98
Coordinates from ORCA-job orca E -6771.150092643136
  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
  H      -3.011859      3.998286      3.066302
  H      -2.277554      2.580066      2.752416
  H      -1.612873      3.624250      3.809276
  N      -5.068215      1.500965      3.792828
  N      -6.054188      0.956626      2.927986
98
Coordinates from ORCA-job orca E -6771.219886665116
  N      -2.858682      0.565247      4.406528
  Mo     -3.601716      2.301704      5.076508
  N      -4.832725      1.464224      6.318378
  C      -4.361673      0.695271      7.458321
  C      -2.887560      0.347414      7.266753
  N      -2.189445      1.483481      6.618722
  C      -0.988662      1.011194      5.910353
  C      -1.436231      0.343600      4.587101
  C      -1.815730      2.485855      7.639641
  C      -1.833913      3.843640      6.951430
  N      -3.054621      3.839611      6.184875
  H      -0.862360      0.780303      3.753077
  H      -1.202081     -0.729295      4.630075
  H      -0.352180      1.875742      5.698636
  H      -0.426970      0.307481      6.541335
  H      -1.820553      4.652661      7.692986
  H      -0.954767      3.973120      6.293012
  H      -2.592743      2.498513      8.410197
  H      -0.846302      2.243937      8.094870
  H      -4.947014     -0.233252      7.579857
  H      -4.496995      1.284787      8.379330
  H      -2.796276     -0.532470      6.626191
  H      -2.415623      0.119090      8.232362
  C       0.269847     -1.725567     -2.074050
  C      -1.222783     -1.527272     -2.043971
  O      -1.866322     -1.492583     -3.090538
  C      -1.915291     -1.369431     -0.738271
  C      -3.300041     -1.163203     -0.790823
  C      -4.088018     -1.002581      0.339291
  O      -5.413119     -0.815502      0.173649
  C      -3.475012     -1.019390      1.629572
  C      -4.272661     -0.812070      2.818212
  O      -5.534954     -0.740829      2.768693
  C      -3.650676     -0.636211      4.203481
  C      -2.085664     -1.246704      1.677148
  C      -1.308646     -1.420002      0.543685
  O       0.029946     -1.642737      0.666327
  C      -9.966375      9.280420      5.807276
  C      -9.803019      8.005647      5.024877
  O     -10.750569      7.598682      4.311413
  C      -8.559039      7.263834      5.114304
  C      -7.527754      7.610664      6.012587
  C      -6.361950      6.880972      6.120281
  O      -5.388955      7.226029      7.011281
  C      -6.165584      5.728647      5.307639
  C      -5.041986      4.841918      5.417917
  O      -4.991982      3.786239      4.708271
  C      -3.856649      5.030842      6.310735
  C      -7.185460      5.395757      4.392815
  C      -8.355843      6.121959      4.287423
  O      -9.288842      5.712491      3.404162
  C     -12.483291      5.939993      6.742194
  C     -11.174480      6.280561      7.419795
  O     -11.091295      7.320806      8.074107
  C     -10.014189      5.366894      7.323845
  C      -8.947837      5.657193      8.189361
  C      -7.788358      4.905199      8.240393
  O      -6.812063      5.286153      9.089246
  C      -7.652572      3.769142      7.391567
  C      -6.405943      3.019528      7.404365
  O      -5.480185      3.320732      8.186126
  C      -6.223740      1.826622      6.457590
  C      -8.720970      3.472212      6.531896
  C      -9.872818      4.243652      6.470054
  O     -10.787852      3.846946      5.543787
  H       0.773014     -0.889357     -1.584271
  H       0.596917     -1.801908     -3.112520
  H       0.539984     -2.634231     -1.532012
  H      -3.775641     -1.137491     -1.765052
  H      -5.810262     -0.796490      1.086430
  H      -4.516802     -0.608009      4.883893
  H      -3.068140     -1.546248      4.425251
  H      -1.600512     -1.306336      2.643456
  H       0.271061     -1.655437      1.606659
  H     -10.111912      9.026522      6.863651
  H      -9.095555      9.930061      5.707151
  H     -10.859311      9.799194      5.454471
  H      -7.668892      8.462327      6.669647
  H      -5.701364      7.964805      7.557984
  H      -3.308660      5.945009      6.014804
  H      -4.175446      5.173861      7.355111
  H      -7.065092      4.520912      3.764960
  H     -10.068141      6.323960      3.529269
  H     -12.421241      6.215217      5.681614
  H     -12.749578      4.886634      6.854985
  H     -13.265930      6.558386      7.187348
  H      -9.043923      6.513688      8.847108
  H      -6.073119      4.627333      8.964474
  H      -6.622384      2.090785      5.473354
  H      -6.830190      0.997227      6.865338
  H      -8.675593      2.623575      5.860542
  H     -11.430568      4.551802      5.369156
  N      -2.493220      3.218208      3.463977
  H      -3.002035      3.989561      3.026398
  H      -2.275760      2.559850      2.712161
  H      -1.596738      3.608387      3.763706
  N      -5.090394      1.514111      3.771355
  N      -6.000903      1.033154      2.981298
98
Coordinates from ORCA-job orca E -6771.270622102459
  N      -2.846846      0.536075      4.415510
  Mo     -3.603187      2.289056      5.079008
  N      -4.840366      1.451722      6.346321
  C      -4.358937      0.686884      7.488838
  C      -2.886920      0.338577      7.289849
  N      -2.186662      1.474462      6.631345
  C      -0.982238      0.997218      5.923182
  C      -1.422588      0.320095      4.602833
  C      -1.811314      2.485458      7.650282
  C      -1.827074      3.839189      6.957459
  N      -3.049552      3.837519      6.187855
  H      -0.844110      0.752804      3.768103
  H      -1.186292     -0.753350      4.651395
  H      -0.346143      1.863498      5.709673
  H      -0.420241      0.297442      6.560894
  H      -1.812224      4.652041      7.697237
  H      -0.944375      3.963593      6.300439
  H      -2.589514      2.500467      8.421198
  H      -0.841099      2.242987      8.107511
  H      -4.943617     -0.241958      7.619648
  H      -4.487006      1.281305      8.409363
  H      -2.794784     -0.545107      6.652556
  H      -2.410041      0.116344      8.256115
  C       0.252891     -1.716003     -2.126065
  C      -1.238897     -1.499250     -2.072064
  O      -1.893851     -1.439453     -3.114535
  C      -1.920789     -1.353331     -0.755076
  C      -3.306384     -1.128972     -0.792931
  C      -4.082752     -0.976398      0.348366
  O      -5.409019     -0.769876      0.204662
  C      -3.459407     -1.021016      1.634256
  C      -4.249275     -0.823231      2.826858
  O      -5.516489     -0.730207      2.783464
  C      -3.637308     -0.667836      4.215961
  C      -2.070117     -1.266428      1.668560
  C      -1.304249     -1.431543      0.523304
  O       0.037902     -1.673720      0.627299
  C      -9.979016      9.288787      5.786399
  C      -9.809099      8.011957      5.006407
  O     -10.757372      7.599893      4.288323
  C      -8.562963      7.270023      5.098834
  C      -7.531970      7.619539      5.999358
  C      -6.364809      6.887653      6.109809
  O      -5.389553      7.227883      7.005589
  C      -6.166609      5.733284      5.297350
  C      -5.041221      4.847880      5.414645
  O      -4.992377      3.781933      4.705161
  C      -3.853589      5.033713      6.306447
  C      -7.186171      5.396624      4.379490
  C      -8.359056      6.124280      4.272882
  O      -9.296035      5.715351      3.393140
  C     -12.495313      5.935569      6.724023
  C     -11.190920      6.285818      7.407760
  O     -11.115743      7.335113      8.054110
  C     -10.024366      5.371985      7.327694
  C      -8.960645      5.671099      8.195991
  C      -7.800006      4.917378      8.254753
  O      -6.820933      5.304794      9.100106
  C      -7.663446      3.771347      7.413783
  C      -6.416126      3.019680      7.432046
  O      -5.487159      3.327805      8.216478
  C      -6.233189      1.819683      6.490694
  C      -8.729877      3.466025      6.551032
  C      -9.881370      4.240359      6.480038
  O     -10.795402      3.839746      5.549411
  H       0.776972     -0.893666     -1.628213
  H       0.563452     -1.778751     -3.172516
  H       0.522093     -2.638767     -1.601787
  H      -3.790123     -1.081973     -1.765271
  H      -5.789206     -0.759970      1.127623
  H      -4.506287     -0.638956      4.893368
  H      -3.057481     -1.580314      4.442881
  H      -1.575946     -1.347724      2.632374
  H       0.284339     -1.704064      1.567358
  H     -10.126984      9.037756      6.845962
  H      -9.107941      9.943319      5.688527
  H     -10.873912      9.804926      5.428774
  H      -7.674085      8.473983      6.657661
  H      -5.704031      7.967101      7.553459
  H      -3.302411      5.946745      6.007999
  H      -4.173510      5.182128      7.350666
  H      -7.063978      4.517956      3.752985
  H     -10.075411      6.333140      3.528808
  H     -12.427621      6.200571      5.657955
  H     -12.761002      4.879900      6.843629
  H     -13.284215      6.556988      7.158078
  H      -9.059169      6.535682      8.846993
  H      -6.084738      4.636475      8.974665
  H      -6.635725      2.078954      5.505693
  H      -6.840252      0.992184      6.904445
  H      -8.680538      2.610424      5.883910
  H     -11.432746      4.550551      5.366823
  N      -2.473512      3.207598      3.446057
  H      -2.981992      3.979749      3.005764
  H      -2.258022      2.543433      2.696451
  H      -1.574170      3.598118      3.741725
  N      -5.098105      1.518365      3.762223
  N      -5.920683      1.100455      3.054455
98
Coordinates from ORCA-job orca E -6771.290934207289
  N      -2.867866      0.502520      4.394328
  Mo     -3.639125      2.272157      5.060144
  N      -4.878431      1.433439      6.353944
  C      -4.385818      0.666973      7.494078
  C      -2.918502      0.317010      7.284050
  N      -2.217664      1.455717      6.620950
  C      -1.009748      0.979251      5.912876
  C      -1.441532      0.298397      4.592648
  C      -1.842818      2.472773      7.640595
  C      -1.855253      3.823652      6.945690
  N      -3.077076      3.828044      6.171197
  H      -0.856463      0.731484      3.760948
  H      -1.201041     -0.775513      4.640258
  H      -0.375752      1.849829      5.704034
  H      -0.445923      0.282600      6.555119
  H      -1.839221      4.638968      7.685071
  H      -0.966663      3.943694      6.293526
  H      -2.623025      2.485859      8.410986
  H      -0.872670      2.227786      8.100337
  H      -4.971238     -0.261547      7.632137
  H      -4.503257      1.262465      8.416866
  H      -2.824378     -0.566905      6.645410
  H      -2.434160      0.096623      8.248620
  C       0.350533     -1.684549     -2.123533
  C      -1.145814     -1.486294     -2.078331
  O      -1.790774     -1.427424     -3.128506
  C      -1.849162     -1.356842     -0.767338
  C      -3.238539     -1.150023     -0.823876
  C      -4.031575     -1.013679      0.309453
  O      -5.359194     -0.823440      0.156502
  C      -3.424268     -1.057923      1.604591
  C      -4.233658     -0.879465      2.785172
  O      -5.503259     -0.793517      2.717623
  C      -3.642566     -0.717276      4.186328
  C      -2.030594     -1.285906      1.658212
  C      -1.248944     -1.434627      0.520429
  O       0.099002     -1.661221      0.635753
  C     -10.047673      9.262322      5.697643
  C      -9.849397      7.990436      4.915759
  O     -10.783233      7.571888      4.176463
  C      -8.599779      7.256572      5.025749
  C      -7.582202      7.611313      5.942188
  C      -6.413178      6.882544      6.067957
  O      -5.451878      7.215977      6.985556
  C      -6.197161      5.730263      5.254154
  C      -5.070500      4.850128      5.386803
  O      -5.022216      3.776141      4.678514
  C      -3.883009      5.028535      6.281468
  C      -7.204063      5.387676      4.320775
  C      -8.380588      6.109873      4.201739
  O      -9.312669      5.697108      3.318445
  C     -12.457102      6.060608      6.877965
  C     -11.137809      6.371356      7.553903
  O     -11.034647      7.410843      8.215341
  C      -9.988871      5.433294      7.449319
  C      -8.907796      5.698955      8.308447
  C      -7.762882      4.918409      8.337538
  O      -6.754558      5.273174      9.164559
  C      -7.665246      3.778283      7.480265
  C      -6.431657      3.005231      7.472329
  O      -5.488437      3.291971      8.254129
  C      -6.269392      1.811239      6.515573
  C      -8.749406      3.506147      6.625027
  C      -9.882444      4.310793      6.579838
  O     -10.815470      3.951234      5.647017
  H       0.865421     -0.859541     -1.614676
  H       0.666769     -1.735357     -3.170703
  H       0.631573     -2.608976     -1.602848
  H      -3.709002     -1.103628     -1.805257
  H      -5.740623     -0.821263      1.084275
  H      -4.517876     -0.706038      4.857253
  H      -3.047423     -1.618873      4.422952
  H      -1.546057     -1.366919      2.630573
  H       0.329733     -1.693945      1.580785
  H     -10.213168      9.006158      6.756350
  H      -9.179939      9.928584      5.620955
  H     -10.942062      9.771661      5.323979
  H      -7.737616      8.465034      6.602894
  H      -5.781973      7.949526      7.533770
  H      -3.326223      5.939953      5.984159
  H      -4.206270      5.182500      7.324848
  H      -7.069143      4.506951      3.696277
  H     -10.098121      6.314415      3.465765
  H     -12.394966      6.338734      5.811773
  H     -12.746662      5.006934      6.982447
  H     -13.229422      6.693932      7.328345
  H      -8.978407      6.559990      8.971342
  H      -6.041267      4.580181      9.008179
  H      -6.685525      2.080600      5.538175
  H      -6.879072      0.984236      6.929671
  H      -8.724138      2.659392      5.941424
  H     -11.426476      4.689581      5.477521
  N      -2.478181      3.200157      3.407669
  H      -2.985303      3.974995      2.967858
  H      -2.265562      2.532957      2.658300
  H      -1.576378      3.588634      3.701345
  N      -5.139038      1.535517      3.714377
  N      -5.912052      1.145086      3.039420
98
Coordinates from ORCA-job orca E -6771.305610451571
  N      -2.897768      0.483322      4.376666
  Mo     -3.668437      2.269837      5.050021
  N      -4.890523      1.440645      6.385636
  C      -4.374020      0.677596      7.520834
  C      -2.915292      0.321337      7.281891
  N      -2.221334      1.457426      6.601749
  C      -1.021717      0.978408      5.879237
  C      -1.466529      0.290876      4.567986
  C      -1.831017      2.484114      7.610367
  C      -1.843787      3.826600      6.903395
  N      -3.074084      3.836207      6.141212
  H      -0.885236      0.719814      3.729888
  H      -1.222323     -0.783280      4.614389
  H      -0.391531      1.851375      5.663711
  H      -0.447249      0.287092      6.520033
  H      -1.813376      4.649447      7.635787
  H      -0.957212      3.934596      6.244578
  H      -2.602541      2.501967      8.390433
  H      -0.856104      2.235773      8.061012
  H      -4.958713     -0.249505      7.676391
  H      -4.469803      1.276898      8.444393
  H      -2.829913     -0.564501      6.643181
  H      -2.409581      0.104372      8.237543
  C       0.397649     -1.685680     -2.116775
  C      -1.103517     -1.517377     -2.075065
  O      -1.744630     -1.478205     -3.128563
  C      -1.820543     -1.393134     -0.767553
  C      -3.213902     -1.216260     -0.836229
  C      -4.016603     -1.087478      0.292543
  O      -5.346798     -0.926009      0.136461
  C      -3.416404     -1.109467      1.592315
  C      -4.241305     -0.943288      2.764402
  O      -5.510261     -0.882511      2.671085
  C      -3.658073     -0.752562      4.171309
  C      -2.017753     -1.307528      1.658631
  C      -1.227372     -1.448638      0.525544
  O       0.127281     -1.646948      0.646113
  C      -9.997015      9.332978      5.807354
  C      -9.821618      8.072158      5.000824
  O     -10.775642      7.672718      4.272615
  C      -8.577996      7.323913      5.075532
  C      -7.540657      7.659589      5.977970
  C      -6.380331      6.913670      6.078311
  O      -5.401660      7.215718      6.991501
  C      -6.190128      5.765542      5.250885
  C      -5.071643      4.875381      5.372681
  O      -5.043232      3.790324      4.671586
  C      -3.870517      5.044120      6.248890
  C      -7.215682      5.441348      4.328331
  C      -8.386482      6.179489      4.236274
  O      -9.343402      5.786201      3.371048
  C     -12.501020      5.984550      6.796607
  C     -11.199371      6.329181      7.492274
  O     -11.124321      7.386868      8.129665
  C     -10.033109      5.406045      7.430797
  C      -8.967377      5.706070      8.299442
  C      -7.810789      4.941970      8.356971
  O      -6.812683      5.331725      9.181167
  C      -7.688465      3.783734      7.522433
  C      -6.446573      3.024289      7.526605
  O      -5.503650      3.324883      8.307674
  C      -6.278075      1.825966      6.573229
  C      -8.759106      3.479262      6.658373
  C      -9.900755      4.268493      6.583435
  O     -10.815565      3.884072      5.639454
  H       0.898807     -0.847967     -1.610441
  H       0.714367     -1.735769     -3.165145
  H       0.700257     -2.601663     -1.588935
  H      -3.677627     -1.186933     -1.823354
  H      -5.722812     -0.917240      1.071396
  H      -4.531891     -0.760163      4.844986
  H      -3.039679     -1.637086      4.416267
  H      -1.536322     -1.371732      2.636119
  H       0.349560     -1.668444      1.594302
  H     -10.144063      9.065538      6.867922
  H      -9.124526      9.995987      5.727328
  H     -10.894792      9.855583      5.456837
  H      -7.675208      8.508642      6.652500
  H      -5.718733      7.943259      7.556578
  H      -3.307172      5.948749      5.939633
  H      -4.179082      5.212444      7.295457
  H      -7.101378      4.561266      3.696240
  H     -10.118211      6.417151      3.551590
  H     -12.422399      6.235828      5.722058
  H     -12.779235      4.927549      6.917313
  H     -13.292499      6.618194      7.215055
  H      -9.058685      6.582858      8.941641
  H      -6.091424      4.636365      9.041711
  H      -6.713908      2.089989      5.601866
  H      -6.880482      0.996649      6.995936
  H      -8.709205      2.621781      5.986470
  H     -11.422855      4.619724      5.442593
  N      -2.495643      3.196242      3.359803
  H      -3.005914      3.972405      2.924377
  H      -2.298651      2.522598      2.610903
  H      -1.587084      3.581717      3.638008
  N      -5.186598      1.569531      3.695333
  N      -5.973868      1.167931      3.011121
98
Coordinates from ORCA-job orca E -6771.313747747718
  N      -2.937704      0.442929      4.345998
  Mo     -3.733646      2.230503      5.031536
  N      -4.947474      1.395604      6.387153
  C      -4.418051      0.634207      7.517164
  C      -2.961935      0.283134      7.264747
  N      -2.276446      1.427652      6.586852
  C      -1.071841      0.964453      5.862294
  C      -1.503966      0.275832      4.548883
  C      -1.897558      2.460880      7.596014
  C      -1.914938      3.800685      6.886239
  N      -3.140787      3.807735      6.118959
  H      -0.919036      0.711771      3.716102
  H      -1.245148     -0.795404      4.590314
  H      -0.452016      1.846997      5.655538
  H      -0.488502      0.280392      6.503663
  H      -1.890464      4.625425      7.617206
  H      -1.022549      3.912339      6.235463
  H      -2.671583      2.469210      8.374093
  H      -0.922982      2.216199      8.049957
  H      -4.999759     -0.293925      7.677748
  H      -4.506696      1.231393      8.443126
  H      -2.869892     -0.597822      6.619974
  H      -2.445091      0.066199      8.214993
  C       0.552191     -1.620370     -2.070674
  C      -0.952221     -1.482509     -2.063307
  O      -1.567337     -1.450531     -3.131550
  C      -1.708295     -1.379491     -0.773276
  C      -3.101218     -1.232547     -0.879217
  C      -3.935498     -1.125715      0.230645
  O      -5.262073     -0.992619      0.042827
  C      -3.366705     -1.140899      1.546403
  C      -4.226441     -1.002018      2.702474
  O      -5.487621     -0.977160      2.573385
  C      -3.674110     -0.803874      4.122214
  C      -1.966312     -1.308690      1.647954
  C      -1.147052     -1.428101      0.533842
  O       0.210480     -1.598806      0.682575
  C     -10.143924      9.234668      5.636531
  C      -9.916348      7.977197      4.840697
  O     -10.840205      7.557560      4.082395
  C      -8.665875      7.249861      4.953566
  C      -7.656553      7.602979      5.882361
  C      -6.490346      6.871356      6.014289
  O      -5.538500      7.187525      6.952700
  C      -6.265355      5.721158      5.195345
  C      -5.141498      4.844345      5.340435
  O      -5.107586      3.755370      4.642447
  C      -3.944569      5.012288      6.221309
  C      -7.264910      5.379430      4.249298
  C      -8.440668      6.103707      4.124491
  O      -9.373653      5.703173      3.236794
  C     -12.365216      6.272098      7.070771
  C     -11.030765      6.514956      7.746328
  O     -10.886878      7.536628      8.430227
  C      -9.913635      5.537565      7.618430
  C      -8.813540      5.754235      8.468291
  C      -7.697610      4.930500      8.467216
  O      -6.653802      5.232336      9.272880
  C      -7.657080      3.797132      7.594391
  C      -6.450231      2.988486      7.558967
  O      -5.489404      3.244290      8.335903
  C      -6.325334      1.799293      6.586985
  C      -8.760679      3.575248      6.744658
  C      -9.860178      4.426135      6.725847
  O     -10.816593      4.122655      5.791440
  H       1.027260     -0.777602     -1.546945
  H       0.891599     -1.657546     -3.112465
  H       0.863723     -2.532078     -1.539753
  H      -3.537655     -1.208561     -1.878990
  H      -5.653601     -0.987053      0.978358
  H      -4.556562     -0.839220      4.783632
  H      -3.035545     -1.671520      4.373879
  H      -1.506955     -1.367808      2.636021
  H       0.407011     -1.621164      1.636731
  H     -10.319382      8.967249      6.693985
  H      -9.283135      9.916576      5.585781
  H     -11.039959      9.738318      5.254925
  H      -7.817722      8.453309      6.549797
  H      -5.885739      7.907744      7.509880
  H      -3.380790      5.918845      5.917168
  H      -4.256987      5.182941      7.267074
  H      -7.123294      4.497756      3.624648
  H     -10.154080      6.340513      3.398007
  H     -12.301523      6.566936      6.005749
  H     -12.697717      5.226385      7.147323
  H     -13.111443      6.927109      7.536757
  H      -8.844813      6.612251      9.141067
  H      -5.981242      4.496896      9.085290
  H      -6.768687      2.081809      5.623686
  H      -6.940433      0.976048      7.005020
  H      -8.767680      2.741767      6.041884
  H     -11.381252      4.899133      5.629957
  N      -2.526974      3.175757      3.325751
  H      -3.041578      3.950486      2.894027
  H      -2.330696      2.501913      2.577428
  H      -1.620074      3.563224      3.604697
  N      -5.242345      1.569525      3.636629
  N      -6.024667      1.171402      2.939643
98
Coordinates from ORCA-job orca E -6771.319761878660
  N      -2.963514      0.418610      4.349069
  Mo     -3.752840      2.216651      5.050069
  N      -4.938369      1.397492      6.449182
  C      -4.380815      0.647949      7.572584
  C      -2.934769      0.288144      7.282886
  N      -2.261420      1.426099      6.583684
  C      -1.072615      0.961245      5.835511
  C      -1.526065      0.264852      4.534764
  C      -1.862431      2.469869      7.574767
  C      -1.882608      3.798316      6.847313
  N      -3.119267      3.808091      6.101734
  H      -0.951223      0.694700      3.691327
  H      -1.261520     -0.805279      4.575992
  H      -0.459189      1.845037      5.616258
  H      -0.473284      0.284346      6.470046
  H      -1.839266      4.632701      7.566448
  H      -0.997439      3.896087      6.184480
  H      -2.622499      2.486460      8.366121
  H      -0.881916      2.222348      8.014276
  H      -4.960067     -0.277814      7.754136
  H      -4.445724      1.249998      8.496477
  H      -2.858118     -0.593880      6.637607
  H      -2.390374      0.073560      8.218455
  C       0.533190     -1.599149     -2.073697
  C      -0.971080     -1.471797     -2.060893
  O      -1.588898     -1.440054     -3.126402
  C      -1.729399     -1.378383     -0.768166
  C      -3.121194     -1.243227     -0.874942
  C      -3.956389     -1.146163      0.237348
  O      -5.282134     -1.027105      0.051090
  C      -3.384176     -1.158729      1.552468
  C      -4.248921     -1.031312      2.713381
  O      -5.502422     -1.027262      2.579065
  C      -3.695635     -0.828702      4.131761
  C      -1.983468     -1.314953      1.653340
  C      -1.166075     -1.425890      0.537635
  O       0.194410     -1.586928      0.681297
  C     -10.034417      9.346483      5.742162
  C      -9.848355      8.079175      4.951817
  O     -10.805612      7.671442      4.225413
  C      -8.610688      7.328152      5.032118
  C      -7.567211      7.672442      5.927125
  C      -6.413966      6.917565      6.033815
  O      -5.427215      7.221767      6.941677
  C      -6.234212      5.752953      5.222840
  C      -5.123394      4.860316      5.354023
  O      -5.118225      3.759742      4.668338
  C      -3.907916      5.019757      6.205984
  C      -7.265927      5.420743      4.307692
  C      -8.430896      6.166711      4.208083
  O      -9.394952      5.778094      3.349768
  C     -12.452766      6.096431      6.905747
  C     -11.137124      6.407922      7.590154
  O     -11.032427      7.464642      8.226962
  C      -9.988045      5.463915      7.521111
  C      -8.909458      5.754251      8.375695
  C      -7.766667      4.969326      8.427760
  O      -6.751245      5.343052      9.238104
  C      -7.675517      3.800400      7.601598
  C      -6.452058      3.016884      7.600938
  O      -5.494024      3.309217      8.371044
  C      -6.310531      1.804917      6.661291
  C      -8.759417      3.508950      6.745565
  C      -9.885362      4.319641      6.676847
  O     -10.818400      3.945423      5.742682
  H       1.006002     -0.757357     -1.546665
  H       0.867219     -1.629289     -3.117167
  H       0.854678     -2.509453     -1.546566
  H      -3.556315     -1.220835     -1.875088
  H      -5.668372     -1.022833      0.994202
  H      -4.573826     -0.874761      4.797904
  H      -3.045655     -1.687992      4.381657
  H      -1.521839     -1.373191      2.639498
  H       0.390230     -1.611875      1.635733
  H     -10.181818      9.101889      6.806052
  H      -9.164938     10.014231      5.662220
  H     -10.931691      9.861275      5.379218
  H      -7.691044      8.532946      6.589089
  H      -5.748658      7.948326      7.506256
  H      -3.337077      5.915781      5.883415
  H      -4.195906      5.209440      7.256124
  H      -7.158009      4.529420      3.690611
  H     -10.157441      6.440446      3.527434
  H     -12.383731      6.340342      5.827916
  H     -12.756462      5.045874      7.021925
  H     -13.224936      6.750043      7.328908
  H      -8.981882      6.638903      9.009298
  H      -6.049496      4.619281      9.094266
  H      -6.769930      2.060872      5.697581
  H      -6.915850      0.983920      7.098789
  H      -8.725024      2.649800      6.075815
  H     -11.400260      4.698903      5.535758
  N      -2.538312      3.156331      3.297751
  H      -3.060926      3.929866      2.875140
  H      -2.364170      2.474578      2.551974
  H      -1.624880      3.540420      3.556899
  N      -5.284700      1.601936      3.650953
  N      -6.075572      1.223096      2.970227
98
Coordinates from ORCA-job orca E -6771.323716772797
  N      -2.989783      0.382055      4.353089
  Mo     -3.799922      2.172387      5.059114
  N      -4.964336      1.364146      6.480006
  C      -4.387480      0.631917      7.602209
  C      -2.944283      0.276193      7.292667
  N      -2.286802      1.416008      6.584336
  C      -1.099857      0.964729      5.827734
  C      -1.551315      0.255003      4.535125
  C      -1.893770      2.474435      7.560184
  C      -1.920527      3.790954      6.811639
  N      -3.157548      3.787592      6.070021
  H      -0.983478      0.683232      3.686175
  H      -1.269742     -0.810929      4.582884
  H      -0.500488      1.855777      5.600876
  H      -0.484035      0.301525      6.460906
  H      -1.878007      4.635978      7.518096
  H      -1.035298      3.884596      6.148472
  H      -2.651073      2.496046      8.353642
  H      -0.911315      2.236031      8.000280
  H      -4.959390     -0.295377      7.798849
  H      -4.444375      1.239641      8.522756
  H      -2.872762     -0.604168      6.644805
  H      -2.383517      0.063056      8.218896
  C       0.576839     -1.507791     -2.063203
  C      -0.928198     -1.408254     -2.056398
  O      -1.542767     -1.373507     -3.122490
  C      -1.694028     -1.345831     -0.764335
  C      -3.086150     -1.238376     -0.875127
  C      -3.926957     -1.172001      0.236581
  O      -5.254768     -1.086023      0.048784
  C      -3.356236     -1.183724      1.549833
  C      -4.236860     -1.082672      2.706680
  O      -5.482468     -1.114733      2.552992
  C      -3.703462     -0.871492      4.131089
  C      -1.955163     -1.313823      1.655301
  C      -1.132592     -1.397964      0.541214
  O       0.229900     -1.534950      0.686933
  C     -10.032776      9.350210      5.705961
  C      -9.853222      8.090596      4.903463
  O     -10.808079      7.705850      4.159944
  C      -8.626851      7.325676      4.985741
  C      -7.581432      7.662091      5.881193
  C      -6.436761      6.896959      5.990365
  O      -5.446670      7.195091      6.896244
  C      -6.268006      5.726971      5.186111
  C      -5.164038      4.829053      5.325981
  O      -5.166133      3.717289      4.659134
  C      -3.946354      4.997026      6.168530
  C      -7.301892      5.401133      4.271166
  C      -8.457886      6.159480      4.164862
  O      -9.423915      5.777883      3.306234
  C     -12.396172      6.169349      6.946199
  C     -11.082626      6.456365      7.642913
  O     -10.969272      7.504790      8.291839
  C      -9.947714      5.496594      7.572785
  C      -8.862692      5.767445      8.426022
  C      -7.732610      4.963710      8.474046
  O      -6.708390      5.316185      9.282179
  C      -7.661957      3.797311      7.644352
  C      -6.452313      2.994962      7.643144
  O      -5.490839      3.269677      8.415084
  C      -6.328920      1.783173      6.703458
  C      -8.751132      3.527098      6.788199
  C      -9.864132      4.354556      6.725584
  O     -10.807940      3.997203      5.796311
  H       1.031209     -0.666373     -1.520721
  H       0.916262     -1.517163     -3.104857
  H       0.912099     -2.418159     -1.545890
  H      -3.518113     -1.214647     -1.876089
  H      -5.644023     -1.105576      0.990118
  H      -4.587608     -0.933545      4.787815
  H      -3.042207     -1.720893      4.386774
  H      -1.495907     -1.374060      2.641300
  H       0.423621     -1.569870      1.641252
  H     -10.193706      9.098580      6.766990
  H      -9.154475     10.007832      5.644099
  H     -10.918434      9.880502      5.338093
  H      -7.696190      8.526783      6.538417
  H      -5.766045      7.917985      7.466159
  H      -3.377037      5.890643      5.836502
  H      -4.227319      5.199309      7.218599
  H      -7.202431      4.505524      3.659939
  H     -10.180433      6.450668      3.478442
  H     -12.316077      6.418887      5.871076
  H     -12.714633      5.122179      7.048995
  H     -13.162281      6.830275      7.368118
  H      -8.919840      6.652199      9.060028
  H      -6.019370      4.581954      9.133189
  H      -6.795137      2.041686      5.744032
  H      -6.938841      0.966923      7.144097
  H      -8.729215      2.672442      6.113263
  H     -11.371562      4.762851      5.586320
  N      -2.574503      3.109716      3.279301
  H      -3.109687      3.874657      2.858364
  H      -2.407082      2.420776      2.539494
  H      -1.662715      3.501213      3.530052
  N      -5.323747      1.578636      3.641017
  N      -6.125983      1.211227      2.957999
98
Coordinates from ORCA-job orca E -6771.326341668281
  N      -3.022700      0.346082      4.355993
  Mo     -3.841799      2.124909      5.075140
  N      -4.973191      1.333322      6.521787
  C      -4.370699      0.620282      7.641601
  C      -2.934137      0.263233      7.301204
  N      -2.295635      1.400888      6.575146
  C      -1.119210      0.958067      5.799142
  C      -1.583039      0.236952      4.518606
  C      -1.895526      2.472253      7.531032
  C      -1.931772      3.775657      6.760819
  N      -3.177421      3.761350      6.034328
  H      -1.028892      0.660799      3.658372
  H      -1.289507     -0.826238      4.571098
  H      -0.532367      1.853314      5.557606
  H      -0.483886      0.305670      6.424442
  H      -1.881459      4.631285      7.453919
  H      -1.053046      3.862623      6.088285
  H      -2.643149      2.505115      8.333077
  H      -0.907978      2.240388      7.963833
  H      -4.934658     -0.307504      7.859465
  H      -4.412059      1.235805      8.557353
  H      -2.880215     -0.617118      6.651775
  H      -2.351145      0.049382      8.213650
  C       0.619829     -1.407966     -2.015544
  C      -0.885212     -1.323635     -2.028747
  O      -1.486916     -1.271670     -3.100605
  C      -1.668174     -1.297194     -0.743987
  C      -3.058840     -1.204222     -0.869748
  C      -3.915569     -1.170176      0.232521
  O      -5.240266     -1.097091      0.021270
  C      -3.358359     -1.198042      1.551518
  C      -4.250671     -1.127106      2.708203
  O      -5.492700     -1.194545      2.553234
  C      -3.725029     -0.911684      4.134733
  C      -1.958544     -1.313529      1.670490
  C      -1.120781     -1.368860      0.565569
  O       0.239951     -1.494426      0.726843
  C     -10.012786      9.371384      5.694464
  C      -9.854164      8.095117      4.913770
  O     -10.826142      7.695752      4.200513
  C      -8.632528      7.325532      4.987788
  C      -7.568435      7.667410      5.858153
  C      -6.431280      6.891935      5.961738
  O      -5.420693      7.203391      6.839285
  C      -6.290498      5.702771      5.179793
  C      -5.193846      4.796156      5.318651
  O      -5.212631      3.673946      4.671729
  C      -3.963199      4.970767      6.138655
  C      -7.343678      5.372825      4.288523
  C      -8.489880      6.145795      4.184140
  O      -9.470365      5.772660      3.338298
  C     -12.369284      6.202519      6.936332
  C     -11.051990      6.483665      7.627729
  O     -10.932114      7.534968      8.270223
  C      -9.924206      5.514970      7.564956
  C      -8.830868      5.790426      8.407634
  C      -7.708473      4.976183      8.464947
  O      -6.678203      5.323626      9.267959
  C      -7.651376      3.798441      7.653931
  C      -6.447923      2.988512      7.669093
  O      -5.481786      3.281202      8.427381
  C      -6.334247      1.757248      6.755435
  C      -8.745506      3.524612      6.805932
  C      -9.852681      4.358563      6.736117
  O     -10.806176      3.988410      5.822913
  H       1.056260     -0.575091     -1.446176
  H       0.975787     -1.390683     -3.051414
  H       0.955373     -2.325910     -1.512264
  H      -3.478847     -1.165028     -1.875196
  H      -5.648310     -1.136474      0.952282
  H      -4.610220     -0.985504      4.788695
  H      -3.056343     -1.756538      4.389412
  H      -1.510296     -1.388004      2.660515
  H       0.423369     -1.548848      1.682119
  H     -10.147446      9.144998      6.765669
  H      -9.135165     10.025864      5.598325
  H     -10.905070      9.896397      5.335524
  H      -7.661807      8.546274      6.499256
  H      -5.726878      7.932771      7.408055
  H      -3.398440      5.861869      5.792255
  H      -4.224488      5.182951      7.192092
  H      -7.264933      4.465366      3.691778
  H     -10.200783      6.477188      3.487630
  H     -12.289560      6.439935      5.858466
  H     -12.697805      5.159725      7.049763
  H     -13.127865      6.875290      7.352843
  H      -8.877606      6.685609      9.027672
  H      -6.000642      4.579247      9.131405
  H      -6.810850      1.996022      5.796451
  H      -6.940920      0.949526      7.216881
  H      -8.732343      2.660885      6.142753
  H     -11.361242      4.754287      5.595154
  N      -2.626259      3.053225      3.256551
  H      -3.178327      3.809785      2.843286
  H      -2.474227      2.356361      2.521356
  H      -1.713405      3.451550      3.489299
  N      -5.370527      1.551393      3.656270
  N      -6.194608      1.206977      2.983738
98
Coordinates from ORCA-job orca E -6771.328289945704
  N      -3.039517      0.312376      4.376645
  Mo     -3.869255      2.077347      5.099089
  N      -4.983273      1.306921      6.555638
  C      -4.369127      0.610132      7.679235
  C      -2.936599      0.249093      7.324504
  N      -2.308190      1.383423      6.587561
  C      -1.135104      0.945414      5.805346
  C      -1.600539      0.213105      4.532889
  C      -1.909131      2.466097      7.528024
  C      -1.944969      3.756516      6.736954
  N      -3.192052      3.732541      6.011072
  H      -1.050311      0.629336      3.666417
  H      -1.300635     -0.848153      4.595811
  H      -0.556031      1.842448      5.553326
  H      -0.489391      0.301935      6.429220
  H      -1.894151      4.621967      7.417567
  H      -1.066267      3.836158      6.064003
  H      -2.656366      2.513691      8.329587
  H      -0.922025      2.239611      7.965141
  H      -4.928802     -0.316637      7.912464
  H      -4.403657      1.234101      8.589193
  H      -2.897974     -0.631096      6.673945
  H      -2.343481      0.031816      8.229609
  C       0.620053     -1.283323     -2.010982
  C      -0.884951     -1.207736     -2.023768
  O      -1.488284     -1.126010     -3.092169
  C      -1.666193     -1.226501     -0.736890
  C      -3.057534     -1.142185     -0.858052
  C      -3.913208     -1.148465      0.245609
  O      -5.239349     -1.086671      0.036388
  C      -3.353597     -1.203310      1.559971
  C      -4.250217     -1.164629      2.718015
  O      -5.488385     -1.262510      2.558108
  C      -3.734321     -0.947909      4.149175
  C      -1.954461     -1.313107      1.674926
  C      -1.115751     -1.333211      0.568501
  O       0.243844     -1.455951      0.727739
  C      -9.993014      9.371829      5.628496
  C      -9.836628      8.103672      4.834405
  O     -10.793300      7.735773      4.084967
  C      -8.626926      7.317182      4.927724
  C      -7.562492      7.661047      5.796760
  C      -6.430230      6.880828      5.911846
  O      -5.417185      7.206348      6.780386
  C      -6.297517      5.678699      5.148386
  C      -5.210388      4.763363      5.302127
  O      -5.240436      3.631180      4.677166
  C      -3.976253      4.943182      6.115678
  C      -7.351576      5.345371      4.259858
  C      -8.490947      6.125803      4.140598
  O      -9.475115      5.741304      3.304233
  C     -12.346789      6.226665      6.967053
  C     -11.023675      6.503433      7.649016
  O     -10.894086      7.559436      8.281746
  C      -9.901880      5.527800      7.588313
  C      -8.801673      5.806074      8.421584
  C      -7.682811      4.987221      8.483630
  O      -6.651280      5.340675      9.282078
  C      -7.632919      3.801314      7.682112
  C      -6.435767      2.979485      7.699882
  O      -5.464209      3.260610      8.454412
  C      -6.341066      1.740768      6.796126
  C      -8.733040      3.526096      6.842910
  C      -9.838421      4.361866      6.771836
  O     -10.798209      3.981831      5.870486
  H       1.048623     -0.466411     -1.413600
  H       0.979587     -1.231367     -3.044276
