94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655528-VVxa/orca E -7149.275293943297
  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      -4.856562     -1.793914      5.390609
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655528-VVxa/orca E -7149.318810727491
  N      -3.620959     -3.558785      2.135464
  C      -3.147126     -4.440099      1.073994
  C      -2.628065     -5.740950      1.678428
  N      -3.504497     -6.162921      2.789323
  C      -4.745346     -6.792384      2.295391
  C      -5.848459     -6.649612      3.340513
  N      -5.815442     -5.298210      3.891084
  Mo     -4.066212     -4.408647      3.842217
  N      -2.532835     -4.917511      4.970860
  C      -1.884570     -6.181929      4.640689
  C      -2.794647     -7.025203      3.753124
  H      -1.659030     -6.779484      5.536864
  H      -0.917698     -6.006661      4.129665
  H      -3.548252     -7.498448      4.394363
  H      -2.224920     -7.816844      3.240410
  H      -6.807131     -6.874918      2.849390
  H      -5.717536     -7.406451      4.136219
  H      -5.054897     -6.241796      1.398742
  H      -4.578779     -7.847633      2.025633
  H      -2.323142     -3.990303      0.501216
  H      -3.956847     -4.654176      0.349720
  H      -1.633172     -5.546428      2.096504
  H      -2.542174     -6.531236      0.915686
  C      -3.920924     -1.795353      0.368107
  C      -3.615669     -2.139377      1.832829
  C      -2.298956     -1.427286      2.308687
  C      -1.046791     -2.043119      1.762246
  C      -0.445970     -3.112270      2.439734
  C       0.691691     -3.726735      1.935258
  C       1.268315     -3.285445      0.741286
  C       2.503784     -3.935473      0.212714
  Cl      3.988725     -3.136728      0.897757
  C       0.685889     -2.204908      0.073160
  C      -0.455678     -1.592588      0.577382
  C      -7.900427     -5.654021      5.232625
  C      -7.102948     -4.756988      4.274344
  C      -7.959115     -4.383885      3.018021
  C      -9.002862     -3.360097      3.344294
  C     -10.322221     -3.723579      3.631135
  C     -11.269388     -2.764791      3.969628
  C     -10.923730     -1.412327      4.028664
  C     -11.938746     -0.382800      4.405036
  Cl    -11.986354     -0.170542      6.211693
  C      -9.604969     -1.043652      3.746898
  C      -8.661739     -2.004222      3.408230
  C      -0.547282     -4.469151      6.445065
  C      -2.043081     -4.256367      6.168197
  C      -2.877717     -4.603913      7.460035
  C      -3.126449     -6.070766      7.637898
  C      -2.293404     -6.875576      8.421564
  C      -2.517376     -8.243804      8.525840
  C      -3.593357     -8.839922      7.862702
  C      -3.817722    -10.313234      7.935250
  Cl     -2.984357    -11.129187      6.536130
  C      -4.439208     -8.036189      7.095090
  C      -4.210628     -6.672007      6.984351
  H      -4.830274     -2.309826      0.038848
  H      -4.083988     -0.717854      0.276783
  H      -3.100997     -2.077327     -0.299204
  H      -4.416361     -1.686981      2.437464
  H      -2.367782     -0.371796      2.021116
  H      -2.277308     -1.500416      3.403571
  H      -0.898849     -3.462703      3.365582
  H       1.150049     -4.557004      2.471102
  H       2.592255     -3.837037     -0.872169
  H       2.573018     -4.985626      0.509028
  H       1.134554     -1.841616     -0.849645
  H      -0.892802     -0.750724      0.043711
  H      -8.795163     -5.123589      5.569809
  H      -8.210892     -6.584953      4.746201
  H      -7.293899     -5.905565      6.109148
  H      -6.897131     -3.814045      4.800676
  H      -7.260547     -3.983443      2.270813
  H      -8.428716     -5.288397      2.612229
  H     -10.614026     -4.771178      3.581170
  H     -12.292108     -3.066705      4.187956
  H     -11.697616      0.603132      3.999790
  H     -12.951561     -0.676351      4.117639
  H      -9.322251      0.006642      3.788622
  H      -7.641428     -1.703292      3.173189
  H      -0.230238     -3.792645      7.243509
  H       0.046777     -4.244714      5.552989
  H      -0.331908     -5.495759      6.756928
  H      -2.187679     -3.175858      6.014486
  H      -3.845711     -4.094715      7.372687
  H      -2.337595     -4.194554      8.320858
  H      -1.453867     -6.427127      8.949702
  H      -1.851674     -8.858796      9.128690
  H      -4.873654    -10.579379      7.841072
  H      -3.389755    -10.758040      8.836939
  H      -5.284236     -8.494072      6.582376
  H      -4.861664     -6.052375      6.369881
  N      -4.590217     -2.739411      4.833186
  H      -4.857282     -1.888107      5.338680
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655528-VVxa/orca E -7149.348851151977
  N      -3.620095     -3.559550      2.123812
  C      -3.135523     -4.447646      1.047001
  C      -2.607878     -5.746741      1.645820
  N      -3.497471     -6.178877      2.771653
  C      -4.754098     -6.821488      2.268523
  C      -5.853120     -6.680281      3.317224
  N      -5.816795     -5.312402      3.876415
  Mo     -4.074208     -4.395988      3.841398
  N      -2.537859     -4.926594      4.966550
  C      -1.873850     -6.203635      4.635365
  C      -2.776199     -7.054036      3.749782
  H      -1.648120     -6.799020      5.532935
  H      -0.905975     -6.019308      4.130482
  H      -3.530298     -7.534216      4.393080
  H      -2.204910     -7.843807      3.235731
  H      -6.813838     -6.904657      2.828181
  H      -5.723828     -7.435819      4.114340
  H      -5.064159     -6.269710      1.369064
  H      -4.583683     -7.875872      1.996467
  H      -2.313147     -3.991892      0.475948
  H      -3.945017     -4.659473      0.322449
  H      -1.608887     -5.548942      2.064675
  H      -2.518571     -6.537248      0.883276
  C      -3.928770     -1.794249      0.352146
  C      -3.618695     -2.119560      1.819306
  C      -2.306522     -1.401844      2.297369
  C      -1.041972     -2.014164      1.754203
  C      -0.425202     -3.081528      2.437463
  C       0.722478     -3.693036      1.930656
  C       1.295304     -3.250776      0.728285
  C       2.535244     -3.898618      0.202630
  Cl      4.026288     -3.094439      0.879017
  C       0.700785     -2.171928      0.053525
  C      -0.451748     -1.562153      0.560455
  C      -7.906838     -5.660962      5.224882
  C      -7.118223     -4.759194      4.266206
  C      -7.969402     -4.377870      3.009414
  C      -9.014323     -3.347988      3.341030
  C     -10.342594     -3.710061      3.625364
  C     -11.291835     -2.743389      3.970084
  C     -10.938693     -1.386048      4.037886
  C     -11.951132     -0.352339      4.420010
  Cl    -12.006599     -0.142061      6.231755
  C      -9.611523     -1.018938      3.758004
  C      -8.665475     -1.986467      3.413018
  C      -0.548631     -4.481573      6.441665
  C      -2.045576     -4.259506      6.183825
  C      -2.873274     -4.606425      7.482213
  C      -3.130192     -6.078492      7.673289
  C      -2.282025     -6.887654      8.450021
  C      -2.508583     -8.264131      8.563569
  C      -3.602653     -8.863095      7.918652
  C      -3.831089    -10.336968      7.993821
  Cl     -3.026992    -11.154186      6.571195
  C      -4.465760     -8.056975      7.162949
  C      -4.234058     -6.687114      7.042296
  H      -4.841203     -2.317644      0.024007
  H      -4.097798     -0.713223      0.254603
  H      -3.105364     -2.077792     -0.321040
  H      -4.420978     -1.667174      2.421440
  H      -2.384716     -0.344236      2.003750
  H      -2.287514     -1.467838      3.396898
  H      -0.872299     -3.435149      3.371034
  H       1.191619     -4.522312      2.472356
  H       2.621873     -3.808030     -0.886693
  H       2.604811     -4.950543      0.506947
  H       1.147797     -1.807234     -0.877282
  H      -0.899412     -0.721108      0.020712
  H      -8.804692     -5.128367      5.566794
  H      -8.221124     -6.597257      4.736206
  H      -7.295824     -5.915886      6.104831
  H      -6.911286     -3.816963      4.794465
  H      -7.267752     -3.974160      2.260957
  H      -8.442995     -5.283069      2.595266
  H     -10.640157     -4.762975      3.568547
  H     -12.322421     -3.043971      4.186757
  H     -11.704556      0.637413      4.017438
  H     -12.967999     -0.640152      4.127404
  H      -9.323187      0.036659      3.806419
  H      -7.637095     -1.685208      3.179904
  H      -0.223580     -3.805649      7.243866
  H       0.044350     -4.254604      5.541941
  H      -0.329868     -5.515629      6.749444
  H      -2.189199     -3.179218      6.035303
  H      -3.843453     -4.090025      7.407390
  H      -2.315528     -4.193695      8.335442
  H      -1.426441     -6.436528      8.963453
  H      -1.828972     -8.882639      9.159035
  H      -4.893076    -10.600389      7.919881
  H      -3.387277    -10.786875      8.889583
  H      -5.326843     -8.517631      6.665209
  H      -4.901230     -6.070068      6.436463
  N      -4.575251     -2.831560      4.774128
  H      -4.848475     -1.977478      5.283535
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655528-VVxa/orca E -7149.366492420846
  N      -3.623680     -3.567435      2.132652
  C      -3.140484     -4.454756      1.064253
  C      -2.610824     -5.741541      1.664650
  N      -3.501550     -6.169945      2.785655
  C      -4.751961     -6.814926      2.281543
  C      -5.839853     -6.674851      3.326792
  N      -5.803549     -5.312238      3.878527
  Mo     -4.085208     -4.367685      3.855371
  N      -2.556934     -4.921448      4.963927
  C      -1.890697     -6.190192      4.639679
  C      -2.785917     -7.040829      3.764826
  H      -1.666779     -6.776272      5.543492
  H      -0.922237     -5.999645      4.141182
  H      -3.542951     -7.521157      4.404827
  H      -2.217014     -7.830670      3.249302
  H      -6.804669     -6.896736      2.844657
  H      -5.712290     -7.424216      4.128748
  H      -5.057500     -6.266358      1.377987
  H      -4.572920     -7.868095      2.011953
  H      -2.320082     -3.993742      0.494782
  H      -3.949674     -4.664692      0.340828
  H      -1.612346     -5.544530      2.086200
  H      -2.520781     -6.538143      0.909157
  C      -3.943582     -1.819102      0.363542
  C      -3.625831     -2.125767      1.830622
  C      -2.316157     -1.415057      2.309511
  C      -1.048318     -2.024491      1.766943
  C      -0.424092     -3.086172      2.449029
  C       0.721774     -3.694886      1.938301
  C       1.286214     -3.254306      0.731827
  C       2.524804     -3.900556      0.200382
  Cl      4.025565     -3.096826      0.863572
  C       0.684756     -2.179937      0.059048
  C      -0.465519     -1.573731      0.570669
  C      -7.878967     -5.658639      5.231437
  C      -7.103842     -4.753494      4.269742
  C      -7.947323     -4.372446      3.012404
  C      -8.993193     -3.340332      3.341770
  C     -10.321375     -3.700501      3.621243
  C     -11.268692     -2.733646      3.964562
  C     -10.913241     -1.378484      4.035950
  C     -11.923666     -0.343451      4.417966
