  C      -2.164007      0.562643      8.460974
  N      -1.897777      0.860363      7.047746
  C      -1.021412     -0.111544      6.384592
  C      -1.793819     -1.380535      6.032569
  C      -1.567947      2.265286      6.765146
  C      -2.067431      2.649809      5.375118
  N      -3.456444      2.229905      5.181175
  H      -1.169346     -1.986774      5.350581
  H      -1.953175     -2.003776      6.934632
  H      -0.663709      0.350063      5.452994
  H      -0.132688     -0.353291      6.999566
  H      -1.975649      3.741205      5.264486
  H      -1.426727      2.195532      4.592459
  H      -2.096539      2.890391      7.496796
  H      -0.482244      2.458213      6.864401
  H      -3.777761      0.709631      9.875017
  H      -3.464471      2.216394      9.014279
  H      -2.181311     -0.532073      8.566333
  H      -1.366486      0.952339      9.122634
  C      -3.199667      3.916362      0.225764
  C      -4.317378      2.907533      0.142978
  O      -5.277820      3.108424     -0.594562
  C      -4.284006      1.660672      0.989937
  C      -5.490169      0.962840      1.101909
  C      -5.617635     -0.183783      1.890819
  O      -6.809423     -0.799340      1.957047
  C      -4.488335     -0.644719      2.625597
  C      -4.654025     -1.760822      3.563895
  O      -5.698432     -2.439161      3.574012
  C      -3.537648     -2.140189      4.529132
  C      -3.265836      0.032696      2.476564
  C      -3.146599      1.161587      1.677821
  O      -1.940646      1.810811      1.555082
  C      -8.929094      9.308045      3.785235
  C      -8.524363      8.061812      3.053325
  O      -9.089709      7.761383      1.979488
  C      -7.486410      7.181501      3.610940
  C      -6.821848      7.484607      4.810695
  C      -5.884127      6.625907      5.376174
  O      -5.257709      6.943572      6.541417
  C      -5.577585      5.397689      4.719730
  C      -4.648951      4.393938      5.319133
  O      -4.190486      4.511365      6.448417
  C      -4.278370      3.168788      4.461028
  C      -6.219189      5.109419      3.507666
  C      -7.167395      5.966273      2.943252
  O      -7.780027      5.596402      1.801495
  C     -10.576679      5.002490      4.214034
  C      -9.780165      5.545373      5.380508
  O      -9.972397      6.703338      5.750157
  C      -8.805639      4.674286      6.115602
  C      -8.310824      5.198233      7.318334
  C      -7.450845      4.482217      8.148752
  O      -7.002767      5.063902      9.275262
  C      -7.090453      3.145371      7.787148
  C      -6.269249      2.356375      8.712322
  O      -5.820023      2.873027      9.760108
  C      -5.917322      0.891313      8.441983
  C      -7.557707      2.633426      6.565853
  C      -8.373488      3.378512      5.717559
  O      -8.683406      2.766877      4.534013
  H      -2.932303      4.135549      1.268936
  H      -3.514034      4.829290     -0.292220
  H      -2.291270      3.513284     -0.245267
  H      -6.358233      1.341262      0.561345
  H      -6.664454     -1.583447      2.576300
  H      -3.909847     -3.003690      5.108922
  H      -2.692307     -2.514180      3.913036
  H      -2.395792     -0.312619      3.038079
  H      -1.282450      1.322612      2.081839
  H      -9.360078      9.036338      4.761321
  H      -8.062259      9.958447      3.972866
  H      -9.675278      9.847756      3.192834
  H      -7.063942      8.409582      5.337921
  H      -5.624571      7.789000      6.861112
  H      -5.198218      2.660613      4.138261
  H      -3.776329      3.533130      3.542141
  H      -6.023319      4.177583      2.979634
  H      -8.409727      6.366005      1.593398
  H      -9.947359      4.929459      3.308128
  H     -11.001018      4.010473      4.429140
  H     -11.383963      5.706779      3.983824