  H       0.958160     -2.214752     -1.535274
  H      -3.480343     -1.078108     -1.860940
  H      -5.648079     -1.163128      0.960029
  H      -4.624450     -1.028025      4.795028
  H      -3.065895     -1.792899      4.406506
  H      -1.505905     -1.414757      2.661833
  H       0.429495     -1.540254      1.680193
  H     -10.158045      9.132424      6.693454
  H      -9.102001     10.011715      5.563149
  H     -10.866092      9.917882      5.254381
  H      -7.649034      8.551633      6.422016
  H      -5.723515      7.937950      7.345929
  H      -3.412641      5.832370      5.763457
  H      -4.230960      5.161319      7.169679
  H      -7.280984      4.426765      3.679212
  H     -10.210009      6.438139      3.454782
  H     -12.269198      6.449722      5.886122
  H     -12.685374      5.189163      7.096393
  H     -13.096233      6.912384      7.378609
  H      -8.840859      6.708332      9.031758
  H      -5.970790      4.599996      9.149843
  H      -6.821713      1.974697      5.838420
  H      -6.950852      0.941363      7.267919
  H      -8.727169      2.657742      6.185892
  H     -11.345440      4.747290      5.625149
  N      -2.653101      2.989829      3.254380
  H      -3.217599      3.738320      2.844247
  H      -2.510394      2.284941      2.525588
  H      -1.741108      3.394462      3.476221
  N      -5.390586      1.517154      3.672049
  N      -6.234614      1.205204      3.008176
98
Coordinates from ORCA-job orca E -6771.329503702365
  N      -3.050392      0.268142      4.414176
  Mo     -3.886389      2.023672      5.131771
  N      -4.979905      1.279591      6.603532
  C      -4.352383      0.602932      7.734369
  C      -2.924960      0.235338      7.365015
  N      -2.307414      1.362336      6.608698
  C      -1.138629      0.921616      5.821292
  C      -1.610403      0.171301      4.562250
  C      -1.907366      2.460525      7.529518
  C      -1.943914      3.735627      6.714778
  N      -3.193886      3.699708      5.989673
  H      -1.063916      0.573130      3.686475
  H      -1.310158     -0.889018      4.641135
  H      -0.566246      1.817939      5.552212
  H      -0.483704      0.288964      6.446758
  H      -1.892980      4.612693      7.380509
  H      -1.066311      3.805967      6.039742
  H      -2.654984      2.526452      8.329631
  H      -0.920859      2.241156      7.972280
  H      -4.907264     -0.320965      7.989200
  H      -4.378110      1.241557      8.634279
  H      -2.903948     -0.648244      6.717915
  H      -2.320868      0.019117      8.263153
  C       0.575225     -1.097463     -2.022736
  C      -0.931111     -1.040309     -2.016473
  O      -1.548308     -0.924068     -3.073834
  C      -1.696869     -1.120942     -0.721926
  C      -3.091625     -1.055593     -0.825800
  C      -3.934780     -1.120070      0.284982
  O      -5.266076     -1.085126      0.094632
  C      -3.361631     -1.206456      1.588847
  C      -4.253696     -1.211419      2.750177
  O      -5.488415     -1.341094      2.586530
  C      -3.742862     -0.993657      4.184440
  C      -1.960667     -1.301304      1.687907
  C      -1.131160     -1.270236      0.573366
  O       0.230298     -1.381722      0.717648
  C      -9.966729      9.371976      5.573453
  C      -9.828016      8.090653      4.796636
  O     -10.804037      7.707755      4.081594
  C      -8.618944      7.299192      4.888049
  C      -7.542269      7.653250      5.738537
  C      -6.414699      6.866050      5.861459
  O      -5.389019      7.204999      6.709955
  C      -6.300715      5.644712      5.126905
  C      -5.221387      4.722088      5.293550
  O      -5.264570      3.577643      4.694330
  C      -3.981072      4.910436      6.096338
  C      -7.364927      5.301316      4.254689
  C      -8.496917      6.090890      4.123707
  O      -9.484080      5.699997      3.293320
  C     -12.294010      6.259202      6.886810
  C     -10.986945      6.525231      7.604128
  O     -10.861471      7.582708      8.235540
  C      -9.874743      5.538236      7.570692
  C      -8.777226      5.818912      8.407095
  C      -7.666109      4.991659      8.488139
  O      -6.637399      5.348913      9.289139
  C      -7.619293      3.794886      7.702051
  C      -6.426783      2.965249      7.736831
  O      -5.454135      3.252671      8.486927
  C      -6.338783      1.713419      6.850522
  C      -8.717663      3.516140      6.861833
  C      -9.817248      4.358641      6.773956
  O     -10.780733      3.968693      5.880233
  H       0.999494     -0.299219     -1.397209
  H       0.924677     -1.000273     -3.056450
  H       0.928181     -2.043399     -1.587507
  H      -3.527344     -0.962913     -1.821269
  H      -5.661373     -1.222579      1.013014
  H      -4.636982     -1.073032      4.824209
  H      -3.078438     -1.840835      4.446531
  H      -1.502249     -1.434720      2.666805
  H       0.426333     -1.502592      1.664178
  H     -10.102649      9.148748      6.645342
  H      -9.079252     10.012667      5.473649
  H     -10.850592      9.910554      5.213386
  H      -7.616181      8.557941      6.345408
  H      -5.686323      7.945210      7.269115
  H      -3.422719      5.799402      5.736201
  H      -4.228542      5.132555      7.151695
  H      -7.307229      4.369539      3.693339
  H     -10.201856      6.419821      3.408983
  H     -12.182148      6.472422      5.806852
  H     -12.648544      5.226569      7.015234
  H     -13.046245      6.957238      7.272118
  H      -8.811055      6.731760      9.002110
  H      -5.960157      4.604795      9.171030
  H      -6.826353      1.931494      5.892578
  H      -6.942481      0.919878      7.339037
  H      -8.715819      2.639388      6.215407
  H     -11.319001      4.734615      5.614140
  N      -2.684374      2.909981      3.252162
  H      -3.262109      3.649414      2.844052
  H      -2.552862      2.194697      2.531550
  H      -1.771866      3.322737      3.455622
  N      -5.408135      1.460332      3.711146
  N      -6.273362      1.178783      3.064950
98
Coordinates from ORCA-job orca E -6771.330360312284
  N      -3.066653      0.236814      4.434744
  Mo     -3.895360      1.989228      5.148066
  N      -4.964773      1.272599      6.640249
  C      -4.321378      0.613505      7.775717
  C      -2.902302      0.233501      7.386179
  N      -2.294825      1.349637      6.606619
  C      -1.135891      0.898462      5.810001
  C      -1.625164      0.130229      4.568525
  C      -1.886162      2.460891      7.507282
  C      -1.922437      3.722507      6.672646
  N      -3.177705      3.680631      5.952854
  H      -1.084456      0.512845      3.680797
  H      -1.333787     -0.931371      4.662522
  H      -0.567718      1.790652      5.519881
  H      -0.472880      0.274336      6.435161
  H      -1.866625      4.609164      7.324929
  H      -1.048954      3.781709      5.991950
  H      -2.632078      2.545417      8.307326
  H      -0.900038      2.244599      7.952332
  H      -4.873644     -0.304642      8.054365
  H      -4.332583      1.267944      8.663885
  H      -2.903981     -0.653875      6.743666
  H      -2.284144      0.017822      8.274582
  C       0.566471     -0.989954     -1.978300
  C      -0.939196     -0.909985     -1.976689
  O      -1.549454     -0.740349     -3.030896
  C      -1.711255     -1.034373     -0.689981
  C      -3.105370     -0.951179     -0.796839
  C      -3.954525     -1.054257      0.305803
  O      -5.284234     -0.998024      0.108034
  C      -3.388523     -1.194871      1.609715
  C      -4.278633     -1.234975      2.771550
  O      -5.510239     -1.396051      2.613579
  C      -3.767968     -1.020478      4.206071
  C      -1.988368     -1.306278      1.709608
  C      -1.153369     -1.241566      0.600413
  O       0.205599     -1.375872      0.745610
  C      -9.908862      9.410873      5.549325
  C      -9.788237      8.116464      4.790479
  O     -10.766362      7.736325      4.078747
  C      -8.586614      7.313106      4.884271
  C      -7.488019      7.673129      5.703619
  C      -6.367595      6.873848      5.820852
  O      -5.314468      7.221292      6.631866
  C      -6.286299      5.634010      5.114581
  C      -5.216802      4.700649      5.284728
  O      -5.281104      3.545778      4.709164
  C      -3.966473      4.890983      6.071361
  C      -7.372422      5.284653      4.272134
  C      -8.495759      6.087087      4.146285
  O      -9.508353      5.690816      3.348420
  C     -12.317407      6.207065      6.850347
  C     -11.003466      6.498226      7.545691
  O     -10.873876      7.574379      8.143781
  C      -9.890555      5.511801      7.535007
  C      -8.787363      5.820928      8.354060
  C      -7.674818      4.998501      8.453017
  O      -6.643630      5.375037      9.243036
  C      -7.626608      3.783019      7.698934
  C      -6.425634      2.967378      7.749341
  O      -5.451733      3.292525      8.481224
  C      -6.328313      1.694106      6.894192
  C      -8.730624      3.473466      6.877446
  C      -9.836766      4.306647      6.776457
  O     -10.809578      3.880014      5.909266
  H       0.999414     -0.224537     -1.318492
  H       0.923930     -0.855843     -3.005058
  H       0.901747     -1.958835     -1.581023
  H      -3.535658     -0.813126     -1.789340
  H      -5.687783     -1.169667      1.017412
  H      -4.664981     -1.090005      4.842763
  H      -3.114019     -1.874136      4.472606
  H      -1.535842     -1.485844      2.684280
  H       0.395796     -1.539608      1.686848
  H     -10.037614      9.202991      6.624397
  H      -9.016979     10.042343      5.432145
  H     -10.791009      9.952055      5.189096
  H      -7.536645      8.593709      6.288710
  H      -5.589704      7.974316      7.185034
  H      -3.414106      5.780839      5.706221
  H      -4.203024      5.109941      7.130368
  H      -7.340063      4.339012      3.732612
  H     -10.213654      6.420600      3.466017
  H     -12.213075      6.373502      5.761458
  H     -12.674788      5.182679      7.027522
  H     -13.063940      6.923752      7.211758
  H      -8.819433      6.750611      8.922410
  H      -5.967499      4.629474      9.140975
  H      -6.828481      1.880338      5.936149
  H      -6.913143      0.903925      7.409208
  H      -8.730693      2.578842      6.256161
  H     -11.351632      4.633698      5.616526
  N      -2.721916      2.843944      3.227551
  H      -3.310720      3.577582      2.825183
  H      -2.607648      2.119375      2.513718
  H      -1.806315      3.260969      3.405744
  N      -5.431754      1.419890      3.747308
  N      -6.322573      1.167292      3.124095
98
Coordinates from ORCA-job orca E -6771.330893632918
  N      -3.079013      0.200840      4.454271
  Mo     -3.907040      1.952623      5.153407
  N      -4.959078      1.255900      6.662666
  C      -4.304129      0.609070      7.801598
  C      -2.890349      0.223213      7.399643
  N      -2.292562      1.333346      6.603771
  C      -1.137308      0.875535      5.805272
  C      -1.636503      0.085155      4.582018
  C      -1.885974      2.456887      7.490268
  C      -1.923344      3.708812      6.641745
  N      -3.178609      3.658718      5.918822
  H      -1.098846      0.447999      3.684547
  H      -1.354382     -0.977141      4.694343
  H      -0.576579      1.765645      5.495376
  H      -0.467038      0.263629      6.434373
  H      -1.870950      4.602282      7.284711
  H      -1.050366      3.762877      5.960623
  H      -2.636099      2.551309      8.285317
  H      -0.901879      2.246904      7.942697
  H      -4.854514     -0.303957      8.098494
  H      -4.305489      1.277428      8.679213
  H      -2.905262     -0.666604      6.760472
  H      -2.262250      0.010332      8.281500
  C       0.558393     -0.853962     -1.939687
  C      -0.947150     -0.763655     -1.937384
  O      -1.553126     -0.545793     -2.985634
  C      -1.722895     -0.936861     -0.659781
  C      -3.117431     -0.850403     -0.768198
  C      -3.970371     -0.999974      0.325377
  O      -5.299770     -0.944784      0.122661
  C      -3.408963     -1.184358      1.627987
  C      -4.296125     -1.265250      2.788630
  O      -5.524173     -1.457855      2.632808
  C      -3.788567     -1.051781      4.223981
  C      -2.008406     -1.300618      1.727010
  C      -1.170389     -1.195836      0.623429
  O       0.188225     -1.339940      0.766835
  C      -9.906687      9.400268      5.474082
  C      -9.793209      8.095307      4.732405
  O     -10.772712      7.710451      4.026341
  C      -8.595964      7.285346      4.840596
  C      -7.493516      7.654740      5.650198
  C      -6.375794      6.852458      5.777843
  O      -5.313471      7.213647      6.571298
  C      -6.303076      5.599140      5.094615
  C      -5.234819      4.664381      5.273373
  O      -5.307817      3.502021      4.714383
  C      -3.981340      4.860060      6.054234
  C      -7.393723      5.239152      4.262497
  C      -8.512717      6.045849      4.124427
  O      -9.527137      5.641909      3.332384
  C     -12.254243      6.256719      6.817491
  C     -10.949621      6.525479      7.538791
  O     -10.815949      7.596709      8.144732
  C      -9.849460      5.523783      7.545435
  C      -8.751650      5.827525      8.373077
  C      -7.646191      4.997516      8.486346
  O      -6.624207      5.373115      9.288634
  C      -7.598329      3.778627      7.734247
  C      -6.404547      2.951019      7.787426
  O      -5.430067      3.258155      8.526525
  C      -6.320809      1.675843      6.934268
  C      -8.699606      3.473062      6.907736
  C      -9.800588      4.311999      6.796211
  O     -10.774619      3.877100      5.933730
  H       0.996422     -0.118103     -1.250197
  H       0.918557     -0.681673     -2.959844
  H       0.886373     -1.840551     -1.581698
  H      -3.544048     -0.675400     -1.756429
  H      -5.706954     -1.166894      1.020768
  H      -4.689847     -1.109960      4.855807
  H      -3.145820     -1.911139      4.499147
  H      -1.559222     -1.520383      2.695403
  H       0.374124     -1.543052      1.701315
  H     -10.029469      9.204835      6.552044
  H      -9.014560     10.028514      5.342347
  H     -10.790438      9.938009      5.112695
  H      -7.535023      8.587201      6.216968
  H      -5.581963      7.978785      7.111290
  H      -3.440119      5.758871      5.697034
  H      -4.217701      5.062543      7.116838
  H      -7.366663      4.285426      3.737142
  H     -10.223258      6.384092      3.428992
  H     -12.122539      6.411040      5.729663
  H     -12.637681      5.242378      6.997861
  H     -12.992705      6.992570      7.156389
  H      -8.781233      6.760126      8.936701
  H      -5.944317      4.628939      9.188838
  H      -6.834181      1.858245      5.982426
  H      -6.894899      0.886633      7.461905
  H      -8.703640      2.574326      6.292151
  H     -11.314998      4.627319      5.630753
  N      -2.764636      2.779753      3.199846
  H      -3.360974      3.509726      2.801616
  H      -2.663295      2.048480      2.490841
  H      -1.846496      3.200230      3.355886
  N      -5.456274      1.360546      3.775634
  N      -6.366493      1.124026      3.173312
98
Coordinates from ORCA-job orca E -6771.331390998477
  N      -3.076435      0.161572      4.496053
  Mo     -3.897742      1.921597      5.173309
  N      -4.942733      1.248788      6.699135
  C      -4.284698      0.613379      7.845396
  C      -2.876162      0.214902      7.439168
  N      -2.279331      1.313772      6.626182
  C      -1.127106      0.842212      5.831476
  C      -1.634588      0.029156      4.627344
  C      -1.871890      2.448860      7.497957
  C      -1.900030      3.689849      6.633806
  N      -3.153099      3.638141      5.904888
  H      -1.093574      0.367205      3.722565
  H      -1.368876     -1.034838      4.761730
  H      -0.569822      1.727318      5.501678
  H      -0.453920      0.242083      6.468575
  H      -1.846691      4.590682      7.266168
  H      -1.025545      3.731365      5.954324
  H      -2.628434      2.556679      8.285369
  H      -0.892265      2.240414      7.960828
  H      -4.839461     -0.291172      8.158342
  H      -4.277954      1.296904      8.710947
  H      -2.902118     -0.680071      6.807525
  H      -2.242224      0.007713      8.318085
  C       0.490024     -0.691550     -1.946953
  C      -1.015292     -0.595777     -1.916318
  O      -1.634793     -0.326975     -2.945283
  C      -1.773680     -0.824239     -0.638291
  C      -3.170761     -0.738693     -0.725862
  C      -4.007802     -0.938650      0.370934
  O      -5.342003     -0.892855      0.192876
  C      -3.429704     -1.164515      1.658980
  C      -4.305990     -1.291042      2.820936
  O      -5.529980     -1.507359      2.660799
  C      -3.800190     -1.082037      4.258259
  C      -2.027897     -1.286387      1.735949
  C      -1.205417     -1.137578      0.626059
  O       0.155887     -1.289366      0.744234
  C      -9.855497      9.411137      5.396832
  C      -9.754296      8.094946      4.673825
  O     -10.737422      7.709222      3.973503
  C      -8.566530      7.272814      4.801014
  C      -7.461497      7.650464      5.602784
  C      -6.349473      6.842965      5.745711
  O      -5.281849      7.215096      6.527734
  C      -6.285252      5.575661      5.086833
  C      -5.221066      4.637078      5.277415
  O      -5.305346      3.468161      4.732688
  C      -3.966699      4.831711      6.057115
  C      -7.379315      5.205771      4.263696
  C      -8.492939      6.017554      4.110332
  O      -9.510217      5.602923      3.327475
  C     -12.251854      6.235207      6.770622
  C     -10.944900      6.517587      7.481635
  O     -10.805035      7.603801      8.058617
  C      -9.846839      5.512367      7.509920
  C      -8.745764      5.834779      8.326038
  C      -7.642284      5.004607      8.457155
  O      -6.619754      5.392231      9.253832
  C      -7.596898      3.770296      7.731274
  C      -6.401353      2.947283      7.799422
  O      -5.424985      3.280001      8.525362
  C      -6.308672      1.656453      6.970874
  C      -8.701696      3.445230      6.916873
  C      -9.803882      4.281236      6.792129
  O     -10.784875      3.820188      5.950857
  H       0.944260      0.012378     -1.234856
  H       0.833148     -0.476326     -2.965015
  H       0.820678     -1.694030     -1.638746
  H      -3.610207     -0.527256     -1.701377
  H      -5.729638     -1.170853      1.084193
  H      -4.705793     -1.126532      4.885000
  H      -3.172419     -1.949993      4.541957
  H      -1.567253     -1.549392      2.688138
  H       0.352293     -1.533490      1.666859
  H      -9.972909      9.230744      6.478304
  H      -8.960376     10.031945      5.250114
  H     -10.738662      9.948670      5.033570
  H      -7.495249      8.595312      6.149607
  H      -5.543683      7.996538      7.047755
  H      -3.431815      5.738488      5.713670
  H      -4.207064      5.014705      7.122872
  H      -7.358306      4.242652      3.755267
  H     -10.199177      6.356120      3.404342
  H     -12.117584      6.338576      5.677045
  H     -12.648897      5.235297      6.997656
  H     -12.981173      6.994804      7.075326
  H      -8.772348      6.780043      8.868355
  H      -5.939925      4.645845      9.163488
  H      -6.831168      1.812461      6.019438
  H      -6.865531      0.869903      7.520300
  H      -8.710708      2.530789      6.324968
  H     -11.329824      4.560236      5.631640
  N      -2.778898      2.712262      3.189831
  H      -3.375857      3.441679      2.790818
  H      -2.690423      1.972810      2.487076
  H      -1.856493      3.130919      3.325997
  N      -5.463946      1.308879      3.820131
  N      -6.390714      1.086135      3.237492
98
Coordinates from ORCA-job orca E -6771.331739594832
  N      -3.085453      0.094269      4.543404
  Mo     -3.894415      1.873490      5.182674
  N      -4.929349      1.240175      6.738259
  C      -4.266399      0.623511      7.892703
  C      -2.864388      0.208483      7.483351
  N      -2.269213      1.286130      6.640397
  C      -1.124932      0.790658      5.848994
  C      -1.645493     -0.055292      4.674877
  C      -1.851851      2.440431      7.482101
  C      -1.871277      3.660134      6.587479
  N      -3.127062      3.603836      5.863451
  H      -1.104391      0.249333      3.758453
  H      -1.396782     -1.119375      4.839466
  H      -0.572399      1.666389      5.487700
  H      -0.445328      0.209099      6.496427
  H      -1.806165      4.575523      7.197201
  H      -1.000686      3.674945      5.902619
  H      -2.607595      2.571777      8.266783
  H      -0.873416      2.235669      7.949385
  H      -4.826987     -0.268742      8.228804
  H      -4.248214      1.327307      8.741661
  H      -2.900150     -0.699387      6.871087
  H      -2.221625      0.018968      8.359776
  C       0.420872     -0.446176     -1.907814
  C      -1.085479     -0.375941     -1.859184
  O      -1.716712     -0.062243     -2.868701
  C      -1.830196     -0.681483     -0.590725
  C      -3.229920     -0.619028     -0.665272
  C      -4.053708     -0.884483      0.427137
  O      -5.390981     -0.857368      0.265746
  C      -3.461199     -1.150846      1.700591
  C      -4.327828     -1.335256      2.861022
  O      -5.545760     -1.580871      2.696074
  C      -3.824421     -1.137616      4.300558
  C      -2.057047     -1.253480      1.762705
  C      -1.247380     -1.042564      0.653975
  O       0.118395     -1.176388      0.753966
  C      -9.813143      9.395151      5.323774
  C      -9.723474      8.065214      4.624974
  O     -10.707596      7.676331      3.927634
  C      -8.541444      7.237700      4.761770
  C      -7.429071      7.623096      5.549060
  C      -6.321720      6.810891      5.697561
  O      -5.249490      7.185384      6.472670
  C      -6.268301      5.533410      5.057421
  C      -5.206489      4.592908      5.254719
  O      -5.305608      3.413460      4.734055
  C      -3.946914      4.792786      6.022769
  C      -7.371467      5.154650      4.250732
  C      -8.482180      5.970137      4.093765
  O      -9.512979      5.546813      3.333543
  C     -12.210331      6.246592      6.688957
  C     -10.919779      6.530163      7.427502
  O     -10.785815      7.621151      7.996285
  C      -9.826712      5.519912      7.482141
  C      -8.727346      5.850314      8.297191
  C      -7.627855      5.016903      8.444177
  O      -6.605787      5.409187      9.239056
  C      -7.584721      3.773673      7.734222
  C      -6.390289      2.951539      7.814310
  O      -5.416040      3.295340      8.539041
  C      -6.295554      1.644834      7.011494
  C      -8.689227      3.439959      6.922730
  C      -9.788537      4.277795      6.785135
  O     -10.773754      3.805776      5.954921
  H       0.872702      0.228808     -1.166816
  H       0.748723     -0.174555     -2.917487
  H       0.772263     -1.456921     -1.654376
  H      -3.679673     -0.371478     -1.627495
  H      -5.760787     -1.188350      1.146546
  H      -4.732215     -1.171837      4.924965
  H      -3.209685     -2.014342      4.587175
  H      -1.585043     -1.551322      2.699084
  H       0.325162     -1.459583      1.663181
  H      -9.919331      9.235919      6.409814
  H      -8.917563     10.009900      5.155881
  H     -10.698576      9.928432      4.959847
  H      -7.453624      8.576604      6.081026
  H      -5.502154      7.981656      6.974393
  H      -3.417565      5.702505      5.681094
  H      -4.185976      4.968836      7.090667
  H      -7.360244      4.182804      3.759108
  H     -10.196134      6.307094      3.406198
  H     -12.047338      6.320055      5.597141
  H     -12.624341      5.256806      6.931110
  H     -12.938776      7.021094      6.955478
  H      -8.751174      6.803957      8.824620
  H      -5.928305      4.658949      9.155718
  H      -6.828760      1.775693      6.062366
  H      -6.838979      0.865750      7.584601
  H      -8.701743      2.515754      6.346409
  H     -11.325006      4.541133      5.634844
  N      -2.808458      2.603687      3.159424
  H      -3.404603      3.328571      2.750519
  H      -2.734519      1.847533      2.472150
  H      -1.880763      3.019179      3.268673
  N      -5.490991      1.226215      3.875050
  N      -6.434113      1.003370      3.320303
98
Coordinates from ORCA-job orca E -6771.332004779732
  N      -3.078111      0.046699      4.585951
  Mo     -3.885252      1.840966      5.187132
  N      -4.925287      1.237781      6.759881
  C      -4.268088      0.633926      7.923144
  C      -2.867305      0.208795      7.523756
  N      -2.268122      1.270792      6.664201
  C      -1.123365      0.759698      5.884096
  C      -1.641603     -0.112317      4.730265
  C      -1.849825      2.439839      7.484413
  C      -1.853667      3.640023      6.562499
  N      -3.106163      3.580886      5.834799
  H      -1.092637      0.167636      3.810654
  H      -1.404716     -1.175210      4.920536
  H      -0.574988      1.629019      5.502001
  H      -0.440624      0.195741      6.543733
  H      -1.779169      4.568078      7.151314
  H      -0.982320      3.628033      5.879452
  H      -2.609648      2.589991      8.261686
  H      -0.875360      2.238472      7.961534
  H      -4.836325     -0.249090      8.270124
  H      -4.248323      1.350584      8.761411
  H      -2.901471     -0.709495      6.927423
  H      -2.224207      0.036085      8.403272
  C       0.361159     -0.279021     -1.890936
  C      -1.143986     -0.207190     -1.820661
  O      -1.784973      0.160512     -2.805728
  C      -1.875309     -0.576380     -0.562844
  C      -3.275864     -0.512104     -0.618701
  C      -4.086856     -0.826117      0.470370
  O      -5.425941     -0.788651      0.327102
  C      -3.478381     -1.143708      1.724886
  C      -4.331161     -1.365381      2.890675
  O      -5.544404     -1.637569      2.732901
  C      -3.822553     -1.177496      4.329712
  C      -2.074309     -1.253419      1.764657
  C      -1.278750     -0.995326      0.656211
  O       0.088336     -1.136919      0.732215
  C      -9.786193      9.365726      5.256647
  C      -9.690004      8.039567      4.552179
  O     -10.672659      7.648775      3.853232
  C      -8.510831      7.211245      4.696342
  C      -7.404370      7.595615      5.492280
  C      -6.302153      6.779825      5.652350
  O      -5.240174      7.147476      6.444552
  C      -6.247333      5.500916      5.015988
  C      -5.189288      4.559409      5.225861
  O      -5.293476      3.372881      4.721824
  C      -3.932768      4.764689      5.994533
  C      -7.344668      5.123085      4.201567
  C      -8.450741      5.942432      4.031735
  O      -9.476594      5.522298      3.263810
  C     -12.208806      6.243300      6.700757
  C     -10.913158      6.538337      7.424888
  O     -10.781161      7.630671      7.990681
  C      -9.818599      5.529398      7.481335
  C      -8.717424      5.864127      8.291680
  C      -7.617406      5.031345      8.441159
  O      -6.594103      5.427663      9.231199
  C      -7.576232      3.784548      7.736858
  C      -6.383430      2.961036      7.818535
  O      -5.408384      3.304246      8.543540
  C      -6.290225      1.647630      7.027553
  C      -8.682476      3.447655      6.928990
  C      -9.782086      4.284668      6.790406
  O     -10.767763      3.810906      5.962805
  H       0.824746      0.357053     -1.123585
  H       0.675860      0.042375     -2.889990
  H       0.714538     -1.301278     -1.693350
  H      -3.735305     -0.220140     -1.563509
  H      -5.785008     -1.158001      1.196852
  H      -4.729918     -1.214361      4.954818
  H      -3.211856     -2.058775      4.611874
  H      -1.592369     -1.597104      2.679463
  H       0.304884     -1.462496      1.624740
  H      -9.887110      9.202371      6.342625
  H      -8.895000      9.986417      5.088415
  H     -10.676096      9.894700      4.897890
  H      -7.431234      8.549054      6.023609
  H      -5.491998      7.952184      6.932505
  H      -3.405580      5.678050      5.661282
  H      -4.180905      4.933301      7.062276
  H      -7.332231      4.150061      3.713061
  H     -10.152258      6.291609      3.319692
  H     -12.054137      6.287072      5.606741
  H     -12.625341      5.262011      6.972127
  H     -12.932722      7.026852      6.951757
  H      -8.740265      6.820315      8.814159
  H      -5.915907      4.677303      9.147975
  H      -6.827173      1.767039      6.079293
  H      -6.830883      0.875050      7.612125
  H      -8.696553      2.520296      6.358166
  H     -11.325115      4.544793      5.649588
  N      -2.813362      2.520866      3.142769
  H      -3.405261      3.239693      2.717278
  H      -2.742616      1.750132      2.471008
  H      -1.883093      2.934104      3.238632
  N      -5.500464      1.163084      3.910993
  N      -6.452347      0.935304      3.372248
98
Coordinates from ORCA-job orca E -6771.332248444175
  N      -3.084862     -0.031646      4.639924
  Mo     -3.891243      1.773688      5.209455
  N      -4.915904      1.207051      6.811463
  C      -4.249138      0.625047      7.979018
  C      -2.853661      0.189816      7.574442
  N      -2.263007      1.233536      6.687911
  C      -1.124941      0.707658      5.907525
  C      -1.649616     -0.193115      4.781461
  C      -1.837369      2.421198      7.476224
  C      -1.837866      3.594521      6.519550
  N      -3.095829      3.526536      5.802918
  H      -1.101405      0.061029      3.853370
  H      -1.417212     -1.252669      4.997150
  H      -0.586211      1.569930      5.497189
  H      -0.429903      0.164823      6.572300
  H      -1.747242      4.538852      7.079538
  H      -0.973283      3.551965      5.829946
  H      -2.592328      2.593871      8.253645
  H      -0.861093      2.227880      7.953551
  H      -4.817639     -0.249020      8.347862
  H      -4.219592      1.356845      8.804119
  H      -2.892528     -0.741016      6.997969
  H      -2.199839      0.037268      8.449825
  C       0.259547      0.041030     -1.826895
  C      -1.246157      0.065235     -1.740073
  O      -1.906995      0.470677     -2.696976
  C      -1.954354     -0.398672     -0.500850
  C      -3.356914     -0.381218     -0.544383
  C      -4.148386     -0.780632      0.531321
  O      -5.488814     -0.789022      0.392552
  C      -3.517513     -1.135969      1.764888
  C      -4.349381     -1.422325      2.934230
  O      -5.554360     -1.731856      2.784474
  C      -3.829246     -1.251089      4.371109
  C      -2.110968     -1.202796      1.788729
  C      -1.333613     -0.862368      0.689241
  O       0.037702     -0.963862      0.749033
  C      -9.727248      9.349970      5.143399
  C      -9.653667      8.006255      4.470142
  O     -10.638145      7.623517      3.768617
  C      -8.489354      7.161282      4.636692
  C      -7.381843      7.546631      5.431295
  C      -6.288938      6.722377      5.608949
  O      -5.226757      7.092687      6.399317
  C      -6.244276      5.433277      4.993011
  C      -5.189994      4.490385      5.214285
  O      -5.300729      3.295172      4.732620
  C      -3.927315      4.706204      5.967926
  C      -7.343742      5.052049      4.183686
  C      -8.441855      5.878841      3.996314
  O      -9.467486      5.455511      3.230940
  C     -12.155736      6.272380      6.634005
  C     -10.857099      6.567484      7.353324
  O     -10.716202      7.667995      7.899852
  C      -9.771574      5.549638      7.432165
  C      -8.666462      5.896940      8.231747
  C      -7.572958      5.059810      8.403958
  O      -6.546209      5.469427      9.181649
  C      -7.544461      3.792341      7.736332
  C      -6.360100      2.959729      7.840753
  O      -5.372751      3.322185      8.539929
  C      -6.276671      1.627080      7.082430
  C      -8.654196      3.442855      6.938868
  C      -9.746299      4.285306      6.776063
  O     -10.735042      3.795710      5.962732
  H       0.712241      0.646389     -1.028774
  H       0.554365      0.427116     -2.808962
  H       0.644861     -0.979545     -1.689749
  H      -3.832866     -0.057241     -1.470457
  H      -5.830760     -1.228252      1.234839
  H      -4.731282     -1.302703      5.003148
  H      -3.214153     -2.135035      4.635688
  H      -1.610813     -1.577070      2.681882
  H       0.271777     -1.329160      1.621545
  H      -9.826415      9.216303      6.233440
  H      -8.826375      9.951801      4.957929
  H     -10.609228      9.884793      4.774032
  H      -7.399209      8.510259      5.944389
  H      -5.468449      7.913614      6.864647
  H      -3.407092      5.622159      5.631921
  H      -4.169991      4.873940      7.037751
  H      -7.338563      4.071110      3.710979
  H     -10.137013      6.231815      3.269990
  H     -11.999413      6.274146      5.539312
  H     -12.591701      5.309641      6.939915
  H     -12.865855      7.077353      6.854759
  H      -8.680812      6.867669      8.727298
  H      -5.875341      4.710296      9.122293
  H      -6.825744      1.721724      6.138490
  H      -6.811749      0.870974      7.693478
  H      -8.676307      2.499577      6.394767
  H     -11.294121      4.523106      5.638207
  N      -2.852264      2.396825      3.129803
  H      -3.447723      3.104689      2.690961
  H      -2.790301      1.607928      2.478311
  H      -1.919909      2.810328      3.201912
  N      -5.534210      1.064909      3.981113
  N      -6.501461      0.832898      3.471335
98
Coordinates from ORCA-job orca E -6771.332450991476
  N      -3.080656     -0.086086      4.690672
  Mo     -3.885570      1.725830      5.237185
  N      -4.901555      1.189433      6.856578
  C      -4.231379      0.624005      8.029151
  C      -2.839355      0.178600      7.623871
  N      -2.252016      1.206789      6.718384
  C      -1.118071      0.666964      5.941101
  C      -1.646617     -0.252078      4.833793
  C      -1.821370      2.407234      7.483568
  C      -1.814221      3.557965      6.499826
  N      -3.074754      3.485366      5.787481
  H      -1.094067     -0.018303      3.902480
  H      -1.419292     -1.309093      5.068291
  H      -0.581773      1.521473      5.512316
  H      -0.417649      0.137063      6.610782
  H      -1.710618      4.514921      7.035613
  H      -0.952833      3.488995      5.808979
  H      -2.575262      2.599956      8.257253
  H      -0.845993      2.218938      7.965187
  H      -4.800479     -0.243566      8.412786
  H      -4.195931      1.365595      8.845433
  H      -2.883164     -0.761356      7.062470
  H      -2.180517      0.039000      8.497721
  C       0.149519      0.252880     -1.808475
  C      -1.354190      0.268348     -1.690036
  O      -2.036325      0.716119     -2.612542
  C      -2.034559     -0.255582     -0.458867
  C      -3.438255     -0.252876     -0.476618
  C      -4.206102     -0.706950      0.594544
  O      -5.549301     -0.723303      0.479170
  C      -3.548909     -1.105719      1.799100
  C      -4.358639     -1.450199      2.969012
  O      -5.555781     -1.788426      2.822943
  C      -3.824865     -1.300574      4.403397
  C      -2.142128     -1.157831      1.796672
  C      -1.386908     -0.763000      0.698912
  O      -0.014813     -0.854875      0.731699
  C      -9.683250      9.330688      5.066134
  C      -9.616641      7.975282      4.415371
  O     -10.601936      7.586586      3.718780
  C      -8.457099      7.126398      4.596294
  C      -7.347292      7.516190      5.385820
  C      -6.258456      6.688428      5.574638
  O      -5.194367      7.065372      6.358533
  C      -6.221592      5.390470      4.976135
  C      -5.172482      4.444740      5.209404
  O      -5.288917      3.243160      4.746312
  C      -3.905518      4.665741      5.954174
  C      -7.323998      5.004688      4.173294
  C      -8.417492      5.835063      3.974579
  O      -9.445237      5.409077      3.213863
  C     -12.123697      6.273692      6.535105
  C     -10.840076      6.563704      7.284211
  O     -10.698165      7.672607      7.812908
  C      -9.758672      5.543902      7.387239
  C      -8.654503      5.906760      8.181343
  C      -7.559387      5.075542      8.369153
  O      -6.530420      5.504449      9.133031
  C      -7.530096      3.794446      7.728060
  C      -6.344751      2.965616      7.850459
  O      -5.364260      3.336897      8.554453
  C      -6.261358      1.616678      7.121493
  C      -8.640602      3.426780      6.940076
  C      -9.733081      4.265019      6.758356
  O     -10.722016      3.756023      5.958046
  H       0.615929      0.824205     -0.993227
  H       0.424218      0.682344     -2.778286
  H       0.538989     -0.771655     -1.722776
  H      -3.934339      0.105573     -1.379268
  H      -5.875013     -1.190463      1.309907
  H      -4.721259     -1.369828      5.042100
  H      -3.205774     -2.188588      4.643698
  H      -1.623713     -1.567259      2.664157
  H       0.238088     -1.254792      1.583544
  H      -9.774521      9.217900      6.158990
  H      -8.781993      9.926871      4.863638
  H     -10.566007      9.861414      4.692819
  H      -7.358797      8.487543      5.884520
  H      -5.429376      7.896644      6.808819
  H      -3.387466      5.581513      5.615253
  H      -4.143360      4.835341      7.024914
  H      -7.324664      4.017001      3.714146
  H     -10.110223      6.188290      3.243295
  H     -11.940409      6.250985      5.444559
  H     -12.581955      5.323980      6.849316
  H     -12.827340      7.093012      6.721458
  H      -8.668957      6.888135      8.655732
  H      -5.855265      4.749487      9.084258
  H      -6.812073      1.690066      6.176787
  H      -6.797403      0.874309      7.748785
  H      -8.662312      2.471696      6.416705
  H     -11.292146      4.473089      5.630480
  N      -2.866065      2.302427      3.134109
  H      -3.464220      2.999809      2.682228
  H      -2.808240      1.498001      2.501264
  H      -1.933088      2.716776      3.191078
  N      -5.547645      1.000275      4.043008
  N      -6.527991      0.772818      3.556843
98
Coordinates from ORCA-job orca E -6771.332562268110
  N      -3.081680     -0.143214      4.736839
  Mo     -3.877118      1.680120      5.253792
  N      -4.890679      1.179088      6.886488
  C      -4.223145      0.629248      8.066287
  C      -2.834160      0.168858      7.666687
  N      -2.243263      1.176699      6.742057
  C      -1.114071      0.613726      5.973946
  C      -1.649707     -0.320645      4.884441
  C      -1.804059      2.388217      7.484356
  C      -1.785668      3.516531      6.475462
  N      -3.047660      3.441594      5.765226
  H      -1.089952     -0.110624      3.951582
  H      -1.432217     -1.375305      5.138342
  H      -0.570605      1.454975      5.528983
  H      -0.416465      0.091297      6.652221
  H      -1.668904      4.485135      6.986705
  H      -0.926499      3.420342      5.785621
  H      -2.557360      2.603493      8.252377
  H      -0.831027      2.202467      7.971634
  H      -4.795583     -0.230107      8.463851
  H      -4.182351      1.380691      8.873347
  H      -2.884148     -0.781226      7.123202
  H      -2.175181      0.041593      8.542276
  C       0.039657      0.476052     -1.763877
  C      -1.462564      0.461847     -1.627877
  O      -2.164879      0.928029     -2.525550
  C      -2.116374     -0.116315     -0.406381
  C      -3.520089     -0.150761     -0.410954
  C      -4.265103     -0.659433      0.651490
  O      -5.608577     -0.711760      0.546073
  C      -3.586290     -1.076077      1.835644
  C      -4.377112     -1.475122      3.001114
  O      -5.567334     -1.833536      2.855549
  C      -3.829847     -1.350320      4.432585
  C      -2.178955     -1.090189      1.820639
  C      -1.443402     -0.642047      0.728908
  O      -0.070399     -0.698366      0.748921
  C      -9.637735      9.302328      4.991078
  C      -9.564992      7.947155      4.340251
  O     -10.548988      7.551492      3.647102
  C      -8.405984      7.099040      4.529189
  C      -7.295413      7.491906      5.315803
  C      -6.209690      6.661660      5.514331