  Cl    -11.987344     -0.128703      6.232883
  C      -9.586236     -1.013508      3.759117
  C      -8.641900     -1.980985      3.415601
  C      -0.580461     -4.461623      6.434265
  C      -2.077583     -4.245853      6.183023
  C      -2.913113     -4.601875      7.466580
  C      -3.158116     -6.077133      7.657657
  C      -2.300969     -6.876891      8.431994
  C      -2.508100     -8.255009      8.542036
  C      -3.592125     -8.867773      7.896260
  C      -3.797433    -10.346039      7.966528
  Cl     -2.986525    -11.158802      6.538700
  C      -4.468310     -8.070547      7.145462
  C      -4.254211     -6.698396      7.028762
  H      -4.857398     -2.346436      0.040893
  H      -4.115936     -0.737526      0.259028
  H      -3.122605     -2.103539     -0.314753
  H      -4.428321     -1.675673      2.432947
  H      -2.398602     -0.356934      2.013940
  H      -2.298195     -1.473971      3.410566
  H      -0.861992     -3.439882      3.388435
  H       1.197387     -4.521185      2.481306
  H       2.603101     -3.814970     -0.890818
  H       2.595086     -4.953030      0.505544
  H       1.125790     -1.815089     -0.875868
  H      -0.919895     -0.734731      0.030979
  H      -8.778869     -5.128078      5.576636
  H      -8.194891     -6.597938      4.745800
  H      -7.264930     -5.911148      6.111897
  H      -6.893810     -3.810972      4.794938
  H      -7.245915     -3.968657      2.262406
  H      -8.421164     -5.277396      2.594024
  H     -10.620480     -4.754042      3.561714
  H     -12.301473     -3.032892      4.178390
  H     -11.674702      0.646271      4.014499
  H     -12.941041     -0.627744      4.120684
  H      -9.295939      0.042700      3.809690
  H      -7.611292     -1.680026      3.185762
  H      -0.260064     -3.783192      7.238466
  H       0.014303     -4.229464      5.535060
  H      -0.351739     -5.494691      6.743087
  H      -2.228133     -3.167841      6.031570
  H      -3.886383     -4.089010      7.390968
  H      -2.359859     -4.183343      8.321546
  H      -1.450364     -6.415145      8.946773
  H      -1.818721     -8.865877      9.136224
  H      -4.856436    -10.625095      7.895770
  H      -3.346713    -10.792330      8.861659
  H      -5.325730     -8.540357      6.647370
  H      -4.934951     -6.089829      6.427055
  N      -4.556380     -2.913942      4.717211
  H      -4.832657     -2.061073      5.222997
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655528-VVxa/orca E -7149.369771172953
  N      -3.595072     -3.572608      2.136207
  C      -3.101479     -4.462073      1.083668
  C      -2.586460     -5.744892      1.697137
  N      -3.509366     -6.170178      2.782592
  C      -4.751762     -6.785473      2.244900
  C      -5.845062     -6.649201      3.278467
  N      -5.803802     -5.299842      3.842655
  Mo     -4.094921     -4.347005      3.854517
  N      -2.594073     -4.940862      4.969238
  C      -1.941138     -6.210477      4.652431
  C      -2.839857     -7.048561      3.775602
  H      -1.732691     -6.790169      5.564280
  H      -0.965808     -6.028435      4.164475
  H      -3.619598     -7.510474      4.399023
  H      -2.279883     -7.851418      3.269259
  H      -6.811165     -6.849846      2.789266
  H      -5.736896     -7.407157      4.075170
  H      -5.030865     -6.221893      1.342715
  H      -4.575223     -7.836628      1.964023
  H      -2.270864     -3.998439      0.530983
  H      -3.898831     -4.666457      0.345818
  H      -1.600356     -5.556524      2.147339
  H      -2.480885     -6.544172      0.945751
  C      -3.921731     -1.830985      0.368652
  C      -3.600751     -2.129165      1.835353
  C      -2.291804     -1.425163      2.312890
  C      -1.021073     -2.026490      1.770411
  C      -0.369667     -3.059232      2.468984
  C       0.769842     -3.671787      1.949776
  C       1.301341     -3.262193      0.717622
  C       2.530375     -3.914658      0.172600
  Cl      4.043842     -3.089349      0.777839
  C       0.674685     -2.212618      0.029905
  C      -0.468261     -1.602343      0.551115
  C      -7.880880     -5.657633      5.179918
  C      -7.101848     -4.736094      4.239523
  C      -7.931472     -4.331497      2.984847
  C      -8.989859     -3.315367      3.325628
  C     -10.318984     -3.691560      3.573837
  C     -11.276135     -2.741896      3.935521
  C     -10.929298     -1.388672      4.057752
  C     -11.948798     -0.373127      4.463053
  Cl    -12.029248     -0.210948      6.283491
  C      -9.602878     -1.006834      3.804423
  C      -8.648523     -1.957250      3.443117
  C      -0.613660     -4.454533      6.420755
  C      -2.113516     -4.250480      6.182036
  C      -2.943086     -4.605850      7.463585
  C      -3.172926     -6.079024      7.679065
  C      -2.265274     -6.873934      8.397725
  C      -2.452348     -8.254038      8.510981
  C      -3.567480     -8.873919      7.928786
  C      -3.749359    -10.354940      7.998927
  Cl     -3.039917    -11.155536      6.509905
  C      -4.503544     -8.077654      7.251887
  C      -4.306750     -6.704027      7.128629
  H      -4.835453     -2.357404      0.049620
  H      -4.094503     -0.750285      0.258960
  H      -3.103592     -2.113900     -0.311340
  H      -4.405842     -1.685211      2.438211
  H      -2.376781     -0.367933      2.015581
  H      -2.273380     -1.472489      3.413752
  H      -0.774393     -3.383921      3.432294
  H       1.267817     -4.472497      2.508055
  H       2.580915     -3.857624     -0.921372
  H       2.613711     -4.958721      0.499589
  H       1.091113     -1.869287     -0.922703
  H      -0.942646     -0.784047     -0.000348
  H      -8.784543     -5.135234      5.526625
  H      -8.195324     -6.587056      4.677801
  H      -7.276464     -5.924274      6.061544
  H      -6.884727     -3.805066      4.780662
  H      -7.228372     -3.905944      2.249886
  H      -8.393702     -5.227342      2.537327
  H     -10.610072     -4.742988      3.476301
  H     -12.308421     -3.053230      4.126201
  H     -11.704727      0.629124      4.090730
  H     -12.961366     -0.653476      4.148829
  H      -9.320599      0.047827      3.890483
  H      -7.618443     -1.642903      3.236635
  H      -0.291594     -3.768906      7.217790
  H      -0.026410     -4.223395      5.517905
  H      -0.372924     -5.480756      6.737703
  H      -2.272093     -3.175547      6.017876
  H      -3.917955     -4.096915      7.395170
  H      -2.388615     -4.174033      8.310924
  H      -1.390190     -6.407600      8.862093
  H      -1.722499     -8.860814      9.056588
  H      -4.806580    -10.646320      8.006496
  H      -3.229443    -10.803086      8.853765
  H      -5.392684     -8.547313      6.816149
  H      -5.041585     -6.096523      6.594459
  N      -4.559271     -2.912993      4.698222
  H      -4.836248     -2.059477      5.200252
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655528-VVxa/orca E -7149.371930201472
  N      -3.566025     -3.583680      2.128009
  C      -3.050625     -4.486632      1.099566
  C      -2.544794     -5.761401      1.744787
  N      -3.502997     -6.184392      2.793690
  C      -4.744825     -6.767558      2.231213
  C      -5.845589     -6.627390      3.261522
  N      -5.794980     -5.283790      3.835206
  Mo     -4.090960     -4.322723      3.854472
  N      -2.609887     -4.934967      4.981462
  C      -1.974147     -6.218212      4.691941
  C      -2.884816     -7.054594      3.820085
  H      -1.784616     -6.778418      5.620508
  H      -0.991488     -6.057945      4.211693
  H      -3.692368     -7.474637      4.432887
  H      -2.340210     -7.886955      3.343495
  H      -6.814774     -6.807651      2.770288
  H      -5.753644     -7.390867      4.055018
  H      -5.001090     -6.191369      1.332264
  H      -4.579169     -7.818523      1.940288
  H      -2.211282     -4.021402      0.560669
  H      -3.832146     -4.699799      0.347691
  H      -1.580157     -5.566293      2.230505
  H      -2.407019     -6.567168      1.004372
  C      -3.903281     -1.857171      0.341184
  C      -3.581307     -2.138791      1.809336
  C      -2.275178     -1.442435      2.284738
  C      -1.005352     -2.052272      1.756333
  C      -0.355714     -3.071162      2.475840
  C       0.784584     -3.695724      1.969903
  C       1.316832     -3.312540      0.728495
  C       2.547805     -3.971394      0.196878
  Cl      4.055913     -3.131501      0.788772
  C       0.687776     -2.279561      0.016928
  C      -0.455382     -1.657295      0.525304
  C      -7.877819     -5.631088      5.175336
  C      -7.091344     -4.708434      4.245241
  C      -7.914885     -4.290435      2.996678
  C      -8.990798     -3.296858      3.348495
  C     -10.318755     -3.695667      3.567117
  C     -11.292035     -2.767689      3.945497
  C     -10.962246     -1.414745      4.114532
  C     -11.996538     -0.424895      4.539463
  Cl    -12.088957     -0.312169      6.361498
  C      -9.637852     -1.009429      3.885276
  C      -8.667227     -1.938299      3.507809
  C      -0.632375     -4.402951      6.440323
  C      -2.130948     -4.217290      6.184980
  C      -2.983830     -4.575254      7.437812
  C      -3.195334     -6.050074      7.640797
  C      -2.272479     -6.843843      8.342587
  C      -2.442585     -8.228070      8.437754
  C      -3.550230     -8.855037      7.847753
  C      -3.715580    -10.337223      7.911067
  Cl     -3.009662    -11.132933      6.419525
  C      -4.500009     -8.060768      7.185744
  C      -4.322591     -6.681316      7.084738
  H      -4.816774     -2.382839      0.031087
  H      -4.073542     -0.779140      0.215538
  H      -3.089743     -2.147499     -0.336324
  H      -4.388985     -1.697794      2.408984
  H      -2.348929     -0.385997      1.984135
  H      -2.263155     -1.478060      3.384346
  H      -0.756286     -3.373013      3.445880
  H       1.282226     -4.478661      2.547468
  H       2.600348     -3.932584     -0.896277
  H       2.637115     -5.008134      0.539284
  H       1.104853     -1.955127     -0.938745
  H      -0.925867     -0.850193     -0.040003
  H      -8.782084     -5.111384      5.519977
  H      -8.194059     -6.553659      4.668495
  H      -7.283063     -5.904094      6.057557
  H      -6.861136     -3.786286      4.793508
  H      -7.215870     -3.841651      2.274553
  H      -8.361062     -5.179716      2.525719
  H     -10.595067     -4.743990      3.433871
  H     -12.320162     -3.095469      4.113105
  H     -11.764903      0.589055      4.196646
  H     -13.002623     -0.708903      4.213354
  H      -9.370466      0.042911      4.003716
  H      -7.641924     -1.605941      3.323522
  H      -0.323390     -3.709884      7.234397
  H      -0.038958     -4.172564      5.544805
  H      -0.382721     -5.420227      6.768300
  H      -2.300017     -3.147926      5.999810
  H      -3.961092     -4.080828      7.337839
  H      -2.470546     -4.133530      8.305222
  H      -1.409385     -6.373471      8.818251
  H      -1.709143     -8.830280      8.977931
  H      -4.767652    -10.640598      7.927664
  H      -3.184268    -10.782713      8.758249
  H      -5.384807     -8.532282      6.751190
