76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670589-mgnt/orca E -7698.093928374214
  N      -3.625125     -3.702791      3.289062
  C      -3.319915     -4.353675      2.017845
  C      -2.671608     -5.701165      2.319069
  N      -3.461816     -6.404242      3.358815
  C      -4.688548     -6.991461      2.755225
  C      -5.874172     -6.607531      3.644860
  N      -5.679030     -5.241396      4.079514
  Mo     -3.875525     -4.866720      4.860842
  N      -2.459951     -5.979365      5.750828
  C      -1.669079     -6.901082      4.949025
  C      -2.646786     -7.495884      3.941349
  H      -1.258689     -7.705903      5.567777
  H      -0.833684     -6.391437      4.452488
  H      -3.321814     -8.170923      4.479982
  H      -2.124387     -8.055203      3.157414
  H      -6.827418     -6.748922      3.128269
  H      -5.882905     -7.234084      4.550456
  H      -4.826763     -6.593605      1.747577
  H      -4.603759     -8.077370      2.668180
  H      -2.627479     -3.743421      1.428150
  H      -4.241428     -4.482094      1.433523
  H      -1.660283     -5.528460      2.699536
  H      -2.599473     -6.307512      1.409207
  C      -4.065226     -2.423953      3.223898
  C      -4.420814     -1.805688      2.003731
  C      -4.859519     -0.506410      1.930200
  Cl     -5.331313      0.113214      0.397039
  C      -4.896692      0.324952      3.084772
  C      -5.383486      1.707462      3.025011
  O      -6.161353      2.125319      2.181178
  C      -4.876595      2.694829      4.064325
  O      -3.962674      2.518049      4.824212
  C      -4.520077     -0.246400      4.284838
  C      -4.162509     -1.601189      4.408784
  C      -3.992466     -2.101388      5.718109
  O      -3.961136     -3.332616      5.991331
  C      -6.574269     -4.260509      3.815226
  C      -6.728676     -3.260280      4.801717
  C      -7.523515     -2.151822      4.630319
  Cl     -7.572438     -0.981685      5.891903
  C      -8.268102     -1.972876      3.441656
  C      -9.065065     -0.775197      3.189960
  O      -9.394576      0.037264      4.043248
  C      -9.458260     -0.464335      1.756107
  O      -8.841247     -0.784733      0.775910
  C      -8.215992     -3.017060      2.516975
  C      -7.397818     -4.129103      2.653429
  C      -7.393404     -5.025391      1.485585
  O      -8.321404     -5.164201      0.725881
  C      -2.083563     -5.782389      7.032459
  C      -0.757970     -5.967015      7.473252
  C      -0.384048     -5.712901      8.775497
  Cl      1.277479     -5.876038      9.186392
  C      -1.328116     -5.284983      9.744770
  C      -0.925616     -4.970112     11.120708
  O       0.071542     -5.409970     11.670219
  C      -1.781395     -3.978962     11.893223
  O      -2.603550     -3.242253     11.417347
  C      -2.658143     -5.198349      9.344620
  C      -3.057127     -5.436217      8.029079
  C      -4.444920     -5.540900      7.695712
  O      -4.868051     -5.634249      6.534479
  H      -4.390750     -2.350246      1.076935
  H      -5.427608      3.650377      4.008945
  H      -4.557911      0.340030      5.187852
  H      -3.963338     -1.393052      6.549503
  H      -6.260191     -3.408221      5.765921
  H     -10.345562      0.191964      1.707558
  H      -8.814632     -2.966538      1.620379
  H      -6.441086     -5.541470      1.284149
  H       0.013173     -6.261687      6.781799
  H      -1.514469     -3.960746     12.964347
  H      -3.418124     -4.953102     10.068456
  H      -5.163740     -5.599946      8.522126
  N      -1.984818     -3.887471      4.917396
  H      -1.080297     -3.418994      4.944452
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670589-mgnt/orca E -7698.122329653078
  N      -3.624595     -3.664936      3.264643
  C      -3.336079     -4.346760      1.998272
  C      -2.681135     -5.695763      2.304695
  N      -3.456343     -6.406327      3.364917
  C      -4.704837     -6.989971      2.779353
  C      -5.880122     -6.593452      3.677180
  N      -5.691061     -5.212900      4.103455
  Mo     -3.851239     -4.838273      4.870264
  N      -2.436255     -6.001124      5.777139
  C      -1.661421     -6.928027      4.960050
  C      -2.641489     -7.506003      3.952366
  H      -1.258169     -7.743769      5.575417
  H      -0.816368     -6.423382      4.462912
  H      -3.323976     -8.174166      4.493388
  H      -2.128887     -8.074804      3.161905
  H      -6.840809     -6.742458      3.167426
  H      -5.881592     -7.221211      4.585669
  H      -4.853261     -6.594371      1.768447
  H      -4.620594     -8.081154      2.696231
  H      -2.649217     -3.743901      1.386968
  H      -4.266735     -4.487059      1.422112
  H      -1.663995     -5.521086      2.672687
  H      -2.622697     -6.312196      1.394644
  C      -4.061080     -2.379074      3.208059
  C      -4.423081     -1.761809      1.984065
  C      -4.865904     -0.458582      1.909370
  Cl     -5.333235      0.127797      0.356110
  C      -4.900627      0.383505      3.068040
  C      -5.392342      1.774423      3.039439
  O      -6.193520      2.218780      2.222538
  C      -4.870688      2.768143      4.081972
  O      -3.929355      2.601891      4.825351
  C      -4.512934     -0.195808      4.270326
  C      -4.155707     -1.551238      4.399217
  C      -3.993297     -2.040246      5.723651
  O      -3.952198     -3.276347      6.020235
  C      -6.607971     -4.236613      3.828326
  C      -6.804928     -3.230138      4.808510
  C      -7.621966     -2.135823      4.615267
  Cl     -7.694056     -0.977916      5.895825
  C      -8.348477     -1.971029      3.399258
  C      -9.172451     -0.793825      3.085941
  O      -9.574781      0.038485      3.897089
  C      -9.517132     -0.508574      1.623221
  O      -8.841590     -0.816954      0.666241
  C      -8.250923     -3.027285      2.483830
  C      -7.414497     -4.130122      2.647859
  C      -7.355313     -5.042483      1.489136
  O      -8.262061     -5.211083      0.691662
  C      -2.050996     -5.818082      7.062423
  C      -0.724514     -6.040712      7.497443
  C      -0.336998     -5.801288      8.803381
  Cl      1.335360     -6.013127      9.167359
  C      -1.267143     -5.348623      9.791440
  C      -0.880137     -5.048140     11.183906
  O       0.093096     -5.517654     11.769402
  C      -1.718362     -4.032253     11.961983
  O      -2.515642     -3.253204     11.485537
  C      -2.599360     -5.222811      9.384765
  C      -3.009586     -5.445418      8.068288
  C      -4.401096     -5.514006      7.744325
  O      -4.843451     -5.597994      6.574111
  H      -4.395758     -2.317819      1.052969
  H      -5.438730      3.726826      4.040734
  H      -4.549872      0.393977      5.180573
  H      -3.964913     -1.320141      6.550477
  H      -6.347122     -3.363548      5.783722
  H     -10.424110      0.133644      1.530630
  H      -8.829887     -2.993384      1.565616
  H      -6.377541     -5.548096      1.325106
  H       0.039690     -6.353601      6.791990
  H      -1.457904     -4.034681     13.046009
  H      -3.358936     -4.960885     10.115730
  H      -5.118966     -5.560315      8.579930
  N      -1.930055     -3.914316      4.870352
  H      -1.007168     -3.460763      4.863035
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670589-mgnt/orca E -7698.138698738059
  N      -3.622432     -3.632225      3.221088
  C      -3.336199     -4.349835      1.971455
  C      -2.665194     -5.692773      2.292662
  N      -3.423603     -6.415341      3.366960
  C      -4.686819     -7.001667      2.794923
  C      -5.863003     -6.595862      3.688582
  N      -5.693542     -5.200865      4.102504
  Mo     -3.822062     -4.816356      4.866661
  N      -2.406370     -6.027973      5.809527
  C      -1.636908     -6.949014      4.979407
  C      -2.607676     -7.514251      3.963904
  H      -1.239644     -7.773583      5.590420
  H      -0.784366     -6.442060      4.490417
  H      -3.298790     -8.179560      4.499247
  H      -2.098136     -8.086361      3.170588
  H      -6.824471     -6.760426      3.179875
  H      -5.860779     -7.219599      4.601402
  H      -4.836055     -6.612948      1.779926
  H      -4.595061     -8.095117      2.720005
  H      -2.656606     -3.754375      1.340827
  H      -4.268505     -4.512112      1.399255
  H      -1.647128     -5.508989      2.656216
  H      -2.611118     -6.319057      1.386008
  C      -4.064881     -2.350624      3.169770
  C      -4.426976     -1.739291      1.938929
  C      -4.881548     -0.436998      1.861813
  Cl     -5.344892      0.133911      0.297355
  C      -4.932604      0.408705      3.016940
  C      -5.440384      1.793456      2.996874
  O      -6.241496      2.245001      2.177856
  C      -4.940305      2.806177      4.043270
  O      -3.994312      2.666260      4.794945
  C      -4.544171     -0.170225      4.225422
  C      -4.174037     -1.521076      4.364897
  C      -4.023515     -1.989313      5.705524
  O      -3.964411     -3.220668      6.041569
  C      -6.622493     -4.226704      3.823924
  C      -6.809081     -3.215183      4.804083
  C      -7.628138     -2.119733      4.611219
  Cl     -7.681603     -0.959013      5.897595
  C      -8.364273     -1.952776      3.399705
  C      -9.190109     -0.776727      3.082212
  O      -9.594657      0.065898      3.887264
  C      -9.541638     -0.470656      1.616951
  O      -8.865039     -0.763041      0.648656
  C      -8.272814     -3.012163      2.483595
  C      -7.436850     -4.121509      2.644273
  C      -7.375020     -5.036011      1.489019
  O      -8.281568     -5.203843      0.679396
  C      -2.027959     -5.854952      7.096494
  C      -0.705483     -6.108988      7.542077
  C      -0.325951     -5.876172      8.853609
  Cl      1.345051     -6.126275      9.222076
  C      -1.248523     -5.402049      9.841349
  C      -0.874355     -5.118794     11.239509
  O       0.086116     -5.608634     11.841125
  C      -1.689155     -4.087869     12.034047
  O      -2.469104     -3.273867     11.572481
  C      -2.576349     -5.241985      9.419671
  C      -2.983896     -5.454914      8.099481
  C      -4.373248     -5.492877      7.774836
  O      -4.826379     -5.572746      6.597181
  H      -4.389371     -2.305606      1.009437
  H      -5.529614      3.756447      3.989969
  H      -4.594280      0.424904      5.136913
  H      -4.012521     -1.252066      6.519915
  H      -6.331783     -3.344190      5.773877
  H     -10.447756      0.181793      1.539365
  H      -8.855116     -2.974982      1.563419
  H      -6.394935     -5.545465      1.329635
  H       0.057894     -6.438376      6.837384
  H      -1.422143     -4.113285     13.120729
  H      -3.338195     -4.963031     10.148226
  H      -5.095674     -5.525806      8.609641
  N      -1.900710     -3.934021      4.815707
  H      -0.976375     -3.481130      4.768848
