95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.916623447254
  N      -3.622057     -3.554350      2.142430
  C      -3.158072     -4.433726      1.093194
  C      -2.646735     -5.740090      1.703975
  N      -3.507972     -6.151642      2.806710
  C      -4.737820     -6.772000      2.327325
  C      -5.845877     -6.622469      3.373314
  N      -5.814667     -5.281339      3.914478
  Mo     -4.055154     -4.417486      3.844382
  N      -2.518494     -4.901013      4.976910
  C      -1.884354     -6.158792      4.649256
  C      -2.803454     -6.999773      3.758894
  H      -1.658396     -6.757426      5.544607
  H      -0.919141     -5.993185      4.130980
  H      -3.555619     -7.463521      4.400166
  H      -2.235157     -7.794719      3.250031
  H      -6.803153     -6.850892      2.882593
  H      -5.710722     -7.377635      4.169950
  H      -5.049283     -6.225074      1.433303
  H      -4.577821     -7.829129      2.062685
  H      -2.333179     -3.991629      0.516502
  H      -3.969814     -4.650582      0.371447
  H      -1.655991     -5.547952      2.119496
  H      -2.565214     -6.530113      0.941020
  C      -3.907940     -1.792817      0.371384
  C      -3.610476     -2.154093      1.834242
  C      -2.289487     -1.447572      2.307366
  C      -1.050790     -2.072425      1.762517
  C      -0.472962     -3.145841      2.437352
  C       0.657527     -3.765345      1.942393
  C       1.247236     -3.325423      0.760686
  C       2.481670     -3.978345      0.238659
  Cl      3.954000     -3.184506      0.943253
  C       0.682649     -2.242229      0.094839
  C      -0.450859     -1.625069      0.589182
  C      -7.896559     -5.643932      5.253335
  C      -7.091681     -4.753703      4.292569
  C      -7.956390     -4.394301      3.038038
  C      -8.999846     -3.377801      3.359035
  C     -10.309135     -3.744499      3.654081
  C     -11.255723     -2.793784      3.985926
  C     -10.920213     -1.444772      4.029611
  C     -11.938930     -0.420266      4.398420
  Cl    -11.974012     -0.200223      6.198451
  C      -9.610734     -1.072802      3.741371
  C      -8.668787     -2.026206      3.409474
  C      -0.534106     -4.451802      6.457582
  C      -2.027183     -4.246880      6.156398
  C      -2.873771     -4.594922      7.436968
  C      -3.117709     -6.056576      7.591043
  C      -2.315350     -6.861926      8.393374
  C      -2.544964     -8.221698      8.484048
  C      -3.594021     -8.809628      7.784367
  C      -3.826119    -10.280343      7.854237
  Cl     -2.940848    -11.104217      6.500885
  C      -4.402568     -8.004379      6.987675
  C      -4.170125     -6.646121      6.892638
  H      -4.813714     -2.297594      0.041432
  H      -4.063025     -0.719418      0.283268
  H      -3.091982     -2.076859     -0.287715
  H      -4.409041     -1.697675      2.438964
  H      -2.344877     -0.395249      2.023511
  H      -2.266828     -1.527452      3.397044
  H      -0.938878     -3.493115      3.350967
  H       1.099330     -4.597064      2.474604
  H       2.580985     -3.871606     -0.840413
  H       2.549050     -5.025872      0.528360
  H       1.139344     -1.881370     -0.816214
  H      -0.871677     -0.781903      0.059595
  H      -8.788069     -5.116650      5.585737
  H      -8.201466     -6.570698      4.772271
  H      -7.293107     -5.889471      6.125201
  H      -6.889368     -3.808386      4.814506
  H      -7.263264     -3.997947      2.290295
  H      -8.421122     -5.299598      2.644993
  H     -10.592873     -4.786649      3.615831
  H     -12.268499     -3.098034      4.209905
  H     -11.706069      0.560596      3.987252
  H     -12.947442     -0.722808      4.120890
  H      -9.335927     -0.027983      3.771746
  H      -7.658810     -1.724663      3.168201
  H      -0.225964     -3.776099      7.252987
  H       0.063078     -4.230910      5.575265
  H      -0.324846     -5.470915      6.772426
  H      -2.170948     -3.165657      5.998849
  H      -3.838398     -4.093888      7.329558
  H      -2.358715     -4.192829      8.310578
  H      -1.501202     -6.420503      8.951254
  H      -1.908338     -8.835919      9.105652
  H      -4.874279    -10.542481      7.718836
  H      -3.435532    -10.720020      8.770470
  H      -5.222171     -8.455148      6.444436
  H      -4.788136     -6.021517      6.256311
  N      -4.597230     -2.642888      4.890258
  H      -5.504504     -2.166867      4.836086
  H      -3.995806     -2.117649      5.534532
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.940267696112
  N      -3.609994     -3.555844      2.124967
  C      -3.133458     -4.439220      1.061918
  C      -2.618631     -5.741058      1.666426
  N      -3.505966     -6.164624      2.771586
  C      -4.747992     -6.789052      2.264153
  C      -5.855431     -6.646413      3.303842
  N      -5.822727     -5.295850      3.865131
  Mo     -4.071151     -4.404999      3.829371
  N      -2.547360     -4.924324      4.970686
  C      -1.895901     -6.189492      4.634644
  C      -2.801980     -7.031219      3.740571
  H      -1.674927     -6.790341      5.529945
  H      -0.925985     -6.012217      4.129794
  H      -3.559200     -7.507966      4.376921
  H      -2.229738     -7.821724      3.228021
  H      -6.813395     -6.866216      2.807811
  H      -5.731276     -7.408532      4.095982
  H      -5.049489     -6.233935      1.366403
  H      -4.582484     -7.844157      1.991026
  H      -2.305401     -3.989639      0.494520
  H      -3.939505     -4.649853      0.332598
  H      -1.624225     -5.549954      2.090162
  H      -2.530433     -6.531184      0.903117
  C      -3.906821     -1.794379      0.359159
  C      -3.601358     -2.131096      1.825186
  C      -2.285172     -1.418493      2.301533
  C      -1.028101     -2.031589      1.758547
  C      -0.416910     -3.091387      2.444013
  C       0.719691     -3.708465      1.937148
  C       1.286335     -3.277858      0.733394
  C       2.518458     -3.932284      0.200786
  Cl      4.012224     -3.128937      0.865472
  C       0.696213     -2.204092      0.058923
  C      -0.444387     -1.589296      0.565673
  C      -7.905987     -5.660895      5.210997
  C      -7.112253     -4.756867      4.256089
  C      -7.967043     -4.373758      3.001947
  C      -9.013109     -3.352440      3.335443
  C     -10.333733     -3.718748      3.618078
  C     -11.281776     -2.762333      3.965875
  C     -10.935951     -1.409479      4.038953
  C     -11.950921     -0.383383      4.427170
  Cl    -11.997853     -0.185550      6.237292
  C      -9.616888     -1.037350      3.758512
  C      -8.672743     -1.995599      3.410752
  C      -0.562505     -4.476976      6.438627
  C      -2.060300     -4.265877      6.173854
  C      -2.885020     -4.613612      7.475208
  C      -3.132832     -6.080467      7.669606
  C      -2.272249     -6.883982      8.426284
  C      -2.488725     -8.254218      8.536910
  C      -3.586837     -8.853289      7.911574
  C      -3.799812    -10.329047      7.983273
  Cl     -3.022688    -11.135034      6.543965
  C      -4.466858     -8.049104      7.181824
  C      -4.243866     -6.683733      7.062091
  H      -4.818123     -2.309735      0.030263
  H      -4.069255     -0.715490      0.264248
  H      -3.085600     -2.078584     -0.308596
  H      -4.403097     -1.676410      2.427620
  H      -2.356533     -0.362714      2.010099
  H      -2.264584     -1.483746      3.398422
  H      -0.860546     -3.433270      3.379404
  H       1.185610     -4.532710      2.479715
  H       2.596976     -3.845072     -0.886895
  H       2.588918     -4.981105      0.505534
  H       1.138175     -1.847978     -0.872127
  H      -0.889058     -0.753105      0.025409
  H      -8.803753     -5.135409      5.553257
  H      -8.215044     -6.590404      4.717295
  H      -7.297711     -5.917006      6.087449
  H      -6.909960     -3.817933      4.791804
  H      -7.268470     -3.966473      2.256434
  H      -8.435149     -5.276617      2.587166
  H     -10.625863     -4.767758      3.558042
  H     -12.306251     -3.066953      4.181811
  H     -11.710816      0.606935      4.029125
  H     -12.964843     -0.674229      4.136904
  H      -9.334141      0.014618      3.809300
  H      -7.650816     -1.690691      3.176489
  H      -0.240562     -3.801839      7.238503
  H       0.027409     -4.248879      5.542397
  H      -0.344457     -5.505683      6.747171
  H      -2.201752     -3.182262      6.023793
  H      -3.854040     -4.100689      7.404544
  H      -2.330593     -4.201501      8.327482
  H      -1.412599     -6.433374      8.923259
  H      -1.797610     -8.869407      9.113789
  H      -4.858532    -10.600405      7.932744
  H      -3.332506    -10.777387      8.864742
  H      -5.332976     -8.508121      6.702177
  H      -4.924650     -6.064348      6.478495
  N      -4.608976     -2.690153      4.859733
  H      -5.513787     -2.213738      4.798510
  H      -4.014681     -2.172685      5.513511
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.949911754798
  N      -3.599877     -3.544756      2.113175
  C      -3.115736     -4.447696      1.038689
  C      -2.598312     -5.745760      1.648918
  N      -3.502990     -6.165728      2.772869
  C      -4.762093     -6.807147      2.256865
  C      -5.863797     -6.657136      3.300957
  N      -5.824291     -5.284547      3.866908
  Mo     -4.082847     -4.346353      3.847132
  N      -2.554545     -4.907571      4.983716
  C      -1.888656     -6.191888      4.651455
  C      -2.790246     -7.042620      3.762047
  H      -1.672738     -6.784631      5.553562
  H      -0.916091     -6.009265      4.156313
  H      -3.552478     -7.517783      4.397964
  H      -2.221048     -7.836133      3.250951
  H      -6.827356     -6.874774      2.813242
  H      -5.742199     -7.411994      4.100123
  H      -5.058681     -6.256988      1.351795
  H      -4.591371     -7.862729      1.988690
  H      -2.287251     -3.997418      0.471662
  H      -3.922057     -4.654837      0.310554
  H      -1.601636     -5.555264      2.074760
  H      -2.510309     -6.544956      0.894882
  C      -3.893880     -1.807472      0.320084
  C      -3.583424     -2.099769      1.792170
  C      -2.268695     -1.391998      2.262735
  C      -1.002954     -2.017141      1.736384
  C      -0.384213     -3.066574      2.443121
  C       0.758910     -3.693502      1.946330
  C       1.326355     -3.283075      0.729838
  C       2.561304     -3.946404      0.210280
  Cl      4.064783     -3.135475      0.855671
  C       0.730723     -2.219819      0.033103
  C      -0.416600     -1.595244      0.530796
  C      -7.905477     -5.657274      5.225780
  C      -7.133785     -4.742883      4.267642
  C      -7.983159     -4.361617      3.013442
  C      -9.039823     -3.343938      3.350385
  C     -10.364286     -3.719505      3.629943
  C     -11.321120     -2.764581      3.983330
  C     -10.979898     -1.405662      4.065090
  C     -11.999741     -0.384691      4.459195
  Cl    -12.055910     -0.186569      6.274672
  C      -9.657659     -1.024170      3.785804
  C      -8.704141     -1.980231      3.432489
  C      -0.564627     -4.466629      6.454726
  C      -2.063116     -4.247553      6.208605
  C      -2.895222     -4.608258      7.494208
  C      -3.145655     -6.082874      7.674445
  C      -2.279386     -6.894093      8.427343
  C      -2.491382     -8.272693      8.527742
  C      -3.589381     -8.875155      7.894578
  C      -3.796551    -10.354387      7.958124
  Cl     -3.017065    -11.169087      6.516115
  C      -4.476401     -8.065555      7.168013
  C      -4.257499     -6.692164      7.060282
  H      -4.811741     -2.328546      0.002928
  H      -4.053575     -0.726247      0.199454
  H      -3.074467     -2.110010     -0.349949
  H      -4.382905     -1.630389      2.385184
  H      -2.339681     -0.337819      1.951604
  H      -2.253621     -1.431775      3.364319
  H      -0.823211     -3.395027      3.390355
  H       1.229138     -4.508453      2.508771
  H       2.638531     -3.882661     -0.881900
  H       2.629488     -4.992407      0.534910
  H       1.173964     -1.878234     -0.908309
  H      -0.865353     -0.766593     -0.027131
  H      -8.811793     -5.141324      5.574334
  H      -8.209057     -6.594445      4.731881
  H      -7.290223     -5.909119      6.104364
  H      -6.939957     -3.803273      4.805324
  H      -7.287121     -3.945637      2.265919
  H      -8.445423     -5.268675      2.590086
  H     -10.652309     -4.774463      3.563442
  H     -12.349050     -3.076059      4.197486
  H     -11.763610      0.610301      4.062661
  H     -13.014703     -0.677545      4.164249
  H      -9.378928      0.033720      3.842316
  H      -7.678939     -1.665665      3.199593
  H      -0.236391     -3.798493      7.263712
  H       0.026331     -4.228972      5.555485
  H      -0.342636     -5.502622      6.752426
  H      -2.200713     -3.162006      6.069654
  H      -3.865070     -4.088966      7.428318
  H      -2.339865     -4.202037      8.353645
  H      -1.419218     -6.441974      8.932530
  H      -1.795793     -8.891509      9.104296
  H      -4.857065    -10.629946      7.908363
  H      -3.329397    -10.805382      8.841665
  H      -5.345621     -8.524562      6.682911
  H      -4.948514     -6.073208      6.481626
  N      -4.600993     -2.690545      4.842006
  H      -5.505127     -2.212327      4.779028
  H      -4.006472     -2.172833      5.495525
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.955313770673
  N      -3.573867     -3.544279      2.079666
  C      -3.074539     -4.462583      1.033262
  C      -2.571637     -5.741782      1.677363
  N      -3.507781     -6.141677      2.775246
  C      -4.754111     -6.774899      2.232759
  C      -5.863968     -6.620161      3.255962
  N      -5.826186     -5.252155      3.818135
  Mo     -4.103371     -4.284549      3.823706
  N      -2.606029     -4.870719      4.982527
  C      -1.936641     -6.152363      4.670551
  C      -2.830184     -7.007930      3.789753
  H      -1.735774     -6.727817      5.586509
  H      -0.959299     -5.968916      4.188988
  H      -3.612709     -7.463608      4.413032
  H      -2.262750     -7.813135      3.296820
  H      -6.826198     -6.828076      2.762766
  H      -5.757958     -7.367585      4.062508
  H      -5.022102     -6.226390      1.318749
  H      -4.575474     -7.830608      1.973723
  H      -2.234728     -4.015552      0.481474
  H      -3.867850     -4.674231      0.294568
  H      -1.589870     -5.550370      2.132805
  H      -2.467123     -6.556796      0.943643
  C      -3.841167     -1.832322      0.267430
  C      -3.543131     -2.099806      1.744242
  C      -2.228669     -1.413071      2.224188
  C      -0.961474     -2.056225      1.724423
  C      -0.348593     -3.086080      2.462405
  C       0.794034     -3.730594      1.988050
  C       1.366311     -3.357929      0.761438
  C       2.602217     -4.036345      0.265014
  Cl      4.107588     -3.213215      0.892369
  C       0.774033     -2.315905      0.031637
  C      -0.371636     -1.673272      0.508193
  C      -7.875281     -5.654617      5.205992
  C      -7.133082     -4.720043      4.248582
  C      -7.995062     -4.328842      3.012027
  C      -9.061309     -3.329905      3.376862
  C     -10.378145     -3.725863      3.660585
  C     -11.340119     -2.789836      4.047412
  C     -11.011218     -1.430641      4.159914
  C     -12.034543     -0.430852      4.592919
  Cl    -12.064945     -0.268432      6.414005
  C      -9.698120     -1.028094      3.869493
  C      -8.739306     -1.965212      3.483070
  C      -0.642564     -4.391788      6.469205
  C      -2.141915     -4.201764      6.216523
  C      -2.988232     -4.588314      7.476549
  C      -3.200089     -6.069061      7.651481
  C      -2.295839     -6.863963      8.375749
  C      -2.463308     -8.249311      8.458942
  C      -3.552987     -8.876447      7.836684
  C      -3.712691    -10.361246      7.883779
  Cl     -2.948728    -11.141530      6.412190
  C      -4.483575     -8.082525      7.147864
  C      -4.307895     -6.702144      7.057048
  H      -4.761379     -2.347574     -0.048740
  H      -3.989738     -0.751559      0.128542
  H      -3.021685     -2.149157     -0.394552
  H      -4.345388     -1.623314      2.326906
  H      -2.282153     -0.361471      1.900896
  H      -2.229975     -1.431679      3.326029
  H      -0.784560     -3.382051      3.421140
  H       1.262181     -4.524685      2.579281
  H       2.682838     -4.003446     -0.827847
  H       2.667959     -5.073505      0.615517
  H       1.221574     -2.001740     -0.916097
  H      -0.815257     -0.859493     -0.073307
  H      -8.784037     -5.155714      5.572535
  H      -8.176068     -6.589331      4.707149
  H      -7.247417     -5.908372      6.073924
  H      -6.932577     -3.787704      4.795819
  H      -7.315450     -3.891968      2.262357
  H      -8.450185     -5.232469      2.574921
  H     -10.655345     -4.781009      3.572274
  H     -12.361265     -3.116687      4.265877
  H     -11.817017      0.574315      4.213059
  H     -13.050735     -0.727426      4.307825
  H      -9.430532      0.030394      3.945204
  H      -7.722386     -1.633168      3.243398
  H      -0.334356     -3.720966      7.283914
  H      -0.048743     -4.137568      5.577342
  H      -0.398953     -5.422241      6.766238
  H      -2.299074     -3.119786      6.074190
  H      -3.968297     -4.091489      7.398732
  H      -2.460470     -4.169442      8.347295
  H      -1.442403     -6.393177      8.873166
  H      -1.739281     -8.853714      9.013491
  H      -4.764721    -10.668947      7.859957
  H      -3.209901    -10.809079      8.748584
  H      -5.352221     -8.557494      6.679883
  H      -5.038633     -6.096972      6.514419
  N      -4.616437     -2.658763      4.767724
  H      -5.515141     -2.173592      4.679782
  H      -4.029851     -2.136323      5.425171
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.957930828855
  N      -3.541607     -3.553129      2.038239
  C      -3.034940     -4.481546      1.018468
  C      -2.549545     -5.745023      1.693546
  N      -3.510246     -6.123532      2.764836
  C      -4.740635     -6.746171      2.201508
  C      -5.862158     -6.583620      3.202664
  N      -5.820291     -5.225188      3.761233
  Mo     -4.119613     -4.228678      3.788514
  N      -2.662449     -4.844794      4.971773
  C      -1.985443     -6.116816      4.677415
  C      -2.867759     -6.977154      3.798744
  H      -1.794586     -6.676853      5.604924
  H      -1.003485     -5.928006      4.208159
  H      -3.667188     -7.416756      4.409024
  H      -2.299148     -7.793885      3.324341
  H      -6.823979     -6.776581      2.702402
  H      -5.776094     -7.327781      4.014775
  H      -4.982419     -6.201274      1.279283
  H      -4.556815     -7.803703      1.951103
  H      -2.186080     -4.037576      0.477825
  H      -3.818460     -4.696807      0.270597
  H      -1.581308     -5.551905      2.172661
  H      -2.430167     -6.575253      0.977977
  C      -3.789925     -1.862687      0.208681
  C      -3.500668     -2.111249      1.688980
  C      -2.188400     -1.434816      2.175380
  C      -0.918443     -2.088940      1.704871
  C      -0.312358     -3.091924      2.478504
  C       0.831948     -3.750846      2.034377
  C       1.411220     -3.419901      0.800694
  C       2.649117     -4.112724      0.332575
  Cl      4.150153     -3.273026      0.945459
  C       0.823718     -2.404095      0.033971
  C      -0.322668     -1.746812      0.481367
  C      -7.843155     -5.651689      5.183916
  C      -7.120003     -4.702406      4.228641
  C      -8.000562     -4.297618      3.014314
  C      -9.074058     -3.319657      3.412214
  C     -10.380772     -3.736117      3.702700
  C     -11.344960     -2.821876      4.127374
  C     -11.028148     -1.464746      4.272129
  C     -12.052865     -0.488537      4.748734
  Cl    -12.046779     -0.367444      6.572843
  C      -9.726201     -1.041030      3.970092
  C      -8.765320     -1.956525      3.546066
  C      -0.727440     -4.326065      6.478660
  C      -2.227187     -4.167417      6.213188
  C      -3.089519     -4.570929      7.450071
  C      -3.264787     -6.053258      7.631204
  C      -2.333879     -6.826785      8.341547
  C      -2.461315     -8.214624      8.413126
  C      -3.535964     -8.866260      7.793181
  C      -3.650473    -10.353853      7.825521
  Cl     -2.889071    -11.096421      6.333835
  C      -4.497720     -8.092841      7.127618
  C      -4.360957     -6.709187      7.048205
  H      -4.711147     -2.374098     -0.104132
  H      -3.930909     -0.783734      0.053196
  H      -2.971378     -2.189505     -0.446805
  H      -4.307415     -1.632365      2.262448
  H      -2.226424     -0.385551      1.842158
  H      -2.205471     -1.432553      3.276344
  H      -0.753253     -3.356701      3.442534
  H       1.294878     -4.522228      2.655722
  H       2.736773     -4.111942     -0.759430
  H       2.713797     -5.139181      0.710816
  H       1.277379     -2.120427     -0.918557
  H      -0.760914     -0.952164     -0.126848
  H      -8.751464     -5.165245      5.565881
  H      -8.146004     -6.581424      4.680824
  H      -7.207867     -5.909395      6.042299
  H      -6.907326     -3.778954      4.785394
  H      -7.340040     -3.838354      2.262604
  H      -8.450733     -5.195047      2.562231
  H     -10.647852     -4.789819      3.590609
  H     -12.357961     -3.164432      4.351425
  H     -11.856179      0.527054      4.388198
  H     -13.070962     -0.789370      4.478552
  H      -9.469124      0.016565      4.067085
  H      -7.758468     -1.606615      3.298043
  H      -0.440336     -3.652674      7.298191
  H      -0.131686     -4.055562      5.595408
  H      -0.461701     -5.349169      6.775970
  H      -2.402285     -3.089872      6.062890
  H      -4.078174     -4.098583      7.348098
  H      -2.600026     -4.132612      8.333641
  H      -1.493582     -6.337010      8.839124
  H      -1.717535     -8.802101      8.956409
  H      -4.691992    -10.693320      7.815925
  H      -3.120436    -10.796331      8.675616
  H      -5.357935     -8.585476      6.666549
  H      -5.116257     -6.120418      6.523982
  N      -4.632572     -2.609615      4.689769
  H      -5.526548     -2.117216      4.578214
  H      -4.055685     -2.079959      5.352354
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.959001128132
  N      -3.512556     -3.560200      1.996163
  C      -2.993653     -4.499012      1.000464
  C      -2.527080     -5.751387      1.705898
  N      -3.510889     -6.109346      2.756056
  C      -4.729281     -6.726423      2.175454
  C      -5.870009     -6.549294      3.151827
  N      -5.822829     -5.195654      3.706652
  Mo     -4.135790     -4.184374      3.747747
  N      -2.720560     -4.810815      4.966993
  C      -2.030728     -6.076002      4.695317
  C      -2.898047     -6.947751      3.813206
  H      -1.846995     -6.622444      5.632428
  H      -1.043966     -5.883513      4.237167
  H      -3.711088     -7.374014      4.414112
  H      -2.324043     -7.775838      3.364132
  H      -6.826715     -6.729447      2.636760
  H      -5.808684     -7.292809      3.967512
  H      -4.950067     -6.190013      1.243386
  H      -4.545553     -7.787247      1.936773
  H      -2.135057     -4.061708      0.469334
  H      -3.764414     -4.721831      0.241080
  H      -1.570495     -5.551667      2.204139
  H      -2.390467     -6.594249      1.007266
  C      -3.733353     -1.888962      0.144957
  C      -3.459087     -2.122424      1.630478
  C      -2.146173     -1.454398      2.121617
  C      -0.878545     -2.130891      1.681726
  C      -0.296179     -3.120533      2.487120
  C       0.847447     -3.801003      2.077640
  C       1.448527     -3.505952      0.846306
  C       2.688384     -4.217944      0.414061
  Cl      4.183529     -3.375985      1.035476
  C       0.881378     -2.505985      0.045321
  C      -0.264103     -1.827366      0.458070
  C      -7.828856     -5.645122      5.155183
  C      -7.113844     -4.680865      4.209046
  C      -8.013058     -4.253257      3.016992
  C      -9.092873     -3.298491      3.451726
  C     -10.391146     -3.736285      3.743650
  C     -11.358567     -2.845689      4.206368
  C     -11.053601     -1.491302      4.388744
  C     -12.081221     -0.541078      4.908547
  Cl    -12.041914     -0.467948      6.733986
  C      -9.760871     -1.045470      4.082822
  C      -8.796940     -1.937555      3.620960
  C      -0.823068     -4.245315      6.505721
  C      -2.321644     -4.123602      6.215732
  C      -3.198461     -4.549841      7.430975
  C      -3.323602     -6.035730      7.612198
  C      -2.366882     -6.781007      8.317000
  C      -2.441960     -8.172154      8.369902
  C      -3.487659     -8.855724      7.735993
  C      -3.541717    -10.346335      7.741888
  Cl     -2.759744    -11.025775      6.232074
  C      -4.477201     -8.111427      7.080677
  C      -4.392040     -6.723687      7.019486
  H      -4.657879     -2.393078     -0.167422
  H      -3.860576     -0.811200     -0.027021
  H      -2.914185     -2.232031     -0.500265
  H      -4.268664     -1.634306      2.191205
  H      -2.163520     -0.408795      1.775352
  H      -2.179108     -1.432237      3.221743
  H      -0.756373     -3.359348      3.448262
  H       1.292149     -4.560621      2.725097
  H       2.794666     -4.240169     -0.675764
  H       2.740633     -5.236859      0.812950
  H       1.351980     -2.250175     -0.906179
  H      -0.684504     -1.043492     -0.175051
  H      -8.735269     -5.166727      5.550169
  H      -8.135651     -6.566943      4.641646
  H      -7.190312     -5.914154      6.006290