  H      -5.072625     -6.075413      6.572257
  N      -4.552903     -2.879091      4.680904
  H      -4.829268     -2.021486      5.171186
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655528-VVxa/orca E -7149.373075315767
  N      -3.535664     -3.580820      2.141086
  C      -3.025308     -4.481688      1.116753
  C      -2.528387     -5.751957      1.766550
  N      -3.502163     -6.179688      2.789857
  C      -4.739663     -6.736183      2.210090
  C      -5.842586     -6.600639      3.232285
  N      -5.780821     -5.269731      3.819278
  Mo     -4.086059     -4.298315      3.866024
  N      -2.629222     -4.958360      4.989432
  C      -1.998332     -6.235511      4.693495
  C      -2.914784     -7.055296      3.820951
  H      -1.810906     -6.795557      5.622512
  H      -1.014957     -6.075910      4.214718
  H      -3.734767     -7.459209      4.426672
  H      -2.381290     -7.899810      3.350811
  H      -6.813365     -6.757107      2.735666
  H      -5.769153     -7.376276      4.015770
  H      -4.983601     -6.146854      1.316560
  H      -4.580804     -7.784895      1.903830
  H      -2.183621     -4.014567      0.582571
  H      -3.804088     -4.689755      0.360695
  H      -1.571799     -5.557798      2.267860
  H      -2.375312     -6.555722      1.025259
  C      -3.899082     -1.875553      0.350695
  C      -3.558792     -2.135787      1.817520
  C      -2.248461     -1.439795      2.276518
  C      -0.979317     -2.043740      1.741951
  C      -0.305579     -3.034693      2.475064
  C       0.828467     -3.664060      1.963050
  C       1.329598     -3.312504      0.700499
  C       2.551948     -3.977029      0.156404
  Cl      4.068733     -3.118120      0.696380
  C       0.677884     -2.303855     -0.024210
  C      -0.458171     -1.676777      0.490755
  C      -7.875551     -5.623096      5.134926
  C      -7.075880     -4.687379      4.230468
  C      -7.880374     -4.243088      2.980838
  C      -8.977579     -3.274299      3.337234
  C     -10.305997     -3.693283      3.501593
  C     -11.298294     -2.790317      3.887504
  C     -10.987316     -1.443099      4.119144
  C     -12.042296     -0.481025      4.555632
  Cl    -12.174605     -0.431873      6.378384
  C      -9.662734     -1.016625      3.940347
  C      -8.673206     -1.920634      3.555598
  C      -0.636731     -4.436871      6.414190
  C      -2.136464     -4.238262      6.188970
  C      -2.982891     -4.586601      7.449391
  C      -3.200921     -6.055483      7.682201
  C      -2.248476     -6.857526      8.331699
  C      -2.422420     -8.239863      8.427324
  C      -3.564048     -8.856401      7.894903
  C      -3.727285    -10.338589      7.950691
  Cl     -3.127578    -11.122852      6.407491
  C      -4.549571     -8.050881      7.304154
  C      -4.366948     -6.672975      7.200087
  H      -4.819165     -2.402664      0.060666
  H      -4.068593     -0.798689      0.209670
  H      -3.094523     -2.175482     -0.334552
  H      -4.364192     -1.700953      2.423178
  H      -2.324419     -0.382362      1.975342
  H      -2.228246     -1.463098      3.376941
  H      -0.682379     -3.313326      3.461888
  H       1.344714     -4.426082      2.553088
  H       2.578909     -3.962555     -0.938744
  H       2.655206     -5.007049      0.516184
  H       1.072958     -2.001264     -0.996927
  H      -0.946001     -0.887228     -0.085456
  H      -8.786571     -5.109615      5.472611
  H      -8.187439     -6.537582      4.609736
  H      -7.297195     -5.908546      6.024793
  H      -6.837115     -3.778711      4.796382
  H      -7.175870     -3.763948      2.283004
  H      -8.305190     -5.122376      2.471446
  H     -10.567691     -4.738635      3.319299
  H     -12.327890     -3.133961      4.013067
  H     -11.817126      0.547306      4.252141
  H     -13.038251     -0.764201      4.197722
  H      -9.409717      0.033669      4.104947
  H      -7.646566     -1.570738      3.413029
  H      -0.306812     -3.751077      7.207000
  H      -0.057718     -4.204144      5.509443
  H      -0.386914     -5.457728      6.733384
  H      -2.300437     -3.170691      5.994600
  H      -3.957676     -4.085914      7.351899
  H      -2.469321     -4.133731      8.312682
  H      -1.357460     -6.395783      8.763156
  H      -1.663023     -8.850533      8.921353
  H      -4.776500    -10.641680      8.037471
  H      -3.139690    -10.794432      8.754685
  H      -5.464643     -8.511737      6.922517
  H      -5.145628     -6.057106      6.745115
  N      -4.551088     -2.834811      4.706305
  H      -4.827075     -1.977101      5.197581
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655528-VVxa/orca E -7149.374124764300
  N      -3.525270     -3.602924      2.130052
  C      -3.019220     -4.514559      1.108350
  C      -2.524809     -5.783274      1.768364
  N      -3.498481     -6.209553      2.794144
  C      -4.748612     -6.755002      2.228775
  C      -5.849512     -6.602846      3.257456
  N      -5.768317     -5.268588      3.842832
  Mo     -4.070445     -4.297811      3.869007
  N      -2.616582     -4.967978      4.991341
  C      -1.990152     -6.253542      4.704975
  C      -2.915856     -7.075228      3.838999
  H      -1.802062     -6.806857      5.637587
  H      -1.007765     -6.102440      4.222083
  H      -3.739955     -7.454987      4.453979
  H      -2.394517     -7.937722      3.387413
  H      -6.824125     -6.748372      2.765491
  H      -5.782690     -7.377108      4.042690
  H      -4.996532     -6.166142      1.336813
  H      -4.607788     -7.806226      1.921084
  H      -2.180001     -4.054394      0.564548
  H      -3.802549     -4.727309      0.358586
  H      -1.571996     -5.579648      2.271621
  H      -2.360119     -6.588458      1.030433
  C      -3.916936     -1.926737      0.313223
  C      -3.564698     -2.159253      1.781058
  C      -2.262397     -1.441297      2.226158
  C      -0.984944     -2.038988      1.706817
  C      -0.297928     -2.998723      2.467856
  C       0.853410     -3.616405      1.980711
  C       1.356899     -3.285398      0.713863
  C       2.599148     -3.932566      0.195226
  Cl      4.087564     -3.025993      0.732383
  C       0.689150     -2.309561     -0.040914
  C      -0.463615     -1.693513      0.449574
  C      -7.873382     -5.591875      5.161541
  C      -7.059870     -4.668837      4.257700
  C      -7.858679     -4.214816      3.009393
  C      -8.966014     -3.258811      3.368133
  C     -10.294597     -3.686315      3.504809
  C     -11.297028     -2.793761      3.889047
  C     -10.996176     -1.448806      4.145593
  C     -12.062671     -0.498281      4.578400
  Cl    -12.216469     -0.471558      6.398684
  C      -9.670411     -1.014469      3.997754
  C      -8.670930     -1.908125      3.614845
  C      -0.622508     -4.453309      6.427096
  C      -2.117426     -4.242985      6.191325
  C      -2.984869     -4.578308      7.438652
  C      -3.214258     -6.046208      7.663505
  C      -2.278786     -6.854923      8.329771
  C      -2.461261     -8.236428      8.416254
  C      -3.593003     -8.845957      7.855474
  C      -3.762707    -10.326834      7.901776
  Cl     -3.136294    -11.102445      6.366798
  C      -4.558800     -8.035478      7.241272
  C      -4.369001     -6.657376      7.147914
  H      -4.837445     -2.462257      0.042613
  H      -4.090938     -0.854045      0.150593
  H      -3.117968     -2.238626     -0.372324
  H      -4.372050     -1.726513      2.384444
  H      -2.345293     -0.387794      1.913388
  H      -2.243111     -1.450157      3.326542
  H      -0.679625     -3.264594      3.455763
  H       1.378524     -4.353291      2.593233
  H       2.637108     -3.937860     -0.899407
  H       2.725550     -4.952078      0.575987
  H       1.085048     -2.023335     -1.017556
  H      -0.961034     -0.927270     -0.148246
  H      -8.781297     -5.069956      5.492990
  H      -8.191338     -6.505221      4.639168
  H      -7.302861     -5.878922      6.054673
  H      -6.806915     -3.764919      4.823936
  H      -7.152993     -3.721048      2.323342
  H      -8.272699     -5.089748      2.484709
  H     -10.548272     -4.729069      3.301494
  H     -12.326455     -3.143283      3.992175
  H     -11.840660      0.534821      4.290309
  H     -13.052349     -0.784120      4.206395
  H      -9.424875      0.033504      4.182736
  H      -7.644762     -1.551417      3.493697
  H      -0.291193     -3.776044      7.226174
  H      -0.037476     -4.219154      5.527225
  H      -0.381812     -5.477765      6.739409
  H      -2.271220     -3.176260      5.987169
  H      -3.956087     -4.078677      7.309157
  H      -2.501078     -4.121940      8.317294
  H      -1.397459     -6.399376      8.785255
  H      -1.716764     -8.851823      8.925577
  H      -4.813835    -10.627619      7.967402
  H      -3.190261    -10.788389      8.713054
  H      -5.462391     -8.492369      6.830831
  H      -5.127269     -6.038260      6.664620
  N      -4.521401     -2.830222      4.697828
  H      -4.791130     -1.968735      5.182804
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655528-VVxa/orca E -7149.374845976560
  N      -3.514105     -3.574705      2.134305
  C      -3.001333     -4.484606      1.109258
  C      -2.513857     -5.757973      1.767745
  N      -3.489470     -6.191863      2.790193
  C      -4.743861     -6.731444      2.227525
  C      -5.848429     -6.574605      3.254335
  N      -5.757864     -5.241442      3.850100
  Mo     -4.063078     -4.260536      3.879118
  N      -2.619128     -4.951536      5.002909
  C      -1.988917     -6.240038      4.714685
  C      -2.909898     -7.058559      3.839027
  H      -1.802676     -6.799617      5.643407
  H      -1.005461     -6.086529      4.235228
  H      -3.737745     -7.430511      4.455996
  H      -2.391310     -7.927862      3.398187
  H      -6.820844     -6.711538      2.756511
  H      -5.789498     -7.353842      4.035180
  H      -4.995310     -6.138493      1.338420
  H      -4.614980     -7.782275      1.913549
  H      -2.157685     -4.027006      0.570254
  H      -3.781217     -4.693288      0.354785
  H      -1.565517     -5.547396      2.279134
  H      -2.332557     -6.556006      1.026082
  C      -3.900885     -1.891666      0.313988
  C      -3.542036     -2.128866      1.779373
  C      -2.225387     -1.434099      2.213734
  C      -0.967068     -2.070003      1.690585
  C      -0.304465     -3.046557      2.452120
  C       0.835255     -3.688359      1.968097
  C       1.349381     -3.366899      0.703954
  C       2.586062     -4.030166      0.191758
  Cl      4.082353     -3.144662      0.743201
  C       0.700515     -2.382412     -0.055289
  C      -0.440276     -1.742567      0.430980
  C      -7.878433     -5.575476      5.144779
  C      -7.053134     -4.641280      4.263083
  C      -7.838587     -4.161506      3.015783
  C      -8.972100     -3.239235      3.381377
  C     -10.296354     -3.692431      3.461473
  C     -11.324632     -2.830660      3.846261
  C     -11.054641     -1.491463      4.159505
  C     -12.150845     -0.574076      4.591669
  Cl    -12.350443     -0.605062      6.407334