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670589-mgnt/orca E -7698.150845929263
  N      -3.630010     -3.592550      3.188734
  C      -3.359097     -4.340706      1.956601
  C      -2.674957     -5.675947      2.286712
  N      -3.410746     -6.405759      3.374838
  C      -4.688882     -6.985950      2.820579
  C      -5.856149     -6.574344      3.717148
  N      -5.701093     -5.173512      4.120357
  Mo     -3.796601     -4.783040      4.873622
  N      -2.383913     -6.048943      5.841747
  C      -1.624501     -6.956325      4.990521
  C      -2.594574     -7.505194      3.969847
  H      -1.228269     -7.791878      5.588370
  H      -0.770044     -6.444090      4.508260
  H      -3.291966     -8.169352      4.498969
  H      -2.093272     -8.076264      3.170039
  H      -6.819045     -6.749973      3.213203
  H      -5.848791     -7.194379      4.632462
  H      -4.842603     -6.599068      1.804834
  H      -4.595503     -8.079530      2.748776
  H      -2.688892     -3.757463      1.303460
  H      -4.296445     -4.518010      1.396319
  H      -1.654233     -5.486812      2.640145
  H      -2.632500     -6.308845      1.383297
  C      -4.066185     -2.316071      3.144714
  C      -4.432323     -1.706703      1.912091
  C      -4.887395     -0.403991      1.837789
  Cl     -5.354344      0.164652      0.271302
  C      -4.936801      0.441988      2.989752
  C      -5.448395      1.820925      2.982814
  O      -6.253619      2.283401      2.171795
  C      -4.953312      2.836278      4.033658
  O      -4.001428      2.707266      4.781076
  C      -4.540942     -0.137825      4.197833
  C      -4.169312     -1.486876      4.342305
  C      -4.022176     -1.935211      5.692929
  O      -3.957531     -3.153708      6.073267
  C      -6.641058     -4.212876      3.832768
  C      -6.847494     -3.199264      4.806830
  C      -7.680203     -2.117246      4.596519
  Cl     -7.761677     -0.948287      5.878580
  C      -8.403223     -1.964361      3.376609
  C      -9.236398     -0.804305      3.034581
  O      -9.669067      0.044105      3.819820
  C      -9.567261     -0.501365      1.560451
  O      -8.868099     -0.781571      0.603888
  C      -8.288544     -3.026052      2.465977
  C      -7.444134     -4.127493      2.644544
  C      -7.344662     -5.051854      1.503662
  O      -8.228974     -5.238384      0.670723
  C      -2.007058     -5.888448      7.124128
  C      -0.690457     -6.179664      7.575118
  C      -0.312934     -5.955688      8.887866
  Cl      1.354678     -6.245957      9.258885
  C      -1.221771     -5.457543      9.876129
  C      -0.856144     -5.193426     11.274969
  O       0.086033     -5.707962     11.888940
  C      -1.649695     -4.152729     12.081155
  O      -2.409638     -3.311751     11.632468
  C      -2.542323     -5.255103      9.447378
  C      -2.953553     -5.456035      8.126039
  C      -4.341168     -5.455676      7.807254
  O      -4.810235     -5.528545      6.630998
  H      -4.397133     -2.281062      0.986913
  H      -5.552942      3.780270      3.979944
  H      -4.589754      0.461909      5.107547
  H      -4.016933     -1.178572      6.490131
  H      -6.370380     -3.316236      5.777716
  H     -10.476384      0.145320      1.471500
  H      -8.855966     -2.995827      1.535072
  H      -6.358370     -5.561279      1.379345
  H       0.065493     -6.526873      6.870787
  H      -1.380619     -4.200217     13.166841
  H      -3.297803     -4.954281     10.175348
  H      -5.063305     -5.469555      8.642495
  N      -1.900172     -3.951686      4.761295
  H      -0.985910     -3.492057      4.660534
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670589-mgnt/orca E -7698.164475594189
  N      -3.633392     -3.557587      3.154537
  C      -3.370293     -4.333750      1.941672
  C      -2.676074     -5.664106      2.281086
  N      -3.393437     -6.399670      3.381129
  C      -4.683292     -6.975316      2.843582
  C      -5.845764     -6.555702      3.739042
  N      -5.704013     -5.149602      4.126787
  Mo     -3.769389     -4.756651      4.875304
  N      -2.354156     -6.072664      5.870555
  C      -1.609947     -6.971871      5.002090
  C      -2.580521     -7.500988      3.976218
  H      -1.219573     -7.818649      5.588642
  H      -0.751882     -6.459173      4.526516
  H      -3.285134     -8.161550      4.500448
  H      -2.088192     -8.072269      3.170970
  H      -6.808712     -6.741750      3.237738
  H      -5.836058     -7.168898      4.658941
  H      -4.839743     -6.593784      1.826096
  H      -4.587833     -8.068861      2.778240
  H      -2.707146     -3.762907      1.269569
  H      -4.310770     -4.524581      1.391352
  H      -1.652810     -5.471985      2.625613
  H      -2.644782     -6.302117      1.380484
  C      -4.068398     -2.291922      3.119298
  C      -4.439861     -1.681599      1.886016
  C      -4.899777     -0.381968      1.818513
  Cl     -5.372728      0.191261      0.253098
  C      -4.951062      0.460075      2.971711
  C      -5.469398      1.831480      2.982222
  O      -6.280644      2.303596      2.182239
  C      -4.978635      2.846178      4.039354
  O      -4.022055      2.726090      4.780817
  C      -4.548521     -0.121464      4.176891
  C      -4.170535     -1.468854      4.322821
  C      -4.027369     -1.896308      5.681299
  O      -3.955886     -3.095578      6.113574
  C      -6.648812     -4.198247      3.831081
  C      -6.855584     -3.179019      4.798608
  C      -7.693419     -2.103550      4.577211
  Cl     -7.779260     -0.921242      5.850120
  C      -8.416659     -1.963164      3.358538
  C      -9.253229     -0.814584      3.001428
  O      -9.696617      0.042370      3.770890
  C      -9.582454     -0.518793      1.522980
  O      -8.878449     -0.796036      0.570415
  C      -8.298654     -3.029549      2.454621
  C      -7.451199     -4.127164      2.641963
  C      -7.337457     -5.061805      1.514861
  O      -8.211660     -5.260075      0.673517
  C      -1.982159     -5.920149      7.145708
  C      -0.671686     -6.240015      7.607187
  C      -0.301871     -6.020414      8.919833
  Cl      1.360457     -6.343711      9.303976
  C      -1.203496     -5.500091      9.904353
  C      -0.852605     -5.246052     11.302995
  O       0.069026     -5.778408     11.933636
  C      -1.629235     -4.191354     12.110179
  O      -2.365649     -3.328912     11.665898
  C      -2.514422     -5.265257      9.466746
  C      -2.925339     -5.459241      8.143315
  C      -4.309582     -5.423544      7.829932
  O      -4.793452     -5.493307      6.656967
  H      -4.403061     -2.260107      0.963767
  H      -5.590627      3.781955      3.990390
  H      -4.599788      0.480006      5.085650
  H      -4.030773     -1.116542      6.457057
  H      -6.371283     -3.286988      5.766597
  H     -10.493141      0.124458      1.433353
  H      -8.863882     -3.004942      1.521756
  H      -6.348751     -5.568926      1.405129
  H       0.079843     -6.603524      6.907218
  H      -1.365586     -4.255259     13.195930
  H      -3.265220     -4.944567     10.191424
  H      -5.031212     -5.417287      8.665153
  N      -1.934736     -3.980220      4.708618
  H      -1.041633     -3.504735      4.548449
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670589-mgnt/orca E -7698.178752275709
  N      -3.640250     -3.535353      3.121756
  C      -3.381511     -4.332311      1.926775
  C      -2.673196     -5.655738      2.275175
  N      -3.374900     -6.393566      3.384389
  C      -4.669060     -6.966864      2.855974
  C      -5.830353     -6.541727      3.747576
  N      -5.700531     -5.133914      4.123877
  Mo     -3.743455     -4.740103      4.872254
  N      -2.324965     -6.097006      5.895656
  C      -1.590483     -6.983816      5.012218
  C      -2.563012     -7.495319      3.979857
  H      -1.202652     -7.840064      5.586075
  H      -0.730901     -6.469139      4.542497
  H      -3.270951     -8.155197      4.500106
  H      -2.076286     -8.063757      3.170147
  H      -6.791693     -6.736493      3.247097
  H      -5.820079     -7.149233      4.671139
  H      -4.826109     -6.589956      1.837517
  H      -4.571934     -8.059697      2.795669
  H      -2.727009     -3.770721      1.238699
  H      -4.323902     -4.538104      1.386622
  H      -1.648048     -5.458045      2.610018
  H      -2.649165     -6.297844      1.377921
  C      -4.074707     -2.282080      3.091283
  C      -4.449792     -1.667610      1.857844
  C      -4.910926     -0.372582      1.797246
  Cl     -5.390847      0.213117      0.237660
  C      -4.961695      0.465088      2.953408
  C      -5.483658      1.830564      2.974277
  O      -6.296861      2.306408      2.179953
  C      -4.993792      2.841443      4.035520
  O      -4.036065      2.725408      4.770880
  C      -4.554937     -0.116422      4.154142
  C      -4.173220     -1.464519      4.300420
  C      -4.029146     -1.871797      5.662900
  O      -3.949700     -3.047123      6.146273
  C      -6.646688     -4.190944      3.825816
  C      -6.847790     -3.171699      4.793376
  C      -7.688124     -2.099539      4.572681
  Cl     -7.774136     -0.911023      5.840094
  C      -8.416114     -1.962776      3.360461
  C      -9.254725     -0.818929      3.006298
  O      -9.696354      0.037367      3.774457
  C      -9.590295     -0.520746      1.529363
  O      -8.890994     -0.791307      0.576135
  C      -8.302012     -3.027416      2.455717
  C      -7.453879     -4.122912      2.640324
  C      -7.339525     -5.057588      1.516169
  O      -8.210425     -5.256402      0.676165
  C      -1.961294     -5.948465      7.162594
  C      -0.656113     -6.283498      7.639518
  C      -0.298167     -6.063115      8.950350
  Cl      1.356753     -6.404599      9.360473
  C      -1.200933     -5.525901      9.925367
  C      -0.864620     -5.275430     11.323265
  O       0.040704     -5.816685     11.965996
  C      -1.634334     -4.209936     12.123952
  O      -2.351629     -3.337920     11.677940
  C      -2.501382     -5.270817      9.477362
  C      -2.907245     -5.464466      8.151008
  C      -4.286619     -5.402564      7.837336
  O      -4.778081     -5.470744      6.668802
  H      -4.412683     -2.247239      0.938046
  H      -5.611289      3.771996      3.989091
  H      -4.606061      0.486253      5.060591
  H      -4.036591     -1.067301      6.414022
  H      -6.354867     -3.278017      5.756539
  H     -10.500309      0.121960      1.449025
  H      -8.869818     -3.001682      1.525574
  H      -6.353262     -5.565635      1.408526
  H       0.095251     -6.659091      6.948115
  H      -1.377605     -4.280706     13.209461
  H      -3.250199     -4.934556     10.195097
  H      -5.009099     -5.376614      8.670586
  N      -2.000198     -4.015206      4.685243
  H      -1.144555     -3.503469      4.470157