  O      -5.145593      7.042502      6.295140
  C      -6.180246      5.356168      4.931372
  C      -5.139953      4.405631      5.181675
  O      -5.264043      3.197157      4.740352
  C      -3.870095      4.629420      5.921428
  C      -7.283823      4.967575      4.131778
  C      -8.371461      5.802153      3.920544
  O      -9.400493      5.375080      3.162133
  C     -12.118440      6.253584      6.498322
  C     -10.835110      6.556694      7.244144
  O     -10.701182      7.668656      7.768743
  C      -9.752475      5.540839      7.360638
  C      -8.650940      5.913828      8.153616
  C      -7.553603      5.088503      8.350992
  O      -6.530088      5.526700      9.116559
  C      -7.517713      3.802323      7.720130
  C      -6.328424      2.979431      7.849936
  O      -5.349527      3.358979      8.550998
  C      -6.248304      1.618585      7.142930
  C      -8.627697      3.422363      6.937354
  C      -9.723030      4.254838      6.746344
  O     -10.710121      3.736302      5.950464
  H       0.504234      1.030869     -0.936377
  H       0.297247      0.938380     -2.723047
  H       0.445477     -0.544238     -1.711616
  H      -4.034721      0.221801     -1.297272
  H      -5.916821     -1.209190      1.362789
  H      -4.720379     -1.434495      5.078135
  H      -3.209394     -2.243933      4.645218
  H      -1.643255     -1.510186      2.672852
  H       0.201534     -1.116293      1.586052
  H      -9.725978      9.190066      6.083911
  H      -8.739756      9.902692      4.786057
  H     -10.523405      9.828631      4.618738
  H      -7.303696      8.468289      5.804543
  H      -5.376041      7.880211      6.735738
  H      -3.347854      5.538480      5.571980
  H      -4.103388      4.812004      6.990741
  H      -7.290024      3.974102      3.685105
  H     -10.059983      6.156881      3.181731
  H     -11.934586      6.208468      5.408772
  H     -12.578490      5.311203      6.831744
  H     -12.821487      7.076924      6.668199
  H      -8.670160      6.898714      8.620141
  H      -5.856107      4.771000      9.085810
  H      -6.797380      1.677648      6.196495
  H      -6.790616      0.889667      7.780699
  H      -8.646244      2.461911      6.423961
  H     -11.293137      4.446873      5.631646
  N      -2.869199      2.205163      3.134801
  H      -3.466674      2.890930      2.664751
  H      -2.812663      1.383423      2.524234
  H      -1.935706      2.619227      3.181169
  N      -5.557837      0.940172      4.095036
  N      -6.549724      0.715330      3.631856
98
Coordinates from ORCA-job orca E -6771.332613286200
  N      -3.055179     -0.153824      4.772765
  Mo     -3.860146      1.669968      5.278749
  N      -4.882507      1.170795      6.908148
  C      -4.224658      0.625221      8.093711
  C      -2.831406      0.166986      7.707069
  N      -2.235437      1.172486      6.783198
  C      -1.099052      0.605270      6.028947
  C      -1.624597     -0.331708      4.937877
  C      -1.803854      2.387733      7.524847
  C      -1.775556      3.509959      6.509764
  N      -3.031919      3.431765      5.789079
  H      -1.049479     -0.126931      4.013329
  H      -1.410105     -1.385554      5.197903
  H      -0.547519      1.443182      5.587602
  H      -0.409869      0.083848      6.716546
  H      -1.660625      4.482811      7.013156
  H      -0.910656      3.406974      5.828030
  H      -2.565194      2.606976      8.283666
  H      -0.835951      2.205156      8.023439
  H      -4.796629     -0.236152      8.488440
  H      -4.191947      1.375912      8.902159
  H      -2.874101     -0.785886      7.167893
  H      -2.180351      0.044870      8.589418
  C      -0.066918      0.548626     -1.817339
  C      -1.565323      0.538503     -1.641785
  O      -2.290171      1.024465     -2.510473
  C      -2.188047     -0.062408     -0.414227
  C      -3.591558     -0.100198     -0.385762
  C      -4.310418     -0.629871      0.684405
  O      -5.655424     -0.686183      0.607053
  C      -3.604118     -1.061036      1.846316
  C      -4.367771     -1.477876      3.024493
  O      -5.554667     -1.853919      2.899863
  C      -3.792960     -1.363454      4.447304
  C      -2.197218     -1.074868      1.796552
  C      -1.486946     -0.608116      0.694828
  O      -0.114663     -0.663520      0.682124
  C      -9.615329      9.288331      4.965747
  C      -9.544223      7.930056      4.320801
  O     -10.525427      7.534866      3.624433
  C      -8.384549      7.082303      4.513362
  C      -7.275073      7.479048      5.299227
  C      -6.188446      6.650777      5.503536
  O      -5.126266      7.035031      6.284558
  C      -6.158108      5.342595      4.926680
  C      -5.119522      4.393758      5.188007
  O      -5.236970      3.182706      4.751388
  C      -3.854543      4.621188      5.935883
  C      -7.260826      4.949080      4.128268
  C      -8.348633      5.781969      3.910945
  O      -9.377235      5.348374      3.155500
  C     -12.098829      6.239734      6.418599
  C     -10.826128      6.550487      7.180593
  O     -10.712516      7.657067      7.721693
  C      -9.743038      5.537943      7.312687
  C      -8.657120      5.906856      8.129024
  C      -7.564027      5.080462      8.343212
  O      -6.555697      5.513493      9.131808
  C      -7.516199      3.796997      7.707643
  C      -6.330149      2.972336      7.859579
  O      -5.357885      3.355650      8.567177
  C      -6.241874      1.612362      7.151735
  C      -8.610339      3.421358      6.900794
  C      -9.701053      4.255699      6.691611
  O     -10.671010      3.746838      5.869053
  H       0.420410      1.089100     -0.993268
  H       0.169112      1.023967     -2.775739
  H       0.334119     -0.474751     -1.789543
  H      -4.128274      0.286335     -1.252947
  H      -5.946166     -1.195240      1.421918
  H      -4.671840     -1.474855      5.105054
  H      -3.157669     -2.253103      4.628939
  H      -1.642215     -1.508671      2.629094
  H       0.178034     -1.095227      1.505247
  H      -9.702707      9.182023      6.058985
  H      -8.716371      9.886410      4.756974
  H     -10.500172      9.814385      4.590811
  H      -7.284873      8.457916      5.783534
  H      -5.357908      7.873235      6.723740
  H      -3.330544      5.528958      5.585594
  H      -4.092591      4.808587      7.003148
  H      -7.266889      3.952136      3.688953
  H     -10.040113      6.126129      3.174087
  H     -11.900246      6.188220      5.332029
  H     -12.561300      5.297890      6.751780
  H     -12.806753      7.061586      6.575328
  H      -8.686241      6.888812      8.601239
  H      -5.885787      4.754572      9.116907
  H      -6.781005      1.671485      6.199731
  H      -6.793608      0.884182      7.782362
  H      -8.619057      2.463401      6.382224
  H     -11.256229      4.460241      5.559223
  N      -2.844930      2.188643      3.163990
  H      -3.442660      2.864202      2.679578
  H      -2.774938      1.359491      2.564398
  H      -1.915359      2.610622      3.216991
  N      -5.540382      0.921850      4.126044
  N      -6.535042      0.696677      3.670907
98
Coordinates from ORCA-job orca E -6771.332774560802
  N      -3.057971     -0.163457      4.773468
  Mo     -3.863154      1.662306      5.274899
  N      -4.889475      1.162923      6.901251
  C      -4.236027      0.617802      8.089766
  C      -2.842299      0.157873      7.707686
  N      -2.242073      1.162488      6.784716
  C      -1.103176      0.591370      6.037585
  C      -1.628245     -0.346578      4.946290
  C      -1.813197      2.377805      7.528392
  C      -1.782440      3.502848      6.516665
  N      -3.035770      3.423491      5.790151
  H      -1.048099     -0.146680      4.023735
  H      -1.419419     -1.400349      5.210218
  H      -0.545539      1.426793      5.598676
  H      -0.421257      0.067602      6.730452
  H      -1.673781      4.474746      7.023067
  H      -0.913843      3.405004      5.838447
  H      -2.578918      2.596026      8.283235
  H      -0.848001      2.194963      8.031751
  H      -4.809157     -0.242452      8.485025
  H      -4.204726      1.370567      8.896224
  H      -2.885521     -0.794717      7.168206
  H      -2.194878      0.034146      8.592435
  C      -0.066028      0.598856     -1.793486
  C      -1.565482      0.565118     -1.628868
  O      -2.291100      1.042430     -2.501634
  C      -2.188287     -0.047372     -0.407286
  C      -3.591199     -0.102549     -0.388546
  C      -4.310467     -0.642129      0.676224
  O      -5.653510     -0.715569      0.589584
  C      -3.607551     -1.063450      1.845039
  C      -4.371151     -1.483172      3.021743
  O      -5.556651     -1.864218      2.897872
  C      -3.795789     -1.372651      4.444488
  C      -2.199538     -1.059236      1.803893
  C      -1.488299     -0.584612      0.706546
  O      -0.115045     -0.620510      0.702135
  C      -9.603748      9.288321      4.941566
  C      -9.543487      7.924830      4.306590
  O     -10.528181      7.531631      3.614448
  C      -8.383725      7.075544      4.496014
  C      -7.272212      7.474448      5.277296
  C      -6.185928      6.646357      5.482903
  O      -5.119768      7.033132      6.257622
  C      -6.158045      5.335740      4.912057
  C      -5.119598      4.387736      5.176852
  O      -5.236746      3.175255      4.742719
  C      -3.857624      4.614617      5.930244
  C      -7.261555      4.939938      4.115598
  C      -8.348402      5.773482      3.895610
  O      -9.375587      5.337928      3.139069
  C     -12.104472      6.238186      6.463646
  C     -10.820475      6.556440      7.202937
  O     -10.688637      7.676753      7.710708
  C      -9.735700      5.544634      7.327286
  C      -8.632106      5.922058      8.115728
  C      -7.537713      5.094471      8.319033
  O      -6.507423      5.537639      9.073850
  C      -7.508076      3.801238      7.702866
  C      -6.326128      2.970246      7.852642
  O      -5.348906      3.351079      8.554201
  C      -6.246852      1.609261      7.146299
  C      -8.617071      3.419857      6.919494
  C      -9.709228      4.254983      6.721526
  O     -10.697082      3.738371      5.925445
  H       0.406849      1.147314     -0.966307
  H       0.169567      1.077925     -2.750143
  H       0.351261     -0.418084     -1.763102
  H      -4.126956      0.278497     -1.258676
  H      -5.941323     -1.234165      1.401552
  H      -4.674354     -1.485379      5.102658
  H      -3.159901     -2.262532      4.622222
  H      -1.644285     -1.481184      2.642092
  H       0.178250     -1.048906      1.526796
  H      -9.686087      9.189765      6.035928
  H      -8.702897      9.880043      4.723596
  H     -10.487876      9.816314      4.567543
  H      -7.280172      8.455153      5.757953
  H      -5.350469      7.871643      6.696648
  H      -3.331074      5.519883      5.577209
  H      -4.098821      4.806271      6.996202
  H      -7.268414      3.941962      3.679155
  H     -10.036317      6.118347      3.150689
  H     -11.919456      6.161725      5.376228
  H     -12.568852      5.306985      6.823300
  H     -12.804995      7.067836      6.611785
  H      -8.647565      6.911374      8.572943
  H      -5.832997      4.783035      9.038719
  H      -6.786905      1.670305      6.195108
  H      -6.800328      0.884304      7.778879
  H      -8.640607      2.454218      6.416085
  H     -11.288748      4.449420      5.622088
  N      -2.842219      2.184735      3.164741
  H      -3.438827      2.859108      2.677361
  H      -2.768071      1.354950      2.566538
  H      -1.913944      2.608995      3.222103
  N      -5.540019      0.911438      4.120437
  N      -6.536055      0.685648      3.667327
98
Coordinates from ORCA-job orca E -6771.332882146165
  N      -3.059691     -0.180088      4.780845
  Mo     -3.864401      1.647784      5.277555
  N      -4.888732      1.152862      6.906857
  C      -4.234484      0.608856      8.096070
  C      -2.841940      0.146981      7.712874
  N      -2.241975      1.149986      6.787540
  C      -1.103227      0.577129      6.041743
  C      -1.630262     -0.365957      4.955380
  C      -1.813353      2.366828      7.528484
  C      -1.782093      3.490748      6.515512
  N      -3.035393      3.409906      5.788990
  H      -1.050244     -0.172058      4.030977
  H      -1.424681     -1.418735      5.225418
  H      -0.546320      1.411452      5.599330
  H      -0.421592      0.055610      6.736558
  H      -1.675257      4.462934      7.021782
  H      -0.913161      3.393476      5.837362
  H      -2.580207      2.586505      8.281989
  H      -0.848745      2.184294      8.033022
  H      -4.808376     -0.249408      8.494242
  H      -4.201287      1.364544      8.899504
  H      -2.887322     -0.805877      7.173909
  H      -2.193156      0.023393      8.596597
  C      -0.093832      0.673966     -1.773375
  C      -1.592688      0.614215     -1.610319
  O      -2.324550      1.085262     -2.481408
  C      -2.207700     -0.014260     -0.393182
  C      -3.609773     -0.086979     -0.375482
  C      -4.322444     -0.638141      0.687835
  O      -5.665148     -0.722146      0.605579
  C      -3.614661     -1.057295      1.854851
  C      -4.373657     -1.491944      3.027936
  O      -5.556734     -1.880979      2.900934
  C      -3.798922     -1.387810      4.450860
  C      -2.206579     -1.033738      1.814820
  C      -1.501818     -0.546144      0.719564
  O      -0.127666     -0.565071      0.713981
  C      -9.600952      9.275665      4.905415
  C      -9.538507      7.910259      4.274737
  O     -10.523511      7.511662      3.586112
  C      -8.381503      7.059768      4.474943
  C      -7.272629      7.461089      5.258523
  C      -6.187804      6.633032      5.470827
  O      -5.122832      7.022769      6.246189
  C      -6.158571      5.320301      4.904649
  C      -5.118952      4.373987      5.171838
  O      -5.238102      3.159475      4.742857
  C      -3.856431      4.602397      5.923639
  C      -7.260099      4.921642      4.106709
  C      -8.345872      5.755086      3.880832
  O      -9.371405      5.317590      3.123067
  C     -12.083544      6.261444      6.453510
  C     -10.797621      6.569667      7.193542
  O     -10.657802      7.690151      7.698424
  C      -9.718003      5.551790      7.321154
  C      -8.611852      5.930794      8.105148
  C      -7.520981      5.099902      8.314702
  O      -6.491315      5.543554      9.070468
  C      -7.496308      3.802387      7.706671
  C      -6.315406      2.969182      7.853962
  O      -5.331351      3.353017      8.544360
  C      -6.244175      1.603176      7.156537
  C      -8.608200      3.418969      6.928700
  C      -9.697942      4.256277      6.726379
  O     -10.688199      3.732763      5.938194
  H       0.369435      1.227149     -0.943879
  H       0.133794      1.161495     -2.727751
  H       0.341799     -0.335374     -1.747930
  H      -4.150080      0.292959     -1.243296
  H      -5.945088     -1.239556      1.422303
  H      -4.677049     -1.501236      5.109621
  H      -3.163223     -2.278536      4.625341
  H      -1.645885     -1.451162      2.651636
  H       0.170831     -0.994527      1.536250
  H      -9.684142      9.180043      6.000197
  H      -8.700780      9.867775      4.686203
  H     -10.485620      9.801232      4.529243
  H      -7.280737      8.444135      5.734300
  H      -5.355361      7.862292      6.682350
  H      -3.328632      5.504822      5.565195
  H      -4.097323      4.799510      6.988722
  H      -7.265874      3.922428      3.673224
  H     -10.032196      6.098535      3.131676
  H     -11.898645      6.183083      5.366041
  H     -12.556332      5.334980      6.814331
  H     -12.777106      7.097143      6.600320
  H      -8.623100      6.923448      8.555482
  H      -5.822581      4.782391      9.047958
  H      -6.789731      1.660533      6.208242
  H      -6.794877      0.882848      7.796844
  H      -8.636136      2.449654      6.432467
  H     -11.280848      4.440817      5.630671
  N      -2.846585      2.167540      3.165295
  H      -3.443640      2.840675      2.676705
  H      -2.772380      1.336384      2.569069
  H      -1.918579      2.592660      3.221431
  N      -5.542986      0.890930      4.130213
  N      -6.542548      0.663607      3.684256
98
Coordinates from ORCA-job orca E -6771.332957688825
  N      -3.050194     -0.180027      4.786178
  Mo     -3.856715      1.648475      5.284025
  N      -4.887894      1.149494      6.907488
  C      -4.239938      0.601162      8.098267
  C      -2.845759      0.139970      7.720073
  N      -2.240909      1.145191      6.800279
  C      -1.098880      0.573529      6.058918
  C      -1.621976     -0.368807      4.969918
  C      -1.815165      2.359612      7.546440
  C      -1.777993      3.486554      6.537300
  N      -3.028175      3.407706      5.805442
  H      -1.035744     -0.176917      4.048784
  H      -1.420282     -1.421454      5.242776
  H      -0.539220      1.408199      5.620525
  H      -0.421836      0.050056      6.756680
  H      -1.674492      4.456882      7.047845
  H      -0.905620      3.392152      5.862933
  H      -2.585946      2.578550      8.296153
  H      -0.853406      2.174411      8.055356
  H      -4.815815     -0.258243      8.490953
  H      -4.210480      1.354817      8.903671
  H      -2.889517     -0.810995      7.177624
  H      -2.200976      0.012931      8.606195
  C      -0.133082      0.704695     -1.787134
  C      -1.630479      0.617583     -1.623545
  O      -2.370764      1.069081     -2.497850
  C      -2.233976     -0.012991     -0.401810
  C      -3.634598     -0.106469     -0.381207
  C      -4.337219     -0.659152      0.688238
  O      -5.678292     -0.766323      0.608625
  C      -3.621289     -1.058884      1.857464
  C      -4.371188     -1.492944      3.035594
  O      -5.554425     -1.885671      2.916610
  C      -3.787966     -1.388907      4.454830
  C      -2.213612     -1.015466      1.813923
  C      -1.518604     -0.526419      0.713594
  O      -0.144086     -0.526260      0.703866
  C      -9.594683      9.271775      4.901200
  C      -9.528252      7.906164      4.271336
  O     -10.512497      7.502538      3.584828
  C      -8.369487      7.058558      4.472766
  C      -7.260187      7.462742      5.253996
  C      -6.174501      6.636024      5.466524
  O      -5.108919      7.028197      6.239911
  C      -6.144772      5.322190      4.902639
  C      -5.104849      4.376877      5.171737
  O      -5.224511      3.161443      4.744749
  C      -3.843744      4.605194      5.925953
  C      -7.246823      4.921017      4.106587
  C      -8.333769      5.753119      3.881494
  O      -9.361020      5.313980      3.126840
  C     -12.082242      6.263909      6.434682
  C     -10.795808      6.569598      7.174882
  O     -10.658105      7.686999      7.686979
  C      -9.718384      5.549789      7.306237
  C      -8.614878      5.928142      8.094276
  C      -7.525527      5.096331      8.307864
  O      -6.498217      5.538921      9.067835
  C      -7.498964      3.799519      7.699161
  C      -6.317013      2.967913      7.847399
  O      -5.338951      3.349501      8.547209
  C      -6.244213      1.600820      7.151914
  C      -8.608603      3.415952      6.918268
  C      -9.697514      4.253682      6.712446
  O     -10.684500      3.729375      5.920915
  H       0.319207      1.273832     -0.962333
  H       0.085038      1.189124     -2.745294
  H       0.322827     -0.295303     -1.753988
  H      -4.182186      0.258438     -1.250845
  H      -5.947900     -1.281459      1.431349
  H      -4.661633     -1.507765      5.118647
  H      -3.147794     -2.277717      4.621418
  H      -1.644995     -1.417160      2.652953
  H       0.162646     -0.947448      1.527364
  H      -9.677648      9.176060      5.996091
  H      -8.696427      9.866468      4.681483
  H     -10.481054      9.794356      4.524936
  H      -7.268457      8.446657      5.727794
  H      -5.343832      7.865646      6.678792
  H      -3.310161      5.501319      5.559640
  H      -4.086363      4.813762      6.988059
  H      -7.252627      3.920857      3.675301
  H     -10.022862      6.093736      3.137640
  H     -11.897875      6.189543      5.346838
  H     -12.555458      5.336686      6.792980
  H     -12.775573      7.099183      6.584856
  H      -8.626854      6.921012      8.544079
  H      -5.831440      4.775839      9.050050
  H      -6.785849      1.659240      6.201285
  H      -6.798308      0.880770      7.789523
  H      -8.635331      2.446755      6.421799
  H     -11.279831      4.436064      5.615810
  N      -2.828952      2.179235      3.180116
  H      -3.424272      2.851828      2.688792
  H      -2.748597      1.349013      2.583486
  H      -1.902636      2.606538      3.244756
  N      -5.530218      0.891807      4.131913
  N      -6.531286      0.664270      3.689010
98
Coordinates from ORCA-job orca E -6771.333054817371
  N      -3.028051     -0.211027      4.820299
  Mo     -3.842692      1.618837      5.307089
  N      -4.883352      1.124848      6.926794
  C      -4.245782      0.577916      8.123650
  C      -2.849085      0.116277      7.756624
  N      -2.238185      1.119606      6.839130
  C      -1.089231      0.546527      6.109689
  C      -1.603123     -0.405915      5.025973
  C      -1.820452      2.336732      7.584660
  C      -1.770110      3.459050      6.571262
  N      -3.013157      3.377792      5.827749
  H      -1.001823     -0.228044      4.111444
  H      -1.411188     -1.455933      5.314913
  H      -0.528573      1.379340      5.669351
  H      -0.416842      0.028986      6.816244
  H      -1.671928      4.431177      7.079419
  H      -0.891011      3.361567      5.906186
  H      -2.600405      2.561023      8.323101
  H      -0.865238      2.152184      8.106067
  H      -4.824835     -0.280750      8.513010
  H      -4.222820      1.333597      8.927495
  H      -2.889748     -0.835151      7.214836
  H      -2.209973     -0.009472      8.646971
  C      -0.274617      0.898814     -1.779599
  C      -1.765457      0.751773     -1.600325
  O      -2.532476      1.188274     -2.459184
  C      -2.330036      0.081216     -0.381694
  C      -3.726071     -0.061248     -0.343810
  C      -4.394550     -0.650936      0.728131
  O      -5.731686     -0.804612      0.665351
  C      -3.649302     -1.040212      1.882734
  C      -4.366644     -1.510562      3.065447
  O      -5.542084     -1.932972      2.961039
  C      -3.762136     -1.419000      4.475814
  C      -2.244413     -0.947853      1.820384
  C      -1.582403     -0.422513      0.717070
  O      -0.208613     -0.377319      0.686561
  C      -9.553670      9.250813      4.818902
  C      -9.491304      7.876899      4.207019
  O     -10.473126      7.469453      3.519841
  C      -8.335042      7.028567      4.421249
  C      -7.225678      7.440461      5.198041
  C      -6.143064      6.613410      5.423754
  O      -5.077367      7.012985      6.193174
  C      -6.116705      5.291691      4.878394
  C      -5.079681      4.348035      5.163124
  O      -5.200614      3.127282      4.750675
  C      -3.821939      4.581899      5.920849
  C      -7.218618      4.882588      4.086368
  C      -8.302734      5.715014      3.848467
  O      -9.330343      5.268548      3.098737
  C     -12.044854      6.269584      6.376009
  C     -10.761789      6.576035      7.121587
  O     -10.621024      7.697553      7.623534
  C      -9.691742      5.551078      7.269652
  C      -8.588496      5.930693      8.057357
  C      -7.506203      5.093289      8.284218
  O      -6.478497      5.536461      9.043517
  C      -7.486335      3.790383      7.689129
  C      -6.309723      2.953134      7.849540
  O      -5.332234      3.336478      8.548779
  C      -6.239684      1.581601      7.162672
  C      -8.596020      3.405468      6.909257
  C      -9.678838      4.248465      6.691247
  O     -10.666915      3.722793      5.902412
  H       0.164310      1.475855     -0.952935
  H      -0.087003      1.403877     -2.733552
  H       0.221761     -0.081944     -1.764892
  H      -4.298206      0.296189     -1.200566
  H      -5.971711     -1.331900      1.490882
  H      -4.624980     -1.557722      5.150343
  H      -3.112411     -2.304999      4.615991
  H      -1.650766     -1.339862      2.646479
  H       0.124274     -0.803313      1.497325
  H      -9.637799      9.168805      5.914770
  H      -8.653279      9.839491      4.591954
  H     -10.438039      9.771446      4.435382
  H      -7.231132      8.431011      5.657701
  H      -5.313075      7.853587      6.625524
  H      -3.280226      5.467486      5.540449
  H      -4.069562      4.811580      6.976963
  H      -7.227115      3.876424      3.669344
  H      -9.989242      6.050602      3.096693
  H     -11.852492      6.173106      5.291507
  H     -12.530569      5.354287      6.748568
  H     -12.731521      7.113685      6.505739
  H      -8.594816      6.928696      8.495418
  H      -5.819488      4.766590      9.039607
  H      -6.778010      1.637130      6.209818
  H      -6.798400      0.866852      7.801802
  H      -8.628752      2.430808      6.424054
  H     -11.267913      4.427675      5.603968
  N      -2.807557      2.149384      3.208638
  H      -3.401782      2.814616      2.706246
  H      -2.715503      1.314405      2.619958
  H      -1.885030      2.582913      3.282053
  N      -5.513946      0.847278      4.165155
  N      -6.523838      0.619862      3.742185
98
Coordinates from ORCA-job orca E -6771.333100564032
  N      -3.003863     -0.181116      4.808092
  Mo     -3.836536      1.638040      5.318359
  N      -4.895542      1.109200      6.912812
  C      -4.271083      0.543362      8.108717
  C      -2.867157      0.095809      7.751638
  N      -2.249550      1.119543      6.861788
  C      -1.087455      0.568367      6.136227
  C      -1.581836     -0.375787      5.036542
  C      -1.849162      2.324118      7.636058
  C      -1.794463      3.468806      6.648844
  N      -3.026398      3.390402      5.887704
  H      -0.966174     -0.190463      4.132740
  H      -1.392635     -1.426418      5.323286
  H      -0.530735      1.412581      5.713275
  H      -0.418852      0.046151      6.842951
  H      -1.717206      4.428924      7.183160
  H      -0.903969      3.398698      5.995195
  H      -2.639871      2.530747      8.367969
  H      -0.899478      2.134154      8.165590
  H      -4.850720     -0.324959      8.474492
  H      -4.263444      1.286443      8.924585
  H      -2.897608     -0.844360      7.190024
  H      -2.238537     -0.045418      8.647099
  C      -0.304200      0.845121     -1.856685
  C      -1.790680      0.657340     -1.680240
  O      -2.564019      1.029689     -2.563442
  C      -2.343361      0.024230     -0.436737
  C      -3.735644     -0.146908     -0.393983
  C      -4.392815     -0.708246      0.700744
  O      -5.725550     -0.892480      0.644952
  C      -3.640443     -1.040365      1.869183
  C      -4.345381     -1.494933      3.062510
  O      -5.519441     -1.929548      2.974089
  C      -3.729826     -1.395914      4.465977
  C      -2.237829     -0.913053      1.805466
  C      -1.587186     -0.416952      0.683313
  O      -0.214005     -0.341373      0.650900
  C      -9.556755      9.259950      4.813874
  C      -9.491824      7.885658      4.203465
  O     -10.471253      7.477438      3.513235
  C      -8.334892      7.038880      4.421933
  C      -7.227934      7.454776      5.200143
  C      -6.145200      6.629578      5.431117
  O      -5.080325      7.033798      6.199841
  C      -6.115174      5.306371      4.889799
  C      -5.076779      4.365805      5.179724
  O      -5.190716      3.146290      4.760295
  C      -3.826970      4.600657      5.950426
  C      -7.213502      4.893764      4.094610
  C      -8.298642      5.723847      3.852426
  O      -9.323345      5.272646      3.101702
  C     -12.029635      6.283026      6.380884
  C     -10.747214      6.583049      7.129355
  O     -10.598846      7.704914      7.628336
  C      -9.682735      5.552142      7.275723
  C      -8.577458      5.921987      8.065103
  C      -7.501803      5.075470      8.290308
  O      -6.471992      5.508250      9.052918
  C      -7.490829      3.775071      7.690147
  C      -6.320856      2.927796      7.849021
  O      -5.340976      3.302173      8.549297
  C      -6.253138      1.565211      7.144410
  C      -8.601944      3.400838      6.907435
  C      -9.679113      4.252409      6.692652
  O     -10.670712      3.737349      5.901179
  H       0.109527      1.471804     -1.053262
  H      -0.126971      1.315993     -2.829989
  H       0.225599     -0.116003     -1.798186
  H      -4.314874      0.163827     -1.264051
  H      -5.953754     -1.379366      1.501169
  H      -4.584907     -1.545310      5.148437
  H      -3.069276     -2.274992      4.596991
  H      -1.635496     -1.256762      2.646734
  H       0.127335     -0.733600      1.475082
  H      -9.648996      9.176533      5.909081
  H      -8.654537      9.847934      4.593029
  H     -10.438416      9.781103      4.424790
  H      -7.235134      8.446873      5.656324
  H      -5.322808      7.868985      6.638885
  H      -3.274270      5.475603      5.559295
  H      -4.084139      4.851495      6.998816
  H      -7.219337      3.886722      3.679749
  H      -9.983667      6.053882      3.094410
  H     -11.834336      6.189780      5.296817
  H     -12.519293      5.368160      6.749534
  H     -12.714236      7.128546      6.512458
  H      -8.576884      6.918652      8.505901
  H      -5.821166      4.731202      9.050489
  H      -6.784675      1.637801      6.188586
  H      -6.817855      0.843044      7.769042
  H      -8.641866      2.428048      6.419002
  H     -11.271384      4.446329      5.611375
  N      -2.771741      2.230296      3.252038
  H      -3.363833      2.900243      2.753657
  H      -2.660469      1.408162      2.648529
  H      -1.855789      2.671047      3.355453
  N      -5.481426      0.868515      4.144493
  N      -6.491858      0.639454      3.722721
98
Coordinates from ORCA-job orca E -6771.333214753494
  N      -2.994612     -0.197751      4.822520
  Mo     -3.830684      1.620218      5.331136
  N      -4.892201      1.096371      6.926515
  C      -4.269614      0.533281      8.125002
  C      -2.866043      0.083244      7.769896
  N      -2.247661      1.105231      6.878988
  C      -1.084214      0.555847      6.153733
  C      -1.574964     -0.396559      5.060740
  C      -1.848794      2.311659      7.651053
  C      -1.790425      3.453930      6.661044
  N      -3.019254      3.374044      5.895534
  H      -0.952985     -0.221577      4.159008
  H      -1.391660     -1.445476      5.357752
  H      -0.534703      1.401184      5.723885
  H      -0.409266      0.042364      6.861036
  H      -1.714974      4.414839      7.194442
  H      -0.897450      3.382686      6.011128
  H      -2.641033      2.520889      8.380458
  H      -0.900476      2.122501      8.183557
  H      -4.851597     -0.333148      8.491480
  H      -4.262420      1.278468      8.939018
  H      -2.897334     -0.857817      7.209780
  H      -2.237126     -0.056624      8.665423
  C      -0.368162      0.935446     -1.849113
  C      -1.850811      0.726026     -1.664244
  O      -2.634588      1.091295     -2.541414
  C      -2.387022      0.079180     -0.420860
  C      -3.776200     -0.114454     -0.371078
  C      -4.417879     -0.696822      0.722112
  O      -5.747154     -0.904461      0.670878
  C      -3.653391     -1.025572      1.883529
  C      -4.343611     -1.503645      3.076351
  O      -5.510772     -1.958080      2.990360
  C      -3.722997     -1.409723      4.477526
  C      -2.253547     -0.873177      1.813755
  C      -1.617406     -0.358075      0.691844
  O      -0.245579     -0.260097      0.653702
  C      -9.530445      9.255141      4.777254
  C      -9.470194      7.876346      4.176554
  O     -10.454145      7.464661      3.494523
  C      -8.317437      7.026174      4.402644
  C      -7.207405      7.445297      5.175173
  C      -6.127694      6.617842      5.412319
  O      -5.059380      7.026122      6.174365
  C      -6.103151      5.289553      4.883072
  C      -5.067252      4.348058      5.179479
  O      -5.183978      3.126187      4.767700
  C      -3.818361      4.585138      5.950510
  C      -7.204460      4.873798      4.093774
  C      -8.287326      5.705418      3.845875
  O      -9.315617      5.250382      3.102727
  C     -12.020383      6.279034      6.354106
  C     -10.733642      6.582976      7.093739
  O     -10.582811      7.707232      7.586262
  C      -9.671402      5.550078      7.247696
  C      -8.565138      5.924509      8.033567
  C      -7.490604      5.078281      8.265685
  O      -6.458281      5.516582      9.021312
  C      -7.483046      3.772393      7.677565
  C      -6.316621      2.922469      7.847344
  O      -5.341222      3.296193      8.554291
  C      -6.249644      1.554236      7.153794
  C      -8.594352      3.393760      6.897418
  C      -9.670072      4.245412      6.675032
  O     -10.661658      3.724939      5.887585
  H       0.042502      1.562540     -1.044355
  H      -0.204393      1.415247     -2.820502
  H       0.175315     -0.018545     -1.800276
  H      -4.365119      0.192803     -1.236003
  H      -5.961831     -1.405437      1.522615
  H      -4.575888     -1.562784      5.162191
  H      -3.063420     -2.290543      4.603748
  H      -1.640618     -1.214913      2.648209
  H       0.105540     -0.656595      1.471775
  H      -9.617522      9.180046      5.873507
  H      -8.628279      9.840177      4.548157
  H     -10.413093      9.774871      4.388434
  H      -7.209382      8.442237      5.620938
  H      -5.297291      7.867448      6.604099
  H      -3.264117      5.458258      5.557591
  H      -4.078326      4.841431      6.997324
  H      -7.214920      3.862861      3.688449
  H      -9.972805      6.034436      3.087900
  H     -11.829985      6.167738      5.270868
  H     -12.514229      5.373072      6.739294
  H     -12.700123      7.130149      6.474851
  H      -8.562441      6.925270      8.465251
  H      -5.806097      4.740741      9.020031
  H      -6.781232      1.619057      6.197571
  H      -6.814454      0.837064      7.784204
  H      -8.636097      2.416371      6.418147
  H     -11.262661      4.431509      5.592617
  N      -2.767624      2.209206      3.261145
  H      -3.359967      2.878608      2.762257
  H      -2.656327      1.386401      2.658092
  H      -1.851544      2.649853      3.364537
  N      -5.478125      0.844506      4.163746
  N      -6.495265      0.619632      3.755704
98
Coordinates from ORCA-job orca E -6771.333318000529
  N      -2.970770     -0.211623      4.843461
  Mo     -3.813243      1.601769      5.355652
  N      -4.882229      1.078059      6.948345
  C      -4.264052      0.514516      8.148993
  C      -2.859517      0.063882      7.798363
  N      -2.239787      1.087440      6.911303
  C      -1.073167      0.545220      6.185363
  C      -1.556178     -0.418991      5.101511
  C      -1.844765      2.293065      7.686555
  C      -1.782787      3.437373      6.698860
  N      -3.005048      3.356122      5.924298
  H      -0.920589     -0.261881      4.205719
  H      -1.384370     -1.465203      5.414953
  H      -0.537649      1.394469      5.745772
  H      -0.385895      0.046676      6.891742
  H      -1.712971      4.396787      7.235943
  H      -0.884563      3.370190      6.055984
  H      -2.639106      2.500647      8.413914
  H      -0.897964      2.104337      8.221959
  H      -4.849279     -0.351592      8.511157
  H      -4.259996      1.258208      8.964291
  H      -2.888935     -0.877091      7.237976
  H      -2.232492     -0.075856      8.695259
  C      -0.496600      1.053233     -1.866788
  C      -1.971048      0.806517     -1.662376
  O      -2.775171      1.148512     -2.530635
  C      -2.474182      0.150645     -0.410412
  C      -3.856224     -0.083727     -0.342941
  C      -4.466598     -0.691475      0.754609
  O      -5.788353     -0.942508      0.715167
  C      -3.678094     -1.001488      1.904766
  C      -4.338691     -1.510052      3.102476
  O      -5.494567     -1.994993      3.027863
  C      -3.704419     -1.419172      4.497362
  C      -2.284662     -0.804241      1.819337
  C      -1.677895     -0.265860      0.691748
  O      -0.310354     -0.124229      0.641098
  C      -9.490255      9.250688      4.715070
  C      -9.426097      7.867739      4.124359
  O     -10.401426      7.455764      3.429894
  C      -8.278342      7.016234      4.366723
  C      -7.174096      7.435626      5.147949
  C      -6.100200      6.604934      5.400361
  O      -5.037571      7.014662      6.169746
  C      -6.075869      5.273083      4.879317
  C      -5.046255      4.328831      5.189524
  O      -5.164640      3.104636      4.785683
  C      -3.802181      4.567825      5.967439
  C      -7.170755      4.858350      4.080736
  C      -8.246962      5.693447      3.815803
  O      -9.268603      5.240859      3.062641
  C     -11.994649      6.268332      6.280575
  C     -10.719589      6.567935      7.042276
  O     -10.567049      7.695822      7.525268
  C      -9.661929      5.532125      7.212861
  C      -8.561847      5.910675      8.005207
  C      -7.489277      5.065994      8.251693
  O      -6.463986      5.507785      9.013909
  C      -7.477293      3.757140      7.669952
  C      -6.312083      2.908269      7.851990
  O      -5.343942      3.283042      8.568224
  C      -6.240527      1.535207      7.168381
  C      -8.583535      3.372906      6.885691
  C      -9.658097      4.222552      6.650304
  O     -10.645081      3.695157      5.862738
  H      -0.090465      1.689197     -1.066839
  H      -0.358314      1.537550     -2.839867
  H       0.070031      0.112420     -1.825451
  H      -4.464109      0.206642     -1.200638
  H      -5.976591     -1.464196      1.560595
  H      -4.551780     -1.576830      5.188294
  H      -3.046936     -2.302965      4.616216
  H      -1.650996     -1.130644      2.644128
  H       0.060586     -0.518230      1.451600
  H      -9.588155      9.183370      5.810769
  H      -8.584812      9.833025      4.491758
  H     -10.367936      9.769289      4.313828
  H      -7.176131      8.435466      5.587165
  H      -5.273709      7.863183      6.586030
  H      -3.244763      5.439737      5.576722
  H      -4.070129      4.830216      7.011287
  H      -7.181159      3.845679      3.679742
  H      -9.919442      6.029566      3.033203
  H     -11.785617      6.142128      5.202359
  H     -12.504540      5.371945      6.667280
  H     -12.668616      7.127035      6.377765
  H      -8.562611      6.914106      8.430953
  H      -5.813088      4.731099      9.025629
  H      -6.770756      1.590442      6.211153
  H      -6.805225      0.821652      7.803340
  H      -8.621351      2.391907      6.413456
  H     -11.246908      4.397797      5.560694
  N      -2.751663      2.195925      3.284842
  H      -3.342748      2.868927      2.789312
  H      -2.641179      1.376613      2.676452
  H      -1.834663      2.633907      3.391721
  N      -5.464410      0.817796      4.195071
  N      -6.491614      0.599516      3.808420
98
Coordinates from ORCA-job orca E -6771.333440934378
  N      -2.948007     -0.199541      4.843774
  Mo     -3.800670      1.604714      5.373376
  N      -4.880188      1.062678      6.953799
  C      -4.267291      0.490069      8.152999
  C      -2.859234      0.046222      7.806493
  N      -2.237985      1.080904      6.933974
  C      -1.065759      0.554529      6.205305
  C      -1.538265     -0.413535      5.121942
  C      -1.850666      2.278475      7.725474
  C      -1.791086      3.436884      6.754315
  N      -3.006022      3.356062      5.969329
  H      -0.888684     -0.267247      4.233811
  H      -1.375742     -1.458318      5.444917
  H      -0.543867      1.412154      5.765111
  H      -0.368221      0.065210      6.908274
  H      -1.734194      4.388492      7.306858
  H      -0.886056      3.387976      6.118949
  H      -2.647347      2.473045      8.453797
  H      -0.904237      2.087774      8.260703
