76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7697.891619802187
  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__5670590-Gkkx/orca E -7697.922909655280
  N      -3.623531     -3.667916      3.262448
  C      -3.332767     -4.349778      1.995469
  C      -2.676483     -5.697316      2.303007
  N      -3.452904     -6.407744      3.364629
  C      -4.698379     -6.995209      2.779892
  C      -5.872625     -6.600107      3.678664
  N      -5.678934     -5.217330      4.101739
  Mo     -3.849684     -4.841147      4.867720
  N      -2.443985     -6.000498      5.774856
  C      -1.666333     -6.927226      4.964438
  C      -2.638707     -7.507398      3.954146
  H      -1.265045     -7.739948      5.583264
  H      -0.820800     -6.416118      4.474589
  H      -3.320734     -8.176682      4.494263
  H      -2.124198     -8.074569      3.165601
  H      -6.832865     -6.748282      3.171080
  H      -5.874772     -7.224569      4.588182
  H      -4.847292     -6.601929      1.768721
  H      -4.613463     -8.085398      2.699353
  H      -2.647152     -3.745793      1.385955
  H      -4.263335     -4.489157      1.421297
  H      -1.659778     -5.521065      2.670761
  H      -2.617526     -6.313965      1.394756
  C      -4.062262     -2.382400      3.207133
  C      -4.424475     -1.765865      1.985318
  C      -4.867280     -0.462133      1.914444
  Cl     -5.336900      0.129021      0.367446
  C      -4.901121      0.376178      3.075957
  C      -5.393005      1.769799      3.050112
  O      -6.192456      2.209995      2.234196
  C      -4.869812      2.760501      4.095501
  O      -3.931113      2.583105      4.837642
  C      -4.513172     -0.202154      4.275069
  C      -4.154377     -1.559376      4.398694
  C      -3.987640     -2.049492      5.719285
  O      -3.951277     -3.284904      6.015469
  C      -6.598000     -4.235143      3.824548
  C      -6.790223     -3.232834      4.805115
  C      -7.607104     -2.135261      4.614561
  Cl     -7.676080     -0.978630      5.891949
  C      -8.334721     -1.972422      3.403328
  C      -9.161118     -0.790846      3.096524
  O      -9.551467      0.034472      3.914312
  C      -9.514701     -0.500679      1.636151
  O      -8.843013     -0.813911      0.679860
  C      -8.240925     -3.026898      2.486192
  C      -7.403337     -4.128960      2.647101
  C      -7.349284     -5.043039      1.485958
  O      -8.261506     -5.208994      0.699597
  C      -2.061052     -5.816101      7.061999
  C      -0.736287     -6.041434      7.493482
  C      -0.347916     -5.800224      8.798664
  Cl      1.319080     -6.014274      9.165616
  C      -1.279109     -5.344741      9.786993
  C      -0.889273     -5.040364     11.181109
  O       0.080989     -5.510642     11.759479
  C      -1.723934     -4.017065     11.957494
  O      -2.516583     -3.242241     11.471876
  C      -2.607609     -5.217124      9.387667
  C      -3.019387     -5.440349      8.068658
  C      -4.404285     -5.505342      7.746666
  O      -4.842021     -5.590584      6.572582
  H      -4.397262     -2.319270      1.053356
  H      -5.434343      3.719555      4.059741
  H      -4.548400      0.386237      5.185950
  H      -3.959134     -1.331103      6.546698
  H      -6.332772     -3.368719      5.779972
  H     -10.420659      0.140320      1.547369
  H      -8.823257     -2.992987      1.570424
  H      -6.374772     -5.550457      1.314908
  H       0.026216     -6.356594      6.788216
  H      -1.467061     -4.014992     13.040389
  H      -3.364270     -4.951277     10.119542
  H      -5.124163     -5.551819      8.578966
  N      -1.973505     -3.900913      4.820140
  H      -1.062666     -3.428914      4.787667
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7697.946918822196
  N      -3.618332     -3.640474      3.223927
  C      -3.330775     -4.355119      1.969320
  C      -2.663265     -5.699933      2.290032
  N      -3.427252     -6.419307      3.367322
  C      -4.684470     -7.009641      2.793759
  C      -5.856683     -6.605027      3.691002
  N      -5.671318     -5.207467      4.102862
  Mo     -3.823039     -4.827261      4.867663
  N      -2.424192     -6.029892      5.801552
  C      -1.653904     -6.955938      4.983447
  C      -2.614294     -7.522204      3.965584
  H      -1.261280     -7.775791      5.601018
  H      -0.799534     -6.440589      4.504118
  H      -3.304038     -8.187969      4.502013
  H      -2.104041     -8.092340      3.173829
  H      -6.819164     -6.760962      3.186022
  H      -5.857555     -7.224905      4.604768
  H      -4.835389     -6.622281      1.779104
  H      -4.595082     -8.101962      2.720794
  H      -2.651141     -3.757436      1.343907
  H      -4.264631     -4.510253      1.401235
  H      -1.644379     -5.518265      2.651540
  H      -2.611649     -6.325960      1.385410
  C      -4.062144     -2.357202      3.179423
  C      -4.425305     -1.744194      1.953818
  C      -4.878276     -0.440148      1.886407
  Cl     -5.344834      0.141261      0.333863
  C      -4.923453      0.397466      3.050858
  C      -5.428812      1.791551      3.040209
  O      -6.233140      2.236665      2.229582
  C      -4.917928      2.795487      4.092444
  O      -3.971294      2.630111      4.835818
  C      -4.533896     -0.181797      4.252005
  C      -4.163916     -1.538748      4.379266
  C      -4.007495     -2.011710      5.712417
  O      -3.958640     -3.245472      6.045075
  C      -6.604598     -4.219810      3.817893
  C      -6.795480     -3.219098      4.799399
  C      -7.618167     -2.119696      4.606646
  Cl     -7.677897     -0.967621      5.891760
  C      -8.347064     -1.958764      3.395816
  C      -9.182570     -0.777632      3.078402
  O      -9.581609      0.051381      3.889468
  C      -9.538851     -0.475250      1.611708
  O      -8.856285     -0.779668      0.653459
  C      -8.250286     -3.014858      2.477058
  C      -7.408104     -4.119233      2.638659
  C      -7.344174     -5.039692      1.479633
  O      -8.256861     -5.209170      0.685514
  C      -2.046519     -5.850125      7.091002
  C      -0.724306     -6.103821      7.525844
  C      -0.337396     -5.865222      8.834674
  Cl      1.325743     -6.114103      9.199279
  C      -1.261353     -5.386296      9.825574
  C      -0.878156     -5.088308     11.228012
  O       0.076705     -5.578522     11.818739
  C      -1.689331     -4.040623     12.014671
  O      -2.461060     -3.237162     11.529172
  C      -2.584594     -5.228852      9.422184
  C      -3.000118     -5.446631      8.098210
  C      -4.378515     -5.481466      7.781542
  O      -4.824872     -5.565099      6.595979
  H      -4.389951     -2.303384      1.020333
  H      -5.499044      3.749289      4.055527
  H      -4.578794      0.408698      5.166244
  H      -3.993140     -1.278972      6.529885
  H      -6.330969     -3.353677      5.774145
  H     -10.448153      0.168046      1.526553
  H      -8.833012     -2.981139      1.557206
  H      -6.364930     -5.548540      1.314133
  H       0.034894     -6.437092      6.819257
  H      -1.430414     -4.051687     13.101161
  H      -3.339901     -4.943476     10.154341
  H      -5.103916     -5.514017      8.611808
  N      -2.011078     -3.914425      4.727039
  H      -1.122431     -3.408010      4.622572
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7697.966526833682
  N      -3.616218     -3.613828      3.191975
  C      -3.336866     -4.355687      1.950844
  C      -2.662282     -5.697866      2.281988
  N      -3.412683     -6.421999      3.372579
  C      -4.680753     -7.008530      2.809463
  C      -5.847490     -6.595157      3.706342
  N      -5.668180     -5.190032      4.109473
  Mo     -3.800935     -4.811293      4.874058
  N      -2.407022     -6.056067      5.825943
  C      -1.646315     -6.978341      4.996068
  C      -2.602285     -7.528903      3.972523
  H      -1.259189     -7.806119      5.607790
  H      -0.786521     -6.460563      4.523860
  H      -3.298855     -8.191594      4.504651
  H      -2.099185     -8.099449      3.175672
  H      -6.811852     -6.753992      3.203879
  H      -5.848402     -7.211984      4.622671
  H      -4.833478     -6.623570      1.793434
  H      -4.590637     -8.101604      2.740381
  H      -2.662647     -3.767018      1.309713
  H      -4.274714     -4.521608      1.391464
  H      -1.640376     -5.515021      2.634965
  H      -2.621535     -6.330756      1.380806
  C      -4.058730     -2.334563      3.160854
  C      -4.423108     -1.721354      1.934337
  C      -4.881191     -0.417633      1.873082
  Cl     -5.347150      0.164904      0.320579
  C      -4.930808      0.415128      3.040556
  C      -5.443575      1.807630      3.045176
  O      -6.253400      2.258464      2.242886
  C      -4.936996      2.814496      4.104018
  O      -3.984463      2.653107      4.843017
  C      -4.538780     -0.165955      4.240458
  C      -4.163088     -1.523510      4.369435
  C      -4.016209     -1.978969      5.712217
  O      -3.960881     -3.204349      6.087020
  C      -6.611390     -4.204439      3.816098
  C      -6.813467     -3.207319      4.797091
  C      -7.645553     -2.113073      4.595080
  Cl     -7.718376     -0.961966      5.882833
  C      -8.365626     -1.959730      3.379856
  C      -9.210185     -0.786366      3.047430
  O      -9.627592      0.043340      3.848610
  C      -9.555616     -0.481298      1.573620
  O      -8.855036     -0.776263      0.623520
  C      -8.254325     -3.015209      2.461098
  C      -7.404578     -4.114873      2.631079
  C      -7.316202     -5.041813      1.479061
  O      -8.218225     -5.222646      0.671875
  C      -2.033046     -5.879302      7.112753
  C      -0.713885     -6.158867      7.551027
  C      -0.326721     -5.921678      8.860414
  Cl      1.331960     -6.200571      9.226324
  C      -1.241546     -5.420315      9.850844
  C      -0.862528     -5.127019     11.256403
  O       0.076128     -5.635565     11.858164
  C      -1.652723     -4.057852     12.045316
  O      -2.402704     -3.233740     11.557224
  C      -2.558729     -5.234429      9.445485
  C      -2.979956     -5.448330      8.119056
  C      -4.354137     -5.453605      7.809731
  O      -4.811763     -5.536317      6.620559
  H      -4.383996     -2.283463      1.001074
  H      -5.527977      3.763593      4.071353
  H      -4.588431      0.425239      5.155877
  H      -4.011517     -1.229594      6.515575
  H      -6.351675     -3.338171      5.774048
  H     -10.468572      0.157436      1.481841
  H      -8.829567     -2.984707      1.534712
  H      -6.330389     -5.547200      1.331030
  H       0.039727     -6.509444      6.845173
  H      -1.394819     -4.077904     13.133038
  H      -3.309257     -4.929090     10.176919
  H      -5.082581     -5.469719      8.637796
  N      -2.076451     -3.935921      4.660523
  H      -1.232970     -3.379657      4.478224
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7697.980916995597
  N      -3.617526     -3.598787      3.158284
  C      -3.342868     -4.362549      1.932334
  C      -2.657452     -5.697557      2.275506
  N      -3.393043     -6.423892      3.377180
  C      -4.669535     -7.006365      2.823232
  C      -5.833326     -6.584967      3.717425
  N      -5.662972     -5.175863      4.109899
  Mo     -3.779996     -4.798358      4.879049
  N      -2.390408     -6.079850      5.847038
  C      -1.631924     -6.992864      5.007014
  C      -2.583994     -7.531984      3.976839
  H      -1.246336     -7.827229      5.611273
  H      -0.769622     -6.470869      4.542494
  H      -3.286151     -8.194062      4.502388
  H      -2.084794     -8.100733      3.176350
  H      -6.798046     -6.748262      3.216144