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670589-mgnt/orca E -7698.189734614801
  N      -3.657947     -3.521133      3.092060
  C      -3.403592     -4.333203      1.910750
  C      -2.673362     -5.645671      2.267178
  N      -3.356130     -6.384138      3.387021
  C      -4.653222     -6.957258      2.868707
  C      -5.811451     -6.527210      3.760569
  N      -5.688108     -5.118748      4.122314
  Mo     -3.714271     -4.725229      4.866747
  N      -2.298982     -6.119861      5.920437
  C      -1.567496     -6.990555      5.022440
  C      -2.542728     -7.486292      3.981395
  H      -1.178521     -7.857059      5.579668
  H      -0.707238     -6.470620      4.559817
  H      -3.252127     -8.147890      4.496991
  H      -2.058513     -8.050760      3.168115
  H      -6.772600     -6.731166      3.264156
  H      -5.798333     -7.127416      4.689422
  H      -4.812980     -6.585908      1.849354
  H      -4.556723     -8.049836      2.813169
  H      -2.762025     -3.778906      1.204671
  H      -4.348584     -4.556588      1.383333
  H      -1.646210     -5.437874      2.588482
  H      -2.654373     -6.292345      1.373885
  C      -4.093992     -2.274977      3.063051
  C      -4.476608     -1.653550      1.831596
  C      -4.935878     -0.361790      1.778558
  Cl     -5.425836      0.238979      0.228388
  C      -4.979590      0.472838      2.939756
  C      -5.504737      1.836166      2.966584
  O      -6.320930      2.310761      2.176079
  C      -5.010038      2.843529      4.028105
  O      -4.048493      2.729071      4.755203
  C      -4.563837     -0.108781      4.133991
  C      -4.179632     -1.459450      4.277586
  C      -4.021035     -1.850989      5.641598
  O      -3.931113     -3.004807      6.165963
  C      -6.633412     -4.182484      3.820329
  C      -6.822426     -3.153601      4.780733
  C      -7.663005     -2.083092      4.558853
  Cl     -7.738597     -0.880149      5.811956
  C      -8.404428     -1.957688      3.354974
  C      -9.247132     -0.816479      3.003856
  O      -9.677467      0.043500      3.772466
  C      -9.599558     -0.529607      1.528874
  O      -8.914018     -0.805775      0.570181
  C      -8.300183     -3.028309      2.456504
  C      -7.451970     -4.121950      2.641828
  C      -7.348584     -5.063618      1.522115
  O      -8.221654     -5.260762      0.688088
  C      -1.941138     -5.977218      7.182389
  C      -0.641601     -6.326425      7.675489
  C      -0.294235     -6.108163      8.985258
  Cl      1.350741     -6.467337      9.423470
  C      -1.201689     -5.556364      9.950384
  C      -0.877144     -5.314480     11.351822
  O       0.013257     -5.868240     12.000555
  C      -1.642357     -4.240119     12.147775
  O      -2.341335     -3.358451     11.699537
  C      -2.491037     -5.280872      9.490882
  C      -2.889742     -5.472575      8.160224
  C      -4.263563     -5.382193      7.839804
  O      -4.757122     -5.446879      6.673592
  H      -4.445193     -2.232806      0.912444
  H      -5.631266      3.771014      3.986699
  H      -4.607127      0.494426      5.039006
  H      -4.026672     -1.023915      6.369604
  H      -6.316827     -3.251137      5.738186
  H     -10.510265      0.112239      1.457973
  H      -8.875328     -3.007745      1.531888
  H      -6.365953     -5.576310      1.412548
  H       0.110712     -6.712494      6.992020
  H      -1.395860     -4.320077     13.234388
  H      -3.239275     -4.929663     10.200206
  H      -4.987475     -5.332288      8.671006
  N      -2.063779     -4.048690      4.674922
  H      -1.260156     -3.485993      4.401946
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670589-mgnt/orca E -7698.196171656261
  N      -3.688445     -3.511621      3.065496
  C      -3.441043     -4.336817      1.893091
  C      -2.680362     -5.630530      2.257705
  N      -3.335371     -6.369455      3.393284
  C      -4.640124     -6.946143      2.895324
  C      -5.789912     -6.509033      3.794605
  N      -5.670652     -5.096137      4.132764
  Mo     -3.680382     -4.701563      4.864842
  N      -2.282734     -6.137797      5.946478
  C      -1.538961     -6.978831      5.031115
  C      -2.511808     -7.468578      3.981110
  H      -1.136630     -7.854583      5.564973
  H      -0.684221     -6.438985      4.579759
  H      -3.217747     -8.138954      4.489894
  H      -2.024806     -8.025658      3.164089
  H      -6.754229     -6.728675      3.310369
  H      -5.766044     -7.096212      4.732316
  H      -4.808249     -6.584359      1.874125
  H      -4.545604     -8.039497      2.847056
  H      -2.819035     -3.789233      1.163742
  H      -4.390224     -4.582304      1.383042
  H      -1.651789     -5.403955      2.561464
  H      -2.663325     -6.285418      1.370143
  C      -4.123660     -2.265243      3.035634
  C      -4.510244     -1.641712      1.804450
  C      -4.967095     -0.349917      1.752303
  Cl     -5.464489      0.252651      0.205807
  C      -5.003717      0.487126      2.915367
  C      -5.535059      1.849983      2.944620
  O      -6.354374      2.321885      2.155347
  C      -5.038935      2.859112      4.004704
  O      -4.069415      2.750852      4.724201
  C      -4.575991     -0.091974      4.106078
  C      -4.191168     -1.444194      4.250837
  C      -4.006565     -1.820195      5.617230
  O      -3.900048     -2.960242      6.169241
  C      -6.617835     -4.165404      3.821868
  C      -6.793193     -3.115996      4.764589
  C      -7.635559     -2.048429      4.534971
  Cl     -7.692247     -0.822753      5.766547
  C      -8.396653     -1.945678      3.339404
  C      -9.247400     -0.810665      2.980800
  O      -9.668583      0.061865      3.741538
  C      -9.617314     -0.548927      1.504799
  O      -8.941060     -0.837186      0.541100
  C      -8.302129     -3.031858      2.457642
  C      -7.451756     -4.122950      2.651815
  C      -7.361029     -5.080468      1.542694
  O      -8.238132     -5.278888      0.711538
  C      -1.926051     -6.008664      7.208007
  C      -0.632545     -6.377550      7.709967
  C      -0.290736     -6.170950      9.022117
  Cl      1.344693     -6.557062      9.474072
  C      -1.199525     -5.609397      9.984542
  C      -0.886605     -5.392619     11.394678
  O      -0.010580     -5.968001     12.044818
  C      -1.646687     -4.317827     12.199144
  O      -2.326413     -3.416445     11.757325
  C      -2.478075     -5.304676      9.514757
  C      -2.870946     -5.485230      8.179573
  C      -4.238769     -5.354843      7.849571
  O      -4.733431     -5.409964      6.681518
  H      -4.487161     -2.225517      0.887067
  H      -5.666976      3.783030      3.967604
  H      -4.607252      0.515021      5.009244
  H      -4.004874     -0.975280      6.326447
  H      -6.271141     -3.194191      5.715477
  H     -10.530984      0.090335      1.435715
  H      -8.885825     -3.025278      1.537993
  H      -6.382347     -5.602515      1.436485
  H       0.118665     -6.771210      7.028411
  H      -1.412138     -4.419866     13.287415
  H      -3.224780     -4.938199     10.218386
  H      -4.962854     -5.271633      8.679290
  N      -2.068020     -4.051402      4.654545
  H      -1.314391     -3.447959      4.325838
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670589-mgnt/orca E -7698.202098440311
  N      -3.718944     -3.509737      3.051335
  C      -3.479556     -4.338511      1.880109
  C      -2.688532     -5.611859      2.247466
  N      -3.316505     -6.349806      3.397338
  C      -4.626525     -6.933551      2.920805
  C      -5.765513     -6.491273      3.831372
  N      -5.648082     -5.074984      4.145720
  Mo     -3.648140     -4.677885      4.862469
  N      -2.277395     -6.146250      5.965798
  C      -1.511872     -6.951568      5.035450
  C      -2.478110     -7.443458      3.975163
  H      -1.088545     -7.833613      5.543003
  H      -0.668292     -6.383408      4.598371
  H      -3.175675     -8.128164      4.475751
  H      -1.981827     -7.989653      3.156242
  H      -6.734185     -6.728295      3.363803
  H      -5.726154     -7.063665      4.778068
  H      -4.806015     -6.582865      1.898238
  H      -4.534740     -8.027651      2.879814
  H      -2.879010     -3.793758      1.130544
  H      -4.432782     -4.602441      1.387822
  H      -1.659881     -5.363878      2.533818
  H      -2.668958     -6.273723      1.364853
  C      -4.148763     -2.258608      3.013866
  C      -4.539820     -1.639599      1.781684
  C      -4.991670     -0.346611      1.722581
  Cl     -5.496378      0.248735      0.177411
  C      -5.016388      0.499408      2.883089
  C      -5.552728      1.863746      2.904710
  O      -6.375089      2.325490      2.113111
  C      -5.053231      2.879214      3.956218
  O      -4.074270      2.778641      4.666021
  C      -4.575928     -0.071159      4.072339
  C      -4.193991     -1.424912      4.222539
  C      -3.980378     -1.789505      5.587930
  O      -3.859867     -2.923693      6.150926
  C      -6.599901     -4.151975      3.828358
  C      -6.768917     -3.086814      4.756242
  C      -7.618531     -2.025454      4.524971
  Cl     -7.664345     -0.785015      5.740239
  C      -8.397505     -1.942984      3.337005
  C      -9.259916     -0.814214      2.977305
  O      -9.675949      0.062534      3.736857
  C      -9.641333     -0.570966      1.502053
  O      -8.967706     -0.862852      0.535607
  C      -8.306773     -3.040690      2.468712
  C      -7.450360     -4.126736      2.668152
  C      -7.373010     -5.094195      1.564061
  O      -8.255496     -5.289906      0.736697
  C      -1.920601     -6.031984      7.230725
  C      -0.634620     -6.419957      7.739340
  C      -0.297705     -6.229514      9.055306
  Cl      1.327089     -6.640127      9.517687
  C      -1.209294     -5.662981     10.015572
  C      -0.906502     -5.477969     11.435856
  O      -0.043397     -6.077980     12.080442
  C      -1.663458     -4.408467     12.252599
  O      -2.324923     -3.487948     11.819320
  C      -2.476721     -5.329393      9.536833
  C      -2.861731     -5.495002      8.196925
  C      -4.223164     -5.323113      7.854421
  O      -4.712513     -5.367194      6.683925
  H      -4.529582     -2.231350      0.868564
  H      -5.685850      3.800542      3.921826
  H      -4.591504      0.542827      4.970983
  H      -3.966873     -0.933020      6.284020
  H      -6.232640     -3.146763      5.700914
  H     -10.560060      0.061835      1.432014
  H      -8.898253     -3.047673      1.554181
  H      -6.399926     -5.626727      1.459009
  H       0.116514     -6.817284      7.059062
  H      -1.443979     -4.535320     13.341854
  H      -3.222492     -4.950678     10.234977
  H      -4.946051     -5.205046      8.682163
  N      -2.031374     -4.036280      4.633952
  H      -1.328002     -3.396748      4.257407