  H      -8.625372      6.199601      7.612521
  H      -6.409292      4.363311      9.703017
  H      -6.615583      0.428685      7.738206
  H      -5.995544      0.373354      9.415653
  H      -7.247924      1.647586      6.215229
  H      -9.104999      3.395663      3.922638
  N      -5.628007      0.378736      5.304759
93
Coordinates from ORCA-job orca E -6660.001690675338
  N      -3.065775     -1.066759      5.386343
  Mo     -4.103945      0.542613      5.979778
  N      -4.558906      0.761372      7.907019
  C      -3.521214      1.117433      8.878534
  C      -2.165523      0.560186      8.458914
  N      -1.897142      0.856338      7.045624
  C      -1.019145     -0.115990      6.384995
  C      -1.790638     -1.385468      6.032924
  C      -1.567863      2.261117      6.761248
  C      -2.065239      2.642778      5.369800
  N      -3.453760      2.221947      5.174144
  H      -1.164605     -1.992889      5.353499
  H      -1.952164     -2.007005      6.935700
  H      -0.659760      0.344715      5.453591
  H      -0.131616     -0.357018      7.001963
  H      -1.973815      3.733990      5.257294
  H      -1.422632      2.187721      4.589170
  H      -2.097861      2.887110      7.491247
  H      -0.482452      2.455119      6.861702
  H      -3.781688      0.707683      9.870457
  H      -3.467629      2.213377      9.008653
  H      -2.182207     -0.534390      8.565734
  H      -1.369270      0.951069      9.121410
  C      -3.208162      3.941107      0.261097
  C      -4.323778      2.930657      0.172052
  O      -5.287817      3.137304     -0.559362
  C      -4.286297      1.677337      1.008962
  C      -5.491157      0.976963      1.118991
  C      -5.615160     -0.175549      1.899443
  O      -6.806145     -0.792883      1.964519
  C      -4.483234     -0.640981      2.627279
  C      -4.645543     -1.764113      3.557775
  O      -5.690853     -2.440903      3.567991
  C      -3.530078     -2.144766      4.523298
  C      -3.262037      0.039104      2.479865
  C      -3.146287      1.174137      1.689236
  O      -1.940826      1.824383      1.566821
  C      -8.930451      9.287904      3.752217
  C      -8.526767      8.037570      3.026633
  O      -9.105466      7.721701      1.964509
  C      -7.480459      7.166121      3.582041
  C      -6.802938      7.483376      4.770820
  C      -5.862209      6.629113      5.338014
  O      -5.223509      6.959293      6.493258
  C      -5.567455      5.390754      4.695435
  C      -4.642912      4.388095      5.302479
  O      -4.190735      4.507568      6.434086
  C      -4.273791      3.159029      4.449848
  C      -6.220629      5.089062      3.493065
  C      -7.171105      5.942046      2.926674
  O      -7.797290      5.559980      1.796343
  C     -10.571476      5.036963      4.230623
  C      -9.794677      5.561216      5.418769
  O      -9.998940      6.710723      5.808231
  C      -8.817192      4.684994      6.143636
  C      -8.331565      5.192785      7.356879
  C      -7.468564      4.470218      8.178301
  O      -7.030805      5.035847      9.317150
  C      -7.096074      3.142489      7.796458
  C      -6.273395      2.346340      8.714297
  O      -5.833093      2.853329      9.770431
  C      -5.919608      0.883058      8.434745
  C      -7.554180      2.646932      6.564826
  C      -8.372369      3.399727      5.725517
  O      -8.672821      2.805774      4.530547
  H      -2.937375      4.152126      1.305084
  H      -3.524740      4.857203     -0.249832
  H      -2.300931      3.542466     -0.216239
  H      -6.360996      1.358380      0.583395
  H      -6.658334     -1.581840      2.576674
  H      -3.902192     -3.010082      5.100386
  H      -2.683068     -2.516333      3.908004
  H      -2.389763     -0.309676      3.035740