  H      -5.835528     -7.198327      4.636644
  H      -4.821492     -6.624627      1.805998
  H      -4.578568     -8.099554      2.757987
  H      -2.675326     -3.782823      1.275364
  H      -4.283555     -4.540536      1.381568
  H      -1.633313     -5.511189      2.619757
  H      -2.624488     -6.336940      1.378631
  C      -4.059574     -2.323731      3.139156
  C      -4.422248     -1.708574      1.912384
  C      -4.885106     -0.406657      1.855884
  Cl     -5.346720      0.182880      0.305336
  C      -4.942120      0.419379      3.025364
  C      -5.463319      1.807653      3.039030
  O      -6.275811      2.258970      2.240377
  C      -4.962419      2.815887      4.102532
  O      -4.007348      2.659677      4.837477
  C      -4.550132     -0.163006      4.223850
  C      -4.168469     -1.520446      4.355018
  C      -4.030650     -1.957372      5.705932
  O      -3.968260     -3.167651      6.126134
  C      -6.609471     -4.194973      3.811115
  C      -6.812057     -3.201926      4.794933
  C      -7.647757     -2.109903      4.591932
  Cl     -7.723022     -0.958812      5.881295
  C      -8.367234     -1.958068      3.378776
  C      -9.216101     -0.788956      3.046600
  O      -9.639582      0.038063      3.847277
  C      -9.559211     -0.475381      1.571903
  O      -8.852646     -0.758606      0.623991
  C      -8.252597     -3.009270      2.455851
  C      -7.399793     -4.106639      2.624436
  C      -7.301314     -5.031208      1.474000
  O      -8.195745     -5.212180      0.658854
  C      -2.023407     -5.903968      7.130514
  C      -0.709338     -6.205591      7.577918
  C      -0.325528     -5.968239      8.886996
  Cl      1.327028     -6.271692      9.264267
  C      -1.233913     -5.446320      9.871322
  C      -0.860297     -5.158426     11.277880
  O       0.061902     -5.684577     11.889444
  C      -1.631310     -4.069195     12.062859
  O      -2.357022     -3.227696     11.570755
  C      -2.543616     -5.234742      9.459448
  C      -2.965656     -5.446728      8.130969
  C      -4.336770     -5.425575      7.823460
  O      -4.802216     -5.509105      6.635524
  H      -4.377238     -2.272015      0.980450
  H      -5.561580      3.759510      4.071479
  H      -4.605848      0.428034      5.138954
  H      -4.036234     -1.188363      6.491259
  H      -6.346935     -3.332569      5.770354
  H     -10.472695      0.162551      1.483982
  H      -8.825639     -2.975763      1.528161
  H      -6.313918     -5.534614      1.333150
  H       0.040605     -6.572079      6.876830
  H      -1.376998     -4.096032     13.151066
  H      -3.290830     -4.910537     10.186057
  H      -5.069357     -5.424863      8.647308
  N      -2.149698     -3.957053      4.624607
  H      -1.375616     -3.336748      4.369065
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7697.989709210113
  N      -3.635963     -3.591324      3.128464
  C      -3.368885     -4.370569      1.916455
  C      -2.661760     -5.690143      2.270692
  N      -3.374507     -6.416354      3.384952
  C      -4.660930     -6.992998      2.844366
  C      -5.819321     -6.564474      3.739535
  N      -5.657684     -5.154455      4.116588
  Mo     -3.759443     -4.778806      4.889230
  N      -2.379025     -6.098800      5.865441
  C      -1.612855     -6.990932      5.012606
  C      -2.562448     -7.523696      3.976772
  H      -1.220069     -7.831611      5.603389
  H      -0.753910     -6.457159      4.556673
  H      -3.266176     -8.190369      4.493842
  H      -2.064728     -8.086310      3.171632
  H      -6.785025     -6.734589      3.241936
  H      -5.820735     -7.173244      4.662335
  H      -4.814293     -6.614426      1.826576
  H      -4.571251     -8.085978      2.781838
  H      -2.714323     -3.798635      1.239358
  H      -4.313633     -4.564345      1.378789
  H      -1.634922     -5.493925      2.600966
  H      -2.635147     -6.337068      1.379502
  C      -4.071825     -2.317561      3.119553
  C      -4.431092     -1.698386      1.893366
  C      -4.892169     -0.397005      1.839598
  Cl     -5.348992      0.202964      0.292678
  C      -4.950730      0.423798      3.009788
  C      -5.476926      1.808074      3.027230
  O      -6.292766      2.256714      2.231501
  C      -4.973486      2.816824      4.089012
  O      -4.013821      2.664798      4.815295
  C      -4.556795     -0.159219      4.205904
  C      -4.175462     -1.517703      4.339745
  C      -4.038365     -1.935645      5.697028
  O      -3.969671     -3.127392      6.159633
  C      -6.604792     -4.184842      3.811191
  C      -6.813200     -3.190098      4.792544
  C      -7.653941     -2.104606      4.582533
  Cl     -7.739189     -0.944464      5.864154
  C      -8.372380     -1.962099      3.369736
  C      -9.227033     -0.801451      3.035811
  O      -9.657862      0.023119      3.835039
  C      -9.562707     -0.485791      1.560106
  O      -8.848125     -0.756857      0.617245
  C      -8.249761     -3.012739      2.447871
  C      -7.392237     -4.103946      2.621851
  C      -7.280772     -5.030807      1.477473
  O      -8.162700     -5.215485      0.651933
  C      -2.016971     -5.927313      7.146013
  C      -0.709921     -6.253928      7.602526
  C      -0.328127     -6.021312      8.911083
  Cl      1.317156     -6.350992      9.301079
  C      -1.228759     -5.481523      9.889776
  C      -0.858314     -5.209711     11.297386
  O       0.045818     -5.760845     11.913190
  C      -1.606332     -4.103484     12.081026
  O      -2.303783     -3.241165     11.589230
  C      -2.529723     -5.238847      9.470669
  C      -2.951410     -5.443977      8.140582
  C      -4.320740     -5.393005      7.832271
  O      -4.792995     -5.472418      6.648999
  H      -4.385867     -2.263774      0.963950
  H      -5.576638      3.756733      4.059578
  H      -4.611232      0.433002      5.119105
  H      -4.046831     -1.145475      6.461657
  H      -6.345998     -3.313588      5.767098
  H     -10.477104      0.149090      1.471711
  H      -8.818136     -2.981697      1.518161
  H      -6.293296     -5.536829      1.353511
  H       0.035352     -6.634611      6.905907
  H      -1.356860     -4.142528     13.169074
  H      -3.272355     -4.896088     10.191954
  H      -5.055973     -5.374312      8.652732
  N      -2.190520     -3.954410      4.626747
  H      -1.497702     -3.268409      4.317142
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7697.996572378004
  N      -3.665188     -3.592052      3.104223
  C      -3.404143     -4.379451      1.902980
  C      -2.666423     -5.677728      2.266246
  N      -3.353202     -6.404752      3.391710
  C      -4.647939     -6.979558      2.866654
  C      -5.801140     -6.545771      3.764403
  N      -5.648175     -5.135005      4.122162
  Mo     -3.738922     -4.758882      4.898449
  N      -2.373391     -6.112663      5.879178
  C      -1.589775     -6.975323      5.014277
  C      -2.533672     -7.508547      3.972072
  H      -1.182758     -7.820304      5.588897
  H      -0.739255     -6.421741      4.568911
  H      -3.234034     -8.185559      4.479467
  H      -2.032221     -8.060908      3.162774
  H      -6.767919     -6.727317      3.272731
  H      -5.798685     -7.147261      4.692218
  H      -4.804527     -6.606622      1.848171
  H      -4.559022     -8.072295      2.808045
  H      -2.766524     -3.811012      1.206781
  H      -4.351386     -4.593011      1.377675
  H      -1.638589     -5.463568      2.582228
  H      -2.639740     -6.332332      1.380960
  C      -4.092744     -2.318862      3.099774
  C      -4.449443     -1.697222      1.873126
  C      -4.905530     -0.395957      1.817574
  Cl     -5.357486      0.210952      0.272820
  C      -4.962073      0.424534      2.986528
  C      -5.491558      1.805551      3.001832
  O      -6.312209      2.248100      2.208425
  C      -4.981041      2.816560      4.056038
  O      -4.015194      2.669128      4.771923
  C      -4.564303     -0.156035      4.181047
  C      -4.185831     -1.515672      4.319705
  C      -4.041110     -1.915783      5.681122
  O      -3.964755     -3.090609      6.176381
  C      -6.595067     -4.177284      3.812820
  C      -6.801571     -3.176688      4.789843
  C      -7.644769     -2.095749      4.576998
  Cl     -7.727363     -0.922975      5.847262
  C      -8.370698     -1.962943      3.368712
  C      -9.230203     -0.808890      3.037402
  O      -9.661724      0.014431      3.837279
  C      -9.565213     -0.495094      1.562767
  O      -8.849511     -0.760006      0.621335
  C      -8.248352     -3.015502      2.449879
  C      -7.388228     -4.102444      2.625403
  C      -7.278206     -5.032304      1.485575
  O      -8.153521     -5.212370      0.654589
  C      -2.015628     -5.946977      7.158719
  C      -0.715800     -6.294403      7.624353
  C      -0.337251     -6.069465      8.933415
  Cl      1.301130     -6.420256      9.335685
  C      -1.233254     -5.518879      9.907542
  C      -0.868022     -5.269079     11.317834
  O       0.018509     -5.846040     11.934841
  C      -1.597667     -4.153267     12.102793
  O      -2.269545     -3.271750     11.613881
  C      -2.525302     -5.247784      9.479972
  C      -2.943068     -5.443231      8.147822
  C      -4.310415     -5.364203      7.834530
  O      -4.784605     -5.435069      6.655279
  H      -4.407840     -2.266609      0.947407
  H      -5.586318      3.753956      4.027918
  H      -4.612774      0.440003      5.090747
  H      -4.047903     -1.106694      6.426220
  H      -6.325521     -3.291236      5.760571
  H     -10.480808      0.136605      1.475918
  H      -8.817767     -2.987367      1.521728
  H      -6.295154     -5.545664      1.370432
  H       0.027031     -6.683850      6.932046
  H      -1.356708     -4.207942     13.191149
  H      -3.264925     -4.890695     10.195658
  H      -5.048116     -5.328779      8.651752
  N      -2.184397     -3.933943      4.652617
  H      -1.564644     -3.194020      4.313715
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.002376259160
  N      -3.696469     -3.590589      3.092109
  C      -3.441674     -4.378854      1.896321
  C      -2.673162     -5.656915      2.261603
  N      -3.335048     -6.387952      3.395474
  C      -4.637516     -6.964099      2.888549
  C      -5.782866     -6.527929      3.793877
  N      -5.637470     -5.115971      4.131023
  Mo     -3.717845     -4.738816      4.907810
  N      -2.372376     -6.124931      5.888473
  C      -1.570478     -6.955720      5.010573
  C      -2.506840     -7.489270      3.960545
  H      -1.147104     -7.805231      5.566257
  H      -0.730689     -6.378770      4.577261
  H      -3.200560     -8.179949      4.457761
  H      -1.999261     -8.028347      3.146467
  H      -6.751800     -6.723777      3.311567
  H      -5.771864     -7.120835      4.727172
  H      -4.802534     -6.597961      1.869820
  H      -4.549182     -8.056711      2.833905
  H      -2.821213     -3.809588      1.185139
  H      -4.389552     -4.610742      1.380332
  H      -1.645669     -5.422552      2.564446
  H      -2.642748     -6.316248      1.379664
  C      -4.112268     -2.317244      3.087418
  C      -4.471346     -1.694575      1.859870
  C      -4.920199     -0.392956      1.800047
  Cl     -5.372258      0.216187      0.256704
  C      -4.968257      0.432237      2.966690
  C      -5.498839      1.811561      2.977666
  O      -6.327775      2.246784      2.188983
  C      -4.976012      2.826192      4.019659
  O      -4.001224      2.682770      4.722737
  C      -4.562821     -0.144103      4.159437
  C      -4.189302     -1.505313      4.303216
  C      -4.030048     -1.891555      5.665873
  O      -3.947379     -3.053899      6.183666