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670589-mgnt/orca E -7698.207232210173
  N      -3.743686     -3.503884      3.053349
  C      -3.512178     -4.327077      1.875990
  C      -2.696654     -5.585300      2.236105
  N      -3.301537     -6.324114      3.396633
  C      -4.615013     -6.917460      2.941452
  C      -5.740963     -6.472137      3.866934
  N      -5.624214     -5.053376      4.161333
  Mo     -3.616485     -4.654626      4.859480
  N      -2.278567     -6.151167      5.978418
  C      -1.491990     -6.920214      5.033990
  C      -2.447642     -7.412909      3.961560
  H      -1.046521     -7.807763      5.512949
  H      -0.662434     -6.321387      4.612978
  H      -3.134315     -8.114697      4.452623
  H      -1.938756     -7.944443      3.140931
  H      -6.715110     -6.724850      3.419043
  H      -5.681905     -7.031279      4.820403
  H      -4.810637     -6.578063      1.918589
  H      -4.524954     -8.011959      2.906891
  H      -2.931953     -3.778222      1.113720
  H      -4.468545     -4.602927      1.398262
  H      -1.668604     -5.318938      2.507425
  H      -2.672919     -6.249962      1.355304
  C      -4.163724     -2.247828      3.004031
  C      -4.563649     -1.639193      1.770965
  C      -5.010520     -0.345110      1.700916
  Cl     -5.525710      0.236187      0.156522
  C      -5.018691      0.513719      2.855077
  C      -5.557773      1.880020      2.863212
  O      -6.386406      2.326680      2.070929
  C      -5.050910      2.904650      3.899572
  O      -4.061529      2.811369      4.596183
  C      -4.564455     -0.044590      4.043458
  C      -4.186068     -1.398812      4.200592
  C      -3.942637     -1.757795      5.560965
  O      -3.810255     -2.892330      6.120124
  C      -6.583951     -4.142504      3.841047
  C      -6.749771     -3.061173      4.751221
  C      -7.608584     -2.008307      4.517191
  Cl     -7.646454     -0.751269      5.712764
  C      -8.402325     -1.949393      3.335750
  C      -9.274886     -0.827784      2.971375
  O      -9.688987      0.052082      3.727522
  C      -9.662812     -0.607834      1.496506
  O      -8.989076     -0.909311      0.532694
  C      -8.314522     -3.060562      2.485495
  C      -7.451775     -4.140384      2.693591
  C      -7.391226     -5.124634      1.601077
  O      -8.281230     -5.322455      0.782785
  C      -1.922017     -6.051311      7.248159
  C      -0.645165     -6.457980      7.761743
  C      -0.313016     -6.286154      9.082075
  Cl      1.300198     -6.720706      9.551542
  C      -1.226834     -5.716671     10.040245
  C      -0.931708     -5.564009     11.469138
  O      -0.083018     -6.190992     12.104615
  C      -1.682408     -4.499738     12.298640
  O      -2.323109     -3.560541     11.874376
  C      -2.482958     -5.355221      9.554890
  C      -2.859534     -5.503527      8.210703
  C      -4.213413     -5.286743      7.856474
  O      -4.692143     -5.318051      6.684261
  H      -4.569801     -2.240493      0.863976
  H      -5.686243      3.824168      3.869429
  H      -4.562740      0.577586      4.936319
  H      -3.913432     -0.896574      6.250573
  H      -6.200741     -3.100023      5.689708
  H     -10.588439      0.013854      1.417194
  H      -8.915135     -3.085854      1.577395
  H      -6.426618     -5.673170      1.500805
  H       0.106101     -6.858027      7.083205
  H      -1.480132     -4.651078     13.388063
  H      -3.227423     -4.965763     10.248256
  H      -4.932751     -5.133960      8.682290
  N      -1.984602     -4.015179      4.618017
  H      -1.350504     -3.331963      4.193897
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670589-mgnt/orca E -7698.210969892317
  N      -3.760528     -3.495754      3.058358
  C      -3.534851     -4.315830      1.875159
  C      -2.702804     -5.563535      2.225328
  N      -3.287201     -6.303488      3.394745
  C      -4.603633     -6.909500      2.962872
  C      -5.717032     -6.460553      3.902505
  N      -5.605914     -5.036575      4.176068
  Mo     -3.588683     -4.634278      4.856401
  N      -2.282404     -6.154405      5.987438
  C      -1.472099     -6.882723      5.031070
  C      -2.412329     -7.382752      3.947907
  H      -0.997964     -7.768664      5.485709
  H      -0.663186     -6.247177      4.624167
  H      -3.084108     -8.105115      4.429423
  H      -1.888211     -7.895235      3.124914
  H      -6.696865     -6.730036      3.477597
  H      -5.633662     -7.005420      4.862190
  H      -4.817115     -6.583069      1.939083
  H      -4.510404     -8.003897      2.937296
  H      -2.971200     -3.760268      1.105694
  H      -4.493645     -4.601263      1.408283
  H      -1.676216     -5.281747      2.486744
  H      -2.674675     -6.230932      1.346423
  C      -4.167220     -2.235313      2.995487
  C      -4.573082     -1.640082      1.758942
  C      -5.017028     -0.344811      1.676131
  Cl     -5.538426      0.217289      0.128211
  C      -5.014899      0.527401      2.820676
  C      -5.556690      1.893406      2.815384
  O      -6.390201      2.328024      2.021758
  C      -5.047613      2.929042      3.838244
  O      -4.049238      2.846165      4.523553
  C      -4.551821     -0.018356      4.011334
  C      -4.175731     -1.370882      4.177945
  C      -3.911958     -1.724758      5.534288
  O      -3.769736     -2.861373      6.084823
  C      -6.575497     -4.137775      3.855199
  C      -6.734736     -3.043386      4.750928
  C      -7.601755     -1.997492      4.517220
  Cl     -7.628926     -0.727061      5.698047
  C      -8.409689     -1.957040      3.344073
  C      -9.289614     -0.841994      2.975693
  O      -9.705489      0.039809      3.727958
  C      -9.680689     -0.636613      1.500601
  O      -9.001337     -0.938781      0.540899
  C      -8.327830     -3.078970      2.508983
  C      -7.460626     -4.155381      2.720968
  C      -7.417109     -5.153376      1.639580
  O      -8.312840     -5.346560      0.826221
  C      -1.928138     -6.065151      7.260486
  C      -0.658417     -6.485933      7.775573
  C      -0.331066     -6.333246      9.100733
  Cl      1.274803     -6.786950      9.569931
  C      -1.245415     -5.767014     10.059811
  C      -0.959738     -5.645883     11.494588
  O      -0.123952     -6.296058     12.122958
  C      -1.706001     -4.590874     12.339419
  O      -2.327879     -3.633713     11.927620
  C      -2.492690     -5.382106      9.570233
  C      -2.862360     -5.511796      8.222689
  C      -4.207672     -5.251851      7.860662
  O      -4.677051     -5.268745      6.686489
  H      -4.591960     -2.251511      0.858906
  H      -5.687625      3.845432      3.810412
  H      -4.539285      0.612391      4.898491
  H      -3.871363     -0.863544      6.222973
  H      -6.171802     -3.065549      5.681742
  H     -10.610374     -0.022071      1.412728
  H      -8.938752     -3.118670      1.607976
  H      -6.459951     -5.714193      1.538493
  H       0.093517     -6.885263      7.097307
  H      -1.521033     -4.768584     13.428046
  H      -3.235784     -4.985773     10.261605
  H      -4.922338     -5.067884      8.684503
  N      -1.945942     -3.999169      4.602595
  H      -1.388319     -3.276639      4.136420
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670589-mgnt/orca E -7698.213637947517
  N      -3.774832     -3.484109      3.067457
  C      -3.556181     -4.303156      1.879060
  C      -2.714650     -5.544332      2.216414
  N      -3.279429     -6.285586      3.393371
  C      -4.599086     -6.902586      2.986672
  C      -5.699358     -6.450393      3.940607
  N      -5.595349     -5.021394      4.194194
  Mo     -3.567752     -4.615610      4.858258
  N      -2.288433     -6.155220      5.992169
  C      -1.455289     -6.841421      5.024908
  C      -2.379412     -7.352523      3.932991
  H      -0.948032     -7.719406      5.459028
  H      -0.673080     -6.166527      4.629127
  H      -3.033306     -8.098072      4.403596
  H      -1.839755     -7.841141      3.105734
  H      -6.685298     -6.733829      3.539684
  H      -5.589892     -6.981395      4.905268
  H      -4.830573     -6.587124      1.962679
  H      -4.500791     -7.996541      2.969647
  H      -3.006829     -3.740260      1.105107
  H      -4.518463     -4.595013      1.423020
  H      -1.688913     -5.251637      2.470216
  H      -2.685559     -6.213584      1.339105
  C      -4.166650     -2.218777      2.991976
  C      -4.575422     -1.635226      1.750792
  C      -5.016977     -0.338657      1.657125
  Cl     -5.540391      0.206258      0.103793
  C      -5.010661      0.544648      2.791753
  C      -5.554766      1.908761      2.776408
  O      -6.388909      2.336916      1.979308
  C      -5.048812      2.953412      3.791430
  O      -4.043964      2.881516      4.468757
  C      -4.543602      0.009212      3.986245
  C      -4.168336     -1.340763      4.161578
  C      -3.892624     -1.690645      5.514989
  O      -3.741605     -2.830362      6.053747
  C      -6.572461     -4.132752      3.870807
  C      -6.718504     -3.019987      4.746128
  C      -7.588828     -1.978825      4.504463
  Cl     -7.600685     -0.685906      5.661774
  C      -8.410164     -1.960473      3.340447
  C      -9.291967     -0.852230      2.958761
  O      -9.707152      0.040501      3.698333
  C      -9.682604     -0.666586      1.480760
  O      -9.000430     -0.983296      0.527664
  C      -8.340110     -3.098412      2.527374
  C      -7.473894     -4.174285      2.750158
  C      -7.449180     -5.196331      1.691585
  O      -8.354388     -5.398667      0.890227
  C      -1.934948     -6.073924      7.267678
  C      -0.668336     -6.503764      7.779789
  C      -0.344117     -6.371829      9.109222
  Cl      1.259204     -6.838992      9.572342
  C      -1.257102     -5.816647     10.073528
  C      -0.979848     -5.728016     11.511599
  O      -0.151184     -6.396384     12.130866
  C      -1.724264     -4.688611     12.376659
  O      -2.330459     -3.713747     11.983253
  C      -2.498957     -5.412849      9.584118
  C      -2.865185     -5.521562      8.234319
  C      -4.202308     -5.221493      7.870955
  O      -4.667236     -5.220788      6.695931
  H      -4.603663     -2.254403      0.856580
  H      -5.695939      3.864816      3.766130
  H      -4.525943      0.647164      4.868570
  H      -3.845979     -0.833350      6.207839
  H      -6.141056     -3.023174      5.668193
  H     -10.618319     -0.063404      1.379575
  H      -8.961805     -3.155030      1.634261
  H      -6.508871     -5.787970      1.609470
  H       0.084659     -6.896882      7.099430
  H      -1.551625     -4.894638     13.462314
  H      -3.239752     -5.015114     10.277472
  H      -4.910649     -5.012465      8.694422
  N      -1.916893     -3.988912      4.590183
  H      -1.427173     -3.237647      4.092519