  H      -4.852809     -0.381027      8.502711
  H      -4.270433      1.225356      8.975878
  H      -2.882798     -0.889783      7.237533
  H      -2.237248     -0.100572      8.705797
  C      -0.574564      1.064752     -1.920699
  C      -2.040614      0.777998     -1.707409
  O      -2.854904      1.064516     -2.586196
  C      -2.522694      0.146630     -0.434661
  C      -3.896764     -0.126074     -0.356658
  C      -4.487078     -0.724107      0.757349
  O      -5.801615     -1.009476      0.728804
  C      -3.686214     -0.989035      1.910019
  C      -4.327068     -1.504744      3.115169
  O      -5.474627     -2.011078      3.052256
  C      -3.683329     -1.407532      4.504490
  C      -2.300018     -0.746850      1.817772
  C      -1.712238     -0.215044      0.676791
  O      -0.350376     -0.027392      0.623107
  C      -9.469513      9.259358      4.698426
  C      -9.402043      7.877083      4.106557
  O     -10.372402      7.468393      3.402846
  C      -8.258386      7.023017      4.358378
  C      -7.160022      7.440670      5.149134
  C      -6.089591      6.608426      5.411009
  O      -5.032685      7.017667      6.188743
  C      -6.062501      5.276236      4.890718
  C      -5.036882      4.330423      5.209319
  O      -5.151797      3.106562      4.803268
  C      -3.799677      4.569289      5.998435
  C      -7.151089      4.863420      4.082581
  C      -8.223806      5.699868      3.807564
  O      -9.238567      5.248401      3.044830
  C     -11.975717      6.263748      6.235319
  C     -10.706142      6.560570      7.007300
  O     -10.558830      7.684785      7.500096
  C      -9.653687      5.520763      7.188139
  C      -8.560992      5.894985      7.992534
  C      -7.492661      5.047559      8.248099
  O      -6.473442      5.485307      9.020287
  C      -7.478147      3.740052      7.663273
  C      -6.317433      2.887260      7.856781
  O      -5.356670      3.257433      8.584913
  C      -6.240063      1.516595      7.168720
  C      -8.577106      3.359894      6.867018
  C      -9.647774      4.212121      6.623089
  O     -10.628803      3.688787      5.825910
  H      -0.187451      1.734527     -1.139255
  H      -0.451917      1.525239     -2.907306
  H       0.019804      0.142584     -1.853085
  H      -4.514752      0.125099     -1.219564
  H      -5.974148     -1.512618      1.589265
  H      -4.525544     -1.567508      5.201627
  H      -3.025006     -2.291223      4.620333
  H      -1.654425     -1.030471      2.649130
  H       0.033072     -0.395147      1.440082
  H      -9.578583      9.190943      5.792976
  H      -8.560657      9.840438      4.485740
  H     -10.341924      9.780321      4.288832
  H      -7.164161      8.440895      5.587578
  H      -5.269570      7.868826      6.599215
  H      -3.237302      5.439099      5.609381
  H      -4.076084      4.839164      7.038234
  H      -7.159658      3.850661      3.681612
  H      -9.888033      6.038198      3.008465
  H     -11.758425      6.138394      5.158632
  H     -12.489586      5.367317      6.616771
  H     -12.649679      7.122993      6.327900
  H      -8.563854      6.897682      8.420156
  H      -5.824523      4.707161      9.036717
  H      -6.766265      1.572827      6.209458
  H      -6.806735      0.800357      7.799008
  H      -8.611661      2.379808      6.392652
  H     -11.225712      4.393472      5.518703
  N      -2.730851      2.232783      3.315054
  H      -3.318349      2.917779      2.831848
  H      -2.621546      1.426051      2.689711
  H      -1.812636      2.664841      3.434742
  N      -5.445114      0.819939      4.200595
  N      -6.477529      0.604389      3.826203
98
Coordinates from ORCA-job orca E -6771.333533530844
  N      -2.929955     -0.168047      4.828125
  Mo     -3.791542      1.623055      5.385583
  N      -4.878259      1.052076      6.951923
  C      -4.265574      0.467223      8.145067
  C      -2.853526      0.034799      7.797719
  N      -2.234752      1.085844      6.942873
  C      -1.058947      0.580998      6.205269
  C      -1.524639     -0.389734      5.123229
  C      -1.854213      2.270578      7.756904
  C      -1.808294      3.450757      6.811761
  N      -3.018011      3.370064      6.019273
  H      -0.862807     -0.255791      4.241534
  H      -1.371552     -1.433279      5.454747
  H      -0.555722      1.449879      5.764079
  H      -0.346112      0.101866      6.900007
  H      -1.768015      4.390402      7.385908
  H      -0.897931      3.430686      6.181510
  H      -2.648748      2.441599      8.493593
  H      -0.903785      2.078195      8.283869
  H      -4.847140     -0.411842      8.481595
  H      -4.274902      1.190028      8.978939
  H      -2.869911     -0.894360      7.217418
  H      -2.236119     -0.121893      8.698499
  C      -0.615267      1.005116     -1.991225
  C      -2.072698      0.678373     -1.775859
  O      -2.888576      0.894218     -2.672765
  C      -2.543537      0.090591     -0.477491
  C      -3.909306     -0.216227     -0.393346
  C      -4.489175     -0.782906      0.742162
  O      -5.797063     -1.096246      0.721434
  C      -3.685034     -0.990492      1.904513
  C      -4.315741     -1.494361      3.120601
  O      -5.456769     -2.015105      3.069755
  C      -3.668459     -1.378573      4.506371
  C      -2.305926     -0.709876      1.808448
  C      -1.728843     -0.200032      0.651377
  O      -0.374303      0.033863      0.599062
  C      -9.467090      9.279311      4.704786
  C      -9.388185      7.902958      4.100520
  O     -10.349698      7.498042      3.382448
  C      -8.250232      7.045667      4.365122
  C      -7.164211      7.455894      5.176385
  C      -6.097761      6.621717      5.447686
  O      -5.053167      7.024138      6.245317
  C      -6.062636      5.293863      4.916839
  C      -5.041407      4.345738      5.241041
  O      -5.148795      3.124784      4.824300
  C      -3.813113      4.581688      6.045502
  C      -7.140177      4.887446      4.090469
  C      -8.208609      5.725953      3.805942
  O      -9.212712      5.280509      3.025414
  C     -11.952989      6.266209      6.199065
  C     -10.695513      6.552707      6.994418
  O     -10.552540      7.672153      7.499093
  C      -9.647483      5.508943      7.179239
  C      -8.568074      5.870309      8.006880
  C      -7.505367      5.017743      8.268986
  O      -6.499367      5.442265      9.065374
  C      -7.482741      3.718350      7.666092
  C      -6.326689      2.860700      7.868895
  O      -5.374462      3.222497      8.611738
  C      -6.240478      1.497387      7.167450
  C      -8.567781      3.351791      6.844589
  C      -9.632925      4.208875      6.594535
  O     -10.600948      3.700079      5.772316
  H      -0.255939      1.717924     -1.235354
  H      -0.498833      1.426437     -2.995765
  H       0.005859      0.104666     -1.879671
  H      -4.529692     -0.016628     -1.267877
  H      -5.961355     -1.569552      1.600655
  H      -4.508560     -1.531310      5.208046
  H      -3.012082     -2.262674      4.629792
  H      -1.655801     -0.936415      2.653701
  H       0.016402     -0.295221      1.428925
  H      -9.595339      9.201350      5.796640
  H      -8.554986      9.863044      4.514489
  H     -10.332133      9.803798      4.284264
  H      -7.175479      8.452495      5.622911
  H      -5.291822      7.877257      6.650705
  H      -3.248932      5.455350      5.666906
  H      -4.098908      4.847923      7.083593
  H      -7.143631      3.877398      3.682554
  H      -9.862638      6.070015      2.988507
  H     -11.718123      6.149275      5.125063
  H     -12.474547      5.367254      6.563424
  H     -12.626230      7.126385      6.287584
  H      -8.577431      6.866621      8.449076
  H      -5.852804      4.662093      9.083333
  H      -6.764526      1.557788      6.207450
  H      -6.806032      0.773708      7.790428
  H      -8.593978      2.379167      6.354833
  H     -11.183574      4.412956      5.456400
  N      -2.717892      2.298076      3.341657
  H      -3.297663      3.009451      2.888064
  H      -2.625596      1.514366      2.685263
  H      -1.792186      2.711128      3.470696
  N      -5.429405      0.843587      4.190273
  N      -6.463991      0.629698      3.820486
98
Coordinates from ORCA-job orca E -6771.333579759391
  N      -2.924572     -0.174537      4.837324
  Mo     -3.785643      1.616532      5.394288
  N      -4.872827      1.045187      6.960495
  C      -4.260675      0.461951      8.154407
  C      -2.848460      0.029501      7.808093
  N      -2.229474      1.080047      6.952296
  C      -1.053772      0.573755      6.215378
  C      -1.521791     -0.404342      5.141562
  C      -1.849015      2.264622      7.766654
  C      -1.804530      3.445989      6.823034
  N      -3.013276      3.363427      6.028551
  H      -0.853494     -0.285162      4.262425
  H      -1.378228     -1.445399      5.484567
  H      -0.553029      1.441280      5.768365
  H      -0.339101      0.099142      6.911282
  H      -1.768148      4.385337      7.397821
  H      -0.892863      3.429579      6.194336
  H      -2.643169      2.433942      8.504226
  H      -0.898203      2.072469      8.292866
  H      -4.840958     -0.417209      8.492928
  H      -4.270265      1.185778      8.987483
  H      -2.864937     -0.900270      7.228888
  H      -2.232513     -0.127043      8.709871
  C      -0.666268      1.063989     -1.986549
  C      -2.117798      0.713141     -1.769261
  O      -2.938671      0.916822     -2.664248
  C      -2.576160      0.114009     -0.471190
  C      -3.937669     -0.209972     -0.383644
  C      -4.507067     -0.784045      0.753346
  O      -5.811627     -1.111449      0.737371
  C      -3.696937     -0.984994      1.913124
  C      -4.318134     -1.497908      3.129991
  O      -5.454060     -2.030184      3.082222
  C      -3.666099     -1.383408      4.513705
  C      -2.321533     -0.687437      1.812588
  C      -1.754640     -0.168536      0.654631
  O      -0.403224      0.082033      0.597038
  C      -9.454911      9.273546      4.685007
  C      -9.375739      7.896552      4.082363
  O     -10.332510      7.493575      3.357371
  C      -8.238266      7.039247      4.350835
  C      -7.156058      7.449596      5.166661
  C      -6.090608      6.616001      5.443138
  O      -5.050254      7.017961      6.246293
  C      -6.053312      5.287880      4.913097
  C      -5.034166      4.339920      5.243187
  O      -5.141642      3.117571      4.829987
  C      -3.808121      4.575912      6.051391
  C      -7.127338      4.880681      4.082254
  C      -8.194014      5.719370      3.791964
  O      -9.194211      5.273598      3.006146
  C     -11.937039      6.260596      6.165967
  C     -10.683539      6.549414      6.966787
  O     -10.546359      7.668049      7.475009
  C      -9.637517      5.505544      7.160752
  C      -8.560411      5.868813      7.990571
  C      -7.500154      5.015357      8.259762
  O      -6.496529      5.441548      9.058734
  C      -7.477104      3.713497      7.662024
  C      -6.322597      2.855022      7.872096
  O      -5.371885      3.218982      8.615476
  C      -6.235738      1.489066      7.176284
  C      -8.560212      3.345253      6.838659
  C      -9.623390      4.202854      6.582322
  O     -10.591448      3.691102      5.761701
  H      -0.317555      1.781713     -1.230329
  H      -0.557508      1.487730     -2.990925
  H      -0.030864      0.173303     -1.876837
  H      -4.563435     -0.016685     -1.255727
  H      -5.967502     -1.584189      1.618845
  H      -4.504339     -1.537144      5.217480
  H      -3.010830     -2.268952      4.631030
  H      -1.666094     -0.905605      2.655861
  H      -0.004353     -0.245121      1.423808
  H      -9.588038      9.196653      5.776401
  H      -8.540963      9.855490      4.497986
  H     -10.317163      9.799129      4.260057
  H      -7.170219      8.445915      5.613826
  H      -5.289636      7.872555      6.648202
  H      -3.241998      5.448409      5.672949
  H      -4.095939      4.842919      7.088494
  H      -7.129154      3.870174      3.675466
  H      -9.843458      6.063472      2.965381
  H     -11.697286      6.142639      5.093191
  H     -12.458935      5.361318      6.529171
  H     -12.611541      7.120139      6.250603
  H      -8.569424      6.867008      8.428396
  H      -5.851092      4.660343      9.081607
  H      -6.761290      1.544326      6.216863
  H      -6.799281      0.767449      7.803361
  H      -8.587362      2.370429      6.353413
  H     -11.173818      4.403316      5.443687
  N      -2.714628      2.293972      3.350435
  H      -3.290580      3.012860      2.903732
  H      -2.631105      1.513311      2.689388
  H      -1.785153      2.699041      3.477575
  N      -5.426291      0.834436      4.199256
  N      -6.463411      0.623074      3.835201
98
Coordinates from ORCA-job orca E -6771.333636746670
  N      -2.923557     -0.185093      4.849237
  Mo     -3.779761      1.608326      5.404252
  N      -4.864323      1.038644      6.973465
  C      -4.250073      0.460903      8.168048
  C      -2.838279      0.027705      7.821220
  N      -2.220512      1.074759      6.959617
  C      -1.048264      0.563012      6.220264
  C      -1.524270     -0.427411      5.162336
  C      -1.835336      2.260537      7.770002
  C      -1.795417      3.440808      6.824945
  N      -3.006629      3.355270      6.033993
  H      -0.850220     -0.333228      4.284407
  H      -1.394789     -1.463768      5.524415
  H      -0.551791      1.426780      5.761186
  H      -0.329313      0.095208      6.916301
  H      -1.759951      4.381480      7.397459
  H      -0.885422      3.425674      6.193761
  H      -2.624740      2.429783      8.512683
  H      -0.881454      2.068682      8.290602
  H      -4.827516     -0.417544      8.513288
  H      -4.258007      1.188326      8.998236
  H      -2.855792     -0.904790      7.246684
  H      -2.222219     -0.125503      8.723447
  C      -0.724834      1.147333     -1.966122
  C      -2.167738      0.761034     -1.752641
  O      -2.993447      0.955150     -2.644913
  C      -2.612716      0.143071     -0.458021
  C      -3.969081     -0.201359     -0.369947
  C      -4.527733     -0.787305      0.766240
  O      -5.827962     -1.132448      0.752109
  C      -3.712748     -0.981855      1.924337
  C      -4.325562     -1.504247      3.141163
  O      -5.455960     -2.048478      3.095289
  C      -3.669796     -1.391202      4.523442
  C      -2.341757     -0.665410      1.821225
  C      -1.785097     -0.133975      0.664437
  O      -0.437304      0.134791      0.602792
  C      -9.440151      9.265600      4.659890
  C      -9.360781      7.888169      4.058590
  O     -10.314138      7.485725      3.329455
  C      -8.224128      7.030640      4.332032
  C      -7.145467      7.441876      5.151530
  C      -6.081494      6.608886      5.434614
  O      -5.045571      7.010678      6.242895
  C      -6.043037      5.279621      4.907616
  C      -5.026434      4.332201      5.244894
  O      -5.134777      3.107937      4.837018
  C      -3.801291      4.568916      6.054499
  C      -7.113960      4.870623      4.073342
  C      -8.178428      5.709491      3.776222
  O      -9.175452      5.262235      2.986547
  C     -11.919826      6.255814      6.129609
  C     -10.671854      6.543519      6.939549
  O     -10.536866      7.663051      7.446606
  C      -9.627212      5.500068      7.140690
  C      -8.555664      5.863121      7.977813
  C      -7.498040      5.008797      8.254464
  O      -6.499895      5.434910      9.060907
  C      -7.471057      3.706687      7.657818
  C      -6.318333      2.848082      7.877910
  O      -5.372237      3.214295      8.625657
  C      -6.228763      1.478734      7.189847
  C      -8.548341      3.339125      6.826478
  C      -9.608797      4.197544      6.562232
  O     -10.570244      3.686355      5.733069
  H      -0.393642      1.866962     -1.203816
  H      -0.624283      1.580815     -2.967164
  H      -0.069449      0.270617     -1.863062
  H      -4.599709     -0.013634     -1.239635
  H      -5.975680     -1.607017      1.634439
  H      -4.506381     -1.544907      5.229139
  H      -3.016450     -2.278867      4.633304
  H      -1.681736     -0.876429      2.662606
  H      -0.029883     -0.190718      1.426028
  H      -9.577333      9.189712      5.750897
  H      -8.524645      9.845783      4.475256
  H     -10.299996      9.792097      4.231183
  H      -7.162210      8.438471      5.597937
  H      -5.283684      7.868930      6.637690
  H      -3.233098      5.439438      5.674750
  H      -4.089158      4.836092      7.091175
  H      -7.114734      3.858793      3.670013
  H      -9.823714      6.052453      2.940713
  H     -11.672723      6.134288      5.058982
  H     -12.446632      5.358981      6.491652
  H     -12.592318      7.117520      6.207172
  H      -8.566887      6.861337      8.415321
  H      -5.854500      4.653684      9.087348
  H      -6.756890      1.525962      6.231450
  H      -6.788033      0.759278      7.822992
  H      -8.573467      2.364478      6.340919
  H     -11.148720      4.399683      5.410592
  N      -2.716248      2.283706      3.358145
  H      -3.285450      3.015148      2.923278
  H      -2.650842      1.506759      2.690922
  H      -1.779185      2.673410      3.477394
  N      -5.428034      0.823544      4.210726
  N      -6.466824      0.613847      3.850572
98
Coordinates from ORCA-job orca E -6771.333683812953
  N      -2.923307     -0.188513      4.857114
  Mo     -3.774195      1.605107      5.417838
  N      -4.855617      1.030329      6.987700
  C      -4.236686      0.457543      8.181596
  C      -2.825471      0.024761      7.831621
  N      -2.210628      1.071081      6.966426
  C      -1.043423      0.557974      6.218924
  C      -1.529158     -0.447118      5.181430
  C      -1.819467      2.255343      7.776073
  C      -1.788448      3.438222      6.834272
  N      -3.003428      3.350688      6.049177
  H      -0.848898     -0.386239      4.305201
  H      -1.418346     -1.476710      5.568499
  H      -0.558177      1.419711      5.744195
  H      -0.314241      0.100316      6.911100
  H      -1.754507      4.377737      7.408794
  H      -0.881561      3.428595      6.198575
  H      -2.601325      2.420303      8.527664
  H      -0.860371      2.062694      8.286717
  H      -4.810450     -0.420655      8.533652
  H      -4.242096      1.188010      9.009355
  H      -2.844466     -0.909074      7.259514
  H      -2.207756     -0.126795      8.732966
  C      -0.784288      1.214096     -1.957705
  C      -2.216563      0.788834     -1.747967
  O      -3.044542      0.957965     -2.642942
  C      -2.648035      0.159413     -0.453560
  C      -3.998064     -0.208740     -0.364809
  C      -4.545466     -0.802420      0.772846
  O      -5.839418     -1.171032      0.759754
  C      -3.726890     -0.980817      1.931659
  C      -4.331893     -1.508291      3.149826
  O      -5.456511     -2.065231      3.106273
  C      -3.675372     -1.391625      4.531545
  C      -2.361324     -0.642350      1.826172
  C      -1.815179     -0.103548      0.668320
  O      -0.471902      0.187234      0.603597
  C      -9.426084      9.266214      4.636171
  C      -9.340923      7.889624      4.033817
  O     -10.285581      7.487643      3.293685
  C      -8.207456      7.031320      4.318439
  C      -7.136094      7.440440      5.148241
  C      -6.075948      6.605895      5.440734
  O      -5.046586      7.005087      6.258053
  C      -6.035608      5.276454      4.914023
  C      -5.022720      4.328308      5.258792
  O      -5.130829      3.103403      4.851922
  C      -3.799861      4.564085      6.072255
  C      -7.099906      4.869184      4.070059
  C      -8.159157      5.710737      3.762784
  O      -9.150198      5.266815      2.963039
  C     -11.902362      6.243267      6.087933
  C     -10.660679      6.533028      6.906743
  O     -10.530648      7.653434      7.413525
  C      -9.616918      5.490959      7.117497
  C      -8.550949      5.855666      7.961073
  C      -7.495551      5.001339      8.246603
  O      -6.503275      5.429843      9.059328
  C      -7.464611      3.697498      7.653707
  C      -6.314849      2.837906      7.886006
  O      -5.372906      3.206620      8.637613
  C      -6.222000      1.464770      7.206534
  C      -8.536252      3.328955      6.815425
  C      -9.594311      4.187379      6.542161
  O     -10.551081      3.673954      5.708335
  H      -0.474492      1.940654     -1.192913
  H      -0.692607      1.652065     -2.957682
  H      -0.105738      0.355186     -1.855653
  H      -4.632825     -0.033745     -1.234082
  H      -5.977932     -1.645941      1.644007
  H      -4.511517     -1.541927      5.238378
  H      -3.025106     -2.281821      4.638925
  H      -1.697354     -0.839512      2.667748
  H      -0.056699     -0.130435      1.425990
  H      -9.575353      9.188562      5.725542
  H      -8.508285      9.845967      4.462027
  H     -10.280865      9.793830      4.198733
  H      -7.155909      8.436646      5.595371
  H      -5.282360      7.867844      6.644377
  H      -3.230220      5.435062      5.696123
  H      -4.089762      4.825852      7.109643
  H      -7.098684      3.857267      3.667073
  H      -9.795057      6.058995      2.911322
  H     -11.648398      6.122565      5.018860
  H     -12.429475      5.345128      6.446112
  H     -12.576450      7.104068      6.161332
  H      -8.564527      6.854751      8.396429
  H      -5.856619      4.649589      9.090016
  H      -6.754370      1.502425      6.250184
  H      -6.774320      0.747016      7.847489
  H      -8.559713      2.353433      6.331571
  H     -11.124375      4.387580      5.377409
  N      -2.718406      2.287709      3.372625
  H      -3.278081      3.038687      2.959223
  H      -2.678959      1.520500      2.692051
  H      -1.770943      2.654916      3.481684
  N      -5.429415      0.821802      4.217309
  N      -6.468513      0.615229      3.856819
98
Coordinates from ORCA-job orca E -6771.333723885775
  N      -2.924356     -0.190554      4.860331
  Mo     -3.770508      1.604995      5.424383
  N      -4.850754      1.027883      6.994314
  C      -4.228716      0.460533      8.189011
  C      -2.818302      0.026177      7.837528
  N      -2.204746      1.070491      6.968876
  C      -1.041925      0.555876      6.214671
  C      -1.534489     -0.460537      5.193634
  C      -1.807878      2.254213      7.776357
  C      -1.781886      3.437363      6.834901
  N      -3.000455      3.349244      6.056133
  H      -0.850252     -0.426245      4.318887
  H      -1.437828     -1.483830      5.601195
  H      -0.566523      1.415562      5.726627
  H      -0.303847      0.107078      6.903311
  H      -1.745826      4.376539      7.409953
  H      -0.878369      3.428163      6.194583
  H      -2.584009      2.418656      8.533929
  H      -0.845245      2.060454      8.279972
  H      -4.801579     -0.415993      8.546698
  H      -4.231849      1.194904      9.013365
  H      -2.839069     -0.909279      7.268275
  H      -2.198510     -0.122896      8.737830
  C      -0.812181      1.244883     -1.951935
  C      -2.236957      0.792553     -1.748733
  O      -3.063979      0.945734     -2.647505
  C      -2.664142      0.162568     -0.453217
  C      -4.010452     -0.219076     -0.365271
  C      -4.553420     -0.815011      0.773573
  O      -5.843211     -1.197095      0.759163
  C      -3.734735     -0.980879      1.934377
  C      -4.336151     -1.510016      3.153182
  O      -5.457713     -2.074130      3.111081
  C      -3.680667     -1.391150      4.534800
  C      -2.372705     -0.627898      1.829976
  C      -1.830625     -0.087839      0.671146
  O      -0.490150      0.216573      0.607531
  C      -9.415517      9.268238      4.632606
  C      -9.329864      7.893133      4.027027
  O     -10.273888      7.493534      3.284729
  C      -8.198141      7.033008      4.313961
  C      -7.128141      7.441476      5.146159
  C      -6.069713      6.605830      5.441745
  O      -5.041833      7.004272      6.261101
  C      -6.029726      5.275828      4.916344
  C      -5.018490      4.327259      5.264365
  O      -5.127111      3.101816      4.858531
  C      -3.796393      4.563096      6.078830
  C      -7.092388      4.869211      4.070109
  C      -8.149712      5.711909      3.759190
  O      -9.138790      5.267872      2.957166
  C     -11.899838      6.235374      6.069362
  C     -10.661317      6.525127      6.892935
  O     -10.533102      7.645775      7.399723
  C      -9.616853      5.484270      7.105929
  C      -8.555548      5.848666      7.955564
  C      -7.500228      4.995299      8.244329
  O      -6.512893      5.423429      9.063108
  C      -7.464218      3.692895      7.648986
  C      -6.314991      2.834451      7.886880
  O      -5.378312      3.203863      8.644819
  C      -6.218536      1.458955      7.212572
  C      -8.530979      3.324605      6.804433
  C      -9.588749      4.182239      6.527376
  O     -10.539365      3.669529      5.685985
  H      -0.518947      1.974630     -1.183585
  H      -0.725434      1.688272     -2.949996
  H      -0.117335      0.399061     -1.851006
  H      -4.646046     -0.053312     -1.235703
  H      -5.979020     -1.667935      1.646528
  H      -4.516976     -1.538950      5.241957
  H      -3.032758     -2.283106      4.642592
  H      -1.708430     -0.814222      2.673770
  H      -0.073136     -0.093329      1.431920
  H      -9.567901      9.187432      5.721273
  H      -8.496750      9.847552      4.462400
  H     -10.268704      9.797812      4.194423
  H      -7.147694      8.438058      5.592437
  H      -5.275492      7.869351      6.643462
  H      -3.225310      5.433161      5.703207
  H      -4.087267      4.823915      7.116260
  H      -7.091134      3.856895      3.668201
  H      -9.782757      6.060608      2.901869
  H     -11.642794      6.117923      5.000662
  H     -12.426540      5.335467      6.423477
  H     -12.575337      7.095084      6.142878
  H      -8.572848      6.846531      8.393571
  H      -5.865654      4.643919      9.096079
  H      -6.752198      1.490695      6.256886
  H      -6.766927      0.741780      7.857501
  H      -8.550655      2.350584      6.317451
  H     -11.109621      4.383463      5.350640
  N      -2.717086      2.290791      3.381711
  H      -3.271626      3.051298      2.979058
  H      -2.691236      1.528234      2.694995
  H      -1.764138      2.645740      3.484266
  N      -5.429824      0.822977      4.218507
  N      -6.467928      0.617225      3.855461
98
Coordinates from ORCA-job orca E -6771.333781098007
  N      -2.936968     -0.194060      4.858583
  Mo     -3.771990      1.608008      5.425185
  N      -4.847551      1.033010      6.998569
  C      -4.218482      0.476937      8.195232
  C      -2.811382      0.035862      7.839231
  N      -2.199576      1.073630      6.961215
  C      -1.046043      0.552441      6.196242
  C      -1.551772     -0.478145      5.199276
  C      -1.790632      2.258705      7.760726
  C      -1.771093      3.438486      6.814858
  N      -2.998103      3.351025      6.050515
  H      -0.866480     -0.480447      4.324573
  H      -1.472833     -1.492108      5.634233
  H      -0.583333      1.406897      5.687528
  H      -0.295317      0.115025      6.878648
  H      -1.724953      4.379221      7.386742
  H      -0.875455      3.422588      6.163983
  H      -2.557693      2.427599      8.526467
  H      -0.823077      2.063101      8.254236
  H      -4.791971     -0.394027      8.565242
  H      -4.214433      1.220346      9.011284
  H      -2.838480     -0.903249      7.276509
  H      -2.185733     -0.108165      8.736240
  C      -0.795513      1.245670     -1.938158
  C      -2.218694      0.783291     -1.747106
  O      -3.037334      0.924179     -2.655854
  C      -2.654361      0.156804     -0.453399
  C      -4.001294     -0.224453     -0.371941
  C      -4.550554     -0.819875      0.764526
  O      -5.839594     -1.202556      0.743222
  C      -3.738149     -0.982918      1.929738
  C      -4.346281     -1.509625      3.145657
  O      -5.468798     -2.072535      3.097862
  C      -3.699876     -1.390109      4.530917
  C      -2.375472     -0.629880      1.832933
  C      -1.826968     -0.092249      0.676123
  O      -0.485641      0.210615      0.620166
  C      -9.416328      9.272026      4.644242
  C      -9.329710      7.897769      4.036636
  O     -10.275224      7.498064      3.295947
  C      -8.197913      7.037529      4.322067
  C      -7.125918      7.445727      5.152564
  C      -6.067756      6.608772      5.446193
  O      -5.037633      7.006840      6.263061
  C      -6.029682      5.278381      4.921306
  C      -5.018315      4.329219      5.267877
  O      -5.128512      3.103757      4.861551
  C      -3.794292      4.564597      6.079345
  C      -7.094068      4.872759      4.077075
  C      -8.151052      5.716508      3.767476
  O      -9.141695      5.273183      2.967389
  C     -11.911827      6.223622      6.072174
  C     -10.672195      6.517419      6.892523
  O     -10.545788      7.638848      7.398037
  C      -9.623976      5.479857      7.103771
  C      -8.565175      5.846339      7.955682
  C      -7.506804      4.996693      8.244226
  O      -6.521916      5.427555      9.063950
  C      -7.465656      3.695083      7.647438
  C      -6.316474      2.838250      7.889045
  O      -5.381233      3.210233      8.648109
  C      -6.216321      1.461224      7.217944
  C      -8.529220      3.324886      6.799718
  C      -9.589216      4.179558      6.521570
  O     -10.534263      3.666213      5.674352
  H      -0.512131      1.972445     -1.163280
  H      -0.706504      1.697271     -2.932406
  H      -0.094112      0.404950     -1.839735
  H      -4.632710     -0.058750     -1.245432
  H      -5.980951     -1.669882      1.631876
  H      -4.540541     -1.531295      5.234177
  H      -3.057970     -2.285701      4.646203
  H      -1.716842     -0.815190      2.681346
  H      -0.075173     -0.095968      1.449027
  H      -9.567745      9.188608      5.732749
  H      -8.498444      9.852734      4.474181
  H     -10.270703      9.801397      4.208195
  H      -7.143015      8.442775      5.597826
  H      -5.269059      7.872619      6.645151
  H      -3.224108      5.435440      5.705035
  H      -4.083602      4.821277      7.118537
  H      -7.094180      3.860361      3.675352
  H      -9.784908      6.066476      2.911802
  H     -11.657987      6.112967      5.001926
  H     -12.431894      5.318798      6.423287
  H     -12.592178      7.079026      6.151937
  H      -8.586857      6.843088      8.396117
  H      -5.871844      4.650609      9.097030
  H      -6.752159      1.487759      6.263503
  H      -6.759551      0.743813      7.866983
  H      -8.544224      2.352469      6.309397
  H     -11.101892      4.379487      5.333371
  N      -2.720615      2.288118      3.383477
  H      -3.272284      3.054083      2.987385
  H      -2.708057      1.526088      2.695494
  H      -1.762699      2.633151      3.474665
  N      -5.437634      0.831299      4.213632
  N      -6.471531      0.626301      3.839864
98
Coordinates from ORCA-job orca E -6771.333796306102
  N      -2.933024     -0.200726      4.865625
  Mo     -3.762812      1.606364      5.437473
  N      -4.841590      1.029215      7.007609
  C      -4.211482      0.482801      8.209107
  C      -2.806611      0.034533      7.854167
  N      -2.192457      1.068379      6.972651
  C      -1.044593      0.544372      6.200304
  C      -1.558982     -0.506180      5.233539
  C      -1.776723      2.252390      7.770328
  C      -1.759668      3.432976      6.825260
  N      -2.990087      3.346777      6.067501
  H      -0.862012     -0.560891      4.369471
  H      -1.510638     -1.505178      5.707151
  H      -0.600426      1.393706      5.666953
  H      -0.278059      0.125910      6.877123
  H      -1.709118      4.372440      7.398945
  H      -0.867352      3.415481      6.169875
  H      -2.540130      2.423104      8.539248
  H      -0.807548      2.053983      8.259467
  H      -4.788460     -0.382245      8.587271
  H      -4.203659      1.234562      9.017121
  H      -2.838932     -0.906429      7.295076
  H      -2.179126     -0.107906      8.750058
  C      -0.852367      1.298598     -1.942707
  C      -2.261080      0.791398     -1.757386
  O      -3.076442      0.896264     -2.674370
  C      -2.688446      0.171039     -0.459055
  C      -4.027495     -0.236075     -0.375600
  C      -4.566636     -0.835178      0.764309
  O      -5.846730     -1.243953      0.743618
  C      -3.752014     -0.975002      1.930861
  C      -4.349343     -1.509473      3.147750
  O      -5.465742     -2.086557      3.103095
  C      -3.703383     -1.390721      4.532101
  C      -2.396643     -0.592849      1.833889
  C      -1.857802     -0.052180      0.674008
  O      -0.522448      0.277254      0.618827
  C      -9.398290      9.272543      4.632953
  C      -9.307832      7.898635      4.024829
  O     -10.251983      7.497761      3.282679
  C      -8.178674      7.037539      4.316524
  C      -7.108137      7.446134      5.149327
  C      -6.052387      6.607501      5.447289
  O      -5.022334      7.006621      6.264340
  C      -6.014934      5.275568      4.925957
  C      -5.005181      4.326128      5.276876
  O      -5.114942      3.099925      4.871066
  C      -3.783905      4.561426      6.092499
  C      -7.077730      4.870182      4.079843
  C      -8.132344      5.715302      3.765229
  O      -9.121800      5.272009      2.964197
  C     -11.910477      6.204820      6.041500
  C     -10.674483      6.504497      6.865044
  O     -10.552271      7.627471      7.367819
  C      -9.623826      5.469932      7.081297
  C      -8.569860      5.840193      7.937461
  C      -7.510430      4.993951      8.232059
  O      -6.529896      5.428392      9.054518
  C      -7.464256      3.691181      7.637884
  C      -6.316823      2.835078      7.889125
  O      -5.385898      3.209834      8.652460
  C      -6.211648      1.455679      7.223132
  C      -8.522321      3.317430      6.785021
  C      -9.582927      4.169384      6.500068
  O     -10.521516      3.653585      5.647702
  H      -0.593873      2.032357     -1.165688
  H      -0.776018      1.755826     -2.935521
  H      -0.123946      0.481003     -1.845293
  H      -4.661237     -0.088927     -1.250808
  H      -5.980029     -1.706155      1.637302
  H      -4.544862     -1.530475      5.234971
  H      -3.066870     -2.290086      4.649054
  H      -1.736291     -0.757839      2.684999
  H      -0.108877     -0.017506      1.450435
  H      -9.553001      9.187206      5.720814
  H      -8.480859      9.854982      4.466467
  H     -10.252320      9.800990      4.195204
  H      -7.123294      8.444895      5.590772
  H      -5.254461      7.872159      6.646497
  H      -3.211387      5.431169      5.719443
  H      -4.077631      4.820124      7.130226
  H      -7.078867      3.856896      3.680292
  H      -9.763516      6.066390      2.904932
  H     -11.652977      6.097183      4.971802
  H     -12.426583      5.296572      6.389584
  H     -12.596070      7.056178      6.120467
  H      -8.596188      6.837394      8.376730
  H      -5.879309      4.652138      9.093533
  H      -6.746227      1.476586      6.268061
  H      -6.752935      0.739028      7.874772
  H      -8.532384      2.344654      6.295295
  H     -11.088680      4.364824      5.301778
  N      -2.703942      2.292728      3.405635
  H      -3.253575      3.061955      3.012978
  H      -2.696043      1.532430      2.715266
  H      -1.743868      2.632646      3.494457
  N      -5.428911      0.831244      4.216743
  N      -6.461951      0.629299      3.839392
98
Coordinates from ORCA-job orca E -6771.333844526846
  N      -2.951022     -0.197548      4.852132
  Mo     -3.772917      1.615088      5.421254
  N      -4.844450      1.047632      6.998715
  C      -4.208876      0.505802      8.200034
  C      -2.807744      0.050838      7.839448
  N      -2.194288      1.078626      6.949731
  C      -1.051929      0.546508      6.175353
  C      -1.573425     -0.500448      5.207724
  C      -1.771491      2.265620      7.739759
  C      -1.756382      3.441523      6.788518
  N      -2.992936      3.357135      6.040269
  H      -0.884642     -0.549025      4.337170
  H      -1.519025     -1.502373      5.675042
  H      -0.603953      1.392799      5.640049
  H      -0.285822      0.124849      6.850533
  H      -1.695729      4.383900      7.356198
  H      -0.869418      3.415120      6.126115
  H      -2.532418      2.442646      8.509791
  H      -0.801390      2.067329      8.226887
  H      -4.787392     -0.354807      8.585753
  H      -4.193770      1.262129      9.003358
  H      -2.846609     -0.892297      7.284525
  H      -2.175966     -0.090045      8.732533
  C      -0.754945      1.215857     -1.933553
  C      -2.178938      0.749441     -1.756676
  O      -2.986074      0.881165     -2.677569
  C      -2.631354      0.139591     -0.462305
  C      -3.981354     -0.231577     -0.387875
  C      -4.543735     -0.818288      0.746956
  O      -5.834627     -1.191437      0.717947
  C      -3.740174     -0.982778      1.917688
  C      -4.358396     -1.504176      3.130450
  O      -5.484019     -2.060951      3.075913
  C      -3.723312     -1.386545      4.520170
  C      -2.374008     -0.638732      1.829728
  C      -1.813409     -0.108982      0.674612
  O      -0.469484      0.183996      0.628643
  C      -9.420847      9.278011      4.675356
  C      -9.333767      7.905785      4.062962
  O     -10.281272      7.508498      3.322856
  C      -8.201239      7.045360      4.342801
  C      -7.127128      7.451675      5.172073
  C      -6.067775      6.613926      5.459489
  O      -5.034320      7.011023      6.273663
  C      -6.029800      5.285132      4.930684
  C      -5.016044      4.335755      5.270584
  O      -5.126675      3.111177      4.860739
  C      -3.789660      4.569449      6.079201
  C      -7.096057      4.882045      4.087918
  C      -8.154511      5.726142      3.783546
  O      -9.146329      5.284751      2.984643
  C     -11.936287      6.202243      6.080464
  C     -10.696686      6.506477      6.896762
  O     -10.577963      7.627982      7.403463
  C      -9.640782      5.475550      7.105323
  C      -8.582986      5.848891      7.955326
  C      -7.518342      5.006696      8.242256
  O      -6.533928      5.443584      9.058700
  C      -7.471251      3.704562      7.646391
  C      -6.317515      2.853919      7.886646
  O      -5.382622      3.231460      8.643945
  C      -6.213252      1.475270      7.218580
  C      -8.533865      3.327242      6.800660
  C      -9.599371      4.175378      6.523112
  O     -10.542613      3.656747      5.677784
  H      -0.477192      1.937994     -1.152440
  H      -0.660944      1.674474     -2.924184
  H      -0.052237      0.375827     -1.836701
  H      -4.604969     -0.065332     -1.266979
  H      -5.985148     -1.656218      1.606855
  H      -4.571078     -1.518186      5.216860
  H      -3.092140     -2.288075      4.649014
  H      -1.723693     -0.825556      2.684093
  H      -0.070098     -0.122660      1.462909
  H      -9.569858      9.189844      5.763802
  H      -8.504303      9.861074      4.505956
  H     -10.277182      9.807614      4.243574
  H      -7.142191      8.447872      5.619292
  H      -5.269487      7.870925      6.666523
  H      -3.223131      5.443955      5.708245
  H      -4.077474      4.821414      7.120351
  H      -7.096972      3.871306      3.681938
  H      -9.790746      6.077965      2.933504
  H     -11.684628      6.105634      5.008261
  H     -12.441714      5.286430      6.424114
  H     -12.628831      7.046803      6.170830
  H      -8.610431      6.845625      8.395659
  H      -5.880664      4.669278      9.093247
  H      -6.748974      1.498212      6.264131
  H      -6.754532      0.757844      7.869668
  H      -8.542830      2.354785      6.310339
  H     -11.112188      4.366612      5.333061
  N      -2.716345      2.285290      3.382002
  H      -3.271120      3.045668      2.979242