  H      -6.888314     -3.769128      4.779088
  H      -7.367774     -3.767266      2.269343
  H      -8.458874     -5.141729      2.544434
  H     -10.648885     -4.788218      3.603128
  H     -12.364883     -3.204910      4.431454
  H     -11.904301      0.485878      4.571751
  H     -13.100294     -0.847320      4.649744
  H      -9.513539      0.010936      4.207002
  H      -7.798239     -1.569244      3.369893
  H      -0.565748     -3.571607      7.334346
  H      -0.221722     -3.952128      5.634631
  H      -0.533572     -5.262084      6.800266
  H      -2.519476     -3.051053      6.060387
  H      -4.199534     -4.113458      7.298228
  H      -2.755353     -4.089248      8.327718
  H      -1.548923     -6.266439      8.825120
  H      -1.678618     -8.737881      8.907880
  H      -4.568017    -10.728336      7.730849
  H      -2.988715    -10.783028      8.579845
  H      -5.315736     -8.629750      6.609516
  H      -5.164807     -6.156527      6.498535
  N      -4.659921     -2.542872      4.611957
  H      -5.549886     -2.048408      4.476702
  H      -4.090913     -1.995645      5.267638
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.959754848845
  N      -3.479340     -3.572572      1.929373
  C      -2.956385     -4.521908      0.949264
  C      -2.515195     -5.771364      1.676868
  N      -3.518730     -6.105370      2.713029
  C      -4.733591     -6.712059      2.121544
  C      -5.890880     -6.515028      3.077775
  N      -5.828642     -5.165520      3.633475
  Mo     -4.148719     -4.149752      3.679721
  N      -2.781640     -4.793043      4.936329
  C      -2.078666     -6.053702      4.680990
  C      -2.932935     -6.933640      3.790696
  H      -1.896881     -6.592463      5.622446
  H      -1.089293     -5.856605      4.229943
  H      -3.758020     -7.347168      4.382974
  H      -2.356020     -7.772747      3.365785
  H      -6.842677     -6.676842      2.547044
  H      -5.856936     -7.261263      3.893349
  H      -4.937858     -6.183281      1.181527
  H      -4.559605     -7.776779      1.892113
  H      -2.088132     -4.097009      0.423997
  H      -3.718623     -4.745356      0.181017
  H      -1.565530     -5.571780      2.187572
  H      -2.370162     -6.624138      0.991489
  C      -3.659575     -1.918954      0.056086
  C      -3.409625     -2.137783      1.548402
  C      -2.100677     -1.470174      2.052552
  C      -0.828171     -2.163359      1.656739
  C      -0.269789     -3.131895      2.502552
  C       0.880327     -3.827481      2.140120
  C       1.512093     -3.568316      0.916823
  C       2.760319     -4.293730      0.533875
  Cl      4.239051     -3.441591      1.177896
  C       0.968371     -2.589308      0.075135
  C      -0.183553     -1.895794      0.440346
  C      -7.814964     -5.642297      5.109951
  C      -7.105511     -4.657061      4.181608
  C      -8.027595     -4.190837      3.021025
  C      -9.113860     -3.268804      3.507175
  C     -10.401429     -3.735528      3.799515
  C     -11.373533     -2.877999      4.311130
  C     -11.084547     -1.528058      4.542721
  C     -12.116564     -0.614472      5.116615
  Cl    -12.035855     -0.603782      6.941310
  C      -9.803397     -1.052225      4.235025
  C      -8.835019     -1.911627      3.724655
  C      -0.918185     -4.189787      6.502809
  C      -2.414316     -4.096392      6.190911
  C      -3.306433     -4.528283      7.391773
  C      -3.388461     -6.013271      7.597531
  C      -2.413476     -6.722154      8.314462
  C      -2.442169     -8.114174      8.370808
  C      -3.459144     -8.834577      7.730868
  C      -3.455317    -10.326169      7.729274
  Cl     -2.658232    -10.960499      6.208696
  C      -4.471179     -8.126715      7.070894
  C      -4.430764     -6.737605      7.004374
  H      -4.585356     -2.416542     -0.261704
  H      -3.771924     -0.842709     -0.132441
  H      -2.835766     -2.279071     -0.573022
  H      -4.225352     -1.639590      2.089745
  H      -2.099240     -0.430002      1.690570
  H      -2.157732     -1.426492      3.150988
  H      -0.756266     -3.344301      3.456446
  H       1.305299     -4.570918      2.818161
  H       2.895939     -4.339208     -0.551768
  H       2.799805     -5.303988      0.954882
  H       1.462452     -2.361738     -0.871164
  H      -0.584750     -1.128161     -0.223671
  H      -8.714144     -5.169956      5.526702
  H      -8.133698     -6.548086      4.576645
  H      -7.171763     -5.937313      5.948180
  H      -6.860145     -3.764505      4.772572
  H      -7.399225     -3.667529      2.284477
  H      -8.469158     -5.064181      2.517891
  H     -10.646794     -4.784236      3.621364
  H     -12.371018     -3.259850      4.536214
  H     -11.965456      0.426343      4.812046
  H     -13.135651     -0.930153      4.870597
  H      -9.568871      0.001634      4.396186
  H      -7.847111     -1.518458      3.471383
  H      -0.685066     -3.518112      7.339783
  H      -0.313340     -3.876296      5.641898
  H      -0.609534     -5.201831      6.792429
  H      -2.627699     -3.028900      6.027013
  H      -4.316541     -4.128964      7.218688
  H      -2.911241     -4.033901      8.292868
  H      -1.617390     -6.178963      8.826286
  H      -1.663348     -8.652468      8.913893
  H      -4.465362    -10.748786      7.722352
  H      -2.878897    -10.746159      8.559640
  H      -5.287867     -8.674194      6.595320
  H      -5.213313     -6.196495      6.471670
  N      -4.674626     -2.477238      4.510299
  H      -5.561687     -1.982653      4.361036
  H      -4.109197     -1.915676      5.156348
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.960128017533
  N      -3.455460     -3.573749      1.875549
  C      -2.921086     -4.536664      0.913283
  C      -2.503003     -5.781981      1.663314
  N      -3.526113     -6.092356      2.688629
  C      -4.740233     -6.693726      2.088581
  C      -5.911082     -6.478196      3.027391
  N      -5.838779     -5.128373      3.583281
  Mo     -4.162670     -4.110825      3.624794
  N      -2.835856     -4.756189      4.918079
  C      -2.121905     -6.017151      4.683439
  C      -2.963792     -6.908414      3.789976
  H      -1.944223     -6.547092      5.630401
  H      -1.129772     -5.819638      4.238483
  H      -3.800087     -7.308870      4.376942
  H      -2.383843     -7.757870      3.390856
  H      -6.856026     -6.628517      2.480517
  H      -5.900216     -7.224970      3.843216
  H      -4.931420     -6.173845      1.140392
  H      -4.576211     -7.762349      1.870007
  H      -2.041455     -4.124415      0.397080
  H      -3.670970     -4.764155      0.133916
  H      -1.559426     -5.580645      2.185881
  H      -2.350645     -6.644456      0.991912
  C      -3.583176     -1.936026     -0.020093
  C      -3.363150     -2.142005      1.479295
  C      -2.054005     -1.485590      1.997841
  C      -0.785642     -2.207593      1.639321
  C      -0.266944     -3.177652      2.509578
  C       0.880261     -3.897618      2.185076
  C       1.548989     -3.662133      0.976442
  C       2.796192     -4.410620      0.635377
  Cl      4.268459     -3.577734      1.318606
  C       1.043838     -2.683846      0.109316
  C      -0.105671     -1.966281      0.436003
  C      -7.809420     -5.630031      5.078888
  C      -7.104180     -4.625452      4.168268
  C      -8.042434     -4.124183      3.034036
  C      -9.137506     -3.235221      3.561342
  C     -10.415786     -3.731630      3.848529
  C     -11.397180     -2.906680      4.396301
  C     -11.127531     -1.559952      4.669403
  C     -12.169297     -0.682267      5.281608
  Cl    -12.062504     -0.718961      7.104719
  C      -9.856261     -1.053698      4.366938
  C      -8.878587     -1.880956      3.820964
  C      -1.012680     -4.125190      6.519814
  C      -2.504239     -4.055361      6.181606
  C      -3.412279     -4.507618      7.361455
  C      -3.440897     -5.994315      7.572546
  C      -2.453839     -6.664417      8.311120
  C      -2.425088     -8.057288      8.360558
  C      -3.394560     -8.817000      7.691656
  C      -3.321789    -10.306988      7.674687
  Cl     -2.477517    -10.880625      6.155129
  C      -4.420162     -8.149900      7.010198
  C      -4.436925     -6.759701      6.950995
  H      -4.512479     -2.421816     -0.347948
  H      -3.673394     -0.860017     -0.222767
  H      -2.754701     -2.318214     -0.630715
  H      -4.181197     -1.626099      1.999700
  H      -2.027259     -0.450621      1.621810
  H      -2.132143     -1.425445      3.094725
  H      -0.782310     -3.370609      3.452703
  H       1.274742     -4.640967      2.882391
  H       2.963063     -4.464858     -0.445823
  H       2.807094     -5.419055      1.063232
  H       1.566127     -2.475984     -0.827058
  H      -0.475963     -1.199492     -0.247726
  H      -8.700257     -5.161322      5.517607
  H      -8.141683     -6.519491      4.525809
  H      -7.161102     -5.952764      5.903567
  H      -6.842585     -3.750449      4.778307
  H      -7.425604     -3.566419      2.312409
  H      -8.476850     -4.984344      2.501803
  H     -10.646364     -4.778236      3.637606
  H     -12.387227     -3.311571      4.616739
  H     -12.043086      0.369456      5.003059
  H     -13.185524     -1.012058      5.040983
  H      -9.636860     -0.001437      4.560468
  H      -7.899385     -1.462946      3.571258
  H      -0.806819     -3.462529      7.371445
  H      -0.400126     -3.785882      5.673341
  H      -0.688060     -5.136056      6.797837
  H      -2.734367     -2.991585      6.018747
  H      -4.431456     -4.150185      7.150525
  H      -3.066400     -3.988940      8.269470
  H      -1.693001     -6.090283      8.843439
  H      -1.636518     -8.565770      8.919317
  H      -4.310787    -10.777027      7.649834
  H      -2.735842    -10.709696      8.507310
  H      -5.200082     -8.729557      6.510330
  H      -5.224111     -6.247374      6.396860
  N      -4.690963     -2.412307      4.417587
  H      -5.572512     -1.916568      4.245843
  H      -4.124895     -1.832243      5.045314
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.960344226075
  N      -3.430656     -3.564068      1.844143
  C      -2.901048     -4.530967      0.880297
  C      -2.501497     -5.784740      1.628144
  N      -3.530693     -6.082334      2.652514
  C      -4.751353     -6.671333      2.051247
  C      -5.924573     -6.445797      2.986839
  N      -5.839288     -5.099239      3.552526
  Mo     -4.157986     -4.091651      3.590158
  N      -2.856754     -4.755706      4.898729
  C      -2.138502     -6.016150      4.657926
  C      -2.978167     -6.903179      3.757128
  H      -1.957604     -6.552578      5.600040
  H      -1.147916     -5.814032      4.212093
  H      -3.818822     -7.299960      4.339675
  H      -2.399523     -7.754953      3.361943
  H      -6.866296     -6.582035      2.430387
  H      -5.928784     -7.197487      3.797827
  H      -4.936701     -6.149225      1.102950
  H      -4.601135     -7.741565      1.831378
  H      -2.014272     -4.128695      0.368936
  H      -3.649646     -4.747736      0.096771
  H      -1.556189     -5.595376      2.152379
  H      -2.358108     -6.647333      0.955532
  C      -3.524278     -1.922532     -0.052964
  C      -3.320696     -2.132123      1.448475
  C      -2.009949     -1.485697      1.977445
  C      -0.744183     -2.214558      1.621637
  C      -0.234340     -3.193375      2.488315
  C       0.911024     -3.917055      2.164414
  C       1.586486     -3.677133      0.960275
  C       2.830772     -4.430886      0.619881
  Cl      4.303961     -3.616355      1.323375
  C       1.091010     -2.689918      0.097584
  C      -0.056394     -1.968178      0.423758
  C      -7.803312     -5.616869      5.051773
  C      -7.096464     -4.597829      4.158865
  C      -8.038822     -4.068290      3.040120
  C      -9.147391     -3.210745      3.590111
  C     -10.417843     -3.736070      3.861945
  C     -11.414937     -2.941731      4.426721
  C     -11.169653     -1.596973      4.731745
  C     -12.229107     -0.752051      5.359853
  Cl    -12.119984     -0.818564      7.182076
  C      -9.906360     -1.061532      4.445471
  C      -8.912803     -1.858681      3.882992
  C      -1.048192     -4.137809      6.519802
  C      -2.536961     -4.064306      6.171297
  C      -3.456279     -4.516140      7.343882
  C      -3.471233     -5.999823      7.580915
  C      -2.485130     -6.645203      8.342668
  C      -2.444781     -8.036804      8.422030
  C      -3.402331     -8.819443      7.762317
  C      -3.313271    -10.309192      7.775095
  Cl     -2.465938    -10.903972      6.264890
  C      -4.428739     -8.176090      7.058292
  C      -4.456298     -6.787551      6.968633
  H      -4.456585     -2.396477     -0.389815
  H      -3.598594     -0.845250     -0.255035
  H      -2.695178     -2.315826     -0.655542
  H      -4.137885     -1.607121      1.960890
  H      -1.974812     -0.450026      1.604807
  H      -2.092823     -1.430498      3.074336
  H      -0.753688     -3.387766      3.428917
  H       1.299161     -4.666624      2.858658
  H       3.004880     -4.473975     -0.460664
  H       2.830844     -5.443989      1.036766
  H       1.618288     -2.479105     -0.835420
  H      -0.418939     -1.195168     -0.257267
  H      -8.686643     -5.149530      5.506611
  H      -8.146930     -6.490977      4.481413
  H      -7.153448     -5.964368      5.865391
  H      -6.823422     -3.737659      4.784921
  H      -7.426146     -3.481875      2.337742
  H      -8.460523     -4.917855      2.481213
  H     -10.629586     -4.781016      3.624717
  H     -12.398460     -3.368649      4.634405
  H     -12.125301      0.306820      5.099622
  H     -13.238133     -1.099405      5.113650
  H      -9.705942     -0.010536      4.664653
  H      -7.940772     -1.417625      3.645462
  H      -0.849114     -3.488310      7.383151
  H      -0.430627     -3.784787      5.682331
  H      -0.724163     -5.152692      6.783291
  H      -2.766427     -2.999776      6.014217
  H      -4.476525     -4.175538      7.110276
  H      -3.130382     -3.978214      8.247769
  H      -1.733919     -6.053050      8.868879
  H      -1.656703     -8.526359      8.998226
  H      -4.296803    -10.791120      7.762140
  H      -2.720682    -10.688358      8.614041
  H      -5.199957     -8.772892      6.565019
  H      -5.241277     -6.292728      6.395568
  N      -4.672422     -2.381405      4.373938
  H      -5.552577     -1.883748      4.202341
  H      -4.096529     -1.796649      4.987907
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.960509261545
  N      -3.423779     -3.564798      1.826950
  C      -2.903651     -4.543650      0.868137
  C      -2.518379     -5.798878      1.620620
  N      -3.548672     -6.077023      2.649962
  C      -4.777504     -6.657949      2.055722
  C      -5.947422     -6.416931      2.991474
  N      -5.850651     -5.068498      3.553629
  Mo     -4.160835     -4.075619      3.575558
  N      -2.873076     -4.743901      4.895554
  C      -2.157452     -6.007607      4.655961
  C      -3.001279     -6.895272      3.760441
  H      -1.976006     -6.543347      5.598253
  H      -1.167926     -5.808752      4.206752
  H      -3.844578     -7.283823      4.345282
  H      -2.426719     -7.752097      3.370626
  H      -6.888399     -6.547010      2.432009
  H      -5.960188     -7.164852      3.805246
  H      -4.959327     -6.139457      1.104544
  H      -4.640258     -7.731174      1.842222
  H      -2.011665     -4.154944      0.355680
  H      -3.654492     -4.755402      0.085542
  H      -1.568820     -5.619733      2.140943
  H      -2.389714     -6.666279      0.951672
  C      -3.487658     -1.938601     -0.084479
  C      -3.299633     -2.136761      1.420554
  C      -1.990200     -1.490876      1.956494
  C      -0.722262     -2.223080      1.613822
  C      -0.213259     -3.192583      2.492188
  C       0.932365     -3.919835      2.177506
  C       1.609739     -3.692733      0.971640
  C       2.852094     -4.453645      0.640207
  Cl      4.326925     -3.642128      1.344630
  C       1.117686     -2.712269      0.099240
  C      -0.030029     -1.986340      0.416654
  C      -7.809221     -5.574773      5.062449
  C      -7.100357     -4.557951      4.168846
  C      -8.041765     -4.018029      3.054114
  C      -9.161162     -3.177328      3.607310
  C     -10.427934     -3.719716      3.864415
  C     -11.438539     -2.942127      4.428599
  C     -11.210765     -1.597391      4.747804
  C     -12.285623     -0.770010      5.373334
  Cl    -12.187325     -0.842515      7.196239
  C      -9.950957     -1.045088      4.477522
  C      -8.943692     -1.825709      3.915485
  C      -1.081004     -4.129662      6.533504
  C      -2.568408     -4.065589      6.178236
  C      -3.490101     -4.542830      7.338894
  C      -3.473776     -6.027712      7.570716
  C      -2.482769     -6.651279      8.344179
  C      -2.413999     -8.042034      8.426484
  C      -3.346872     -8.845689      7.757066
  C      -3.229306    -10.333398      7.777091
  Cl     -2.361356    -10.918677      6.274414
  C      -4.376751     -8.225327      7.037159
  C      -4.433264     -6.837819      6.945716
  H      -4.420648     -2.407583     -0.426980
  H      -3.550776     -0.862129     -0.295071
  H      -2.656134     -2.344477     -0.675360
  H      -4.117825     -1.601224      1.920422
  H      -1.951672     -0.458630      1.574927
  H      -2.079889     -1.428412      3.052541
  H      -0.732144     -3.374796      3.435769
  H       1.319320     -4.662421      2.880114
  H       3.029737     -4.503813     -0.439510
  H       2.845124     -5.464224      1.063446
  H       1.646973     -2.510708     -0.834875
  H      -0.390249     -1.219576     -0.272892
  H      -8.682390     -5.099713      5.528975
  H      -8.168075     -6.441767      4.490294
  H      -7.155379     -5.934783      5.867587
  H      -6.816353     -3.702274      4.796639
  H      -7.429350     -3.418807      2.362246
  H      -8.452772     -4.865237      2.483460
  H     -10.625798     -4.764658      3.614850
  H     -12.419050     -3.381810      4.624276
  H     -12.195052      0.291358      5.117955
  H     -13.287982     -1.130756      5.118885
  H      -9.764031      0.005814      4.709429
  H      -7.973924     -1.372205      3.691731
  H      -0.894135     -3.496395      7.411701
  H      -0.463157     -3.752074      5.706515
  H      -0.746961     -5.146435      6.776775
  H      -2.809670     -3.001521      6.036082
  H      -4.515411     -4.223524      7.096361
  H      -3.181974     -4.000994      8.246604
  H      -1.750408     -6.042390      8.878159
  H      -1.623432     -8.514013      9.014197
  H      -4.203249    -10.834480      7.760508
  H      -2.634800    -10.697074      8.621621
  H      -5.128769     -8.839301      6.535161
  H      -5.221925     -6.359950      6.362727
  N      -4.657094     -2.353458      4.339838
  H      -5.537561     -1.856038      4.169769
  H      -4.069814     -1.762760      4.937088
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.960635074329
  N      -3.406752     -3.539948      1.806152
  C      -2.889083     -4.525708      0.852235
  C      -2.511455     -5.781013      1.607233
  N      -3.540129     -6.047668      2.641067
  C      -4.773065     -6.628462      2.054071
  C      -5.938393     -6.382833      2.992850
  N      -5.841700     -5.031932      3.550519
  Mo     -4.149515     -4.043736      3.556561
  N      -2.871025     -4.708125      4.888311
  C      -2.149155     -5.968420      4.645932
  C      -2.991191     -6.861007      3.755085
  H      -1.962953     -6.503728      5.587516
  H      -1.162578     -5.763564      4.193234
  H      -3.834492     -7.248956      4.340400
  H      -2.414030     -7.717026      3.367269
  H      -6.879356     -6.516145      2.433808
  H      -5.949400     -7.126067      3.810491
  H      -4.955525     -6.113236      1.101078
  H      -4.640345     -7.703361      1.845821
  H      -1.991924     -4.143757      0.343524
  H      -3.638614     -4.734127      0.067692
  H      -1.558666     -5.609608      2.124356
  H      -2.394875     -6.651366      0.940195
  C      -3.436511     -1.914785     -0.108650
  C      -3.263960     -2.114916      1.397893
  C      -1.949747     -1.488506      1.944033
  C      -0.691951     -2.239562      1.604057
  C      -0.200826     -3.222563      2.478129
  C       0.930888     -3.969427      2.159405
  C       1.612666     -3.748974      0.954470
  C       2.839200     -4.533620      0.619464
  Cl      4.330407     -3.762436      1.335455
  C       1.139850     -2.754619      0.087475
  C       0.005307     -2.009383      0.408715
  C      -7.781083     -5.542296      5.077875
  C      -7.085555     -4.522521      4.177649
  C      -8.032975     -3.978693      3.070884
  C      -9.169327     -3.167050      3.631475
  C     -10.428720     -3.736790      3.866380
  C     -11.458303     -2.988153      4.434976
  C     -11.256991     -1.646004      4.781921
  C     -12.352939     -0.849381      5.410787
  Cl    -12.267861     -0.944413      7.233570
  C     -10.004149     -1.066875      4.535940
  C      -8.977665     -1.818585      3.968720
  C      -1.110252     -4.099810      6.557918
  C      -2.593481     -4.047168      6.184791
  C      -3.526916     -4.551534      7.325055
  C      -3.496454     -6.037388      7.551148
  C      -2.510352     -6.649021      8.339902
  C      -2.432919     -8.038876      8.433889
  C      -3.351929     -8.854159      7.760141
  C      -3.231783    -10.341337      7.804896
  Cl     -2.349523    -10.954638      6.321587
  C      -4.374690     -8.246083      7.018898
  C      -4.440638     -6.859683      6.917201
  H      -4.373756     -2.368441     -0.460213
  H      -3.480452     -0.837090     -0.318461
  H      -2.606567     -2.334240     -0.692031
  H      -4.078252     -1.567407      1.891411
  H      -1.896157     -0.457155      1.561597
  H      -2.043574     -1.427392      3.039707
  H      -0.721071     -3.398063      3.422608
  H       1.304130     -4.722619      2.858154
  H       3.018768     -4.577918     -0.460209
  H       2.807560     -5.547477      1.033890
  H       1.673536     -2.557515     -0.845177
  H      -0.339807     -1.232504     -0.277301
  H      -8.642286     -5.066404      5.565477
  H      -8.154712     -6.404289      4.507439
  H      -7.111550     -5.910087      5.866886
  H      -6.794381     -3.669045      4.805846
  H      -7.427823     -3.358991      2.390855
  H      -8.426087     -4.825246      2.486533
  H     -10.605159     -4.780120      3.594630
  H     -12.432845     -3.448425      4.612794
  H     -12.282171      0.217031      5.170350
  H     -13.345542     -1.227216      5.143005
  H      -9.837586     -0.018115      4.792221
  H      -8.011915     -1.345710      3.767764
  H      -0.942872     -3.483129      7.451888
  H      -0.487193     -3.697210      5.746733
  H      -0.766252     -5.117356      6.783760
  H      -2.847901     -2.984213      6.057662
  H      -4.552831     -4.243415      7.070682
  H      -3.235736     -4.012393      8.240045
  H      -1.789429     -6.030861      8.878964
  H      -1.647927     -8.500529      9.037300
  H      -4.204888    -10.844084      7.788686
  H      -2.644632    -10.689179      8.661225
  H      -5.116079     -8.869057      6.512161
  H      -5.228232     -6.391660      6.323583
  N      -4.639092     -2.316786      4.300673
  H      -5.521592     -1.823976      4.127171
  H      -4.040914     -1.712417      4.873019
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.960693536934
  N      -3.406811     -3.531560      1.808705
  C      -2.892276     -4.515148      0.852743
  C      -2.522446     -5.775025      1.603314
  N      -3.552719     -6.040590      2.634351
  C      -4.786534     -6.613921      2.043964
  C      -5.951725     -6.368343      2.982347
  N      -5.851978     -5.020151      3.542742
  Mo     -4.155967     -4.039466      3.555638
  N      -2.883989     -4.713840      4.888544
  C      -2.163785     -5.972502      4.639517
  C      -3.007482     -6.859709      3.744879
  H      -1.977469     -6.511460      5.578985
  H      -1.177491     -5.765727      4.187155
  H      -3.852422     -7.248321      4.326575
  H      -2.431792     -7.714952      3.352690
  H      -6.893265     -6.497594      2.423236
  H      -5.964749     -7.113231      3.798874
  H      -4.964944     -6.093938      1.092989
  H      -4.656616     -7.688486      1.831723
  H      -1.991565     -4.134435      0.349132
  H      -3.640645     -4.715912      0.065078
  H      -1.569411     -5.612489      2.122107
  H      -2.411663     -6.643609      0.932683
  C      -3.427349     -1.894112     -0.096921
  C      -3.255768     -2.106019      1.407917
  C      -1.937451     -1.493460      1.958748
  C      -0.685730     -2.248807      1.608490
  C      -0.199375     -3.243430      2.471151
  C       0.926220     -3.994462      2.141799
  C       1.606110     -3.766872      0.937325
  C       2.826848     -4.555729      0.591490
  Cl      4.324046     -3.802494      1.313259
  C       1.137347     -2.761579      0.081393
  C       0.008886     -2.012441      0.413084
  C      -7.803583     -5.520944      5.059815
  C      -7.095006     -4.504729      4.166026
  C      -8.030991     -3.948807      3.057092
  C      -9.172413     -3.143934      3.616533
  C     -10.436376     -3.713893      3.822492
  C     -11.471055     -2.973638      4.391856
  C     -11.270128     -1.639955      4.769106
  C     -12.371695     -0.852643      5.399446
  Cl    -12.309682     -0.982980      7.220668
  C     -10.012350     -1.060611      4.552426
  C      -8.980785     -1.803821      3.984022
  C      -1.128048     -4.102555      6.563086
  C      -2.611370     -4.060030      6.188945