  H      -1.280186      1.331315      2.086052
  H      -9.348532      9.020789      4.735318
  H      -8.065868      9.945388      3.924821
  H      -9.686649      9.817951      3.163860
  H      -7.038795      8.414948      5.289223
  H      -5.582732      7.811213      6.804363
  H      -5.194934      2.651180      4.130184
  H      -3.771596      3.518051      3.529303
  H      -6.034304      4.148537      2.977008
  H      -8.426697      6.329067      1.585770
  H      -9.931278      4.994337      3.330213
  H     -10.985781      4.034848      4.416461
  H     -11.384887      5.736805      4.008588
  H      -8.655656      6.186313      7.666818
  H      -6.435501      4.332270      9.737123
  H      -6.616385      0.423475      7.727701
  H      -5.998311      0.358885      9.405040
  H      -7.235440      1.669539      6.199289
  H      -9.101494      3.440271      3.930178
  N      -5.624332      0.370103      5.297071
93
Coordinates from ORCA-job orca E -6660.001675318555
  N      -3.068190     -1.067195      5.386545
  Mo     -4.104010      0.543987      5.979260
  N      -4.559367      0.763376      7.906934
  C      -3.520316      1.115911      8.878166
  C      -2.166052      0.556330      8.457078
  N      -1.896973      0.853718      7.044167
  C      -1.020100     -0.118930      6.382677
  C      -1.791755     -1.387651      6.028571
  C      -1.565701      2.258077      6.760287
  C      -2.062127      2.641122      5.369192
  N      -3.451503      2.221917      5.173001
  H      -1.166910     -1.991330      5.344611
  H      -1.950073     -2.013491      6.928944
  H      -0.659800      0.342718      5.452079
  H      -0.132905     -0.361802      6.999437
  H      -1.970222      3.732501      5.259021
  H      -1.420384      2.187991      4.586751
  H      -2.094971      2.884899      7.490174
  H      -0.480087      2.450621      6.861266
  H      -3.780639      0.705228      9.869808
  H      -3.464497      2.211570      9.009975
  H      -2.185879     -0.538397      8.562056
  H      -1.368558      0.943952      9.119998
  C      -3.197444      3.940222      0.260395
  C      -4.320303      2.937357      0.178223
  O      -5.284303      3.147565     -0.552562
  C      -4.283718      1.682211      1.011756
  C      -5.487556      0.978479      1.114922
  C      -5.614064     -0.174503      1.893540
  O      -6.804874     -0.793193      1.951771
  C      -4.485307     -0.638043      2.627980
  C      -4.650797     -1.761017      3.558437
  O      -5.689001     -2.448361      3.553592
  C      -3.536895     -2.144038      4.524347
  C      -3.265527      0.045744      2.488570
  C      -3.147017      1.181322      1.698622
  O      -1.941877      1.833750      1.585246
  C      -8.940212      9.275418      3.750923
  C      -8.537005      8.023336      3.027777
  O      -9.116277      7.704285      1.967117
  C      -7.486260      7.156395      3.582417
  C      -6.812202      7.474456      4.772926
  C      -5.866980      6.624094      5.338843
  O      -5.233536      6.953310      6.497311
  C      -5.563220      5.390019      4.692249
  C      -4.629624      4.393352      5.294621
  O      -4.171303      4.516894      6.423307
  C      -4.267394      3.160366      4.445327
  C      -6.213010      5.087611      3.488500
  C      -7.168339      5.936352      2.923769
  O      -7.789630      5.554827      1.790502
  C     -10.570469      5.048707      4.232401
  C      -9.791423      5.569727      5.420390
  O      -9.992166      6.720001      5.810016
  C      -8.819517      4.689558      6.147288
  C      -8.327193      5.199477      7.357018
  C      -7.463208      4.476931      8.177167
  O      -7.017417      5.045707      9.311651
  C      -7.097568      3.146266      7.798743
  C      -6.273446      2.350272      8.715785
  O      -5.821168      2.861802      9.764460