  C      -9.732321     -1.031807      4.071686
  C      -8.707266     -1.894804      3.687996
  C      -0.616370     -4.447047      6.435316
  C      -2.109742     -4.228903      6.206351
  C      -2.977407     -4.560917      7.454701
  C      -3.205121     -6.030376      7.676410
  C      -2.266335     -6.842914      8.332933
  C      -2.448090     -8.224672      8.409279
  C      -3.581984     -8.830375      7.848442
  C      -3.746581    -10.312533      7.875193
  Cl     -3.138089    -11.055191      6.317206
  C      -4.549073     -8.016803      7.242533
  C      -4.359726     -6.638627      7.158246
  H      -4.839403     -2.402784      0.055247
  H      -4.046382     -0.815119      0.147606
  H      -3.117588     -2.229836     -0.378009
  H      -4.338279     -1.684390      2.389362
  H      -2.282091     -0.378808      1.900856
  H      -2.201383     -1.443987      3.314542
  H      -0.696736     -3.305910      3.438384
  H       1.343641     -4.436383      2.582087
  H       2.631265     -4.030816     -0.902950
  H       2.697514     -5.053032      0.569148
  H       1.103243     -2.107312     -1.033060
  H      -0.920942     -0.967482     -0.170383
  H      -8.790748     -5.057944      5.471514
  H      -8.189489     -6.482856      4.606665
  H      -7.318547     -5.874417      6.041851
  H      -6.799332     -3.749037      4.847550
  H      -7.129485     -3.631327      2.360053
  H      -8.224494     -5.027430      2.454873
  H     -10.525812     -4.731732      3.213256
  H     -12.351336     -3.199793      3.905004
  H     -11.942066      0.471511      4.339822
  H     -13.125110     -0.868317      4.186152
  H      -9.509915      0.012623      4.303518
  H      -7.683459     -1.517724      3.611461
  H      -0.279672     -3.784451      7.244722
  H      -0.035991     -4.198482      5.535740
  H      -0.376362     -5.478009      6.727648
  H      -2.258631     -3.161128      6.003113
  H      -3.950894     -4.068061      7.310947
  H      -2.507193     -4.098722      8.337520
  H      -1.381417     -6.390945      8.786731
  H      -1.699512     -8.844461      8.908595
  H      -4.795866    -10.618859      7.949766
  H      -3.160322    -10.784623      8.670834
  H      -5.452155     -8.471992      6.827035
  H      -5.113725     -6.016828      6.671739
  N      -4.512107     -2.798476      4.706338
  H      -4.783582     -1.937713      5.191498
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655528-VVxa/orca E -7149.375296229106
  N      -3.504736     -3.589734      2.121371
  C      -3.009600     -4.519144      1.101193
  C      -2.532053     -5.790529      1.768450
  N      -3.501188     -6.201092      2.806542
  C      -4.764292     -6.740294      2.263136
  C      -5.862062     -6.555481      3.292595
  N      -5.754332     -5.213840      3.872703
  Mo     -4.054416     -4.237922      3.882798
  N      -2.617456     -4.944040      5.008383
  C      -1.992414     -6.239553      4.725937
  C      -2.916557     -7.062086      3.857820
  H      -1.806192     -6.797913      5.655010
  H      -1.009658     -6.091784      4.243113
  H      -3.742157     -7.425652      4.485452
  H      -2.403353     -7.938145      3.425928
  H      -6.835921     -6.690632      2.797893
  H      -5.806941     -7.324633      4.083742
  H      -5.020690     -6.158679      1.366533
  H      -4.651728     -7.797063      1.964475
  H      -2.165679     -4.082460      0.546938
  H      -3.800435     -4.727957      0.357921
  H      -1.576926     -5.579275      2.269455
  H      -2.360207     -6.596270      1.033646
  C      -3.898509     -1.950795      0.261986
  C      -3.534377     -2.151839      1.731733
  C      -2.221768     -1.432616      2.149876
  C      -0.950713     -2.066680      1.651731
  C      -0.269347     -2.996251      2.454632
  C       0.885158     -3.632569      2.001014
  C       1.397219     -3.351439      0.726688
  C       2.651605     -4.005645      0.245141
  Cl      4.125225     -3.067555      0.773748
  C       0.730408     -2.412575     -0.073673
  C      -0.424712     -1.777265      0.382885
  C      -7.872879     -5.534799      5.172431
  C      -7.045054     -4.604777      4.287721
  C      -7.829157     -4.116747      3.041965
  C      -8.977346     -3.213440      3.409471
  C     -10.297787     -3.681445      3.456649
  C     -11.341788     -2.837901      3.837762
  C     -11.091737     -1.502490      4.181001
  C     -12.206558     -0.604267      4.608773
  Cl    -12.430734     -0.658625      6.421732
  C      -9.772926     -1.027889      4.127615
  C      -8.732375     -1.872649      3.746689
  C      -0.611770     -4.463077      6.445997
  C      -2.103421     -4.231260      6.217404
  C      -2.973402     -4.564873      7.464624
  C      -3.207811     -6.036892      7.672125
  C      -2.270080     -6.860555      8.315438
  C      -2.454807     -8.242582      8.372124
  C      -3.590910     -8.837398      7.804611
  C      -3.756070    -10.320677      7.801395
  Cl     -3.168473    -11.021750      6.215150
  C      -4.557064     -8.013485      7.212492
  C      -4.364716     -6.635183      7.147183
  H      -4.841567     -2.464091      0.020779
  H      -4.039239     -0.877576      0.069928
  H      -3.119905     -2.311471     -0.424885
  H      -4.331729     -1.694915      2.332066
  H      -2.288969     -0.387388      1.807597
  H      -2.201465     -1.413066      3.251202
  H      -0.660602     -3.222790      3.450048
  H       1.407136     -4.344639      2.647280
  H       2.702887     -4.043802     -0.849008
  H       2.783264     -5.012223      0.659142
  H       1.130262     -2.170239     -1.062148
  H      -0.920896     -1.038703     -0.252419
  H      -8.780872     -5.010931      5.502232
  H      -8.190759     -6.441445      4.635579
  H      -7.309893     -5.836767      6.067777
  H      -6.783771     -3.714905      4.873915
  H      -7.120724     -3.570070      2.398156
  H      -8.200384     -4.981689      2.468523
  H     -10.511250     -4.719344      3.185656
  H     -12.366304     -3.218533      3.870647
  H     -12.008181      0.447023      4.370952
  H     -13.170913     -0.907469      4.185590
  H      -9.565775      0.014458      4.385261
  H      -7.710229     -1.484229      3.696213
  H      -0.273325     -3.817482      7.268759
  H      -0.029058     -4.199941      5.550315
  H      -0.377722     -5.501384      6.718569
  H      -2.243815     -3.160338      6.022175
  H      -3.945638     -4.068270      7.318938
  H      -2.502189     -4.109178      8.349744
  H      -1.380302     -6.417493      8.770666
  H      -1.704974     -8.872167      8.858958
  H      -4.804817    -10.628642      7.882150
  H      -3.159490    -10.810712      8.578778
  H      -5.461782     -8.461813      6.790809
  H      -5.116074     -6.004078      6.667461
  N      -4.487170     -2.760304      4.691901
  H      -4.751018     -1.890365      5.166313
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655528-VVxa/orca E -7149.375656548665
  N      -3.491857     -3.565438      2.115492
  C      -3.002116     -4.496560      1.092617
  C      -2.530659     -5.773618      1.754442
  N      -3.497683     -6.176066      2.797277
  C      -4.760193     -6.716898      2.254143
  C      -5.857429     -6.526668      3.283455
  N      -5.748441     -5.184417      3.864920
  Mo     -4.047779     -4.206395      3.879741
  N      -2.617489     -4.928013      5.006902
  C      -1.989495     -6.221654      4.715133
  C      -2.908272     -7.044075      3.839830
  H      -1.802748     -6.787314      5.639302
  H      -1.007007     -6.065608      4.234299
  H      -3.730740     -7.420005      4.463950
  H      -2.388891     -7.911944      3.399803
  H      -6.830354     -6.661049      2.786860
  H      -5.803185     -7.294360      4.075886
  H      -5.014981     -6.137772      1.355281
  H      -4.649885     -7.775055      1.960734
  H      -2.154993     -4.064878      0.539587
  H      -3.795653     -4.697186      0.350037
  H      -1.571739     -5.570220      2.251747
  H      -2.368696     -6.579270      1.017858
  C      -3.867865     -1.920281      0.255134
  C      -3.505411     -2.128704      1.724570
  C      -2.183672     -1.423226      2.140764
  C      -0.921028     -2.078157      1.647085
  C      -0.253006     -3.014217      2.453822
  C       0.889512     -3.671736      2.000654
  C       1.403585     -3.405487      0.723901
  C       2.645860     -4.083155      0.243230
  Cl      4.136549     -3.169931      0.768955
  C       0.751025     -2.459749     -0.079590
  C      -0.392388     -1.803577      0.376197
  C      -7.865046     -5.522483      5.163275
  C      -7.040048     -4.583032      4.284981
  C      -7.824323     -4.085633      3.043390
  C      -8.988842     -3.207100      3.418029
  C     -10.302079     -3.696511      3.437785
  C     -11.363918     -2.879024      3.825317
  C     -11.139307     -1.548823      4.203566
  C     -12.273727     -0.678523      4.637954
  Cl    -12.512582     -0.768998      6.447811
  C      -9.827726     -1.052321      4.177720
  C      -8.769398     -1.871039      3.789621
  C      -0.607683     -4.456310      6.445356
  C      -2.100833     -4.224483      6.219382
  C      -2.966935     -4.557623      7.471150
  C      -3.208005     -6.028369      7.681909
  C      -2.270306     -6.856406      8.318829
  C      -2.459729     -8.237900      8.374103
  C      -3.601996     -8.826843      7.813612
  C      -3.771311    -10.310213      7.802169
  Cl     -3.216016    -10.997768      6.197441
  C      -4.571451     -7.997217      7.234172
  C      -4.373745     -6.620119      7.169263
  H      -4.819013     -2.417553      0.013614
  H      -3.991392     -0.844429      0.067338
  H      -3.096381     -2.291629     -0.433328
  H      -4.296295     -1.660082      2.324946
  H      -2.238564     -0.380736      1.789599
  H      -2.164105     -1.397561      3.241619
  H      -0.645564     -3.227880      3.451379
  H       1.401400     -4.389307      2.648345
  H       2.695558     -4.125117     -0.850649
  H       2.759475     -5.090562      0.660033
  H       1.152361     -2.229447     -1.070000
  H      -0.879156     -1.062312     -0.262711
  H      -8.770708     -5.000587      5.501795
  H      -8.185196     -6.423458      4.619346
  H      -7.297541     -5.833301      6.052401
  H      -6.782817     -3.697314      4.879932
  H      -7.119510     -3.519727      2.412932
  H      -8.179299     -4.947874      2.456197
  H     -10.495044     -4.731054      3.141061
  H     -12.382319     -3.276128      3.836143
  H     -12.092157      0.379936      4.420185
  H     -13.228135     -0.991644      4.200271
  H      -9.640674     -0.013944      4.463824
  H      -7.752899     -1.466544      3.761658
  H      -0.270921     -3.816003      7.272664
  H      -0.026540     -4.185149      5.551512
  H      -0.371565     -5.495526      6.710120
  H      -2.239634     -3.151984      6.030829
  H      -3.937737     -4.056406      7.333503
  H      -2.482858     -4.104454      8.349905
  H      -1.374822     -6.417925      8.766382
  H      -1.708714     -8.871416      8.853271
  H      -4.819095    -10.615865      7.899532
  H      -3.162134    -10.808095      8.564286
  H      -5.482376     -8.440594      6.821528
  H      -5.127583     -5.983879      6.700329