  C      -3.541994     -4.575647      7.325763
  C      -3.487347     -6.058831      7.561218
  C      -2.493253     -6.646701      8.357537
  C      -2.393092     -8.033541      8.465617
  C      -3.296607     -8.870173      7.797930
  C      -3.155276    -10.354425      7.861714
  Cl     -2.259854    -10.975009      6.390119
  C      -4.326278     -8.286258      7.047668
  C      -4.415057     -6.902406      6.932107
  H      -4.367972     -2.337630     -0.451305
  H      -3.463349     -0.814848     -0.299224
  H      -2.601140     -2.315072     -0.683840
  H      -4.066717     -1.557353      1.905459
  H      -1.877748     -0.458447      1.587233
  H      -2.029658     -1.442963      3.054788
  H      -0.718307     -3.425101      3.414947
  H       1.296271     -4.756718      2.831876
  H       3.004487     -4.589135     -0.488735
  H       2.789549     -5.573807      0.994483
  H       1.670145     -2.558282     -0.850074
  H      -0.332207     -1.226140     -0.263618
  H      -8.660657     -5.038934      5.548208
  H      -8.185170     -6.376323      4.485253
  H      -7.139042     -5.898061      5.847607
  H      -6.800098     -3.656132      4.799174
  H      -7.419234     -3.321314      2.390667
  H      -8.418457     -4.787888      2.458748
  H     -10.611934     -4.750863      3.527902
  H     -12.449058     -3.434102      4.547101
  H     -12.295275      0.217877      5.180738
  H     -13.361724     -1.222360      5.112193
  H      -9.845851     -0.018306      4.832776
  H      -8.010622     -1.330906      3.807462
  H      -0.965447     -3.487457      7.458815
  H      -0.508107     -3.693154      5.753505
  H      -0.776243     -5.117724      6.786623
  H      -2.873774     -2.998555      6.065705
  H      -4.571336     -4.284575      7.066670
  H      -3.263982     -4.028708      8.240313
  H      -1.784338     -6.011648      8.892269
  H      -1.602229     -8.475885      9.075230
  H      -4.121088    -10.870824      7.849304
  H      -2.566206    -10.682564      8.724287
  H      -5.054227     -8.926490      6.543703
  H      -5.208167     -6.454185      6.331408
  N      -4.639811     -2.313327      4.301995
  H      -5.521218     -1.818048      4.129115
  H      -4.040533     -1.712445      4.877126
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.960756571137
  N      -3.386467     -3.536459      1.788355
  C      -2.877237     -4.527318      0.838529
  C      -2.520881     -5.787104      1.595830
  N      -3.555734     -6.038771      2.624989
  C      -4.792129     -6.604113      2.033651
  C      -5.956839     -6.348201      2.969772
  N      -5.848699     -4.999494      3.524405
  Mo     -4.147417     -4.029887      3.535005
  N      -2.890635     -4.708824      4.878779
  C      -2.175344     -5.970743      4.636330
  C      -3.020660     -6.856583      3.741077
  H      -1.993055     -6.506335      5.578516
  H      -1.187162     -5.769701      4.185594
  H      -3.870690     -7.237575      4.320040
  H      -2.448646     -7.716846      3.354266
  H      -6.899955     -6.474050      2.412395
  H      -5.973528     -7.090052      3.789401
  H      -4.965093     -6.085424      1.081046
  H      -4.669064     -7.680141      1.824293
  H      -1.971879     -4.155226      0.336746
  H      -3.624390     -4.725072      0.048799
  H      -1.567496     -5.631920      2.115649
  H      -2.417531     -6.659842      0.929135
  C      -3.393586     -1.907139     -0.125392
  C      -3.227793     -2.113891      1.380595
  C      -1.909861     -1.501952      1.934695
  C      -0.656761     -2.255800      1.587428
  C      -0.166879     -3.244318      2.454592
  C       0.962061     -3.991907      2.128786
  C       1.641410     -3.766872      0.923738
  C       2.866265     -4.551159      0.582112
  Cl      4.358055     -3.789793      1.305659
  C       1.168939     -2.767396      0.063389
  C       0.037582     -2.021629      0.391441
  C      -7.789887     -5.495728      5.054858
  C      -7.083192     -4.479424      4.159838
  C      -8.024500     -3.912818      3.061862
  C      -9.174296     -3.131029      3.636755
  C     -10.435969     -3.714264      3.816170
  C     -11.478724     -2.998338      4.401201
  C     -11.288267     -1.676240      4.821496
  C     -12.398269     -0.915622      5.469432
  Cl    -12.343094     -1.099139      7.285945
  C     -10.032681     -1.083381      4.631505
  C      -8.993102     -1.802184      4.047036
  C      -1.154731     -4.096459      6.573155
  C      -2.633759     -4.056824      6.182527
  C      -3.577399     -4.573721      7.306875
  C      -3.519556     -6.055022      7.550835
  C      -2.530213     -6.633707      8.359644
  C      -2.427538     -8.018855      8.480953
  C      -3.323489     -8.863589      7.813447
  C      -3.181732    -10.346845      7.895845
  Cl     -2.272672    -10.985864      6.441508
  C      -4.347138     -8.288736      7.048448
  C      -4.438734     -6.906197      6.920138
  H      -4.335877     -2.346138     -0.480603
  H      -3.422898     -0.828666     -0.332392
  H      -2.568430     -2.334787     -0.708692
  H      -4.039213     -1.561200      1.872489
  H      -1.848638     -0.466404      1.564838
  H      -2.005361     -1.451495      3.030302
  H      -0.685431     -3.424103      3.398746
  H       1.335383     -4.749474      2.822084
  H       3.046588     -4.585652     -0.497562
  H       2.833049     -5.568663      0.986682
  H       1.701698     -2.565294     -0.868202
  H      -0.305379     -1.238655     -0.287949
  H      -8.636725     -5.010762      5.557512
  H      -8.185865     -6.344062      4.479788
  H      -7.117590     -5.882678      5.831069
  H      -6.778079     -3.636242      4.795416
  H      -7.419152     -3.266775      2.407475
  H      -8.403675     -4.743816      2.447354
  H     -10.602929     -4.742788      3.489145
  H     -12.454726     -3.469293      4.535422
  H     -12.328763      0.161353      5.282846
  H     -13.384289     -1.283735      5.167057
  H      -9.874224     -0.049502      4.945290
  H      -8.024929     -1.318191      3.892048
  H      -1.002388     -3.481575      7.470706
  H      -0.527856     -3.685527      5.770000
  H      -0.802838     -5.110756      6.800340
  H      -2.897476     -2.996093      6.056243
  H      -4.604003     -4.288193      7.031994
  H      -3.316789     -4.022356      8.224059
  H      -1.827833     -5.992261      8.895065
  H      -1.640508     -8.453548      9.100681
  H      -4.147283    -10.863568      7.881163
  H      -2.600639    -10.663790      8.767874
  H      -5.067927     -8.935359      6.542653
  H      -5.228122     -6.466031      6.308757
  N      -4.620856     -2.293336      4.267434
  H      -5.496904     -1.791989      4.085545
  H      -4.019752     -1.692815      4.840978
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.960808911992
  N      -3.364379     -3.524052      1.749612
  C      -2.863409     -4.523984      0.805913
  C      -2.525648     -5.784447      1.570541
  N      -3.565185     -6.017233      2.599047
  C      -4.806415     -6.572262      2.007986
  C      -5.969650     -6.302848      2.942200
  N      -5.849125     -4.953665      3.490795
  Mo     -4.141594     -3.998042      3.495765
  N      -2.905922     -4.684284      4.853325
  C      -2.192245     -5.947593      4.615452
  C      -3.039850     -6.833345      3.721459
  H      -2.008885     -6.479596      5.559360
  H      -1.204228     -5.749637      4.162863
  H      -3.894115     -7.206414      4.299255
  H      -2.471919     -7.698874      3.340462
  H      -6.915123     -6.423651      2.387499
  H      -5.991108     -7.041516      3.764769
  H      -4.973785     -6.054813      1.053668
  H      -4.693233     -7.649945      1.801227
  H      -1.951355     -4.164169      0.307168
  H      -3.608731     -4.715873      0.012833
  H      -1.570840     -5.639821      2.090674
  H      -2.433271     -6.662071      0.908561
  C      -3.327020     -1.900367     -0.168587
  C      -3.179922     -2.105403      1.339172
  C      -1.858080     -1.513641      1.906530
  C      -0.612827     -2.286620      1.573937
  C      -0.142960     -3.275983      2.451236
  C       0.979642     -4.039268      2.139592
  C       1.672373     -3.829590      0.939543
  C       2.891348     -4.629689      0.613626
  Cl      4.383451     -3.884944      1.353119
  C       1.219810     -2.829511      0.069162
  C       0.095054     -2.067988      0.382798
  C      -7.772529     -5.451064      5.041920
  C      -7.069876     -4.429624      4.149129
  C      -8.019637     -3.842026      3.070570
  C      -9.187028     -3.106303      3.670732
  C     -10.445273     -3.711315      3.791267
  C     -11.505826     -3.042813      4.399976
  C     -11.336746     -1.747713      4.904755
  C     -12.465328     -1.039527      5.579512
  Cl    -12.433348     -1.329352      7.382447
  C     -10.084227     -1.132684      4.774346
  C      -9.027110     -1.803765      4.165239
  C      -1.196135     -4.066836      6.567781
  C      -2.671195     -4.037182      6.162897
  C      -3.625011     -4.565034      7.272679
  C      -3.549014     -6.043435      7.529887
  C      -2.559030     -6.600004      8.353724
  C      -2.440408     -7.981851      8.494077
  C      -3.320830     -8.846289      7.830767
  C      -3.163873    -10.326654      7.937449
  Cl     -2.235505    -10.980447      6.503024
  C      -4.343902     -8.293710      7.048976
  C      -4.451603     -6.914003      6.902041
  H      -4.275638     -2.319555     -0.531116
  H      -3.331240     -0.822249     -0.379506
  H      -2.506215     -2.347386     -0.743559
  H      -3.987414     -1.538952      1.821367
  H      -1.776015     -0.478674      1.538908
  H      -1.965600     -1.461682      3.000977
  H      -0.671661     -3.443802      3.392069
  H       1.337956     -4.797234      2.840401
  H       3.083788     -4.668200     -0.463830
  H       2.841593     -5.646143      1.019182
  H       1.763153     -2.639458     -0.858888
  H      -0.231723     -1.284417     -0.303897
  H      -8.602535     -4.964250      5.569763
  H      -8.191517     -6.285466      4.462716
  H      -7.088015     -5.857507      5.797479
  H      -6.749118     -3.597437      4.791485
  H      -7.425767     -3.160201      2.442161
  H      -8.380468     -4.656557      2.423909
  H     -10.595179     -4.719926      3.400002
  H     -12.478878     -3.530827      4.486831
  H     -12.406833      0.047362      5.457803
  H     -13.442296     -1.400664      5.241460
  H      -9.941786     -0.118801      5.154335
  H      -8.061643     -1.301658      4.059135
  H      -1.056098     -3.456097      7.470170
  H      -0.566647     -3.646215      5.771439
  H      -0.837496     -5.079438      6.792323
  H      -2.943028     -2.978573      6.037284
  H      -4.651022     -4.297142      6.978084
  H      -3.391978     -4.004543      8.191969
  H      -1.869760     -5.943079      8.887403
  H      -1.652854     -8.398523      9.125431
  H      -4.124168    -10.853168      7.923190
  H      -2.587601    -10.622885      8.819928
  H      -5.051352     -8.955818      6.544323
  H      -5.241832     -6.492823      6.278285
  N      -4.599603     -2.246770      4.208382
  H      -5.462989     -1.732434      4.004492
  H      -3.994610     -1.645777      4.777127
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.960855360516
  N      -3.362833     -3.519221      1.748104
  C      -2.861749     -4.519918      0.804749
  C      -2.524697     -5.779625      1.571245
  N      -3.565556     -6.011852      2.599322
  C      -4.805307     -6.569439      2.005772
  C      -5.970953     -6.300204      2.936995
  N      -5.852013     -4.949679      3.483195
  Mo     -4.145718     -3.992668      3.492135
  N      -2.914728     -4.676317      4.854548
  C      -2.196953     -5.938112      4.619631
  C      -3.040240     -6.826554      3.723806
  H      -2.013357     -6.468730      5.564226
  H      -1.208498     -5.738333      4.168697
  H      -3.894411     -7.202214      4.300418
  H      -2.469417     -7.690742      3.344366
  H      -6.915929     -6.423587      2.382096
  H      -5.992331     -7.037937      3.760238
  H      -4.971464     -6.052619      1.050796
  H      -4.690031     -7.646889      1.799280
  H      -1.948883     -4.161210      0.306810
  H      -3.605781     -4.712128      0.010504
  H      -1.570159     -5.633610      2.091786
  H      -2.430794     -6.657990      0.910550
  C      -3.309564     -1.888222     -0.163429
  C      -3.165980     -2.100126      1.343550
  C      -1.839880     -1.521932      1.914712
  C      -0.599384     -2.298981      1.572823
  C      -0.130491     -3.296726      2.441589
  C       0.987904     -4.062757      2.120482
  C       1.677089     -3.847681      0.919329
  C       2.891658     -4.650274      0.583108
  Cl      4.389437     -3.916400      1.322290
  C       1.225404     -2.839639      0.057335
  C       0.105204     -2.075239      0.380479
  C      -7.774513     -5.447974      5.036691
  C      -7.071499     -4.425772      4.144249
  C      -8.020686     -3.834192      3.067577
  C      -9.189805     -3.104055      3.671455
  C     -10.454110     -3.701208      3.764209
  C     -11.516227     -3.037671      4.376382
  C     -11.342344     -1.755914      4.913123
  C     -12.472241     -1.054193      5.592561
  Cl    -12.462157     -1.387495      7.388347
  C     -10.083152     -1.148863      4.811068
  C      -9.024700     -1.814766      4.198469
  C      -1.217410     -4.051756      6.577157
  C      -2.690910     -4.029062      6.166202
  C      -3.647366     -4.564033      7.270374
  C      -3.560782     -6.041700      7.531261
  C      -2.568709     -6.588852      8.359403
  C      -2.439702     -7.969520      8.503461
  C      -3.311902     -8.842584      7.839895
  C      -3.143001    -10.321635      7.949642
  Cl     -2.200771    -10.969593      6.521824
  C      -4.337347     -8.299668      7.054444
  C      -4.455541     -6.920956      6.904081
  H      -4.262580     -2.295898     -0.528198
  H      -3.302298     -0.809270     -0.370640
  H      -2.493157     -2.341632     -0.739944
  H      -3.969225     -1.528901      1.827275
  H      -1.751516     -0.483715      1.557707
  H      -1.946256     -1.480097      3.009890
  H      -0.656453     -3.468983      3.383300
  H       1.345564     -4.827344      2.814608
  H       3.079790     -4.681715     -0.495424
  H       2.839717     -5.669626      0.981323
  H       1.765619     -2.646228     -0.872033
  H      -0.221485     -1.286048     -0.300025
  H      -8.600811     -4.960176      5.569447
  H      -8.199042     -6.279290      4.456838
  H      -7.087640     -5.858872      5.788158
  H      -6.749268     -3.594828      4.787397
  H      -7.427418     -3.146387      2.444693
  H      -8.378270     -4.644646      2.413995
  H     -10.607880     -4.699848      3.349038
  H     -12.494176     -3.519684      4.440764
  H     -12.403137      0.034828      5.497634
  H     -13.448654     -1.398448      5.235543
  H      -9.936078     -0.145313      5.216417
  H      -8.053361     -1.318949      4.117112
  H      -1.083265     -3.440791      7.480432
  H      -0.587043     -3.628010      5.782936
  H      -0.855124     -5.063006      6.802426
  H      -2.968043     -2.971887      6.040309
  H      -4.673987     -4.305800      6.968490
  H      -3.426876     -4.000095      8.190712
  H      -1.886207     -5.925300      8.893913
  H      -1.650235     -8.378534      9.137670
  H      -4.099088    -10.855762      7.930662
  H      -2.569718    -10.611616      8.836252
  H      -5.038842     -8.968401      6.549920
  H      -5.249077     -6.508486      6.278420
  N      -4.607958     -2.238962      4.199016
  H      -5.466001     -1.720882      3.982053
  H      -4.011912     -1.642125      4.781280
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.960918674252
  N      -3.374848     -3.503683      1.746034
  C      -2.875154     -4.502930      0.798763
  C      -2.533434     -5.762176      1.564287
  N      -3.574382     -5.999509      2.592401
  C      -4.809423     -6.565489      1.993983
  C      -5.979887     -6.301495      2.920147
  N      -5.867574     -4.949063      3.464665
  Mo     -4.166625     -3.983306      3.484274
  N      -2.938392     -4.662526      4.850431
  C      -2.211234     -5.920006      4.617263
  C      -3.045354     -6.813141      3.717414
  H      -2.026140     -6.450587      5.561433
  H      -1.222600     -5.714204      4.169324
  H      -3.897407     -7.197408      4.292033
  H      -2.467386     -7.672312      3.337864
  H      -6.922833     -6.430435      2.363217
  H      -6.000429     -7.038954      3.743377
  H      -4.974979     -6.049075      1.038508
  H      -4.686720     -7.641782      1.786800
  H      -1.963285     -4.143944      0.299620
  H      -3.619688     -4.695022      0.005069
  H      -1.579463     -5.610525      2.084796
  H      -2.433839     -6.639903      0.903785
  C      -3.279149     -1.849389     -0.142285
  C      -3.145834     -2.082613      1.362330
  C      -1.811725     -1.538895      1.947402
  C      -0.581793     -2.327808      1.592743
  C      -0.123026     -3.342986      2.447182
  C       0.985742     -4.118202      2.114038
  C       1.675420     -3.895201      0.914534
  C       2.879753     -4.707305      0.564711
  Cl      4.388231     -3.998910      1.307913
  C       1.234224     -2.870018      0.066712
  C       0.123932     -2.096183      0.402270
  C      -7.787305     -5.454700      5.022568
  C      -7.087672     -4.429862      4.129829
  C      -8.040176     -3.840117      3.055465
  C      -9.205772     -3.109042      3.665371
  C     -10.480260     -3.687473      3.731000
  C     -11.538157     -3.020779      4.348515
  C     -11.349322     -1.754912      4.917664
  C     -12.474333     -1.051279      5.603320
  Cl    -12.489543     -1.431515      7.390147
  C     -10.078893     -1.166796      4.843545
  C      -9.024885     -1.835894      4.226687
  C      -1.249759     -4.020091      6.573483
  C      -2.723977     -4.013841      6.163920
  C      -3.674252     -4.563046      7.266696
  C      -3.561612     -6.038728      7.533860
  C      -2.556134     -6.565884      8.359500
  C      -2.401842     -7.943885      8.507048
  C      -3.261879     -8.834686      7.850317
  C      -3.063343    -10.310399      7.959630
  Cl     -2.104563    -10.936711      6.533056
  C      -4.302089     -8.312395      7.070325
  C      -4.445696     -6.936082      6.916745
  H      -4.240379     -2.230507     -0.515039
  H      -3.246438     -0.768251     -0.336484
  H      -2.471684     -2.314146     -0.722563
  H      -3.939006     -1.501413      1.850912
  H      -1.705441     -0.494886      1.612634
  H      -1.920488     -1.518314      3.043279
  H      -0.648758     -3.521113      3.388096
  H       1.335063     -4.896438      2.797446
  H       3.063846     -4.727691     -0.514911
  H       2.817796     -5.731027      0.950448
  H       1.774645     -2.671491     -0.861698
  H      -0.195411     -1.294536     -0.267336
  H      -8.611235     -4.967446      5.559875
  H      -8.215534     -6.284164      4.442408
  H      -7.097303     -5.868293      5.770104
  H      -6.767270     -3.597726      4.771933
  H      -7.450254     -3.151388      2.429747
  H      -8.398676     -4.650508      2.402289
  H     -10.646029     -4.674206      3.292046
  H     -12.524289     -3.488664      4.391400
  H     -12.385018      0.038549      5.537641
  H     -13.452855     -1.368461      5.227112
  H      -9.918724     -0.175993      5.275035
  H      -8.043679     -1.355445      4.171765
  H      -1.120451     -3.408831      7.477522
  H      -0.625322     -3.588670      5.778310
  H      -0.876729     -5.028033      6.796258
  H      -3.013475     -2.959866      6.039934
  H      -4.705060     -4.326088      6.960413
  H      -3.469148     -3.991221      8.185745
  H      -1.883071     -5.888822      8.889455
  H      -1.601853     -8.336879      9.138514
  H      -4.008883    -10.863044      7.937829
  H      -2.486873    -10.589583      8.847798
  H      -4.996364     -8.994686      6.573673
  H      -5.253606     -6.541539      6.297638
  N      -4.641549     -2.230049      4.185785
  H      -5.480569     -1.698575      3.929898
  H      -4.059838     -1.637196      4.786138
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.960957112618
  N      -3.375949     -3.485410      1.736457
  C      -2.880659     -4.485861      0.787013
  C      -2.541098     -5.746425      1.551600
  N      -3.584704     -5.983135      2.577464
  C      -4.816578     -6.551101      1.973111
  C      -5.990890     -6.288157      2.893935
  N      -5.880761     -4.935596      3.438971
  Mo     -4.181816     -3.967138      3.467757
  N      -2.961622     -4.647053      4.839992
  C      -2.231291     -5.903610      4.609184
  C      -3.059121     -6.797427      3.704239
  H      -2.049377     -6.435279      5.553273
  H      -1.240942     -5.696323      4.165766
  H      -3.912824     -7.185004      4.274402
  H      -2.477429     -7.654636      3.326122
  H      -6.931475     -6.417562      2.333052
  H      -6.014575     -7.025720      3.716899
  H      -4.978123     -6.034427      1.017023
  H      -4.691480     -7.627011      1.766017
  H      -1.967794     -4.130253      0.287572
  H      -3.626248     -4.674702     -0.006307
  H      -1.587952     -5.594747      2.073715
  H      -2.440450     -6.623970      0.891106
  C      -3.233556     -1.813692     -0.132181
  C      -3.112636     -2.064952      1.370502
  C      -1.772118     -1.554304      1.969111
  C      -0.552962     -2.356671      1.607063
  C      -0.106051     -3.383516      2.453599
  C       0.992966     -4.169914      2.114626
  C       1.684605     -3.946857      0.916233
  C       2.878461     -4.771237      0.559484
  Cl      4.396840     -4.085320      1.304133
  C       1.255560     -2.910088      0.076016
  C       0.155112     -2.124896      0.417905
  C      -7.789615     -5.453952      5.006895
  C      -7.098277     -4.422753      4.115195
  C      -8.059916     -3.832392      3.049721
  C      -9.225894     -3.111732      3.671462
  C     -10.502709     -3.686314      3.718907
  C     -11.561130     -3.028338      4.345412
  C     -11.370291     -1.775407      4.941733
  C     -12.495908     -1.081792      5.636478
  Cl    -12.522215     -1.500041      7.414926
  C     -10.096905     -1.191183      4.886665
  C      -9.042486     -1.851595      4.261301
  C      -1.277853     -3.990565      6.562132
  C      -2.752749     -3.997985      6.154550
  C      -3.697719     -4.557248      7.256796
  C      -3.565047     -6.030246      7.531570
  C      -2.548073     -6.540065      8.354184
  C      -2.375366     -7.915211      8.508600
  C      -3.227755     -8.820762      7.862087
  C      -3.008710    -10.293222      7.977181
  Cl     -2.040998    -10.910740      6.552676
  C      -4.280031     -8.316237      7.086648
  C      -4.442347     -6.942602      6.926600
  H      -4.201087     -2.170099     -0.513133
  H      -3.176523     -0.731478     -0.315029
  H      -2.433917     -2.289702     -0.714042
  H      -3.895892     -1.472464      1.861683
  H      -1.647659     -0.507108      1.650824
  H      -1.884795     -1.549440      3.064893
  H      -0.632386     -3.560565      3.394400
  H       1.332695     -4.957112      2.792624
  H       3.060252     -4.787436     -0.520631
  H       2.804804     -5.796420      0.939304
  H       1.798052     -2.711533     -0.851224
  H      -0.154586     -1.314306     -0.245442
  H      -8.608963     -4.969824      5.554200
  H      -8.223131     -6.279362      4.424789
  H      -7.093529     -5.872839      5.745741
  H      -6.776504     -3.592230      4.758363
  H      -7.478527     -3.136891      2.423365
  H      -8.416908     -4.641783      2.394501
  H     -10.670301     -4.663293      3.259236
  H     -12.549070     -3.493546      4.374038
  H     -12.401503      0.008811      5.594536
  H     -13.473817     -1.386442      5.248432
  H      -9.934424     -0.210623      5.340210
  H      -8.058609     -1.374874      4.224424
  H      -1.152424     -3.380960      7.467923
  H      -0.659306     -3.550742      5.766842
  H      -0.895079     -4.995776      6.780462
  H      -3.052450     -2.946641      6.032641
  H      -4.731310     -4.337346      6.946930
  H      -3.503395     -3.977743      8.173419
  H      -1.880658     -5.851805      8.876887
  H      -1.566954     -8.294314      9.137893
  H      -3.946669    -10.858720      7.957346
  H      -2.428644    -10.561121      8.866518
  H      -4.970161     -9.009740      6.599813
  H      -5.262160     -6.563112      6.313770
  N      -4.660455     -2.211239      4.159581
  H      -5.489953     -1.674259      3.884810
  H      -4.101798     -1.633288      4.795305
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961020053691
  N      -3.377177     -3.479975      1.736976
  C      -2.885822     -4.481199      0.785398
  C      -2.547953     -5.744463      1.547128
  N      -3.595134     -5.981989      2.569015
  C      -4.823814     -6.549454      1.957766
  C      -6.001623     -6.287805      2.873726
  N      -5.892653     -4.936903      3.422796
  Mo     -4.194243     -3.967264      3.461149
  N      -2.977463     -4.649349      4.835675
  C      -2.250964     -5.908640      4.606951
  C      -3.076033     -6.799039      3.696372
  H      -2.077097     -6.442954      5.551127
  H      -1.257270     -5.704906      4.169499
  H      -3.933292     -7.186902      4.260890
  H      -2.493339     -7.655890      3.318993
  H      -6.939220     -6.414541      2.307096
  H      -6.030235     -7.026792      3.695187
  H      -4.980254     -6.031548      1.001601
  H      -4.697579     -7.625131      1.750514
  H      -1.973373     -4.127403      0.284197
  H      -3.634055     -4.667395     -0.005829
  H      -1.596287     -5.594413      2.072043
  H      -2.446719     -6.620684      0.884980