  C      -5.919522      0.886643      8.436793
  C      -7.563946      2.647414      6.571758
  C      -8.382846      3.400131      5.732970
  O      -8.691220      2.801882      4.542283
  H      -2.922302      4.155570      1.302252
  H      -3.505973      4.854462     -0.258529
  H      -2.294701      3.529496     -0.215843
  H      -6.354995      1.359324      0.574998
  H      -6.660193     -1.581313      2.565160
  H      -3.912312     -3.007718      5.101751
  H      -2.690514     -2.519519      3.910446
  H      -2.395803     -0.299436      3.050900
  H      -1.283668      1.339652      2.106688
  H      -9.350613      9.009205      4.737480
  H      -8.077053      9.936847      3.915361
  H      -9.701959      9.800917      3.165732
  H      -7.055117      8.402211      5.294965
  H      -5.603746      7.798326      6.814433
  H      -5.190327      2.656288      4.125097
  H      -3.761665      3.514693      3.525040
  H      -6.018767      4.150693      2.968592
  H      -8.422246      6.321503      1.580742
  H      -9.931086      5.008840      3.331097
  H     -10.985418      4.046338      4.415364
  H     -11.383696      5.749674      4.013242
  H      -8.645596      6.195678      7.664440
  H      -6.424314      4.341370      9.732810
  H      -6.618016      0.425636      7.732318
  H      -5.995921      0.364120      9.408108
  H      -7.252582      1.666235      6.209829
  H      -9.119389      3.435431      3.940796
  N      -5.625684      0.374007      5.298725
93
Coordinates from ORCA-job orca E -6660.001701829816
  N      -3.066340     -1.065564      5.386525
  Mo     -4.103705      0.544083      5.980717
  N      -4.558930      0.761565      7.908354
  C      -3.520602      1.115150      8.880024
  C      -2.165561      0.557340      8.459082
  N      -1.896936      0.855557      7.046276
  C      -1.019164     -0.115981      6.384297
  C      -1.790221     -1.385111      6.030146
  C      -1.567179      2.260513      6.763497
  C      -2.064123      2.644005      5.372568
  N      -3.452876      2.223532      5.176070
  H      -1.164655     -1.989647      5.347650
  H      -1.949555     -2.009827      6.931124
  H      -0.659543      0.346167      5.453690
  H      -0.131669     -0.358117      7.000897
  H      -1.972956      3.735457      5.262356
  H      -1.421726      2.190995      4.590581
  H      -2.097095      2.886061      7.493959
  H      -0.481746      2.454073      6.864486
  H      -3.780880      0.703939      9.871435
  H      -3.466098      2.210846      9.012005
  H      -2.183675     -0.537428      8.563861
  H      -1.368718      0.946044      9.122150
  C      -3.207714      3.938473      0.255141
  C      -4.326591      2.931252      0.171224
  O      -5.292078      3.139493     -0.557991
  C      -4.288380      1.677755      1.007500
  C      -5.492411      0.975366      1.115734
  C      -5.616628     -0.176743      1.896361
  O      -6.807105     -0.795513      1.958965
  C      -4.485625     -0.640004      2.627270
  C      -4.648573     -1.762189      3.558989
  O      -5.690443     -2.444141      3.563327
  C      -3.533174     -2.143172      4.524265
  C      -3.265493      0.042226      2.482268
  C      -3.149343      1.176791      1.690742
  O      -1.944438      1.828662      1.571674
  C      -8.933688      9.284535      3.750985
  C      -8.529780      8.033576      3.026469
  O      -9.105160      7.718764      1.962322
  C      -7.483406      7.162863      3.583290
  C      -6.809619      7.479473      4.774360
  C      -5.867568      6.626699      5.341773
  O      -5.233374      6.955444      6.499919
  C      -5.566979      5.391172      4.696495
  C      -4.637940      4.391547      5.301356
  O      -4.181046      4.514278      6.430708
  C      -4.270913      3.161190      4.450018