  N      -4.477750     -2.727069      4.689053
  H      -4.741091     -1.857100      5.163067
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655528-VVxa/orca E -7149.375983659791
  N      -3.477976     -3.534998      2.116419
  C      -2.994966     -4.476120      1.099770
  C      -2.534095     -5.755147      1.765321
  N      -3.501247     -6.133148      2.817063
  C      -4.760891     -6.682066      2.274215
  C      -5.858064     -6.477371      3.299576
  N      -5.750947     -5.129507      3.868161
  Mo     -4.048503     -4.150870      3.887228
  N      -2.627476     -4.883820      5.023466
  C      -1.995564     -6.174808      4.730576
  C      -2.907228     -7.004058      3.853977
  H      -1.810393     -6.739561      5.655819
  H      -1.012739     -6.011631      4.253101
  H      -3.725261     -7.396579      4.473098
  H      -2.376459     -7.860013      3.404520
  H      -6.830425     -6.615609      2.802658
  H      -5.804733     -7.234748      4.101653
  H      -5.008819     -6.116218      1.365304
  H      -4.647846     -7.744997      2.000757
  H      -2.142286     -4.052481      0.548766
  H      -3.790035     -4.670349      0.357462
  H      -1.568560     -5.565252      2.254569
  H      -2.394429     -6.569721      1.034390
  C      -3.823438     -1.897019      0.243702
  C      -3.466988     -2.104034      1.715395
  C      -2.132356     -1.417730      2.125517
  C      -0.883506     -2.106171      1.643692
  C      -0.240563     -3.050809      2.460357
  C       0.881920     -3.744744      2.012692
  C       1.401368     -3.507576      0.732043
  C       2.621411     -4.228299      0.257259
  Cl      4.141300     -3.359048      0.774887
  C       0.775450     -2.551999     -0.080448
  C      -0.348571     -1.859793      0.369808
  C      -7.863073     -5.476705      5.173012
  C      -7.043074     -4.535561      4.290637
  C      -7.830285     -4.043869      3.048824
  C      -9.014066     -3.192276      3.423421
  C     -10.316320     -3.710313      3.422362
  C     -11.399560     -2.923684      3.813517
  C     -11.207918     -1.596053      4.216896
  C     -12.365023     -0.758607      4.655421
  Cl    -12.609714     -0.871316      6.463418
  C      -9.907659     -1.070088      4.210452
  C      -8.827817     -1.858150      3.818752
  C      -0.623724     -4.407710      6.468010
  C      -2.120912     -4.192564      6.242645
  C      -2.978402     -4.553230      7.493635
  C      -3.204896     -6.028682      7.681936
  C      -2.256065     -6.857131      8.300397
  C      -2.425730     -8.242193      8.325487
  C      -3.559387     -8.833983      7.752261
  C      -3.707732    -10.318913      7.702928
  Cl     -3.169650    -10.953909      6.069741
  C      -4.543492     -8.004621      7.196319
  C      -4.365284     -6.624360      7.161927
  H      -4.782198     -2.378253      0.001170
  H      -3.928150     -0.819408      0.055192
  H      -3.057359     -2.282478     -0.442586
  H      -4.249327     -1.613899      2.310113
  H      -2.169723     -0.382332      1.752353
  H      -2.114493     -1.372683      3.225405
  H      -0.635800     -3.239457      3.461705
  H       1.375616     -4.468949      2.666752
  H       2.669313     -4.282139     -0.836043
  H       2.702097     -5.234853      0.683396
  H       1.182476     -2.342593     -1.072906
  H      -0.816338     -1.113080     -0.276495
  H      -8.762626     -4.951012      5.521153
  H      -8.191898     -6.374667      4.630164
  H      -7.287464     -5.791550      6.054863
  H      -6.792338     -3.647297      4.885328
  H      -7.131975     -3.463631      2.424865
  H      -8.167019     -4.910346      2.457444
  H     -10.482963     -4.744129      3.108324
  H     -12.408676     -3.343455      3.807502
  H     -12.208884      0.305866      4.447817
  H     -13.308828     -1.091355      4.209641
  H      -9.746637     -0.033177      4.516333
  H      -7.820122     -1.431698      3.808349
  H      -0.299636     -3.771174      7.303051
  H      -0.044268     -4.118449      5.579233
  H      -0.373839     -5.445896      6.723209
  H      -2.271601     -3.118570      6.071657
  H      -3.953154     -4.054612      7.379519
  H      -2.478650     -4.112973      8.370107
  H      -1.365722     -6.415986      8.754914
  H      -1.665791     -8.875482      8.790125
  H      -4.749421    -10.642117      7.807553
  H      -3.080286    -10.828879      8.441607
  H      -5.449649     -8.451279      6.777529
  H      -5.131116     -5.987290      6.714453
  N      -4.475449     -2.661918      4.684445
  H      -4.738332     -1.787726      5.150756
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655528-VVxa/orca E -7149.376087264061
  N      -3.470854     -3.528723      2.105183
  C      -2.994752     -4.471562      1.086791
  C      -2.538725     -5.755089      1.749417
  N      -3.503072     -6.124290      2.808411
  C      -4.764469     -6.675487      2.268593
  C      -5.859863     -6.465771      3.295911
  N      -5.751905     -5.115629      3.858710
  Mo     -4.045907     -4.140580      3.877546
  N      -2.626054     -4.878638      5.015375
  C      -1.992094     -6.167519      4.717775
  C      -2.903794     -6.998303      3.840714
  H      -1.803015     -6.730727      5.643048
  H      -1.011293     -5.999687      4.237969
  H      -3.717894     -7.399719      4.457424
  H      -2.368350     -7.846718      3.382328
  H      -6.834625     -6.604543      2.803833
  H      -5.803859     -7.219224      4.101286
  H      -5.010430     -6.114940      1.356677
  H      -4.649495     -7.740103      2.002990
  H      -2.142243     -4.048068      0.535538
  H      -3.792823     -4.660457      0.346589
  H      -1.568198     -5.576845      2.230957
  H      -2.416810     -6.572516      1.018610
  C      -3.807440     -1.889040      0.230973
  C      -3.455387     -2.098750      1.703663
  C      -2.121217     -1.413472      2.117378
  C      -0.872775     -2.107116      1.646592
  C      -0.244978     -3.057165      2.467598
  C       0.875917     -3.758646      2.029270
  C       1.408626     -3.524163      0.753668
  C       2.624683     -4.257023      0.288574
  Cl      4.148688     -3.406213      0.821766
  C       0.798767     -2.561660     -0.062409
  C      -0.323981     -1.861894      0.378640
  C      -7.856018     -5.461787      5.179112
  C      -7.042481     -4.523938      4.287254
  C      -7.839793     -4.041370      3.048337
  C      -9.026351     -3.196557      3.427755
  C     -10.324150     -3.724823      3.438188
  C     -11.410412     -2.946492      3.836674
  C     -11.226485     -1.616536      4.235040
  C     -12.386128     -0.787655      4.681137
  Cl    -12.611040     -0.893897      6.491317
  C      -9.930906     -1.080376      4.216515
  C      -8.847931     -1.860420      3.818472
  C      -0.618949     -4.399797      6.454959
  C      -2.117883     -4.190052      6.233267
  C      -2.969716     -4.551308      7.488547
  C      -3.201207     -6.024327      7.676985
  C      -2.258177     -6.855425      8.299927
  C      -2.432752     -8.239671      8.325220
  C      -3.565699     -8.827514      7.747444
  C      -3.719321    -10.311405      7.698940
  Cl     -3.182756    -10.951884      6.067992
  C      -4.545340     -7.994667      7.188421
  C      -4.361988     -6.615472      7.153819
  H      -4.762599     -2.373096     -0.016340
  H      -3.916092     -0.811687      0.045745
  H      -3.037853     -2.268525     -0.453519
  H      -4.238263     -1.606265      2.295315
  H      -2.154791     -0.380707      1.737469
  H      -2.109325     -1.361593      3.216514
  H      -0.651215     -3.244728      3.463996
  H       1.357641     -4.487477      2.685824
  H       2.682548     -4.309257     -0.803917
  H       2.689921     -5.264748      0.713428
  H       1.217116     -2.352722     -1.049368
  H      -0.779038     -1.109770     -0.269109
  H      -8.749515     -4.932826      5.535937
  H      -8.193582     -6.358717      4.641408
  H      -7.272267     -5.777079      6.054585
  H      -6.791829     -3.632119      4.876158
  H      -7.148718     -3.460619      2.417750
  H      -8.175600     -4.911555      2.463083
  H     -10.484856     -4.759968      3.128305
  H     -12.415190     -3.374572      3.839706
  H     -12.242049      0.276892      4.467339
  H     -13.331079     -1.131076      4.247005
  H      -9.775834     -0.041977      4.517642
  H      -7.844930     -1.425587      3.799112
  H      -0.294340     -3.757022      7.284424
  H      -0.043055     -4.115072      5.563512
  H      -0.365525     -5.434938      6.716324
  H      -2.271621     -3.116173      6.064816
  H      -3.942181     -4.047423      7.384975
  H      -2.459625     -4.116163      8.361485
  H      -1.369606     -6.417076      8.758790
  H      -1.677861     -8.874709      8.793823
  H      -4.761746    -10.630997      7.803185
  H      -3.093941    -10.823130      8.437563
  H      -5.451332     -8.437739      6.767565
  H      -5.124068     -5.975741      6.704729
  N      -4.467630     -2.650823      4.674366
  H      -4.727892     -1.776703      5.140434
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655528-VVxa/orca E -7149.376138078131
  N      -3.466755     -3.522751      2.107177
  C      -2.995923     -4.467926      1.088842
  C      -2.542975     -5.752129      1.752173
  N      -3.504512     -6.114912      2.817149
  C      -4.767143     -6.669996      2.281805
  C      -5.861425     -6.455950      3.309192
  N      -5.753919     -5.102174      3.862465
  Mo     -4.046598     -4.128398      3.880962
  N      -2.627977     -4.866541      5.022020
  C      -1.989533     -6.152919      4.724025
  C      -2.900899     -6.986898      3.849714
  H      -1.795910     -6.711662      5.651008
  H      -1.010612     -5.981962      4.241430
  H      -3.712545     -7.391675      4.467087
  H      -2.362678     -7.832112      3.388478
  H      -6.838054     -6.597539      2.821749
  H      -5.802753     -7.204613      4.118857
  H      -5.013401     -6.115539      1.366483
  H      -4.649207     -7.736071      2.023330
  H      -2.144286     -4.044386      0.536306
  H      -3.795716     -4.655529      0.350191
  H      -1.568553     -5.580510      2.227460
  H      -2.433270     -6.572822      1.023108
  C      -3.800887     -1.885226      0.230313
  C      -3.448429     -2.093226      1.703294
  C      -2.111871     -1.410674      2.113392
  C      -0.867137     -2.112146      1.646733
  C      -0.251117     -3.067548      2.469722
  C       0.864976     -3.778738      2.035755
  C       1.404544     -3.548797      0.762472
  C       2.614254     -4.294462      0.301686
  Cl      4.145277     -3.461813      0.841862
  C       0.806954     -2.580395     -0.055407
  C      -0.311356     -1.871083      0.381218
  C      -7.852518     -5.439759      5.194842
  C      -7.044154     -4.509364      4.290635
  C      -7.849011     -4.042637      3.050130
  C      -9.037404     -3.199200      3.426770
  C     -10.332262     -3.733675      3.451740
  C     -11.419666     -2.956555      3.848831
  C     -11.240041     -1.621319      4.230713
  C     -12.400551     -0.793545      4.675973
  Cl    -12.609533     -0.878974      6.488798
  C      -9.947566     -1.079178      4.197173