  H      -2.704102      1.517247      2.700591
  H      -1.758896      2.633625      3.466501
  N      -5.441119      0.844697      4.207550
  N      -6.470618      0.642270      3.821193
98
Coordinates from ORCA-job orca E -6771.333871506459
  N      -2.950066     -0.200843      4.852862
  Mo     -3.773557      1.613043      5.419464
  N      -4.845278      1.049899      6.998355
  C      -4.211478      0.507379      8.200113
  C      -2.810547      0.051220      7.840656
  N      -2.195372      1.077522      6.950169
  C      -1.052098      0.542671      6.179656
  C      -1.572447     -0.502745      5.209023
  C      -1.773275      2.265644      7.739010
  C      -1.755999      3.440143      6.785905
  N      -2.992390      3.356115      6.037036
  H      -0.882584     -0.546226      4.339072
  H      -1.516256     -1.506525      5.671987
  H      -0.599893      1.388053      5.646187
  H      -0.288942      0.119676      6.857198
  H      -1.694130      4.383746      7.351268
  H      -0.868552      3.411431      6.124101
  H      -2.536362      2.444887      8.506407
  H      -0.804642      2.067751      8.229007
  H      -4.790852     -0.352742      8.585529
  H      -4.196364      1.263657      9.003545
  H      -2.849879     -0.892208      7.286272
  H      -2.180271     -0.090269      8.734698
  C      -0.751235      1.217087     -1.933221
  C      -2.177748      0.759142     -1.754054
  O      -2.982809      0.886106     -2.677248
  C      -2.630046      0.145992     -0.460984
  C      -3.980316     -0.223877     -0.387201
  C      -4.543485     -0.810635      0.746999
  O      -5.835591     -1.180513      0.718492
  C      -3.739744     -0.979416      1.917017
  C      -4.358224     -1.503191      3.128935
  O      -5.484464     -2.057775      3.073474
  C      -3.721129     -1.389890      4.518330
  C      -2.373165     -0.637320      1.829088
  C      -1.812016     -0.105709      0.675000
  O      -0.468007      0.185927      0.628758
  C      -9.423398      9.273005      4.672395
  C      -9.337500      7.899393      4.063104
  O     -10.285767      7.500353      3.325083
  C      -8.203391      7.040516      4.341167
  C      -7.128783      7.448057      5.168722
  C      -6.068397      6.611651      5.455626
  O      -5.035018      7.009595      6.269495
  C      -6.029816      5.282879      4.927216
  C      -5.015350      4.334460      5.266756
  O      -5.125302      3.109725      4.857722
  C      -3.788219      4.568814      6.074323
  C      -7.096551      4.878309      4.085632
  C      -8.156378      5.720994      3.782473
  O      -9.148947      5.278351      2.985001
  C     -11.935837      6.208185      6.084965
  C     -10.695880      6.510345      6.901591
  O     -10.575161      7.632018      7.407251
  C      -9.640856      5.478347      7.109584
  C      -8.582509      5.851157      7.959012
  C      -7.518189      5.008454      8.245366
  O      -6.532514      5.445107      9.060642
  C      -7.472278      3.706137      7.649776
  C      -6.317671      2.855764      7.888370
  O      -5.381608      3.233618      8.643744
  C      -6.213711      1.478622      7.217521
  C      -8.535549      3.329361      6.804616
  C      -9.600524      4.178114      6.527204
  O     -10.543531      3.660593      5.681059
  H      -0.468840      1.941112     -1.155677
  H      -0.654174      1.669399     -2.926374
  H      -0.054453      0.372625     -1.831825
  H      -4.603392     -0.055883     -1.266344
  H      -5.986616     -1.646741      1.606227
  H      -4.568361     -1.524847      5.215087
  H      -3.089163     -2.291233      4.643239
  H      -1.722636     -0.826542      2.682793
  H      -0.067741     -0.124652      1.461169
  H      -9.569798      9.188042      5.761473
  H      -8.507359      9.855807      4.499419
  H     -10.280745      9.801262      4.240984
  H      -7.144809      8.444125      5.616149
  H      -5.273356      7.866728      6.666471
  H      -3.222160      5.442823      5.700911
  H      -4.074703      4.824006      7.114867
  H      -7.097407      3.867376      3.680152
  H      -9.794384      6.070855      2.935252
  H     -11.682742      6.108601      5.013380
  H     -12.444466      5.294760      6.430191
  H     -12.626031      7.054856      6.172906
  H      -8.609087      6.848170      8.398708
  H      -5.879113      4.670743      9.093753
  H      -6.747617      1.504897      6.262020
  H      -6.758213      0.760743      7.865389
  H      -8.545070      2.356591      6.314981
  H     -11.113766      4.370998      5.338587
  N      -2.714624      2.279659      3.379204
  H      -3.272585      3.032654      2.966957
  H      -2.692431      1.506818      2.703670
  H      -1.761079      2.637090      3.468449
  N      -5.439379      0.839959      4.212571
  N      -6.469999      0.636643      3.828886
98
Coordinates from ORCA-job orca E -6771.333905649699
  N      -2.955958     -0.207950      4.853106
  Mo     -3.774492      1.611639      5.417528
  N      -4.842844      1.057276      7.001582
  C      -4.206789      0.520195      8.204504
  C      -2.808766      0.057398      7.842891
  N      -2.192413      1.077418      6.945373
  C      -1.054152      0.533920      6.173911
  C      -1.582489     -0.519506      5.217256
  C      -1.763728      2.267567      7.727895
  C      -1.748140      3.438745      6.770422
  N      -2.989259      3.355835      6.029116
  H      -0.889916     -0.582312      4.350476
  H      -1.537317     -1.517914      5.693152
  H      -0.604720      1.373633      5.628834
  H      -0.286646      0.117198      6.850297
  H      -1.679225      4.384820      7.330653
  H      -0.864794      3.403990      6.103321
  H      -2.524043      2.451673      8.496965
  H      -0.794051      2.069040      8.215319
  H      -4.787331     -0.335442      8.597885
  H      -4.186193      1.281678      9.002937
  H      -2.853707     -0.888373      7.293007
  H      -2.177233     -0.083122      8.736165
  C      -0.742904      1.230355     -1.921014
  C      -2.167616      0.763436     -1.750246
  O      -2.969871      0.892989     -2.675332
  C      -2.623926      0.147667     -0.459533
  C      -3.975298     -0.218571     -0.389884
  C      -4.543213     -0.804020      0.742361
  O      -5.837176     -1.168257      0.711217
  C      -3.742693     -0.978126      1.913895
  C      -4.365676     -1.502412      3.123566
  O      -5.493010     -2.053548      3.063979
  C      -3.730881     -1.393591      4.514592
  C      -2.374795     -0.640898      1.829264
  C      -1.809238     -0.108305      0.677733
  O      -0.464625      0.180159      0.634802
  C      -9.427480      9.267802      4.674190
  C      -9.340017      7.894173      4.065305
  O     -10.287099      7.493540      3.326814
  C      -8.204369      7.037148      4.342399
  C      -7.130813      7.444609      5.170853
  C      -6.069571      6.609291      5.457256
  O      -5.037470      7.006609      6.273100
  C      -6.029278      5.281573      4.926713
  C      -5.014184      4.333926      5.265286
  O      -5.123889      3.109190      4.856439
  C      -3.785384      4.567994      6.070874
  C      -7.095245      4.876742      4.084026
  C      -8.155969      5.718502      3.781944
  O      -9.148268      5.276384      2.983513
  C     -11.939719      6.205239      6.085871
  C     -10.700281      6.510038      6.902328
  O     -10.582187      7.631739      7.408369
  C      -9.643577      5.479824      7.111034
  C      -8.585301      5.855402      7.959171
  C      -7.519516      5.014704      8.245885
  O      -6.533395      5.454669      9.059049
  C      -7.472632      3.711004      7.652955
  C      -6.316258      2.862565      7.891939
  O      -5.378420      3.244123      8.642985
  C      -6.211266      1.485429      7.221741
  C      -8.536034      3.331762      6.808984
  C      -9.601900      4.178873      6.530413
  O     -10.544623      3.659297      5.685144
  H      -0.465283      1.949759     -1.137615
  H      -0.643916      1.688571     -2.911206
  H      -0.044274      0.386975     -1.822990
  H      -4.595099     -0.048381     -1.270922
  H      -5.991437     -1.636365      1.597073
  H      -4.580403     -1.527149      5.208820
  H      -3.103156     -2.297820      4.638977
  H      -1.726841     -0.833292      2.684277
  H      -0.065999     -0.135276      1.466201
  H      -9.573359      9.183634      5.763428
  H      -8.512274      9.851739      4.500625
  H     -10.285609      9.794608      4.242547
  H      -7.148829      8.439674      5.620408
  H      -5.280377      7.859327      6.676793
  H      -3.221347      5.443369      5.697267
  H      -4.069537      4.822171      7.112230
  H      -7.095367      3.866391      3.677101
  H      -9.794496      6.068417      2.936149
  H     -11.685135      6.106935      5.014503
  H     -12.446096      5.290339      6.430360
  H     -12.631990      7.050133      6.173977
  H      -8.612866      6.853275      8.396800
  H      -5.877430      4.682151      9.090684
  H      -6.745122      1.511537      6.266131
  H      -6.756463      0.767969      7.869472
  H      -8.544802      2.357776      6.321794
  H     -11.115252      4.369114      5.342109
  N      -2.714602      2.269738      3.374897
  H      -3.274463      3.016820      2.954310
  H      -2.687529      1.491383      2.705996
  H      -1.763430      2.633356      3.464175
  N      -5.440705      0.837781      4.218774
  N      -6.471385      0.635479      3.834230
98
Coordinates from ORCA-job orca E -6771.333923277177
  N      -2.964883     -0.213151      4.850977
  Mo     -3.776089      1.613210      5.414781
  N      -4.839048      1.068503      7.005687
  C      -4.197953      0.540404      8.209796
  C      -2.804090      0.068806      7.844097
  N      -2.187800      1.080405      6.936640
  C      -1.057506      0.527056      6.160345
  C      -1.597297     -0.538023      5.225245
  C      -1.748743      2.272744      7.710296
  C      -1.737291      3.439495      6.747251
  N      -2.985762      3.358430      6.018573
  H      -0.902830     -0.629944      4.362358
  H      -1.567666     -1.527208      5.721718
  H      -0.615687      1.359483      5.597962
  H      -0.281404      0.119905      6.832766
  H      -1.657945      4.388344      7.301352
  H      -0.861086      3.396587      6.071301
  H      -2.502565      2.462565      8.484375
  H      -0.776025      2.072826      8.190997
  H      -4.779412     -0.308944      8.615166
  H      -4.169385      1.309586      9.000614
  H      -2.856657     -0.880335      7.300889
  H      -2.168939     -0.069011      8.735205
  C      -0.721396      1.226766     -1.910095
  C      -2.146507      0.757595     -1.748956
  O      -2.941750      0.882700     -2.680586
  C      -2.611032      0.142770     -0.460498
  C      -3.964575     -0.216429     -0.396811
  C      -4.540230     -0.799105      0.732853
  O      -5.836247     -1.156173      0.695870
  C      -3.745305     -0.978399      1.907637
  C      -4.375434     -1.499871      3.115158
  O      -5.504464     -2.046633      3.051387
  C      -3.745293     -1.394214      4.508570
  C      -2.375346     -0.648922      1.828370
  C      -1.802288     -0.118515      0.679610
  O      -0.455964      0.162237      0.641641
  C      -9.430192      9.267884      4.689271
  C      -9.341891      7.896765      4.075059
  O     -10.288931      7.498372      3.335247
  C      -8.206317      7.038917      4.350381
  C      -7.133639      7.444408      5.180813
  C      -6.071975      6.609090      5.465476
  O      -5.040694      7.004366      6.283364
  C      -6.030291      5.283250      4.930605
  C      -5.014276      4.335807      5.266483
  O      -5.124569      3.111369      4.856937
  C      -3.783061      4.569137      6.068853
  C      -7.095574      4.879933      4.086242
  C      -8.156852      5.721698      3.786189
  O      -9.148423      5.280924      2.986075
  C     -11.950514      6.195562      6.086066
  C     -10.713611      6.504633      6.904716
  O     -10.600295      7.626487      7.411456
  C      -9.652656      5.478564      7.112779
  C      -8.595603      5.857739      7.960781
  C      -7.526794      5.020676      8.247096
  O      -6.542366      5.463939      9.060578
  C      -7.475621      3.717052      7.654318
  C      -6.315249      2.873628      7.892115
  O      -5.378694      3.259540      8.642495
  C      -6.207960      1.494324      7.226863
  C      -8.538233      3.334171      6.810948
  C      -9.606671      4.177881      6.532174
  O     -10.548392      3.655180      5.687486
  H      -0.446747      1.941806     -1.121773
  H      -0.617417      1.688910     -2.897934
  H      -0.024004      0.382102     -1.813274
  H      -4.579334     -0.043232     -1.280794
  H      -5.996408     -1.626205      1.579408
  H      -4.598027     -1.524493      5.199384
  H      -3.123086     -2.302063      4.634531
  H      -1.731692     -0.845713      2.685667
  H      -0.061404     -0.157924      1.473167
  H      -9.576515      9.179856      5.778155
  H      -8.515087      9.852739      4.518244
  H     -10.288321      9.795969      4.259156
  H      -7.152757      8.438080      5.633454
  H      -5.287132      7.852576      6.694373
  H      -3.221940      5.446969      5.696722
  H      -4.064426      4.818899      7.112176
  H      -7.094880      3.870912      3.676043
  H      -9.795559      6.072603      2.941250
  H     -11.693341      6.102323      5.014834
  H     -12.451991      5.276569      6.426643
  H     -12.647475      7.036393      6.175832
  H      -8.626745      6.855409      8.398621
  H      -5.883390      4.693888      9.091541
  H      -6.742998      1.516630      6.271823
  H      -6.751308      0.777929      7.877408
  H      -8.543976      2.359897      6.324246
  H     -11.119881      4.363707      5.343179
  N      -2.717005      2.262348      3.369244
  H      -3.277571      3.005748      2.942945
  H      -2.688552      1.479444      2.705687
  H      -1.766670      2.628870      3.456264
  N      -5.443722      0.839922      4.224054
  N      -6.473543      0.638869      3.836269
98
Coordinates from ORCA-job orca E -6771.333938343442
  N      -2.965964     -0.214173      4.850052
  Mo     -3.779357      1.612114      5.414047
  N      -4.840439      1.070846      7.007709
  C      -4.198407      0.544117      8.211415
  C      -2.805128      0.071467      7.845026
  N      -2.189265      1.081070      6.935489
  C      -1.059205      0.526219      6.159911
  C      -1.598103     -0.537947      5.223295
  C      -1.748856      2.274683      7.706487
  C      -1.737686      3.439032      6.740720
  N      -2.987845      3.358579      6.015147
  H      -0.904096     -0.625114      4.359571
  H      -1.566023     -1.528239      5.717268
  H      -0.615407      1.358190      5.598587
  H      -0.284491      0.117905      6.833318
  H      -1.655202      4.389303      7.292023
  H      -0.863363      3.392725      6.062652
  H      -2.501062      2.466379      8.481582
  H      -0.775334      2.074872      8.185782
  H      -4.779359     -0.304690      8.618742
  H      -4.168833      1.314112      9.001565
  H      -2.858398     -0.878572      7.303465
  H      -2.169289     -0.065089      8.735886
  C      -0.709536      1.219433     -1.910758
  C      -2.136215      0.754876     -1.750895
  O      -2.932078      0.887744     -2.680813
  C      -2.603333      0.140804     -0.462615
  C      -3.958520     -0.212700     -0.399645
  C      -4.536283     -0.794952      0.729164
  O      -5.833614     -1.147942      0.690836
  C      -3.742421     -0.978330      1.903950
  C      -4.374978     -1.498508      3.111035
  O      -5.505555     -2.041492      3.046540
  C      -3.744139     -1.395782      4.504618
  C      -2.371467     -0.653828      1.825500
  C      -1.795996     -0.124911      0.677328
  O      -0.448467      0.149820      0.639398
  C      -9.431888      9.269044      4.689968
  C      -9.344681      7.897400      4.076802
  O     -10.292203      7.498828      3.337715
  C      -8.209650      7.038880      4.352609
  C      -7.136342      7.444116      5.182370
  C      -6.074976      6.608274      5.466932
  O      -5.042944      7.003318      6.283792
  C      -6.034297      5.282352      4.932094
  C      -5.017985      4.334830      5.267291
  O      -5.128707      3.110457      4.858037
  C      -3.785434      4.568700      6.067331
  C      -7.100185      4.879248      4.088420
  C      -8.161256      5.721468      3.788913
  O      -9.153657      5.281121      2.989576
  C     -11.952639      6.198022      6.090781
  C     -10.714896      6.506869      6.908317
  O     -10.600189      7.629381      7.413424
  C      -9.654293      5.480507      7.116562
  C      -8.596228      5.860067      7.963193
  C      -7.527433      5.022789      8.249196
  O      -6.542233      5.466926      9.061303
  C      -7.477123      3.718693      7.657566
  C      -6.316222      2.875634      7.894125
  O      -5.378927      3.262093      8.643306
  C      -6.209381      1.496220      7.228943
  C      -8.540851      3.335381      6.815816
  C      -9.609294      4.179184      6.537389
  O     -10.552099      3.655794      5.694085
  H      -0.431804      1.930707     -1.120090
  H      -0.603630      1.683941     -2.897293
  H      -0.015802      0.371441     -1.816623
  H      -4.572328     -0.036210     -1.283626
  H      -5.995998     -1.619109      1.572944
  H      -4.596066     -1.530524      5.195442
  H      -3.119405     -2.302569      4.626064
  H      -1.728168     -0.854766      2.682138
  H      -0.054540     -0.173357      1.470030
  H      -9.578118      9.182335      5.778954
  H      -8.516280      9.852899      4.518093
  H     -10.289624      9.797496      4.259475
  H      -7.154698      8.438052      5.634510
  H      -5.289628      7.850494      6.696799
  H      -3.225351      5.446730      5.694121
  H      -4.065174      4.818050      7.111275
  H      -7.099918      3.870230      3.678193
  H      -9.800072      6.073226      2.944544
  H     -11.696109      6.101376      5.019697
  H     -12.455834      5.281025      6.434284
  H     -12.647797      7.040569      6.178548
  H      -8.626594      6.858202      8.400039
  H      -5.882794      4.697348      9.091625
  H      -6.744712      1.519318      6.274039
  H      -6.752874      0.779715      7.879184
  H      -8.547436      2.360529      6.330164
  H     -11.124235      4.364148      5.350433
  N      -2.720613      2.259975      3.366705
  H      -3.282841      2.998962      2.935021
  H      -2.684898      1.474542      2.706518
  H      -1.772724      2.631864      3.457558
  N      -5.444162      0.837392      4.229507
  N      -6.474191      0.634919      3.842444
98
Coordinates from ORCA-job orca E -6771.333955502010
  N      -2.970859     -0.215516      4.848822
  Mo     -3.784115      1.610608      5.415440
  N      -4.839566      1.072987      7.014841
  C      -4.192343      0.550616      8.216978
  C      -2.800741      0.076031      7.846482
  N      -2.188141      1.082469      6.931812
  C      -1.061479      0.525484      6.152531
  C      -1.603782     -0.541800      5.222392
  C      -1.742416      2.277603      7.697724
  C      -1.736464      3.439212      6.728873
  N      -2.991016      3.358585      6.011312
  H      -0.911473     -0.634117      4.357925
  H      -1.573343     -1.529488      5.721713
  H      -0.620664      1.355828      5.586639
  H      -0.283847      0.119272      6.823968
  H      -1.649216      4.391071      7.276807
  H      -0.866775      3.389563      6.045209
  H      -2.487987      2.470456      8.478782
  H      -0.765168      2.077919      8.169648
  H      -4.771108     -0.296838      8.630436
  H      -4.159008      1.322979      9.004768
  H      -2.856341     -0.876029      7.308612
  H      -2.161423     -0.057479      8.735346
  C      -0.696732      1.213851     -1.908819
  C      -2.124550      0.752239     -1.752216
  O      -2.918725      0.886641     -2.683217
  C      -2.595402      0.139538     -0.464169
  C      -3.951980     -0.209533     -0.403519
  C      -4.532704     -0.791221      0.724147
  O      -5.830981     -1.140863      0.683109
  C      -3.741397     -0.977148      1.899999
  C      -4.377970     -1.496158      3.105576
  O      -5.509575     -2.036284      3.038367
  C      -3.748521     -1.396673      4.500224
  C      -2.369583     -0.656236      1.824252
  C      -1.790847     -0.129056      0.676949
  O      -0.442312      0.141022      0.640733
  C      -9.431969      9.273087      4.690277
  C      -9.346452      7.900911      4.078088
  O     -10.293373      7.503808      3.337502
  C      -8.212738      7.040849      4.355178
  C      -7.139062      7.445296      5.185051
  C      -6.078895      6.608072      5.470601
  O      -5.046865      7.002051      6.287596
  C      -6.040041      5.281694      4.936443
  C      -5.024429      4.333265      5.272002
  O      -5.137246      3.108593      4.864345
  C      -3.789886      4.567598      6.068615
  C      -7.106319      4.879368      4.093042
  C      -8.165899      5.723079      3.792424
  O      -9.158537      5.283620      2.992857
  C     -11.951592      6.198009      6.087120
  C     -10.714873      6.506102      6.906536
  O     -10.600603      7.628658      7.411913
  C      -9.655370      5.479365      7.117786
  C      -8.598990      5.858974      7.966600
  C      -7.530543      5.021830      8.254551
  O      -6.547189      5.466892      9.068368
  C      -7.478377      3.717917      7.662994
  C      -6.317956      2.875166      7.902160
  O      -5.381629      3.262941      8.652029
  C      -6.209227      1.494936      7.238457
  C      -8.540376      3.334461      6.819103
  C      -9.608545      4.177961      6.538846
  O     -10.549312      3.653941      5.693237
  H      -0.418543      1.921821     -1.115378
  H      -0.588026      1.681057     -2.893798
  H      -0.005067      0.363929     -1.816399
  H      -4.564246     -0.030228     -1.287948
  H      -5.996904     -1.610831      1.564879
  H      -4.599999     -1.535050      5.190649
  H      -3.122275     -2.303146      4.617002
  H      -1.727580     -0.859676      2.681352
  H      -0.049994     -0.183295      1.471632
  H      -9.580189      9.187264      5.779019
  H      -8.514837      9.854820      4.519266
  H     -10.287905      9.803148      4.258166
  H      -7.156268      8.439597      5.636419
  H      -5.291347      7.850752      6.698765
  H      -3.231506      5.446526      5.695491
  H      -4.067338      4.813426      7.114132
  H      -7.106733      3.870081      3.683503
  H      -9.802834      6.077094      2.945010
  H     -11.694082      6.098341      5.016569
  H     -12.457250      5.282939      6.432130
  H     -12.644817      7.042484      6.171824
  H      -8.630218      6.857083      8.403437
  H      -5.886540      4.698541      9.098770
  H      -6.747433      1.515243      6.285183
  H      -6.748443      0.777853      7.891520
  H      -8.545779      2.359925      6.332785
  H     -11.119467      4.362387      5.346548
  N      -2.731773      2.258561      3.364098
  H      -3.292881      2.999585      2.934615
  H      -2.697461      1.474228      2.702623
  H      -1.782894      2.628027      3.454966
  N      -5.449292      0.835130      4.238581
  N      -6.479380      0.630975      3.852341
98
Coordinates from ORCA-job orca E -6771.333971377126
  N      -2.978929     -0.220128      4.848968
  Mo     -3.790748      1.606741      5.418186
  N      -4.837259      1.075629      7.026481
  C      -4.182268      0.561396      8.227312
  C      -2.793875      0.082327      7.850728
  N      -2.185504      1.082968      6.927291
  C      -1.064159      0.520781      6.143725
  C      -1.612796     -0.550435      5.222953
  C      -1.731743      2.280967      7.684708
  C      -1.733119      3.438115      6.710732
  N      -2.994061      3.356727      6.004790
  H      -0.923305     -0.651729      4.357477
  H      -1.585719     -1.534278      5.730182
  H      -0.626134      1.347775      5.570888
  H      -0.283338      0.116907      6.812911
  H      -1.638948      4.392399      7.253308
  H      -0.870022      3.383026      6.019229
  H      -2.468651      2.476885      8.473040
  H      -0.749873      2.081659      8.147213
  H      -4.758642     -0.282693      8.651110
  H      -4.142446      1.338773      9.009875
  H      -2.854291     -0.872896      7.318939
  H      -2.149043     -0.046751      8.736277
  C      -0.682342      1.214585     -1.901872
  C      -2.112027      0.757713     -1.749826
  O      -2.903261      0.894358     -2.682924
  C      -2.588011      0.144387     -0.463725
  C      -3.946209     -0.199204     -0.406681
  C      -4.531219     -0.782067      0.718341
  O      -5.830509     -1.127062      0.673032
  C      -3.743295     -0.973630      1.895327
  C      -4.384469     -1.492805      3.098385
  O      -5.517722     -2.028847      3.027749
  C      -3.756003     -1.400238      4.494032
  C      -2.370056     -0.657646      1.823508
  C      -1.786979     -0.130471      0.678348
  O      -0.437151      0.133534      0.645209
  C      -9.428684      9.278734      4.689349
  C      -9.344882      7.906835      4.076261
  O     -10.292197      7.511509      3.335364
  C      -8.214299      7.043493      4.356653
  C      -7.139897      7.446678      5.186421
  C      -6.081947      6.607083      5.473720
  O      -5.049181      6.999850      6.290065
  C      -6.046546      5.279574      4.941897
  C      -5.031991      4.329813      5.277815
  O      -5.148645      3.104339      4.873645
  C      -3.794251      4.564654      6.069143
  C      -7.114110      4.878127      4.099903
  C      -8.171079      5.724383      3.797039
  O      -9.164892      5.285700      2.998479
  C     -11.949852      6.191137      6.077093
  C     -10.716248      6.501730      6.900218
  O     -10.604901      7.625165      7.404504
  C      -9.656439      5.476546      7.116340
  C      -8.601891      5.858741      7.966344
  C      -7.533134      5.023119      8.257701
  O      -6.551890      5.470988      9.072520
  C      -7.478371      3.718200      7.668803
  C      -6.318189      2.876685      7.912540
  O      -5.383293      3.267492      8.662764
  C      -6.207450      1.493817      7.254038
  C      -8.538481      3.332117      6.823670
  C      -9.607046      4.174031      6.540239
  O     -10.546298      3.647015      5.694525
  H      -0.403264      1.917651     -1.104427
  H      -0.570011      1.686360     -2.884300
  H       0.006549      0.362043     -1.812528
  H      -4.556465     -0.014487     -1.291343
  H      -6.000959     -1.597501      1.553665
  H      -4.606473     -1.544658      5.184196
  H      -3.127787     -2.306288      4.603764
  H      -1.730150     -0.865360      2.681164
  H      -0.047780     -0.193617      1.476356
  H      -9.579228      9.191915      5.777678
  H      -8.509946      9.858479      4.520336
  H     -10.282664      9.811126      4.256254
  H      -7.154348      8.442044      5.635493
  H      -5.290101      7.851128      6.697961
  H      -3.238400      5.444682      5.695524
  H      -4.068047      4.806439      7.116718
  H      -7.116624      3.867909      3.692705
  H      -9.806445      6.081035      2.947342
  H     -11.689589      6.087833      5.007621
  H     -12.456585      5.277205      6.423614
  H     -12.643092      7.036104      6.156864
  H      -8.634598      6.857605      8.401313
  H      -5.890227      4.703741      9.105403
  H      -6.750150      1.507972      6.303373
  H      -6.740220      0.777487      7.913171
  H      -8.542302      2.357038      6.338524
  H     -11.115634      4.354330      5.344179
  N      -2.748767      2.253584      3.360803
  H      -3.309327      2.996253      2.933628
  H      -2.716178      1.469971      2.698488
  H      -1.798842      2.620599      3.450795
  N      -5.457935      0.830222      4.253862
  N      -6.488346      0.623401      3.869473
98
Coordinates from ORCA-job orca E -6771.333988773564
  N      -2.989576     -0.226092      4.849827
  Mo     -3.798487      1.601989      5.423638
  N      -4.832654      1.078340      7.043271
  C      -4.166834      0.575723      8.242674
  C      -2.783243      0.090127      7.857432
  N      -2.180379      1.083173      6.922198
  C      -1.066913      0.513398      6.132659
  C      -1.625776     -0.563978      5.226899
  C      -1.715523      2.284461      7.668638
  C      -1.728095      3.437037      6.689394
  N      -2.997615      3.354134      5.999343
  H      -0.939211     -0.682932      4.361597
  H      -1.606581     -1.541263      5.747410
  H      -0.633825      1.335274      5.548636
  H      -0.280537      0.113907      6.797910
  H      -1.625562      4.393795      7.226009
  H      -0.873835      3.376504      5.987374
  H      -2.441073      2.484036      8.466396
  H      -0.727730      2.085607      8.118502
  H      -4.740299     -0.263077      8.680845
  H      -4.117842      1.360528      9.017254
  H      -2.851134     -0.868855      7.333296
  H      -2.130866     -0.034210      8.738129
  C      -0.670627      1.219830     -1.895150
  C      -2.100753      0.762469     -1.749516
  O      -2.887424      0.896680     -2.686806
  C      -2.582539      0.150125     -0.465111
  C      -3.941746     -0.189825     -0.412346
  C      -4.531738     -0.772253      0.710503
  O      -5.831604     -1.113613      0.660795
  C      -3.747915     -0.967438      1.889435
  C      -4.393816     -1.487295      3.089490
  O      -5.529082     -2.018618      3.014686
  C      -3.766560     -1.404256      4.486153
  C      -2.373441     -0.654777      1.822244
  C      -1.785713     -0.127989      0.679182
  O      -0.435025      0.132239      0.650362
  C      -9.422755      9.286683      4.686731
  C      -9.341918      7.913890      4.075163
  O     -10.287530      7.521823      3.330564
  C      -8.214520      7.047312      4.358940
  C      -7.139974      7.448631      5.189588
  C      -6.085106      6.606047      5.479661
  O      -5.052415      6.996718      6.296965
  C      -6.053511      5.277325      4.950580
  C      -5.040771      4.325782      5.287396
  O      -5.162427      3.099185      4.887972
  C      -3.799256      4.560832      6.072729
  C      -7.121882      4.877366      4.109012
  C      -8.175057      5.727014      3.802266
  O      -9.169074      5.290173      3.002813
  C     -11.945814      6.180250      6.058396
  C     -10.716791      6.493967      6.887112
  O     -10.609757      7.618345      7.390258
  C      -9.656796      5.470603      7.110687
  C      -8.606210      5.856435      7.963908
  C      -7.537278      5.023265      8.261550
  O      -6.560054      5.474854      9.079106
  C      -7.477925      3.716933      7.676159
  C      -6.318077      2.877286      7.927716
  O      -5.386612      3.271879      8.680270
  C      -6.203645      1.490919      7.276794
  C      -8.533949      3.327158      6.827548
  C      -9.602738      4.166712      6.537925
  O     -10.537596      3.635891      5.689686
  H      -0.394540      1.920122     -1.094242
  H      -0.554970      1.695432     -2.875383
  H       0.018653      0.367470     -1.806805
  H      -4.549334     -0.002348     -1.298265
  H      -6.006501     -1.583394      1.541152
  H      -4.615959     -1.555919      5.175836
  H      -3.136803     -2.310163      4.588091
  H      -1.736451     -0.863732      2.681718
  H      -0.049494     -0.196040      1.482860
  H      -9.577633      9.200304      5.774501
  H      -8.501320      9.862983      4.520695
  H     -10.273273      9.822010      4.250468
  H      -7.151615      8.444912      5.636670
  H      -5.289311      7.851260      6.700333
  H      -3.246721      5.442612      5.698987
  H      -4.068688      4.797845      7.122688
  H      -7.126920      3.866135      3.704378
  H      -9.806177      6.088667      2.946298
  H     -11.680683      6.071949      4.990695
  H     -12.454558      5.267986      6.406464
  H     -12.639146      7.025810      6.130914
  H      -8.641822      6.856311      8.396343
  H      -5.897336      4.708714      9.116894
  H      -6.752352      1.495580      6.329743
  H      -6.727270      0.775888      7.944665
  H      -8.534435      2.351466      6.343769
  H     -11.104644      4.341669      5.332612
  N      -2.771038      2.250082      3.359418
  H      -3.330969      2.996275      2.937721
  H      -2.742943      1.468953      2.694048
  H      -1.819336      2.612999      3.447285
  N      -5.469332      0.824563      4.275096
  N      -6.500218      0.613984      3.893555
98
Coordinates from ORCA-job orca E -6771.334009401025
  N      -3.005501     -0.236594      4.853530
  Mo     -3.809643      1.593581      5.431366
  N      -4.825376      1.082504      7.067671
  C      -4.144472      0.596485      8.265114
  C      -2.768053      0.101277      7.867786
  N      -2.172870      1.082671      6.915170
  C      -1.070484      0.500184      6.119415
  C      -1.643933     -0.583499      5.232054
  C      -1.692613      2.289121      7.644512
  C      -1.720387      3.434279      6.656796
  N      -3.001639      3.348737      5.989218
  H      -0.962465     -0.723571      4.366224
  H      -1.633428     -1.553234      5.767286
  H      -0.640686      1.314241      5.521778
  H      -0.278682      0.104469      6.780282
  H      -1.606054      4.395021      7.183631
  H      -0.878605      3.365203      5.940461
  H      -2.403131      2.495934      8.453732
  H      -0.697501      2.091246      8.078144
  H      -4.713999     -0.234263      8.723386
  H      -4.082798      1.391940      9.027815
  H      -2.847017     -0.862753      7.354454
  H      -2.105085     -0.016991      8.741374
  C      -0.655014      1.232465     -1.880493
  C      -2.086907      0.777972     -1.743461
  O      -2.867972      0.915465     -2.684996
  C      -2.576834      0.163677     -0.463385
  C      -3.937812     -0.169146     -0.416299
  C      -4.535213     -0.752126      0.702494
  O      -5.836661     -1.085437      0.647219
  C      -3.756309     -0.956818      1.883056
  C      -4.408190     -1.479142      3.078714
  O      -5.546909     -2.002431      2.998433
  C      -3.781350     -1.411981      4.476125
  C      -2.379607     -0.651622      1.821470
  C      -1.785282     -0.123215      0.682468
  O      -0.433194      0.129960      0.659435
  C      -9.414357      9.294783      4.683325
  C      -9.335348      7.922771      4.069713
  O     -10.280091      7.534106      3.322577
  C      -8.212493      7.051652      4.358201
  C      -7.137785      7.450346      5.189916
  C      -6.087307      6.603763      5.484038
  O      -5.054732      6.991614      6.302764
  C      -6.061209      5.273237      4.959436
  C      -5.051672      4.319058      5.298150
  O      -5.180846      3.090627      4.906793
  C      -3.804374      4.554236      6.074414
  C      -7.130912      4.875174      4.118658
  C      -8.178778      5.729358      3.806317
  O      -9.173836      5.294479      3.006791
  C     -11.938880      6.163143      6.029570
  C     -10.718342      6.481582      6.868894
  O     -10.619746      7.606397      7.372599
  C      -9.656994      5.461754      7.102165
  C      -8.611860      5.853598      7.959154
  C      -7.542063      5.024718      8.265337
  O      -6.569763      5.482379      9.085274
  C      -7.476484      3.715870      7.685928
  C      -6.317010      2.879115      7.949424
  O      -5.389655      3.280512      8.703302
  C      -6.197244      1.487782      7.310148
  C      -8.527067      3.320026      6.833377
  C      -9.596391      4.155791      6.534674
  O     -10.525693      3.619005      5.684347
  H      -0.380890      1.927923     -1.074696
  H      -0.534058      1.713464     -2.857447
  H       0.032404      0.378440     -1.794056
  H      -4.541745      0.024751     -1.303347
  H      -6.017492     -1.557255      1.525638
  H      -4.629065     -1.574925      5.165075
  H      -3.149156     -2.317311      4.566717
  H      -1.746806     -0.865384      2.682755
  H      -0.053175     -0.202245      1.492927
  H      -9.573793      9.205616      5.770239
  H      -8.490691      9.868841      4.522372
  H     -10.261669      9.833477      4.245041
  H      -7.145447      8.447918      5.634122
  H      -5.285941      7.851031      6.698964
  H      -3.256386      5.438112      5.699641
  H      -4.066816      4.786491      7.127381
  H      -7.140293      3.862239      3.718440
  H      -9.805888      6.096609      2.944932
  H     -11.664469      6.051071      4.964735
  H     -12.449076      5.251171      6.376359
  H     -12.634378      7.007640      6.092780
  H      -8.651796      6.855130      8.387363
  H      -5.905111      4.718189      9.129680
  H      -6.754567      1.477857      6.368522
  H      -6.708119      0.775762      7.991053
  H      -8.523056      2.342869      6.352834
  H     -11.090933      4.322029      5.319097
  N      -2.805095      2.241244      3.356353
  H      -3.365939      2.990503      2.941497
  H      -2.782819      1.462762      2.687834
  H      -1.851784      2.600821      3.439817
  N      -5.487781      0.814148      4.307932
  N      -6.519707      0.597100      3.932128
98
Coordinates from ORCA-job orca E -6771.334031974266
  N      -3.022628     -0.248304      4.857566
  Mo     -3.821214      1.584924      5.437285
  N      -4.819171      1.088254      7.089489
  C      -4.124357      0.618969      8.285636
  C      -2.755593      0.113042      7.877319
  N      -2.166866      1.081659      6.907315
  C      -1.075511      0.484664      6.107506
  C      -1.663484     -0.604036      5.237404
  C      -1.671243      2.293175      7.618351
  C      -1.712575      3.430199      6.621490
  N      -3.005140      3.342602      5.976580
  H      -0.986753     -0.764279      4.371554
  H      -1.661407     -1.566925      5.785577
  H      -0.646421      1.290020      5.497221
  H      -0.279800      0.091487      6.765016
  H      -1.586031      4.395056      7.137745
  H      -0.883329      3.351661      5.891373
  H      -2.367874      2.509953      8.436965
  H      -0.670075      2.095753      8.037765
  H      -4.690806     -0.202674      8.763648
  H      -4.050665      1.425596      9.035484
  H      -2.846614     -0.855404      7.374233
  H      -2.082641     -0.000621      8.743849
  C      -0.631294      1.241405     -1.863901
  C      -2.066113      0.793093     -1.735725
  O      -2.841251      0.938396     -2.681137
  C      -2.565992      0.176617     -0.461057
  C      -3.929489     -0.145972     -0.420338
  C      -4.536214     -0.728529      0.693660
  O      -5.840124     -1.050481      0.632813
  C      -3.762988     -0.945502      1.875938
  C      -4.422111     -1.470238      3.066473
  O      -5.565294     -1.983194      2.979527
  C      -3.796675     -1.420547      4.464868
  C      -2.383518     -0.651253      1.820370
  C      -1.780762     -0.121653      0.686386
  O      -0.426748      0.121350      0.669979
  C      -9.409485      9.299641      4.682684
  C      -9.332773      7.927526      4.068969
  O     -10.276671      7.541541      3.319598
  C      -8.212374      7.053680      4.359088
  C      -7.136721      7.450403      5.190448
  C      -6.089258      6.600896      5.486538
  O      -5.055827      6.986597      6.305356
  C      -6.067823      5.269026      4.965473
  C      -5.060994      4.312618      5.305087
  O      -5.197247      3.082520      4.921407
  C      -3.807769      4.547402      6.072256
  C      -7.139429      4.872405      4.126247
  C      -8.183476      5.729984      3.810538
  O      -9.179864      5.297013      3.011288
  C     -11.937922      6.146437      6.012359
  C     -10.722639      6.471231      6.856741
  O     -10.631030      7.596923      7.359439
  C      -9.658024      5.455748      7.095844
  C      -8.616472      5.854359      7.953810
  C      -7.544887      5.030259      8.266615
  O      -6.576159      5.494480      9.086843
  C      -7.474432      3.718483      7.693819
  C      -6.314236      2.885037      7.966590
  O      -5.389921      3.293079      8.720373
  C      -6.191295      1.488180      7.340894
  C      -8.521312      3.316118      6.839888
  C      -9.591803      4.147793      6.533528
  O     -10.516406      3.605123      5.682233
  H      -0.357545      1.932394     -1.054070
  H      -0.503797      1.726171     -2.838163
  H       0.051916      0.384007     -1.778075
  H      -4.528570      0.055790     -1.308999
  H      -6.027379     -1.525572      1.508418