  C      -6.216728      5.089947      3.492290
  C      -7.168985      5.941081      2.926020
  O      -7.791458      5.559592      1.793419
  C     -10.566436      5.040684      4.228269
  C      -9.789193      5.563902      5.416522
  O      -9.992044      6.713963      5.805397
  C      -8.815206      4.686011      6.143734
  C      -8.328947      5.194522      7.356482
  C      -7.466508      4.472159      8.178543
  O      -7.027179      5.039250      9.316223
  C      -7.095765      3.143396      7.798336
  C      -6.273401      2.347124      8.716547
  O      -5.829243      2.855549      9.770292
  C      -5.919393      0.883794      8.436994
  C      -7.555128      2.646654      6.567773
  C      -8.372488      3.399328      5.727508
  O      -8.673267      2.804021      4.533361
  H      -2.933873      4.152371      1.297698
  H      -3.521189      4.853246     -0.259959
  H      -2.302973      3.533930     -0.222256
  H      -6.361568      1.355656      0.578206
  H      -6.659944     -1.583894      2.571695
  H      -3.906408     -3.007568      5.102015
  H      -2.686792     -2.516777      3.909281
  H      -2.393967     -0.303772      3.041166
  H      -1.284551      1.335956      2.092247
  H      -9.351350      9.017425      4.734241
  H      -8.069352      9.942550      3.922814
  H      -9.690103      9.814049      3.162463
  H      -7.049527      8.408923      5.294749
  H      -5.599104      7.803319      6.814529
  H      -5.192342      2.654831      4.129010
  H      -3.766422      3.518683      3.530188
  H      -6.025520      4.151682      2.973790
  H      -8.423144      6.326988      1.583400
  H      -9.925846      4.998460      3.328020
  H     -10.981775      4.038805      4.413067
  H     -11.379240      5.741302      4.006451
  H      -8.651566      6.188969      7.665106
  H      -6.432810      4.335746      9.737344
  H      -6.616811      0.423743      7.730844
  H      -5.997227      0.360127      9.407610
  H      -7.238391      1.667912      6.203971
  H      -9.100083      3.438372      3.931635
  N      -5.624789      0.372918      5.299192
93
Coordinates from ORCA-job orca E -6660.001699334806
  N      -3.066532     -1.066673      5.386661
  Mo     -4.104049      0.543371      5.979507
  N      -4.559165      0.762579      7.906835
  C      -3.521084      1.117769      8.878209
  C      -2.165850      0.559683      8.458276
  N      -1.897218      0.856028      7.045080
  C      -1.019492     -0.116481      6.384418
  C      -1.790978     -1.385802      6.031846
  C      -1.567349      2.260665      6.760699
  C      -2.064483      2.642575      5.369313
  N      -3.453342      2.222357      5.173662
  H      -1.165294     -1.992086      5.351041
  H      -1.951472     -2.008631      6.933925
  H      -0.659731      0.344367      5.453225
  H      -0.132122     -0.357947      7.001452
  H      -1.972753      3.733791      5.257263
  H      -1.422280      2.187790      4.588193
  H      -2.097160      2.886996      7.490552
  H      -0.481876      2.454226      6.861296
  H      -3.781542      0.707926      9.870118
  H      -3.466811      2.213663      9.008597
  H      -2.183573     -0.534930      8.564642
  H      -1.369217      0.949618      9.120875
  C      -3.203323      3.937467      0.257530
  C      -4.321758      2.929905      0.171551
  O      -5.285843      3.137663     -0.559584
  C      -4.284813      1.676389      1.007995
  C      -5.489674      0.975651      1.116771
  C      -5.614709     -0.176468      1.897422
  O      -6.805919     -0.793595      1.961242
  C      -4.483724     -0.641377      2.627196
  C      -4.647257     -1.763765      3.558471
  O      -5.690652     -2.443452      3.564649
  C      -3.532399     -2.144710      4.524466
  C      -3.262672      0.039161      2.481414
  C      -3.145820      1.173812      1.690252