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670589-mgnt/orca E -7698.215360242282
  N      -3.781439     -3.478065      3.071783
  C      -3.569277     -4.299082      1.880994
  C      -2.723010     -5.535095      2.208701
  N      -3.271786     -6.275118      3.392169
  C      -4.591851     -6.902684      3.008980
  C      -5.680477     -6.447617      3.974357
  N      -5.586981     -5.014297      4.208066
  Mo     -3.550565     -4.601927      4.861055
  N      -2.295121     -6.153636      5.994963
  C      -1.440361     -6.804028      5.022059
  C      -2.346977     -7.327812      3.921021
  H      -0.902343     -7.669975      5.442496
  H      -0.685523     -6.093748      4.635386
  H      -2.983327     -8.096286      4.378393
  H      -1.790277     -7.790941      3.090766
  H      -6.671412     -6.745873      3.598388
  H      -5.544092     -6.963527      4.943622
  H      -4.838253     -6.598287      1.984581
  H      -4.487067     -7.995932      3.002006
  H      -3.031253     -3.731066      1.103536
  H      -4.535264     -4.595513      1.435452
  H      -1.697764     -5.234785      2.456904
  H      -2.694375     -6.206917      1.333823
  C      -4.156949     -2.207881      2.979810
  C      -4.562965     -1.637053      1.731145
  C      -4.999498     -0.339134      1.623449
  Cl     -5.519238      0.188083      0.062046
  C      -4.992822      0.557218      2.745731
  C      -5.536105      1.919893      2.716621
  O      -6.364997      2.343613      1.911097
  C      -5.038483      2.972817      3.727239
  O      -4.029784      2.913321      4.399823
  C      -4.528732      0.033407      3.947222
  C      -4.156852     -1.314403      4.135252
  C      -3.880972     -1.658329      5.488346
  O      -3.726348     -2.800295      6.017900
  C      -6.572741     -4.135561      3.885200
  C      -6.719060     -3.021329      4.759285
  C      -7.600451     -1.988560      4.523769
  Cl     -7.620903     -0.696834      5.683562
  C      -8.427290     -1.976030      3.364898
  C      -9.316990     -0.874574      2.985672
  O      -9.746451      0.009408      3.727929
  C      -9.700139     -0.682559      1.506136
  O      -8.995810     -0.966253      0.559075
  C      -8.355946     -3.114119      2.553177
  C      -7.485254     -4.187603      2.772245
  C      -7.469150     -5.212361      1.717494
  O      -8.362290     -5.383205      0.894955
  C      -1.942850     -6.075161      7.272969
  C      -0.676766     -6.507522      7.782755
  C      -0.356750     -6.394018      9.115680
  Cl      1.246730     -6.866695      9.574545
  C      -1.270262     -5.853974     10.084752
  C      -1.002653     -5.793670     11.524804
  O      -0.177110     -6.473598     12.136247
  C      -1.751989     -4.773707     12.407812
  O      -2.349133     -3.786475     12.032229
  C      -2.508574     -5.437472      9.595563
  C      -2.871068     -5.527315      8.243841
  C      -4.200413     -5.192672      7.880900
  O      -4.662505     -5.174461      6.705871
  H      -4.597612     -2.264380      0.843440
  H      -5.691656      3.879462      3.698587
  H      -4.510357      0.679953      4.823204
  H      -3.834843     -0.805242      6.186031
  H      -6.135738     -3.020338      5.677128
  H     -10.633348     -0.076740      1.401988
  H      -8.983079     -3.175511      1.664066
  H      -6.527569     -5.797399      1.620438
  H       0.079427     -6.891002      7.101222
  H      -1.595216     -5.008831     13.489688
  H      -3.248256     -5.041788     10.291191
  H      -4.903073     -4.963516      8.703817
  N      -1.894536     -3.984323      4.581459
  H      -1.456876     -3.214506      4.063108
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670589-mgnt/orca E -7698.216676501542
  N      -3.790331     -3.464838      3.082443
  C      -3.586518     -4.286767      1.888878
  C      -2.738188     -5.520477      2.204282
  N      -3.271334     -6.261899      3.392506
  C      -4.592800     -6.896916      3.033008
  C      -5.669314     -6.440055      4.010561
  N      -5.583150     -5.004174      4.227733
  Mo     -3.538075     -4.587658      4.872544
  N      -2.300489     -6.151275      5.995724
  C      -1.430507     -6.772343      5.016869
  C      -2.323487     -7.302883      3.907586
  H      -0.867317     -7.627249      5.425736
  H      -0.700332     -6.032954      4.637666
  H      -2.943635     -8.093270      4.349338
  H      -1.752688     -7.738716      3.072415
  H      -6.665291     -6.748775      3.657016
  H      -5.508762     -6.944104      4.982424
  H      -4.853743     -6.599983      2.009671
  H      -4.482775     -7.989619      3.033109
  H      -3.059144     -3.714093      1.108149
  H      -4.557417     -4.584898      1.454866
  H      -1.711994     -5.217083      2.446223
  H      -2.714374     -6.192374      1.329676
  C      -4.155296     -2.191605      2.978474
  C      -4.558909     -1.629793      1.723804
  C      -4.995363     -0.332254      1.606678
  Cl     -5.507340      0.183120      0.037450
  C      -4.996654      0.572476      2.720410
  C      -5.543654      1.932037      2.683157
  O      -6.364152      2.354351      1.867766
  C      -5.061609      2.990021      3.696708
  O      -4.052162      2.943671      4.369118
  C      -4.537197      0.057020      3.928019
  C      -4.161335     -1.287610      4.124013
  C      -3.887331     -1.627372      5.476786
  O      -3.723785     -2.771087      5.996772
  C      -6.570489     -4.130367      3.899192
  C      -6.694951     -2.994628      4.749632
  C      -7.570004     -1.960381      4.499917
  Cl     -7.567289     -0.640464      5.629474
  C      -8.409457     -1.966397      3.351007
  C      -9.292541     -0.867762      2.952836
  O      -9.714487      0.035628      3.676114
  C      -9.675763     -0.700606      1.469583
  O      -8.981170     -1.022897      0.527716
  C      -8.358451     -3.122587      2.564305
  C      -7.497265     -4.200908      2.797828
  C      -7.506557     -5.252265      1.770840
  O      -8.419151     -5.444371      0.973834
  C      -1.945684     -6.076864      7.275145
  C      -0.677043     -6.509664      7.778113
  C      -0.358028     -6.417502      9.113302
  Cl      1.248635     -6.892584      9.562948
  C      -1.270712     -5.897799     10.091398
  C      -1.009664     -5.867247     11.532387
  O      -0.183717     -6.556828     12.133231
  C      -1.765673     -4.871595     12.436816
  O      -2.351792     -3.869452     12.084024
  C      -2.508066     -5.470918      9.607005
  C      -2.870337     -5.538833      8.254217
  C      -4.193527     -5.173186      7.898211
  O      -4.658444     -5.132622      6.725219
  H      -4.593967     -2.261336      0.839533
  H      -5.728169      3.886774      3.670144
  H      -4.524380      0.708731      4.800300
  H      -3.848554     -0.779765      6.181339
  H      -6.098445     -2.977978      5.658481
  H     -10.620552     -0.115778      1.351817
  H      -8.995734     -3.197283      1.683153
  H      -6.600155     -5.894584      1.715873
  H       0.081669     -6.879300      7.092293
  H      -1.616836     -5.135775     13.512909
  H      -3.245886     -5.082048     10.308420
  H      -4.888843     -4.931797      8.723818
  N      -1.879698     -3.979327      4.580535
  H      -1.473469     -3.199440      4.051429
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670589-mgnt/orca E -7698.217749967175
  N      -3.797923     -3.451338      3.092173
  C      -3.605452     -4.275508      1.897631
  C      -2.756035     -5.507375      2.203607
  N      -3.277224     -6.248422      3.395440
  C      -4.599516     -6.887780      3.054093
  C      -5.662568     -6.432250      4.044823
  N      -5.581719     -4.995633      4.249699
  Mo     -3.529630     -4.573001      4.888690
  N      -2.304758     -6.145603      5.998063
  C      -1.428397     -6.753158      5.015542
  C      -2.313372     -7.282537      3.898543
  H      -0.853847     -7.603062      5.417863
  H      -0.710809     -5.998709      4.642106
  H      -2.922034     -8.090470      4.323868
  H      -1.731636     -7.694389      3.058930
  H      -6.663123     -6.750152      3.712457
  H      -5.479679     -6.928039      5.017116
  H      -4.873437     -6.593294      2.033222
  H      -4.486726     -7.980211      3.056754
  H      -3.087286     -3.702714      1.111276
  H      -4.582063     -4.573588      1.476335
  H      -1.727772     -5.204381      2.437845
  H      -2.739935     -6.179384      1.329001
  C      -4.152088     -2.175557      2.975708
  C      -4.547017     -1.620687      1.714256
  C      -4.975976     -0.321836      1.585596
  Cl     -5.472959      0.185256      0.007885
  C      -4.984066      0.591525      2.691571
  C      -5.527445      1.951681      2.643067
  O      -6.330251      2.377135      1.811688
  C      -5.062069      3.010852      3.663640
  O      -4.051434      2.976527      4.335009
  C      -4.536271      0.082216      3.906459
  C      -4.163101     -1.261516      4.111954
  C      -3.901190     -1.597713      5.466387
  O      -3.736205     -2.742230      5.982695
  C      -6.571206     -4.128237      3.914386
  C      -6.693712     -2.980159      4.749437
  C      -7.571471     -1.951821      4.487492
  Cl     -7.573393     -0.616905      5.600402
  C      -8.413212     -1.974042      3.340796
  C      -9.299041     -0.883429      2.928337
  O      -9.727668      0.026640      3.639613
  C      -9.677514     -0.733674      1.441703
  O      -8.967817     -1.044424      0.507203
  C      -8.363849     -3.141296      2.570602
  C      -7.504002     -4.217638      2.818875
  C      -7.524401     -5.290627      1.815028
  O      -8.425959     -5.470920      1.002113
  C      -1.944522     -6.074487      7.277637
  C      -0.671314     -6.503898      7.772043
  C      -0.351207     -6.431752      9.108258
  Cl      1.259547     -6.904630      9.548537
  C      -1.264301     -5.934356     10.096093
  C      -1.005941     -5.930663     11.537617
  O      -0.172574     -6.622721     12.125399
  C      -1.769337     -4.959309     12.462079
  O      -2.347955     -3.945116     12.131807
  C      -2.502601     -5.501483      9.618491
  C      -2.866045     -5.549051      8.265111
  C      -4.184847     -5.158885      7.918048
  O      -4.655108     -5.092983      6.748452
  H      -4.581239     -2.256416      0.833220
  H      -5.738194      3.900343      3.635398
  H      -4.529439      0.738838      4.775096
  H      -3.875620     -0.753388      6.175360
  H      -6.095795     -2.951871      5.656677
  H     -10.617631     -0.143135      1.315716
  H      -9.004574     -3.229764      1.693142
  H      -6.632022     -5.953851      1.781577
  H       0.089815     -6.857233      7.080524
  H      -1.633003     -5.255045     13.531525
  H      -3.239197     -5.122059     10.326334
  H      -4.872399     -4.912073      8.748519
  N      -1.872542     -3.968519      4.587017
  H      -1.474791     -3.186046      4.055256