  C      -6.586362     -4.171066      3.817192
  C      -6.791608     -3.158935      4.784240
  C      -7.638424     -2.083730      4.565170
  Cl     -7.716738     -0.893191      5.818313
  C      -8.373187     -1.966687      3.360693
  C      -9.238411     -0.820114      3.025512
  O      -9.671978      0.005299      3.821725
  C      -9.572239     -0.518062      1.549986
  O      -8.854303     -0.784019      0.611689
  C      -8.252290     -3.027661      2.451938
  C      -7.389322     -4.109801      2.634058
  C      -7.287049     -5.052123      1.504259
  O      -8.161282     -5.233766      0.674132
  C      -2.016545     -5.965740      7.169081
  C      -0.723419     -6.331724      7.641759
  C      -0.347052     -6.117217      8.952099
  Cl      1.284982     -6.488339      9.362216
  C      -1.238964     -5.559901      9.924753
  C      -0.878408     -5.334749     11.338858
  O      -0.008338     -5.937781     11.953943
  C      -1.591879     -4.214223     12.128951
  O      -2.241856     -3.314553     11.645615
  C      -2.522623     -5.262219      9.490226
  C      -2.936031     -5.445435      8.155970
  C      -4.300713     -5.335953      7.837251
  O      -4.773364     -5.394002      6.660279
  H      -4.438924     -2.270080      0.938394
  H      -5.582211      3.762551      3.994605
  H      -4.600342      0.457481      5.065120
  H      -4.030165     -1.067097      6.394545
  H      -6.306451     -3.259923      5.751483
  H     -10.490545      0.108203      1.458651
  H      -8.825421     -3.009421      1.526485
  H      -6.311990     -5.581021      1.400998
  H       0.017785     -6.727085      6.952478
  H      -1.360456     -4.286619     13.217896
  H      -3.259380     -4.893215     10.201697
  H      -5.039641     -5.282840      8.652532
  N      -2.154523     -3.909918      4.689485
  H      -1.609784     -3.121089      4.329519
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.006914096745
  N      -3.725811     -3.588435      3.090925
  C      -3.475515     -4.373848      1.894914
  C      -2.679734     -5.634106      2.256400
  N      -3.319104     -6.371785      3.396899
  C      -4.626763     -6.957670      2.911237
  C      -5.763562     -6.521430      3.827804
  N      -5.627433     -5.105013      4.141646
  Mo     -3.699829     -4.723584      4.915778
  N      -2.375127     -6.135031      5.894959
  C      -1.550396     -6.928336      5.004334
  C      -2.474837     -7.467361      3.945968
  H      -1.103958     -7.778625      5.540679
  H      -0.726994     -6.320071      4.583386
  H      -3.155394     -8.177248      4.433741
  H      -1.956410     -7.988300      3.126925
  H      -6.735641     -6.736847      3.359868
  H      -5.736826     -7.102279      4.768283
  H      -4.805843     -6.602236      1.891475
  H      -4.535324     -8.050286      2.863343
  H      -2.871128     -3.799150      1.173894
  H      -4.422329     -4.622550      1.385132
  H      -1.654770     -5.377159      2.549790
  H      -2.640815     -6.296337      1.376388
  C      -4.126919     -2.312590      3.079349
  C      -4.488144     -1.693001      1.848384
  C      -4.930174     -0.390788      1.779557
  Cl     -5.380880      0.211930      0.233389
  C      -4.971189      0.444360      2.941635
  C      -5.503286      1.823084      2.944756
  O      -6.340618      2.249578      2.159711
  C      -4.970425      2.845550      3.972280
  O      -3.986508      2.708436      4.664642
  C      -4.559803     -0.125017      4.135111
  C      -4.191380     -1.487185      4.286664
  C      -4.019112     -1.863272      5.649143
  O      -3.930423     -3.019160      6.179031
  C      -6.581372     -4.169681      3.823632
  C      -6.778623     -3.143250      4.778587
  C      -7.626828     -2.070360      4.555615
  Cl     -7.689545     -0.862120      5.791657
  C      -8.374498     -1.968428      3.357052
  C      -9.243612     -0.825905      3.015941
  O      -9.677654      0.003731      3.807137
  C      -9.576236     -0.536611      1.538457
  O      -8.855298     -0.808233      0.603605
  C      -8.261587     -3.040824      2.460843
  C      -7.398389     -4.121800      2.647915
  C      -7.313187     -5.078099      1.527361
  O      -8.189691     -5.249983      0.697381
  C      -2.019686     -5.981643      7.177919
  C      -0.730904     -6.359810      7.653242
  C      -0.355755     -6.158076      8.966005
  Cl      1.272774     -6.543027      9.376281
  C      -1.245922     -5.602220      9.941661
  C      -0.890956     -5.403308     11.361491
  O      -0.034055     -6.029279     11.972137
  C      -1.594539     -4.285568     12.162782
  O      -2.229335     -3.369963     11.688339
  C      -2.523366     -5.284302      9.503069
  C      -2.932801     -5.453030      8.166221
  C      -4.293996     -5.315010      7.842911
  O      -4.762164     -5.356530      6.664599
  H      -4.465019     -2.277125      0.931896
  H      -5.578219      3.781220      3.948218
  H      -4.587981      0.483825      5.036360
  H      -4.012619     -1.028752      6.366897
  H      -6.280656     -3.230721      5.740850
  H     -10.496720      0.085715      1.439994
  H      -8.842221     -3.033029      1.539784
  H      -6.346482     -5.621555      1.425976
  H       0.010439     -6.755195      6.964106
  H      -1.372402     -4.377501     13.252423
  H      -3.258552     -4.909182     10.213065
  H      -5.033415     -5.246260      8.657070
  N      -2.127865     -3.891882      4.722638
  H      -1.659756     -3.061896      4.343376
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.010663782025
  N      -3.754561     -3.581371      3.103210
  C      -3.511229     -4.361228      1.901412
  C      -2.693851     -5.607395      2.251641
  N      -3.311805     -6.353081      3.397306
  C      -4.622537     -6.950908      2.933722
  C      -5.748829     -6.517378      3.865193
  N      -5.621399     -5.096562      4.158847
  Mo     -3.687492     -4.710653      4.926242
  N      -2.383647     -6.141704      5.900210
  C      -1.535577     -6.894625      4.996147
  C      -2.446104     -7.441018      3.928698
  H      -1.061932     -7.742564      5.512618
  H      -0.733207     -6.250739      4.587482
  H      -3.109165     -8.173527      4.406507
  H      -1.914718     -7.939067      3.103784
  H      -6.724988     -6.751464      3.414534
  H      -5.701803     -7.086485      4.811795
  H      -4.818996     -6.605087      1.913602
  H      -4.526646     -8.043347      2.891444
  H      -2.922849     -3.777810      1.174133
  H      -4.458333     -4.622698      1.398856
  H      -1.671951     -5.329844      2.537541
  H      -2.646818     -6.270267      1.372277
  C      -4.136602     -2.299982      3.078965
  C      -4.497989     -1.686914      1.842875
  C      -4.930577     -0.382799      1.761887
  Cl     -5.378559      0.208610      0.210482
  C      -4.964024      0.465389      2.916582
  C      -5.494683      1.844836      2.908379
  O      -6.337981      2.263072      2.124797
  C      -4.952684      2.877029      3.920255
  O      -3.961253      2.745632      4.604330
  C      -4.549898     -0.095291      4.112896
  C      -4.189336     -1.458204      4.274009
  C      -4.007707     -1.828398      5.634928
  O      -3.915589     -2.983448      6.165618
  C      -6.582255     -4.170050      3.834914
  C      -6.778288     -3.130415      4.776162
  C      -7.630458     -2.062158      4.544822
  Cl     -7.688713     -0.837700      5.764266
  C      -8.383762     -1.977699      3.347953
  C      -9.257602     -0.840867      2.994701
  O      -9.700014     -0.008920      3.778365
  C      -9.578565     -0.563432      1.512611
  O      -8.844999     -0.837578      0.587482
  C      -8.271797     -3.061878      2.466134
  C      -7.406988     -4.140224      2.663939
  C      -7.330032     -5.113139      1.555520
  O      -8.210152     -5.289489      0.729463
  C      -2.025005     -5.994917      7.185764
  C      -0.737827     -6.380816      7.657711
  C      -0.361058     -6.194536      8.973021
  Cl      1.266386     -6.588599      9.376668
  C      -1.249101     -5.647172      9.955863
  C      -0.896533     -5.476958     11.381118
  O      -0.047855     -6.123587     11.981538
  C      -1.591806     -4.367805     12.200735
  O      -2.216887     -3.437618     11.740273
  C      -2.522737     -5.313084      9.518540
  C      -2.931446     -5.464288      8.179449
  C      -4.288896     -5.297428      7.855276
  O      -4.752195     -5.318940      6.674276
  H      -4.485814     -2.280640      0.932129
  H      -5.559618      3.813474      3.894164
  H      -4.569127      0.521805      5.009163
  H      -3.993982     -0.990413      6.348798
  H      -6.273178     -3.203326      5.736071
  H     -10.501013      0.053735      1.399231
  H      -8.855474     -3.067423      1.546645
  H      -6.376119     -5.682130      1.471834
  H       0.003661     -6.770964      6.965582
  H      -1.374650     -4.480729     13.289602
  H      -3.255430     -4.936545     10.230774
  H      -5.027226     -5.215709      8.669387
  N      -2.105158     -3.881179      4.747656
  H      -1.704063     -3.022794      4.351111
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.013906939273
  N      -3.778395     -3.575404      3.120052
  C      -3.539787     -4.349636      1.910487
  C      -2.704801     -5.583680      2.246919
  N      -3.303685     -6.337751      3.396161
  C      -4.614347     -6.950073      2.953631
  C      -5.732224     -6.519890      3.898716
  N      -5.613946     -5.094600      4.174782
  Mo     -3.676857     -4.704081      4.935924
  N      -2.392923     -6.147185      5.905933
  C      -1.520793     -6.859836      4.990961
  C      -2.413570     -7.414975      3.912433
  H      -1.019205     -7.702184      5.489726
  H      -0.741908     -6.179405      4.595316
  H      -3.057549     -8.171411      4.378432
  H      -1.866543     -7.887127      3.082673
  H      -6.712070     -6.771576      3.465680
  H      -5.663435     -7.077250      4.850692
  H      -4.826948     -6.614337      1.933072
  H      -4.511881     -8.042193      2.917701
  H      -2.966926     -3.755456      1.179964
  H      -4.487519     -4.622396      1.415368
  H      -1.686642     -5.287537      2.528519
  H      -2.649203     -6.246174      1.367839
  C      -4.144134     -2.288255      3.076815
  C      -4.503332     -1.686946      1.833204
  C      -4.929539     -0.381619      1.736219
  Cl     -5.370625      0.192627      0.176209
  C      -4.962127      0.481715      2.880585
  C      -5.493279      1.861072      2.856618
  O      -6.339324      2.268993      2.070233
  C      -4.949433      2.905656      3.854282
  O      -3.954307      2.782100      4.535645
  C      -4.549791     -0.066868      4.082984
  C      -4.193305     -1.428530      4.256336
  C      -4.007359     -1.793880      5.615463
  O      -3.909870     -2.950764      6.139370
  C      -6.581667     -4.173369      3.847354
  C      -6.767769     -3.123005      4.778261
  C      -7.620248     -2.054981      4.544693
  Cl     -7.663491     -0.817775      5.751453
  C      -8.383516     -1.981894      3.353313
  C      -9.259200     -0.846652      2.993748
  O      -9.705177     -0.013397      3.773512
  C      -9.573552     -0.576135      1.508789
  O      -8.832798     -0.855799      0.590312
  C      -8.280492     -3.075070      2.482365
  C      -7.417526     -4.155258      2.683867
  C      -7.359633     -5.140456      1.584138
  O      -8.237483     -5.291988      0.749761
  C      -2.030977     -6.006169      7.194479
  C      -0.743685     -6.394110      7.661931
  C      -0.366400     -6.223438      8.980257
  Cl      1.261610     -6.620029      9.376397
  C      -1.254983     -5.689919      9.970321
  C      -0.906339     -5.547089     11.400888