  C      -3.216839     -1.800764     -0.121296
  C      -3.098172     -2.059978      1.380330
  C      -1.756549     -1.558617      1.982380
  C      -0.538860     -2.360830      1.615916
  C      -0.086672     -3.383395      2.463775
  C       1.012127     -4.169267      2.123637
  C       1.698004     -3.949853      0.921334
  C       2.891033     -4.774318      0.562310
  Cl      4.413176     -4.080722      1.292131
  C       1.263772     -2.916905      0.079252
  C       0.163633     -2.132221      0.422924
  C      -7.793375     -5.467295      4.996768
  C      -7.109571     -4.430740      4.106017
  C      -8.079134     -3.842864      3.046356
  C      -9.239543     -3.118456      3.674212
  C     -10.518199     -3.687946      3.726494
  C     -11.572244     -3.024655      4.354596
  C     -11.375010     -1.771370      4.947325
  C     -12.496497     -1.071449      5.642214
  Cl    -12.523225     -1.486639      7.421464
  C     -10.099448     -1.192292      4.888142
  C      -9.049468     -1.857904      4.261146
  C      -1.282542     -3.983940      6.545158
  C      -2.760226     -3.997968      6.147589
  C      -3.696121     -4.558085      7.257460
  C      -3.558080     -6.029713      7.536433
  C      -2.530345     -6.535371      8.347806
  C      -2.354286     -7.909681      8.505141
  C      -3.213192     -8.818529      7.872648
  C      -2.990657    -10.290173      7.990147
  Cl     -2.030247    -10.908763      6.560861
  C      -4.276414     -8.318149      7.109610
  C      -4.442573     -6.945415      6.947183
  H      -4.185062     -2.152429     -0.504220
  H      -3.155842     -0.717908     -0.298628
  H      -2.418746     -2.276742     -0.704944
  H      -3.877579     -1.464299      1.874110
  H      -1.630504     -0.510377      1.668339
  H      -1.868524     -1.559273      3.078129
  H      -0.608051     -3.555666      3.408073
  H       1.355506     -4.953063      2.803499
  H       3.065734     -4.797668     -0.518765
  H       2.821438     -5.796750      0.949953
  H       1.802588     -2.720390     -0.850393
  H      -0.149223     -1.323851     -0.241348
  H      -8.611812     -4.986783      5.548661
  H      -8.226733     -6.291354      4.412894
  H      -7.094196     -5.887655      5.731474
  H      -6.788169     -3.600496      4.749400
  H      -7.502792     -3.151631      2.411087
  H      -8.442417     -4.655800      2.399129
  H     -10.691145     -4.664569      3.268482
  H     -12.561704     -3.486017      4.387358
  H     -12.396870      0.018547      5.598426
  H     -13.476141     -1.372056      5.255632
  H      -9.931975     -0.211707      5.339404
  H      -8.063856     -1.385551      4.221640
  H      -1.153560     -3.375656      7.451224
  H      -0.671776     -3.539541      5.746738
  H      -0.893984     -4.987904      6.758190
  H      -3.064381     -2.947598      6.027267
  H      -4.732338     -4.342881      6.953825
  H      -3.495887     -3.974274      8.170030
  H      -1.857120     -5.845044      8.859936
  H      -1.538317     -8.285463      9.126397
  H      -3.927445    -10.857633      7.977141
  H      -2.404430    -10.555117      8.876227
  H      -4.973165     -9.013574      6.635481
  H      -5.272788     -6.569488      6.346738
  N      -4.674113     -2.210390      4.147674
  H      -5.482349     -1.658786      3.840490
  H      -4.131600     -1.644001      4.807309
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961058781208
  N      -3.377916     -3.471937      1.736430
  C      -2.888440     -4.471805      0.782783
  C      -2.550264     -5.737214      1.541205
  N      -3.600777     -5.978800      2.557934
  C      -4.826019     -6.545559      1.940457
  C      -6.007341     -6.287292      2.852613
  N      -5.900065     -4.939519      3.407809
  Mo     -4.203289     -3.966666      3.454161
  N      -2.986883     -4.650063      4.829118
  C      -2.264190     -5.911033      4.601024
  C      -3.087826     -6.797828      3.685636
  H      -2.097456     -6.447763      5.545331
  H      -1.267760     -5.709810      4.168622
  H      -3.948806     -7.184858      4.244819
  H      -2.504706     -7.654910      3.309193
  H      -6.942291     -6.410380      2.280591
  H      -6.039934     -7.029002      3.671476
  H      -4.978805     -6.026487      0.984562
  H      -4.697890     -7.620989      1.732670
  H      -1.977557     -4.116518      0.280022
  H      -3.639154     -4.656673     -0.006380
  H      -1.600713     -5.587921      2.069885
  H      -2.446740     -6.611152      0.876276
  C      -3.208294     -1.789653     -0.116357
  C      -3.091167     -2.052988      1.384987
  C      -1.749571     -1.555927      1.990103
  C      -0.533211     -2.361237      1.626764
  C      -0.089818     -3.386195      2.475448
  C       1.007314     -4.176445      2.140485
  C       1.700444     -3.958473      0.942275
  C       2.892135     -4.787457      0.589179
  Cl      4.413730     -4.097288      1.322779
  C       1.275007     -2.922933      0.099262
  C       0.176253     -2.134398      0.437588
  C      -7.790796     -5.483836      4.989312
  C      -7.116876     -4.442007      4.097826
  C      -8.096325     -3.859393      3.044337
  C      -9.250592     -3.129947      3.677644
  C     -10.526104     -3.703512      3.753675
  C     -11.575260     -3.035133      4.383889
  C     -11.376229     -1.772351      4.954713
  C     -12.492922     -1.065618      5.650341
  Cl    -12.500102     -1.452981      7.435829
  C     -10.103992     -1.189210      4.871892
  C      -9.058815     -1.859930      4.242634
  C      -1.276386     -3.978363      6.522809
  C      -2.756882     -3.995529      6.136393
  C      -3.682927     -4.552307      7.256690
  C      -3.546484     -6.023203      7.537872
  C      -2.508027     -6.531161      8.333609
  C      -2.334868     -7.905602      8.490846
  C      -3.206492     -8.812288      7.873498
  C      -2.988093    -10.284268      7.991176
  Cl     -2.045612    -10.908938      6.552463
  C      -4.279944     -8.309419      7.126707
  C      -4.443838     -6.936574      6.964858
  H      -4.174962     -2.143381     -0.500689
  H      -3.149668     -0.706358     -0.290798
  H      -2.408427     -2.262480     -0.700013
  H      -3.869598     -1.456757      1.879664
  H      -1.621034     -0.508046      1.675893
  H      -1.863815     -1.556217      3.085328
  H      -0.618586     -3.557373      3.415658
  H       1.343197     -4.962579      2.821117
  H       3.070887     -4.813792     -0.491075
  H       2.817687     -5.808549      0.979170
  H       1.820349     -2.726831     -0.826493
  H      -0.128085     -1.323026     -0.226730
  H      -8.611142     -5.008912      5.543075
  H      -8.219554     -6.309998      4.405253
  H      -7.088049     -5.900514      5.722463
  H      -6.796546     -3.611058      4.740731
  H      -7.525659     -3.174272      2.397916
  H      -8.468001     -4.677288      2.408223
  H     -10.700468     -4.686932      3.311387
  H     -12.562358     -3.499523      4.435666
  H     -12.397742      0.023831      5.588716
  H     -13.475290     -1.375717      5.278718
  H      -9.935938     -0.201049      5.305698
  H      -8.076186     -1.384054      4.182533
  H      -1.142318     -3.371710      7.429030
  H      -0.672708     -3.530573      5.721370
  H      -0.883819     -4.981811      6.730739
  H      -3.063142     -2.945499      6.016557
  H      -4.721220     -4.334819      6.962985
  H      -3.470293     -3.966808      8.165417
  H      -1.823718     -5.843043      8.833557
  H      -1.510872     -8.283206      9.100057
  H      -3.926647    -10.848786      7.989180
  H      -2.392615    -10.550175      8.870664
  H      -4.986526     -9.002768      6.664619
  H      -5.282351     -6.558158      6.378091
  N      -4.685210     -2.209819      4.139651
  H      -5.479292     -1.649451      3.812395
  H      -4.157389     -1.653496      4.819291
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961065713343
  N      -3.368373     -3.469592      1.743209
  C      -2.880325     -4.470592      0.790130
  C      -2.547344     -5.737433      1.548613
  N      -3.602498     -5.978160      2.560405
  C      -4.825820     -6.542450      1.937417
  C      -6.011188     -6.282847      2.844035
  N      -5.902731     -4.936890      3.402071
  Mo     -4.205167     -3.965736      3.455173
  N      -2.995201     -4.650240      4.835783
  C      -2.274628     -5.912447      4.609904
  C      -3.096987     -6.797245      3.691283
  H      -2.113038     -6.449648      5.554908
  H      -1.276062     -5.713227      4.181420
  H      -3.962042     -7.181146      4.246385
  H      -2.514351     -7.656276      3.318388
  H      -6.943542     -6.401957      2.266835
  H      -6.049842     -7.025717      3.661572
  H      -4.973490     -6.023621      0.980684
  H      -4.698456     -7.618248      1.730609
  H      -1.968211     -4.116875      0.288664
  H      -3.630723     -4.653518      0.000137
  H      -1.599632     -5.591130      2.081300
  H      -2.443545     -6.610649      0.882685
  C      -3.191942     -1.785331     -0.107602
  C      -3.075001     -2.052292      1.393288
  C      -1.730825     -1.560961      1.997719
  C      -0.516592     -2.363760      1.621759
  C      -0.073439     -3.400555      2.456075
  C       1.021912     -4.188201      2.108603
  C       1.713235     -3.955469      0.912254
  C       2.903322     -4.781419      0.546632
  Cl      4.427168     -4.101061      1.284251
  C       1.287878     -2.908424      0.083730
  C       0.191101     -2.122739      0.434255
  C      -7.791094     -5.483171      4.986302
  C      -7.118957     -4.440803      4.094296
  C      -8.100611     -3.858650      3.042811
  C      -9.255436     -3.131644      3.677864
  C     -10.527789     -3.711596      3.759837
  C     -11.578287     -3.047051      4.391543
  C     -11.383729     -1.781766      4.958309
  C     -12.501847     -1.078520      5.655275
  Cl    -12.500798     -1.459018      7.442052
  C     -10.114780     -1.192457      4.869800
  C      -9.068154     -1.859413      4.238899
  C      -1.284283     -3.977242      6.529346
  C      -2.764254     -3.995011      6.141646
  C      -3.690520     -4.551227      7.262619
  C      -3.554510     -6.021565      7.546060
  C      -2.513884     -6.529078      8.339364
  C      -2.341196     -7.903274      8.498275
  C      -3.215143     -8.810416      7.884863
  C      -2.998234    -10.282224      8.005346
  Cl     -2.057439    -10.911400      6.567516
  C      -4.290194     -8.308008      7.140192
  C      -4.454020     -6.935345      6.976978
  H      -4.159086     -2.137508     -0.492211
  H      -3.132218     -0.701788     -0.279692
  H      -2.392559     -2.257856     -0.692321
  H      -3.851017     -1.454183      1.889484
  H      -1.603159     -0.510546      1.691668
  H      -1.841153     -1.569907      3.093212
  H      -0.602355     -3.583948      3.393794
  H       1.357740     -4.984113      2.777780
  H       3.079625     -4.795512     -0.534252
  H       2.828824     -5.806797      0.925205
  H       1.831845     -2.701034     -0.840398
  H      -0.112565     -1.302142     -0.219016
  H      -8.611597     -5.009010      5.540399
  H      -8.219178     -6.309986      4.402641
  H      -7.087403     -5.898693      5.719214
  H      -6.797831     -3.610033      4.737120
  H      -7.531344     -3.172870      2.395971
  H      -8.473418     -4.676864      2.407708
  H     -10.698242     -4.697128      3.320659
  H     -12.562947     -3.516141      4.447804
  H     -12.412943      0.011205      5.589308
  H     -13.483757     -1.395508      5.288272
  H      -9.950734     -0.202193      5.300403
  H      -8.088242     -1.378611      4.173319
  H      -1.151869     -3.373749      7.437875
  H      -0.680264     -3.525847      5.730370
  H      -0.890614     -4.980974      6.734179
  H      -3.071346     -2.945192      6.021645
  H      -4.728489     -4.333484      6.968224
  H      -3.477723     -3.964833      8.170857
  H      -1.827313     -5.840933      8.836142
  H      -1.515368     -8.280363      9.105351
  H      -3.937283    -10.845898      8.005077
  H      -2.402190    -10.547039      8.884780
  H      -4.997674     -9.001773      6.680114
  H      -5.293649     -6.557056      6.391798
  N      -4.686115     -2.205974      4.135726
  H      -5.465671     -1.637325      3.788831
  H      -4.165852     -1.653397      4.823970
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961079189353
  N      -3.373157     -3.470523      1.740041
  C      -2.884781     -4.470835      0.786116
  C      -2.550764     -5.737912      1.543411
  N      -3.604987     -5.980705      2.555739
  C      -4.828323     -6.546151      1.933813
  C      -6.013550     -6.287936      2.841191
  N      -5.905089     -4.942356      3.400007
  Mo     -4.208555     -3.969212      3.451890
  N      -2.994586     -4.651852      4.830325
  C      -2.273691     -5.913582      4.603037
  C      -3.097557     -6.798882      3.686506
  H      -2.109652     -6.450286      5.547877
  H      -1.276123     -5.713802      4.172463
  H      -3.961740     -7.182264      4.243375
  H      -2.515508     -7.658279      3.313506
  H      -6.946273     -6.406888      2.264650
  H      -6.051366     -7.031525      3.658068
  H      -4.977437     -6.027695      0.977104
  H      -4.699849     -7.621810      1.726849
  H      -1.973461     -4.115725      0.284200
  H      -3.635440     -4.654123     -0.003581
  H      -1.602830     -5.591814      2.075632
  H      -2.446689     -6.610265      0.876375
  C      -3.197147     -1.788227     -0.112672
  C      -3.083202     -2.053070      1.388842
  C      -1.741417     -1.557680      1.995503
  C      -0.525199     -2.361244      1.628043
  C      -0.085898     -3.395111      2.468311
  C       1.011944     -4.183067      2.129356
  C       1.709536     -3.953745      0.935934
  C       2.902483     -4.779732      0.579624
  Cl      4.421790     -4.094039      1.321595
  C       1.287721     -2.909854      0.101501
  C       0.188646     -2.123612      0.443568
  C      -7.791871     -5.486835      4.987106
  C      -7.121167     -4.445941      4.092124
  C      -8.103484     -3.865299      3.040449
  C      -9.255153     -3.133608      3.675797
  C     -10.527192     -3.713097      3.767791
  C     -11.574290     -3.044995      4.401397
  C     -11.376494     -1.776555      4.960320
  C     -12.490599     -1.069417      5.659843
  Cl    -12.479099     -1.439810      7.448665
  C     -10.108015     -1.187882      4.861641
  C      -9.064717     -1.858450      4.228906
  C      -1.276841     -3.977236      6.515537
  C      -2.758299     -3.994612      6.133820
  C      -3.680673     -4.548910      7.259364
  C      -3.546607     -6.019588      7.542200
  C      -2.504305     -6.529467      8.332004
  C      -2.333780     -7.904078      8.489889
  C      -3.211678     -8.809398      7.879084
  C      -2.997401    -10.281687      7.998507
  Cl     -2.062233    -10.913076      6.557899
  C      -4.288077     -8.304539      7.137983
  C      -4.449769     -6.931458      6.975728
  H      -4.162013     -2.144435     -0.499466
  H      -3.141010     -0.704661     -0.285854
  H      -2.394273     -2.258390     -0.694634
  H      -3.861638     -1.455998      1.882532
  H      -1.613615     -0.508508      1.685307
  H      -1.855971     -1.561383      3.090645
  H      -0.619920     -3.575683      3.403769
  H       1.345077     -4.976377      2.803076
  H       3.084096     -4.798278     -0.500338
  H       2.827592     -5.803617      0.962196
  H       1.836087     -2.705517     -0.820758
  H      -0.112505     -1.305857     -0.214529
  H      -8.613052     -5.012501      5.540033
  H      -8.218781     -6.316069      4.405959
  H      -7.087193     -5.899023      5.721096
  H      -6.799840     -3.613702      4.733009
  H      -7.533522     -3.182409      2.391112
  H      -8.479966     -4.684076      2.408239
  H     -10.699796     -4.701217      3.335184
  H     -12.558783     -3.513534      4.465344
  H     -12.402172      0.019942      5.587233
  H     -13.474635     -1.388493      5.300334
  H      -9.941673     -0.195287      5.286081
  H      -8.084937     -1.378298      4.155252
  H      -1.140811     -3.373799      7.423609
  H      -0.675535     -3.525974      5.714202
  H      -0.882609     -4.981053      6.718987
  H      -3.065402     -2.944847      6.013458
  H      -4.719421     -4.328759      6.969355
  H      -3.463141     -3.963219      8.166946
  H      -1.814758     -5.842865      8.826864
  H      -1.506485     -8.282963      9.093909
  H      -3.937624    -10.843409      8.000968
  H      -2.399231    -10.547917      8.876099
  H      -4.998133     -8.996900      6.679652
  H      -5.290208     -6.551159      6.392925
  N      -4.690368     -2.210397      4.134080
  H      -5.473104     -1.643981      3.790517
  H      -4.173499     -1.659386      4.826122
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961082488120
  N      -3.374612     -3.468013      1.737804
  C      -2.887087     -4.468252      0.782858
  C      -2.553780     -5.735932      1.539257
  N      -3.608123     -5.979394      2.551476
  C      -4.830758     -6.545558      1.928703
  C      -6.016661     -6.288202      2.835356
  N      -5.908056     -4.942863      3.394743
  Mo     -4.212490     -3.968259      3.447962
  N      -2.998060     -4.649966      4.826494
  C      -2.276879     -5.911725      4.599016
  C      -3.100648     -6.797235      3.682802
  H      -2.111749     -6.448159      5.543786
  H      -1.279554     -5.711860      4.167900
  H      -3.964777     -7.180275      4.240095
  H      -2.518863     -7.657035      3.310348
  H      -6.949339     -6.406889      2.258756
  H      -6.054744     -7.032519      3.651554
  H      -4.979703     -6.026922      0.971989
  H      -4.701260     -7.620964      1.721166
  H      -1.975467     -4.113462      0.281300
  H      -3.637539     -4.650475     -0.007276
  H      -1.605630     -5.590720      2.071390
  H      -2.449722     -6.607676      0.871427
  C      -3.190082     -1.782945     -0.111676
  C      -3.080275     -2.050651      1.389565
  C      -1.738270     -1.560117      1.999738
  C      -0.523477     -2.366206      1.633231
  C      -0.088085     -3.402609      2.472620
  C       1.008818     -4.192246      2.134515
  C       1.709357     -3.962254      0.942899
  C       2.901472     -4.789852      0.587588
  Cl      4.420818     -4.107069      1.332346
  C       1.291286     -2.916085      0.109266
  C       0.193196     -2.128007      0.450572
  C      -7.792680     -5.488062      4.983850
  C      -7.123446     -4.446565      4.088309
  C      -8.106358     -3.864859      3.037756
  C      -9.257535     -3.134299      3.675509
  C     -10.530552     -3.712322      3.764308
  C     -11.576890     -3.045620      4.400829
  C     -11.377289     -1.780107      4.966042
  C     -12.490252     -1.074801      5.669236
  Cl    -12.478466     -1.453545      7.456365
  C     -10.107851     -1.192928      4.870443
  C      -9.065333     -1.862057      4.234788
  C      -1.278626     -3.972310      6.508356
  C      -2.760689     -3.991001      6.128978
  C      -3.681228     -4.545150      7.256168
  C      -3.544833     -6.015425      7.540617
  C      -2.500728     -6.523064      8.329703
  C      -2.328182     -7.897308      8.489017
  C      -3.205944     -8.804610      7.880574
  C      -2.989397    -10.276522      8.001111
  Cl     -2.053954    -10.907946      6.560680
  C      -4.284065     -8.301943      7.140507
  C      -4.447676     -6.929200      6.976707
  H      -4.155072     -2.135654     -0.501536
  H      -3.130657     -0.699166     -0.282711
  H      -2.387020     -2.253983     -0.692695
  H      -3.857829     -1.451913      1.882718
  H      -1.606794     -0.510647      1.692065
  H      -1.855319     -1.565364      3.094704
  H      -0.624172     -3.583418      3.406874
  H       1.339132     -4.987387      2.807548
  H       3.084565     -4.807742     -0.492168
  H       2.824488     -5.814046      0.968993
  H       1.841626     -2.711588     -0.811832
  H      -0.105409     -1.308849     -0.206997
  H      -8.613211     -5.014365      5.538326
  H      -8.220316     -6.317406      4.403301
  H      -7.086292     -5.900012      5.716433
  H      -6.801696     -3.614392      4.728957
  H      -7.536669     -3.180170      2.389942
  H      -8.483110     -4.681946      2.403561
  H     -10.704426     -4.698253      3.327126
  H     -12.562169     -3.512959      4.461998
  H     -12.400453      0.014793      5.601613
  H     -13.474865     -1.390881      5.308582
  H      -9.940002     -0.202668      5.299848
  H      -8.084603     -1.383256      4.164231
  H      -1.141481     -3.368651      7.416183
  H      -0.678803     -3.520828      5.705909
  H      -0.883340     -4.975802      6.711423
  H      -3.068757     -2.941610      6.008087
  H      -4.720589     -4.326842      6.966630
  H      -3.464632     -3.958246      8.163186
  H      -1.811430     -5.834948      8.822932
  H      -1.499433     -8.274357      9.092257
  H      -3.928938    -10.839421      8.004522
  H      -2.390553    -10.541085      8.878782
  H      -4.994151     -8.995824      6.684397
  H      -5.289801     -6.550909      6.394979
  N      -4.695081     -2.209350      4.129337
  H      -5.474177     -1.641096      3.780381
  H      -4.182515     -1.659463      4.825464
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961084963940
  N      -3.374734     -3.470900      1.743560
  C      -2.886794     -4.470840      0.788065
  C      -2.553181     -5.738832      1.543571
  N      -3.607379     -5.983632      2.555722
  C      -4.829338     -6.550818      1.932772
  C      -6.015618     -6.294583      2.839274
  N      -5.907030     -4.949603      3.399617
  Mo     -4.212417     -3.973152      3.453074
  N      -2.994804     -4.652897      4.830171
  C      -2.274475     -5.915280      4.602204
  C      -3.099473     -6.800783      3.687460
  H      -2.108234     -6.451412      5.546947
  H      -1.277462     -5.716050      4.170008
  H      -3.963484     -7.182332      4.246068
  H      -2.518902     -7.661673      3.315628
  H      -6.948194     -6.412807      2.262473
  H      -6.053993     -7.039814      3.654642
  H      -4.978619     -6.032150      0.976047
  H      -4.698743     -7.626003      1.724798
  H      -1.975164     -4.115479      0.286884
  H      -3.636845     -4.652890     -0.002464
  H      -1.604806     -5.594271      2.075592
  H      -2.448806     -6.609785      0.874762
  C      -3.196309     -1.786950     -0.107859
  C      -3.085233     -2.053051      1.393565
  C      -1.743729     -1.558349      2.001630
  C      -0.527757     -2.361771      1.633193
  C      -0.090029     -3.399433      2.469996
  C       1.008074     -4.186301      2.129286
  C       1.707558     -3.952240      0.937783
  C       2.900962     -4.776833      0.579935
  Cl      4.419935     -4.091391      1.323229
  C       1.287020     -2.905006      0.106688
  C       0.187623     -2.119704      0.450544
  C      -7.793972     -5.492022      4.986064
  C      -7.123644     -4.451712      4.089978
  C      -8.104126     -3.870696      3.036588
  C      -9.254454     -3.136280      3.671683
  C     -10.527656     -3.713524      3.764987
  C     -11.572960     -3.043404      4.399664
  C     -11.372197     -1.775070      4.958415
  C     -12.483840     -1.066093      5.660014
  Cl    -12.468402     -1.435241      7.449182
  C     -10.102786     -1.188630      4.857929
  C      -9.061249     -1.861173      4.224095
  C      -1.271632     -3.976760      6.509320
  C      -2.754085     -3.992055      6.131239
  C      -3.674512     -4.542847      7.260278
  C      -3.542716     -6.013927      7.543000
  C      -2.500195     -6.526041      8.331392
  C      -2.331859     -7.901149      8.488372
  C      -3.212532     -8.804782      7.878385
  C      -3.000276    -10.277569      7.995920
  Cl     -2.067378    -10.909026      6.553750
  C      -4.289107     -8.297516      7.139186
  C      -4.448286     -6.923984      6.977461
  H      -4.159982     -2.143354     -0.497718
  H      -3.140958     -0.703006     -0.279483
  H      -2.391283     -2.255203     -0.688450
  H      -3.863928     -1.455565      1.886550
  H      -1.615208     -0.508749      1.693144
  H      -1.859324     -1.562851      3.096812
  H      -0.625195     -3.583291      3.404166
  H       1.340497     -4.982486      2.800118
  H       3.082520     -4.793284     -0.500136
  H       2.826738     -5.801641      0.960306
  H       1.836194     -2.697548     -0.814489
  H      -0.113343     -1.299940     -0.205241
  H      -8.616492     -5.018325      5.537674
  H      -8.219116     -6.323373      4.406480
  H      -7.088446     -5.901230      5.721044
  H      -6.803244     -3.618415      4.729767
  H      -7.531871     -3.187942      2.388925
  H      -8.481920     -4.687675      2.402892
  H     -10.702326     -4.701514      3.332720
  H     -12.558386     -3.510050      4.464257
  H     -12.394291      0.023153      5.586292
  H     -13.469151     -1.384155      5.302953
  H      -9.934157     -0.196225      5.282148
  H      -8.080480     -1.382977      4.149432
  H      -1.132423     -3.372953      7.416791
  H      -0.670931     -3.527282      5.706415
  H      -0.878656     -4.981092      6.712896
  H      -3.059530     -2.942032      6.009338
  H      -4.713631     -4.320539      6.972677
  H      -3.454576     -3.957503      8.167474
  H      -1.808678     -5.840763      8.825586
  H      -1.504206     -8.281776      9.090936
  H      -3.941558    -10.837612      7.998649
  H      -2.401890    -10.545626      8.872871
  H      -5.001456     -8.988571      6.682173
  H      -5.288815     -6.541922      6.395889
  N      -4.695575     -2.215151      4.135672
  H      -5.477249     -1.648963      3.788985
  H      -4.186099     -1.665790      4.834498