  O      -1.940260      1.824250      1.569966
  C      -8.936200      9.283782      3.755674
  C      -8.531659      8.033681      3.030097
  O      -9.110728      7.716720      1.968553
  C      -7.484161      7.163417      3.585347
  C      -6.810206      7.478918      4.776606
  C      -5.868196      6.625558      5.343184
  O      -5.233880      6.953351      6.501508
  C      -5.567932      5.390416      4.696945
  C      -4.639683      4.389716      5.301359
  O      -4.185022      4.509931      6.431889
  C      -4.272396      3.160065      4.448909
  C      -6.217715      5.090504      3.492362
  C      -7.169517      5.942484      2.926667
  O      -7.791001      5.562945      1.792870
  C     -10.569498      5.041420      4.229451
  C      -9.791142      5.565320      5.416682
  O      -9.993226      6.715628      5.805099
  C      -8.815813      4.687821      6.142680
  C      -8.327537      5.196865      7.354380
  C      -7.464738      4.474259      8.175902
  O      -7.023584      5.041514      9.312739
  C      -7.095636      3.144960      7.796162
  C      -6.273049      2.348849      8.714204
  O      -5.828685      2.857494      9.767783
  C      -5.919662      0.885310      8.435106
  C      -7.556833      2.647771      6.566428
  C      -8.374603      3.400583      5.726701
  O      -8.678006      2.804575      4.533534
  H      -2.931049      4.150337      1.300736
  H      -3.517122      4.852899     -0.256238
  H      -2.297668      3.534450     -0.219283
  H      -6.358812      1.357030      0.579999
  H      -6.659245     -1.581957      2.574252
  H      -3.905746     -3.009069      5.102196
  H      -2.685690     -2.518080      3.909811
  H      -2.391174     -0.308566      3.039232
  H      -1.280484      1.331101      2.090244
  H      -9.351900      9.016193      4.739630
  H      -8.072488      9.942946      3.926217
  H      -9.694385      9.812260      3.168484
  H      -7.050205      8.407850      5.297862
  H      -5.598645      7.801605      6.816202
  H      -5.193910      2.653335      4.128653
  H      -3.769159      3.518412      3.528703
  H      -6.026668      4.152689      2.973028
  H      -8.420482      6.331960      1.582132
  H      -9.929737      4.997888      3.328712
  H     -10.984999      4.039884      4.415715
  H     -11.382189      5.742166      4.007624
  H      -8.649036      6.191748      7.662744
  H      -6.429066      4.337715      9.733259
  H      -6.617108      0.425441      7.728870
  H      -5.997938      0.361897      9.405832
  H      -7.241365      1.668536      6.202860
  H      -9.105800      3.438678      3.932179
  N      -5.624885      0.371389      5.297644
93
Coordinates from ORCA-job orca E -6660.001702235655
  N      -3.066952     -1.066395      5.386688
  Mo     -4.104023      0.543848      5.979783
  N      -4.558916      0.762904      7.907233
  C      -3.520592      1.117595      8.878515
  C      -2.165572      0.559260      8.458203
  N      -1.897032      0.855848      7.045039
  C      -1.019570     -0.116680      6.384068
  C      -1.791211     -1.385836      6.031256
  C      -1.566900      2.260448      6.760841
  C      -2.064058      2.642707      5.369592
  N      -3.453014      2.222703      5.173946
  H      -1.165763     -1.991745      5.349888
  H      -1.951338     -2.009153      6.933065
  H      -0.659816      0.344339      5.452955
  H      -0.132167     -0.358450      7.000936
  H      -1.972281      3.733959      5.257926
  H      -1.422015      2.188210      4.588177
  H      -2.096507      2.886801      7.490826
  H      -0.481383      2.453773      6.861394
  H      -3.780939      0.707521      9.870367
  H      -3.466054      2.213444      9.009219
  H      -2.183642     -0.535379      8.564277
  H      -1.368713      0.948761      9.120784
  C      -3.203622      3.937703      0.257124