  O      -0.063565     -6.210618     11.990837
  C      -1.599217     -4.450949     12.239827
  O      -2.219523     -3.509900     11.793730
  C      -2.526143     -5.344966      9.535113
  C      -2.933671     -5.478431      8.193471
  C      -4.286844     -5.284478      7.868854
  O      -4.743409     -5.285715      6.684199
  H      -4.498172     -2.290637      0.928876
  H      -5.556944      3.841732      3.822209
  H      -4.565909      0.559294      4.973587
  H      -3.991996     -0.957292      6.331015
  H      -6.251185     -3.185357      5.733085
  H     -10.497570      0.036784      1.384313
  H      -8.871280     -3.088945      1.567007
  H      -6.412247     -5.718122      1.493562
  H       0.000025     -6.774757      6.966797
  H      -1.387938     -4.584605     13.327632
  H      -3.257654     -4.970785     10.250345
  H      -5.025156     -5.192360      8.681778
  N      -2.085318     -3.880646      4.763155
  H      -1.736467     -3.005293      4.351733
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.016748610988
  N      -3.799236     -3.561767      3.142138
  C      -3.567086     -4.330907      1.923720
  C      -2.719895     -5.556484      2.243053
  N      -3.301594     -6.318560      3.394495
  C      -4.611370     -6.942952      2.971906
  C      -5.719365     -6.517226      3.931643
  N      -5.607906     -5.089094      4.195201
  Mo     -3.667857     -4.696538      4.948735
  N      -2.403086     -6.149761      5.911996
  C      -1.511465     -6.825552      4.986247
  C      -2.387644     -7.385384      3.896072
  H      -0.984643     -7.662111      5.467903
  H      -0.755729     -6.111845      4.603342
  H      -3.013781     -8.164408      4.348490
  H      -1.826330     -7.830370      3.061143
  H      -6.703406     -6.781772      3.516049
  H      -5.628196     -7.065972      4.886527
  H      -4.840344     -6.614101      1.952290
  H      -4.502875     -8.034598      2.939950
  H      -3.008820     -3.726291      1.191354
  H      -4.517496     -4.610983      1.438028
  H      -1.704348     -5.247408      2.521315
  H      -2.659550     -6.217106      1.363189
  C      -4.148373     -2.268773      3.077349
  C      -4.503694     -1.680634      1.825915
  C      -4.922371     -0.373429      1.712978
  Cl     -5.354932      0.183587      0.144114
  C      -4.955294      0.504533      2.845755
  C      -5.485017      1.884111      2.804883
  O      -6.330757      2.282944      2.013429
  C      -4.941031      2.940351      3.790149
  O      -3.944453      2.823532      4.471118
  C      -4.548284     -0.031917      4.055401
  C      -4.196271     -1.392037      4.240585
  C      -4.011450     -1.755206      5.597550
  O      -3.910046     -2.915909      6.108393
  C      -6.582343     -4.173879      3.862138
  C      -6.766331     -3.114366      4.782094
  C      -7.622161     -2.050322      4.540815
  Cl     -7.664475     -0.800704      5.734858
  C      -8.387740     -1.991295      3.350520
  C      -9.266264     -0.860584      2.979882
  O      -9.722616     -0.027709      3.753667
  C      -9.566648     -0.597060      1.490381
  O      -8.811294     -0.876292      0.583412
  C      -8.286453     -3.093301      2.491720
  C      -7.423176     -4.172495      2.702844
  C      -7.374706     -5.173076      1.616029
  O      -8.263430     -5.338542      0.795080
  C      -2.035470     -6.016441      7.202972
  C      -0.747211     -6.406258      7.663377
  C      -0.368305     -6.253674      8.984484
  Cl      1.260400     -6.653383      9.371928
  C      -1.256354     -5.736418      9.982832
  C      -0.909723     -5.622878     11.417570
  O      -0.071249     -6.303145     11.994017
  C      -1.599011     -4.541447     12.278648
  O      -2.214610     -3.589131     11.849686
  C      -2.525704     -5.380554      9.552478
  C      -2.933978     -5.493811      8.208655
  C      -4.282616     -5.270181      7.886774
  O      -4.734280     -5.249305      6.699656
  H      -4.505422     -2.292693      0.927514
  H      -5.547351      3.876814      3.749473
  H      -4.563600      0.602468      4.940545
  H      -3.998199     -0.924545      6.319946
  H      -6.244936     -3.164782      5.734841
  H     -10.490577      0.012593      1.350662
  H      -8.879935     -3.118491      1.578085
  H      -6.449667     -5.789021      1.552556
  H      -0.001895     -6.776008      6.964300
  H      -1.390358     -4.696637     13.364031
  H      -3.254951     -5.010550     10.272455
  H      -5.020179     -5.168271      8.698878
  N      -2.068868     -3.884666      4.771673
  H      -1.755413     -3.001354      4.348030
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.019233639347
  N      -3.815062     -3.545986      3.161058
  C      -3.590301     -4.314557      1.936615
  C      -2.735689     -5.534340      2.241083
  N      -3.302612     -6.300873      3.394776
  C      -4.610674     -6.935784      2.991587
  C      -5.707919     -6.512861      3.964806
  N      -5.601392     -5.082910      4.217674
  Mo     -3.657993     -4.689127      4.963470
  N      -2.411286     -6.151021      5.920969
  C      -1.504724     -6.795842      4.986165
  C      -2.366727     -7.357110      3.884918
  H      -0.957156     -7.626961      5.452968
  H      -0.769685     -6.054346      4.615129
  H      -2.977715     -8.155914      4.322912
  H      -1.792790     -7.776326      3.045604
  H      -6.696644     -6.787282      3.567619
  H      -5.594054     -7.054346      4.921300
  H      -4.854826     -6.613373      1.973195
  H      -4.496433     -8.026855      2.964274
  H      -3.044577     -3.703714      1.201106
  H      -4.545091     -4.599385      1.462417
  H      -1.721163     -5.218107      2.515964
  H      -2.674872     -6.193905      1.360831
  C      -4.150465     -2.248862      3.072458
  C      -4.501321     -1.675360      1.812860
  C      -4.914023     -0.366838      1.683893
  Cl     -5.336790      0.172772      0.105994
  C      -4.950803      0.525062      2.804219
  C      -5.479818      1.904063      2.745165
  O      -6.322573      2.293615      1.946073
  C      -4.939540      2.971333      3.720724
  O      -3.944810      2.861266      4.405207
  C      -4.552162      0.001597      4.022284
  C      -4.201962     -1.356186      4.219588
  C      -4.024515     -1.717259      5.575105
  O      -3.919287     -2.881212      6.072066
  C      -6.582613     -4.174544      3.879955
  C      -6.769122     -3.110311      4.793130
  C      -7.629462     -2.051451      4.545467
  Cl     -7.678429     -0.794200      5.731783
  C      -8.393492     -2.002544      3.354529
  C      -9.274877     -0.876686      2.975407
  O      -9.745007     -0.047992      3.745202
  C      -9.556922     -0.613644      1.481946
  O      -8.787291     -0.891457      0.586816
  C      -8.290030     -3.109315      2.503626
  C      -7.425959     -4.187171      2.722929
  C      -7.385212     -5.199281      1.646845
  O      -8.260712     -5.340602      0.807000
  C      -2.037009     -6.025789      7.213335
  C      -0.747614     -6.417462      7.666553
  C      -0.367463     -6.283892      8.990058
  Cl      1.261571     -6.687427      9.370271
  C      -1.254806     -5.783125      9.995980
  C      -0.910221     -5.698820     11.433709
  O      -0.076327     -6.395469     11.996600
  C      -1.595681     -4.631915     12.316050
  O      -2.207061     -3.669470     11.904622
  C      -2.522217     -5.415867      9.570836
  C      -2.931304     -5.508335      8.225134
  C      -4.274634     -5.251905      7.907223
  O      -4.723986     -5.208584      6.719675
  H      -4.507929     -2.294299      0.919896
  H      -5.545868      3.907067      3.669925
  H      -4.571051      0.643564      4.901877
  H      -4.020979     -0.894200      6.306206
  H      -6.246654     -3.151717      5.745084
  H     -10.483206     -0.011624      1.327058
  H      -8.884105     -3.143195      1.590608
  H      -6.463916     -5.819710      1.582798
  H      -0.000934     -6.776475      6.963824
  H      -1.390395     -4.809438     13.398440
  H      -3.248846     -5.050173     10.295559
  H      -5.010875     -5.138534      8.718612
  N      -2.054342     -3.891404      4.774451
  H      -1.758663     -3.007102      4.340820
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.021354127824
  N      -3.822643     -3.529859      3.168213
  C      -3.601070     -4.302883      1.942813
  C      -2.741314     -5.517646      2.239438
  N      -3.297549     -6.285703      3.394635
  C      -4.602173     -6.931658      3.007484
  C      -5.691811     -6.509796      3.989909
  N      -5.590148     -5.078247      4.233913
  Mo     -3.644270     -4.681426      4.975561
  N      -2.413291     -6.150883      5.930992
  C      -1.493668     -6.769966      4.990439
  C      -2.342212     -7.330739      3.878292
  H      -0.930633     -7.596580      5.445737
  H      -0.775300     -6.006261      4.631689
  H      -2.940638     -8.147122      4.300634
  H      -1.755564     -7.726069      3.036444
  H      -6.684532     -6.792724      3.609577
  H      -5.557728     -7.045365      4.947202
  H      -4.857130     -6.616755      1.989559
  H      -4.481077     -8.022034      2.986390
  H      -3.064409     -3.691041      1.202365
  H      -4.559565     -4.592491      1.479207
  H      -1.727247     -5.197726      2.512450
  H      -2.680902     -6.177314      1.359422
  C      -4.152865     -2.232026      3.056610
  C      -4.497483     -1.672265      1.788812
  C      -4.909923     -0.364474      1.645022
  Cl     -5.317026      0.159762      0.057451
  C      -4.960548      0.538542      2.754608
  C      -5.493646      1.914976      2.677770
  O      -6.329980      2.294563      1.867413
  C      -4.966413      2.991934      3.650082
  O      -3.977132      2.890840      4.343158
  C      -4.574709      0.027381      3.981939
  C      -4.219005     -1.326642      4.190384
  C      -4.055785     -1.685883      5.545510
  O      -3.942963     -2.851579      6.031199
  C      -6.576363     -4.174609      3.894658
  C      -6.752946     -3.104497      4.802691
  C      -7.611114     -2.044713      4.554437
  Cl     -7.648498     -0.779287      5.733336
  C      -8.382260     -1.999771      3.368584
  C      -9.261755     -0.873468      2.987861
  O      -9.736980     -0.046925      3.756829
  C      -9.536966     -0.610750      1.493054
  O      -8.762352     -0.889653      0.603005
  C      -8.289479     -3.111097      2.523822
  C      -7.429361     -4.192766      2.743563
  C      -7.411818     -5.212888      1.675302
  O      -8.295658     -5.345491      0.842616
  C      -2.035012     -6.034181      7.224497
  C      -0.744856     -6.426289      7.673500
  C      -0.367146     -6.312711      8.999880
  Cl      1.261997     -6.718082      9.376992
  C      -1.256968     -5.829936     10.011249
  C      -0.918437     -5.774445     11.451913
  O      -0.090802     -6.486594     12.004218
  C      -1.603878     -4.722589     12.352338
  O      -2.209676     -3.750411     11.956935
  C      -2.521892     -5.452377      9.588292
  C      -2.927957     -5.523825      8.240051
  C      -4.264743     -5.234152      7.923674
  O      -4.712731     -5.167254      6.737021
  H      -4.501469     -2.295473      0.899473
  H      -5.575794      3.924802      3.586741
  H      -4.605937      0.674820      4.857046
  H      -4.074627     -0.870461      6.285017
  H      -6.221899     -3.139793      5.749758
  H     -10.460944     -0.006858      1.332600
  H      -8.890431     -3.148377      1.615423
  H      -6.514098     -5.865635      1.621491
  H       0.005058     -6.773212      6.968521
  H      -1.403367     -4.921808     13.431730
  H      -3.248268     -5.092407     10.315957
  H      -5.000263     -5.108977      8.733811
  N      -2.041065     -3.893018      4.775508