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961086969530
  N      -3.373262     -3.469975      1.742998
  C      -2.886191     -4.470256      0.787493
  C      -2.553813     -5.738703      1.542861
  N      -3.608585     -5.982701      2.554507
  C      -4.830297     -6.549469      1.930829
  C      -6.016884     -6.292853      2.836775
  N      -5.907666     -4.948229      3.397563
  Mo     -4.212988     -3.971941      3.451576
  N      -2.995978     -4.651779      4.829141
  C      -2.276557     -5.914682      4.601555
  C      -3.101857     -6.799833      3.686700
  H      -2.110809     -6.450810      5.546413
  H      -1.279303     -5.716174      4.169538
  H      -3.966475     -7.180467      4.244981
  H      -2.521831     -7.661333      3.315434
  H      -6.949286     -6.410299      2.259491
  H      -6.056127     -7.038317      3.651888
  H      -4.978823     -6.030656      0.974084
  H      -4.699908     -7.624676      1.722813
  H      -1.974073     -4.115738      0.286586
  H      -3.636273     -4.651366     -0.003204
  H      -1.605436     -5.595148      2.075089
  H      -2.450059     -6.609612      0.873885
  C      -3.191633     -1.785665     -0.107652
  C      -3.081324     -2.052516      1.393711
  C      -1.739390     -1.559727      2.002471
  C      -0.524057     -2.363827      1.633397
  C      -0.087230     -3.402489      2.469284
  C       1.010237     -4.189942      2.128001
  C       1.709984     -3.955471      0.936748
  C       2.902693     -4.780778      0.578276
  Cl      4.422319     -4.096788      1.321546
  C       1.290445     -2.907145      0.106588
  C       0.191667     -2.121274      0.451053
  C      -7.794293     -5.491707      4.983941
  C      -7.123806     -4.450509      4.089087
  C      -8.104458     -3.867724      3.036943
  C      -9.255669     -3.136027      3.673571
  C     -10.528598     -3.714228      3.763868
  C     -11.574862     -3.046679      4.399605
  C     -11.375352     -1.780049      4.962508
  C     -12.488102     -1.073869      5.665141
  Cl    -12.473831     -1.447972      7.453273
  C     -10.106155     -1.192652      4.865178
  C      -9.063665     -1.862615      4.230253
  C      -1.271991     -3.975788      6.507628
  C      -2.754503     -3.990504      6.129818
  C      -3.674909     -4.540249      7.259280
  C      -3.543420     -6.011139      7.543023
  C      -2.500451     -6.522986      8.330917
  C      -2.332321     -7.898002      8.488633
  C      -3.213576     -8.801796      7.879847
  C      -3.001570    -10.274543      7.998233
  Cl     -2.069570    -10.907031      6.555999
  C      -4.290591     -8.294766      7.141149
  C      -4.449629     -6.921317      6.978799
  H      -4.155628     -2.140546     -0.498017
  H      -3.134783     -0.701721     -0.278733
  H      -2.387059     -2.254705     -0.688190
  H      -3.859341     -1.454161      1.886670
  H      -1.609852     -0.509972      1.694948
  H      -1.855120     -1.565135      3.097592
  H      -0.622645     -3.586677      3.403213
  H       1.341906     -4.987037      2.798098
  H       3.084023     -4.796894     -0.501827
  H       2.827801     -5.805680      0.958225
  H       1.840028     -2.699138     -0.814193
  H      -0.108327     -1.300443     -0.203806
  H      -8.616186     -5.018380      5.536786
  H      -8.220274     -6.321890      4.403362
  H      -7.088535     -5.902446      5.717784
  H      -6.802824     -3.618188      4.729844
  H      -7.532669     -3.182856      2.391134
  H      -8.481256     -4.683472      2.401111
  H     -10.702330     -4.700927      3.328331
  H     -12.560056     -3.514099      4.461809
  H     -12.399335      0.015636      5.594521
  H     -13.472865     -1.391691      5.306400
  H      -9.938448     -0.201517      5.292667
  H      -8.083087     -1.383691      4.158215
  H      -1.132327     -3.372115      7.415090
  H      -0.671296     -3.526489      5.704677
  H      -0.879381     -4.980295      6.711056
  H      -3.059301     -2.940343      6.007471
  H      -4.713998     -4.317972      6.971667
  H      -3.454701     -3.954284      8.166016
  H      -1.808376     -5.837567      8.824069
  H      -1.504351     -8.278431      9.090854
  H      -3.942974    -10.834359      8.001796
  H      -2.402798    -10.542170      8.875035
  H      -5.003427     -8.985908      6.685098
  H      -5.290535     -6.539433      6.397696
  N      -4.695407     -2.213091      4.132853
  H      -5.472909     -1.644507      3.780748
  H      -4.187931     -1.664351      4.833593
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961088477778
  N      -3.372867     -3.469297      1.744858
  C      -2.886479     -4.469289      0.788763
  C      -2.554153     -5.738332      1.543378
  N      -3.609103     -5.982628      2.554718
  C      -4.830097     -6.549973      1.930248
  C      -6.017018     -6.294115      2.835907
  N      -5.907843     -4.950032      3.397717
  Mo     -4.213858     -3.972335      3.452341
  N      -2.995125     -4.651071      4.828977
  C      -2.277140     -5.914802      4.601863
  C      -3.102946     -6.799651      3.687135
  H      -2.111943     -6.450947      5.546847
  H      -1.279611     -5.717368      4.169926
  H      -3.967927     -7.179434      4.245427
  H      -2.523520     -7.661730      3.316288
  H      -6.949196     -6.411038      2.258110
  H      -6.056707     -7.040195      3.650416
  H      -4.978368     -6.030798      0.973679
  H      -4.698963     -7.625011      1.721873
  H      -1.974175     -4.115051      0.287959
  H      -3.636791     -4.649473     -0.001888
  H      -1.605687     -5.595253      2.075513
  H      -2.450562     -6.608847      0.873865
  C      -3.189284     -1.783504     -0.103990
  C      -3.078708     -2.051982      1.397099
  C      -1.736111     -1.561211      2.005993
  C      -0.521462     -2.365434      1.634853
  C      -0.085025     -3.405872      2.468508
  C       1.011654     -4.193500      2.125317
  C       1.711025     -3.957400      0.934173
  C       2.902802     -4.783094      0.573592
  Cl      4.423745     -4.100630      1.315586
  C       1.292020     -2.907154      0.106237
  C       0.193965     -2.121163      0.452672
  C      -7.796069     -5.495639      4.981368
  C      -7.124372     -4.452897      4.089312
  C      -8.104114     -3.867904      3.037610
  C      -9.256140     -3.137936      3.674739
  C     -10.529128     -3.716246      3.762141
  C     -11.576207     -3.049950      4.397807
  C     -11.377502     -1.784509      4.963441
  C     -12.491330     -1.079682      5.665692
  Cl    -12.479266     -1.456540      7.453264
  C     -10.108149     -1.196962      4.869140
  C      -9.064852     -1.865672      4.234323
  C      -1.267083     -3.975883      6.504102
  C      -2.750119     -3.988041      6.128181
  C      -3.669934     -4.533981      7.259821
  C      -3.541913     -6.005061      7.544084
  C      -2.499023     -6.519460      8.330276
  C      -2.333935     -7.894894      8.487454
  C      -3.218114     -8.796433      7.879765
  C      -3.009120    -10.269700      7.997231
  Cl     -2.080620    -10.903263      6.553256
  C      -4.295186     -8.286752      7.142944
  C      -4.451226     -6.912925      6.981244
  H      -4.153704     -2.136885     -0.494543
  H      -3.131346     -0.699430     -0.273842
  H      -2.385364     -2.252750     -0.685224
  H      -3.855789     -1.453133      1.890906
  H      -1.606056     -0.511108      1.699916
  H      -1.851142     -1.568348      3.101127
  H      -0.620212     -3.591397      3.402262
  H       1.342902     -4.992195      2.793675
  H       3.082846     -4.798473     -0.506724
  H       2.827739     -5.808217      0.952861
  H       1.841575     -2.697571     -0.814170
  H      -0.105458     -1.298566     -0.200192
  H      -8.618135     -5.023142      5.534640
  H      -8.221973     -6.324261      4.398579
  H      -7.091104     -5.908470      5.714741
  H      -6.803659     -3.621855      4.731840
  H      -7.532014     -3.181449      2.393790
  H      -8.479786     -4.682415      2.399558
  H     -10.702389     -4.701975      3.324293
  H     -12.561422     -3.517553      4.457846
  H     -12.402750      0.009943      5.596867
  H     -13.475534     -1.397201      5.305209
  H      -9.940955     -0.206699      5.298773
  H      -8.084190     -1.386643      4.164783
  H      -1.125063     -3.371345      7.410585
  H      -0.666415     -3.528790      5.699973
  H      -0.876328     -4.980948      6.708298
  H      -3.052316     -2.937268      6.004356
  H      -4.708968     -4.309303      6.974031
  H      -3.446199     -3.947819      8.165554
  H      -1.804525     -5.835754      8.822322
  H      -1.506057     -8.277426      9.088431
  H      -3.951713    -10.827487      8.001880
  H      -2.409644    -10.539057      8.873001
  H      -5.010459     -8.976019      6.687943
  H      -5.292082     -6.528845      6.401572
  N      -4.696664     -2.213353      4.133264
  H      -5.469767     -1.642534      3.775103
  H      -4.193690     -1.666059      4.838342
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961091635879
  N      -3.372484     -3.470115      1.747956
  C      -2.886465     -4.469490      0.791117
  C      -2.553810     -5.739262      1.544724
  N      -3.608735     -5.984212      2.555894
  C      -4.828756     -6.552709      1.930652
  C      -6.015953     -6.298353      2.836336
  N      -5.906760     -4.955223      3.400033
  Mo     -4.214058     -3.974759      3.454386
  N      -2.990789     -4.650700      4.828483
  C      -2.275682     -5.916150      4.602451
  C      -3.102992     -6.800711      3.688757
  H      -2.111085     -6.451849      5.547842
  H      -1.277853     -5.720981      4.170074
  H      -3.968279     -7.178688      4.247798
  H      -2.524889     -7.663996      3.318664
  H      -6.947991     -6.414428      2.258105
  H      -6.055960     -7.045637      3.649712
  H      -4.977184     -6.032943      0.974444
  H      -4.696245     -7.627433      1.721629
  H      -1.973954     -4.115275      0.290600
  H      -3.636888     -4.648691      0.000401
  H      -1.605129     -5.596628      2.076495
  H      -2.450399     -6.609219      0.874466
  C      -3.188377     -1.782766     -0.099177
  C      -3.076940     -2.052823      1.401607
  C      -1.733799     -1.563218      2.010131
  C      -0.519452     -2.366758      1.636404
  C      -0.082894     -3.409254      2.467148
  C       1.013437     -4.196237      2.121584
  C       1.712346     -3.957386      0.930728
  C       2.903644     -4.782606      0.567589
  Cl      4.425734     -4.100438      1.307521
  C       1.293320     -2.904953      0.105653
  C       0.195563     -2.119672      0.454535
  C      -7.799945     -5.504034      4.976674
  C      -7.124151     -4.458576      4.090985
  C      -8.100615     -3.867791      3.039546
  C      -9.254426     -3.140989      3.676990
  C     -10.527670     -3.719366      3.758228
  C     -11.576329     -3.055713      4.394039
  C     -11.379018     -1.792959      4.965873
  C     -12.494802     -1.091108      5.667979
  Cl    -12.486871     -1.474495      7.454183
  C     -10.109282     -1.205259      4.877865
  C      -9.064428     -1.871330      4.242959
  C      -1.254196     -3.978373      6.496971
  C      -2.738133     -3.983463      6.124253
  C      -3.657840     -4.519865      7.260248
  C      -3.539306     -5.991575      7.545133
  C      -2.498921     -6.512859      8.329912
  C      -2.342101     -7.889421      8.485702
  C      -3.232121     -8.784946      7.877905
  C      -3.031520    -10.259573      7.993280
  Cl     -2.109224    -10.896336      6.546803
  C      -4.306874     -8.268146      7.142589
  C      -4.454627     -6.893292      6.982329
  H      -4.153178     -2.134978     -0.489707
  H      -3.129833     -0.698530     -0.267752
  H      -2.385064     -2.251880     -0.681318
  H      -3.853238     -1.453849      1.896494
  H      -1.603998     -0.512707      1.705410
  H      -1.847711     -1.572229      3.105311
  H      -0.617794     -3.597071      3.400546
  H       1.344713     -4.996784      2.787672
  H       3.081948     -4.797257     -0.513010
  H       2.829352     -5.807942      0.946371
  H       1.842736     -2.692898     -0.814233
  H      -0.103785     -1.295064     -0.195796
  H      -8.622374     -5.032603      5.530258
  H      -8.226015     -6.329027      4.388942
  H      -7.097565     -5.921850      5.709620
  H      -6.803672     -3.630686      4.737665
  H      -7.526725     -3.178010      2.400898
  H      -8.473909     -4.679029      2.395953
  H     -10.700051     -4.703004      3.315429
  H     -12.561699     -3.523513      4.449418
  H     -12.406500     -0.001215      5.603364
  H     -13.477996     -1.407700      5.304002
  H      -9.942968     -0.217019      5.312387
  H      -8.083480     -1.392249      4.178643
  H      -1.106980     -3.371242      7.400844
  H      -0.652526     -3.537544      5.690227
  H      -0.868696     -4.984854      6.704123
  H      -3.033552     -2.931186      5.996517
  H      -4.696274     -4.288342      6.977959
  H      -3.426196     -3.933994      8.164150
  H      -1.799720     -5.833701      8.821520
  H      -1.516103     -8.277576      9.085627
  H      -3.977310    -10.811890      7.998808
  H      -2.432143    -10.533540      8.867662
  H      -5.026706     -8.952544      6.687494
  H      -5.293120     -6.503325      6.403211
  N      -4.697955     -2.216029      4.135522
  H      -5.465264     -1.642593      3.769100
  H      -4.203164     -1.671254      4.848256
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961104440973
  N      -3.373321     -3.473838      1.758552
  C      -2.887528     -4.470708      0.799090
  C      -2.552157     -5.742299      1.549472
  N      -3.606224     -5.990586      2.560698
  C      -4.823621     -6.562709      1.933773
  C      -6.011312     -6.313817      2.840222
  N      -5.902734     -4.973567      3.410026
  Mo     -4.213898     -3.984566      3.462791
  N      -2.975298     -4.651766      4.827820
  C      -2.268716     -5.922278      4.604821
  C      -3.100520     -6.805877      3.694188
  H      -2.106072     -6.456706      5.551418
  H      -1.270013     -5.733842      4.171172
  H      -3.966131     -7.179411      4.255715
  H      -2.525892     -7.672063      3.325502
  H      -6.943064     -6.427755      2.261047
  H      -6.051389     -7.064965      3.649983
  H      -4.973420     -6.040973      0.978895
  H      -4.686673     -7.636380      1.722497
  H      -1.975236     -4.115245      0.298908
  H      -3.638498     -4.648053      0.008600
  H      -1.602855     -5.599798      2.079939
  H      -2.448595     -6.610451      0.876931
  C      -3.190632     -1.781015     -0.083029
  C      -3.075501     -2.056140      1.416656
  C      -1.730846     -1.568948      2.023386
  C      -0.516870     -2.369187      1.641094
  C      -0.078751     -3.417781      2.462653
  C       1.017237     -4.201644      2.109410
  C       1.714252     -3.953366      0.919408
  C       2.904969     -4.775693      0.548106
  Cl      4.429707     -4.093397      1.282505
  C       1.293785     -2.894618      0.103325
  C       0.196280     -2.112639      0.460048
  C      -7.813231     -5.531941      4.962652
  C      -7.123401     -4.478465      4.097643
  C      -8.088147     -3.869564      3.045846
  C      -9.247132     -3.150393      3.682301
  C     -10.521728     -3.727507      3.744607
  C     -11.574900     -3.070248      4.379634
  C     -11.380917     -1.815439      4.969253
  C     -12.502216     -1.120900      5.669817
  Cl    -12.508503     -1.523250      7.451855
  C     -10.109514     -1.228750      4.900402
  C      -9.060218     -1.888442      4.266448
  C      -1.211048     -3.989311      6.474482
  C      -2.697577     -3.971188      6.112033
  C      -3.616415     -4.476767      7.262087
  C      -3.529126     -5.950203      7.548484
  C      -2.498634     -6.493963      8.330563
  C      -2.369154     -7.873894      8.482055
  C      -3.276972     -8.749527      7.872214
  C      -3.104521    -10.228245      7.981465
  Cl     -2.200199    -10.876236      6.528738
  C      -4.342194     -8.209470      7.139505
  C      -4.462533     -6.831601      6.983617
  H      -4.156587     -2.130635     -0.472751
  H      -3.131326     -0.696235     -0.247685
  H      -2.389154     -2.248976     -0.668551
  H      -3.849807     -1.457781      1.915482
  H      -1.603006     -0.516983      1.723051
  H      -1.840880     -1.584041      3.118776
  H      -0.612436     -3.613405      3.394975
  H       1.349587     -5.007542      2.768397
  H       3.078189     -4.787157     -0.533327
  H       2.833950     -5.802030      0.924644
  H       1.842096     -2.674590     -0.815265
  H      -0.104084     -1.282462     -0.182637
  H      -8.637404     -5.063354      5.515894
  H      -8.239217     -6.345445      4.359168
  H      -7.120287     -5.965384      5.695316
  H      -6.804215     -3.660651      4.757582
  H      -7.507356     -3.171082      2.423065
  H      -8.454536     -4.670740      2.385831
  H     -10.692056     -4.704925      3.287614
  H     -12.561232     -3.537386      4.420654
  H     -12.413414     -0.030411      5.617553
  H     -13.482452     -1.433553      5.294757
  H      -9.945261     -0.246548      5.348988
  H      -8.077958     -1.410396      4.217899
  H      -1.046918     -3.373595      7.369478
  H      -0.606253     -3.569394      5.659181
  H      -0.842739     -5.000053      6.691846
  H      -2.971183     -2.914493      5.971648
  H      -4.652387     -4.222213      6.991367
  H      -3.358765     -3.892990      8.160180
  H      -1.785203     -5.829890      8.822186
  H      -1.550581     -8.280346      9.079975
  H      -4.060697    -10.762310      7.988402
  H      -2.507311    -10.517193      8.852440
  H      -5.075631     -8.877839      6.682433
  H      -5.291721     -6.422516      6.404352
  N      -4.702702     -2.228051      4.146764
  H      -5.455430     -1.648490      3.760008
  H      -4.232491     -1.691267      4.881759
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.960894309821
  N      -3.376179     -3.475660      1.752590
  C      -2.889456     -4.474172      0.793836
  C      -2.552877     -5.743610      1.546232
  N      -3.606360     -5.992471      2.558235
  C      -4.825496     -6.562616      1.932842
  C      -6.013619     -6.312451      2.838307
  N      -5.905056     -4.971227      3.407199
  Mo     -4.214514     -3.985662      3.458725
  N      -2.982050     -4.655619      4.827357
  C      -2.271101     -5.924313      4.604535
  C      -3.100116     -6.807935      3.692100
  H      -2.109243     -6.458351      5.551262
  H      -1.272073     -5.733761      4.172817
  H      -3.965691     -7.184032      4.252314
  H      -2.523236     -7.672537      3.323196
  H      -6.945273     -6.426511      2.259245
  H      -6.053918     -7.063159      3.648528
  H      -4.975675     -6.042404      0.977073
  H      -4.690167     -7.636802      1.722589
  H      -1.979720     -4.116465      0.291126
  H      -3.640899     -4.655931      0.004650
  H      -1.603997     -5.599728      2.077501
  H      -2.448351     -6.612438      0.874670
  C      -3.192100     -1.783842     -0.090215
  C      -3.079962     -2.057586      1.409733
  C      -1.736296     -1.569710      2.018054
  C      -0.521593     -2.369876      1.638402
  C      -0.083744     -3.417157      2.462976
  C       1.014338     -4.200263      2.113212
  C       1.713543     -3.952686      0.924352
  C       2.907131     -4.772945      0.557162
  Cl      4.427947     -4.086913      1.296277
  C       1.292524     -2.896191      0.105099
  C       0.193216     -2.114692      0.458062
  C      -7.812042     -5.527162      4.966070
  C      -7.123810     -4.475524      4.096880
  C      -8.088409     -3.866556      3.044683
  C      -9.244759     -3.142699      3.681165
  C     -10.522241     -3.715233      3.740761
  C     -11.573567     -3.055475      4.376537
  C     -11.374584     -1.802559      4.970152
  C     -12.492901     -1.105208      5.672856
  Cl    -12.501883     -1.513792      7.453503
  C     -10.100735     -1.220878      4.903554
  C      -9.053177     -1.883044      4.268535
  C      -1.229915     -3.985466      6.483097
  C      -2.714543     -3.974805      6.113150
  C      -3.636475     -4.488892      7.258314
  C      -3.537172     -5.961077      7.545809
  C      -2.505787     -6.493671      8.335206
  C      -2.362811     -7.872034      8.489097
  C      -3.258386     -8.757796      7.874294
  C      -3.071557    -10.234405      7.985305
  Cl     -2.150921    -10.875576      6.539328
  C      -4.324232     -8.229215      7.134270
  C      -4.458216     -6.852396      6.975544
  H      -4.157488     -2.135554     -0.480325
  H      -3.133643     -0.699230     -0.256760
  H      -2.389177     -2.251618     -0.674181
  H      -3.855506     -1.459081      1.906726
  H      -1.608160     -0.517328      1.718923
  H      -1.849524     -1.583703      3.113618
  H      -0.619263     -3.611473      3.394574
  H       1.346901     -5.004357      2.774594
  H       3.083766     -4.784280     -0.523846
  H       2.837045     -5.799624      0.933343
  H       1.841505     -2.678109     -0.813818
  H      -0.107706     -1.287381     -0.188294
  H      -8.634698     -5.056024      5.519763
  H      -8.240733     -6.342504      4.366507
  H      -7.117922     -5.958551      5.699199
  H      -6.802659     -3.657032      4.754790
  H      -7.505081     -3.170445      2.421380
  H      -8.459481     -4.666455      2.385549
  H     -10.695399     -4.690978      3.280854
  H     -12.562278     -3.518088      4.414814
  H     -12.398913     -0.014884      5.624393
  H     -13.474524     -1.411850      5.296108
  H      -9.933445     -0.240470      5.355503
  H      -8.068452     -1.409332      4.221404
  H      -1.074174     -3.372204      7.381559
  H      -0.622841     -3.559227      5.672488
  H      -0.856747     -4.994874      6.698876
  H      -2.997056     -2.919812      5.974200
  H      -4.672695     -4.241507      6.980615
  H      -3.390830     -3.904184      8.159084
  H      -1.801657     -5.821851      8.830248
  H      -1.542974     -8.269245      9.091740
  H      -4.022349    -10.778329      7.986321
  H      -2.477229    -10.516604      8.860644
  H      -5.046492     -8.907079      6.672712
  H      -5.287145     -6.452008      6.388855
  N      -4.703961     -2.231081      4.145102
  H      -5.455601     -1.647492      3.762276
  H      -4.231899     -1.702714      4.885080
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961108257472
  N      -3.380790     -3.474699      1.769768
  C      -2.899261     -4.470236      0.805689
  C      -2.561504     -5.744123      1.551605
  N      -3.612328     -5.995324      2.565685
  C      -4.829346     -6.570344      1.940423
  C      -6.017136     -6.324953      2.847631
  N      -5.907997     -4.986462      3.421427
  Mo     -4.221276     -3.992535      3.471496
  N      -2.971232     -4.653697      4.829384
  C      -2.268648     -5.926591      4.606561
  C      -3.104038     -6.809498      3.699120
  H      -2.105778     -6.460617      5.553366
  H      -1.270076     -5.741391      4.171047
  H      -3.968837     -7.180721      4.263688
  H      -2.531553     -7.677229      3.330782
  H      -6.948528     -6.436691      2.267529
  H      -6.057860     -7.078720      3.654829
  H      -4.981671     -6.048480      0.985979
  H      -4.689465     -7.643518      1.728570
  H      -1.989119     -4.113577      0.302710
  H      -3.653359     -4.645772      0.017823
  H      -1.610267     -5.603729      2.079129
  H      -2.460983     -6.610176      0.875946
  C      -3.189629     -1.773531     -0.062413
  C      -3.073681     -2.057245      1.435582
  C      -1.726145     -1.579532      2.042702
  C      -0.514807     -2.378825      1.650480
  C      -0.077526     -3.435332      2.462417
  C       1.017156     -4.217757      2.101598
  C       1.713543     -3.959979      0.913268
  C       2.903050     -4.780521      0.534002
  Cl      4.430790     -4.098972      1.262930
  C       1.293587     -2.893613      0.106603
  C       0.197495     -2.113102      0.470921
  C      -7.834438     -5.542871      4.956943
  C      -7.130334     -4.488365      4.104815
  C      -8.081878     -3.865369      3.049251
  C      -9.245521     -3.148587      3.679822
  C     -10.523486     -3.720560      3.719954
  C     -11.581292     -3.065674      4.349993
  C     -11.388543     -1.818433      4.956413
  C     -12.515027     -1.126481      5.651327
  Cl    -12.540780     -1.543425      7.429868
  C     -10.113646     -1.237065      4.909750
  C      -9.059690     -1.894445      4.280937
  C      -1.188211     -3.996159      6.459976
  C      -2.676352     -3.964828      6.105165
  C      -3.592466     -4.454988      7.264745
  C      -3.514808     -5.928665      7.552144
  C      -2.485778     -6.478386      8.332142
  C      -2.360670     -7.859302      8.478936
  C      -3.271652     -8.729698      7.866067
  C      -3.103427    -10.209318      7.967616
  Cl     -2.205561    -10.852526      6.508525
  C      -4.335897     -8.183729      7.136374
  C      -4.452379     -6.804774      6.985322
  H      -4.158060     -2.116672     -0.452033
  H      -3.125214     -0.688202     -0.221567
  H      -2.391390     -2.242388     -0.651751
  H      -3.843640     -1.456670      1.938912
  H      -1.596890     -0.525363      1.750772
  H      -1.833914     -1.603532      3.138300
  H      -0.610908     -3.637800      3.393392
  H       1.348977     -5.029821      2.753370
  H       3.071251     -4.788952     -0.548293
  H       2.834434     -5.807913      0.908173
  H       1.841369     -2.666359     -0.810631
  H      -0.102123     -1.276976     -0.164477
  H      -8.658702     -5.071190      5.507374
  H      -8.262890     -6.348609      4.344614
  H      -7.150988     -5.987185      5.691990