  H      -4.643823     -1.594612      5.151697
  H      -3.162526     -2.325328      4.545611
  H      -1.756073     -0.872631      2.683613
  H      -0.053462     -0.216674      1.504219
  H      -9.571470      9.209468      5.769203
  H      -8.484226      9.871892      4.524603
  H     -10.254670      9.840482      4.242954
  H      -7.140987      8.448873      5.632714
  H      -5.282674      7.849544      6.696391
  H      -3.263863      5.432969      5.695843
  H      -4.062893      4.777086      7.127791
  H      -7.152922      3.858219      3.729289
  H      -9.807661      6.102395      2.945836
  H     -11.657648      6.029748      4.949649
  H     -12.447708      5.234729      6.360631
  H     -12.636092      6.989224      6.068067
  H      -8.660472      6.857590      8.377691
  H      -5.909607      4.732150      9.137472
  H      -6.757455      1.463139      6.405096
  H      -6.690585      0.781230      8.035639
  H      -8.513465      2.337122      6.363251
  H     -11.080614      4.305209      5.309768
  N      -2.838430      2.230966      3.352312
  H      -3.403189      2.979789      2.941977
  H      -2.818702      1.453634      2.682506
  H      -1.885380      2.592194      3.430934
  N      -5.507183      0.803485      4.338787
  N      -6.539972      0.579126      3.969112
98
Coordinates from ORCA-job orca E -6771.334064747087
  N      -3.046720     -0.264315      4.862203
  Mo     -3.836396      1.574526      5.440490
  N      -4.812521      1.100114      7.112517
  C      -4.101366      0.651766      8.307266
  C      -2.742754      0.130926      7.886574
  N      -2.161368      1.081300      6.894016
  C      -1.084605      0.463620      6.090815
  C      -1.691308     -0.631561      5.243915
  C      -1.645650      2.299210      7.579344
  C      -1.702029      3.423969      6.568930
  N      -3.008540      3.335116      5.953567
  H      -1.020569     -0.817908      4.378775
  H      -1.699917     -1.585377      5.808526
  H      -0.655183      1.256215      5.463748
  H      -0.284360      0.073745      6.744651
  H      -1.558487      4.394668      7.069384
  H      -0.889349      3.330802      5.821789
  H      -2.324732      2.532430      8.408218
  H      -0.637845      2.101555      7.982192
  H      -4.664539     -0.157280      8.809845
  H      -4.013226      1.472606      9.040013
  H      -2.849869     -0.842834      7.396867
  H      -2.057800      0.022408      8.744281
  C      -0.583507      1.242495     -1.836486
  C      -2.025075      0.811989     -1.720804
  O      -2.791911      0.977287     -2.669907
  C      -2.541594      0.191953     -0.455218
  C      -3.910029     -0.109999     -0.424122
  C      -4.532161     -0.691558      0.681670
  O      -5.840859     -0.991908      0.612416
  C      -3.768105     -0.931146      1.865909
  C      -4.439841     -1.457858      3.048612
  O      -5.589650     -1.954404      2.951049
  C      -3.818796     -1.431482      4.449163
  C      -2.383943     -0.658664      1.819131
  C      -1.766808     -0.128165      0.693480
  O      -0.409293      0.094372      0.686544
  C      -9.409744      9.300830      4.690406
  C      -9.335414      7.929481      4.074790
  O     -10.281300      7.545098      3.327217
  C      -8.215720      7.053834      4.362293
  C      -7.136744      7.449053      5.189872
  C      -6.090978      6.597214      5.484785
  O      -5.054339      6.981125      6.300603
  C      -6.075299      5.263974      4.967496
  C      -5.071041      4.305249      5.306727
  O      -5.215675      3.073241      4.932345
  C      -3.809786      4.539391      6.061363
  C      -7.150859      4.868482      4.132521
  C      -8.192526      5.728784      3.816705
  O      -9.192693      5.297150      3.021132
  C     -11.943941      6.128989      6.004402
  C     -10.733405      6.460906      6.852670
  O     -10.649672      7.586886      7.355474
  C      -9.663407      5.451088      7.094937
  C      -8.623905      5.858553      7.950866
  C      -7.548491      5.041105      8.268173
  O      -6.581337      5.514502      9.084563
  C      -7.473542      3.725681      7.703783
  C      -6.310811      2.897394      7.984096
  O      -5.387131      3.315475      8.732802
  C      -6.184634      1.494243      7.374889
  C      -8.518551      3.314661      6.851978
  C      -9.591610      4.140725      6.538997
  O     -10.512579      3.590312      5.689244
  H      -0.305268      1.924338     -1.020389
  H      -0.444026      1.732191     -2.806595
  H       0.087510      0.375415     -1.752558
  H      -4.500772      0.107232     -1.314787
  H      -6.038655     -1.474368      1.481716
  H      -4.667390     -1.617835      5.130890
  H      -3.183746     -2.336326      4.519688
  H      -1.765229     -0.896746      2.684242
  H      -0.046402     -0.255823      1.520377
  H      -9.569940      9.208725      5.777071
  H      -8.484441      9.873002      4.532481
  H     -10.255327      9.842787      4.252860
  H      -7.136886      8.448319      5.630403
  H      -5.276631      7.847004      6.687786
  H      -3.270700      5.426544      5.681934
  H      -4.054833      4.767804      7.119840
  H      -7.169655      3.853153      3.738700
  H      -9.817558      6.105162      2.955496
  H     -11.658339      6.010989      4.943322
  H     -12.450569      5.215432      6.352453
  H     -12.646766      6.968137      6.055391
  H      -8.672288      6.863905      8.369271
  H      -5.910989      4.755667      9.139353
  H      -6.762183      1.450565      6.446953
  H      -6.670040      0.794484      8.086609
  H      -8.506936      2.333045      6.380888
  H     -11.076825      4.286414      5.309500
  N      -2.880012      2.213872      3.342786
  H      -3.454026      2.956682      2.934259
  H      -2.858600      1.435071      2.674930
  H      -1.929880      2.584153      3.413654
  N      -5.533607      0.789869      4.374213
  N      -6.567294      0.555669      4.012722
98
Coordinates from ORCA-job orca E -6771.334113419255
  N      -3.072858     -0.281672      4.865786
  Mo     -3.850866      1.564841      5.438217
  N      -4.807697      1.116776      7.128556
  C      -4.082853      0.688381      8.322673
  C      -2.734511      0.150933      7.892533
  N      -2.158615      1.080876      6.877629
  C      -1.096745      0.440123      6.073263
  C      -1.722268     -0.661319      5.250567
  C      -1.622288      2.304519      7.535506
  C      -1.690331      3.415469      6.510072
  N      -3.009496      3.327448      5.923093
  H      -1.057091     -0.874607      4.387444
  H      -1.742376     -1.605399      5.831894
  H      -0.665372      1.218064      5.429002
  H      -0.292943      0.053275      6.724551
  H      -1.529105      4.392214      6.993055
  H      -0.893751      3.305647      5.747721
  H      -2.283898      2.557743      8.372849
  H      -0.609117      2.105207      7.923767
  H      -4.643951     -0.107091      8.848558
  H      -3.981378      1.523000      9.037994
  H      -2.858201     -0.827897      7.416830
  H      -2.039043      0.046940      8.742266
  C      -0.517732      1.233288     -1.802310
  C      -1.968992      0.832148     -1.699260
  O      -2.727006      1.028699     -2.649704
  C      -2.505689      0.206823     -0.445258
  C      -3.880533     -0.066638     -0.425264
  C      -4.521315     -0.647665      0.669714
  O      -5.836136     -0.918954      0.590951
  C      -3.768858     -0.917572      1.855213
  C      -4.457114     -1.445311      3.028226
  O      -5.614158     -1.922243      2.916989
  C      -3.844004     -1.442525      4.432335
  C      -2.379191     -0.674792      1.818474
  C      -1.744063     -0.143684      0.703354
  O      -0.382271      0.050250      0.706807
  C      -9.416852      9.296236      4.706458
  C      -9.345384      7.925368      4.089650
  O     -10.295580      7.540886      3.347483
  C      -8.223568      7.050062      4.369525
  C      -7.138879      7.445191      5.189465
  C      -6.091847      6.592946      5.478476
  O      -5.049187      6.976794      6.286799
  C      -6.081292      5.258738      4.963789
  C      -5.077635      4.298707      5.299713
  O      -5.229477      3.065178      4.933073
  C      -3.807949      4.531927      6.041029
  C      -7.162814      4.863183      4.136257
  C      -8.205266      5.724188      3.825437
  O      -9.211109      5.292848      3.036709
  C     -11.962267      6.112267      6.017262
  C     -10.751670      6.453942      6.861343
  O     -10.674025      7.580826      7.362482
  C      -9.673266      5.451506      7.100797
  C      -8.632341      5.868876      7.949887
  C      -7.550805      5.059087      8.266578
  O      -6.582335      5.542597      9.074965
  C      -7.472874      3.740143      7.710406
  C      -6.305406      2.918293      7.992291
  O      -5.379153      3.347089      8.731450
  C      -6.178863      1.508446      7.400676
  C      -8.519335      3.319716      6.865372
  C      -9.596985      4.139146      6.550491
  O     -10.517282      3.580579      5.705607
  H      -0.229174      1.901614     -0.978596
  H      -0.362743      1.728333     -2.767302
  H       0.133406      0.350852     -1.722471
  H      -4.460737      0.172897     -1.317204
  H      -6.047056     -1.411562      1.451133
  H      -4.696674     -1.638019      5.106295
  H      -3.210162     -2.348630      4.495432
  H      -1.771339     -0.937356      2.684330
  H      -0.031699     -0.317612      1.538324
  H      -9.570538      9.203710      5.794057
  H      -8.492949      9.869495      4.544163
  H     -10.265398      9.837667      4.274023
  H      -7.135235      8.444986      5.628906
  H      -5.267982      7.843971      6.673155
  H      -3.272860      5.419671      5.657304
  H      -4.042209      4.761275      7.102048
  H      -7.186416      3.847294      3.744076
  H      -9.835278      6.102120      2.974676
  H     -11.677233      5.994231      4.956038
  H     -12.461205      5.195459      6.367834
  H     -12.671331      6.946094      6.068318
  H      -8.684713      6.876103      8.363328
  H      -5.906952      4.788220      9.130334
  H      -6.767857      1.446778      6.481022
  H      -6.652525      0.817910      8.129209
  H      -8.504815      2.335327      6.400036
  H     -11.083460      4.272498      5.321158
  N      -2.917823      2.192135      3.328183
  H      -3.504936      2.924069      2.918419
  H      -2.890866      1.409164      2.665593
  H      -1.972860      2.577211      3.388726
  N      -5.561328      0.777094      4.402198
  N      -6.595942      0.533516      4.049646
98
Coordinates from ORCA-job orca E -6771.334181808339
  N      -3.101042     -0.299135      4.865478
  Mo     -3.863409      1.557961      5.426187
  N      -4.805911      1.141382      7.132159
  C      -4.071650      0.731249      8.327289
  C      -2.733431      0.174696      7.892303
  N      -2.159834      1.081592      6.855918
  C      -1.112971      0.415053      6.053251
  C      -1.757450     -0.693107      5.256939
  C      -1.602835      2.309863      7.485432
  C      -1.676928      3.405338      6.443268
  N      -3.006619      3.321337      5.881418
  H      -1.096854     -0.935997      4.398197
  H      -1.791702     -1.625702      5.856710
  H      -0.678540      1.175783      5.390546
  H      -0.306463      0.031747      6.703494
  H      -1.497275      4.388130      6.907336
  H      -0.894945      3.276317      5.668759
  H      -2.247909      2.586576      8.328644
  H      -0.586081      2.107022      7.862545
  H      -4.633032     -0.049331      8.874631
  H      -3.957937      1.579203      9.024847
  H      -2.874059     -0.809051      7.431560
  H      -2.029829      0.074781      8.735736
  C      -0.423417      1.203259     -1.759047
  C      -1.888120      0.849696     -1.668873
  O      -2.635224      1.093317     -2.617210
  C      -2.450971      0.217670     -0.430076
  C      -3.833844     -0.015957     -0.423773
  C      -4.498389     -0.596767      0.656421
  O      -5.820630     -0.828586      0.565893
  C      -3.762167     -0.907342      1.842439
  C      -4.473153     -1.433101      3.003272
  O      -5.638112     -1.885741      2.873981
  C      -3.873606     -1.452284      4.413293
  C      -2.366272     -0.705330      1.818177
  C      -1.707598     -0.174779      0.716733
  O      -0.340918     -0.020871      0.732160
  C      -9.434670      9.283484      4.738285
  C      -9.366861      7.913205      4.120151
  O     -10.326060      7.525883      3.390656
  C      -8.238673      7.041384      4.383758
  C      -7.144058      7.438697      5.189187
  C      -6.091453      6.588784      5.464629
  O      -5.038320      6.974953      6.258235
  C      -6.085704      5.254037      4.951272
  C      -5.079322      4.294369      5.279044
  O      -5.236392      3.059837      4.917406
  C      -3.800818      4.526905      6.005943
  C      -7.176515      4.856604      4.136698
  C      -8.224502      5.715398      3.839135
  O      -9.239656      5.282324      3.063543
  C     -11.997625      6.099980      6.059988
  C     -10.781292      6.452398      6.891032
  O     -10.706866      7.580269      7.389813
  C      -9.691615      5.458607      7.119541
  C      -8.644440      5.886600      7.955362
  C      -7.553530      5.085677      8.263088
  O      -6.579000      5.580169      9.056998
  C      -7.474540      3.764022      7.713612
  C      -6.299239      2.950420      7.987559
  O      -5.365350      3.390923      8.710045
  C      -6.175143      1.534552      7.411711
  C      -8.527279      3.333537      6.881949
  C      -9.612646      4.144937      6.573210
  O     -10.536857      3.577575      5.738374
  H      -0.116173      1.850887     -0.925613
  H      -0.247074      1.704063     -2.717326
  H       0.195664      0.297435     -1.686678
  H      -4.399474      0.255482     -1.315947
  H      -6.048940     -1.335078      1.412712
  H      -4.734197     -1.650765      5.076084
  H      -3.244557     -2.361800      4.474099
  H      -1.773112     -1.002449      2.683295
  H      -0.006004     -0.413732      1.558656
  H      -9.573417      9.191811      5.827921
  H      -8.514930      9.860028      4.564034
  H     -10.290722      9.821898      4.317005
  H      -7.136748      8.438642      5.628378
  H      -5.254866      7.840890      6.648709
  H      -3.268723      5.413682      5.615580
  H      -4.023727      4.760374      7.068808
  H      -7.204541      3.840870      3.744393
  H      -9.866690      6.090616      3.011297
  H     -11.720290      5.986856      4.996093
  H     -12.483130      5.177218      6.413479
  H     -12.714701      6.926322      6.119432
  H      -8.699839      6.895248      8.364935
  H      -5.896513      4.831833      9.105943
  H      -6.774991      1.457899      6.500073
  H      -6.640409      0.853914      8.154913
  H      -8.510992      2.346603      6.421847
  H     -11.107635      4.265115      5.353018
  N      -2.948317      2.166198      3.304672
  H      -3.552905      2.881486      2.890620
  H      -2.911664      1.376154      2.651172
  H      -2.011239      2.572201      3.350797
  N      -5.589840      0.766809      4.416622
  N      -6.625893      0.515442      4.074661
98
Coordinates from ORCA-job orca E -6771.334255677374
  N      -3.126052     -0.315248      4.863758
  Mo     -3.875141      1.550678      5.415910
  N      -4.803059      1.164564      7.137198
  C      -4.058794      0.772598      8.332048
  C      -2.730813      0.196886      7.892364
  N      -2.160557      1.081519      6.835700
  C      -1.127919      0.391738      6.033951
  C      -1.789949     -0.723387      5.264422
  C      -1.584880      2.313976      7.438833
  C      -1.666079      3.394793      6.381609
  N      -3.005262      3.315205      5.843706
  H      -1.133990     -0.995651      4.411140
  H      -1.838564     -1.642742      5.883930
  H      -0.693366      1.136174      5.352976
  H      -0.317792      0.013090      6.682605
  H      -1.469032      4.382868      6.827338
  H      -0.898695      3.247096      5.595914
  H      -2.213333      2.609904      8.288139
  H      -0.564243      2.107974      7.803817
  H      -4.619427      0.007093      8.901068
  H      -3.931750      1.633096      9.011644
  H      -2.887157     -0.792033      7.447930
  H      -2.018984      0.102263      8.729442
  C      -0.339075      1.173556     -1.721455
  C      -1.815353      0.868890     -1.640443
  O      -2.551976      1.157798     -2.584262
  C      -2.401807      0.230592     -0.415742
  C      -3.791078      0.034669     -0.421125
  C      -4.476822     -0.546982      0.644840
  O      -5.804833     -0.741724      0.543852
  C      -3.756401     -0.896232      1.829724
  C      -4.488277     -1.419508      2.979157
  O      -5.660180     -1.848452      2.834314
  C      -3.900355     -1.460736      4.393878
  C      -2.355836     -0.731721      1.816679
  C      -1.676100     -0.201563      0.727881
  O      -0.306069     -0.084444      0.753456
  C      -9.448655      9.272859      4.762762
  C      -9.385069      7.902413      4.144856
  O     -10.351509      7.513301      3.425515
  C      -8.253036      7.032398      4.396740
  C      -7.150017      7.431574      5.189731
  C      -6.093534      6.583007      5.454704
  O      -5.031497      6.971305      6.235191
  C      -6.092878      5.247260      4.943741
  C      -5.083218      4.288295      5.263524
  O      -5.244892      3.052849      4.906324
  C      -3.796301      4.521218      5.975747
  C      -7.191858      4.847982      4.141166
  C      -8.243560      5.705600      3.853640
  O      -9.266564      5.270998      3.089568
  C     -12.026666      6.087443      6.094132
  C     -10.806732      6.450224      6.915154
  O     -10.735783      7.579736      7.410397
  C      -9.707841      5.464426      7.136691
  C      -8.656162      5.902255      7.961633
  C      -7.557128      5.109538      8.262153
  O      -6.578404      5.614071      9.044346
  C      -7.475524      3.785853      7.718242
  C      -6.293279      2.980314      7.985564
  O      -5.353942      3.431248      8.694614
  C      -6.170385      1.558986      7.423329
  C      -8.532684      3.345955      6.897332
  C      -9.625253      4.149539      6.594182
  O     -10.552531      3.573587      5.768223
  H      -0.012063      1.797878     -0.877860
  H      -0.142768      1.681218     -2.672190
  H       0.247216      0.245353     -1.660095
  H      -4.343049      0.337385     -1.311751
  H      -6.050209     -1.259765      1.378054
  H      -4.766928     -1.663847      5.047038
  H      -3.274891     -2.373063      4.448739
  H      -1.776417     -1.059973      2.680106
  H       0.014445     -0.500182      1.574413
  H      -9.576189      9.183053      5.853870
  H      -8.531515      9.850553      4.578546
  H     -10.309710      9.809657      4.349670
  H      -7.138715      8.432286      5.627165
  H      -5.245431      7.836432      6.628938
  H      -3.268007      5.407296      5.578705
  H      -4.008148      4.756952      7.040640
  H      -7.223925      3.831978      3.749873
  H      -9.894659      6.079158      3.043077
  H     -11.754616      5.975521      5.028687
  H     -12.501979      5.161075      6.451798
  H     -12.749567      6.908373      6.157579
  H      -8.714813      6.912161      8.367623
  H      -5.889532      4.871369      9.087926
  H      -6.779458      1.470019      6.518924
  H      -6.628010      0.886440      8.178670
  H      -8.513746      2.357162      6.441242
  H     -11.127143      4.257118      5.381495
  N      -2.977370      2.143336      3.283188
  H      -3.597116      2.844034      2.866461
  H      -2.931147      1.348164      2.636737
  H      -2.047590      2.567112      3.317642
  N      -5.614387      0.755046      4.434241
  N      -6.652806      0.496445      4.105400
98
Coordinates from ORCA-job orca E -6771.334316531284
  N      -3.136508     -0.324486      4.842367
  Mo     -3.870997      1.552818      5.377062
  N      -4.815880      1.199014      7.096301
  C      -4.085169      0.806814      8.298527
  C      -2.760653      0.211466      7.873289
  N      -2.176190      1.080179      6.813453
  C      -1.145580      0.374699      6.021538
  C      -1.812225     -0.745810      5.265531
  C      -1.596807      2.313070      7.410634
  C      -1.656571      3.383714      6.342388
  N      -2.990856      3.315565      5.794170
  H      -1.151604     -1.036286      4.422167
  H      -1.879260     -1.653915      5.899207
  H      -0.706538      1.106978      5.331263
  H      -0.339620     -0.000539      6.677969
  H      -1.451866      4.374411      6.780116
  H      -0.884521      3.220674      5.565138
  H      -2.227934      2.619658      8.253917
  H      -0.580558      2.101575      7.785881
  H      -4.656714      0.051747      8.870997
  H      -3.951658      1.671149      8.971378
  H      -2.924634     -0.780662      7.439223
  H      -2.054643      0.119009      8.715525
  C      -0.216613      1.098455     -1.682394
  C      -1.708417      0.887213     -1.596271
  O      -2.435645      1.257015     -2.518385
  C      -2.321606      0.233885     -0.390596
  C      -3.717831      0.083071     -0.412025
  C      -4.427286     -0.508882      0.631871
  O      -5.760817     -0.661330      0.515978
  C      -3.729038     -0.906665      1.813514
  C      -4.489574     -1.420380      2.949240
  O      -5.665984     -1.825329      2.782336
  C      -3.918801     -1.465853      4.372531
  C      -2.324820     -0.783810      1.818177
  C      -1.619915     -0.250738      0.746356
  O      -0.247499     -0.173819      0.785150
  C      -9.484066      9.237149      4.805222
  C      -9.428734      7.862594      4.196111
  O     -10.413288      7.462617      3.506513
  C      -8.284326      7.002214      4.420347
  C      -7.163564      7.412431      5.182848
  C      -6.093006      6.573163      5.421518
  O      -5.012505      6.973333      6.169221
  C      -6.095293      5.236040      4.912688
  C      -5.069822      4.285528      5.211042
  O      -5.224579      3.050965      4.845247
  C      -3.778159      4.524295      5.912145
  C      -7.209640      4.826775      4.137849
  C      -8.276942      5.674470      3.878817
  O      -9.315149      5.229888      3.143267
  C     -12.090150      6.103626      6.215096
  C     -10.848509      6.475824      6.998341
  O     -10.765766      7.610165      7.481142
  C      -9.739687      5.496217      7.194372
  C      -8.667922      5.940712      7.990209
  C      -7.556219      5.153961      8.258443
  O      -6.558791      5.664764      9.013425
  C      -7.481002      3.832232      7.711296
  C      -6.286780      3.035417      7.940118
  O      -5.328835      3.490597      8.622515
  C      -6.177775      1.613452      7.372720
  C      -8.557960      3.385841      6.919607
  C      -9.664275      4.181641      6.650645
  O     -10.612771      3.598137      5.852046
  H       0.153599      1.680869     -0.827027
  H       0.007280      1.612836     -2.623385
  H       0.307602      0.132478     -1.643740
  H      -4.251381      0.432464     -1.296442
  H      -6.027936     -1.193612      1.332538
  H      -4.794051     -1.659278      5.016122
  H      -3.300385     -2.383028      4.429867
  H      -1.762947     -1.150798      2.678214
  H       0.058223     -0.618804      1.596171
  H      -9.580294      9.159940      5.900177
  H      -8.575790      9.817494      4.587574
  H     -10.359524      9.765727      4.412173
  H      -7.149085      8.414782      5.616360
  H      -5.227365      7.830643      6.579229
  H      -3.249251      5.402488      5.498216
  H      -3.983446      4.774285      6.974968
  H      -7.242389      3.811151      3.745797
  H      -9.952869      6.031283      3.112663
  H     -11.846028      5.995372      5.142216
  H     -12.547988      5.173863      6.585791
  H     -12.814868      6.921135      6.299453
  H      -8.722066      6.950470      8.396986
  H      -5.863108      4.927859      9.032017
  H      -6.785237      1.538480      6.465542
  H      -6.650804      0.943138      8.120716
  H      -8.543423      2.397183      6.462981
  H     -11.199364      4.279424      5.479748
  N      -2.960610      2.123299      3.240430
  H      -3.601513      2.799597      2.815488
  H      -2.894067      1.319851      2.606241
  H      -2.042688      2.573670      3.260255
  N      -5.623991      0.748161      4.398157
  N      -6.672036      0.496420      4.098123
98
Coordinates from ORCA-job orca E -6771.334431176052
  N      -3.157970     -0.342283      4.850082
  Mo     -3.886731      1.537650      5.385886
  N      -4.806461      1.204483      7.123987
  C      -4.057194      0.834374      8.321494
  C      -2.743020      0.225653      7.884941
  N      -2.169501      1.076068      6.803398
  C      -1.152730      0.352300      6.009479
  C      -1.836421     -0.772370      5.275658
  C      -1.572422      2.314560      7.373796
  C      -1.653183      3.373637      6.294927
  N      -2.999689      3.303211      5.777081
  H      -1.184293     -1.087013      4.434709
  H      -1.911628     -1.668695      5.925644
  H      -0.715942      1.072292      5.304320
  H      -0.342625     -0.019926      6.662045
  H      -1.434604      4.368403      6.715740
  H      -0.899535      3.196824      5.502292
  H      -2.184103      2.633299      8.226661
  H      -0.549208      2.103533      7.729246
  H      -4.622127      0.092950      8.917795
  H      -3.909423      1.710726      8.975750
  H      -2.920074     -0.771453      7.467336
  H      -2.024680      0.140344      8.717479
  C      -0.191210      1.115434     -1.658639
  C      -1.685186      0.915851     -1.580945
  O      -2.403636      1.294030     -2.506724
  C      -2.310012      0.258715     -0.384161
  C      -3.706898      0.119907     -0.412274
  C      -4.427176     -0.471254      0.624931
  O      -5.761047     -0.611096      0.501926
  C      -3.737297     -0.883868      1.806571
  C      -4.505536     -1.401698      2.935413
  O      -5.686906     -1.790935      2.764800
  C      -3.936844     -1.476472      4.357379
  C      -2.331533     -0.775399      1.816844
  C      -1.617175     -0.240536      0.752100
  O      -0.244420     -0.176899      0.797685
  C      -9.479952      9.238341      4.794124
  C      -9.427513      7.863047      4.186156
  O     -10.410874      7.465857      3.493909
  C      -8.286721      6.998935      4.415442
  C      -7.166049      7.407167      5.179056
  C      -6.099926      6.564102      5.423222
  O      -5.020331      6.961526      6.173954
  C      -6.106941      5.225203      4.919861
  C      -5.084860      4.272287      5.220538
  O      -5.247877      3.035605      4.865408
  C      -3.786696      4.511060      5.910174
  C      -7.222477      4.817158      4.146051
  C      -8.284715      5.668975      3.880022
  O      -9.323797      5.225630      3.144411
  C     -12.079782      6.094476      6.191063
  C     -10.844744      6.469996      6.983123
  O     -10.768993      7.604237      7.466890
  C      -9.735479      5.492646      7.188290
  C      -8.667115      5.943375      7.984737
  C      -7.555122      5.160354      8.261744
  O      -6.560777      5.677266      9.016421
  C      -7.476377      3.834602      7.723859
  C      -6.281667      3.040662      7.963828
  O      -5.326083      3.503800      8.643751
  C      -6.168232      1.613506      7.411206
  C      -8.550591      3.381406      6.932171
  C      -9.656702      4.174540      6.653281
  O     -10.601997      3.584858      5.856235
  H       0.179178      1.690389     -0.798272
  H       0.041112      1.634431     -2.595043
  H       0.326602      0.145894     -1.623658
  H      -4.234066      0.478640     -1.296902
  H      -6.037351     -1.146214      1.314132
  H      -4.811190     -1.686337      4.996928
  H      -3.315508     -2.392296      4.398934
  H      -1.776959     -1.150695      2.677732
  H       0.051688     -0.627350      1.609355
  H      -9.579658      9.159772      5.888787
  H      -8.569391      9.816199      4.579820
  H     -10.352723      9.769490      4.398662
  H      -7.148012      8.410843      5.609294
  H      -5.230925      7.823509      6.576262
  H      -3.263778      5.391919      5.494884
  H      -3.982546      4.755982      6.976088
  H      -7.259286      3.799468      3.759714
  H      -9.957019      6.030326      3.108087
  H     -11.827898      5.981214      5.120683
  H     -12.540446      5.166111      6.562032
  H     -12.805767      6.911691      6.266414
  H      -8.723333      6.955692      8.384915
  H      -5.864858      4.940569      9.044813
  H      -6.784026      1.522915      6.511493
  H      -6.627805      0.949499      8.173166
  H      -8.534211      2.390318      6.481223
  H     -11.186920      4.262872      5.475263
  N      -3.002128      2.104549      3.237811
  H      -3.650493      2.774074      2.813523
  H      -2.930012      1.300551      2.605103
  H      -2.088301      2.562981      3.255476
  N      -5.644884      0.729250      4.441276
  N      -6.692405      0.465351      4.148383
98
Coordinates from ORCA-job orca E -6771.334385624276
  N      -3.153383     -0.322746      4.844000
  Mo     -3.897484      1.546779      5.402966
  N      -4.807617      1.197420      7.145580
  C      -4.048262      0.832295      8.337599
  C      -2.734454      0.229367      7.892032
  N      -2.167418      1.087144      6.810365
  C      -1.148231      0.370579      6.012658
  C      -1.830846     -0.752087      5.274260
  C      -1.571445      2.327860      7.384030
  C      -1.671867      3.393914      6.313677
  N      -3.022922      3.315676      5.806506
  H      -1.179175     -1.069679      4.434608
  H      -1.908974     -1.646806      5.926409
  H      -0.715534      1.096507      5.310289
  H      -0.338031     -0.002599      6.663566
  H      -1.455586      4.387131      6.737918
  H      -0.924858      3.222778      5.512989
  H      -2.178726      2.632415      8.244672
  H      -0.543346      2.121178      7.726363
  H      -4.606884      0.089436      8.938001
  H      -3.896932      1.708664      8.991400
  H      -2.908997     -0.767785      7.473046
  H      -2.011787      0.145032      8.721025
  C      -0.182899      1.048110     -1.729208
  C      -1.674352      0.830476     -1.655317
  O      -2.391631      1.181496     -2.592780
  C      -2.299889      0.205288     -0.442936
  C      -3.695031      0.061895     -0.467260
  C      -4.416729     -0.498626      0.586933
  O      -5.748764     -0.645143      0.465792
  C      -3.726645     -0.877079      1.779515
  C      -4.493143     -1.376928      2.917180
  O      -5.676484     -1.765364      2.757966
  C      -3.917833     -1.459976      4.334658
  C      -2.319636     -0.768782      1.786224
  C      -1.606261     -0.260801      0.707453
  O      -0.233637     -0.195505      0.752240
  C      -9.479546      9.262338      4.772288
  C      -9.416126      7.893354      4.150329
  O     -10.381954      7.506474      3.429757
  C      -8.285159      7.022175      4.403186
  C      -7.181360      7.421574      5.195445
  C      -6.126325      6.571644      5.461216
  O      -5.065224      6.958771      6.243330
  C      -6.127584      5.235500      4.951746
  C      -5.112567      4.279053      5.263434
  O      -5.275827      3.043031      4.906134
  C      -3.819215      4.516531      5.962771
  C      -7.228389      4.835328      4.153241
  C      -8.278514      5.694619      3.863874
  O      -9.303004      5.258775      3.102708
  C     -12.061691      6.105239      6.181052
  C     -10.835277      6.468455      6.992386
  O     -10.760570      7.599546      7.483747
  C      -9.734070      5.484670      7.205182
  C      -8.672936      5.926072      8.015903
  C      -7.566794      5.138178      8.300062
  O      -6.578142      5.646491      9.068048
  C      -7.484905      3.815635      7.753096
  C      -6.295058      3.016437      8.003761
  O      -5.351962      3.469063      8.707212
  C      -6.172427      1.595607      7.436617
  C      -8.552581      3.370329      6.947593
  C      -9.653687      4.169189      6.662813
  O     -10.593166      3.587910      5.854224
  H       0.173520      1.645459     -0.878089
  H       0.047848      1.554877     -2.672727
  H       0.352128      0.088953     -1.674473
  H      -4.224706      0.391809     -1.361748
  H      -6.028471     -1.148596      1.298347
  H      -4.782890     -1.695791      4.977769
  H      -3.281335     -2.365665      4.361166
  H      -1.764281     -1.113737      2.658429
  H       0.058277     -0.616367      1.581310
  H      -9.607963      9.166019      5.862810
  H      -8.562353      9.840199      4.589584
  H     -10.340473      9.801176      4.361748
  H      -7.168253      8.422798      5.631262
  H      -5.277541      7.824200      6.637067
  H      -3.302344      5.408252      5.564632
  H      -4.020931      4.737712      7.032614
  H      -7.260374      3.818197      3.765001
  H      -9.929660      6.067060      3.052474
  H     -11.798836      5.984577      5.114508
  H     -12.539621      5.183968      6.548525
  H     -12.779540      6.930630      6.244013
  H      -8.728124      6.936040      8.422257
  H      -5.885106      4.906688      9.101052
  H      -6.782880      1.512086      6.533270
  H      -6.627949      0.920700      8.191422
  H      -8.536496      2.383520      6.487899
  H     -11.172381      4.269581      5.470717
  N      -3.020277      2.148457      3.260117
  H      -3.666654      2.820851      2.837775
  H      -2.935092      1.354655      2.616575
  H      -2.108742      2.609247      3.301564
  N      -5.639279      0.738696      4.463953
  N      -6.683612      0.466795      4.163552
98
Coordinates from ORCA-job orca E -6771.334498112173
  N      -3.168784     -0.343072      4.844686
  Mo     -3.901056      1.533241      5.397887
  N      -4.801832      1.207623      7.150893
  C      -4.036412      0.852378      8.341421
  C      -2.730332      0.234475      7.893061
  N      -2.165007      1.076591      6.798357
  C      -1.155194      0.345081      6.001724
  C      -1.849994     -0.780209      5.279182
  C      -1.559026      2.320131      7.356423
  C      -1.661815      3.376432      6.276882
  N      -3.016896      3.301769      5.780958
  H      -1.204666     -1.114455      4.441332
  H      -1.936049     -1.665393      5.943154
  H      -0.723561      1.060922      5.288646
  H      -0.343864     -0.026730      6.651983
  H      -1.435643      4.372497      6.689272
  H      -0.922584      3.191325      5.472307
  H      -2.159360      2.633109      8.218967
  H      -0.529332      2.111502      7.692799
  H      -4.595349      0.120963      8.955454
  H      -3.872546      1.735375      8.982915
  H      -2.914602     -0.766170      7.486968
  H      -2.002148      0.154760      8.717705
  C      -0.176492      1.097110     -1.682783
  C      -1.667656      0.875918     -1.619162
  O      -2.381729      1.240000     -2.553986
  C      -2.297996      0.235545     -0.416806
  C      -3.691365      0.078107     -0.455973
  C      -4.417123     -0.496817      0.587587
  O      -5.746246     -0.657555      0.452672
  C      -3.734967     -0.874705      1.784290
  C      -4.508658     -1.381757      2.913547
  O      -5.694126     -1.759335      2.746333
  C      -3.936695     -1.476657      4.331548
  C      -2.329438     -0.750972      1.807145
  C      -1.610992     -0.229558      0.738038
  O      -0.239709     -0.149355      0.796798
  C      -9.469148      9.260336      4.796860
  C      -9.429115      7.879486      4.199169
  O     -10.415200      7.484830      3.510999
  C      -8.295138      7.007816      4.436481
  C      -7.173438      7.412291      5.200608
  C      -6.115354      6.561918      5.452603
  O      -5.037337      6.953489      6.208795
  C      -6.129782      5.221475      4.954572
  C      -5.110378      4.265697      5.254986
  O      -5.278242      3.028678      4.902177
  C      -3.809135      4.505059      5.939001
  C      -7.247686      4.816717      4.182779
  C      -8.302907      5.675325      3.909691
  O      -9.343694      5.235220      3.173775
  C     -12.051385      6.098753      6.132976
  C     -10.829344      6.470420      6.947267
  O     -10.756004      7.607914      7.424129
  C      -9.729313      5.489612      7.176327
  C      -8.668175      5.942399      7.981019
  C      -7.561157      5.159229      8.274408
  O      -6.572697      5.678221      9.035686
  C      -7.477671      3.830244      7.743596
  C      -6.285625      3.036475      7.998582
  O      -5.337703      3.499749      8.688915
  C      -6.164559      1.610620      7.443093
  C      -8.546040      3.373022      6.945542
  C      -9.648531      4.166694      6.652487
  O     -10.590123      3.572641      5.855187
  H       0.172229      1.690372     -0.825603
  H       0.059351      1.610783     -2.621316
  H       0.361413      0.139458     -1.630256
  H      -4.215920      0.408993     -1.353068
  H      -6.028512     -1.169271      1.278967
  H      -4.801544     -1.716090      4.973453
  H      -3.300306     -2.382703      4.350501
  H      -1.779493     -1.091303      2.684825
  H       0.048758     -0.567596      1.628370
  H      -9.566958      9.185494      5.892136
  H      -8.555066      9.830000      4.576776
  H     -10.339003      9.795648      4.400776
  H      -7.148836      8.417494      5.626579
  H      -5.240125      7.821700      6.601383
  H      -3.294956      5.393170      5.529576
  H      -3.999070      4.731237      7.009835
  H      -7.289140      3.796439      3.803864
  H      -9.969279      6.044357      3.128435
  H     -11.782559      5.965448      5.069276
  H     -12.532806      5.182537      6.508353
  H     -12.768279      6.925954      6.182175
  H      -8.723581      6.957666      8.373887
  H      -5.878922      4.939515      9.077299
  H      -6.776925      1.522914      6.541338
  H      -6.619911      0.941190      8.202940
  H      -8.529379      2.380386      6.498407
  H     -11.171868      4.248074      5.464698
  N      -3.035955      2.119130      3.243945
  H      -3.692500      2.779141      2.817909
  H      -2.943406      1.320341      2.607624
  H      -2.130058      2.591506      3.277654
  N      -5.653754      0.720251      4.482470
  N      -6.703661      0.447895      4.202802
98
Coordinates from ORCA-job orca E -6771.334248784186
  N      -3.196028     -0.384366      4.835693
  Mo     -3.904607      1.509477      5.355423
  N      -4.814706      1.233311      7.112143
  C      -4.057916      0.887396      8.310572
  C      -2.760265      0.242377      7.877141
  N      -2.182688      1.055910      6.769768
  C      -1.181932      0.295624      5.988292
  C      -1.890278     -0.835577      5.290154
  C      -1.566119      2.301398      7.307716
  C      -1.648511      3.337548      6.207173
  N      -3.001697      3.274768      5.708005
  H      -1.245656     -1.197955      4.463530
  H      -1.995706     -1.704598      5.972250
  H      -0.742544      0.989772      5.259539
  H      -0.374551     -0.072289      6.646444
  H      -1.408631      4.338687      6.600521
  H      -0.909434      3.126881      5.409542
  H      -2.166505      2.637997      8.161829
  H      -0.540662      2.086610      7.654285
  H      -4.628051      0.175495      8.937152
  H      -3.882397      1.779736      8.935221
  H      -2.958334     -0.762255      7.488446
  H      -2.034709      0.167224      8.704478
  C      -0.080183      1.146718     -1.566342
  C      -1.578506      0.977675     -1.516204
  O      -2.274246      1.382457     -2.447824
  C      -2.234926      0.301186     -0.346536
  C      -3.629674      0.157985     -0.417845
  C      -4.377501     -0.447883      0.591198
  O      -5.706695     -0.589342      0.429083
  C      -3.721181     -0.871771      1.786727
  C      -4.522198     -1.395668      2.889359
  O      -5.709046     -1.751696      2.689819
  C      -3.974875     -1.508149      4.316800
  C      -2.316930     -0.755650      1.843292
  C      -1.574158     -0.206937      0.805002
  O      -0.203673     -0.137786      0.891280
  C      -9.488594      9.208754      4.770083
  C      -9.444147      7.830548      4.167429
  O     -10.434320      7.431830      3.486138
  C      -8.301972      6.966300      4.389994
  C      -7.170088      7.380496      5.133924
  C      -6.101490      6.538322      5.370492
  O      -5.012139      6.940817      6.103831
  C      -6.116571      5.195218      4.878231
  C      -5.090825      4.243619      5.172863
  O      -5.260714      3.004676      4.826611