  H      -1.747986     -3.011118      4.336196
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.023186235945
  N      -3.829772     -3.507281      3.169502
  C      -3.617838     -4.290875      1.947994
  C      -2.757816     -5.504042      2.241329
  N      -3.304631     -6.268532      3.400581
  C      -4.607868     -6.920801      3.029833
  C      -5.684435     -6.498466      4.024365
  N      -5.585060     -5.066237      4.260136
  Mo     -3.632411     -4.665197      4.991807
  N      -2.415757     -6.146317      5.942848
  C      -1.491599     -6.749520      4.995303
  C      -2.334711     -7.306115      3.877640
  H      -0.919391     -7.575011      5.440235
  H      -0.783780     -5.972520      4.644475
  H      -2.923796     -8.135498      4.287136
  H      -1.740742     -7.682590      3.032459
  H      -6.682795     -6.787058      3.664271
  H      -5.528806     -7.029999      4.980865
  H      -4.875219     -6.610761      2.013523
  H      -4.482504     -8.010560      3.013527
  H      -3.087601     -3.686381      1.197397
  H      -4.582785     -4.581586      1.498678
  H      -1.741353     -5.186386      2.508329
  H      -2.704685     -6.165677      1.362365
  C      -4.151595     -2.209663      3.038225
  C      -4.489152     -1.659560      1.763896
  C      -4.894794     -0.350768      1.608381
  Cl     -5.288186      0.163636      0.013755
  C      -4.952518      0.561716      2.708993
  C      -5.482619      1.938135      2.616704
  O      -6.310136      2.313472      1.795656
  C      -4.961258      3.020410      3.586416
  O      -3.978181      2.922265      4.287925
  C      -4.580439      0.059251      3.943991
  C      -4.225833     -1.293351      4.161883
  C      -4.081713     -1.652367      5.517317
  O      -3.967957     -2.819735      5.995862
  C      -6.578116     -4.173195      3.914658
  C      -6.780177     -3.109131      4.824844
  C      -7.648611     -2.060428      4.570031
  Cl     -7.722778     -0.801334      5.755084
  C      -8.402407     -2.017643      3.373713
  C      -9.287422     -0.899526      2.985612
  O      -9.791549     -0.087818      3.752103
  C      -9.525084     -0.622228      1.487175
  O      -8.725580     -0.885743      0.614975
  C      -8.288297     -3.125115      2.527640
  C      -7.422473     -4.200802      2.756545
  C      -7.393925     -5.222611      1.690630
  O      -8.259928     -5.343897      0.837667
  C      -2.029675     -6.039538      7.235660
  C      -0.738790     -6.436480      7.677402
  C      -0.360435     -6.344789      9.005265
  Cl      1.267962     -6.758013      9.377081
  C      -1.248645     -5.877246     10.024006
  C      -0.911520     -5.852392     11.465445
  O      -0.089721     -6.581680     12.003680
  C      -1.588821     -4.812250     12.385327
  O      -2.187846     -3.829016     12.008658
  C      -2.510930     -5.484944      9.606552
  C      -2.916944     -5.533892      8.257186
  C      -4.246241     -5.205900      7.946561
  O      -4.698956     -5.112380      6.764327
  H      -4.494248     -2.285551      0.877078
  H      -5.569647      3.952968      3.512233
  H      -4.620825      0.710896      4.815201
  H      -4.125050     -0.843604      6.263079
  H      -6.263946     -3.142795      5.778977
  H     -10.451506     -0.027528      1.308514
  H      -8.878572     -3.167014      1.612636
  H      -6.505245     -5.888153      1.655592
  H       0.011114     -6.773656      6.968130
  H      -1.390270     -5.034590     13.460411
  H      -3.234286     -5.129019     10.338811
  H      -4.976321     -5.065998      8.759172
  N      -2.031855     -3.885213      4.776028
  H      -1.723792     -3.010215      4.334622
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.024722091703
  N      -3.834212     -3.487157      3.159462
  C      -3.626966     -4.282834      1.946319
  C      -2.764382     -5.492227      2.243278
  N      -3.303341     -6.253346      3.407111
  C      -4.605463     -6.912922      3.050103
  C      -5.673116     -6.490243      4.054010
  N      -5.576312     -5.057315      4.283653
  Mo     -3.617345     -4.647447      5.005796
  N      -2.409995     -6.140040      5.954305
  C      -1.483047     -6.731953      5.001121
  C      -2.321793     -7.284622      3.879316
  H      -0.906484     -7.558220      5.438768
  H      -0.780054     -5.947711      4.656892
  H      -2.902519     -8.125280      4.277151
  H      -1.721359     -7.645355      3.031704
  H      -6.676066     -6.783724      3.710666
  H      -5.500555     -7.019355      5.009283
  H      -4.881717     -6.608296      2.034710
  H      -4.474859     -8.002076      3.038464
  H      -3.101953     -3.688618      1.183637
  H      -4.595985     -4.577923      1.508529
  H      -1.746155     -5.175021      2.503958
  H      -2.716808     -6.156416      1.365635
  C      -4.162756     -2.194555      3.014640
  C      -4.491618     -1.651325      1.734335
  C      -4.899245     -0.344587      1.569332
  Cl     -5.268149      0.164446     -0.033296
  C      -4.977081      0.572912      2.665417
  C      -5.510987      1.947198      2.560541
  O      -6.328046      2.317822      1.727086
  C      -5.007112      3.033265      3.535595
  O      -4.032045      2.941801      4.248935
  C      -4.620947      0.076816      3.907478
  C      -4.256955     -1.272352      4.132630
  C      -4.130532     -1.631064      5.488239
  O      -4.005631     -2.798080      5.965614
  C      -6.573107     -4.170265      3.935834
  C      -6.767967     -3.094950      4.835100
  C      -7.627051     -2.042115      4.570128
  Cl     -7.686792     -0.767315      5.740129
  C      -8.382805     -2.004875      3.374667
  C      -9.259657     -0.884947      2.975413
  O      -9.768980     -0.068529      3.733608
  C      -9.489723     -0.620178      1.473802
  O      -8.689325     -0.897529      0.606842
  C      -8.278675     -3.122332      2.540943
  C      -7.422163     -4.203772      2.780163
  C      -7.416158     -5.241570      1.729496
  O      -8.275937     -5.346282      0.867677
  C      -2.019571     -6.044484      7.247021
  C      -0.728287     -6.445658      7.683660
  C      -0.352353     -6.377556      9.013544
  Cl      1.275782     -6.796043      9.381255
  C      -1.242050     -5.927544     10.038992
  C      -0.909713     -5.932995     11.481565
  O      -0.096342     -6.679688     12.008698
  C      -1.584232     -4.907027     12.419198
  O      -2.174687     -3.912067     12.060434
  C      -2.501527     -5.521987      9.624826
  C      -2.903947     -5.547428      8.273828
  C      -4.225274     -5.185755      7.967058
  O      -4.682227     -5.063477      6.789751
  H      -4.484837     -2.278100      0.847900
  H      -5.617993      3.963367      3.448765
  H      -4.679022      0.729811      4.776729
  H      -4.206255     -0.826889      6.236450
  H      -6.246133     -3.119661      5.786448
  H     -10.408694     -0.015943      1.287679
  H      -8.871776     -3.170109      1.627921
  H      -6.552782     -5.939882      1.714714
  H       0.023214     -6.770764      6.970321
  H      -1.387073     -5.151075     13.490036
  H      -3.224685     -5.173054     10.360691
  H      -4.949932     -5.036252      8.783184
  N      -2.025830     -3.864493      4.782254
  H      -1.694937     -2.996221      4.344769
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.025958845873
  N      -3.834217     -3.471136      3.134007
  C      -3.631854     -4.283007      1.934553
  C      -2.766785     -5.487011      2.244183
  N      -3.300071     -6.240311      3.415613
  C      -4.601027     -6.906438      3.070237
  C      -5.660128     -6.483857      4.083236
  N      -5.570233     -5.049379      4.305455
  Mo     -3.603314     -4.622594      5.013836
  N      -2.404563     -6.126449      5.963672
  C      -1.476100     -6.713871      5.007760
  C      -2.311448     -7.266689      3.885553
  H      -0.899416     -7.541102      5.443780
  H      -0.772642     -5.929429      4.665544
  H      -2.884877     -8.115336      4.276409
  H      -1.706166     -7.617659      3.037103
  H      -6.666420     -6.786047      3.757921
  H      -5.470430     -7.008624      5.037870
  H      -4.884684     -6.607213      2.055511
  H      -4.465122     -7.994933      3.063184
  H      -3.109819     -3.704375      1.157305
  H      -4.603495     -4.583906      1.506138
  H      -1.747341     -5.168008      2.497328
  H      -2.722933     -6.157383      1.370701
  C      -4.166345     -2.183810      2.978336
  C      -4.484913     -1.645672      1.692373
  C      -4.887610     -0.339600      1.517675
  Cl     -5.237545      0.165069     -0.090768
  C      -4.976987      0.583952      2.609674
  C      -5.507936      1.958449      2.492205
  O      -6.312575      2.328117      1.646390
  C      -5.012485      3.047579      3.468275
  O      -4.048459      2.956405      4.196690
  C      -4.635654      0.093109      3.857465
  C      -4.271501     -1.254972      4.091757
  C      -4.166391     -1.611319      5.448388
  O      -4.041456     -2.777261      5.932736
  C      -6.576500     -4.172733      3.958354
  C      -6.799604     -3.112794      4.870093
  C      -7.664185     -2.064590      4.608672
  Cl     -7.755732     -0.808539      5.797415
  C      -8.400136     -2.013196      3.401388
  C      -9.277658     -0.893800      3.003540
  O      -9.810515     -0.095161      3.764518
  C      -9.466834     -0.599015      1.501979
  O      -8.648507     -0.867163      0.648690
  C      -8.275870     -3.119613      2.556229
  C      -7.416883     -4.199775      2.793952
  C      -7.404549     -5.227970      1.733387
  O      -8.248500     -5.312668      0.853388
  C      -2.011690     -6.040525      7.256546
  C      -0.720553     -6.446815      7.689205
  C      -0.347928     -6.401323      9.020930
  Cl      1.279389     -6.825846      9.385889
  C      -1.239560     -5.967587     10.052078
  C      -0.911972     -6.001637     11.495132
  O      -0.104481     -6.762462     12.011056
  C      -1.581211     -4.986813     12.448231
  O      -2.172799     -3.986747     12.105455
  C      -2.495883     -5.548821      9.640502
  C      -2.893682     -5.551917      8.288162
  C      -4.206698     -5.159756      7.984046
  O      -4.665566     -5.007469      6.811860
  H      -4.469802     -2.275835      0.808084
  H      -5.625824      3.975682      3.375125
  H      -4.706254      0.748629      4.723959
  H      -4.272573     -0.807642      6.193191
  H      -6.293099     -3.148041      5.829091
  H     -10.385436      0.001991      1.302833
  H      -8.856667     -3.160801      1.634887
  H      -6.561538     -5.949317      1.737570
  H       0.032335     -6.760716      6.972138
  H      -1.393732     -5.254849     13.515262
  H      -3.219383     -5.206627     10.379316
  H      -4.925285     -5.003156      8.804633
  N      -2.022841     -3.830268      4.788291
  H      -1.659944     -2.971034      4.358744
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.026619620566
  N      -3.842867     -3.456486      3.119164
  C      -3.644930     -4.278769      1.929635
  C      -2.775618     -5.476019      2.247962
  N      -3.303986     -6.223558      3.426571
  C      -4.606952     -6.891301      3.091644
  C      -5.653876     -6.473973      4.118009
  N      -5.568632     -5.039479      4.336856
  Mo     -3.593422     -4.595243      5.026028
  N      -2.400345     -6.110513      5.971460
  C      -1.474920     -6.696485      5.010857
  C      -2.311955     -7.249449      3.890187
  H      -0.900402     -7.526199      5.445538
  H      -0.767808     -5.916068      4.667700
  H      -2.879177     -8.103400      4.278059
  H      -1.706240     -7.594202      3.039361
  H      -6.663169     -6.782548      3.807879
  H      -5.448918     -6.997730      5.070167
  H      -4.901070     -6.590601      2.080234