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670589-mgnt/orca E -7698.218641512609
  N      -3.798754     -3.442730      3.090735
  C      -3.615260     -4.273571      1.899694
  C      -2.766188     -5.504247      2.204888
  N      -3.280508     -6.242783      3.399490
  C      -4.601630     -6.885793      3.070480
  C      -5.654617     -6.430846      4.070763
  N      -5.580463     -4.993589      4.264794
  Mo     -3.522694     -4.562042      4.902083
  N      -2.309582     -6.139464      6.000005
  C      -1.428889     -6.745795      5.019563
  C      -2.306956     -7.272654      3.896470
  H      -0.853158     -7.593408      5.423837
  H      -0.714193     -5.986967      4.649037
  H      -2.907695     -8.093810      4.306923
  H      -1.715006     -7.665624      3.055071
  H      -6.657845     -6.759922      3.758424
  H      -5.452417     -6.918543      5.043437
  H      -4.883775     -6.593432      2.051400
  H      -4.487123     -7.978101      3.075801
  H      -3.101325     -3.707190      1.106317
  H      -4.596414     -4.570593      1.488297
  H      -1.735773     -5.203597      2.432530
  H      -2.756901     -6.177735      1.331225
  C      -4.145195     -2.165818      2.961285
  C      -4.531492     -1.616678      1.693651
  C      -4.952255     -0.317027      1.553559
  Cl     -5.436699      0.182868     -0.030982
  C      -4.965813      0.605014      2.652792
  C      -5.502835      1.967390      2.592800
  O      -6.284433      2.398384      1.744665
  C      -5.057045      3.023996      3.624879
  O      -4.049279      2.997632      4.300722
  C      -4.531676      0.101058      3.874479
  C      -4.163263     -1.242827      4.090159
  C      -3.921786     -1.574326      5.448331
  O      -3.760561     -2.717289      5.968753
  C      -6.573212     -4.131730      3.926328
  C      -6.708862     -2.989251      4.768345
  C      -7.592814     -1.966431      4.509595
  Cl     -7.619216     -0.642985      5.636235
  C      -8.425739     -1.983442      3.356679
  C      -9.314847     -0.895480      2.944758
  O      -9.755967      0.007006      3.657963
  C      -9.671342     -0.731564      1.454295
  O      -8.953865     -1.042337      0.525768
  C      -8.365318     -3.145005      2.579199
  C      -7.504197     -4.220695      2.826670
  C      -7.526136     -5.289048      1.817407
  O      -8.410406     -5.438762      0.979248
  C      -1.943847     -6.067982      7.279324
  C      -0.665188     -6.489742      7.766705
  C      -0.343542     -6.432202      9.102930
  Cl      1.271580     -6.897344      9.536811
  C      -1.259200     -5.954939     10.098389
  C      -1.002567     -5.970090     11.540582
  O      -0.162852     -6.661451     12.119303
  C      -1.782181     -5.025636     12.479403
  O      -2.352703     -4.001170     12.167589
  C      -2.499076     -5.520606      9.626501
  C      -2.863342     -5.552998      8.272585
  C      -4.178748     -5.145071      7.933264
  O      -4.653758     -5.055548      6.767461
  H      -4.564730     -2.256168      0.815600
  H      -5.746285      3.903514      3.600323
  H      -4.531990      0.762009      4.739726
  H      -3.915227     -0.729958      6.157751
  H      -6.120590     -2.966845      5.681441
  H     -10.630077     -0.173397      1.319999
  H      -9.000554     -3.230955      1.697469
  H      -6.642243     -5.961688      1.785705
  H       0.098600     -6.827456      7.070289
  H      -1.655638     -5.346677     13.542690
  H      -3.235529     -5.150222     10.339225
  H      -4.861129     -4.900006      8.768488
  N      -1.872622     -3.956884      4.595899
  H      -1.456234     -3.182139      4.067614
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670589-mgnt/orca E -7698.219406285497
  N      -3.799655     -3.433299      3.087578
  C      -3.621295     -4.270922      1.901493
  C      -2.770739     -5.500458      2.209755
  N      -3.280648     -6.239531      3.404709
  C      -4.599854     -6.886048      3.082434
  C      -5.647204     -6.433679      4.090557
  N      -5.579300     -4.996277      4.279106
  Mo     -3.517648     -4.554212      4.916451
  N      -2.313422     -6.133633      6.000961
  C      -1.430381     -6.745792      5.025169
  C      -2.302346     -7.268181      3.897522
  H      -0.861621     -7.594221      5.436590
  H      -0.710129     -5.990956      4.656056
  H      -2.897181     -8.099605      4.294931
  H      -1.701839     -7.645995      3.055246
  H      -6.651531     -6.772704      3.792883
  H      -5.431235     -6.917190      5.062500
  H      -4.887178     -6.593096      2.065434
  H      -4.484067     -7.978320      3.086936
  H      -3.108536     -3.713370      1.101253
  H      -4.605022     -4.567378      1.496069
  H      -1.738771     -5.201753      2.432120
  H      -2.765813     -6.173959      1.335739
  C      -4.148674     -2.158225      2.950353
  C      -4.528092     -1.610288      1.679384
  C      -4.944367     -0.310908      1.532573
  Cl     -5.409871      0.189146     -0.057659
  C      -4.968566      0.614501      2.630548
  C      -5.500771      1.979271      2.563508
  O      -6.258717      2.418724      1.699224
  C      -5.079676      3.028177      3.613500
  O      -4.072156      3.011326      4.289680
  C      -4.549084      0.111408      3.856827
  C      -4.179750     -1.232213      4.077307
  C      -3.957443     -1.561212      5.438541
  O      -3.795338     -2.701007      5.965352
  C      -6.571835     -4.136981      3.935210
  C      -6.702291     -2.987149      4.769077
  C      -7.577825     -1.960000      4.503739
  Cl     -7.595439     -0.628510      5.620911
  C      -8.411258     -1.977684      3.350809
  C      -9.294187     -0.886829      2.931700
  O      -9.734796      0.020208      3.639330
  C      -9.665070     -0.744222      1.443200
  O      -8.939099     -1.032235      0.514216
  C      -8.359519     -3.145433      2.582475
  C      -7.506798     -4.226500      2.836588
  C      -7.551885     -5.302972      1.835575
  O      -8.441789     -5.441149      1.001269
  C      -1.940921     -6.061721      7.279741
  C      -0.655944     -6.473488      7.759071
  C      -0.330592     -6.428010      9.094451
  Cl      1.289212     -6.881908      9.521083
  C      -1.249531     -5.970614     10.097594
  C      -0.991825     -6.000840     11.540399
  O      -0.142013     -6.685800     12.110256
  C      -1.786575     -5.080256     12.490397
  O      -2.359578     -4.053377     12.192158
  C      -2.492053     -5.537860      9.632757
  C      -2.858410     -5.557269      8.278727
  C      -4.172550     -5.139451      7.947698
  O      -4.651509     -5.027105      6.786190
  H      -4.554583     -2.249322      0.800916
  H      -5.777452      3.900992      3.587347
  H      -4.559989      0.772416      4.721889
  H      -3.973383     -0.715658      6.146619
  H      -6.114475     -2.963306      5.682135
  H     -10.602036     -0.148737      1.315212
  H      -8.996624     -3.233699      1.702455
  H      -6.699643     -6.013855      1.825728
  H       0.109529     -6.795488      7.056848
  H      -1.679150     -5.428699     13.547196
  H      -3.228852     -5.178022     10.350465
  H      -4.852395     -4.906268      8.788421
  N      -1.879046     -3.940043      4.609648
  H      -1.420995     -3.182710      4.091785
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670589-mgnt/orca E -7698.219881094396
  N      -3.814193     -3.417026      3.099216
  C      -3.645601     -4.257520      1.914078
  C      -2.790548     -5.484686      2.217009
  N      -3.293732     -6.227760      3.411787
  C      -4.615598     -6.871118      3.096272
  C      -5.649838     -6.425704      4.119793
  N      -5.582590     -4.989560      4.309584
  Mo     -3.513050     -4.542792      4.935702
  N      -2.321107     -6.130050      6.004608
  C      -1.441909     -6.744602      5.026327
  C      -2.312745     -7.259185      3.893858
  H      -0.881059     -7.598005      5.438165
  H      -0.714094     -5.994775      4.660371
  H      -2.902336     -8.099419      4.279846
  H      -1.708972     -7.623010      3.047622
  H      -6.657493     -6.768052      3.836498
  H      -5.418576     -6.911618      5.087157
  H      -4.913462     -6.568486      2.084943
  H      -4.502200     -7.963569      3.090104
  H      -3.139599     -3.703324      1.106915
  H      -4.632382     -4.555930      1.517188
  H      -1.757632     -5.184821      2.433217
  H      -2.789119     -6.155958      1.340950
  C      -4.167600     -2.144631      2.958677
  C      -4.543363     -1.597758      1.686221
  C      -4.952272     -0.296592      1.534631
  Cl     -5.403195      0.203365     -0.059510
  C      -4.980267      0.630727      2.631889
  C      -5.503943      1.998778      2.559820
  O      -6.234968      2.450113      1.678729
  C      -5.095881      3.041905      3.620757
  O      -4.087639      3.029159      4.296216
  C      -4.570570      0.126605      3.860905
  C      -4.202635     -1.216947      4.083264
  C      -3.989150     -1.547479      5.444555
  O      -3.824583     -2.686960      5.971095
  C      -6.571442     -4.133325      3.951445
  C      -6.695555     -2.962630      4.757124
  C      -7.556429     -1.931647      4.462074
  Cl     -7.560841     -0.571355      5.544389
  C      -8.385874     -1.968843      3.306006
  C      -9.258129     -0.880815      2.857674
  O      -9.679591      0.056020      3.537470
  C      -9.633159     -0.779855      1.366880
  O      -8.924068     -1.123833      0.443692
  C      -8.343730     -3.156575      2.568607
  C      -7.504878     -4.241362      2.853994
  C      -7.568700     -5.349615      1.888525
  O      -8.436744     -5.474161      1.028972
  C      -1.938384     -6.062126      7.282214
  C      -0.648525     -6.470742      7.749448
  C      -0.315452     -6.439003      9.083770
  Cl      1.307679     -6.890537      9.496435
  C      -1.231730     -5.997781     10.096747
  C      -0.967189     -6.047434     11.538347
  O      -0.105252     -6.728825     12.093628
  C      -1.760825     -5.143025     12.505012
  O      -2.312665     -4.098819     12.227530
  C      -2.476929     -5.561495      9.642785
  C      -2.849441     -5.565932      8.290229
  C      -4.162553     -5.136344      7.970197
  O      -4.643892     -4.999652      6.812889
  H      -4.567206     -2.236828      0.807379
  H      -5.806076      3.905102      3.607322
  H      -4.585223      0.787025      4.726544
  H      -4.018945     -0.703374      6.154016
  H      -6.109998     -2.922364      5.671064
  H     -10.573666     -0.193361      1.222328
  H      -8.980048     -3.262117      1.689857
  H      -6.732717     -6.080291      1.907116
  H       0.114801     -6.780836      7.039492
  H      -1.654308     -5.510596     13.555526
  H      -3.211166     -5.210563     10.367469
  H      -4.837365     -4.912412      8.817640
  N      -1.881685     -3.920021      4.621783
  H      -1.399296     -3.174403      4.109838