  H      -6.810156     -3.677608      4.772729
  H      -7.492043     -3.162320      2.440029
  H      -8.442743     -4.658493      2.376377
  H     -10.692600     -4.691900      3.249598
  H     -12.570195     -3.528640      4.374215
  H     -12.422743     -0.035810      5.609024
  H     -13.492217     -1.433322      5.263613
  H      -9.950347     -0.261049      5.372142
  H      -8.074101     -1.421543      4.250954
  H      -1.014146     -3.378226      7.351623
  H      -0.582449     -3.585238      5.640738
  H      -0.828687     -5.009560      6.679812
  H      -2.938359     -2.905904      5.958545
  H      -4.627918     -4.191425      7.000640
  H      -3.322401     -3.871517      8.159269
  H      -1.769079     -5.818064      8.824277
  H      -1.542693     -8.270507      9.074540
  H      -4.061147    -10.740664      7.974610
  H      -2.504502    -10.504498      8.835366
  H      -5.070352     -8.849358      6.676686
  H      -5.279574     -6.390098      6.406514
  N      -4.715334     -2.238398      4.157457
  H      -5.450519     -1.650016      3.750422
  H      -4.274625     -1.716815      4.921089
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961118564932
  N      -3.376512     -3.490532      1.753060
  C      -2.880047     -4.484931      0.798082
  C      -2.529986     -5.749001      1.554730
  N      -3.581248     -6.002425      2.567273
  C      -4.799915     -6.576110      1.944281
  C      -5.985227     -6.331191      2.854899
  N      -5.882690     -4.991485      3.427521
  Mo     -4.194293     -3.999349      3.468244
  N      -2.946459     -4.661183      4.826890
  C      -2.240877     -5.932099      4.608987
  C      -3.069930     -6.817629      3.696693
  H      -2.084063     -6.465079      5.557779
  H      -1.240179     -5.745149      4.179182
  H      -3.932636     -7.199036      4.256688
  H      -2.489239     -7.677826      3.323551
  H      -6.917328     -6.448280      2.276650
  H      -6.020997     -7.083098      3.664105
  H      -4.954088     -6.054856      0.990087
  H      -4.662347     -7.649686      1.732802
  H      -1.972882     -4.121488      0.294211
  H      -3.631037     -4.674538      0.010541
  H      -1.583527     -5.591141      2.085935
  H      -2.416034     -6.620390      0.888079
  C      -3.219938     -1.801107     -0.092593
  C      -3.094752     -2.070522      1.407480
  C      -1.752407     -1.569348      2.008339
  C      -0.531212     -2.356674      1.621436
  C      -0.076897     -3.397424      2.443395
  C       1.025891     -4.169816      2.086712
  C       1.714466     -3.916634      0.892976
  C       2.913978     -4.724866      0.519225
  Cl      4.430608     -4.031382      1.259494
  C       1.277032     -2.866225      0.075694
  C       0.172452     -2.096179      0.435618
  C      -7.821712     -5.573679      4.936025
  C      -7.108734     -4.504128      4.111364
  C      -8.055551     -3.863471      3.062534
  C      -9.218409     -3.150344      3.698085
  C     -10.499479     -3.714662      3.721529
  C     -11.556276     -3.064616      4.357378
  C     -11.359302     -1.830569      4.987190
  C     -12.485099     -1.146155      5.690375
  Cl    -12.531221     -1.610366      7.456654
  C     -10.081114     -1.255798      4.957293
  C      -9.028348     -1.908099      4.322140
  C      -1.168439     -4.011638      6.466562
  C      -2.653490     -3.968399      6.101927
  C      -3.580599     -4.441477      7.259098
  C      -3.537624     -5.916573      7.545899
  C      -2.545203     -6.484632      8.358154
  C      -2.456495     -7.866992      8.516301
  C      -3.368436     -8.719779      7.882225
  C      -3.240573    -10.202300      8.004848
  Cl     -2.318524    -10.887250      6.580442
  C      -4.394076     -8.154241      7.112510
  C      -4.472986     -6.774593      6.949717
  H      -4.185063     -2.159993     -0.475275
  H      -3.169573     -0.716746     -0.261897
  H      -2.418692     -2.265837     -0.680784
  H      -3.873470     -1.479686      1.908347
  H      -1.637214     -0.516020      1.707741
  H      -1.857086     -1.586123      3.103813
  H      -0.603603     -3.597235      3.378875
  H       1.370401     -4.969829      2.746313
  H       3.088848     -4.728936     -0.561869
  H       2.852466     -5.753556      0.890583
  H       1.816746     -2.644103     -0.847236
  H      -0.142388     -1.273575     -0.209651
  H      -8.649821     -5.110405      5.487825
  H      -8.246521     -6.364905      4.303239
  H      -7.148008     -6.035501      5.668945
  H      -6.792781     -3.706904      4.797649
  H      -7.462611     -3.156419      2.461408
  H      -8.416566     -4.648791      2.380778
  H     -10.672355     -4.676070      3.233012
  H     -12.548372     -3.520823      4.366995
  H     -12.381682     -0.055869      5.678153
  H     -13.461600     -1.432717      5.286152
  H      -9.914427     -0.289549      5.437943
  H      -8.040836     -1.439563      4.303817
  H      -0.994542     -3.388412      7.354151
  H      -0.554027     -3.612733      5.648176
  H      -0.820511     -5.026678      6.696512
  H      -2.903972     -2.908898      5.947490
  H      -4.609272     -4.153812      6.995620
  H      -3.295903     -3.865166      8.153855
  H      -1.830167     -5.837438      8.869054
  H      -1.667470     -8.293158      9.139407
  H      -4.210804    -10.709954      7.991474
  H      -2.673633    -10.501552      8.892227
  H      -5.128710     -8.804709      6.632516
  H      -5.265997     -6.344691      6.336984
  N      -4.694937     -2.248263      4.160222
  H      -5.449430     -1.667730      3.778855
  H      -4.229077     -1.720950      4.905060
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961181091900
  N      -3.379157     -3.492376      1.761208
  C      -2.884091     -4.484932      0.802609
  C      -2.532079     -5.751170      1.555416
  N      -3.583194     -6.009076      2.567078
  C      -4.798437     -6.586238      1.940829
  C      -5.986070     -6.347352      2.849847
  N      -5.883952     -5.011198      3.430193
  Mo     -4.200309     -4.009583      3.471494
  N      -2.940150     -4.662998      4.823209
  C      -2.241556     -5.938476      4.608870
  C      -3.073289     -6.822898      3.698297
  H      -2.087609     -6.470106      5.558936
  H      -1.239462     -5.757700      4.179431
  H      -3.937200     -7.200124      4.259536
  H      -2.495264     -7.686027      3.327809
  H      -6.916931     -6.460728      2.268903
  H      -6.024003     -7.104288      3.654183
  H      -4.952882     -6.063582      0.987421
  H      -4.655856     -7.658722      1.727214
  H      -1.977983     -4.119849      0.298175
  H      -3.636159     -4.672830      0.015777
  H      -1.585373     -5.594383      2.086412
  H      -2.417448     -6.620061      0.885622
  C      -3.214136     -1.794742     -0.075309
  C      -3.089601     -2.072207      1.423377
  C      -1.745528     -1.578406      2.025763
  C      -0.525995     -2.364045      1.630404
  C      -0.073286     -3.413248      2.442272
  C       1.028933     -4.183377      2.078898
  C       1.718413     -3.919395      0.888047
  C       2.917357     -4.725205      0.507319
  Cl      4.435808     -4.032784      1.244953
  C       1.282362     -2.860722      0.080575
  C       0.178377     -2.092979      0.447308
  C      -7.836530     -5.602433      4.919042
  C      -7.111782     -4.525882      4.113857
  C      -8.047634     -3.865852      3.067281
  C      -9.213273     -3.158397      3.704187
  C     -10.497180     -3.716793      3.706628
  C     -11.556555     -3.072226      4.344002
  C     -11.359284     -1.849790      4.996209
  C     -12.488036     -1.171709      5.700855
  Cl    -12.548584     -1.660934      7.459956
  C     -10.078080     -1.280951      4.987428
  C      -9.022769     -1.927770      4.350838
  C      -1.137602     -4.017453      6.441207
  C      -2.624190     -3.955902      6.085026
  C      -3.548773     -4.401266      7.255129
  C      -3.528896     -5.875664      7.546622
  C      -2.543521     -6.457849      8.357378
  C      -2.473587     -7.841594      8.513671
  C      -3.397679     -8.680914      7.879003
  C      -3.288782    -10.165222      7.997124
  Cl     -2.379150    -10.857335      6.568091
  C      -4.416626     -8.100500      7.111403
  C      -4.476777     -6.719703      6.950348
  H      -4.180198     -2.149150     -0.459888
  H      -3.160979     -0.709598     -0.238848
  H      -2.413906     -2.258290     -0.665855
  H      -3.865354     -1.480014      1.927538
  H      -1.629357     -0.522958      1.733080
  H      -1.848908     -1.603262      3.121308
  H      -0.601151     -3.621317      3.375124
  H       1.372257     -4.990353      2.730663
  H       3.088751     -4.725322     -0.574371
  H       2.857988     -5.755268      0.875242
  H       1.822797     -2.630078     -0.839879
  H      -0.135201     -1.263700     -0.190044
  H      -8.665689     -5.141587      5.471290
  H      -8.261850     -6.382564      4.272869
  H      -7.171005     -6.078260      5.650446
  H      -6.795870     -3.739415      4.812206
  H      -7.447369     -3.151093      2.482557
  H      -8.404646     -4.638778      2.369333
  H     -10.670214     -4.669016      3.200439
  H     -12.550848     -3.523713      4.337428
  H     -12.381121     -0.081673      5.705008
  H     -13.462454     -1.449276      5.285436
  H      -9.911022     -0.323833      5.485964
  H      -8.032524     -1.464582      4.350091
  H      -0.949874     -3.387941      7.321538
  H      -0.521123     -3.635500      5.616379
  H      -0.803215     -5.035125      6.679648
  H      -2.857567     -2.894076      5.917617
  H      -4.574578     -4.096285      6.999731
  H      -3.244567     -3.825808      8.143836
  H      -1.818209     -5.820804      8.866700
  H      -1.689443     -8.279449      9.134894
  H      -4.265534    -10.660318      7.984486
  H      -2.723677    -10.474512      8.882255
  H      -5.159842     -8.740806      6.630782
  H      -5.262465     -6.277243      6.336747
  N      -4.708193     -2.261092      4.164746
  H      -5.437880     -1.668399      3.754582
  H      -4.281590     -1.751333      4.944342
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961238428751
  N      -3.381300     -3.494604      1.765333
  C      -2.885136     -4.485279      0.804284
  C      -2.530205     -5.752622      1.554537
  N      -3.582020     -6.015771      2.564178
  C      -4.793215     -6.596287      1.933544
  C      -5.983775     -6.364254      2.840266
  N      -5.883252     -5.031884      3.429149
  Mo     -4.205009     -4.019891      3.471205
  N      -2.934531     -4.665146      4.817332
  C      -2.242121     -5.944937      4.608029
  C      -3.074420     -6.828465      3.697388
  H      -2.092873     -6.474960      5.559790
  H      -1.237886     -5.770115      4.180936
  H      -3.939956     -7.202933      4.258201
  H      -2.497560     -7.693568      3.329720
  H      -6.913009     -6.474130      2.256095
  H      -6.023835     -7.126624      3.639271
  H      -4.947445     -6.072067      0.980956
  H      -4.645380     -7.667579      1.717538
  H      -1.980316     -4.117463      0.299741
  H      -3.637308     -4.673301      0.017663
  H      -1.584259     -5.595006      2.086603
  H      -2.412630     -6.619355      0.882440
  C      -3.208796     -1.789561     -0.062771
  C      -3.085622     -2.074084      1.434719
  C      -1.740746     -1.585938      2.039237
  C      -0.522014     -2.369559      1.637622
  C      -0.070417     -3.425070      2.441793
  C       1.031958     -4.192834      2.073876
  C       1.722562     -3.920179      0.885665
  C       2.921629     -4.723507      0.500098
  Cl      4.440638     -4.031509      1.237021
  C       1.287408     -2.855381      0.085618
  C       0.183345     -2.089945      0.457060
  C      -7.847513     -5.637027      4.898428
  C      -7.112534     -4.551329      4.114857
  C      -8.038479     -3.869907      3.073314
  C      -9.205328     -3.167843      3.714077
  C     -10.492787     -3.717794      3.694720
  C     -11.553509     -3.078498      4.335355
  C     -11.353905     -1.870027      5.012666
  C     -12.484248     -1.198069      5.720670
  Cl    -12.560932     -1.718064      7.470301
  C     -10.068938     -1.309727      5.025938
  C      -9.012330     -1.951226      4.386056
  C      -1.110447     -4.021734      6.415311
  C      -2.597871     -3.943242      6.065510
  C      -3.520449     -4.360593      7.247569
  C      -3.524195     -5.833477      7.545467
  C      -2.546249     -6.429606      8.354969
  C      -2.496841     -7.814324      8.511487
  C      -3.434549     -8.639790      7.878282
  C      -3.346566    -10.125528      7.994576
  Cl     -2.451397    -10.828791      6.561727
  C      -4.446292     -8.044422      7.112490
  C      -4.485854     -6.662992      6.951067
  H      -4.175169     -2.140842     -0.449526
  H      -3.153920     -0.703737     -0.221281
  H      -2.408745     -2.251439     -0.654877
  H      -3.859500     -1.481254      1.941296
  H      -1.624004     -0.528654      1.753501
  H      -1.843894     -1.617622      3.134751
  H      -0.599678     -3.639779      3.372163
  H       1.374413     -5.004990      2.719695
  H       3.091089     -4.720115     -0.581918
  H       2.864060     -5.754794      0.864912
  H       1.828677     -2.617957     -0.832649
  H      -0.129351     -1.255768     -0.174337
  H      -8.677235     -5.180266      5.453236
  H      -8.273811     -6.404284      4.237579
  H      -7.189229     -6.128533      5.626058
  H      -6.796630     -3.777288      4.826743
  H      -7.431090     -3.147662      2.505217
  H      -8.393328     -4.628933      2.359078
  H     -10.667468     -4.658920      3.168694
  H     -12.550631     -3.523131      4.311791
  H     -12.371380     -0.108879      5.745018
  H     -13.456988     -1.462708      5.293020
  H      -9.900031     -0.363633      5.544543
  H      -8.018784     -1.495399      4.403361
  H      -0.910331     -3.385060      7.287752
  H      -0.491437     -3.657471      5.584465
  H      -0.789310     -5.041237      6.664017
  H      -2.815476     -2.879981      5.884018
  H      -4.542791     -4.038331      6.999001
  H      -3.197502     -3.785863      8.129926
  H      -1.809621     -5.803058      8.861216
  H      -1.717914     -8.263904      9.130933
  H      -4.330297    -10.606769      7.984396
  H      -2.783180    -10.443876      8.877616
  H      -5.199442     -8.673987      6.632974
  H      -5.264038     -6.207876      6.336918
  N      -4.721973     -2.274736      4.166261
  H      -5.428366     -1.670903      3.731987
  H      -4.333659     -1.782282      4.976255
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961295515785
  N      -3.382498     -3.498067      1.767455
  C      -2.883665     -4.487261      0.805200
  C      -2.525663     -5.754841      1.554196
  N      -3.578571     -6.022901      2.561441
  C      -4.785553     -6.606918      1.926401
  C      -5.979140     -6.381639      2.830599
  N      -5.880593     -5.052944      3.427716
  Mo     -4.208076     -4.030202      3.469614
  N      -2.928318     -4.666858      4.811078
  C      -2.241746     -5.950900      4.608128
  C      -3.073672     -6.834060      3.697075
  H      -2.098073     -6.478692      5.562027
  H      -1.235036     -5.782113      4.184272
  H      -3.940983     -7.206155      4.256916
  H      -2.497334     -7.700891      3.332694
  H      -6.906666     -6.488327      2.243170
  H      -6.021200     -7.149218      3.624434
  H      -4.939482     -6.081460      0.974446
  H      -4.632473     -7.677067      1.708345
  H      -1.980006     -4.116459      0.300977
  H      -3.635160     -4.676567      0.018320
  H      -1.580905     -5.595470      2.087841
  H      -2.404276     -6.619919      0.880615
  C      -3.204462     -1.787246     -0.053926
  C      -3.082510     -2.077209      1.442628
  C      -1.737327     -1.592858      2.048997
  C      -0.518682     -2.373930      1.642357
  C      -0.067367     -3.434236      2.440311
  C       1.035703     -4.199320      2.068913
  C       1.727160     -3.919227      0.882959
  C       2.926844     -4.719801      0.493576
  Cl      4.445730     -4.027443      1.230428
  C       1.292115     -2.849774      0.088899
  C       0.187449     -2.086907      0.464005
  C      -7.856648     -5.673003      4.876238
  C      -7.111004     -4.577735      4.116177
  C      -8.026415     -3.872595      3.081328
  C      -9.194478     -3.176803      3.726799
  C     -10.485634     -3.716771      3.683145
  C     -11.547848     -3.083760      4.327712
  C     -11.345891     -1.891873      5.033403
  C     -12.477987     -1.227176      5.745504
  Cl    -12.573392     -1.783097      7.483128
  C     -10.056998     -1.341699      5.071309
  C      -8.998946     -1.976832      4.427383
  C      -1.085450     -4.025628      6.391372
  C      -2.572954     -3.930234      6.045631
  C      -3.494621     -4.319395      7.238317
  C      -3.523018     -5.790276      7.542897
  C      -2.553598     -6.400776      8.351816
  C      -2.525877     -7.786156      8.508864
  C      -3.477292     -8.596969      7.876806
  C      -3.411402    -10.083850      7.991753
  Cl     -2.531763    -10.799324      6.555205
  C      -4.480796     -7.986137      7.112225
  C      -4.498681     -6.604413      6.950148
  H      -4.170893     -2.136471     -0.442501
  H      -3.148619     -0.700897     -0.208587
  H      -2.404259     -2.247537     -0.647070
  H      -3.855239     -1.484108      1.950901
  H      -1.620776     -0.533989      1.769125
  H      -1.840453     -1.630224      3.144471
  H      -0.597790     -3.654696      3.368495
  H       1.377926     -5.015405      2.709944
  H       3.094972     -4.713243     -0.588660
  H       2.871212     -5.752197      0.855601
  H       1.833995     -2.606527     -0.827512
  H      -0.124969     -1.248995     -0.162597
  H      -8.686239     -5.220630      5.434857
  H      -8.284899     -6.425486      4.199790
  H      -7.205647     -6.181987      5.598442
  H      -6.794715     -3.817826      4.842835
  H      -7.411363     -3.142397      2.531797
  H      -8.379062     -4.615804      2.349451
  H     -10.661896     -4.644786      3.134786
  H     -12.547927     -3.520272      4.285151
  H     -12.358257     -0.139497      5.793648
  H     -13.448654     -1.476291      5.303997
  H      -9.886270     -0.408714      5.612621
  H      -8.001975     -1.529660      4.464647
  H      -0.874003     -3.381207      7.255440
  H      -0.462996     -3.680121      5.555160
  H      -0.778108     -5.046426      6.651949
  H      -2.774834     -2.866150      5.849284
  H      -4.512743     -3.979386      6.995585
  H      -3.153707     -3.746032      8.114600
  H      -1.805656     -5.785375      8.855285
  H      -1.753035     -8.247883      9.127028
  H      -4.402266    -10.550394      7.984477
  H      -2.849926    -10.411349      8.872692
  H      -5.244021     -8.604307      6.633651
  H      -5.268794     -6.136272      6.335320
  N      -4.735307     -2.288551      4.166023
  H      -5.420076     -1.674876      3.711169
  H      -4.384274     -1.812388      5.002213
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961342802140
  N      -3.383194     -3.502138      1.770117
  C      -2.881334     -4.489714      0.806888
  C      -2.519830     -5.757282      1.554867
  N      -3.573748     -6.030346      2.559729
  C      -4.776598     -6.617812      1.920467
  C      -5.972961     -6.399177      2.822381
  N      -5.876599     -5.074074      3.427386
  Mo     -4.209624     -4.040954      3.469029
  N      -2.920542     -4.669139      4.805556
  C      -2.239906     -5.957354      4.609087
  C      -3.071388     -6.840148      3.697478
  H      -2.102088     -6.482911      5.565156
  H      -1.230676     -5.794616      4.188691
  H      -3.940366     -7.210220      4.256221
  H      -2.495401     -7.708446      3.336063
  H      -6.898867     -6.502976      2.231909
  H      -6.016689     -7.171678      3.611281
  H      -4.930333     -6.091126      0.969175
  H      -4.618400     -7.686819      1.700437
  H      -1.978905     -4.115775      0.302947
  H      -3.632128     -4.680598      0.019803
  H      -1.576374     -5.595654      2.090115
  H      -2.394328     -6.620829      0.880044
  C      -3.202020     -1.785943     -0.045002
  C      -3.080074     -2.080866      1.450609
  C      -1.734484     -1.599427      2.057948
  C      -0.515683     -2.377249      1.645708
  C      -0.063587     -3.441900      2.437290
  C       1.040270     -4.203803      2.061816
  C       1.731680     -3.916138      0.877679
  C       2.932134     -4.713388      0.483877
  Cl      4.450909     -4.020319      1.220281
  C       1.295697     -2.842446      0.089750
  C       0.190294     -2.082690      0.469098
  C      -7.865133     -5.708822      4.853454
  C      -7.108471     -4.604292      4.117894
  C      -8.013004     -3.875480      3.090135
  C      -9.182534     -3.186129      3.739898
  C     -10.476967     -3.715702      3.672062
  C     -11.540868     -3.089182      4.320303
  C     -11.337189     -1.914526      5.053996
  C     -12.471300     -1.257374      5.769916
  Cl    -12.586041     -1.849328      7.494416
  C     -10.044782     -1.374842      5.116420
  C      -8.985094     -2.003394      4.468701
  C      -1.059286     -4.031182      6.368564
  C      -2.546469     -3.918325      6.026242
  C      -3.467312     -4.278510      7.228951
  C      -3.522321     -5.746903      7.540141
  C      -2.563535     -6.372785      8.349781
  C      -2.559503     -7.758471      8.507516
  C      -3.524508     -8.553224      7.875409
  C      -3.482884    -10.040971      7.989503
  Cl     -2.618134    -10.769959      6.550595
  C      -4.517649     -7.925857      7.110529
  C      -4.511870     -6.544248      6.947695
  H      -4.168598     -2.133664     -0.434602
  H      -3.145809     -0.699113     -0.196177
  H      -2.401907     -2.244500     -0.639603
  H      -3.851748     -1.487964      1.960943
  H      -1.618936     -0.538984      1.783694
  H      -1.836782     -1.642457      3.153379
  H      -0.594442     -3.668291      3.363635
  H       1.383042     -5.023508      2.697951
  H       3.098533     -4.703350     -0.598615
  H       2.878935     -5.746965      0.842908
  H       1.837456     -2.593286     -0.825153
  H      -0.122714     -1.241361     -0.152624
  H      -8.694806     -5.261014      5.415640
  H      -8.294947     -6.445801      4.161100
  H      -7.221933     -6.235640      5.569893
  H      -6.792306     -3.859046      4.859562
  H      -7.390320     -3.137786      2.559427
  H      -8.363017     -4.602670      2.340981
  H     -10.654367     -4.630147      3.101701
  H     -12.543593     -3.517277      4.258830
  H     -12.344931     -0.171780      5.842232
  H     -13.439548     -1.490547      5.314584
  H      -9.872714     -0.455454      5.680122
  H      -7.985085     -1.565129      4.525715
  H      -0.836339     -3.378762      7.223697
  H      -0.433358     -3.705425      5.527109
  H      -0.766319     -5.052876      6.641853
  H      -2.732110     -2.853916      5.814677
  H      -4.480321     -3.919577      6.991787
  H      -3.107980     -3.707416      8.099173
  H      -1.804492     -5.769647      8.851566
  H      -1.794468     -8.233172      9.125571
  H      -4.481236    -10.491376      7.984031
  H      -2.925016    -10.378128      8.869104
  H      -5.290933     -8.531441      6.631893
  H      -5.272242     -6.062387      6.331137
  N      -4.747143     -2.303142      4.167585
  H      -5.410863     -1.679891      3.694745
  H      -4.433318     -1.843384      5.027323
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961401060251
  N      -3.382981     -3.504373      1.769278
  C      -2.874998     -4.492471      0.806830
  C      -2.512545     -5.759312      1.555538
  N      -3.569958     -6.038329      2.555377
  C      -4.766260     -6.629803      1.908641
  C      -5.968450     -6.419224      2.804194
  N      -5.874458     -5.098026      3.418392
  Mo     -4.215438     -4.051222      3.462209
  N      -2.920599     -4.669266      4.797924
  C      -2.246187     -5.963169      4.613039
  C      -3.074669     -6.845405      3.699337
  H      -2.118283     -6.484006      5.572917
  H      -1.232573     -5.808991      4.200072
  H      -3.947912     -7.210965      4.255169
  H      -2.499495     -7.717287      3.345294
  H      -6.891382     -6.518781      2.208696
  H      -6.015968     -7.198172      3.586525
  H      -4.917923     -6.102501      0.957215
  H      -4.601101     -7.697476      1.686775
  H      -1.973366     -4.114626      0.304966
  H      -3.622280     -4.686788      0.017221
  H      -1.571516     -5.596759      2.095099
  H      -2.380987     -6.620767      0.879066
  C      -3.194654     -1.784204     -0.041402
  C      -3.077232     -2.082817      1.453634
  C      -1.732128     -1.603767      2.063601
  C      -0.513750     -2.381992      1.651776
  C      -0.065238     -3.450193      2.441870
  C       1.039664     -4.211765      2.068138
  C       1.735003     -3.921241      0.886935
  C       2.935639     -4.718843      0.494039
  Cl      4.453698     -4.025137      1.231420
  C       1.302467     -2.844344      0.100662
  C       0.196462     -2.084156      0.478565
  C      -7.866277     -5.744298      4.837439
  C      -7.104897     -4.633282      4.115159
  C      -8.001689     -3.883444      3.095946
  C      -9.168870     -3.197282      3.753948
  C     -10.467744     -3.714974      3.667257
  C     -11.530726     -3.093003      4.321862
  C     -11.321369     -1.934898      5.081392
  C     -12.453781     -1.282267      5.804297
  Cl    -12.582507     -1.907148      7.516165
  C     -10.024607     -1.407978      5.162857
  C      -8.965739     -2.031819      4.508354
  C      -1.049046     -4.024681      6.349102
  C      -2.534980     -3.900509      6.003715