  H      -4.469005     -7.979504      3.081587
  H      -3.128106     -3.709904      1.141089
  H      -4.617129     -4.587465      1.507442
  H      -1.756071     -5.152056      2.494195
  H      -2.732562     -6.151705      1.378303
  C      -4.184601     -2.174881      2.957257
  C      -4.493695     -1.640516      1.666478
  C      -4.890647     -0.334806      1.482989
  Cl     -5.215402      0.168573     -0.131057
  C      -4.990330      0.593218      2.572503
  C      -5.515087      1.969184      2.443971
  O      -6.310406      2.338847      1.589219
  C      -5.029917      3.059432      3.424101
  O      -4.061849      2.975813      4.148622
  C      -4.663153      0.105504      3.824729
  C      -4.299408     -1.241834      4.066731
  C      -4.207565     -1.596248      5.422895
  O      -4.078611     -2.761177      5.914097
  C      -6.581094     -4.171265      3.984609
  C      -6.827020     -3.115158      4.894987
  C      -7.689721     -2.068546      4.621369
  Cl     -7.805340     -0.815323      5.811132
  C      -8.403291     -2.015122      3.400303
  C      -9.276213     -0.896590      2.988343
  O      -9.833105     -0.106872      3.741362
  C      -9.442284     -0.603771      1.483522
  O      -8.602785     -0.858197      0.646492
  C      -8.261690     -3.121073      2.557328
  C      -7.405988     -4.200978      2.809319
  C      -7.383712     -5.236031      1.754556
  O      -8.195511     -5.301007      0.842530
  C      -2.003842     -6.036603      7.265043
  C      -0.712239     -6.449493      7.690403
  C      -0.339623     -6.427752      9.023028
  Cl      1.287812     -6.858706      9.379780
  C      -1.230520     -6.011247     10.062135
  C      -0.902713     -6.073560     11.504479
  O      -0.102616     -6.851672     12.006184
  C      -1.568304     -5.075202     12.477258
  O      -2.134352     -4.053672     12.154062
  C      -2.485298     -5.580939      9.657170
  C      -2.882071     -5.560183      8.304834
  C      -4.189176     -5.145507      8.006727
  O      -4.646893     -4.961735      6.839297
  H      -4.466856     -2.274616      0.784873
  H      -5.625727      3.995923      3.303665
  H      -4.743460      0.763201      4.689024
  H      -4.335486     -0.792521      6.163888
  H      -6.334730     -3.150667      5.861511
  H     -10.341211      0.023706      1.275885
  H      -8.827714     -3.164406      1.626730
  H      -6.560149     -5.979047      1.791245
  H       0.040538     -6.750885      6.967725
  H      -1.352432     -5.347231     13.538005
  H      -3.207903     -5.248143     10.401333
  H      -4.902123     -4.990791      8.832908
  N      -2.023425     -3.790676      4.802921
  H      -1.634998     -2.937528      4.383485
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.027193751564
  N      -3.850503     -3.448509      3.103900
  C      -3.652375     -4.278879      1.922636
  C      -2.777344     -5.467504      2.250411
  N      -3.302868     -6.208605      3.435991
  C      -4.608759     -6.875806      3.109695
  C      -5.645518     -6.464661      4.147646
  N      -5.564531     -5.030567      4.366190
  Mo     -3.581946     -4.568041      5.033781
  N      -2.393473     -6.092161      5.976147
  C      -1.470675     -6.678412      5.012944
  C      -2.309746     -7.234836      3.894763
  H      -0.898871     -7.509415      5.449328
  H      -0.759076     -5.903777      4.666743
  H      -2.871692     -8.091816      4.283334
  H      -1.704791     -7.577013      3.042293
  H      -6.656565     -6.778894      3.847934
  H      -5.429278     -6.988505      5.097318
  H      -4.911664     -6.571745      2.101941
  H      -4.470441     -7.964023      3.094254
  H      -3.140693     -3.715664      1.126205
  H      -4.622417     -4.597700      1.502337
  H      -1.759451     -5.135145      2.492618
  H      -2.730068     -6.149876      1.386127
  C      -4.207554     -2.173065      2.935828
  C      -4.510230     -1.645291      1.639880
  C      -4.905111     -0.341136      1.446007
  Cl     -5.205595      0.157785     -0.173816
  C      -5.017017      0.591711      2.532198
  C      -5.538826      1.967668      2.392687
  O      -6.320429      2.336930      1.525044
  C      -5.060253      3.062753      3.370958
  O      -4.114979      2.972048      4.124866
  C      -4.701098      0.109447      3.788686
  C      -4.334491     -1.235929      4.040001
  C      -4.250864     -1.585690      5.395694
  O      -4.114951     -2.748368      5.895332
  C      -6.581957     -4.166250      4.013185
  C      -6.832223     -3.108724      4.920192
  C      -7.682681     -2.054348      4.635980
  Cl     -7.796937     -0.797338      5.821608
  C      -8.381698     -1.996918      3.406136
  C      -9.241695     -0.871961      2.981404
  O      -9.800138     -0.076193      3.726538
  C      -9.388011     -0.581682      1.473581
  O      -8.561204     -0.883067      0.639270
  C      -8.239542     -3.106083      2.567649
  C      -7.396680     -4.193647      2.831567
  C      -7.382480     -5.240738      1.787759
  O      -8.166770     -5.282709      0.849974
  C      -1.994900     -6.029234      7.271201
  C      -0.702338     -6.446716      7.689612
  C      -0.329522     -6.446697      9.022884
  Cl      1.298995     -6.880687      9.370740
  C      -1.220644     -6.048854     10.069058
  C      -0.893344     -6.136303     11.510660
  O      -0.091827     -6.921844     11.998336
  C      -1.551709     -5.148952     12.499666
  O      -2.148250     -4.139742     12.191350
  C      -2.474689     -5.610327      9.670771
  C      -2.870920     -5.567301      8.318862
  C      -4.174093     -5.138045      8.025791
  O      -4.625495     -4.924368      6.861645
  H      -4.469614     -2.285493      0.762926
  H      -5.672879      3.990245      3.264686
  H      -4.790954      0.770667      4.649872
  H      -4.395844     -0.780774      6.132014
  H      -6.343725     -3.143987      5.889261
  H     -10.288780      0.037320      1.248128
  H      -8.797056     -3.148634      1.631563
  H      -6.594972     -6.019697      1.861723
  H       0.051078     -6.734489      6.961908
  H      -1.368497     -5.455561     13.557299
  H      -3.197020     -5.288134     10.420261
  H      -4.884986     -4.991874      8.855516
  N      -2.024124     -3.749750      4.816909
  H      -1.618822     -2.899855      4.406532
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.027586690119
  N      -3.845554     -3.457480      3.080736
  C      -3.632228     -4.293227      1.906413
  C      -2.752638     -5.473390      2.250246
  N      -3.283879     -6.207261      3.437365
  C      -4.586047     -6.877516      3.107870
  C      -5.626423     -6.473614      4.145917
  N      -5.557618     -5.038611      4.367281
  Mo     -3.574931     -4.554769      5.025853
  N      -2.389825     -6.075997      5.976752
  C      -1.459307     -6.661656      5.020413
  C      -2.290788     -7.228831      3.903228
  H      -0.886915     -7.487739      5.465431
  H      -0.747796     -5.888530      4.671580
  H      -2.849525     -8.086737      4.294374
  H      -1.680984     -7.571702      3.054639
  H      -6.634540     -6.798036      3.847444
  H      -5.405263     -6.995649      5.095388
  H      -4.887226     -6.571395      2.100966
  H      -4.443495     -7.965340      3.088468
  H      -3.117053     -3.731223      1.111476
  H      -4.595533     -4.620543      1.477175
  H      -1.739841     -5.130950      2.500106
  H      -2.690416     -6.163206      1.393037
  C      -4.212544     -2.185545      2.902263
  C      -4.515535     -1.668832      1.601493
  C      -4.913185     -0.367477      1.396492
  Cl     -5.211279      0.118472     -0.227292
  C      -5.032856      0.572605      2.476042
  C      -5.560121      1.944903      2.324380
  O      -6.341056      2.303852      1.451715
  C      -5.093859      3.048697      3.298641
  O      -4.143341      2.972980      4.047545
  C      -4.720510      0.100645      3.736755
  C      -4.349928     -1.241798      3.999315
  C      -4.276969     -1.583921      5.356298
  O      -4.144948     -2.744819      5.862221
  C      -6.585078     -4.177141      4.028119
  C      -6.850321     -3.150371      4.965184
  C      -7.697751     -2.087618      4.703964
  Cl     -7.826248     -0.868520      5.926698
  C      -8.377662     -1.990222      3.466387
  C      -9.228102     -0.849388      3.064482
  O      -9.789539     -0.072843      3.827358
  C      -9.334009     -0.499166      1.565690
  O      -8.495064     -0.785746      0.738212
  C      -8.229890     -3.075530      2.598878
  C      -7.394056     -4.173810      2.840526
  C      -7.392732     -5.197639      1.774098
  O      -8.157772     -5.190477      0.819504
  C      -1.996081     -6.015856      7.274252
  C      -0.702270     -6.427527      7.694332
  C      -0.335380     -6.438859      9.029479
  Cl      1.295170     -6.863780      9.379451
  C      -1.234247     -6.058978     10.074984
  C      -0.913322     -6.159503     11.517280
  O      -0.113356     -6.949201     12.000728
  C      -1.584604     -5.188719     12.513724
  O      -2.179553     -4.176324     12.213041
  C      -2.489076     -5.624117      9.674862
  C      -2.878702     -5.568972      8.321708
  C      -4.180787     -5.138617      8.023756
  O      -4.618919     -4.906174      6.859230
  H      -4.470149     -2.316888      0.730896
  H      -5.702300      3.976499      3.174284
  H      -4.818939      0.766824      4.593113
  H      -4.436067     -0.777830      6.088310
  H      -6.371089     -3.214250      5.937333
  H     -10.221304      0.139658      1.342502
  H      -8.779637     -3.091751      1.657536
  H      -6.651110     -6.016809      1.857173
  H       0.057130     -6.701436      6.967580
  H      -1.390993     -5.495777     13.569226
  H      -3.216727     -5.313328     10.424005
  H      -4.898578     -5.004235      8.849496
  N      -2.026160     -3.720818      4.820492
  H      -1.611866     -2.872554      4.416012
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.027778417653
  N      -3.854821     -3.462511      3.078188
  C      -3.633120     -4.299400      1.905588
  C      -2.753348     -5.476828      2.257423
  N      -3.287429     -6.202450      3.447422
  C      -4.590496     -6.871194      3.122174
  C      -5.624476     -6.475497      4.170220
  N      -5.563807     -5.039366      4.389581
  Mo     -3.578700     -4.538587      5.029339
  N      -2.393683     -6.058641      5.979175
  C      -1.463453     -6.648217      5.024401
  C      -2.297161     -7.223459      3.915631
  H      -0.889491     -7.469910      5.475210
  H      -0.752946     -5.878704      4.666406
  H      -2.855958     -8.077340      4.315704
  H      -1.691072     -7.572494      3.067081
  H      -6.631819     -6.808348      3.879358
  H      -5.392041     -6.995107      5.118388
  H      -4.900028     -6.557263      2.120623
  H      -4.446303     -7.958840      3.092527
  H      -3.114691     -3.735274      1.114458
  H      -4.592728     -4.628186      1.469738
  H      -1.743147     -5.129490      2.511758
  H      -2.682937     -6.173229      1.406549
  C      -4.227098     -2.191661      2.891715
  C      -4.535135     -1.685102      1.588194
  C      -4.930014     -0.384091      1.374647
  Cl     -5.227465      0.091586     -0.251650
  C      -5.047839      0.562891      2.447938
  C      -5.574063      1.934224      2.287597
  O      -6.351670      2.288823      1.410155
  C      -5.105230      3.044462      3.253039
  O      -4.162027      2.967920      4.010787
  C      -4.735080      0.099827      3.711431
  C      -4.365021     -1.241306      3.982625
  C      -4.294330     -1.575782      5.340750
  O      -4.169070     -2.736398      5.848690
  C      -6.594506     -4.181355      4.043964
  C      -6.886473     -3.173871      4.993161