  C      -4.322332      2.930419      0.171562
  O      -5.286385      3.138191     -0.559636
  C      -4.285380      1.676932      1.008000
  C      -5.490007      0.975615      1.115968
  C      -5.615184     -0.176459      1.896607
  O      -6.806221     -0.794040      1.959519
  C      -4.484555     -0.640797      2.627347
  C      -4.648307     -1.763044      3.558783
  O      -5.690934     -2.443891      3.563564
  C      -3.533392     -2.144248      4.524566
  C      -3.263759      0.040349      2.482482
  C      -3.146740      1.174964      1.691249
  O      -1.941345      1.825898      1.572022
  C      -8.935273      9.284079      3.754796
  C      -8.531179      8.033685      3.029462
  O      -9.107756      7.718648      1.966004
  C      -7.484098      7.163114      3.585086
  C      -6.809683      7.479148      4.775945
  C      -5.867286      6.626147      5.342428
  O      -5.232561      6.954413      6.500400
  C      -5.566953      5.390927      4.696390
  C      -4.638027      4.390756      5.300589
  O      -4.182019      4.512010      6.430464
  C      -4.271589      3.160494      4.448724
  C      -6.217295      5.090384      3.492289
  C      -7.169813      5.941790      2.926915
  O      -7.792746      5.560972      1.794346
  C     -10.569066      5.040462      4.228930
  C      -9.791414      5.564310      5.416636
  O      -9.994510      6.714289      5.805545
  C      -8.816418      4.686906      6.143144
  C      -8.328979      5.195914      7.355202
  C      -7.466088      4.473650      8.176910
  O      -7.025823      5.040933      9.314095
  C      -7.096038      3.144640      7.797014
  C      -6.273185      2.348753      8.715055
  O      -5.828306      2.857700      9.768261
  C      -5.919323      0.885334      8.435879
  C      -7.556576      2.647412      6.567063
  C      -8.374416      3.399936      5.727142
  O      -8.676839      2.804024      4.533691
  H      -2.931427      4.151250      1.300203
  H      -3.516850      4.852778     -0.257615
  H      -2.298047      3.533849     -0.219177
  H      -6.358875      1.356620      0.578491
  H      -6.659763     -1.582280      2.572698
  H      -3.906901     -3.008516      5.102326
  H      -2.686857     -2.517901      3.909830
  H      -2.392555     -0.306733      3.041187
  H      -1.281816      1.332923      2.092781
  H      -9.352489      9.016568      4.738129
  H      -8.071075      9.942287      3.926593
  H      -9.692132      9.813549      3.166794
  H      -7.049452      8.408307      5.296909
  H      -5.597763      7.802418      6.815267
  H      -5.193339      2.654147      4.128560
  H      -3.768020      3.518145      3.528429
  H      -6.026449      4.152329      2.973304
  H      -8.424118      6.328748      1.584751
  H      -9.928972      4.998009      3.328363
  H     -10.983893      4.038502      4.414425
  H     -11.382217      5.740724      4.007261
  H      -8.651150      6.190559      7.663644
  H      -6.431410      4.337285      9.734976
  H      -6.616839      0.425179      7.729894
  H      -5.997145      0.361951      9.406652
  H      -7.240450      1.668401      6.203453
  H      -9.104502      3.438064      3.932195
  N      -5.625070      0.372313      5.298274
93
Coordinates from ORCA-job orca E -6660.001701753126
  N      -3.066151     -1.065806      5.386658
  Mo     -4.103568      0.544018      5.980298
  N      -4.558881      0.762199      7.907813
  C      -3.520629      1.116269      8.879395
  C      -2.165567      0.558231      8.458817
  N      -1.896837      0.855815      7.045895
  C      -1.019039     -0.116048      6.384414
  C      -1.790176     -1.385237      6.030648
  C      -1.566987      2.260648      6.762560
  C      -2.063922      2.643595      5.371469
  N      -3.452754      2.223271      5.175214