  C      -3.456966     -4.236001      7.214345
  C      -3.529168     -5.701743      7.532605
  C      -2.567440     -6.339539      8.330068
  C      -2.577162     -7.725736      8.484939
  C      -3.559734     -8.508300      7.862902
  C      -3.531116     -9.996495      7.968555
  Cl     -2.697051    -10.726446      6.511717
  C      -4.557029     -7.867920      7.114648
  C      -4.537797     -6.485875      6.953994
  H      -4.160139     -2.131891     -0.434603
  H      -3.138953     -0.696883     -0.190148
  H      -2.391894     -2.240200     -0.634600
  H      -3.848802     -1.488676      1.963145
  H      -1.614782     -0.542634      1.792544
  H      -1.837688     -1.647519      3.159297
  H      -0.600110     -3.678641      3.365151
  H       1.380062     -5.033739      2.702999
  H       3.102754     -4.709001     -0.588495
  H       2.882301     -5.752729      0.852685
  H       1.847684     -2.592668     -0.811765
  H      -0.113039     -1.240194     -0.141587
  H      -8.692500     -5.299006      5.406952
  H      -8.302620     -6.470580      4.137570
  H      -7.223950     -6.283306      5.545924
  H      -6.785797     -3.899185      4.866667
  H      -7.370906     -3.140433      2.582214
  H      -8.355387     -4.593501      2.331991
  H     -10.648277     -4.616327      3.077006
  H     -12.536774     -3.511160      4.245709
  H     -12.318662     -0.199331      5.898689
  H     -13.421641     -1.497998      5.339303
  H      -9.848872     -0.502059      5.747323
  H      -7.961534     -1.604605      4.580369
  H      -0.819891     -3.360012      7.193451
  H      -0.416744     -3.721482      5.503771
  H      -0.768834     -5.044626      6.641937
  H      -2.711388     -2.837066      5.774808
  H      -4.466310     -3.863601      6.979413
  H      -3.087353     -3.665786      8.080490
  H      -1.793320     -5.746081      8.821009
  H      -1.808627     -8.210742      9.090777
  H      -4.534021    -10.437143      7.976687
  H      -2.962568    -10.343693      8.837577
  H      -5.343725     -8.464792      6.646346
  H      -5.302201     -5.992649      6.350606
  N      -4.768127     -2.320329      4.164197
  H      -5.419539     -1.691134      3.681979
  H      -4.489405     -1.878520      5.045112
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961426006714
  N      -3.380291     -3.508729      1.762361
  C      -2.869136     -4.498289      0.803063
  C      -2.508011     -5.763445      1.554943
  N      -3.566114     -6.039899      2.554799
  C      -4.763817     -6.630047      1.909382
  C      -5.965399     -6.417699      2.805641
  N      -5.869811     -5.096427      3.419754
  Mo     -4.210125     -4.050492      3.458267
  N      -2.916933     -4.668731      4.794854
  C      -2.242913     -5.963287      4.612912
  C      -3.071671     -6.846077      3.699942
  H      -2.116465     -6.482614      5.573716
  H      -1.228730     -5.810421      4.200817
  H      -3.945211     -7.210352      4.256190
  H      -2.497075     -7.718839      3.347155
  H      -6.888687     -6.516408      2.210509
  H      -6.013511     -7.196498      3.588096
  H      -4.915690     -6.103044      0.957777
  H      -4.600507     -7.698105      1.687836
  H      -1.966537     -4.120889      0.302547
  H      -3.614426     -4.694447      0.011995
  H      -1.567337     -5.600171      2.095059
  H      -2.376121     -6.626369      0.880389
  C      -3.197031     -1.793300     -0.053627
  C      -3.079393     -2.087023      1.442321
  C      -1.735760     -1.602655      2.051657
  C      -0.515333     -2.380490      1.645025
  C      -0.065752     -3.444421      2.440623
  C       1.040713     -4.205948      2.071355
  C       1.736636     -3.919814      0.889353
  C       2.938719     -4.717514      0.500929
  Cl      4.454506     -4.022174      1.241468
  C       1.303138     -2.847139      0.097769
  C       0.195550     -2.086868      0.471170
  C      -7.861998     -5.742925      4.838100
  C      -7.098330     -4.631011      4.119429
  C      -7.993577     -3.874762      3.103554
  C      -9.162229     -3.192778      3.763331
  C     -10.461227     -3.709065      3.668667
  C     -11.525892     -3.091409      4.324707
  C     -11.318137     -1.939046      5.093609
  C     -12.452386     -1.291062      5.817886
  Cl    -12.587397     -1.929307      7.524367
  C     -10.021287     -1.413586      5.183069
  C      -8.960689     -2.033201      4.527195
  C      -1.054145     -4.025697      6.357217
  C      -2.537679     -3.899465      6.002355
  C      -3.468416     -4.232646      7.207057
  C      -3.541718     -5.698179      7.526078
  C      -2.586926     -6.333309      8.334100
  C      -2.594862     -7.719535      8.489347
  C      -3.569045     -8.504555      7.857206
  C      -3.537489     -9.992657      7.962222
  Cl     -2.693106    -10.718895      6.509408
  C      -4.560405     -7.866864      7.098918
  C      -4.542663     -6.484861      6.937528
  H      -4.162278     -2.143076     -0.445786
  H      -3.142264     -0.706402     -0.205996
  H      -2.393820     -2.250627     -0.645305
  H      -3.852984     -1.493602      1.949660
  H      -1.619899     -0.542419      1.776355
  H      -1.842548     -1.641959      3.147498
  H      -0.600856     -3.669619      3.364640
  H       1.381982     -5.024243      2.710584
  H       3.108656     -4.709139     -0.581206
  H       2.884884     -5.750983      0.860829
  H       1.848849     -2.598773     -0.815350
  H      -0.114559     -1.246133     -0.153156
  H      -8.685373     -5.297288      5.411461
  H      -8.302632     -6.464499      4.135877
  H      -7.220059     -6.287584      5.542711
  H      -6.776773     -3.900921      4.873871
  H      -7.361801     -3.128583      2.595600
  H      -8.345655     -4.580024      2.334376
  H     -10.640306     -4.605981      3.071142
  H     -12.531989     -3.508437      4.242482
  H     -12.316606     -0.208993      5.921227
  H     -13.418901     -1.502233      5.347940
  H      -9.846865     -0.512263      5.775110
  H      -7.956218     -1.607562      4.605872
  H      -0.828756     -3.357956      7.200217
  H      -0.415837     -3.727714      5.514431
  H      -0.778190     -5.045072      6.656133
  H      -2.711849     -2.836258      5.770524
  H      -4.476190     -3.861067      6.963839
  H      -3.105974     -3.661056      8.075343
  H      -1.819504     -5.737625      8.832856
  H      -1.831419     -8.202630      9.103213
  H      -4.539307    -10.435943      7.964172
  H      -2.973217    -10.338976      8.834417
  H      -5.340631     -8.466137      6.622714
  H      -5.301555     -5.993701      6.325543
  N      -4.762587     -2.320232      4.161672
  H      -5.424110     -1.694719      3.688650
  H      -4.471402     -1.875874      5.037220
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961495379051
  N      -3.370245     -3.515574      1.750613
  C      -2.848260     -4.505744      0.797999
  C      -2.491510     -5.769268      1.554949
  N      -3.557504     -6.044650      2.546592
  C      -4.752892     -6.630930      1.893469
  C      -5.958434     -6.419172      2.785098
  N      -5.861893     -5.102131      3.407616
  Mo     -4.202482     -4.054108      3.445748
  N      -2.911580     -4.672957      4.783517
  C      -2.245755     -5.972621      4.612293
  C      -3.073874     -6.852127      3.695098
  H      -2.132819     -6.489828      5.576026
  H      -1.226551     -5.828677      4.209145
  H      -3.952605     -7.211426      4.246210
  H      -2.501285     -7.727900      3.346558
  H      -6.878669     -6.511356      2.184000
  H      -6.013378     -7.201917      3.563074
  H      -4.899219     -6.101057      0.942658
  H      -4.590925     -7.698849      1.670186
  H      -1.942331     -4.127726      0.303828
  H      -3.587260     -4.704505      0.001714
  H      -1.555452     -5.604072      2.102564
  H      -2.353402     -6.633015      0.882648
  C      -3.194460     -1.804824     -0.069474
  C      -3.075925     -2.093740      1.427539
  C      -1.735685     -1.600842      2.037300
  C      -0.510511     -2.374125      1.636023
  C      -0.057149     -3.432334      2.437098
  C       1.052468     -4.191289      2.072260
  C       1.748026     -3.908069      0.889291
  C       2.953124     -4.703322      0.505055
  Cl      4.464905     -4.006370      1.252034
  C       1.310874     -2.840969      0.092463
  C       0.200069     -2.083317      0.461358
  C      -7.855027     -5.767302      4.814293
  C      -7.088501     -4.644542      4.115663
  C      -7.983700     -3.869969      3.113891
  C      -9.151203     -3.196980      3.784613
  C     -10.451165     -3.708277      3.678382
  C     -11.515381     -3.099941      4.343588
  C     -11.306131     -1.962103      5.133229
  C     -12.440408     -1.323803      5.866058
  Cl    -12.585356     -1.995552      7.558806
  C     -10.008125     -1.441822      5.234938
  C      -8.947860     -2.052355      4.570187
  C      -1.047457     -4.035183      6.346208
  C      -2.528113     -3.896581      5.984808
  C      -3.467350     -4.207468      7.189642
  C      -3.559964     -5.669569      7.519864
  C      -2.617669     -6.310724      8.337714
  C      -2.641798     -7.696113      8.499651
  C      -3.620079     -8.473511      7.864851
  C      -3.604136     -9.961551      7.974866
  Cl     -2.770035    -10.699730      6.521869
  C      -4.600996     -7.828750      7.098877
  C      -4.566536     -6.448294      6.930464
  H      -4.158501     -2.159302     -0.460266
  H      -3.143128     -0.718354     -0.225573
  H      -2.389831     -2.262093     -0.659461
  H      -3.853465     -1.503604      1.932940
  H      -1.624953     -0.541159      1.757795
  H      -1.843457     -1.637103      3.133025
  H      -0.592343     -3.655835      3.361597
  H       1.396405     -5.004664      2.716246
  H       3.127151     -4.693809     -0.576383
  H       2.899554     -5.737066      0.864109
  H       1.856321     -2.594807     -0.821396
  H      -0.112539     -1.246656     -0.167210
  H      -8.673553     -5.328493      5.399590
  H      -8.302456     -6.471322      4.098540
  H      -7.214009     -6.331280      5.504736
  H      -6.764762     -3.928895      4.883129
  H      -7.351606     -3.117612      2.615954
  H      -8.337781     -4.563621      2.335145
  H     -10.631130     -4.594004      3.064675
  H     -12.522329     -3.513128      4.252788
  H     -12.300152     -0.244699      5.991747
  H     -13.405926     -1.521104      5.388126
  H      -9.832696     -0.552130      5.843971
  H      -7.942026     -1.632009      4.659315
  H      -0.816595     -3.355162      7.177728
  H      -0.402493     -3.761079      5.500480
  H      -0.786518     -5.052648      6.664216
  H      -2.690666     -2.834586      5.739912
  H      -4.469650     -3.827010      6.938447
  H      -3.101337     -3.632114      8.054094
  H      -1.848301     -5.720887      8.840027
  H      -1.888250     -8.184630      9.121402
  H      -4.610203    -10.394941      7.979858
  H      -3.041620    -10.311240      8.846800
  H      -5.386131     -8.421114      6.621892
  H      -5.317402     -5.952040      6.314034
  N      -4.758841     -2.327518      4.156336
  H      -5.425996     -1.700711      3.693669
  H      -4.465877     -1.892384      5.035733
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961555509019
  N      -3.357964     -3.524919      1.739617
  C      -2.822919     -4.515385      0.794655
  C      -2.469438     -5.776266      1.557624
  N      -3.544702     -6.052498      2.538860
  C      -4.735116     -6.636410      1.874919
  C      -5.946744     -6.427594      2.759279
  N      -5.851264     -5.116050      3.392883
  Mo     -4.193727     -4.062836      3.432216
  N      -2.901844     -4.677246      4.770781
  C      -2.247645     -5.984079      4.614378
  C      -3.073940     -6.860427      3.691982
  H      -2.152280     -6.497467      5.582308
  H      -1.222006     -5.852511      4.223323
  H      -3.958970     -7.214005      4.236421
  H      -2.503237     -7.739744      3.349276
  H      -6.862471     -6.512646      2.150139
  H      -6.009732     -7.215841      3.530919
  H      -4.874277     -6.103262      0.924986
  H      -4.572049     -7.703723      1.649542
  H      -1.913692     -4.135709      0.307727
  H      -3.554350     -4.717985     -0.007573
  H      -1.539374     -5.607459      2.114253
  H      -2.322269     -6.640526      0.887850
  C      -3.190093     -1.819463     -0.084304
  C      -3.071407     -2.102912      1.413873
  C      -1.735063     -1.600477      2.024598
  C      -0.504243     -2.366690      1.626832
  C      -0.046413     -3.421237      2.430114
  C       1.067184     -4.175259      2.067685
  C       1.762716     -3.890360      0.885030
  C       2.971934     -4.680473      0.503133
  Cl      4.478537     -3.982056      1.259001
  C       1.321207     -2.826767      0.086210
  C       0.206232     -2.074122      0.452632
  C      -7.846845     -5.802644      4.786041
  C      -7.076296     -4.668538      4.110079
  C      -7.970599     -3.872163      3.125547
  C      -9.135784     -3.209574      3.810390
  C     -10.437518     -3.712918      3.690365
  C     -11.500144     -3.115973      4.368046
  C     -11.287381     -1.997986      5.184386
  C     -12.420300     -1.372207      5.929990
  Cl    -12.575808     -2.087322      7.603940
  C      -9.987406     -1.485774      5.300537
  C      -8.928627     -2.084929      4.623295
  C      -1.031012     -4.047668      6.329377
  C      -2.507600     -3.888808      5.960785
  C      -3.454300     -4.166026      7.168841
  C      -3.580658     -5.622985      7.510796
  C      -2.655275     -6.279461      8.335574
  C      -2.709262     -7.663281      8.504371
  C      -3.700724     -8.423185      7.869399
  C      -3.715313     -9.910897      7.985327
  Cl     -2.902706    -10.671037      6.531193
  C      -4.666015     -7.761766      7.097595
  C      -4.601936     -6.383453      6.922719
  H      -4.152223     -2.179666     -0.474392
  H      -3.143116     -0.733447     -0.244461
  H      -2.383121     -2.276087     -0.671654
  H      -3.853408     -1.516429      1.916801
  H      -1.631049     -0.540777      1.742611
  H      -1.843715     -1.635473      3.120110
  H      -0.581975     -3.646620      3.353974
  H       1.414208     -4.985630      2.713718
  H       3.150387     -4.666516     -0.577496
  H       2.919827     -5.715586      0.858338
  H       1.866313     -2.579490     -0.827504
  H      -0.109906     -1.240262     -0.177860
  H      -8.659356     -5.371519      5.385222
  H      -8.302797     -6.485962      4.055846
  H      -7.206981     -6.388280      5.459291
  H      -6.750351     -3.969853      4.892453
  H      -7.337436     -3.112609      2.640374
  H      -8.327955     -4.550851      2.335216
  H     -10.619886     -4.583451      3.056015
  H     -12.508654     -3.522760      4.266472
  H     -12.273622     -0.297768      6.084623
  H     -13.385266     -1.550639      5.443647
  H      -9.809449     -0.611749      5.931057
  H      -7.920846     -1.672073      4.724204
  H      -0.789538     -3.352602      7.145192
  H      -0.377859     -3.807181      5.479935
  H      -0.792639     -5.062487      6.672492
  H      -2.651571     -2.828647      5.697783
  H      -4.447714     -3.766126      6.913357
  H      -3.075311     -3.590850      8.027858
  H      -1.876327     -5.703462      8.838956
  H      -1.968936     -8.164495      9.131798
  H      -4.729849    -10.323842      7.996004
  H      -3.156265    -10.269037      8.856009
  H      -5.462595     -8.339332      6.621481
  H      -5.341531     -5.874667      6.303703
  N      -4.758450     -2.341398      4.150445
  H      -5.421294     -1.707983      3.691061
  H      -4.475488     -1.921136      5.040339
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961614289403
  N      -3.331303     -3.533896      1.711375
  C      -2.776685     -4.527912      0.782021
  C      -2.438034     -5.785063      1.557303
  N      -3.532702     -6.056149      2.518080
  C      -4.714793     -6.632511      1.833278
  C      -5.938827     -6.421509      2.700466
  N      -5.843578     -5.116908      3.347339
  Mo     -4.185297     -4.063557      3.396659
  N      -2.907727     -4.677313      4.748997
  C      -2.268841     -5.993604      4.614628
  C      -3.088099     -6.865131      3.680429
  H      -2.201115     -6.501712      5.587998
  H      -1.233468     -5.878675      4.244604
  H      -3.985126     -7.210061      4.210005
  H      -2.519365     -7.750002      3.348802
  H      -6.845492     -6.494869      2.076178
  H      -6.019048     -7.215398      3.464411
  H      -4.836273     -6.095337      0.883377
  H      -4.553593     -7.699886      1.606996
  H      -1.858358     -4.150473      0.310479
  H      -3.493163     -4.733918     -0.032702
  H      -1.518987     -5.614410      2.131299
  H      -2.278204     -6.651700      0.893455
  C      -3.162538     -1.842125     -0.123439
  C      -3.053523     -2.112976      1.377907
  C      -1.725834     -1.596418      1.996147
  C      -0.486417     -2.355857      1.612161
  C      -0.027287     -3.403691      2.423555
  C       1.092437     -4.153146      2.071084
  C       1.793356     -3.869922      0.891095
  C       3.008932     -4.655238      0.519740
  Cl      4.505138     -3.957400      1.296306
  C       1.350744     -2.812838      0.084787
  C       0.229375     -2.064927      0.440961
  C      -7.821265     -5.832769      4.751932
  C      -7.061165     -4.685385      4.085843
  C      -7.971218     -3.874063      3.129678
  C      -9.126915     -3.226315      3.844183
  C     -10.429697     -3.727636      3.728641
  C     -11.483995     -3.147526      4.432984
  C     -11.261593     -2.049061      5.272526
  C     -12.385489     -1.441787      6.046465
  Cl    -12.527709     -2.203638      7.700857
  C      -9.960520     -1.538890      5.384768
  C      -8.909886     -2.121171      4.680761
  C      -1.040470     -4.050850      6.311223
  C      -2.512594     -3.879017      5.932302
  C      -3.467778     -4.129594      7.140766
  C      -3.620915     -5.580133      7.500004
  C      -2.700501     -6.247848      8.321290
  C      -2.781046     -7.628531      8.504556
  C      -3.793650     -8.374505      7.887481
  C      -3.836571     -9.860690      8.018473
  Cl     -3.066518    -10.651438      6.557248
  C      -4.754871     -7.700591      7.121249
  C      -4.665324     -6.325580      6.933180
  H      -4.119776     -2.210683     -0.517424
  H      -3.119627     -0.757391     -0.292592
  H      -2.348996     -2.300416     -0.700301
  H      -3.844296     -1.529495      1.870474
  H      -1.628082     -0.537849      1.707829
  H      -1.842028     -1.625936      3.090785
  H      -0.567347     -3.628276      3.345096
  H       1.440002     -4.958038      2.723491
  H       3.199648     -4.635646     -0.558643
  H       2.955068     -5.692071      0.869500
  H       1.899567     -2.567294     -0.827079
  H      -0.088063     -1.236512     -0.195921
  H      -8.619870     -5.412689      5.376985
  H      -8.294060     -6.497607      4.015620
  H      -7.169367     -6.436080      5.397151
  H      -6.726970     -4.000989      4.877999
  H      -7.347126     -3.106067      2.646544
  H      -8.341724     -4.541448      2.335997
  H     -10.619109     -4.583649      3.076922
  H     -12.493477     -3.552584      4.334504
  H     -12.233723     -0.372714      6.230178
  H     -13.355519     -1.603401      5.564420
  H      -9.775342     -0.680048      6.033676
  H      -7.900853     -1.710911      4.778916
  H      -0.791659     -3.339767      7.110767
  H      -0.380122     -3.842946      5.459152
  H      -0.821588     -5.061014      6.680209
  H      -2.644671     -2.821492      5.654439
  H      -4.454206     -3.718244      6.877726
  H      -3.082363     -3.549713      7.993880
  H      -1.906086     -5.683864      8.813766
  H      -2.045099     -8.138479      9.129935
  H      -4.858765    -10.252802      8.051590
  H      -3.268645    -10.222100      8.881949
  H      -5.570284     -8.264844      6.661715
  H      -5.407997     -5.808291      6.325742
  N      -4.755401     -2.342474      4.114920
  H      -5.421232     -1.705689      3.665342
  H      -4.464094     -1.928679      5.005326
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961643241865
  N      -3.312859     -3.544282      1.692399
  C      -2.745001     -4.540061      0.773044
  C      -2.415403     -5.794889      1.556166
  N      -3.522374     -6.063188      2.503340
  C      -4.697930     -6.635115      1.804154
  C      -5.930193     -6.424347      2.659876
  N      -5.834362     -5.126550      3.319430
  Mo     -4.177838     -4.069417      3.372650
  N      -2.904992     -4.678949      4.731000
  C      -2.280337     -6.003425      4.613148
  C      -3.096013     -6.871821      3.672371
  H      -2.231387     -6.506312      5.590557
  H      -1.238715     -5.902531      4.256704
  H      -4.001333     -7.209210      4.192366
  H      -2.529814     -7.761534      3.349420
  H      -6.830681     -6.487304      2.025362
  H      -6.022783     -7.224446      3.415709
  H      -4.807823     -6.094791      0.854764
  H      -4.536846     -7.702138      1.576203
  H      -1.820953     -4.163429      0.312042
  H      -3.451075     -4.748375     -0.050052
  H      -1.503804     -5.622497      2.141302
  H      -2.246746     -6.663014      0.896402
  C      -3.141615     -1.859759     -0.147885
  C      -3.039801     -2.123699      1.355228
  C      -1.717892     -1.598895      1.979238
  C      -0.472355     -2.351178      1.600971
  C      -0.012588     -3.398597      2.412394
  C       1.112424     -4.141818      2.064142
  C       1.818499     -3.852344      0.888685
  C       3.039934     -4.630761      0.522178
  Cl      4.527191     -3.933098      1.315814
  C       1.375107     -2.795739      0.082419
  C       0.248115     -2.054237      0.434241
  C      -7.807511     -5.868070      4.716854
  C      -7.046538     -4.707921      4.073803
  C      -7.958923     -3.870495      3.143564
  C      -9.111718     -3.241605      3.879397
  C     -10.416160     -3.734399      3.748275
  C     -11.468016     -3.174288      4.471990
  C     -11.241399     -2.105170      5.347267
  C     -12.362694     -1.520764      6.142244
  Cl    -12.508328     -2.339846      7.768748
  C      -9.938591     -1.603236      5.475325
  C      -8.890363     -2.165325      4.751680
  C      -1.028854     -4.061466      6.286880
  C      -2.496861     -3.868576      5.902329
  C      -3.457133     -4.083044      7.114151
  C      -3.646950     -5.525225      7.488366
  C      -2.745260     -6.209051      8.316786
  C      -2.861953     -7.585601      8.512095
  C      -3.892096     -8.310815      7.899564
  C      -3.973358     -9.794308      8.044399
  Cl     -3.230741    -10.619163      6.587783
  C      -4.834645     -7.618885      7.125830
  C      -4.709616     -6.248476      6.926820
  H      -4.095731     -2.232439     -0.545343
  H      -3.100295     -0.775758     -0.321874
  H      -2.323876     -2.319091     -0.717826
  H      -3.835903     -1.541799      1.840971
  H      -1.625105     -0.539979      1.690627
  H      -1.838770     -1.628644      3.073219
  H      -0.556891     -3.628534      3.330100
  H       1.460098     -4.946675      2.716465
  H       3.239376     -4.603111     -0.554415
  H       2.986884     -5.670103      0.864460
  H       1.927414     -2.545632     -0.826031
  H      -0.070322     -1.226324     -0.202726
  H      -8.596064     -5.459502      5.361869
  H      -8.293116     -6.509092      3.967957
  H      -7.152752     -6.493780      5.337489
  H      -6.705409     -4.044468      4.881062
  H      -7.335876     -3.090501      2.678778
  H      -8.332920     -4.516590      2.334149
  H     -10.608672     -4.567982      3.069037
  H     -12.478922     -3.572369      4.360790
  H     -12.206230     -0.459543      6.363515
  H     -13.333373     -1.661066      5.654917
  H      -9.750163     -0.767146      6.152315
  H      -7.879833     -1.762205      4.862467
  H      -0.767400     -3.339745      7.072652
  H      -0.363040     -3.883775      5.432439
  H      -0.831090     -5.068448      6.676061
  H      -2.609206     -2.813645      5.607279
  H      -4.433844     -3.651595      6.847659
  H      -3.057107     -3.503174      7.960499
  H      -1.937649     -5.661685      8.806445
  H      -2.140695     -8.108793      9.143532
  H      -5.005250    -10.159236      8.085443
  H      -3.411161    -10.162443      8.908722
  H      -5.664227     -8.165143      6.669942
  H      -5.439597     -5.717472      6.315958
  N      -4.753677     -2.348568      4.089441
  H      -5.410290     -1.705303      3.635899
  H      -4.476034     -1.944905      4.988900
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961692804910
  N      -3.308396     -3.548167      1.686244
  C      -2.738386     -4.544522      0.769122
  C      -2.415539     -5.800194      1.553821
  N      -3.526971     -6.064799      2.496490
  C      -4.701113     -6.632023      1.791298
  C      -5.936915     -6.418555      2.641081
  N      -5.838329     -5.123885      3.306347
  Mo     -4.180762     -4.069852      3.364022
  N      -2.913526     -4.680377      4.727536
  C      -2.292121     -6.006647      4.609896
  C      -3.107612     -6.873831      3.667642
  H      -2.243945     -6.509173      5.587468
  H      -1.250271     -5.907601      4.253666
  H      -4.016055     -7.208313      4.184340
  H      -2.542839     -7.765448      3.347384
  H      -6.834674     -6.474546      2.001926
  H      -6.037383     -7.221672      3.392564
  H      -4.803982     -6.090027      0.842143
  H      -4.542406     -7.699171      1.562282
  H      -1.810935     -4.169843      0.313401
  H      -3.440221     -4.750757     -0.058091
  H      -1.505977     -5.630376      2.142721
  H      -2.246662     -6.669045      0.895092