  C      -3.784336      4.485474      5.846182
  C      -7.243140      4.781466      4.124217
  C      -8.309204      5.631595      3.867518
  O      -9.360816      5.180406      3.155217
  C     -12.128566      6.111667      6.337530
  C     -10.863580      6.502148      7.073396
  O     -10.771330      7.645667      7.532678
  C      -9.748832      5.528616      7.259031
  C      -8.657366      5.989243      8.018077
  C      -7.536508      5.210610      8.269051
  O      -6.521451      5.735565      8.990466
  C      -7.469501      3.880750      7.740109
  C      -6.266715      3.092182      7.949743
  O      -5.293632      3.559851      8.602192
  C      -6.169436      1.661678      7.400550
  C      -8.566747      3.416941      6.986566
  C      -9.683689      4.204371      6.737191
  O     -10.653912      3.603676      5.978365
  H       0.282533      1.712311     -0.696477
  H       0.180861      1.666178     -2.494947
  H       0.421012      0.168780     -1.524834
  H      -4.133181      0.528019     -1.311464
  H      -6.006137     -1.127002      1.231223
  H      -4.853798     -1.734422      4.943966
  H      -3.351473     -2.423402      4.339495
  H      -1.786822     -1.129937      2.720161
  H       0.070314     -0.584056      1.712906
  H      -9.577947      9.133675      5.865916
  H      -8.579415      9.783859      4.543135
  H     -10.364608      9.739797      4.381769
  H      -7.145013      8.387911      5.554744
  H      -5.217440      7.804345      6.505435
  H      -3.264953      5.361840      5.417930
  H      -3.967645      4.732579      6.913609
  H      -7.285219      3.760127      3.748409
  H      -9.997649      5.981692      3.125982
  H     -11.918901      5.971828      5.261257
  H     -12.578290      5.194806      6.748463
  H     -12.848000      6.933956      6.420849
  H      -8.702473      7.005368      8.409848
  H      -5.823765      5.000100      9.004135
  H      -6.787705      1.579851      6.501769
  H      -6.635272      1.003806      8.164198
  H      -8.562653      2.421708      6.544320
  H     -11.249435      4.277083      5.605697
  N      -3.029909      2.046243      3.191161
  H      -3.695677      2.690162      2.754732
  H      -2.934440      1.233987      2.572208
  H      -2.128826      2.529225      3.204364
  N      -5.675487      0.688738      4.453021
  N      -6.731389      0.420624      4.196175
98
Coordinates from ORCA-job orca E -6771.334515396159
  N      -3.183946     -0.345757      4.827495
  Mo     -3.901020      1.541853      5.362347
  N      -4.812380      1.249078      7.115873
  C      -4.055783      0.901811      8.314071
  C      -2.756191      0.262560      7.878869
  N      -2.178739      1.083612      6.776572
  C      -1.175295      0.329028      5.993489
  C      -1.881024     -0.799075      5.288570
  C      -1.564579      2.327119      7.322085
  C      -1.651264      3.370490      6.228452
  N      -3.005344      3.307380      5.731755
  H      -1.232115     -1.161868      4.465532
  H      -1.991217     -1.669929      5.967890
  H      -0.734680      1.027229      5.269024
  H      -0.368866     -0.041071      6.651458
  H      -1.412653      4.369559      6.627576
  H      -0.913335      3.166381      5.427833
  H      -2.165323      2.657853      8.178152
  H      -0.538558      2.112674      7.667007
  H      -4.624473      0.185850      8.937229
  H      -3.884390      1.792483      8.942379
  H      -2.952316     -0.739792      7.483192
  H      -2.031747      0.182992      8.706781
  C      -0.033322      0.964809     -1.668025
  C      -1.536567      0.858186     -1.593967
  O      -2.228267      1.277301     -2.522392
  C      -2.202831      0.220653     -0.408520
  C      -3.602823      0.131961     -0.458771
  C      -4.360119     -0.431898      0.567481
  O      -5.696048     -0.519619      0.425838
  C      -3.704085     -0.868910      1.759153
  C      -4.508427     -1.360272      2.874911
  O      -5.699777     -1.707802      2.684875
  C      -3.955735     -1.471716      4.300615
  C      -2.295364     -0.809488      1.793303
  C      -1.546225     -0.301730      0.739008
  O      -0.173009     -0.286326      0.805581
  C      -9.515447      9.224347      4.848108
  C      -9.466484      7.850620      4.235638
  O     -10.457525      7.451376      3.556164
  C      -8.319118      6.990478      4.447662
  C      -7.190503      7.401263      5.198233
  C      -6.118732      6.561178      5.427564
  O      -5.032738      6.959885      6.168132
  C      -6.126865      5.223736      4.920286
  C      -5.098205      4.273074      5.206635
  O      -5.262462      3.037426      4.846313
  C      -3.793961      4.512208      5.885815
  C      -7.250165      4.813604      4.159297
  C      -8.319056      5.662089      3.909314
  O      -9.365383      5.215975      3.185935
  C     -12.136045      6.096017      6.283987
  C     -10.889538      6.481915      7.053012
  O     -10.815691      7.616974      7.535549
  C      -9.771161      5.513093      7.243218
  C      -8.693342      5.972416      8.022054
  C      -7.571398      5.198008      8.281214
  O      -6.570203      5.721172      9.022783
  C      -7.489591      3.873440      7.740853
  C      -6.284290      3.090387      7.959278
  O      -5.320019      3.561664      8.621842
  C      -6.171779      1.664060      7.403020
  C      -8.573817      3.410546      6.968256
  C      -9.691462      4.194287      6.709799
  O     -10.648827      3.594622      5.934364
  H       0.365430      1.528073     -0.812492
  H       0.234458      1.459342     -2.608240
  H       0.428034     -0.032132     -1.618615
  H      -4.103951      0.511535     -1.349779
  H      -6.005991     -1.031172      1.241690
  H      -4.832382     -1.705689      4.928136
  H      -3.327601     -2.383624      4.321301
  H      -1.768023     -1.197735      2.665362
  H       0.094330     -0.734179      1.628576
  H      -9.598626      9.140879      5.943787
  H      -8.610739      9.806440      4.621176
  H     -10.396430      9.753040      4.467915
  H      -7.171024      8.403622      5.631289
  H      -5.242377      7.818677      6.577626
  H      -3.278451      5.397549      5.471641
  H      -3.980938      4.743769      6.956227
  H      -7.286882      3.796659      3.771115
  H     -10.002120      6.017633      3.158449
  H     -11.903614      5.979900      5.209582
  H     -12.585514      5.166889      6.666731
  H     -12.864620      6.909966      6.369431
  H      -8.750009      6.984312      8.423222
  H      -5.869490      4.988597      9.041912
  H      -6.786245      1.580680      6.501862
  H      -6.634321      0.998587      8.162120
  H      -8.558256      2.419402      6.517255
  H     -11.245228      4.267295      5.561774
  N      -3.023231      2.109851      3.208831
  H      -3.692761      2.752832      2.776671
  H      -2.916391      1.306713      2.580262
  H      -2.127372      2.601880      3.233622
  N      -5.664610      0.723819      4.449612
  N      -6.717557      0.451698      4.184853
98
Coordinates from ORCA-job orca E -6771.334456785016
  N      -3.172975     -0.342748      4.831973
  Mo     -3.907458      1.534576      5.384376
  N      -4.813136      1.218238      7.138390
  C      -4.049672      0.867181      8.331286
  C      -2.744637      0.243938      7.887728
  N      -2.174563      1.080479      6.790088
  C      -1.163988      0.342696      6.000232
  C      -1.860632     -0.784551      5.283268
  C      -1.568538      2.326880      7.344401
  C      -1.671105      3.379135      6.260713
  N      -3.026528      3.304325      5.765585
  H      -1.212612     -1.132862      4.453496
  H      -1.958473     -1.662254      5.955665
  H      -0.731251      1.053873      5.282998
  H      -0.355051     -0.027131      6.654306
  H      -1.441890      4.376745      6.667304
  H      -0.933344      3.186090      5.456641
  H      -2.170995      2.640820      8.204848
  H      -0.539142      2.119311      7.681980
  H      -4.611691      0.141546      8.949241
  H      -3.881851      1.753089      8.967920
  H      -2.930558     -0.758156      7.486063
  H      -2.017975      0.166332      8.713959
  C      -0.112558      1.053176     -1.688219
  C      -1.603708      0.828876     -1.641164
  O      -2.309048      1.200875     -2.579478
  C      -2.248336      0.202865     -0.438810
  C      -3.640438      0.043551     -0.492863
  C      -4.378848     -0.519346      0.548774
  O      -5.704802     -0.686243      0.396678
  C      -3.710958     -0.881964      1.758741
  C      -4.497342     -1.375742      2.885544
  O      -5.684391     -1.745937      2.712002
  C      -3.933264     -1.476422      4.306031
  C      -2.305356     -0.757070      1.796529
  C      -1.574965     -0.247239      0.730020
  O      -0.204666     -0.163335      0.804600
  C      -9.494534      9.246771      4.794357
  C      -9.449558      7.868284      4.191231
  O     -10.433139      7.473088      3.500280
  C      -8.313190      6.999216      4.427753
  C      -7.194981      7.404075      5.196668
  C      -6.135363      6.555659      5.448723
  O      -5.060759      6.947402      6.209744
  C      -6.144678      5.217013      4.946097
  C      -5.122845      4.263225      5.244722
  O      -5.286777      3.027049      4.886718
  C      -3.823201      4.504212      5.931669
  C      -7.259019      4.812117      4.169312
  C      -8.315482      5.669006      3.895723
  O      -9.352085      5.228867      3.153898
  C     -12.063126      6.142004      6.209646
  C     -10.836975      6.498794      7.024511
  O     -10.753725      7.633572      7.506248
  C      -9.738341      5.512945      7.235401
  C      -8.668059      5.956328      8.033195
  C      -7.559295      5.168889      8.307066
  O      -6.559931      5.680015      9.059589
  C      -7.483408      3.844805      7.763054
  C      -6.289600      3.048007      7.999066
  O      -5.340128      3.500410      8.694668
  C      -6.174489      1.627764      7.427331
  C      -8.561090      3.396302      6.972413
  C      -9.665631      4.194382      6.699195
  O     -10.618228      3.608611      5.908983
  H       0.222798      1.656749     -0.832730
  H       0.133895      1.559130     -2.628242
  H       0.428872      0.098684     -1.619163
  H      -4.155009      0.361791     -1.400269
  H      -5.997375     -1.189622      1.225594
  H      -4.798818     -1.726652      4.942882
  H      -3.291273     -2.378422      4.320724
  H      -1.765401     -1.083429      2.685395
  H       0.073400     -0.566249      1.647219
  H      -9.593146      9.166169      5.889127
  H      -8.582182      9.820285      4.577350
  H     -10.365901      9.780798      4.399939
  H      -7.174416      8.407646      5.626590
  H      -5.267043      7.813625      6.604871
  H      -3.312037      5.396338      5.527738
  H      -4.015502      4.721470      7.003889
  H      -7.295434      3.793286      3.786058
  H      -9.978916      6.036677      3.107825
  H     -11.799438      6.017937      5.143572
  H     -12.548787      5.224829      6.577225
  H     -12.775227      6.972627      6.269754
  H      -8.716193      6.968441      8.435069
  H      -5.864235      4.942206      9.081353
  H      -6.780792      1.556784      6.520096
  H      -6.639384      0.952083      8.175847
  H      -8.551851      2.407668      6.516434
  H     -11.205624      4.287892      5.533915
  N      -3.037292      2.121411      3.232128
  H      -3.702955      2.764726      2.794930
  H      -2.920345      1.321634      2.601249
  H      -2.142570      2.613635      3.275689
  N      -5.655530      0.714872      4.472112
  N      -6.706053      0.439145      4.197673
98
Coordinates from ORCA-job orca E -6771.334628144286
  N      -3.182219     -0.348364      4.831002
  Mo     -3.903524      1.536173      5.374774
  N      -4.810092      1.237430      7.131194
  C      -4.048416      0.889854      8.326166
  C      -2.748669      0.253796      7.885750
  N      -2.174317      1.078321      6.782476
  C      -1.170275      0.327731      5.996360
  C      -1.875598     -0.798932      5.287868
  C      -1.560746      2.323453      7.328987
  C      -1.655339      3.369176      6.238352
  N      -3.011388      3.302379      5.745578
  H      -1.229427     -1.158475      4.461353
  H      -1.982073     -1.671495      5.965584
  H      -0.733187      1.030223      5.273582
  H      -0.362981     -0.043573      6.652011
  H      -1.417691      4.367873      6.638034
  H      -0.920089      3.165671      5.434888
  H      -2.161402      2.647591      8.187246
  H      -0.532922      2.111096      7.668927
  H      -4.614589      0.172489      8.949940
  H      -3.874345      1.779320      8.955703
  H      -2.942897     -0.749036      7.490180
  H      -2.021685      0.175626      8.711604
  C      -0.080486      1.022100     -1.674885
  C      -1.577936      0.847725     -1.617232
  O      -2.276415      1.228866     -2.556940
  C      -2.232122      0.216997     -0.421949
  C      -3.627003      0.080102     -0.478754
  C      -4.373816     -0.483191      0.556218
  O      -5.703754     -0.620977      0.406342
  C      -3.712095     -0.871720      1.761250
  C      -4.507611     -1.367145      2.880749
  O      -5.696813     -1.725465      2.697329
  C      -3.949014     -1.476985      4.303078
  C      -2.305513     -0.765868      1.802728
  C      -1.566619     -0.255760      0.742332
  O      -0.195208     -0.192936      0.817964
  C      -9.483382      9.250686      4.828287
  C      -9.443477      7.873465      4.222211
  O     -10.430977      7.481835      3.534145
  C      -8.305931      7.003349      4.448030
  C      -7.179090      7.408196      5.204300
  C      -6.115611      6.560584      5.443046
  O      -5.031918      6.952976      6.190573
  C      -6.129745      5.222274      4.939029
  C      -5.105915      4.267691      5.228941
  O      -5.273076      3.032074      4.869943
  C      -3.802035      4.505759      5.909137
  C      -7.252437      4.817396      4.174306
  C      -8.313730      5.672934      3.915637
  O      -9.360704      5.230799      3.190176
  C     -12.114001      6.092632      6.234601
  C     -10.872429      6.477241      7.012494
  O     -10.793105      7.618948      7.478461
  C      -9.762508      5.503674      7.222568
  C      -8.687696      5.965068      8.004177
  C      -7.570656      5.188790      8.277243
  O      -6.570929      5.714827      9.018857
  C      -7.489707      3.859452      7.747317
  C      -6.287284      3.074603      7.977297
  O      -5.328303      3.544694      8.648105
  C      -6.170762      1.649384      7.418442
  C      -8.571493      3.393671      6.972708
  C      -9.685062      4.179429      6.701760
  O     -10.640001      3.577360      5.926103
  H       0.279793      1.617970     -0.824221
  H       0.176421      1.514945     -2.619051
  H       0.428729      0.050138     -1.603952
  H      -4.135652      0.419560     -1.381719
  H      -6.004077     -1.121461      1.233695
  H      -4.818878     -1.722077      4.936004
  H      -3.312927     -2.383312      4.316685
  H      -1.771473     -1.112252      2.687974
  H       0.078176     -0.609224      1.655527
  H      -9.576439      9.170127      5.923528
  H      -8.571170      9.822911      4.606943
  H     -10.355930      9.786658      4.439068
  H      -7.154071      8.411827      5.633958
  H      -5.235810      7.816787      6.592250
  H      -3.288564      5.394067      5.499471
  H      -3.988743      4.728691      6.981247
  H      -7.293461      3.798881      3.790704
  H      -9.993759      6.034652      3.160858
  H     -11.872846      5.952466      5.165095
  H     -12.580734      5.177182      6.629924
  H     -12.833386      6.916828      6.296676
  H      -8.741052      6.980952      8.395674
  H      -5.872051      4.980442      9.047354
  H      -6.780098      1.570054      6.513673
  H      -6.634362      0.979857      8.173304
  H      -8.558018      2.399536      6.528528
  H     -11.234864      4.248306      5.547863
  N      -3.032605      2.108409      3.218709
  H      -3.702753      2.746147      2.780061
  H      -2.915228      1.305023      2.592363
  H      -2.140169      2.605622      3.254006
  N      -5.662120      0.717768      4.468870
  N      -6.715782      0.445234      4.205198
98
Coordinates from ORCA-job orca E -6771.334482321757
  N      -3.197756     -0.366994      4.822128
  Mo     -3.914642      1.524020      5.347686
  N      -4.821227      1.253510      7.108859
  C      -4.060922      0.917663      8.307746
  C      -2.765685      0.269149      7.874799
  N      -2.189015      1.076965      6.761982
  C      -1.189117      0.310297      5.985945
  C      -1.900371     -0.823248      5.296352
  C      -1.571811      2.326120      7.292184
  C      -1.662557      3.357657      6.187226
  N      -3.019544      3.292715      5.699088
  H      -1.252570     -1.204258      4.480772
  H      -2.019392     -1.683234      5.988208
  H      -0.749529      0.998572      5.251348
  H      -0.382128     -0.054302      6.646187
  H      -1.417591      4.360759      6.571998
  H      -0.930823      3.139603      5.384685
  H      -2.170362      2.665470      8.146417
  H      -0.544757      2.114496      7.635583
  H      -4.629945      0.212237      8.942400
  H      -3.882298      1.815276      8.924130
  H      -2.966972     -0.736342      7.489812
  H      -2.038518      0.195281      8.700831
  C       0.014703      0.992350     -1.631264
  C      -1.488508      0.875600     -1.575947
  O      -2.171297      1.292110     -2.512130
  C      -2.165791      0.233837     -0.399021
  C      -3.563554      0.129618     -0.470288
  C      -4.330389     -0.439601      0.546018
  O      -5.662811     -0.541819      0.384929
  C      -3.687604     -0.868269      1.747866
  C      -4.503522     -1.365491      2.852201
  O      -5.694852     -1.706211      2.649072
  C      -3.961886     -1.491329      4.280277
  C      -2.280190     -0.791995      1.803906
  C      -1.520953     -0.277334      0.760371
  O      -0.149246     -0.244443      0.848279
  C      -9.553879      9.184389      4.824393
  C      -9.502546      7.808579      4.216735
  O     -10.500306      7.397762      3.554400
  C      -8.349213      6.955198      4.423955
  C      -7.219046      7.373051      5.168129
  C      -6.143873      6.537275      5.397547
  O      -5.057296      6.942344      6.133833
  C      -6.149683      5.197525      4.896329
  C      -5.117425      4.250712      5.182812
  O      -5.279558      3.013749      4.825781
  C      -3.811488      4.494999      5.857643
  C      -7.274196      4.780891      4.140578
  C      -8.346601      5.624893      3.890806
  O      -9.393212      5.173145      3.171324
  C     -12.102228      6.176568      6.335555
  C     -10.859139      6.535605      7.122794
  O     -10.780168      7.659967      7.629002
  C      -9.749682      5.554391      7.300407
  C      -8.670218      5.992026      8.089345
  C      -7.552714      5.206590      8.333613
  O      -6.547566      5.710690      9.082970
  C      -7.478557      3.891824      7.768682
  C      -6.276615      3.099438      7.970818
  O      -5.310291      3.553481      8.642598
  C      -6.176740      1.678443      7.398673
  C      -8.565513      3.449449      6.988044
  C      -9.677774      4.245067      6.742827
  O     -10.637137      3.666888      5.953755
  H       0.397079      1.566804     -0.775563
  H       0.291062      1.481603     -2.571772
  H       0.484156      0.000143     -1.566730
  H      -4.055779      0.501241     -1.369580
  H      -5.979094     -1.053784      1.198673
  H      -4.840703     -1.737672      4.900012
  H      -3.328367     -2.399558      4.294100
  H      -1.761917     -1.170200      2.685915
  H       0.110503     -0.683782      1.678274
  H      -9.623045      9.104307      5.921295
  H      -8.656249      9.772020      4.584044
  H     -10.443365      9.705106      4.453137
  H      -7.201694      8.376877      5.597835
  H      -5.268949      7.801855      6.540786
  H      -3.300551      5.382217      5.442205
  H      -3.996312      4.724351      6.928940
  H      -7.308530      3.762448      3.756160
  H     -10.030112      5.974327      3.138213
  H     -11.861000      6.078206      5.261318
  H     -12.564778      5.245131      6.696755
  H     -12.823643      6.995900      6.429907
  H      -8.720122      6.996964      8.508462
  H      -5.849465      4.975366      9.084797
  H      -6.790512      1.611538      6.495680
  H      -6.646763      1.009395      8.150049
  H      -8.555871      2.466713      6.518705
  H     -11.229735      4.350313      5.594965
  N      -3.041134      2.080497      3.188977
  H      -3.724928      2.698640      2.743134
  H      -2.907007      1.272681      2.571670
  H      -2.160337      2.598819      3.215886
  N      -5.678740      0.692799      4.451664
  N      -6.732148      0.411931      4.198052
98
Coordinates from ORCA-job orca E -6771.334655545865
  N      -3.196600     -0.358336      4.825548
  Mo     -3.910212      1.532001      5.360314
  N      -4.811814      1.255801      7.123517
  C      -4.047542      0.918684      8.319601
  C      -2.754184      0.269394      7.881287
  N      -2.179313      1.078612      6.767600
  C      -1.182509      0.312696      5.986762
  C      -1.897534     -0.817233      5.294563
  C      -1.557470      2.325898      7.298896
  C      -1.652409      3.361048      6.197852
  N      -3.011783      3.298228      5.715061
  H      -1.253189     -1.196784      4.475679
  H      -2.015622     -1.678889      5.984498
  H      -0.743904      1.003238      5.253483
  H      -0.374891     -0.055564      6.643877
  H      -1.404868      4.362534      6.584640
  H      -0.924392      3.143758      5.391546
  H      -2.152283      2.662234      8.156638
  H      -0.529177      2.111877      7.636595
  H      -4.615172      0.212694      8.954888
  H      -3.865800      1.814962      8.937039
  H      -2.957427     -0.735677      7.496060
  H      -2.024469      0.193963      8.704952
  C      -0.017111      0.991557     -1.649594
  C      -1.518315      0.850577     -1.598157
  O      -2.205439      1.260919     -2.533913
  C      -2.190060      0.218588     -0.413127
  C      -3.586702      0.103863     -0.480844
  C      -4.348868     -0.458558      0.543146
  O      -5.679726     -0.575476      0.382465
  C      -3.701567     -0.868307      1.749250
  C      -4.511945     -1.358339      2.860744
  O      -5.704685     -1.699585      2.667050
  C      -3.962985     -1.482187      4.285798
  C      -2.294039     -0.783610      1.801457
  C      -1.539993     -0.275105      0.751073
  O      -0.168495     -0.231782      0.837018
  C      -9.504578      9.232201      4.845974
  C      -9.465579      7.854975      4.240059
  O     -10.461368      7.457075      3.567364
  C      -8.321382      6.990275      4.451907
  C      -7.189254      7.398535      5.198372
  C      -6.121122      6.554180      5.428216
  O      -5.032262      6.950002      6.166314
  C      -6.136001      5.215468      4.925016
  C      -5.108779      4.262624      5.208973
  O      -5.276443      3.026885      4.850065
  C      -3.801326      4.501289      5.882733
  C      -7.263075      4.807843      4.168242
  C      -8.328761      5.660349      3.918008
  O      -9.378597      5.216472      3.198048
  C     -12.130912      6.104845      6.281365
  C     -10.887724      6.488448      7.057012
  O     -10.809893      7.627477      7.529557
  C      -9.772603      5.517816      7.254092
  C      -8.693895      5.979010      8.030492
  C      -7.571590      5.205625      8.290252
  O      -6.567335      5.732221      9.025301
  C      -7.490544      3.879071      7.753825
  C      -6.283781      3.097581      7.971079
  O      -5.321109      3.568874      8.635959
  C      -6.170558      1.671992      7.412486
  C      -8.576508      3.413358      6.985228
  C      -9.694426      4.196658      6.725879
  O     -10.652767      3.595227      5.953687
  H       0.353247      1.575089     -0.794670
  H       0.254027      1.483069     -2.590457
  H       0.469381      0.007898     -1.581138
  H      -4.083307      0.459943     -1.384066
  H      -5.992127     -1.083325      1.200891
  H      -4.837490     -1.730259      4.910954
  H      -3.328584     -2.389728      4.296240
  H      -1.771718     -1.146039      2.687456
  H       0.093983     -0.658883      1.672580
  H      -9.582182      9.152863      5.942455
  H      -8.598526      9.809076      4.611547
  H     -10.385273      9.763156      4.468370
  H      -7.164112      8.401970      5.628526
  H      -5.236424      7.812115      6.571544
  H      -3.289937      5.389812      5.470969
  H      -3.983582      4.724349      6.955755
  H      -7.304269      3.789758      3.783536
  H     -10.011926      6.020336      3.169470
  H     -11.892462      5.975823      5.209791
  H     -12.591362      5.183464      6.670100
  H     -12.853920      6.925013      6.353684
  H      -8.748094      6.992820      8.427193
  H      -5.863752      5.002089      9.040247
  H      -6.782729      1.593044      6.509560
  H      -6.634637      1.004539      8.168984
  H      -8.562673      2.421080      6.536842
  H     -11.251534      4.266456      5.582205
  N      -3.042279      2.094459      3.200732
  H      -3.725637      2.712664      2.754430
  H      -2.905488      1.288120      2.582224
  H      -2.161990      2.613179      3.232580
  N      -5.674847      0.708206      4.468340
  N      -6.729257      0.430349      4.214311
98
Coordinates from ORCA-job orca E -6771.334597333205
  N      -3.169181     -0.341905      4.826780
  Mo     -3.901318      1.538281      5.372602
  N      -4.819133      1.227066      7.121186
  C      -4.064356      0.870647      8.318430
  C      -2.757692      0.245394      7.882621
  N      -2.179753      1.080878      6.789028
  C      -1.166377      0.341530      6.005042
  C      -1.860277     -0.784787      5.284708
  C      -1.578232      2.326510      7.347714
  C      -1.668563      3.377436      6.261715
  N      -3.019936      3.306297      5.756258
  H      -1.208267     -1.132025      4.457359
  H      -1.961532     -1.663915      5.954498
  H      -0.729751      1.051652      5.289583
  H      -0.360696     -0.029404      6.662881
  H      -1.439585      4.375343      6.668255
  H      -0.925264      3.181217      5.463950
  H      -2.189792      2.642490      8.201248
  H      -0.552562      2.118159      7.696452
  H      -4.632303      0.145245      8.931101
  H      -3.898586      1.754933      8.957629
  H      -2.942843     -0.755831      7.478822
  H      -2.036120      0.165925      8.713081
  C      -0.090238      1.017098     -1.699419
  C      -1.585213      0.823366     -1.641242
  O      -2.286891      1.178192     -2.588811
  C      -2.232840      0.201129     -0.437950
  C      -3.625226      0.044000     -0.494824
  C      -4.366072     -0.515503      0.546755
  O      -5.693512     -0.672169      0.396687
  C      -3.700723     -0.881018      1.757358
  C      -4.490597     -1.377087      2.880295
  O      -5.676089     -1.749476      2.699079
  C      -3.929644     -1.476331      4.302149
  C      -2.295668     -0.753466      1.799455
  C      -1.562734     -0.245869      0.733943
  O      -0.192456     -0.161577      0.810719
  C      -9.503485      9.237768      4.808565
  C      -9.457409      7.860445      4.203047
  O     -10.436336      7.469719      3.502415
  C      -8.320628      6.991658      4.438018
  C      -7.201239      7.397322      5.204736
  C      -6.137036      6.552245      5.449222
  O      -5.060675      6.945868      6.206747
  C      -6.142281      5.215931      4.939660
  C      -5.116037      4.264385      5.231202
  O      -5.274955      3.030030      4.864664
  C      -3.817465      4.505282      5.920689
  C      -7.258244      4.809865      4.165664
  C      -8.320758      5.662482      3.902496
  O      -9.361776      5.218564      3.169559
  C     -12.082819      6.146828      6.247125
  C     -10.844970      6.509569      7.041237
  O     -10.762766      7.642009      7.528786
  C      -9.743624      5.524965      7.244036
  C      -8.670281      5.967185      8.038688
  C      -7.560410      5.179011      8.306794
  O      -6.561391      5.686578      9.062186
  C      -7.486002      3.856912      7.758309
  C      -6.289189      3.061777      7.982157
  O      -5.329806      3.517915      8.661959
  C      -6.179072      1.643455      7.404635
  C      -8.566719      3.409809      6.971417
  C      -9.672810      4.207670      6.704899
  O     -10.627537      3.623672      5.915579
  H       0.259332      1.634789     -0.859837
  H       0.161637      1.495585     -2.652296
  H       0.433120      0.054405     -1.608530
  H      -4.137625      0.363867     -1.402809
  H      -5.988955     -1.162330      1.232934
  H      -4.797078     -1.725021      4.937281
  H      -3.287796     -2.378542      4.316978
  H      -1.757638     -1.081520      2.689193
  H       0.085548     -0.563385      1.653803
  H      -9.607265      9.157525      5.902757
  H      -8.589155      9.809981      4.596078
  H     -10.372236      9.773495      4.410633
  H      -7.182467      8.399801      5.637402
  H      -5.270814      7.807732      6.609421
  H      -3.305380      5.397699      5.518429
  H      -4.011779      4.722081      6.992689
  H      -7.292816      3.792531      3.778299
  H      -9.999182      6.018835      3.141671
  H     -11.834796      6.024947      5.176964
  H     -12.558200      5.227293      6.622286
  H     -12.797830      6.974028      6.319082
  H      -8.718480      6.977652      8.444609
  H      -5.868260      4.946596      9.084195
  H      -6.781692      1.582227      6.493925
  H      -6.653015      0.966231      8.146054
  H      -8.558088      2.421733      6.513783
  H     -11.218306      4.303738      5.547307
  N      -3.021773      2.116007      3.221574
  H      -3.697223      2.740477      2.772074
  H      -2.884337      1.311568      2.600500
  H      -2.138587      2.628680      3.266117
  N      -5.652187      0.714227      4.452464
  N      -6.705081      0.442297      4.185293
98
Coordinates from ORCA-job orca E -6771.334661208974
  N      -3.179769     -0.347993      4.826454
  Mo     -3.901876      1.537969      5.365513
  N      -4.816499      1.242530      7.118597
  C      -4.060453      0.892464      8.316731
  C      -2.759049      0.256174      7.882002
  N      -2.179638      1.080076      6.780979
  C      -1.172921      0.328482      5.999760
  C      -1.875735     -0.798640      5.289947
  C      -1.569386      2.325759      7.329219
  C      -1.657606      3.369810      6.236262
  N      -3.011451      3.304002      5.737537
  H      -1.226080     -1.159173      4.466438
  H      -1.985119     -1.671118      5.967273
  H      -0.733558      1.029975      5.277504
  H      -0.367671     -0.042314      6.658324
  H      -1.420141      4.369132      6.634610
  H      -0.919363      3.163454      5.436442
  H      -2.175725      2.651629      8.182872
  H      -0.543725      2.113911      7.676052
  H      -4.630275      0.175138      8.937138
  H      -3.888584      1.781224      8.947881
  H      -2.951955     -0.746482      7.485424
  H      -2.035566      0.177668      8.710864
  C      -0.059894      1.001014     -1.680641
  C      -1.557937      0.831838     -1.623873
  O      -2.253870      1.208061     -2.567397
  C      -2.215518      0.206892     -0.427230
  C      -3.609860      0.067536     -0.488475
  C      -4.359473     -0.492430      0.546374
  O      -5.688592     -0.632019      0.392391
  C      -3.701427     -0.876025      1.755326
  C      -4.500004     -1.369277      2.873478
  O      -5.688518     -1.729029      2.686456
  C      -3.944324     -1.477591      4.296903
  C      -2.295234     -0.765826      1.801663
  C      -1.553574     -0.258534      0.742052
  O      -0.182638     -0.190778      0.822650
  C      -9.501288      9.236371      4.835777
  C      -9.457286      7.860818      4.226306
  O     -10.448337      7.463733      3.546344
  C      -8.314949      6.995440      4.445742
  C      -7.190227      7.400892      5.204743
  C      -6.123970      6.555992      5.441073
  O      -5.043039      6.948862      6.192385
  C      -6.132903      5.219745      4.931211
  C      -5.106598      4.266910      5.218502
  O      -5.269552      3.032462      4.853724
  C      -3.804618      4.505407      5.902625
  C      -7.253021      4.814746      4.162690
  C      -8.316778      5.667819      3.906244
  O      -9.359369      5.226915      3.173920
  C     -12.115177      6.118793      6.266223
  C     -10.872488      6.495173      7.046288
  O     -10.791413      7.632704      7.522041
  C      -9.763579      5.518447      7.246985
  C      -8.685623      5.973122      8.028294
  C      -7.568387      5.193695      8.291684
  O      -6.564990      5.713696      9.032614
  C      -7.491266      3.867954      7.752548
  C      -6.287961      3.081279      7.970803
  O      -5.326369      3.545900      8.641844
  C      -6.176116      1.659559      7.402120
  C      -8.576620      3.408545      6.979340
  C      -9.690011      4.197518      6.717363
  O     -10.648439      3.601712      5.941207
  H       0.299865      1.607190     -0.836983
  H       0.200025      1.481236     -2.630471
  H       0.446685      0.028872     -1.595665
  H      -4.115879      0.401967     -1.394761
  H      -5.990738     -1.128382      1.222300
  H      -4.815299     -1.723839      4.928002
  H      -3.306941     -2.383000      4.310793
  H      -1.763486     -1.108229      2.689904
  H       0.089390     -0.603067      1.662598
  H      -9.586239      9.153822      5.931458
  H      -8.593974      9.814343      4.609161
  H     -10.379688      9.767830      4.453572
  H      -7.169804      8.402276      5.639885
  H      -5.251571      7.809376      6.598783
  H      -3.291455      5.395755      5.497088
  H      -3.994631      4.724930      6.974906
  H      -7.289612      3.798397      3.772938
  H      -9.992254      6.030814      3.142118
  H     -11.874795      5.989473      5.195142
  H     -12.581929      5.199679      6.652948
  H     -12.834224      6.942565      6.337256
  H      -8.736247      6.986508      8.426547
  H      -5.866007      4.979207      9.051118
  H      -6.781401      1.591250      6.493626
  H      -6.647740      0.986625      8.148954
  H      -8.566022      2.416867      6.529510
  H     -11.246103      4.275570      5.572753
  N      -3.024616      2.104779      3.210806
  H      -3.704808      2.722189      2.758622
  H      -2.882848      1.297765      2.594106
  H      -2.145039      2.624110      3.250427
  N      -5.659595      0.715055      4.454750
  N      -6.713782      0.442921      4.193621
98
Coordinates from ORCA-job orca E -6771.334642532407
  N      -3.201146     -0.359963      4.822304
  Mo     -3.910607      1.533915      5.351074
  N      -4.812635      1.268467      7.115994
  C      -4.049391      0.934975      8.313711
  C      -2.758378      0.279725      7.878238
  N      -2.181421      1.081777      6.760727
  C      -1.187199      0.308347      5.983900
  C      -1.906162     -0.822807      5.298274
  C      -1.556147      2.329853      7.285511
  C      -1.648597      3.359493      6.178731
  N      -3.008898      3.299478      5.698539
  H      -1.261680     -1.211709      4.483770
  H      -2.030352     -1.679621      5.993315
  H      -0.746438      0.993006      5.246350
  H      -0.380400     -0.058800      6.642708
  H      -1.395927      4.362258      6.558940
  H      -0.923224      3.134398      5.372274
  H      -2.149814      2.673123      8.141398
  H      -0.528497      2.114733      7.624535
  H      -4.619025      0.233756      8.952474
  H      -3.865363      1.833791      8.926655
  H      -2.965283     -0.726178      7.497083
  H      -2.028686      0.205157      8.701968
  C       0.013713      0.964208     -1.645370
  C      -1.489007      0.839283     -1.595652
  O      -2.171065      1.264609     -2.528412
  C      -2.168798      0.210820     -0.413235
  C      -3.566237      0.107863     -0.484590
  C      -4.335428     -0.450975      0.536095
  O      -5.666719     -0.557786      0.371648
  C      -3.694655     -0.868509      1.743017
  C      -4.511800     -1.353383      2.851732
  O      -5.706300     -1.686745      2.653923
  C      -3.967519     -1.481900      4.278064
  C      -2.286650     -0.795242      1.798819
  C      -1.525737     -0.290641      0.751565
  O      -0.154253     -0.257051      0.841529
  C      -9.517039      9.223042      4.866274
  C      -9.476227      7.848138      4.255415
  O     -10.471075      7.451859      3.580211
  C      -8.329463      6.985442      4.461177
  C      -7.195580      7.394362      5.204566
  C      -6.123922      6.552463      5.427263
  O      -5.033850      6.948588      6.163385
  C      -6.136756      5.215566      4.919226
  C      -5.107151      4.263729      5.197958
  O      -5.274435      3.028614      4.836724
  C      -3.798430      4.501880      5.869919
  C      -7.265699      4.807214      4.165644
  C      -8.335433      5.656923      3.923492
  O      -9.388457      5.211084      3.209563
  C     -12.139710      6.111835      6.297409
  C     -10.898851      6.493044      7.077843
  O     -10.822577      7.630338      7.554719
  C      -9.781506      5.523725      7.269471
  C      -8.702807      5.983942      8.046392
  C      -7.577677      5.212542      8.299868
  O      -6.573197      5.738848      9.034718
  C      -7.494182      3.888877      7.756786
  C      -6.284160      3.110277      7.966097
  O      -5.321350      3.580755      8.631488
  C      -6.170971      1.686173      7.403847
  C      -8.580600      3.423803      6.988550
  C      -9.700919      4.205393      6.734628
  O     -10.658603      3.605457      5.960352
  H       0.389070      1.544698     -0.790493
  H       0.290898      1.452263     -2.586268
  H       0.489549     -0.024455     -1.575181
  H      -4.057523      0.469690     -1.388427
  H      -5.984084     -1.067735      1.187036
  H      -4.844304     -1.730438      4.899806
  H      -3.334168     -2.390179      4.287993
  H      -1.769577     -1.164356      2.685233
  H       0.103331     -0.688330      1.676466
  H      -9.593470      9.140475      5.962580
  H      -8.612098      9.802142      4.632893
  H     -10.398975      9.753746      4.491209
  H      -7.171674      8.396436      5.638000
  H      -5.240121      7.807557      6.574183
  H      -3.288033      5.391627      5.459558
  H      -3.979548      4.722711      6.943617
  H      -7.306172      3.790096      3.778284
  H     -10.027095      6.011125      3.191540
  H     -11.897412      5.988276      5.226013
  H     -12.600278      5.188174      6.680562
  H     -12.863873      6.930811      6.371561
  H      -8.759094      6.995751      8.447863
  H      -5.866764      5.011394      9.042998
  H      -6.782223      1.610473      6.499919
  H      -6.637586      1.017457      8.157693
  H      -8.564717      2.433445      6.535877
  H     -11.261373      4.276809      5.595648
  N      -3.042921      2.089284      3.189885
  H      -3.736121      2.689351      2.733983
  H      -2.886528      1.280389      2.579451
  H      -2.174222      2.627211      3.222252
  N      -5.677895      0.707310      4.463518
  N      -6.732791      0.427726      4.214105
98
Coordinates from ORCA-job orca E -6771.334682906691
  N      -3.191635     -0.355055      4.822570
  Mo     -3.908915      1.534447      5.357347
  N      -4.815840      1.255480      7.117734
  C      -4.055012      0.914985      8.315299
  C      -2.759330      0.268586      7.879547
  N      -2.181833      1.080852      6.769127
  C      -1.181379      0.318014      5.990267
  C      -1.892347     -0.811694      5.293497
  C      -1.564137      2.328637      7.304324
  C      -1.656448      3.364785      6.203845
  N      -3.014242      3.300998      5.716216
  H      -1.245385     -1.187712      4.474892
  H      -2.009621     -1.675600      5.980716
  H      -0.742035      1.010841      5.259567
  H      -0.375046     -0.050296      6.648879
  H      -1.410852      4.366242      6.591784
  H      -0.925906      3.147976      5.399758
  H      -2.163764      2.663035      8.159443
  H      -0.537008      2.116008      7.646285
  H      -4.624367      0.206594      8.946320
  H      -3.876027      1.809418      8.936281
  H      -2.959661     -0.736058      7.491677
  H      -2.032019      0.192681      8.705283