  H      -1.164569     -1.990164      5.348542
  H      -1.949766     -2.009522      6.931881
  H      -0.659238      0.345698      5.453677
  H      -0.131663     -0.358008      7.001252
  H      -1.972543      3.734968      5.260691
  H      -1.421609      2.190038      4.589730
  H      -2.096870      2.886516      7.492769
  H      -0.481538      2.454170      6.863461
  H      -3.780993      0.705564      9.870986
  H      -3.466117      2.212033      9.010809
  H      -2.183726     -0.536488      8.564083
  H      -1.368762      0.947208      9.121771
  C      -3.208192      3.938016      0.255906
  C      -4.326830      2.930556      0.171705
  O      -5.292295      3.138685     -0.557565
  C      -4.288516      1.677036      1.007953
  C      -5.492536      0.974661      1.116294
  C      -5.616639     -0.177486      1.896897
  O      -6.807103     -0.796246      1.959676
  C      -4.485533     -0.640775      2.627612
  C      -4.648368     -1.762909      3.559386
  O      -5.690285     -2.444799      3.563982
  C      -3.532932     -2.143669      4.524706
  C      -3.265392      0.041416      2.482449
  C      -3.149368      1.176029      1.690990
  O      -1.944476      1.827884      1.571705
  C      -8.933978      9.284581      3.753230
  C      -8.529685      8.034148      3.028045
  O      -9.106037      7.718927      1.964541
  C      -7.483022      7.163464      3.584346
  C      -6.809677      7.479283      4.775869
  C      -5.867687      6.626213      5.342950
  O      -5.234116      6.954091      6.501672
  C      -5.566664      5.391226      4.696811
  C      -4.637681      4.391279      5.301217
  O      -4.180617      4.513545      6.430552
  C      -4.270967      3.161044      4.449524
  C      -6.215919      5.090872      3.492111
  C      -7.168047      5.942337      2.926142
  O      -7.789700      5.561927      1.792725
  C     -10.566825      5.040247      4.227304
  C      -9.789831      5.563724      5.415597
  O      -9.993050      6.713718      5.804485
  C      -8.815509      4.686148      6.142744
  C      -8.329265      5.194849      7.355418
  C      -7.466611      4.472718      8.177458
  O      -7.027105      5.040043      9.314951
  C      -7.095782      3.143935      7.797393
  C      -6.273489      2.347780      8.715772
  O      -5.829494      2.856314      9.769531
  C      -5.919372      0.884447      8.436358
  C      -7.555065      2.647038      6.566864
  C      -8.372521      3.399551      5.726543
  O      -8.673183      2.804134      4.532421
  H      -2.934691      4.151840      1.298578
  H      -3.521844      4.852813     -0.259045
  H      -2.303215      3.533828     -0.221316
  H      -6.361764      1.354961      0.578892
  H      -6.659838     -1.584651      2.572361
  H      -3.906123     -3.007937      5.102674
  H      -2.686566     -2.517376      3.909759
  H      -2.393791     -0.304676      3.041168
  H      -1.284514      1.335221      2.092226
  H      -9.351026      9.016890      4.736594
  H      -8.069933      9.943025      3.924877
  H      -9.690990      9.813857      3.165259
  H      -7.050049      8.408213      5.296968
  H      -5.600269      7.801552      6.816911
  H      -5.192527      2.654775      4.128737
  H      -3.766749      3.518658      3.529586
  H      -6.024284      4.153098      2.972884
  H      -8.420676      6.329888      1.582575
  H      -9.926148      4.998411      3.327095
  H     -10.981704      4.038161      4.411993
  H     -11.379936      5.740516      4.005503
  H      -8.652039      6.189271      7.663965
  H      -6.432334      4.336764      9.735904
  H      -6.616743      0.424319      7.730211
  H      -5.997260      0.360873      9.407022
  H      -7.238261      1.668274      6.203166
  H      -9.100285      3.438313      3.930711
  N      -5.624624      0.372547      5.298779