  C      -8.863378     -1.858091      3.800969
  C      -0.625871     -4.380510      6.465691
  C      -2.125864     -4.180067      6.242969
  C      -2.975490     -4.554682      7.495947
  C      -3.199154     -6.029580      7.672146
  C      -2.254883     -6.859950      8.293788
  C      -2.420948     -8.245137      8.306042
  C      -3.546370     -8.834997      7.716088
  C      -3.690001    -10.318866      7.654282
  Cl     -3.141054    -10.943492      6.021881
  C      -4.527251     -8.003742      7.157568
  C      -4.352170     -6.623373      7.135488
  H      -4.753798     -2.373538     -0.016988
  H      -3.914569     -0.808571      0.044298
  H      -3.029180     -2.260982     -0.453966
  H      -4.229945     -1.598077      2.294294
  H      -2.140961     -0.379591      1.728342
  H      -2.100224     -1.351766      3.212223
  H      -0.663731     -3.253189      3.463616
  H       1.337332     -4.512303      2.693815
  H       2.676257     -4.346474     -0.790587
  H       2.665972     -5.303317      0.725693
  H       1.231023     -2.374679     -1.040537
  H      -0.757322     -1.114497     -0.267602
  H      -8.743751     -4.907891      5.552689
  H      -8.194023     -6.340561      4.666078
  H      -7.264363     -5.748336      6.069696
  H      -6.793380     -3.610776      4.868748
  H      -7.163513     -3.465660      2.409965
  H      -8.184328     -4.919387      2.474610
  H     -10.490036     -4.772791      3.154151
  H     -12.421967     -3.389998      3.863524
  H     -12.264709      0.269183      4.448239
  H     -13.347279     -1.147476      4.254317
  H      -9.795500     -0.036523      4.484621
  H      -7.863382     -1.417432      3.769633
  H      -0.305082     -3.734045      7.293732
  H      -0.050688     -4.094773      5.574282
  H      -0.366619     -5.413645      6.729838
  H      -2.287609     -3.106651      6.079809
  H      -3.949827     -4.053256      7.398219
  H      -2.467471     -4.125110      8.373061
  H      -1.372223     -6.419881      8.762312
  H      -1.664874     -8.879283      8.773819
  H      -4.730662    -10.646566      7.750774
  H      -3.064459    -10.832808      8.391247
  H      -5.427080     -8.448995      6.726093
  H      -5.114431     -5.984819      6.685164
  N      -4.466336     -2.636905      4.675098
  H      -4.725607     -1.761961      5.139930
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655528-VVxa/orca E -7149.376158595540
  N      -3.466761     -3.517730      2.106530
  C      -3.002436     -4.463277      1.085339
  C      -2.551293     -5.749250      1.746261
  N      -3.508851     -6.109945      2.816091
  C      -4.773450     -6.666652      2.286009
  C      -5.865212     -6.450722      3.315624
  N      -5.757184     -5.094362      3.862611
  Mo     -4.048556     -4.122486      3.880376
  N      -2.630011     -4.862234      5.021049
  C      -1.987937     -6.146299      4.718952
  C      -2.900770     -6.981194      3.847263
  H      -1.787572     -6.703814      5.645123
  H      -1.011924     -5.971926      4.231534
  H      -3.710260     -7.386690      4.466914
  H      -2.362922     -7.825431      3.383839
  H      -6.843775     -6.594938      2.833080
  H      -5.802747     -7.196610      4.127700
  H      -5.022377     -6.114495      1.369971
  H      -4.654684     -7.733123      2.029487
  H      -2.152285     -4.040183      0.530272
  H      -3.804981     -4.648671      0.349039
  H      -1.573672     -5.582473      2.216554
  H      -2.449889     -6.570494      1.016641
  C      -3.796467     -1.876625      0.231424
  C      -3.444592     -2.087093      1.704177
  C      -2.105805     -1.409040      2.114228
  C      -0.863418     -2.115879      1.649751
  C      -0.255875     -3.076328      2.473098
  C       0.858758     -3.791774      2.042698
  C       1.405263     -3.561234      0.772639
  C       2.613474     -4.311760      0.315718
  Cl      4.145932     -3.489528      0.866839
  C       0.816021     -2.588170     -0.045598
  C      -0.300837     -1.874475      0.387429
  C      -7.850364     -5.424059      5.205161
  C      -7.047020     -4.499780      4.290387
  C      -7.858344     -4.045512      3.049331
  C      -9.047198     -3.201947      3.424472
  C     -10.340266     -3.739756      3.462490
  C     -11.427447     -2.961887      3.858326
  C     -11.249511     -1.622504      4.226057
  C     -12.409665     -0.793982      4.670846
  Cl    -12.605753     -0.862643      6.485743
  C      -9.958900     -1.077192      4.179356
  C      -8.874875     -1.856824      3.784262
  C      -0.628268     -4.373691      6.464478
  C      -2.128930     -4.177492      6.243825
  C      -2.975994     -4.559319      7.496264
  C      -3.193674     -6.035463      7.668364
  C      -2.247513     -6.863357      8.290391
  C      -2.408994     -8.248930      8.300630
  C      -3.531624     -8.842021      7.708482
  C      -3.669790    -10.326229      7.645436
  Cl     -3.114686    -10.948444      6.014476
  C      -4.513688     -8.013631      7.148393
  C      -4.342980     -6.632693      7.127664
  H      -4.747954     -2.366997     -0.017447
  H      -3.913059     -0.800067      0.046691
  H      -3.022922     -2.248847     -0.452871
  H      -4.224842     -1.591125      2.296001
  H      -2.129967     -0.377816      1.729188
  H      -2.094897     -1.348417      3.213086
  H      -0.674432     -3.263532      3.464194
  H       1.324509     -4.529075      2.701372
  H       2.681034     -4.360451     -0.776403
  H       2.657176     -5.322433      0.736355
  H       1.245380     -2.382246     -1.028419
  H      -0.740302     -1.114081     -0.261447
  H      -8.741548     -4.891471      5.562104
  H      -8.192233     -6.329436      4.684344
  H      -7.259216     -5.724915      6.080770
  H      -6.795168     -3.595567      4.858939
  H      -7.177571     -3.471784      2.401120
  H      -8.194186     -4.927169      2.481721
  H     -10.497097     -4.782065      3.175715
  H     -12.428301     -3.398246      3.883328
  H     -12.279010      0.266976      4.432035
  H     -13.358279     -1.154854      4.259398
  H      -9.807828     -0.031298      4.455392
  H      -7.876750     -1.412778      3.742361
  H      -0.306996     -3.725306      7.290831
  H      -0.054960     -4.088243      5.571671
  H      -0.366033     -5.405888      6.729805
  H      -2.295385     -3.104404      6.083892
  H      -3.952150     -4.060866      7.400165
  H      -2.471445     -4.130631      8.375833
  H      -1.367315     -6.420780      8.761281
  H      -1.651305     -8.880983      8.768697
  H      -4.709367    -10.658064      7.739660
  H      -3.043647    -10.838314      8.383226
  H      -5.410913     -8.461474      6.714069
  H      -5.105446     -5.996591      6.674206
  N      -4.465278     -2.631180      4.676052
  H      -4.722640     -1.756459      5.142357
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655528-VVxa/orca E -7149.376171874196
  N      -3.463457     -3.510898      2.108654
  C      -3.006296     -4.457528      1.084976
  C      -2.556552     -5.744954      1.743678
  N      -3.509902     -6.103027      2.818358
  C      -4.775979     -6.662197      2.293873
  C      -5.864676     -6.444053      3.326063
  N      -5.757406     -5.084228      3.865063
  Mo     -4.047909     -4.113914      3.882360
  N      -2.630377     -4.854790      5.023579
  C      -1.983593     -6.135962      4.716896
  C      -2.896966     -6.972880      3.848160
  H      -1.775604     -6.692947      5.641575
  H      -1.010852     -5.956910      4.224427
  H      -3.704124     -7.379060      4.470559
  H      -2.359340     -7.816506      3.383492
  H      -6.844930     -6.593272      2.848720
  H      -5.796987     -7.185742      4.141692
  H      -5.028321     -6.112457      1.377137
  H      -4.656550     -7.729054      2.039298
  H      -2.157466     -4.036107      0.526698
  H      -3.811982     -4.640878      0.351516
  H      -1.575900     -5.582105      2.209160
  H      -2.462397     -6.566714      1.013719
  C      -3.787757     -1.865809      0.235515
  C      -3.435368     -2.079272      1.707656
  C      -2.092591     -1.408232      2.115796
  C      -0.854272     -2.120699      1.648281
  C      -0.253079     -3.088577      2.467761
  C       0.858700     -3.807548      2.035835
  C       1.408711     -3.573313      0.767982
  C       2.614558     -4.327076      0.309730
  Cl      4.149539     -3.516520      0.870775
  C       0.825417     -2.593699     -0.046583
  C      -0.288640     -1.876431      0.387930
  C      -7.843104     -5.406051      5.219768
  C      -7.047223     -4.488533      4.291924
  C      -7.865886     -4.049415      3.050236
  C      -9.056658     -3.207397      3.423274
  C     -10.347010     -3.750679      3.474073
  C     -11.435557     -2.973825      3.867975
  C     -11.261851     -1.629996      4.221278
  C     -12.423417     -0.802631      4.664776
  Cl    -12.607893     -0.854350      6.481603
  C      -9.974071     -1.079261      4.161648
  C      -8.888585     -1.857872      3.768246
  C      -0.632507     -4.367117      6.472725
  C      -2.133142     -4.173595      6.250445
  C      -2.981576     -4.563693      7.499211
  C      -3.195542     -6.041357      7.665099
  C      -2.248612     -6.868732      8.286753
  C      -2.407481     -8.254561      8.293972
  C      -3.528501     -8.848786      7.699697
  C      -3.663824    -10.333265      7.634752
  Cl     -3.104121    -10.952695      6.004299
  C      -4.510829     -8.021286      7.139115
  C      -4.342500     -6.639927      7.120685
  H      -4.739189     -2.356081     -0.014173
  H      -3.904918     -0.789001      0.052340
  H      -3.013809     -2.236341     -0.449471
  H      -4.212679     -1.581034      2.301400
  H      -2.111857     -0.376185      1.732646
  H      -2.079201     -1.348306      3.214795
  H      -0.674441     -3.279303      3.457022
  H       1.319597     -4.550270      2.692016
  H       2.684984     -4.369118     -0.782539
  H       2.651526     -5.340805      0.723773
  H       1.257149     -2.385395     -1.027974
  H      -0.723540     -1.110867     -0.258128
  H      -8.735599     -4.874062      5.574579
  H      -8.182861     -6.318251      4.709331
  H      -7.247920     -5.695341      6.096690
  H      -6.794932     -3.577308      4.848901
  H      -7.190934     -3.478410      2.393432
  H      -8.200757     -4.937212      2.491637
  H     -10.500814     -4.796597      3.198658
  H     -12.434246     -3.414672      3.902987
  H     -12.299593      0.256593      4.414668
  H     -13.372866     -1.172107      4.262898
  H      -9.826050     -0.029901      4.426306
  H      -7.892998     -1.408957      3.716171
  H      -0.312815     -3.719304      7.300205
  H      -0.058300     -4.079754      5.580941
  H      -0.368612     -5.399280      6.737028
  H      -2.303094     -3.100496      6.094796
  H      -3.958955     -4.067369      7.402601
  H      -2.482109     -4.137300      8.382790
  H      -1.369902     -6.425306      8.759828
  H      -1.648953     -8.886078      8.761637
  H      -4.702958    -10.667253      7.726749
  H      -3.038051    -10.844924      8.373226
  H      -5.406644     -8.470061      6.702569
  H      -5.104881     -6.004765      6.665488
  N      -4.462005     -2.622323      4.678732