  C      -0.015204      0.978363     -1.664841
  C      -1.515682      0.830064     -1.613759
  O      -2.203551      1.226569     -2.554911
  C      -2.185849      0.205780     -0.423791
  C      -3.581287      0.081062     -0.493033
  C      -4.342026     -0.476577      0.534878
  O      -5.671628     -0.602947      0.373053
  C      -3.694409     -0.872235      1.745482
  C      -4.503643     -1.361003      2.857883
  O      -5.695159     -1.707344      2.664281
  C      -3.954653     -1.481231      4.282810
  C      -2.287421     -0.776856      1.799813
  C      -1.534862     -0.272105      0.746648
  O      -0.163921     -0.217556      0.835250
  C      -9.511972      9.229378      4.847631
  C      -9.470077      7.853683      4.238374
  O     -10.461709      7.458087      3.558329
  C      -8.326791      6.988546      4.453623
  C      -7.198987      7.394613      5.207697
  C      -6.130903      6.550550      5.438860
  O      -5.046689      6.944062      6.185070
  C      -6.141104      5.214525      4.928600
  C      -5.112814      4.262344      5.210946
  O      -5.276769      3.028013      4.845839
  C      -3.807589      4.501040      5.889286
  C      -7.264456      4.808725      4.165320
  C      -8.330341      5.660767      3.914372
  O      -9.376567      5.218513      3.188163
  C     -12.123452      6.124567      6.287373
  C     -10.880718      6.501184      7.067160
  O     -10.801277      7.637534      7.545846
  C      -9.769141      5.526331      7.262854
  C      -8.689929      5.981989      8.041764
  C      -7.569829      5.204905      8.299785
  O      -6.565217      5.726024      9.038236
  C      -7.491489      3.880239      7.758248
  C      -6.285551      3.096181      7.971340
  O      -5.321388      3.563793      8.636670
  C      -6.174341      1.673828      7.404123
  C      -8.578357      3.419596      6.987918
  C      -9.694252      4.206543      6.730532
  O     -10.653739      3.609944      5.956235
  H       0.349818      1.576791     -0.817877
  H       0.254561      1.458433     -2.611995
  H       0.477595     -0.000916     -1.581235
  H      -4.078943      0.425018     -1.400386
  H      -5.982460     -1.103005      1.197502
  H      -4.827900     -1.732590      4.908569
  H      -3.316925     -2.386416      4.292678
  H      -1.764165     -1.127993      2.689820
  H       0.099678     -0.635619      1.675035
  H      -9.594931      9.147334      5.943488
  H      -8.604678      9.806672      4.619123
  H     -10.390754      9.761327      4.467000
  H      -7.177131      8.396071      5.642613
  H      -5.254481      7.803693      6.593705
  H      -3.297643      5.393315      5.484030
  H      -3.993274      4.717060      6.963124
  H      -7.302267      3.792387      3.775650
  H     -10.011767      6.020851      3.161995
  H     -11.882851      5.997247      5.216097
  H     -12.588982      5.204314      6.672916
  H     -12.843503      6.947306      6.360001
  H      -8.741755      6.994503      8.442086
  H      -5.863938      4.993619      9.052164
  H      -6.782381      1.604052      6.497598
  H      -6.644204      1.002393      8.153482
  H      -8.566914      2.428589      6.536606
  H     -11.254569      4.283108      5.591645
  N      -3.038226      2.097178      3.198973
  H      -3.730508      2.695712      2.739765
  H      -2.876265      1.289161      2.588752
  H      -2.171145      2.637157      3.238059
  N      -5.670551      0.707462      4.460886
  N      -6.725134      0.429705      4.207467
98
Coordinates from ORCA-job orca E -6771.334686583668
  N      -3.185676     -0.350432      4.823581
  Mo     -3.904000      1.538673      5.358360
  N      -4.815946      1.255255      7.115364
  C      -4.058724      0.910026      8.314110
  C      -2.760684      0.266808      7.880226
  N      -2.180656      1.082773      6.773664
  C      -1.177444      0.323260      5.995469
  C      -1.885185     -0.805179      5.293076
  C      -1.565914      2.329827      7.313808
  C      -1.654225      3.368034      6.215005
  N      -3.010039      3.304454      5.721525
  H      -1.236485     -1.175512      4.473192
  H      -2.000313     -1.672508      5.976205
  H      -0.736842      1.018903      5.268262
  H      -0.372469     -0.046361      6.655017
  H      -1.410913      4.368888      6.605879
  H      -0.920251      3.153170      5.413568
  H      -2.169641      2.662216      8.166803
  H      -0.540121      2.117198      7.659745
  H      -4.629685      0.198298      8.939887
  H      -3.882782      1.801886      8.939679
  H      -2.958302     -0.737050      7.488991
  H      -2.035742      0.189636      8.707930
  C      -0.029161      0.973418     -1.677875
  C      -1.529025      0.820396     -1.623207
  O      -2.219682      1.206920     -2.566455
  C      -2.194937      0.199880     -0.428884
  C      -3.589912      0.069998     -0.494840
  C      -4.346887     -0.485302      0.537212
  O      -5.676357     -0.615813      0.378684
  C      -3.695532     -0.874139      1.748147
  C      -4.500848     -1.362799      2.863350
  O      -5.691349     -1.714401      2.672523
  C      -3.949144     -1.477996      4.287570
  C      -2.288761     -0.773012      1.799394
  C      -1.540098     -0.270030      0.742673
  O      -0.169173     -0.210088      0.828374
  C      -9.506856      9.233809      4.854279
  C      -9.464391      7.859228      4.242530
  O     -10.456172      7.464071      3.562478
  C      -8.320870      6.994066      4.456522
  C      -7.193361      7.399223      5.211461
  C      -6.125187      6.555030      5.441659
  O      -5.041682      6.947401      6.189504
  C      -6.134844      5.219846      4.929205
  C      -5.107214      4.267008      5.211762
  O      -5.270836      3.033158      4.845197
  C      -3.803491      4.504715      5.893242
  C      -7.257722      4.815136      4.164624
  C      -8.323839      5.667246      3.914884
  O      -9.369956      5.225797      3.188013
  C     -12.125201      6.119922      6.276446
  C     -10.884979      6.495845      7.060643
  O     -10.805967      7.632652      7.538437
  C      -9.773944      5.520960      7.258674
  C      -8.696849      5.976139      8.040812
  C      -7.576802      5.199456      8.300246
  O      -6.573889      5.720522      9.041056
  C      -7.496184      3.875775      7.756542
  C      -6.289552      3.092754      7.969772
  O      -5.329175      3.558029      8.642191
  C      -6.175628      1.672208      7.398462
  C      -8.581268      3.415320      6.983591
  C      -9.697252      4.201791      6.725060
  O     -10.654586      3.605697      5.947824
  H       0.335004      1.579189     -0.835752
  H       0.237273      1.447942     -2.628762
  H       0.467458     -0.003379     -1.588221
  H      -4.090676      0.407981     -1.402734
  H      -5.984388     -1.111145      1.207331
  H      -4.821317     -1.727747      4.915587
  H      -3.311283     -2.383077      4.298652
  H      -1.762378     -1.119040      2.689486
  H       0.097508     -0.624240      1.669121
  H      -9.589448      9.149798      5.950058
  H      -8.599914      9.811956      4.626551
  H     -10.386012      9.765960      4.474785
  H      -7.172005      8.399863      5.648282
  H      -5.250087      7.806152      6.599680
  H      -3.292215      5.397043      5.489806
  H      -3.991515      4.720098      6.966746
  H      -7.295217      3.799328      3.773526
  H     -10.005806      6.027631      3.163881
  H     -11.881001      5.991348      5.206117
  H     -12.593272      5.200622      6.661253
  H     -12.844735      6.943402      6.345785
  H      -8.750062      6.988160      8.442196
  H      -5.871388      4.989282      9.054023
  H      -6.779951      1.605770      6.489150
  H      -6.648402      0.997806      8.143308
  H      -8.568208      2.424886      6.531042
  H     -11.257240      4.278551      5.585674
  N      -3.029998      2.100166      3.201002
  H      -3.723717      2.692684      2.736188
  H      -2.860149      1.290917      2.594501
  H      -2.166729      2.645953      3.243211
  N      -5.664407      0.712851      4.456186
  N      -6.719269      0.437762      4.201161
98
Coordinates from ORCA-job orca E -6771.334696416525
  N      -3.185795     -0.350885      4.821654
  Mo     -3.903795      1.539186      5.354054
  N      -4.817532      1.258991      7.110767
  C      -4.061869      0.913638      8.310513
  C      -2.763993      0.269034      7.878367
  N      -2.182445      1.083642      6.771732
  C      -1.178865      0.322801      5.995380
  C      -1.886485     -0.806124      5.293784
  C      -1.568104      2.331056      7.311251
  C      -1.654328      3.367830      6.210830
  N      -3.009707      3.304934      5.716101
  H      -1.236872     -1.177969      4.475277
  H      -2.003138     -1.672626      5.977713
  H      -0.737426      1.017278      5.267595
  H      -0.374521     -0.046336      6.656007
  H      -1.410209      4.369089      6.600202
  H      -0.920059      3.150808      5.410333
  H      -2.173112      2.664906      8.162788
  H      -0.542968      2.118496      7.659223
  H      -4.634152      0.202788      8.936075
  H      -3.885855      1.805681      8.935764
  H      -2.962044     -0.734953      7.487684
  H      -2.039820      0.191935      8.706744
  C      -0.018162      0.963527     -1.677946
  C      -1.518521      0.815328     -1.623700
  O      -2.207908      1.206636     -2.565893
  C      -2.186748      0.196256     -0.429851
  C      -3.581846      0.068627     -0.497352
  C      -4.340785     -0.485820      0.533735
  O      -5.670184     -0.614816      0.373390
  C      -3.691473     -0.875780      1.745408
  C      -4.498845     -1.362799      2.859791
  O      -5.689606     -1.712937      2.667484
  C      -3.948707     -1.478395      4.284552
  C      -2.284620     -0.776517      1.798334
  C      -1.533992     -0.274578      0.742515
  O      -0.163137     -0.215935      0.829957
  C      -9.511910      9.230115      4.858759
  C      -9.468464      7.856274      4.245444
  O     -10.459889      7.461281      3.564710
  C      -8.324350      6.991684      4.458373
  C      -7.197692      7.396262      5.214857
  C      -6.128675      6.552717      5.443649
  O      -5.046037      6.944598      6.193005
  C      -6.136582      5.218743      4.927959
  C      -5.107848      4.266387      5.208414
  O      -5.269972      3.033288      4.838731
  C      -3.804443      4.503912      5.890745
  C      -7.258691      4.814561      4.162005
  C      -8.325696      5.666015      3.913826
  O      -9.370862      5.225191      3.185324
  C     -12.128517      6.125834      6.288417
  C     -10.886942      6.500979      7.070831
  O     -10.807646      7.636902      7.550641
  C      -9.775603      5.525841      7.265945
  C      -8.696760      5.980499      8.045993
  C      -7.576050      5.203698      8.302249
  O      -6.571801      5.724098      9.041729
  C      -7.496589      3.880512      7.757229
  C      -6.289149      3.097673      7.966372
  O      -5.326255      3.563302      8.635022
  C      -6.176710      1.677898      7.392822
  C      -8.583550      3.420455      6.986714
  C      -9.700278      4.206929      6.731492
  O     -10.659596      3.611068      5.956538
  H       0.347296      1.569649     -0.836602
  H       0.250061      1.435919     -2.629394
  H       0.475498     -0.014556     -1.586357
  H      -4.081067      0.407319     -1.405823
  H      -5.979550     -1.110948      1.201173
  H      -4.821502     -1.728475      4.911570
  H      -3.310687     -2.383371      4.295686
  H      -1.759708     -1.123733      2.688862
  H       0.102314     -0.630981      1.670645
  H      -9.594328      9.145218      5.954451
  H      -8.605372      9.809085      4.631464
  H     -10.391469      9.762028      4.479865
  H      -7.177627      8.395928      5.653969
  H      -5.256164      7.801557      6.606052
  H      -3.293993      5.397794      5.489788
  H      -3.993175      4.716368      6.964747
  H      -7.294835      3.799731      3.768249
  H     -10.007611      6.026373      3.162744
  H     -11.885769      5.997869      5.217681
  H     -12.596348      5.206530      6.673591
  H     -12.847788      6.949406      6.359323
  H      -8.749216      6.992191      8.448300
  H      -5.869340      4.992806      9.052728
  H      -6.780109      1.614449      6.482653
  H      -6.651810      1.002939      8.135700
  H      -8.571507      2.430099      6.533924
  H     -11.265545      4.283655      5.599423
  N      -3.028982      2.098225      3.196350
  H      -3.729873      2.675498      2.723153
  H      -2.841748      1.287896      2.596463
  H      -2.175927      2.659677      3.240755
  N      -5.664466      0.711625      4.451941
  N      -6.719611      0.436094      4.198817
98
Coordinates from ORCA-job orca E -6771.334702590965
  N      -3.190810     -0.353834      4.817309
  Mo     -3.906786      1.538847      5.344675
  N      -4.819181      1.269325      7.104221
  C      -4.063637      0.926764      8.304811
  C      -2.768220      0.276749      7.873977
  N      -2.185658      1.085496      6.763692
  C      -1.183726      0.319168      5.990474
  C      -1.893923     -0.811165      5.294014
  C      -1.569007      2.334287      7.297390
  C      -1.654021      3.365964      6.191804
  N      -3.010397      3.304620      5.699427
  H      -1.244520     -1.189466      4.478244
  H      -2.014269     -1.674070      5.981972
  H      -0.741136      1.009358      5.259247
  H      -0.379896     -0.048604      6.652473
  H      -1.405694      4.368555      6.574971
  H      -0.922405      3.141658      5.390999
  H      -2.173361      2.673353      8.147354
  H      -0.544225      2.121616      7.646315
  H      -4.637523      0.220056      8.933582
  H      -3.884763      1.820719      8.926431
  H      -2.969590     -0.728080      7.487108
  H      -2.043399      0.200585      8.701871
  C       0.013529      0.940004     -1.672353
  C      -1.488177      0.804876     -1.621008
  O      -2.172302      1.203662     -2.563921
  C      -2.164141      0.189035     -0.429884
  C      -3.559398      0.067196     -0.503303
  C      -4.325135     -0.484196      0.524464
  O      -5.654305     -0.608228      0.358414
  C      -3.682773     -0.876824      1.738758
  C      -4.496828     -1.360609      2.849401
  O      -5.688600     -1.705102      2.652426
  C      -3.951953     -1.480397      4.275529
  C      -2.275726     -0.783158      1.797984
  C      -1.518374     -0.284224      0.745494
  O      -0.147835     -0.229924      0.839361
  C      -9.519960      9.225765      4.873184
  C      -9.477883      7.852500      4.258439
  O     -10.470636      7.458315      3.579173
  C      -8.332632      6.988308      4.466753
  C      -7.205077      7.391783      5.222413
  C      -6.134600      6.548822      5.446569
  O      -5.051260      6.939526      6.195554
  C      -6.141704      5.216692      4.926285
  C      -5.111287      4.264551      5.201539
  O      -5.272638      3.032713      4.827506
  C      -3.806989      4.501158      5.882904
  C      -7.264781      4.813532      4.161321
  C      -8.333569      5.664218      3.918205
  O      -9.379327      5.224359      3.190106
  C     -12.137793      6.134112      6.310668
  C     -10.894157      6.508587      7.090160
  O     -10.814411      7.643606      7.571915
  C      -9.781381      5.533970      7.279732
  C      -8.700075      5.988619      8.056354
  C      -7.577285      5.212969      8.306768
  O      -6.570839      5.733354      9.043293
  C      -7.498395      3.890789      7.759295
  C      -6.288811      3.109513      7.962068
  O      -5.323201      3.576383      8.625996
  C      -6.177537      1.690766      7.385773
  C      -8.587999      3.430389      6.992760
  C      -9.706765      4.215835      6.743067
  O     -10.668099      3.619998      5.970806
  H       0.381500      1.547297     -0.832888
  H       0.287744      1.406410     -2.625046
  H       0.499349     -0.041371     -1.574893
  H      -4.053463      0.407648     -1.413950
  H      -5.968704     -1.104501      1.184337
  H      -4.826311     -1.732966      4.899338
  H      -3.313240     -2.384877      4.285940
  H      -1.756128     -1.132679      2.690872
  H       0.112473     -0.646402      1.680962
  H      -9.599024      9.140177      5.969051
  H      -8.614270      9.805188      4.643620
  H     -10.400825      9.757699      4.497373
  H      -7.185354      8.390036      5.664753
  H      -5.262632      7.793840      6.613409
  H      -3.299050      5.398468      5.486638
  H      -3.994940      4.706702      6.958460
  H      -7.300281      3.800021      3.764110
  H     -10.017330      6.024633      3.171330
  H     -11.896933      6.003182      5.239895
  H     -12.607086      5.216878      6.699286
  H     -12.855649      6.958950      6.381049
  H      -8.752246      6.999585      8.460537
  H      -5.866968      5.003389      9.049373
  H      -6.779968      1.630940      6.474704
  H      -6.655214      1.015141      8.126437
  H      -8.576645      2.440391      6.539117
  H     -11.281208      4.291418      5.623787
  N      -3.034855      2.092602      3.184307
  H      -3.749888      2.638055      2.694768
  H      -2.812023      1.281784      2.597557
  H      -2.204077      2.686078      3.233662
  N      -5.669001      0.708039      4.448784
  N      -6.724642      0.429677      4.200946
98
Coordinates from ORCA-job orca E -6771.334705222377
  N      -3.189214     -0.352956      4.818527
  Mo     -3.905091      1.539792      5.345163
  N      -4.818358      1.269335      7.103993
  C      -4.063802      0.925235      8.304796
  C      -2.767783      0.276153      7.874255
  N      -2.184875      1.085941      6.764987
  C      -1.182282      0.320589      5.991744
  C      -1.891644     -0.809575      5.294020
  C      -1.568880      2.334457      7.299938
  C      -1.652412      3.366515      6.194643
  N      -3.008128      3.305323      5.700277
  H      -1.241933     -1.186024      4.477653
  H      -2.010928     -1.673435      5.980912
  H      -0.739379      1.011500      5.261418
  H      -0.378721     -0.047432      6.653953
  H      -1.404809      4.368974      6.578639
  H      -0.919637      3.142783      5.394778
  H      -2.174135      2.673265      8.149371
  H      -0.544503      2.121632      7.649995
  H      -4.638038      0.217383      8.931970
  H      -3.885852      1.818339      8.927889
  H      -2.968392     -0.728484      7.486514
  H      -2.043472      0.199724      8.702572
  C       0.006875      0.942470     -1.673541
  C      -1.494650      0.805760     -1.621024
  O      -2.180127      1.205807     -2.562416
  C      -2.168960      0.189515     -0.429174
  C      -3.564350      0.067897     -0.500579
  C      -4.328566     -0.484156      0.527958
  O      -5.658021     -0.607938      0.363721
  C      -3.684473     -0.877467      1.741106
  C      -4.497053     -1.361798      2.852671
  O      -5.688562     -1.707691      2.656727
  C      -3.951399     -1.479684      4.278745
  C      -2.277371     -0.783924      1.798302
  C      -1.521516     -0.284531      0.744940
  O      -0.150813     -0.230670      0.836713
  C      -9.517896      9.226737      4.874197
  C      -9.475006      7.854105      4.258101
  O     -10.467602      7.459927      3.578602
  C      -8.329529      6.990134      4.466033
  C      -7.201912      7.393627      5.221600
  C      -6.131315      6.550731      5.445508
  O      -5.047958      6.941408      6.194469
  C      -6.138463      5.218621      4.925173
  C      -5.108408      4.266171      5.200872
  O      -5.270264      3.034316      4.827307
  C      -3.804290      4.502388      5.882598
  C      -7.261460      4.815574      4.160042
  C      -8.330330      5.666212      3.917136
  O      -9.376263      5.226303      3.189334
  C     -12.138043      6.130352      6.304818
  C     -10.895957      6.505121      7.086674
  O     -10.818071      7.639606      7.570019
  C      -9.782910      5.531077      7.277314
  C      -8.702849      5.985915      8.055585
  C      -7.579896      5.210802      8.306931
  O      -6.574863      5.731296      9.045320
  C      -7.499436      3.889067      7.758561
  C      -6.289482      3.108478      7.961706
  O      -5.324485      3.575557      8.626404
  C      -6.177114      1.690029      7.384874
  C      -8.588020      3.428308      6.990794
  C      -9.707037      4.213160      6.740354
  O     -10.667278      3.617041      5.966995
  H       0.375153      1.548514     -0.833310
  H       0.279760      1.410797     -2.625670
  H       0.493574     -0.038691     -1.578360
  H      -4.059709      0.408975     -1.410285
  H      -5.971318     -1.104929      1.189551
  H      -4.825847     -1.730194      4.903247
  H      -3.313675     -2.384864      4.290528
  H      -1.756437     -1.134426      2.689984
  H       0.110728     -0.648141      1.677436
  H      -9.597170      9.140060      5.969979
  H      -8.612432      9.806816      4.645390
  H     -10.398930      9.758614      4.498701
  H      -7.182258      8.391805      5.664109
  H      -5.259469      7.795494      6.612718
  H      -3.295686      5.399212      5.486086
  H      -3.992546      4.708637      6.957954
  H      -7.296967      3.802074      3.762813
  H     -10.014600      6.026280      3.171288
  H     -11.895589      6.000712      5.234256
  H     -12.607081      5.212317      6.691894
  H     -12.856775      6.954449      6.374985
  H      -8.756174      6.996601      8.460309
  H      -5.870830      5.001509      9.052472
  H      -6.779007      1.630166      6.473432
  H      -6.654842      1.013844      8.124983
  H      -8.575534      2.438539      6.536673
  H     -11.281484      4.288018      5.621051
  N      -3.032821      2.092231      3.184522
  H      -3.744568      2.643207      2.696405
  H      -2.815798      1.281087      2.596081
  H      -2.198223      2.680207      3.234881
  N      -5.667269      0.710114      4.447668
  N      -6.722928      0.432856      4.198705
98
Coordinates from ORCA-job orca E -6771.334707369266
  N      -3.187038     -0.352813      4.819287
  Mo     -3.903766      1.539774      5.344084
  N      -4.818820      1.268592      7.101640
  C      -4.066316      0.922725      8.303217
  C      -2.769229      0.274931      7.873871
  N      -2.185573      1.086074      6.766186
  C      -1.181363      0.322231      5.993626
  C      -1.888783     -0.808079      5.294017
  C      -1.571273      2.334497      7.302988
  C      -1.652249      3.366808      6.197794
  N      -3.006686      3.305420      5.699733
  H      -1.237979     -1.181960      4.477387
  H      -2.006882     -1.673114      5.979567
  H      -0.737744      1.014039      5.264652
  H      -0.378469     -0.045717      6.656737
  H      -1.406208      4.369236      6.582912
  H      -0.917270      3.143997      5.399778
  H      -2.178374      2.673021      8.151239
  H      -0.547635      2.121854      7.655410
  H      -4.641302      0.213436      8.928092
  H      -3.890052      1.814854      8.928185
  H      -2.968498     -0.729525      7.485016
  H      -2.045995      0.198389      8.703126
  C       0.003409      0.944764     -1.673418
  C      -1.498186      0.809545     -1.618841
  O      -2.184715      1.211111     -2.558820
  C      -2.171119      0.191165     -0.427312
  C      -3.566757      0.070615     -0.496957
  C      -4.329696     -0.483363      0.531432
  O      -5.659531     -0.606136      0.368656
  C      -3.684135     -0.879232      1.742974
  C      -4.495632     -1.364508      2.855118
  O      -5.686698     -1.711931      2.659593
  C      -3.950039     -1.479882      4.281613
  C      -2.276978     -0.786798      1.798266
  C      -1.522286     -0.285990      0.744718
  O      -0.151385     -0.233691      0.834431
  C      -9.519436      9.224604      4.875147
  C      -9.475558      7.852348      4.258246
  O     -10.467486      7.458270      3.577685
  C      -8.329627      6.988917      4.465890
  C      -7.202466      7.392485      5.222124
  C      -6.131280      6.550144      5.445465
  O      -5.048336      6.940910      6.194981
  C      -6.137360      5.218565      4.923757
  C      -5.106911      4.266315      5.199055
  O      -5.268303      3.034709      4.824743
  C      -3.803286      4.502362      5.881607
  C      -7.259831      4.815491      4.157892
  C      -8.329345      5.665529      3.915707
  O      -9.374894      5.225454      3.187529
  C     -12.137710      6.131481      6.305312
  C     -10.895926      6.505695      7.087946
  O     -10.818312      7.639746      7.572325
  C      -9.782404      5.531939      7.277023
  C      -8.701238      5.986987      8.053710
  C      -7.577759      5.212086      8.303319
  O      -6.571105      5.733281      9.039053
  C      -7.498267      3.890085      7.755488
  C      -6.288619      3.108938      7.958034
  O      -5.323683      3.574715      8.623763
  C      -6.177425      1.690404      7.381288
  C      -8.587801      3.429232      6.989150
  C      -9.707162      4.214025      6.740046
  O     -10.668317      3.617776      5.968001
  H       0.373787      1.548190     -0.832244
  H       0.275348      1.415011     -2.624869
  H       0.488914     -0.037305     -1.581452
  H      -4.063122      0.414081     -1.405204
  H      -5.971938     -1.105701      1.193054
  H      -4.825245     -1.727445      4.906181
  H      -3.313711     -2.386039      4.296070
  H      -1.754962     -1.139960      2.688207
  H       0.111197     -0.653759      1.673525
  H      -9.599104      9.137500      5.970835
  H      -8.614166      9.805253      4.646993
  H     -10.400566      9.756248      4.499544
  H      -7.183607      8.390287      5.665517
  H      -5.260858      7.794028      6.614699
  H      -3.294458      5.399346      5.485744
  H      -3.992304      4.708325      6.956901
  H      -7.294506      3.802371      3.759639
  H     -10.014226      6.024601      3.170857
  H     -11.895079      6.002368      5.234741
  H     -12.606928      5.213335      6.691997
  H     -12.856477      6.955525      6.375771
  H      -8.754016      6.997835      8.458098
  H      -5.866464      5.004123      9.044039
  H      -6.778726      1.631058      6.469397
  H      -6.656350      1.014676      8.121042
  H      -8.575954      2.439242      6.535487
  H     -11.284974      4.288291      5.625528
  N      -3.030298      2.091092      3.183528
  H      -3.736676      2.650812      2.697594
  H      -2.821613      1.280057      2.592002
  H      -2.190087      2.670690      3.236598
  N      -5.665248      0.711006      4.443407
  N      -6.720633      0.434596      4.192441
98
Coordinates from ORCA-job orca E -6771.334709160804
  N      -3.187071     -0.352679      4.818741
  Mo     -3.903839      1.540231      5.342029
  N      -4.818501      1.271005      7.100157
  C      -4.066431      0.925016      8.301954
  C      -2.769458      0.276815      7.872841
  N      -2.185784      1.087303      6.764675
  C      -1.181394      0.323002      5.992711
  C      -1.888693     -0.807632      5.293439
  C      -1.571471      2.336126      7.300639
  C      -1.651559      3.367257      6.194266
  N      -3.005868      3.306009      5.695559
  H      -1.237883     -1.181701      4.476914
  H      -2.006728     -1.672400      5.979345
  H      -0.737494      1.014397      5.263515
  H      -0.378745     -0.044651      6.656265
  H      -1.405130      4.370005      6.578235
  H      -0.916494      3.142995      5.396777
  H      -2.178911      2.675619      8.148243
  H      -0.548076      2.123578      7.653831
  H      -4.641799      0.215837      8.926608
  H      -3.890128      1.817048      8.927041
  H      -2.968870     -0.727830      7.484545
  H      -2.046168      0.200610      8.702086
  C       0.006626      0.940443     -1.673231
  C      -1.495071      0.806343     -1.618787
  O      -2.181161      1.207949     -2.559073
  C      -2.168594      0.188236     -0.427481
  C      -3.564172      0.067504     -0.497861
  C      -4.327688     -0.485909      0.530400
  O      -5.657437     -0.608885      0.366895
  C      -3.682780     -0.880921      1.742528
  C      -4.494859     -1.365360      2.854648
  O      -5.685957     -1.712427      2.658993
  C      -3.949942     -1.479975      4.281443
  C      -2.275668     -0.788514      1.798581
  C      -1.520372     -0.288264      0.745170
  O      -0.149564     -0.235718      0.835771
  C      -9.518871      9.225724      4.879783
  C      -9.475688      7.853855      4.261895
  O     -10.468293      7.460324      3.582039
  C      -8.329642      6.990199      4.468037
  C      -7.202168      7.393062      5.224164
  C      -6.130951      6.550472      5.446373
  O      -5.047783      6.940442      6.195993
  C      -6.137325      5.219381      4.923555
  C      -5.106826      4.266803      5.197737
  O      -5.268472      3.035508      4.822622
  C      -3.802931      4.502397      5.879870
  C      -7.260031      4.817023      4.157712
  C      -8.329597      5.667321      3.916593
  O      -9.375156      5.227965      3.188042
  C     -12.139723      6.131740      6.306050
  C     -10.898615      6.505177      7.090185
  O     -10.820871      7.639314      7.574337
  C      -9.785032      5.531486      7.278932
  C      -8.704397      5.986188      8.056592
  C      -7.580662      5.211617      8.305818
  O      -6.574818      5.732150      9.043191
  C      -7.500077      3.890428      7.756239
  C      -6.289541      3.110333      7.957438
  O      -5.324475      3.576785      8.622537
  C      -6.177361      1.692441      7.379261
  C      -8.589249      3.429623      6.989342
  C      -9.709014      4.214061      6.740724
  O     -10.669160      3.618308      5.967172
  H       0.377143      1.544439     -0.832526
  H       0.279068      1.409765     -2.624996
  H       0.491598     -0.041797     -1.580284
  H      -4.060085      0.410456     -1.406555
  H      -5.970353     -1.108191      1.191163
  H      -4.825459     -1.726971      4.905780
  H      -3.313800     -2.386234      4.297038
  H      -1.754197     -1.140785      2.689209
  H       0.112451     -0.655230      1.675328
  H      -9.597319      9.137918      5.975514
  H      -8.613850      9.806513      4.651006
  H     -10.400406      9.757631      4.505511
  H      -7.183094      8.390441      5.668495
  H      -5.260439      7.792768      6.617242
  H      -3.294710      5.400216      5.485186
  H      -3.991558      4.706428      6.955599
  H      -7.294762      3.804271      3.758526
  H     -10.014466      6.027093      3.172064
  H     -11.895682      5.999692      5.236182
  H     -12.611605      5.215554      6.694298
  H     -12.857115      6.957222      6.373629
  H      -8.757945      6.996479      8.462279
  H      -5.870322      5.002882      9.048660
  H      -6.777891      1.633993      6.466798
  H      -6.656744      1.015824      8.117917
  H      -8.576639      2.440190      6.534494
  H     -11.288093      4.288436      5.628038
  N      -3.031514      2.090469      3.180641
  H      -3.738248      2.647738      2.692433
  H      -2.818681      1.279776      2.590200
  H      -2.193489      2.672841      3.236742
  N      -5.665341      0.711477      4.442148
  N      -6.720734      0.434679      4.191544
98
Coordinates from ORCA-job orca E -6771.334710274168
  N      -3.188097     -0.353527      4.817670
  Mo     -3.904429      1.540051      5.338831
  N      -4.818752      1.274563      7.097839
  C      -4.067160      0.929123      8.300081
  C      -2.770675      0.279492      7.871606
  N      -2.186647      1.088195      6.762278
  C      -1.182430      0.322306      5.991504
  C      -1.890221     -0.808802      5.293477
  C      -1.571851      2.337641      7.296410
  C      -1.650874      3.366790      6.188077
  N      -3.005202      3.305990      5.689140
  H      -1.239483     -1.184508      4.477651
  H      -2.009214     -1.672509      5.980579
  H      -0.738048      1.012477      5.261441
  H      -0.380175     -0.044900      6.655756
  H      -1.403364      4.370047      6.569957
  H      -0.916085      3.139944      5.391099
  H      -2.179504      2.678836      8.143156
  H      -0.548739      2.125107      7.650436
  H      -4.643219      0.220940      8.925225
  H      -3.890196      1.821505      8.924450
  H      -2.970816     -0.725541      7.484676
  H      -2.047274      0.203882      8.700810
  C       0.014700      0.933760     -1.671818
  C      -1.487208      0.801757     -1.618525
  O      -2.172114      1.205897     -2.558586
  C      -2.162555      0.184613     -0.427756
  C      -3.558118      0.064701     -0.499800
  C      -4.323311     -0.487250      0.527993
  O      -5.653058     -0.608751      0.363358
  C      -3.680128     -0.881975      1.741049
  C      -4.493916     -1.365582      2.852271
  O      -5.685102     -1.711441      2.655378
  C      -3.950572     -1.480716      4.279578
  C      -2.273048     -0.790322      1.798956
  C      -1.516093     -0.291218      0.746152
  O      -0.145421     -0.239124      0.838624
  C      -9.520110      9.225143      4.887000
  C      -9.477530      7.853792      4.267852
  O     -10.470963      7.460620      3.589041
  C      -8.331133      6.990126      4.471890
  C      -7.203118      7.392245      5.227574
  C      -6.131572      6.549563      5.447792
  O      -5.047980      6.938656      6.197267
  C      -6.138133      5.219201      4.923221
  C      -5.107217      4.266449      5.195427
  O      -5.268984      3.035555      4.819047
  C      -3.802820      4.501623      5.876740
  C      -7.261396      4.817566      4.157878
  C      -8.331352      5.667969      3.918765
  O      -9.377304      5.229434      3.190327
  C     -12.142980      6.133250      6.309918
  C     -10.901315      6.506872      7.093141
  O     -10.824858      7.640017      7.579835
  C      -9.787657      5.533269      7.281432
  C      -8.706641      5.988226      8.058439
  C      -7.582252      5.214264      8.306342
  O      -6.575900      5.735204      9.042798
  C      -7.501379      3.893291      7.756219
  C      -6.289992      3.114056      7.955575
  O      -5.324553      3.580818      8.619983
  C      -6.177600      1.696645      7.376113
  C      -8.591209      3.431909      6.990569
  C      -9.711689      4.215790      6.743247
  O     -10.672388      3.619501      5.970887
  H       0.385159      1.538029     -0.831274
  H       0.288595      1.402104     -2.623648
  H       0.498477     -0.048948     -1.577629
  H      -4.052731      0.407510     -1.409262
  H      -5.967551     -1.105720      1.188362
  H      -4.826682     -1.727832      4.903030
  H      -3.314464     -2.386960      4.295778
  H      -1.753012     -1.141745      2.690789
  H       0.115196     -0.657653      1.679112
  H      -9.596770      9.136459      5.982800
  H      -8.615618      9.806354      4.657206
  H     -10.402388      9.757119      4.514589
  H      -7.183865      8.389016      5.673246
  H      -5.260932      7.789776      6.620788
  H      -3.295525      5.400491      5.483325
  H      -3.990691      4.703228      6.953055
  H      -7.296177      3.805320      3.757399
  H     -10.016856      6.028333      3.175968
  H     -11.899577      5.999660      5.240121
  H     -12.615475      5.218011      6.699826
  H     -12.859932      6.959159      6.376915
  H      -8.760296      6.998421      8.464354
  H      -5.870762      5.006532      9.046975
  H      -6.777138      1.639640      6.462902
  H      -6.658218      1.019479      8.113486
  H      -8.578648      2.442458      6.535756
  H     -11.294552      4.288722      5.635862
  N      -3.033149      2.088412      3.176433
  H      -3.742447      2.638760      2.684138
  H      -2.811268      1.277982      2.589008
  H      -2.200283      2.677826      3.235141
  N      -5.666317      0.710855      4.440693
  N      -6.721821      0.433269      4.191366
98
Coordinates from ORCA-job orca E -6771.334710570674
  N      -3.187314     -0.352906      4.817441
  Mo     -3.904003      1.540450      5.338412
  N      -4.819198      1.274381      7.096798
  C      -4.068326      0.928186      8.299308
  C      -2.771386      0.279138      7.871262
  N      -2.187000      1.088480      6.762622
  C      -1.182221      0.323145      5.992064
  C      -1.889395     -0.807897      5.293321
  C      -1.572869      2.337838      7.297588
  C      -1.651034      3.367228      6.189439
  N      -3.004917      3.306459      5.689303
  H      -1.238265     -1.182974      4.477514
  H      -2.008277     -1.671958      5.979981
  H      -0.737661      1.013679      5.262474
  H      -0.380181     -0.044109      6.656561
  H      -1.404004      4.370427      6.571810
  H      -0.915477      3.140778      5.393070
  H      -2.181284      2.678765      8.143910
  H      -0.550030      2.125343      7.652461
  H      -4.644665      0.219444      8.923554
  H      -3.891965      1.820169      8.924402
  H      -2.971027     -0.725775      7.483765
  H      -2.048412      0.203364      8.700817
  C       0.014206      0.933000     -1.672832
  C      -1.487699      0.801198     -1.619074
  O      -2.172785      1.204199     -2.559486
  C      -2.162703      0.183896     -0.428167
  C      -3.558233      0.063310     -0.500177
  C      -4.323092     -0.488892      0.527703
  O      -5.652721     -0.611563      0.362866
  C      -3.679689     -0.882911      1.740917
  C      -4.493249     -1.366234      2.852505
  O      -5.684327     -1.712500      2.655820
  C      -3.949818     -1.480368      4.279929
  C      -2.272672     -0.790673      1.798693
  C      -1.515979     -0.291525      0.745726
  O      -0.145304     -0.238997      0.838005
  C      -9.520709      9.224807      4.886958
  C      -9.477713      7.853588      4.267558
  O     -10.470695      7.460555      3.587982
  C      -8.331261      6.990056      4.471791
  C      -7.203640      7.392089      5.228106
  C      -6.131984      6.549555      5.448380
  O      -5.048741      6.938620      6.198373
  C      -6.138041      5.219410      4.923204
  C      -5.106983      4.266777      5.195329
  O      -5.268352      3.036011      4.818346
  C      -3.802767      4.501930      5.876959
  C      -7.260930      4.817844      4.157275
  C      -8.330984      5.668115      3.918131
  O      -9.376557      5.229691      3.189098
  C     -12.142606      6.134262      6.310659
  C     -10.901540      6.507156      7.095176
  O     -10.824720      7.640391      7.581617
  C      -9.787784      5.533561      7.282813
  C      -8.706445      5.988316      8.059505
  C      -7.581939      5.214284      8.306674
  O      -6.575258      5.735063      9.042800
  C      -7.501344      3.893433      7.756198
  C      -6.289977      3.114027      7.954833
  O      -5.324076      3.580531      8.618774
  C      -6.177993      1.696853      7.374705
  C      -8.591512      3.432274      6.990903
  C      -9.712072      4.216239      6.744264
  O     -10.673252      3.620091      5.972368
  H       0.385001      1.537673     -0.832734
  H       0.287936      1.400664     -2.625041
  H       0.497791     -0.049766     -1.578169
  H      -4.052944      0.405644     -1.409759
  H      -5.966852     -1.109066      1.187656
  H      -4.826089     -1.726850      4.903418
  H      -3.313880     -2.386714      4.296875
  H      -1.752473     -1.141669      2.690587
  H       0.115594     -0.657140      1.678594
  H      -9.597838      9.136016      5.982708
  H      -8.616170      9.806139      4.657626
  H     -10.402875      9.756759      4.514241
  H      -7.184781      8.388690      5.674176
  H      -5.262233      7.789288      6.622534
  H      -3.295486      5.400914      5.483763
  H      -3.990803      4.703360      6.953279
  H      -7.295342      3.805783      3.756297
  H     -10.016312      6.028438      3.174908
  H     -11.898262      6.001100      5.241019
  H     -12.615685      5.218978      6.699748
  H     -12.859378      6.960347      6.377415
  H      -8.759961      6.998402      8.465701
  H      -5.870050      5.006448      9.046318
  H      -6.777246      1.640569      6.461253
  H      -6.659196      1.019514      8.111534
  H      -8.579198      2.442861      6.535980
  H     -11.295871      4.289335      5.638229
  N      -3.031968      2.089118      3.176423
  H      -3.740573      2.640880      2.684736
  H      -2.811115      1.278819      2.588411
  H      -2.198181      2.677252      3.235231
  N      -5.665726      0.711517      4.438918
  N      -6.721127      0.434149      4.188993