  C      -7.728138     -2.107104      4.727734
  Cl     -7.888857     -0.909240      5.967080
  C      -8.373198     -1.988588      3.473752
  C      -9.209742     -0.838518      3.068718
  O      -9.799544     -0.081288      3.829790
  C      -9.289150     -0.472413      1.571750
  O      -8.418163     -0.721012      0.765682
  C      -8.204758     -3.059431      2.592803
  C      -7.376565     -4.162730      2.838099
  C      -7.360022     -5.175836      1.761934
  O      -8.072719     -5.128113      0.768736
  C      -1.994780     -6.003014      7.276219
  C      -0.696300     -6.408268      7.687945
  C      -0.325362     -6.432340      9.022043
  Cl      1.309756     -6.848213      9.362475
  C      -1.224324     -6.072825     10.073251
  C      -0.898667     -6.188611     11.513248
  O      -0.090758     -6.978080     11.983627
  C      -1.569874     -5.231700     12.522794
  O      -2.179441     -4.224628     12.234498
  C      -2.483392     -5.642329      9.681258
  C      -2.876570     -5.573043      8.330154
  C      -4.180413     -5.142362      8.036566
  O      -4.610750     -4.888513      6.874968
  H      -4.492889     -2.340556      0.723424
  H      -5.722726      3.966970      3.136570
  H      -4.833002      0.771611      4.563290
  H      -4.453367     -0.768826      6.071761
  H      -6.428948     -3.251786      5.974532
  H     -10.141372      0.213690      1.353817
  H      -8.730977     -3.061107      1.638167
  H      -6.663573     -6.028774      1.877274
  H       0.064174     -6.666573      6.956861
  H      -1.370769     -5.547480     13.574423
  H      -3.210835     -5.344673     10.435714
  H      -4.902327     -5.023880      8.861013
  N      -2.036980     -3.694082      4.825928
  H      -1.617096     -2.847603      4.424033
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.028082908560
  N      -3.874012     -3.458289      3.098472
  C      -3.649698     -4.289471      1.920643
  C      -2.773582     -5.469849      2.269761
  N      -3.309289     -6.190025      3.461510
  C      -4.617896     -6.850834      3.143872
  C      -5.636823     -6.466175      4.209958
  N      -5.579261     -5.030086      4.428616
  Mo     -3.589868     -4.519817      5.044228
  N      -2.403326     -6.043083      5.982647
  C      -1.480768     -6.639543      5.024058
  C      -2.325738     -7.216508      3.926835
  H      -0.905779     -7.459547      5.475949
  H      -0.770701     -5.875196      4.654574
  H      -2.889255     -8.062166      4.338123
  H      -1.730468     -7.575492      3.074903
  H      -6.645700     -6.802815      3.929553
  H      -5.389666     -6.986895      5.153872
  H      -4.943132     -6.520985      2.152409
  H      -4.475932     -7.938370      3.095613
  H      -3.128928     -3.717919      1.136535
  H      -4.608460     -4.613263      1.479959
  H      -1.763398     -5.123448      2.526473
  H      -2.701865     -6.169290      1.421900
  C      -4.249628     -2.187193      2.908111
  C      -4.562258     -1.687621      1.603565
  C      -4.951112     -0.385090      1.384627
  Cl     -5.242809      0.085156     -0.243556
  C      -5.063704      0.566563      2.453439
  C      -5.583300      1.939667      2.287798
  O      -6.361782      2.293567      1.410788
  C      -5.111981      3.050691      3.250975
  O      -4.150302      2.982841      3.985639
  C      -4.751623      0.108523      3.718947
  C      -4.384922     -1.232805      3.994956
  C      -4.311944     -1.562768      5.353671
  O      -4.191325     -2.724910      5.858525
  C      -6.607242     -4.175990      4.061225
  C      -6.923359     -3.167711      5.000932
  C      -7.754882     -2.099642      4.706264
  Cl     -7.948472     -0.896930      5.935792
  C      -8.363180     -1.985584      3.433617
  C      -9.185255     -0.834826      3.001982
  O      -9.794664     -0.074590      3.744373
  C      -9.237645     -0.483394      1.500099
  O      -8.379611     -0.784552      0.698799
  C      -8.168223     -3.056168      2.558285
  C      -7.349816     -4.160294      2.831720
  C      -7.302563     -5.182770      1.765499
  O      -7.939695     -5.112835      0.723403
  C      -1.992012     -5.995571      7.277370
  C      -0.686847     -6.395061      7.673443
  C      -0.304911     -6.434514      9.004293
  Cl      1.336342     -6.842148      9.326239
  C      -1.198054     -6.097170     10.066153
  C      -0.859773     -6.231340     11.501522
  O      -0.044061     -7.024058     11.952684
  C      -1.526116     -5.292009     12.530432
  O      -2.130602     -4.276783     12.261637
  C      -2.463388     -5.670325      9.689654
  C      -2.867076     -5.583940      8.343147
  C      -4.174336     -5.152440      8.061310
  O      -4.601253     -4.874574      6.905452
  H      -4.524974     -2.348019      0.742610
  H      -5.705110      3.985108      3.108283
  H      -4.844987      0.784513      4.567758
  H      -4.460343     -0.756514      6.087669
  H      -6.487617     -3.238874      5.992741
  H     -10.103842      0.173215      1.249668
  H      -8.663575     -3.058864      1.587313
  H      -6.658889     -6.067830      1.938237
  H       0.071185     -6.636091      6.934247
  H      -1.293353     -5.606029     13.575394
  H      -3.186620     -5.387575     10.453561
  H      -4.898521     -5.053577      8.886238
  N      -2.052888     -3.670285      4.838136
  H      -1.634632     -2.822946      4.436783
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.028400045601
  N      -3.868559     -3.461342      3.097272
  C      -3.636301     -4.288418      1.917441
  C      -2.759525     -5.467494      2.266235
  N      -3.300627     -6.188819      3.454938
  C      -4.608252     -6.846550      3.130281
  C      -5.628469     -6.469262      4.196582
  N      -5.574624     -5.034886      4.423467
  Mo     -3.586917     -4.519675      5.039377
  N      -2.400907     -6.040831      5.980821
  C      -1.476091     -6.638534      5.025067
  C      -2.320771     -7.216787      3.925709
  H      -0.901452     -7.457652      5.478688
  H      -0.765638     -5.874019      4.656316
  H      -2.888675     -8.059476      4.337065
  H      -1.724448     -7.579900      3.076100
  H      -6.636776     -6.806521      3.914039
  H      -5.380225     -6.994217      5.137570
  H      -4.931713     -6.507903      2.141319
  H      -4.466409     -7.933627      3.073017
  H      -3.114321     -3.711736      1.137865
  H      -4.592935     -4.613585      1.472882
  H      -1.750191     -5.121040      2.526347
  H      -2.685383     -6.165446      1.417330
  C      -4.248025     -2.192263      2.902969
  C      -4.550081     -1.694981      1.595349
  C      -4.939483     -0.393316      1.371231
  Cl     -5.216950      0.074139     -0.260189
  C      -5.064420      0.559354      2.437715
  C      -5.586849      1.930930      2.266363
  O      -6.359869      2.281738      1.383342
  C      -5.125182      3.044203      3.231564
  O      -4.176101      2.975800      3.982459
  C      -4.762534      0.103487      3.706738
  C      -4.395077     -1.236731      3.986795
  C      -4.332852     -1.566759      5.346082
  O      -4.208215     -2.729364      5.849815
  C      -6.605757     -4.181166      4.064737
  C      -6.905214     -3.168377      5.005050
  C      -7.734136     -2.096357      4.716612
  Cl     -7.909069     -0.889797      5.945153
  C      -8.355079     -1.981307      3.450103
  C      -9.179818     -0.828501      3.028496
  O      -9.762019     -0.056206      3.780265
  C      -9.228308     -0.461345      1.530362
  O      -8.375164     -0.764254      0.724516
  C      -8.172346     -3.053412      2.573619
  C      -7.360030     -4.163325      2.842660
  C      -7.342776     -5.196811      1.785964
  O      -7.961732     -5.109028      0.734113
  C      -1.991160     -5.992149      7.276836
  C      -0.684521     -6.384175      7.675339
  C      -0.305450     -6.424321      9.007058
  Cl      1.337829     -6.822071      9.331576
  C      -1.202858     -6.094032     10.067675
  C      -0.867670     -6.229917     11.503603
  O      -0.053196     -7.023420     11.955720
  C      -1.543590     -5.298339     12.533151
  O      -2.155881     -4.287292     12.266100
  C      -2.469272     -5.671875      9.688776
  C      -2.869515     -5.584852      8.341665
  C      -4.176825     -5.154984      8.056843
  O      -4.599525     -4.873920      6.900833
  H      -4.504362     -2.355683      0.734872
  H      -5.732328      3.971108      3.097860
  H      -4.865025      0.779863      4.554174
  H      -4.487414     -0.761741      6.080023
  H      -6.454659     -3.236769      5.990605
  H     -10.082688      0.214384      1.289964
  H      -8.679625     -3.057054      1.609006
  H      -6.742802     -6.109169      1.976462
  H       0.077199     -6.618983      6.937839
  H      -1.319667     -5.619771     13.577961
  H      -3.195740     -5.393673     10.451379
  H      -4.905414     -5.061390      8.878673
  N      -2.050760     -3.665565      4.840731
  H      -1.639881     -2.814275      4.439580
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.028486207008
  N      -3.869968     -3.462693      3.101914
  C      -3.632892     -4.286273      1.920118
  C      -2.757874     -5.466388      2.268300
  N      -3.301738     -6.186306      3.455571
  C      -4.609692     -6.841427      3.128778
  C      -5.625986     -6.472602      4.202303
  N      -5.579166     -5.038196      4.431404
  Mo     -3.591757     -4.515484      5.041500
  N      -2.403598     -6.036253      5.981886
  C      -1.478807     -6.635525      5.025981
  C      -2.326748     -7.216354      3.930713
  H      -0.902069     -7.452231      5.481261
  H      -0.769982     -5.871464      4.652935
  H      -2.899550     -8.053204      4.347316
  H      -1.734233     -7.587869      3.081898
  H      -6.634342     -6.814751      3.926302
  H      -5.368678     -6.997940      5.140478
  H      -4.937726     -6.492073      2.145225
  H      -4.466534     -7.927703      3.059319
  H      -3.107415     -3.707167      1.144942
  H      -4.589038     -4.608754      1.472398
  H      -1.747396     -5.123225      2.528133
  H      -2.686483     -6.163502      1.418396
  C      -4.250005     -2.193598      2.906010
  C      -4.545546     -1.695867      1.597098
  C      -4.929990     -0.392990      1.370507
  Cl     -5.198949      0.074569     -0.262250
  C      -5.057805      0.560673      2.435422
  C      -5.576411      1.933591      2.260793
  O      -6.345683      2.285523      1.375051
  C      -5.117456      3.045593      3.228786
  O      -4.163186      2.980146      3.973316
  C      -4.764778      0.104374      3.706435
  C      -4.401326     -1.236595      3.988496
  C      -4.348418     -1.566093      5.347952
  O      -4.227452     -2.729664      5.850755
  C      -6.611017     -4.187276      4.068377
  C      -6.909033     -3.171830      5.006360
  C      -7.733436     -2.097259      4.714685
  Cl     -7.908312     -0.890132      5.942778
  C      -8.349069     -1.979559      3.445649
  C      -9.171852     -0.825795      3.022939
  O      -9.763803     -0.058748      3.772587
  C      -9.235210     -0.469467      1.522895
  O      -8.386311     -0.769041      0.711444
  C      -8.164668     -3.051503      2.568976
  C      -7.360712     -4.166338      2.842638
  C      -7.355580     -5.204535      1.790228
  O      -7.923263     -5.087680      0.712373
  C      -1.989156     -5.986383      7.276523
  C      -0.678625     -6.369587      7.670307
  C      -0.296573     -6.412756      9.001096
  Cl      1.350666     -6.798820      9.320721
  C      -1.194137     -6.093967     10.065163
  C      -0.855477     -6.235164     11.499522
  O      -0.032294     -7.023028     11.945773
  C      -1.531223     -5.309218     12.534075