  H      -4.717461     -1.747615      5.146326
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655528-VVxa/orca E -7149.376179684006
  N      -3.465735     -3.503761      2.110685
  C      -3.018125     -4.451733      1.083794
  C      -2.570365     -5.741601      1.739031
  N      -3.519009     -6.096457      2.819041
  C      -4.787505     -6.656527      2.301042
  C      -5.871789     -6.434939      3.337105
  N      -5.764146     -5.071581      3.867671
  Mo     -4.052501     -4.105228      3.884055
  N      -2.636101     -4.848944      5.024543
  C      -1.985733     -6.127244      4.711391
  C      -2.900930     -6.965792      3.846385
  H      -1.769220     -6.685075      5.633469
  H      -1.016965     -5.943232      4.212771
  H      -3.705148     -7.372486      4.472371
  H      -2.364548     -7.809154      3.379947
  H      -6.853985     -6.589289      2.865564
  H      -5.798320     -7.171674      4.156798
  H      -5.043529     -6.108339      1.384255
  H      -4.669488     -7.723829      2.047821
  H      -2.170491     -4.033504      0.521356
  H      -3.828262     -4.631447      0.354312
  H      -1.586396     -5.583385      2.199207
  H      -2.483999     -6.563290      1.008109
  C      -3.778848     -1.852809      0.240400
  C      -3.428376     -2.071195      1.712202
  C      -2.081233     -1.409927      2.121429
  C      -0.846929     -2.128928      1.652322
  C      -0.253056     -3.104359      2.468504
  C       0.856385     -3.826743      2.036131
  C       1.411410     -3.588709      0.771078
  C       2.615612     -4.345293      0.312780
  Cl      4.152025     -3.546460      0.886539
  C       0.834963     -2.602506     -0.040342
  C      -0.276776     -1.881708      0.394626
  C      -7.844770     -5.381525      5.232258
  C      -7.053601     -4.472829      4.291955
  C      -7.876785     -4.047683      3.048539
  C      -9.068992     -3.205733      3.417605
  C     -10.357478     -3.752685      3.477430
  C     -11.447342     -2.975837      3.867704
  C     -11.276898     -1.628325      4.208524
  C     -12.439865     -0.800981      4.648551
  Cl    -12.618090     -0.837526      6.466573
  C      -9.991074     -1.073933      4.139780
  C      -8.904180     -1.852561      3.749816
  C      -0.639004     -4.359887      6.474895
  C      -2.140684     -4.172320      6.255145
  C      -2.986627     -4.573885      7.501619
  C      -3.188420     -6.054104      7.663305
  C      -2.234504     -6.874801      8.283324
  C      -2.382559     -8.261853      8.289492
  C      -3.499630     -8.864378      7.695995
  C      -3.623759    -10.349994      7.630955
  Cl     -3.059215    -10.964766      6.000298
  C      -4.488374     -8.044049      7.136259
  C      -4.330722     -6.661290      7.118551
  H      -4.731345     -2.339777     -0.011824
  H      -3.892863     -0.775205      0.059739
  H      -3.004849     -2.223649     -0.444475
  H      -4.202367     -1.569476      2.307326
  H      -2.093757     -0.376891      1.740681
  H      -2.066912     -1.352030      3.220585
  H      -0.678126     -3.298337      3.455656
  H       1.311629     -4.574912      2.690140
  H       2.690506     -4.379960     -0.779468
  H       2.645561     -5.362182      0.719681
  H       1.270241     -2.391650     -1.019675
  H      -0.706208     -1.110905     -0.248952
  H      -8.738772     -4.848900      5.582457
  H      -8.181939     -6.300827      4.732843
  H      -7.247475     -5.658522      6.111686
  H      -6.800293     -3.554800      4.837189
  H      -7.205625     -3.480400      2.384604
  H      -8.210838     -4.941173      2.498611
  H     -10.508830     -4.801592      3.212001
  H     -12.444514     -3.419617      3.909730
  H     -12.320537      0.256452      4.388757
  H     -13.389390     -1.177175      4.253108
  H      -9.845468     -0.021801      4.394778
  H      -7.910361     -1.400473      3.690637
  H      -0.320879     -3.714166      7.304662
  H      -0.067044     -4.066265      5.583586
  H      -0.369851     -5.391914      6.734449
  H      -2.316390     -3.099326      6.105484
  H      -3.968085     -4.085376      7.405542
  H      -2.492355     -4.146253      8.387509
  H      -1.358920     -6.424915      8.756170
  H      -1.618654     -8.887860      8.755935
  H      -4.660384    -10.691742      7.722960
  H      -2.994260    -10.856861      8.369587
  H      -5.380973     -8.499426      6.699830
  H      -5.097854     -6.032079      6.663011
  N      -4.461578     -2.612914      4.681864
  H      -4.713482     -1.738143      5.151398
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655528-VVxa/orca E -7149.376185700989
  N      -3.462904     -3.499840      2.111830
  C      -3.020150     -4.449049      1.084068
  C      -2.572080     -5.739468      1.738170
  N      -3.518030     -6.092612      2.821082
  C      -4.787397     -6.654302      2.306934
  C      -5.868711     -6.430970      3.345669
  N      -5.762637     -5.064979      3.869804
  Mo     -4.050724     -4.099497      3.885182
  N      -2.635221     -4.842980      5.026366
  C      -1.981853     -6.119179      4.710545
  C      -2.896628     -6.960376      3.847744
  H      -1.760502     -6.677171      5.631334
  H      -1.015303     -5.931473      4.208947
  H      -3.698776     -7.368285      4.475585
  H      -2.359650     -7.803230      3.381119
  H      -6.851967     -6.590635      2.878143
  H      -5.790044     -7.163348      4.168795
  H      -5.046109     -6.107462      1.390062
  H      -4.669829     -7.721938      2.055024
  H      -2.173415     -4.032702      0.518853
  H      -3.832962     -4.627672      0.357313
  H      -1.586611     -5.582236      2.195483
  H      -2.488644     -6.561344      1.007178
  C      -3.770515     -1.846529      0.242479
  C      -3.420501     -2.067187      1.714028
  C      -2.070768     -1.411552      2.123071
  C      -0.839157     -2.133413      1.650788
  C      -0.247506     -3.113530      2.463100
  C       0.860198     -3.836849      2.027718
  C       1.415665     -3.595306      0.763439
  C       2.618486     -4.352379      0.302267
  Cl      4.156209     -3.560192      0.881867
  C       0.841062     -2.605044     -0.044298
  C      -0.268970     -1.883297      0.393688
  C      -7.837289     -5.370776      5.243104
  C      -7.052058     -4.466246      4.294094
  C      -7.879824     -4.050327      3.050674
  C      -9.073733     -3.210259      3.418718
  C     -10.360404     -3.761084      3.483235
  C     -11.452017     -2.986179      3.872580
  C     -11.285139     -1.636782      4.207801
  C     -12.449924     -0.811447      4.646775
  Cl    -12.625118     -0.841882      6.465323
  C     -10.001204     -1.078519      4.134304
  C      -8.912524     -1.855235      3.745231
  C      -0.641581     -4.354750      6.481611
  C      -2.143138     -4.168967      6.259790
  C      -2.991880     -4.574780      7.502688
  C      -3.193806     -6.055547      7.660641
  C      -2.239860     -6.877471      8.279090
  C      -2.388101     -8.264552      8.283213
  C      -3.505605     -8.865947      7.689352
  C      -3.630503    -10.351545      7.622797
  Cl     -3.065922    -10.964904      5.991546
  C      -4.494396     -8.044485      7.131210
  C      -4.336427     -6.661656      7.115334
  H      -4.724339     -2.330447     -0.010460
  H      -3.881342     -0.768367      0.063069
  H      -2.997484     -2.218913     -0.442642
  H      -4.192191     -1.562980      2.310066
  H      -2.080378     -0.377856      1.743998
  H      -2.054586     -1.355814      3.222297
  H      -0.672623     -3.310149      3.449764
  H       1.313810     -4.588479      2.678862
  H       2.694215     -4.381413     -0.790080
  H       2.645705     -5.371476      0.703821
  H       1.276497     -2.391596     -1.023000
  H      -0.696780     -1.109196     -0.247013
  H      -8.732617     -4.839353      5.591748
  H      -8.171721     -6.295204      4.751340
  H      -7.236407     -5.638742      6.122886
  H      -6.798752     -3.543953      4.832152
  H      -7.212250     -3.484309      2.382082
  H      -8.212611     -4.947648      2.506288
  H     -10.508852     -4.811555      3.222376
  H     -12.447728     -3.432877      3.918241
  H     -12.334267      0.245378      4.382889
  H     -13.398874     -1.192089      4.254228
  H      -9.858468     -0.024968      4.385022
  H      -7.920251     -1.400247      3.682431
  H      -0.326188     -3.711583      7.314431
  H      -0.068648     -4.056561      5.592471
  H      -0.370652     -5.387185      6.737615
  H      -2.320092     -3.095839      6.112557
  H      -3.973467     -4.086798      7.405378
  H      -2.499847     -4.149021      8.390753
  H      -1.364105     -6.428453      8.752410
  H      -1.624233     -8.891453      8.748508
  H      -4.667410    -10.692595      7.714161
  H      -3.001699    -10.859400      8.361339
  H      -5.387399     -8.499019      6.694734
  H      -5.103840     -6.031711      6.661071
  N      -4.458138     -2.606439      4.682234
  H      -4.708513     -1.731463      5.152252
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655528-VVxa/orca E -7149.376188846197
  N      -3.462856     -3.499365      2.114489
  C      -3.022091     -4.449074      1.086550
  C      -2.573842     -5.739857      1.740077
  N      -3.519119     -6.092614      2.823647
  C      -4.789094     -6.653975      2.310651
  C      -5.869174     -6.429607      3.350502
  N      -5.763610     -5.062732      3.872130
  Mo     -4.051125     -4.098524      3.887594
  N      -2.636504     -4.842289      5.029310
  C      -1.982417     -6.117651      4.712439
  C      -2.896788     -6.959904      3.850071
  H      -1.759811     -6.676188      5.632594
  H      -1.016483     -5.928499      4.210202
  H      -3.697992     -7.369028      4.478207
  H      -2.359042     -7.802199      3.383299
  H      -6.852767     -6.591428      2.884367
  H      -5.788445     -7.159880      4.175257
  H      -5.048351     -6.107117      1.394006
  H      -4.672688     -7.721814      2.059113
  H      -2.175543     -4.033725      0.520298
  H      -3.836196     -4.626953      0.361100
  H      -1.588044     -5.582713      2.196605
  H      -2.490878     -6.561524      1.008820
  C      -3.768975     -1.844896      0.245757
  C      -3.418503     -2.066882      1.717029
  C      -2.067738     -1.413345      2.125856
  C      -0.837303     -2.135194      1.650637
  C      -0.244653     -3.117011      2.460078
  C       0.862075     -3.839815      2.021397
  C       1.415512     -3.596146      0.756612
  C       2.617273     -4.352702      0.292018
  Cl      4.156095     -3.562995      0.872261
  C       0.839839     -2.604232     -0.048339
  C      -0.269240     -1.883020      0.392981
  C      -7.838635     -5.365835      5.245576
  C      -7.052996     -4.463220      4.295186
  C      -7.879868     -4.048920      3.050644
  C      -9.074247     -3.208762      3.416807
  C     -10.361090     -3.759587      3.478175
  C     -11.453508     -2.984903      3.865765
  C     -11.287184     -1.635744      4.202245
  C     -12.452824     -0.810534      4.639055
  Cl    -12.632950     -0.842668      6.457060
  C     -10.003052     -1.077516      4.131961
  C      -8.913593     -1.854018      3.744703
  C      -0.643762     -4.353034      6.485581