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670589-mgnt/orca E -7698.220221378056
  N      -3.819877     -3.405229      3.095109
  C      -3.656770     -4.251154      1.913510
  C      -2.795761     -5.473349      2.217782
  N      -3.295812     -6.217157      3.413031
  C      -4.618582     -6.857447      3.098085
  C      -5.641834     -6.420693      4.134798
  N      -5.580491     -4.985006      4.326559
  Mo     -3.503496     -4.529235      4.939417
  N      -2.330606     -6.121983      6.005847
  C      -1.450545     -6.738410      5.029253
  C      -2.315510     -7.250115      3.890133
  H      -0.898881     -7.596392      5.444575
  H      -0.713089     -5.995038      4.668539
  H      -2.901230     -8.096786      4.267508
  H      -1.706989     -7.604748      3.043320
  H      -6.651096     -6.769508      3.865552
  H      -5.394434     -6.907422      5.097808
  H      -4.924679     -6.544597      2.092165
  H      -4.506514     -7.949764      3.079996
  H      -3.155081     -3.701518      1.100052
  H      -4.644260     -4.553968      1.521357
  H      -1.763909     -5.167867      2.431149
  H      -2.791262     -6.145282      1.342049
  C      -4.167675     -2.133485      2.948469
  C      -4.534963     -1.588372      1.673281
  C      -4.921876     -0.281244      1.513175
  Cl     -5.365334      0.215091     -0.083408
  C      -4.937484      0.651888      2.606622
  C      -5.436817      2.028328      2.524598
  O      -6.140176      2.494094      1.628431
  C      -5.036230      3.063359      3.595963
  O      -4.020283      3.054820      4.260352
  C      -4.540851      0.146533      3.839409
  C      -4.192680     -1.200816      4.068501
  C      -3.994741     -1.532617      5.431445
  O      -3.845095     -2.672877      5.961260
  C      -6.575758     -4.139155      3.962228
  C      -6.739657     -2.983770      4.782855
  C      -7.617560     -1.966384      4.491266
  Cl     -7.676892     -0.630422      5.601679
  C      -8.424587     -2.001025      3.318999
  C      -9.312426     -0.923297      2.875931
  O      -9.748619      0.001476      3.562998
  C      -9.663815     -0.801263      1.380980
  O      -8.936256     -1.121176      0.463192
  C      -8.348709     -3.178880      2.568851
  C      -7.496317     -4.253840      2.854636
  C      -7.539750     -5.358085      1.882200
  O      -8.404938     -5.493223      1.020935
  C      -1.942407     -6.054662      7.283352
  C      -0.650216     -6.459678      7.744866
  C      -0.313980     -6.435739      9.079360
  Cl      1.310038     -6.884793      9.485546
  C      -1.231136     -6.005529     10.096025
  C      -0.963662     -6.068045     11.536863
  O      -0.093138     -6.745143     12.083648
  C      -1.763181     -5.180131     12.514136
  O      -2.304754     -4.126737     12.250939
  C      -2.477699     -5.568476      9.647107
  C      -2.851543     -5.563567      8.295041
  C      -4.162634     -5.124917      7.977492
  O      -4.637459     -4.968840      6.820827
  H      -4.567151     -2.231425      0.797261
  H      -5.746608      3.926431      3.587458
  H      -4.549522      0.809339      4.703343
  H      -4.031447     -0.687461      6.139472
  H      -6.176057     -2.949418      5.710522
  H     -10.618409     -0.239692      1.229223
  H      -8.971816     -3.287906      1.681313
  H      -6.718239     -6.104070      1.929411
  H       0.112842     -6.762323      7.031486
  H      -1.681078     -5.574669     13.557084
  H      -3.211974     -5.223076     10.374405
  H      -4.836403     -4.906058      8.827329
  N      -1.881734     -3.896607      4.622451
  H      -1.381531     -3.161232      4.113507
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670589-mgnt/orca E -7698.220462176345
  N      -3.816407     -3.404415      3.084794
  C      -3.649409     -4.253402      1.906230
  C      -2.783903     -5.471562      2.214535
  N      -3.282665     -6.214906      3.410718
  C      -4.603963     -6.858272      3.096262
  C      -5.626146     -6.425218      4.136766
  N      -5.571130     -4.988221      4.326111
  Mo     -3.491283     -4.524977      4.932568
  N      -2.332270     -6.118723      6.006379
  C      -1.445008     -6.730971      5.033380
  C      -2.301661     -7.245058      3.889050
  H      -0.895743     -7.589493      5.451714
  H      -0.704273     -5.988632      4.677717
  H      -2.884379     -8.095316      4.263121
  H      -1.688571     -7.595963      3.044156
  H      -6.634673     -6.780630      3.874754
  H      -5.370342     -6.908080      5.099382
  H      -4.912538     -6.543969      2.092148
  H      -4.488193     -7.950210      3.074197
  H      -3.148176     -3.704840      1.091701
  H      -4.634608     -4.560447      1.512023
  H      -1.754204     -5.159903      2.429124
  H      -2.773058     -6.145185      1.340176
  C      -4.168590     -2.134233      2.934867
  C      -4.538958     -1.593057      1.659043
  C      -4.922103     -0.284906      1.494816
  Cl     -5.364394      0.206316     -0.103124
  C      -4.934165      0.651089      2.586018
  C      -5.424207      2.030012      2.499570
  O      -6.113960      2.502934      1.596450
  C      -5.038888      3.058317      3.582142
  O      -4.028089      3.048481      4.254523
  C      -4.540983      0.147338      3.820553
  C      -4.195122     -1.199545      4.052951
  C      -3.999879     -1.530620      5.416257
  O      -3.852545     -2.670286      5.947337
  C      -6.570744     -4.145095      3.964713
  C      -6.722157     -2.988221      4.785761
  C      -7.593996     -1.963673      4.501871
  Cl     -7.629103     -0.627031      5.612199
  C      -8.411474     -1.993209      3.336483
  C      -9.295293     -0.909718      2.900126
  O      -9.723680      0.016052      3.590829
  C      -9.687075     -0.804904      1.414254
  O      -8.982127     -1.131103      0.481296
  C      -8.350454     -3.172284      2.587572
  C      -7.502592     -4.253468      2.863876
  C      -7.573777     -5.356133      1.891043
  O      -8.448333     -5.473380      1.036679
  C      -1.945697     -6.050200      7.284994
  C      -0.654083     -6.453268      7.747943
  C      -0.320100     -6.431500      9.083688
  Cl      1.304588     -6.875674      9.489685
  C      -1.240926     -6.006006     10.098555
  C      -0.977193     -6.069878     11.539725
  O      -0.111663     -6.750154     12.090479
  C      -1.801636     -5.206659     12.517608
  O      -2.329318     -4.143902     12.264251
  C      -2.487503     -5.570667      9.647886
  C      -2.857819     -5.562444      8.295330
  C      -4.167711     -5.122125      7.972825
  O      -4.632441     -4.958381      6.814050
  H      -4.574607     -2.239128      0.785534
  H      -5.768440      3.904940      3.597829
  H      -4.548896      0.811730      4.683413
  H      -4.039097     -0.684604      6.123207
  H      -6.147269     -2.955314      5.706621
  H     -10.644377     -0.243635      1.280716
  H      -8.982450     -3.277779      1.705862
  H      -6.766807     -6.116190      1.928404
  H       0.110845     -6.753344      7.035564
  H      -1.722239     -5.608748     13.557712
  H      -3.224355     -5.227841     10.374036
  H      -4.845744     -4.907234      8.820329
  N      -1.873349     -3.883464      4.619195
  H      -1.367515     -3.151243      4.111360
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670589-mgnt/orca E -7698.220281033910
  N      -3.824500     -3.401003      3.081917
  C      -3.656514     -4.251268      1.905378
  C      -2.784764     -5.466049      2.213727
  N      -3.275445     -6.210052      3.413299
  C      -4.596127     -6.859807      3.104564
  C      -5.615410     -6.431933      4.152050
  N      -5.567695     -4.992357      4.335503
  Mo     -3.484430     -4.519614      4.929746
  N      -2.334833     -6.115365      6.008009
  C      -1.441350     -6.720296      5.035109
  C      -2.292243     -7.236559      3.889766
  H      -0.892407     -7.579426      5.454163
  H      -0.698793     -5.978709      4.682813
  H      -2.871171     -8.088950      4.265345
  H      -1.679356     -7.586342      3.044495
  H      -6.623101     -6.795035      3.899166
  H      -5.348808     -6.908644      5.114564
  H      -4.912388     -6.544163      2.103976
  H      -4.472756     -7.951009      3.076794
  H      -3.157619     -3.702107      1.089702
  H      -4.640122     -4.561595      1.510207
  H      -1.756789     -5.147325      2.425922
  H      -2.770325     -6.141140      1.340579
  C      -4.183596     -2.132102      2.935129
  C      -4.568076     -1.592784      1.662938
  C      -4.948417     -0.283014      1.500280
  Cl     -5.400031      0.205607     -0.095353
  C      -4.948079      0.653373      2.591161
  C      -5.425360      2.036070      2.506344
  O      -6.101383      2.521771      1.599108
  C      -5.047968      3.054477      3.599870
  O      -4.012198      3.067006      4.233470
  C      -4.550974      0.147917      3.824086
  C      -4.205857     -1.198760      4.054883
  C      -4.002181     -1.530534      5.417051
  O      -3.855461     -2.670005      5.947871
  C      -6.568890     -4.152358      3.968253
  C      -6.697177     -2.980459      4.771825
  C      -7.553546     -1.945413      4.479310
  Cl     -7.546507     -0.589016      5.565768
  C      -8.384676     -1.982423      3.323360
  C      -9.258377     -0.894777      2.878843
  O      -9.657755      0.054239      3.555546
  C      -9.692025     -0.824531      1.402927
  O      -9.020026     -1.186977      0.459067
  C      -8.346568     -3.173414      2.592501
  C      -7.509978     -4.262146      2.873691
  C      -7.609976     -5.373232      1.913069
  O      -8.484451     -5.472912      1.056461
  C      -1.946913     -6.048116      7.286724
  C      -0.654703     -6.450629      7.746552
  C      -0.318785     -6.431589      9.082660
  Cl      1.308000     -6.872330      9.482108
  C      -1.240027     -6.012661     10.099014
  C      -0.976071     -6.078114     11.539268
  O      -0.096432     -6.740435     12.089877
  C      -1.807203     -5.222999     12.517478
  O      -2.367221     -4.178492     12.256935
  C      -2.488603     -5.579326      9.651049
  C      -2.859842     -5.566650      8.299604
  C      -4.170801     -5.127992      7.975457
  O      -4.627094     -4.956585      6.815409
  H      -4.614157     -2.241095      0.791768
  H      -5.764522      3.911897      3.603230
  H      -4.552012      0.812296      4.687187
  H      -4.033848     -0.683683      6.123504
  H      -6.107376     -2.938193      5.682878
  H     -10.651356     -0.264427      1.280982
  H      -8.987152     -3.282696      1.717319
  H      -6.810861     -6.140184      1.941415
  H       0.109410     -6.748662      7.032424
  H      -1.780602     -5.656185     13.547651
  H      -3.225977     -5.240534     10.379026
  H      -4.853111     -4.922033      8.821770
  N      -1.870729     -3.867899      4.616686
  H      -1.356625     -3.140971      4.109679