  C      -3.128028     -1.865408     -0.155893
  C      -3.034562     -2.127503      1.347973
  C      -1.715384     -1.602312      1.977832
  C      -0.468143     -2.352035      1.600125
  C      -0.012931     -3.406848      2.404326
  C       1.114550     -4.146186      2.055751
  C       1.827751     -3.845257      0.887535
  C       3.052281     -4.619067      0.521739
  Cl      4.533883     -3.925596      1.329557
  C       1.388453     -2.781710      0.088245
  C       0.258774     -2.044308      0.440219
  C      -7.806922     -5.869392      4.707075
  C      -7.047301     -4.707399      4.066573
  C      -7.960201     -3.862523      3.143379
  C      -9.113048     -3.239755      3.884511
  C     -10.417416     -3.731879      3.750083
  C     -11.469163     -3.177910      4.478612
  C     -11.242597     -2.115976      5.362526
  C     -12.363532     -1.539463      6.163680
  Cl    -12.504109     -2.370562      7.784454
  C      -9.940052     -1.614113      5.493414
  C      -8.892011     -2.169643      4.764442
  C      -1.029813     -4.064605      6.276067
  C      -2.499299     -3.869686      5.897385
  C      -3.453372     -4.081174      7.113905
  C      -3.645208     -5.521877      7.491746
  C      -2.742630     -6.205843      8.318811
  C      -2.864766     -7.580715      8.521797
  C      -3.900831     -8.304400      7.917554
  C      -3.989874     -9.786260      8.073692
  Cl     -3.254813    -10.627832      6.623138
  C      -4.842161     -7.612394      7.142426
  C      -4.712632     -6.243098      6.936941
  H      -4.079990     -2.237984     -0.558493
  H      -3.085373     -0.781584     -0.330744
  H      -2.307170     -2.325396     -0.720606
  H      -3.832837     -1.544559      1.828491
  H      -1.622605     -0.542326      1.693284
  H      -1.840107     -1.635553      3.071275
  H      -0.563158     -3.646234      3.316014
  H       1.458648     -4.957639      2.701760
  H       3.257910     -4.582415     -0.553414
  H       2.998824     -5.661241      0.855236
  H       1.945893     -2.522950     -0.814589
  H      -0.056900     -1.211075     -0.191103
  H      -8.592255     -5.463827      5.357883
  H      -8.295883     -6.506917      3.957415
  H      -7.149140     -6.497622      5.321629
  H      -6.702226     -4.048747      4.876103
  H      -7.336877     -3.078175      2.686263
  H      -8.333376     -4.501222      2.327829
  H     -10.610174     -4.559736      3.064004
  H     -12.480019     -3.575085      4.364011
  H     -12.208942     -0.479496      6.392187
  H     -13.334854     -1.678430      5.677299
  H      -9.751596     -0.782896      6.176337
  H      -7.882200     -1.765197      4.876315
  H      -0.765728     -3.348263      7.065849
  H      -0.367300     -3.879986      5.420564
  H      -0.828834     -5.074080      6.657190
  H      -2.610122     -2.814329      5.603558
  H      -4.430623     -3.647131      6.853707
  H      -3.046931     -3.501456      7.957245
  H      -1.929719     -5.659996      8.801427
  H      -2.142947     -8.103692      9.152736
  H      -5.023871    -10.144622      8.119669
  H      -3.428154    -10.150467      8.939960
  H      -5.674591     -8.158133      6.691056
  H      -5.441789     -5.711850      6.324491
  N      -4.752774     -2.343979      4.072450
  H      -5.404184     -1.700386      3.611738
  H      -4.474576     -1.933509      4.968735
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961731562685
  N      -3.297055     -3.558953      1.663020
  C      -2.716450     -4.557372      0.754829
  C      -2.409248     -5.813070      1.546252
  N      -3.533587     -6.069667      2.475383
  C      -4.702694     -6.626177      1.753304
  C      -5.948662     -6.407412      2.586892
  N      -5.844609     -5.121222      3.267805
  Mo     -4.185925     -4.071694      3.335148
  N      -2.932327     -4.683194      4.710743
  C      -2.322519     -6.016139      4.602403
  C      -3.135355     -6.879336      3.653659
  H      -2.286666     -6.515524      5.582035
  H      -1.276762     -5.927174      4.254875
  H      -4.053330     -7.204928      4.159596
  H      -2.574468     -7.776775      3.342863
  H      -6.838272     -6.445626      1.934894
  H      -6.069392     -7.218360      3.326622
  H      -4.787497     -6.079862      0.804990
  H      -4.548566     -7.693454      1.521755
  H      -1.780982     -4.186116      0.312952
  H      -3.405688     -4.762070     -0.083266
  H      -1.506530     -5.646359      2.146374
  H      -2.236095     -6.684264      0.891762
  C      -3.095983     -1.883144     -0.183921
  C      -3.021751     -2.138251      1.321964
  C      -1.711117     -1.608545      1.965623
  C      -0.457348     -2.352153      1.597540
  C      -0.009739     -3.413857      2.396993
  C       1.124959     -4.145793      2.056296
  C       1.853384     -3.830259      0.901394
  C       3.085955     -4.595634      0.544983
  Cl      4.553395     -3.903236      1.379297
  C       1.421119     -2.760327      0.106670
  C       0.283892     -2.030544      0.450580
  C      -7.797949     -5.882104      4.682071
  C      -7.044059     -4.713748      4.047314
  C      -7.963827     -3.852535      3.146261
  C      -9.111173     -3.243323      3.907134
  C     -10.417143     -3.730935      3.771095
  C     -11.463545     -3.190539      4.517429
  C     -11.229912     -2.147384      5.421750
  C     -12.344559     -1.587252      6.243002
  Cl    -12.471798     -2.451045      7.847670
  C      -9.925924     -1.649437      5.553830
  C      -8.883291     -2.190959      4.806625
  C      -1.040570     -4.071184      6.253086
  C      -2.509464     -3.867916      5.875134
  C      -3.461236     -4.063163      7.095286
  C      -3.660785     -5.499029      7.486850
  C      -2.758028     -6.181290      8.315012
  C      -2.889949     -7.552608      8.534518
  C      -3.935870     -8.274531      7.945194
  C      -4.037579     -9.753140      8.121367
  Cl     -3.315574    -10.621911      6.680694
  C      -4.875581     -7.583895      7.167204
  C      -4.737388     -6.217379      6.946253
  H      -4.042585     -2.257848     -0.597166
  H      -3.051573     -0.800062     -0.363165
  H      -2.267433     -2.344909     -0.735782
  H      -3.826592     -1.554088      1.789420
  H      -1.619406     -0.547496      1.684842
  H      -1.847171     -1.644325      3.057808
  H      -0.572580     -3.665673      3.297536
  H       1.462757     -4.963590      2.697683
  H       3.305927     -4.548002     -0.526920
  H       3.032715     -5.641198      0.867844
  H       1.989933     -2.490458     -0.785787
  H      -0.026869     -1.192387     -0.176686
  H      -8.572223     -5.484352      5.350752
  H      -8.299244     -6.508566      3.931152
  H      -7.131441     -6.519266      5.277424
  H      -6.688082     -4.067243      4.862198
  H      -7.343204     -3.059466      2.700709
  H      -8.342100     -4.475541      2.321128
  H     -10.615697     -4.544340      3.069507
  H     -12.475674     -3.583900      4.400663
  H     -12.188457     -0.531988      6.491515
  H     -13.319752     -1.716873      5.761771
  H      -9.731822     -0.832058      6.251778
  H      -7.872754     -1.788346      4.918899
  H      -0.772041     -3.357239      7.043566
  H      -0.377769     -3.888071      5.397363
  H      -0.842805     -5.082025      6.632317
  H      -2.611891     -2.813163      5.575379
  H      -4.436989     -3.624638      6.836398
  H      -3.048326     -3.478827      7.932233
  H      -1.936145     -5.637412      8.784697
  H      -2.167858     -8.073996      9.166509
  H      -5.074898    -10.100706      8.175910
  H      -3.476172    -10.110210      8.990833
  H      -5.713743     -8.129579      6.726386
  H      -5.466498     -5.686910      6.332396
  N      -4.754167     -2.338678      4.030418
  H      -5.399844     -1.694714      3.562256
  H      -4.473081     -1.919804      4.921902
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961742235349
  N      -3.302874     -3.560689      1.663031
  C      -2.721006     -4.557577      0.753921
  C      -2.415673     -5.814732      1.544031
  N      -3.540516     -6.071133      2.472597
  C      -4.709838     -6.624749      1.748097
  C      -5.957722     -6.404872      2.578492
  N      -5.852119     -5.120405      3.262566
  Mo     -4.192206     -4.074549      3.334879
  N      -2.939964     -4.687873      4.711074
  C      -2.330225     -6.020874      4.600120
  C      -3.143883     -6.882377      3.650642
  H      -2.293870     -6.521862      5.578860
  H      -1.284710     -5.931443      4.251896
  H      -4.062862     -7.207007      4.155728
  H      -2.583969     -7.780483      3.339954
  H      -6.845521     -6.438567      1.923772
  H      -6.083306     -7.217472      3.315567
  H      -4.790745     -6.076873      0.800401
  H      -4.557004     -7.691967      1.515446
  H      -1.784377     -4.186041      0.314799
  H      -3.408130     -4.760512     -0.086343
  H      -1.513115     -5.649387      2.144829
  H      -2.243041     -6.685615      0.889012
  C      -3.095843     -1.882397     -0.181062
  C      -3.025650     -2.139090      1.324679
  C      -1.716604     -1.610574      1.971918
  C      -0.461587     -2.352578      1.604778
  C      -0.016051     -3.417213      2.401617
  C       1.120149     -4.147316      2.061935
  C       1.852246     -3.826962      0.910664
  C       3.086367     -4.590360      0.555309
  Cl      4.551721     -3.895968      1.391816
  C       1.422035     -2.754090      0.118571
  C       0.283308     -2.026116      0.461546
  C      -7.801362     -5.877417      4.684273
  C      -7.051099     -4.711357      4.041736
  C      -7.974392     -3.857530      3.136573
  C      -9.118028     -3.241320      3.897330
  C     -10.424508     -3.731205      3.774469
  C     -11.466830     -3.183328      4.521280
  C     -11.228523     -2.130088      5.412773
  C     -12.338539     -1.561619      6.234584
  Cl    -12.454416     -2.407087      7.849908
  C      -9.924077     -1.629846      5.531378
  C      -8.885542     -2.178931      4.783889
  C      -1.047236     -4.075527      6.252851
  C      -2.516915     -3.874429      5.876278
  C      -3.467101     -4.072871      7.096674
  C      -3.656446     -5.510067      7.489061
  C      -2.746312     -6.184008      8.316202
  C      -2.866136     -7.556018      8.537592
  C      -3.907638     -8.286882      7.951375
  C      -3.997293     -9.765957      8.128578
  Cl     -3.262824    -10.628798      6.690730
  C      -4.854656     -7.605063      7.174908
  C      -4.728402     -6.237512      6.951371
  H      -4.041186     -2.257211     -0.597254
  H      -3.051738     -0.799032     -0.358991
  H      -2.265339     -2.342603     -0.731421
  H      -3.831540     -1.555247      1.790688
  H      -1.624646     -0.548885      1.693574
  H      -1.855077     -1.648348      3.063888
  H      -0.581839     -3.672966      3.299218
  H       1.456225     -4.967550      2.701205
  H       3.307628     -4.541897     -0.516329
  H       3.034406     -5.636211      0.877546
  H       1.993832     -2.480363     -0.770869
  H      -0.026052     -1.185618     -0.163370
  H      -8.576761     -5.477886      5.350684
  H      -8.300592     -6.510798      3.937655
  H      -7.132302     -6.507876      5.283676
  H      -6.695454     -4.058809      4.851863
  H      -7.355508     -3.068157      2.682122
  H      -8.355976     -4.487151      2.318020
  H     -10.627015     -4.552339      3.083008
  H     -12.479335     -3.578814      4.414986
  H     -12.182077     -0.503360      6.469926
  H     -13.316711     -1.697811      5.761213
  H      -9.726212     -0.804506      6.218926
  H      -7.874700     -1.774093      4.885754
  H      -0.780773     -3.364612      7.046819
  H      -0.385092     -3.885689      5.397898
  H      -0.845502     -5.087461      6.626996
  H      -2.620697     -2.819063      5.578006
  H      -4.445385     -3.639269      6.838517
  H      -3.056758     -3.486050      7.933146
  H      -1.927187     -5.632834      8.782299
  H      -2.138089     -8.070645      9.168387
  H      -5.031921    -10.122064      8.179801
  H      -3.436036    -10.117496      9.000452
  H      -5.688606     -8.159524      6.737193
  H      -5.462780     -5.713693      6.338024
  N      -4.758030     -2.340906      4.030061
  H      -5.406993     -1.699034      3.563520
  H      -4.469994     -1.917288      4.916985
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961752647408
  N      -3.297617     -3.564403      1.652440
  C      -2.709304     -4.561677      0.747873
  C      -2.411118     -5.819362      1.540293
  N      -3.541743     -6.072644      2.462621
  C      -4.708789     -6.621738      1.730777
  C      -5.960859     -6.400047      2.554522
  N      -5.852830     -5.120032      3.245997
  Mo     -4.192518     -4.075890      3.322098
  N      -2.944750     -4.689704      4.701751
  C      -2.341640     -6.026156      4.596020
  C      -3.155377     -6.884410      3.643714
  H      -2.312990     -6.526079      5.575623
  H      -1.293973     -5.942820      4.252800
  H      -4.079078     -7.202631      4.144206
  H      -2.598879     -7.786243      3.337658
  H      -6.844668     -6.425509      1.893945
  H      -6.095344     -7.215860      3.286375
  H      -4.781853     -6.071630      0.783813
  H      -4.557839     -7.688954      1.496959
  H      -1.768774     -4.191203      0.316194
  H      -3.389802     -4.763701     -0.097968
  H      -1.511489     -5.655652      2.145909
  H      -2.236829     -6.690958      0.886674
  C      -3.083887     -1.888491     -0.192691
  C      -3.019612     -2.142863      1.313720
  C      -1.713976     -1.612343      1.965520
  C      -0.456110     -2.351646      1.602796
  C      -0.012091     -3.416516      2.400222
  C       1.126594     -4.144404      2.064373
  C       1.862838     -3.821515      0.916416
  C       3.099441     -4.582701      0.565013
  Cl      4.560772     -3.886275      1.406928
  C       1.434179     -2.748327      0.123876
  C       0.292932     -2.022545      0.463071
  C      -7.796835     -5.886935      4.668325
  C      -7.048123     -4.715815      4.032867
  C      -7.974412     -3.853757      3.138562
  C      -9.115125     -3.244437      3.909032
  C     -10.422633     -3.731051      3.784548
  C     -11.462019     -3.189799      4.540327
  C     -11.219621     -2.146619      5.442498
  C     -12.326512     -1.585210      6.273330
  Cl    -12.439213     -2.447508      7.880018
  C      -9.914010     -1.649850      5.563019
  C      -8.878392     -2.192403      4.806773
  C      -1.051611     -4.081905      6.244231
  C      -2.519425     -3.874135      5.864098
  C      -3.473813     -4.061546      7.082948
  C      -3.668263     -5.495594      7.484716
  C      -2.760754     -6.167251      8.316683
  C      -2.884798     -7.537649      8.546054
  C      -3.928158     -8.268739      7.963133
  C      -4.022286     -9.746726      8.148209
  Cl     -3.286328    -10.619430      6.717109
  C      -4.872983     -7.588365      7.182546
  C      -4.742318     -6.222739      6.951080
  H      -4.027473     -2.264227     -0.612026
  H      -3.039507     -0.805370     -0.372157
  H      -2.250957     -2.349112     -0.739069
  H      -3.828097     -1.559341      1.775668
  H      -1.623128     -0.550550      1.687146
  H      -1.856080     -1.650214      3.057032
  H      -0.581071     -3.674393      3.295208
  H       1.461397     -4.964680      2.704265
  H       3.324350     -4.533419     -0.505831
  H       3.048087     -5.628762      0.886659
  H       2.009234     -2.472562     -0.762844
  H      -0.015368     -1.181739     -0.161982
  H      -8.566373     -5.492853      5.344634
  H      -8.302897     -6.511030      3.918448
  H      -7.124608     -6.525838      5.255674
  H      -6.688683     -4.070132      4.846826
  H      -7.357276     -3.060300      2.688857
  H      -8.358607     -4.476340      2.315895
  H     -10.628437     -4.544442      3.084940
  H     -12.475321     -3.582940      4.432858
  H     -12.167789     -0.529734      6.519406
  H     -13.306206     -1.714943      5.801292
  H      -9.712783     -0.832559      6.259170
  H      -7.866397     -1.791029      4.911247
  H      -0.782932     -3.368668      7.035396
  H      -0.386643     -3.899701      5.389823
  H      -0.856126     -5.093145      6.623488
  H      -2.616322     -2.819520      5.560364
  H      -4.450170     -3.627231      6.818832
  H      -3.064269     -3.470157      7.916609
  H      -1.940610     -5.615525      8.780262
  H      -2.158911     -8.050697      9.180627
  H      -5.058049    -10.099603      8.198664
  H      -3.464406    -10.094973      9.023583
  H      -5.708966     -8.142633      6.748365
  H      -5.475791     -5.700028      6.335975
  N      -4.757639     -2.341201      4.016145
  H      -5.407806     -1.699900      3.550578
  H      -4.469429     -1.917857      4.903104
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961755847695
  N      -3.297742     -3.565564      1.650360
  C      -2.706718     -4.562491      0.747263
  C      -2.409167     -5.820009      1.540155
  N      -3.540704     -6.073193      2.461294
  C      -4.707297     -6.622044      1.728380
  C      -5.960090     -6.400568      2.551247
  N      -5.852052     -5.121506      3.244283
  Mo     -4.192017     -4.077267      3.320340
  N      -2.944003     -4.690290      4.699965
  C      -2.341425     -6.026943      4.595178
  C      -3.155888     -6.884624      3.643031
  H      -2.314049     -6.526902      5.574864
  H      -1.293512     -5.944271      4.252660
  H      -4.080453     -7.200385      4.143418
  H      -2.600702     -7.787681      3.338161
  H      -6.842969     -6.424786      1.889338
  H      -6.095785     -7.216788      3.282329
  H      -4.779262     -6.071602      0.781524
  H      -4.556329     -7.689263      1.494602
  H      -1.765480     -4.191465      0.317547
  H      -3.385346     -4.764896     -0.100006
  H      -1.510068     -5.656062      2.146508
  H      -2.234230     -6.691682      0.886831
  C      -3.085106     -1.890523     -0.195344
  C      -3.020747     -2.144023      1.311284
  C      -1.715928     -1.611868      1.963158
  C      -0.456993     -2.350238      1.602198
  C      -0.012601     -3.413662      2.401383
  C       1.126811     -4.141181      2.067204
  C       1.863400     -3.819355      0.919136
  C       3.100629     -4.580268      0.569369
  Cl      4.561475     -3.881011      1.409804
  C       1.434429     -2.747537      0.124950
  C       0.292510     -2.022087      0.462497
  C      -7.796298     -5.889990      4.665556
  C      -7.047323     -4.718031      4.031639
  C      -7.974404     -3.855465      3.138581
  C      -9.113525     -3.245661      3.910960
  C     -10.421582     -3.731156      3.788268
  C     -11.459392     -3.189226      4.545755
  C     -11.214799     -2.146406      5.447710
  C     -12.320124     -1.583831      6.279847
  Cl    -12.432056     -2.445893      7.886761
  C      -9.908549     -1.650955      5.566667
  C      -8.874488     -2.194298      4.808888
  C      -1.053275     -4.082719      6.244554
  C      -2.520289     -3.874282      5.862177
  C      -3.477151     -4.060383      7.079386
  C      -3.672194     -5.494178      7.482266
  C      -2.765819     -6.164724      8.316467
  C      -2.889779     -7.534975      8.546953
  C      -3.931991     -8.266895      7.963000
  C      -4.025702     -9.744933      8.148573
  Cl     -3.283050    -10.617453      6.720782
  C      -4.875991     -7.587471      7.180454
  C      -4.745126     -6.222229      6.947720
  H      -4.028173     -2.267635     -0.614581
  H      -3.042057     -0.807439     -0.375405
  H      -2.251522     -2.350430     -0.741377
  H      -3.830144     -1.561472      1.772949
  H      -1.626134     -0.550353      1.683274
  H      -1.858227     -1.648502      3.054639
  H      -0.581863     -3.670781      3.296455
  H       1.461861     -4.960114      2.708682
  H       3.325553     -4.533125     -0.501567
  H       3.050001     -5.625646      0.893314
  H       2.009727     -2.472644     -0.761891
  H      -0.016078     -1.182376     -0.163905
  H      -8.564442     -5.496845      5.343973
  H      -8.304176     -6.511415      3.914706
  H      -7.124034     -6.531582      5.250030
  H      -6.687924     -4.072850      4.845919
  H      -7.357792     -3.062396      2.687440
  H      -8.360193     -4.478249      2.316793
  H     -10.629140     -4.544142      3.088700
  H     -12.473165     -3.581576      4.439802
  H     -12.159930     -0.528535      6.525737
  H     -13.300486     -1.712463      5.808900
  H      -9.705605     -0.834117      6.262857
  H      -7.861835     -1.794366      4.912583
  H      -0.785385     -3.368411      7.035053
  H      -0.386846     -3.902414      5.390913
  H      -0.859325     -5.093540      6.625716
  H      -2.616010     -2.819932      5.557256
  H      -4.452836     -3.626641      6.812098
  H      -3.069474     -3.468066      7.913362
  H      -1.947276     -5.611810      8.781383
  H      -2.164959     -8.047239      9.183373
  H      -5.061341    -10.098692      8.194945
  H      -3.471194    -10.092437      9.026389
  H      -5.711583     -8.142031      6.745923
  H      -5.477847     -5.700341      6.331234
  N      -4.757916     -2.343173      4.015577
  H      -5.409702     -1.702650      3.551277
  H      -4.468888     -1.920124      4.902376
95
Coordinates from ORCA-job /scratch/magstr/orcajob__5655530-UhI6/orca E -7149.961757355180
  N      -3.298324     -3.566662      1.649936
  C      -2.705872     -4.563336      0.747561
  C      -2.408467     -5.820671      1.540744
  N      -3.540373     -6.073899      2.461325
  C      -4.706662     -6.622718      1.727900
  C      -5.959861     -6.401350      2.550245
  N      -5.851802     -5.122779      3.244187
  Mo     -4.192062     -4.078403      3.320262
  N      -2.943919     -4.691010      4.699927
  C      -2.341210     -6.027574      4.595216
  C      -3.156192     -6.885078      3.643395
  H      -2.313780     -6.527646      5.574849
  H      -1.293365     -5.944789      4.252571
  H      -4.081114     -7.199304      4.144098
  H      -2.601912     -7.788908      3.339150
  H      -6.842208     -6.424850      1.887599
  H      -6.096218     -7.217859      3.280846
  H      -4.778141     -6.072227      0.781044
  H      -4.555601     -7.689943      1.494203
  H      -1.764359     -4.191857      0.318817
  H      -3.383519     -4.766038     -0.100437
  H      -1.509623     -5.656532      2.147424
  H      -2.233088     -6.692374      0.887583
  C      -3.086830     -1.892234     -0.196350
  C      -3.022412     -2.145041      1.310410
  C      -1.718070     -1.611576      1.962100
  C      -0.458472     -2.349224      1.601906
  C      -0.013603     -3.411914      2.401831
  C       1.126472     -4.138800      2.068438
  C       1.863234     -3.817046      0.920456
  C       3.101149     -4.577246      0.571594
  Cl      4.561493     -3.875324      1.410692
  C       1.433750     -2.745987      0.125540
  C       0.291198     -2.021168      0.462279
  C      -7.796568     -5.891542      4.664658
  C      -7.047355     -4.719455      4.031238
  C      -7.974516     -3.856988      3.138077
  C      -9.112702     -3.246025      3.910962
  C     -10.421221     -3.730526      3.789355
  C     -11.458118     -3.187323      4.547198
  C     -11.212112     -2.144179      5.448377
  C     -12.316494     -1.580125      6.280765
  Cl    -12.428170     -2.440787      7.888459
  C      -9.905379     -1.649737      5.566282
  C      -8.872238     -2.194367      4.808180
  C      -1.053864     -4.082946      6.244711
  C      -2.520834     -3.874688      5.862131
  C      -3.477860     -4.061006      7.079199
  C      -3.672882     -5.494896      7.481820
  C      -2.766485     -6.165373      8.316114
  C      -2.890424     -7.535594      8.546693
  C      -3.932608     -8.267586      7.962781
  C      -4.026190     -9.745634      8.148324
  Cl     -3.279037    -10.617881      6.722698
  C      -4.876565     -7.588289      7.180043
  C      -4.745667     -6.223064      6.947225
  H      -4.029461     -2.270467     -0.615556
  H      -3.044851     -0.809181     -0.376883
  H      -2.252691     -2.351557     -0.742043
  H      -3.832382     -1.563114      1.771860
  H      -1.629084     -0.550199      1.681387
  H      -1.860327     -1.647453      3.053603
  H      -0.583031     -3.669041      3.296808
  H       1.461849     -4.957119      2.710530
  H       3.325866     -4.531512     -0.499449
  H       3.051544     -5.622171      0.897150
  H       2.009119     -2.471208     -0.761297
  H      -0.017810     -1.182064     -0.164737
  H      -8.564384     -5.498675      5.343608
  H      -8.304938     -6.512044      3.913356
  H      -7.124553     -6.534100      5.248338
  H      -6.688290     -4.074064      4.845453
  H      -7.357829     -3.064606      2.685831
  H      -8.361266     -4.480156      2.317022
  H     -10.629901     -4.543650      3.090281
  H     -12.472286     -3.578885      4.442098
  H     -12.155325     -0.524760      6.525732
  H     -13.297233     -1.708362      5.810496
  H      -9.701383     -0.832655      6.261880
  H      -7.859186     -1.795220      4.911023
  H      -0.786302     -3.368781      7.035470
  H      -0.387296     -3.902303      5.391255
  H      -0.859840     -5.093830      6.625679
  H      -2.616587     -2.820378      5.557206
  H      -4.453433     -3.627291      6.811464
  H      -3.070458     -3.468883      7.913445
  H      -1.948219     -5.612132      8.781135
  H      -2.165649     -8.047856      9.183168
  H      -5.061796    -10.099846      8.191783
  H      -3.474042    -10.092913      9.027723
  H      -5.712238     -8.142738      6.745530
  H      -5.478163     -5.701243      6.330400
  N      -4.758286     -2.344456      4.015731
  H      -5.411026     -1.704699      3.551733
  H      -4.468448     -1.920746      4.901929