  C      -2.145623     -4.169524      6.263736
  C      -2.994690     -4.577610      7.505543
  C      -3.194348     -6.058711      7.662671
  C      -2.238716     -6.879425      8.280137
  C      -2.384341     -8.266802      8.283242
  C      -3.500836     -8.869679      7.689064
  C      -3.623216    -10.355414      7.621066
  Cl     -3.057385    -10.966235      5.989344
  C      -4.491436     -8.049514      7.132091
  C      -4.336057     -6.666362      7.117383
  H      -4.724236     -2.326027     -0.006786
  H      -3.876836     -0.766301      0.067232
  H      -2.997593     -2.219138     -0.440105
  H      -4.189015     -1.561461      2.313591
  H      -2.077054     -0.379194      1.748010
  H      -2.050118     -1.359724      3.225101
  H      -0.668044     -3.315076      3.447168
  H       1.316517     -4.592872      2.670228
  H       2.691790     -4.378637     -0.800462
  H       2.644515     -5.372878      0.690752
  H       1.273721     -2.389030     -1.027298
  H      -0.697731     -1.107540     -0.245519
  H      -8.734405     -4.833982      5.592301
  H      -8.172089     -6.291726      4.755995
  H      -7.237859     -5.631175      6.126126
  H      -6.799673     -3.540107      4.831875
  H      -7.211641     -3.483690      2.382104
  H      -8.212029     -4.947053      2.507281
  H     -10.508879     -4.809870      3.216356
  H     -12.449356     -3.431439      3.908991
  H     -12.336067      0.246487      4.376539
  H     -13.400772     -1.190580      4.243566
  H      -9.860911     -0.024183      4.383764
  H      -7.921061     -1.399370      3.684424
  H      -0.330427     -3.712176      7.320946
  H      -0.071471     -4.049975      5.597767
  H      -0.370194     -5.385667      6.737768
  H      -2.323579     -3.096364      6.117750
  H      -3.977081     -4.091493      7.407842
  H      -2.503218     -4.151473      8.393764
  H      -1.363708     -6.429199      8.753597
  H      -1.619322     -8.892708      8.747881
  H      -4.659633    -10.698066      7.711773
  H      -2.993911    -10.862903      8.359403
  H      -5.383625     -8.505361      6.695447
  H      -5.104913     -6.037425      6.664209
  N      -4.457440     -2.604958      4.684204
  H      -4.706741     -1.729888      5.154532
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655528-VVxa/orca E -7149.376190534128
  N      -3.463134     -3.498728      2.116393
  C      -3.024098     -4.448724      1.088129
  C      -2.575255     -5.739564      1.741244
  N      -3.519401     -6.092352      2.825757
  C      -4.790004     -6.653728      2.314305
  C      -5.868937     -6.428707      3.355210
  N      -5.763858     -5.061050      3.874564
  Mo     -4.051080     -4.097515      3.889569
  N      -2.636671     -4.841157      5.031423
  C      -1.981675     -6.115684      4.713757
  C      -2.895681     -6.958934      3.851877
  H      -1.757829     -6.674224      5.633614
  H      -1.016296     -5.925343      4.210863
  H      -3.695830     -7.369533      4.480286
  H      -2.356906     -7.800348      3.384645
  H      -6.852995     -6.592264      2.890657
  H      -5.786210     -7.157346      4.181203
  H      -5.050021     -6.107142      1.397764
  H      -4.674210     -7.721772      2.063326
  H      -2.178131     -4.033706      0.520763
  H      -3.839396     -4.626358      0.363967
  H      -1.588985     -5.582403      2.196677
  H      -2.493070     -6.561180      1.009840
  C      -3.768776     -1.843734      0.248028
  C      -3.417815     -2.066404      1.719112
  C      -2.066388     -1.414080      2.127738
  C      -0.836843     -2.136491      1.651381
  C      -0.244191     -3.119153      2.459701
  C       0.861517     -3.842542      2.019504
  C       1.413886     -3.598657      0.754328
  C       2.614378     -4.356123      0.288109
  Cl      4.154528     -3.569195      0.868701
  C       0.838277     -2.605792     -0.049506
  C      -0.269790     -1.884009      0.393336
  C      -7.839029     -5.361847      5.248501
  C      -7.053178     -4.460933      4.296685
  C      -7.879803     -4.048708      3.051233
  C      -9.074577     -3.208461      3.415712
  C     -10.361525     -3.759238      3.474865
  C     -11.454535     -2.984563      3.860759
  C     -11.288648     -1.635467      4.197661
  C     -12.454913     -0.810151      4.632527
  Cl    -12.638887     -0.843126      6.450052
  C     -10.004377     -1.077345      4.129658
  C      -8.914351     -1.853825      3.744133
  C      -0.644340     -4.350162      6.487572
  C      -2.146588     -4.169047      6.266348
  C      -2.995178     -4.579182      7.507779
  C      -3.193573     -6.060476      7.663414
  C      -2.236978     -6.881153      8.279410
  C      -2.381316     -8.268641      8.280681
  C      -3.497432     -8.871655      7.685952
  C      -3.618518    -10.357339      7.615576
  Cl     -3.051863    -10.965206      5.983147
  C      -4.489000     -8.051630      7.130516
  C      -4.334863     -6.668339      7.117637
  H      -4.725132     -2.322971     -0.003853
  H      -3.874584     -0.764892      0.069853
  H      -2.998714     -2.219438     -0.438467
  H      -4.187621     -1.560197      2.315904
  H      -2.075214     -0.379813      1.750211
  H      -2.048260     -1.361241      3.226980
  H      -0.666873     -3.317408      3.447066
  H       1.316000     -4.596388      2.667337
  H       2.688365     -4.380590     -0.804425
  H       2.640650     -5.376845      0.685463
  H       1.271425     -2.390344     -1.028706
  H      -0.698173     -1.107764     -0.244262
  H      -8.734890     -4.829392      5.593978
  H      -8.172214     -6.288826      4.760862
  H      -7.238101     -5.625218      6.129533
  H      -6.799897     -3.537050      4.832048
  H      -7.211336     -3.484480      2.382104
  H      -8.211493     -4.947857      2.509314
  H     -10.508825     -4.809462      3.212637
  H     -12.450481     -3.430975      3.902315
  H     -12.337249      0.246957      4.370824
  H     -13.402126     -1.189741      4.234867
  H      -9.862686     -0.024052      4.381792
  H      -7.921642     -1.399418      3.685526
  H      -0.332450     -3.711037      7.324792
  H      -0.073219     -4.042917      5.600479
  H      -0.367992     -5.382823      6.736539
  H      -2.325801     -3.095950      6.121405
  H      -3.978006     -4.093916      7.410659
  H      -2.503580     -4.153474      8.396147
  H      -1.362264     -6.430775      8.753231
  H      -1.615637     -8.894509      8.744221
  H      -4.654688    -10.700917      7.705474
  H      -2.988992    -10.865475      8.353271
  H      -5.380790     -8.507732      6.693390
  H      -5.104384     -6.039446      6.665533
  N      -4.456619     -2.603691      4.685944
  H      -4.705072     -1.728637      5.156693
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655528-VVxa/orca E -7149.376191015091
  N      -3.463081     -3.498285      2.117648
  C      -3.025064     -4.448376      1.089039
  C      -2.575958     -5.739269      1.741855
  N      -3.519289     -6.092256      2.826971
  C      -4.790289     -6.653664      2.316546
  C      -5.868610     -6.428323      3.357995
  N      -5.763843     -5.060145      3.875947
  Mo     -4.050851     -4.097063      3.890844
  N      -2.636642     -4.840782      5.032847
  C      -1.980962     -6.114793      4.714622
  C      -2.894652     -6.958456      3.852792
  H      -1.756413     -6.673260      5.634341
  H      -1.015862     -5.923810      4.211409
  H      -3.694229     -7.370101      4.481197
  H      -2.355113     -7.799164      3.385139
  H      -6.852981     -6.592866      2.894493
  H      -5.784673     -7.156115      4.184628
  H      -5.050779     -6.107300      1.400019
  H      -4.674721     -7.721825      2.065916
  H      -2.179515     -4.033390      0.521048
  H      -3.840991     -4.625927      0.365565
  H      -1.589348     -5.582253      2.196582
  H      -2.494446     -6.560844      1.010315
  C      -3.769184     -1.842834      0.249655
  C      -3.417527     -2.065969      1.720527
  C      -2.065679     -1.414087      2.128692
  C      -0.836722     -2.136768      1.651378
  C      -0.244002     -3.119967      2.458948
  C       0.861081     -3.843683      2.017771
  C       1.412697     -3.599619      0.752335
  C       2.612404     -4.357628      0.285035
  Cl      4.153426     -3.572561      0.865883
  C       0.837054     -2.606174     -0.050758
  C      -0.270363     -1.884048      0.393070
  C      -7.839118     -5.359448      5.250108
  C      -7.053110     -4.459596      4.297373
  C      -7.879784     -4.048852      3.051408
  C      -9.074719     -3.208445      3.414862
  C     -10.361782     -3.759021      3.472904
  C     -11.455012     -2.984149      3.857712
  C     -11.289222     -1.635052      4.194616
  C     -12.455731     -0.809478      4.628349
  Cl    -12.641846     -0.842900      6.445596
  C     -10.004808     -1.077162      4.127768
  C      -8.914570     -1.853825      3.743334
  C      -0.644715     -4.348807      6.489268
  C      -2.147161     -4.169083      6.268163
  C      -2.995499     -4.580476      7.509413
  C      -3.193164     -6.061903      7.664116
  C      -2.236283     -6.882542      8.279690
  C      -2.380040     -8.270059      8.280074
  C      -3.495846     -8.873163      7.684842
  C      -3.616225    -10.358824      7.613281
  Cl     -3.048200    -10.965285      5.980863
  C      -4.487646     -8.053241      7.129738
  C      -4.334062     -6.669889      7.117680
  H      -4.726141     -2.321251     -0.001520
  H      -3.874185     -0.763889      0.071670
  H      -2.999980     -2.219126     -0.437464
  H      -4.186935     -1.559515      2.317620
  H      -2.074358     -0.379684      1.751562
  H      -2.047105     -1.361711      3.227949
  H      -0.666234     -3.318428      3.446458
  H       1.315711     -4.597961      2.665000
  H       2.686081     -4.381101     -0.807538
  H       2.638003     -5.378740      0.681423
  H       1.269676     -2.390577     -1.030151
  H      -0.698758     -1.107323     -0.243929
  H      -8.734908     -4.826502      5.594997
  H      -8.172428     -6.286950      4.763563
  H      -7.238120     -5.621873      6.131393
  H      -6.799857     -3.535220      4.831866
  H      -7.211327     -3.485405      2.381600
  H      -8.211285     -4.948730      2.510604
  H     -10.508956     -4.809247      3.210629
  H     -12.451062     -3.430395      3.898454
  H     -12.337405      0.247661      4.367087
  H     -13.402607     -1.188643      4.229483
  H      -9.863217     -0.023858      4.379906
  H      -7.921721     -1.399626      3.685559
  H      -0.333667     -3.710670      7.327550
  H      -0.074179     -4.039192      5.602611
  H      -0.366732     -5.381471      6.736428
  H      -2.327183     -3.096035      6.123886
  H      -3.978535     -4.095573      7.412566
  H      -2.504096     -4.155074      8.398026
  H      -1.361806     -6.432075      8.753872
  H      -1.614139     -8.895900      8.743277
  H      -4.652302    -10.702924      7.702257
  H      -2.986926    -10.867265      8.350963
  H      -5.379115     -8.509489      6.692101
  H      -5.103621     -6.041038      6.665582
  N      -4.455966     -2.603231      4.687359
  H      -4.703872     -1.728304      5.158620