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670589-mgnt/orca E -7698.220748401978
  N      -3.834018     -3.395932      3.087258
  C      -3.669600     -4.244491      1.909726
  C      -2.798340     -5.460824      2.215120
  N      -3.285786     -6.204863      3.416176
  C      -4.607782     -6.854322      3.109197
  C      -5.624437     -6.428477      4.159287
  N      -5.576254     -4.988661      4.341773
  Mo     -3.492599     -4.515226      4.932902
  N      -2.340554     -6.113195      6.007806
  C      -1.449502     -6.719047      5.032586
  C      -2.303510     -7.232919      3.890387
  H      -0.901203     -7.579376      5.450115
  H      -0.706323     -5.978849      4.679143
  H      -2.883954     -8.082942      4.269114
  H      -1.694631     -7.585790      3.043488
  H      -6.632527     -6.790781      3.906488
  H      -5.356976     -6.905132      5.121519
  H      -4.927682     -6.535901      2.110392
  H      -4.483444     -7.945341      3.078195
  H      -3.171270     -3.694510      1.094119
  H      -4.654401     -4.552619      1.515536
  H      -1.769432     -5.143305      2.424819
  H      -2.787235     -6.135677      1.341782
  C      -4.187869     -2.125219      2.944972
  C      -4.573735     -1.582122      1.674947
  C      -4.945559     -0.269591      1.515439
  Cl     -5.402135      0.223130     -0.077659
  C      -4.934934      0.665086      2.607604
  C      -5.401287      2.051530      2.526553
  O      -6.061941      2.548906      1.614270
  C      -5.006150      3.067498      3.615987
  O      -3.976369      3.059011      4.259733
  C      -4.537200      0.155317      3.838761
  C      -4.200240     -1.193851      4.067206
  C      -3.992910     -1.527190      5.428967
  O      -3.852030     -2.667656      5.959585
  C      -6.576057     -4.151985      3.964646
  C      -6.718507     -2.977245      4.761630
  C      -7.581915     -1.951151      4.457672
  Cl     -7.597057     -0.590901      5.539304
  C      -8.405110     -2.001403      3.296446
  C      -9.287984     -0.924667      2.844107
  O      -9.685295      0.031673      3.512035
  C      -9.704426     -0.854594      1.363219
  O      -9.011157     -1.194395      0.426151
  C      -8.350892     -3.195472      2.571057
  C      -7.507112     -4.275388      2.864441
  C      -7.584009     -5.393683      1.910107
  O      -8.452124     -5.514177      1.049707
  C      -1.950294     -6.048700      7.285924
  C      -0.657411     -6.453146      7.742428
  C      -0.318505     -6.435209      9.077774
  Cl      1.308327     -6.880364      9.473401
  C      -1.236500     -6.016657     10.096907
  C      -0.967809     -6.084049     11.536143
  O      -0.078202     -6.738124     12.081137
  C      -1.785181     -5.219645     12.517745
  O      -2.309897     -4.154836     12.265264
  C      -2.486658     -5.583339      9.652396
  C      -2.861159     -5.569087      8.302050
  C      -4.173298     -5.130978      7.981010
  O      -4.631479     -4.958710      6.821848
  H      -4.627660     -2.229975      0.803787
  H      -5.728049      3.919975      3.644938
  H      -4.530483      0.819115      4.702307
  H      -4.014346     -0.679940      6.135335
  H      -6.138248     -2.927289      5.678164
  H     -10.656187     -0.283897      1.231591
  H      -8.984241     -3.315001      1.692083
  H      -6.776290     -6.152442      1.954735
  H       0.104618     -6.751810      7.026346
  H      -1.719503     -5.629098     13.555762
  H      -3.222342     -5.245915     10.382510
  H      -4.854979     -4.927866      8.828534
  N      -1.879490     -3.865522      4.617417
  H      -1.360361     -3.142204      4.110562
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670589-mgnt/orca E -7698.220841694410
  N      -3.830270     -3.393079      3.085642
  C      -3.667826     -4.241356      1.907519
  C      -2.797280     -5.457472      2.211509
  N      -3.285716     -6.199057      3.413926
  C      -4.608851     -6.844415      3.107037
  C      -5.621507     -6.420008      4.158694
  N      -5.571381     -4.981502      4.343113
  Mo     -3.485112     -4.508517      4.930374
  N      -2.339748     -6.110022      6.006482
  C      -1.449012     -6.717588      5.032039
  C      -2.303953     -7.228808      3.887493
  H      -0.901739     -7.578839      5.448219
  H      -0.705434     -5.976796      4.680881
  H      -2.886288     -8.078588      4.263655
  H      -1.694242     -7.581058      3.040947
  H      -6.630829     -6.780344      3.907426
  H      -5.351891     -6.897386      5.119743
  H      -4.929309     -6.521207      2.109691
  H      -4.487008     -7.935401      3.072281
  H      -3.171867     -3.690093      1.091302
  H      -4.653508     -4.550215      1.515703
  H      -1.767760     -5.140878      2.420364
  H      -2.787979     -6.133157      1.339041
  C      -4.179315     -2.121417      2.941508
  C      -4.563133     -1.579782      1.670244
  C      -4.930371     -0.266483      1.508108
  Cl     -5.394870      0.222241     -0.084199
  C      -4.915322      0.670872      2.597664
  C      -5.373994      2.059520      2.513684
  O      -6.029954      2.560549      1.600032
  C      -4.995038      3.070529      3.612954
  O      -3.964761      3.070458      4.256038
  C      -4.520865      0.161980      3.830320
  C      -4.188854     -1.187970      4.061607
  C      -3.983006     -1.520113      5.423739
  O      -3.844768     -2.660961      5.954638
  C      -6.571682     -4.146581      3.965766
  C      -6.718261     -2.971718      4.762336
  C      -7.590361     -1.952324      4.460459
  Cl     -7.618432     -0.594154      5.544378
  C      -8.414688     -2.008142      3.300438
  C      -9.304868     -0.937432      2.849224
  O      -9.711973      0.013841      3.518574
  C      -9.730501     -0.872401      1.370917
  O      -9.037483     -1.200513      0.429551
  C      -8.356381     -3.203202      2.576933
  C      -7.507306     -4.278610      2.871057
  C      -7.585250     -5.404254      1.925591
  O      -8.456997     -5.534231      1.070381
  C      -1.949835     -6.046353      7.285485
  C      -0.657186     -6.451171      7.742826
  C      -0.319090     -6.434780      9.078299
  Cl      1.306980     -6.883360      9.474862
  C      -1.236629     -6.016392     10.097317
  C      -0.968960     -6.083735     11.536618
  O      -0.089290     -6.748830     12.084328
  C      -1.805451     -5.242277     12.521697
  O      -2.326525     -4.172831     12.281677
  C      -2.486607     -5.582626      9.652266
  C      -2.860159     -5.566385      8.301925
  C      -4.170524     -5.122205      7.980953
  O      -4.627097     -4.946981      6.822292
  H      -4.621889     -2.230086      0.801202
  H      -5.725826      3.915031      3.646289
  H      -4.512182      0.827696      4.692149
  H      -4.001040     -0.672521      6.129727
  H      -6.138292     -2.919212      5.678865
  H     -10.697541     -0.326523      1.245479
  H      -8.993058     -3.328476      1.701264
  H      -6.782018     -6.167678      1.981170
  H       0.105634     -6.749145      7.027666
  H      -1.749746     -5.667877     13.553615
  H      -3.222013     -5.244957     10.382303
  H      -4.851689     -4.916131      8.828275
  N      -1.871723     -3.864468      4.613881
  H      -1.352398     -3.143074      4.104459
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670589-mgnt/orca E -7698.220916274884
  N      -3.831252     -3.390615      3.083084
  C      -3.669902     -4.238456      1.904535
  C      -2.798032     -5.453595      2.206988
  N      -3.284101     -6.193124      3.412180
  C      -4.607300     -6.839026      3.108055
  C      -5.615533     -6.418249      4.163755
  N      -5.568181     -4.979517      4.345554
  Mo     -3.479067     -4.501368      4.926532
  N      -2.342212     -6.106501      6.005284
  C      -1.448130     -6.712423      5.032418
  C      -2.300944     -7.222310      3.885042
  H      -0.900881     -7.573817      5.447974
  H      -0.704711     -5.969845      4.684825
  H      -2.883322     -8.073117      4.258853
  H      -1.689755     -7.572865      3.038902
  H      -6.625118     -6.781704      3.918728
  H      -5.338663     -6.892123      5.124277
  H      -4.931634     -6.511858      2.113232
  H      -4.483615     -7.929601      3.068521
  H      -3.176880     -3.685326      1.087807
  H      -4.655963     -4.548834      1.514520
  H      -1.768261     -5.136112      2.413687
  H      -2.790221     -6.130694      1.335799
  C      -4.177435     -2.118042      2.939196
  C      -4.563709     -1.577201      1.668316
  C      -4.925558     -0.262563      1.505138
  Cl     -5.400759      0.222891     -0.085243
  C      -4.901671      0.676860      2.592568
  C      -5.346487      2.069583      2.507670
  O      -5.976357      2.584899      1.583558
  C      -4.974594      3.073885      3.614730
  O      -3.947694      3.069371      4.263616
  C      -4.509046      0.167241      3.825707
  C      -4.182828     -1.183730      4.058495
  C      -3.976061     -1.515094      5.420688
  O      -3.841345     -2.656458      5.951749
  C      -6.570043     -4.147929      3.965630
  C      -6.714096     -2.969383      4.758029
  C      -7.589817     -1.952984      4.457068
  Cl     -7.617967     -0.592746      5.538322
  C      -8.419098     -2.014334      3.300837
  C      -9.313460     -0.948088      2.849031
  O      -9.716486      0.008440      3.513647
  C      -9.755501     -0.894941      1.375479
  O      -9.067284     -1.216597      0.428347
  C      -8.361636     -3.211543      2.581083
  C      -7.510618     -4.285329      2.875110
  C      -7.594141     -5.414264      1.933932
  O      -8.469599     -5.545070      1.082657
  C      -1.953100     -6.044094      7.285350
  C      -0.660262     -6.448174      7.742805
  C      -0.322821     -6.434288      9.078567
  Cl      1.303486     -6.884065      9.474532
  C      -1.240535     -6.019360     10.098088
  C      -0.974171     -6.087808     11.537294
  O      -0.083388     -6.738298     12.084791
  C      -1.814250     -5.251634     12.523203
  O      -2.339920     -4.184029     12.284238
  C      -2.490887     -5.585679      9.652887
  C      -2.863574     -5.566673      8.302826
  C      -4.172973     -5.118390      7.981477
  O      -4.625721     -4.937956      6.823074
  H      -4.630849     -2.229981      0.801726
  H      -5.721722      3.902378      3.673638
  H      -4.495269      0.834564      4.686187
  H      -3.988996     -0.667202      6.126387
  H      -6.130729     -2.913331      5.672121
  H     -10.733395     -0.366883      1.257921
  H      -9.001688     -3.340355      1.708272
  H      -6.796851     -6.183243      1.993237
  H       0.103595     -6.744244      7.028094
  H      -1.781788     -5.692387     13.549634
  H      -3.226569     -5.249510     10.383311
  H      -4.855301     -4.913066      8.828230
  N      -1.865986     -3.859566      4.609683
  H      -1.340465     -3.143953      4.098427