  O      -2.175808     -4.317079     12.272019
  C      -2.464022     -5.677254      9.690567
  C      -2.866667     -5.587154      8.344901
  C      -4.175226     -5.157784      8.062808
  O      -4.598365     -4.867838      6.909796
  H      -4.499528     -2.355995      0.736318
  H      -5.714154      3.977395      3.081847
  H      -4.871224      0.780730      4.553376
  H      -4.508104     -0.761884      6.081397
  H      -6.458901     -3.239240      5.992224
  H     -10.090045      0.208404      1.289662
  H      -8.668503     -3.053651      1.602576
  H      -6.826037     -6.152512      2.012364
  H       0.083392     -6.595842      6.930154
  H      -1.330589     -5.652344     13.576920
  H      -3.190623     -5.406236     10.455728
  H      -4.905055     -5.071272      8.884516
  N      -2.059605     -3.655178      4.847465
  H      -1.654264     -2.800888      4.446721
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.028697054852
  N      -3.880950     -3.462846      3.117231
  C      -3.642167     -4.281432      1.931401
  C      -2.772277     -5.466198      2.275802
  N      -3.317780     -6.182956      3.462113
  C      -4.628258     -6.833347      3.136866
  C      -5.633207     -6.475818      4.226116
  N      -5.595731     -5.040327      4.453836
  Mo     -3.607340     -4.509364      5.051651
  N      -2.414032     -6.031437      5.985767
  C      -1.493378     -6.634052      5.025963
  C      -2.350591     -7.217435      3.941085
  H      -0.912502     -7.447483      5.481909
  H      -0.787874     -5.871488      4.643347
  H      -2.930897     -8.043784      4.368481
  H      -1.768123     -7.603535      3.091574
  H      -6.642747     -6.825795      3.966098
  H      -5.357847     -6.999258      5.160079
  H      -4.968020     -6.467729      2.163378
  H      -4.483969     -7.918273      3.048394
  H      -3.111030     -3.700661      1.161826
  H      -4.599846     -4.596067      1.481417
  H      -1.758017     -5.131686      2.531667
  H      -2.710526     -6.161504      1.423479
  C      -4.259162     -2.192074      2.921870
  C      -4.549831     -1.691280      1.612972
  C      -4.925437     -0.385602      1.386105
  Cl     -5.188178      0.084730     -0.246904
  C      -5.051100      0.568448      2.450235
  C      -5.561567      1.944764      2.275122
  O      -6.319955      2.304041      1.383256
  C      -5.093570      3.053613      3.242600
  O      -4.162436      2.969025      4.014002
  C      -4.766889      0.109479      3.722246
  C      -4.410826     -1.233597      4.004346
  C      -4.367052     -1.562790      5.363688
  O      -4.254374     -2.728170      5.864316
  C      -6.623332     -4.193884      4.070212
  C      -6.928962     -3.168970      4.995542
  C      -7.742794     -2.092224      4.684001
  Cl     -7.930799     -0.877591      5.903017
  C      -8.336496     -1.977469      3.403970
  C      -9.152228     -0.825358      2.964174
  O      -9.763968     -0.060057      3.699784
  C      -9.218647     -0.491503      1.459280
  O      -8.373711     -0.801648      0.647727
  C      -8.139949     -3.054029      2.534983
  C      -7.351897     -4.174549      2.830235
  C      -7.346898     -5.221116      1.785716
  O      -7.814733     -5.069646      0.664729
  C      -1.987250     -5.979751      7.276111
  C      -0.670075     -6.351611      7.657405
  C      -0.278339     -6.399484      8.985217
  Cl      1.375350     -6.770175      9.291175
  C      -1.171168     -6.096356     10.058005
  C      -0.820925     -6.245464     11.488456
  O       0.010330     -7.031484     11.923154
  C      -1.497358     -5.333681     12.534961
  O      -2.138622     -4.335718     12.287150
  C      -2.447514     -5.687085      9.694934
  C      -2.858995     -5.592013      8.353033
  C      -4.170199     -5.162220      8.080284
  O      -4.599425     -4.858029      6.933879
  H      -4.509071     -2.349112      0.750406
  H      -5.710894      3.976448      3.125798
  H      -4.874306      0.785161      4.569685
  H      -4.530892     -0.759614      6.096947
  H      -6.492180     -3.230593      5.987774
  H     -10.080269      0.175846      1.219580
  H      -8.625705     -3.057738      1.559342
  H      -6.933872     -6.212682      2.058615
  H       0.088618     -6.566523      6.910006
  H      -1.265022     -5.671378     13.573249
  H      -3.170953     -5.426423     10.466733
  H      -4.897947     -5.085046      8.905055
  N      -2.080545     -3.642149      4.859627
  H      -1.681968     -2.784626      4.458623
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.028978858407
  N      -3.899552     -3.457884      3.136610
  C      -3.667794     -4.273777      1.946639
  C      -2.801021     -5.463428      2.283150
  N      -3.343418     -6.179688      3.470181
  C      -4.657450     -6.826302      3.151253
  C      -5.648180     -6.474402      4.254726
  N      -5.612651     -5.038158      4.480079
  Mo     -3.621587     -4.507077      5.065857
  N      -2.421411     -6.031169      5.988923
  C      -1.510098     -6.635746      5.021050
  C      -2.378536     -7.217832      3.945128
  H      -0.926222     -7.449322      5.472773
  H      -0.807191     -5.874438      4.631216
  H      -2.960812     -8.039221      4.379631
  H      -1.805518     -7.610379      3.092094
  H      -6.660353     -6.827613      4.010283
  H      -5.357642     -6.996060      5.184983
  H      -5.008827     -6.451751      2.185163
  H      -4.514554     -7.910565      3.051871
  H      -3.136910     -3.692741      1.177161
  H      -4.628869     -4.582636      1.500397
  H      -1.782936     -5.135939      2.532579
  H      -2.749650     -6.155923      1.427626
  C      -4.274800     -2.185217      2.945631
  C      -4.566425     -1.679704      1.638823
  C      -4.937426     -0.371944      1.415888
  Cl     -5.197823      0.103995     -0.216128
  C      -5.058678      0.580030      2.482254
  C      -5.563845      1.959095      2.311448
  O      -6.324226      2.323524      1.423489
  C      -5.093533      3.062240      3.284637
  O      -4.157151      2.974806      4.049372
  C      -4.775343      0.116337      3.752753
  C      -4.422551     -1.228481      4.030718
  C      -4.377834     -1.560751      5.389534
  O      -4.266316     -2.727619      5.887100
  C      -6.632161     -4.194911      4.071119
  C      -6.949299     -3.153557      4.973913
  C      -7.757436     -2.081972      4.632397
  Cl     -7.963992     -0.847520      5.828617
  C      -8.332932     -1.987932      3.342318
  C      -9.149168     -0.846678      2.876325
  O      -9.746087     -0.055648      3.596904
  C      -9.170613     -0.512227      1.370118
  O      -8.306193     -0.827657      0.581232
  C      -8.121488     -3.077878      2.492919
  C      -7.340190     -4.194531      2.819271
  C      -7.316479     -5.256805      1.790498
  O      -7.719478     -5.106950      0.644246
  C      -1.982018     -5.978864      7.274933
  C      -0.660698     -6.348038      7.643718
  C      -0.257599     -6.397274      8.968141
  Cl      1.399777     -6.763615      9.259231
  C      -1.142050     -6.098931     10.049361
  C      -0.779360     -6.250472     11.476409
  O       0.056767     -7.035972     11.902701
  C      -1.452066     -5.345751     12.531596
  O      -2.098078     -4.348564     12.293004
  C      -2.422607     -5.691819      9.698090
  C      -2.845204     -5.594787      8.359910
  C      -4.158676     -5.164290      8.099209
  O      -4.598860     -4.854172      6.958401
  H      -4.530200     -2.333934      0.773186
  H      -5.701891      3.990558      3.163698
  H      -4.880233      0.789679      4.602458
  H      -4.540436     -0.758985      6.124672
  H      -6.527953     -3.199492      5.973706
  H     -10.011629      0.174552      1.112243
  H      -8.589882     -3.095883      1.509105
  H      -6.949328     -6.257249      2.098073
  H       0.091671     -6.559760      6.889009
  H      -1.206618     -5.684915     13.566461
  H      -3.139961     -5.434305     10.476642
  H      -4.879039     -5.089448      8.930736
  N      -2.094935     -3.638579      4.867305
  H      -1.697339     -2.781118      4.465144
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.029191653159
  N      -3.912920     -3.447181      3.152282
  C      -3.684774     -4.258754      1.958280
  C      -2.820113     -5.451875      2.288289
  N      -3.362764     -6.169595      3.473504
  C      -4.679264     -6.809904      3.155211
  C      -5.655976     -6.470119      4.273625
  N      -5.626991     -5.034371      4.504198
  Mo     -3.633319     -4.500145      5.077789
  N      -2.427392     -6.027433      5.989911
  C      -1.524306     -6.632528      5.014619
  C      -2.401747     -7.212460      3.944577
  H      -0.939038     -7.447281      5.462184
  H      -0.822454     -5.872797      4.620207
  H      -2.986224     -8.030016      4.383573
  H      -1.835850     -7.609723      3.088996
  H      -6.669948     -6.829415      4.045751
  H      -5.347034     -6.991919      5.197459
  H      -5.039366     -6.421356      2.198127
  H      -4.538216     -7.892845      3.039123
  H      -3.153622     -3.675471      1.190542
  H      -4.647233     -4.563265      1.512525
  H      -1.799767     -5.129484      2.535026
  H      -2.774388     -6.140433      1.429094
  C      -4.279725     -2.171692      2.965964
  C      -4.559695     -1.658387      1.659923
  C      -4.916742     -0.346341      1.439923
  Cl     -5.157835      0.139615     -0.192137
  C      -5.038396      0.602017      2.509502
  C      -5.532019      1.985528      2.340986
  O      -6.285679      2.358639      1.450974
  C      -5.060348      3.081123      3.322269
  O      -4.120164      2.988499      4.081600
  C      -4.767120      0.130277      3.779625
  C      -4.426013     -1.218331      4.054099
  C      -4.391839     -1.557008      5.412183
  O      -4.284956     -2.725946      5.906686
  C      -6.643020     -4.197504      4.075570
  C      -6.968226     -3.141041      4.957300
  C      -7.772574     -2.075192      4.590686
  Cl     -7.991965     -0.822299      5.765508
  C      -8.334925     -2.001842      3.293539
  C      -9.151138     -0.871318      2.802661
  O      -9.752015     -0.067740      3.505829
  C      -9.179738     -0.571893      1.289108
  O      -8.324602     -0.913263      0.501063
  C      -8.115005     -3.106130      2.464345
  C      -7.341512     -4.219765      2.818839
  C      -7.322726     -5.306877      1.815679
  O      -7.648924     -5.160868      0.644672
  C      -1.978434     -5.976167      7.273057
  C      -0.653798     -6.342971      7.631895
  C      -0.242329     -6.395415      8.953747
  Cl      1.417892     -6.757706      9.233209
  C      -1.120793     -6.104126     10.041540
  C      -0.748706     -6.260849     11.465575
  O       0.093526     -7.044605     11.882954
  C      -1.417832     -5.363940     12.529927
  O      -2.068494     -4.367571     12.301057
  C      -2.404737     -5.699218      9.699886
  C      -2.835474     -5.597743      8.364638
  C      -4.150796     -5.167511      8.114188
  O      -4.598858     -4.849070      6.978923
  H      -4.523277     -2.308271      0.790813
  H      -5.647848      4.020603      3.186255
  H      -4.872947      0.800151      4.631851
  H      -4.556170     -0.757124      6.149176
  H      -6.556482     -3.171277      5.961765
  H     -10.025292      0.104590      1.019266
  H      -8.573973     -3.139654      1.476529
  H      -7.038675     -6.320814      2.167681
  H       0.093887     -6.549617      6.871436
  H      -1.159760     -5.704962     13.560998
  H      -3.117726     -5.446709     10.483950
  H      -4.865305     -5.098669      8.951255
  N      -2.108120     -3.627512      4.879767
  H      -1.710965     -2.769164      4.479287
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.029395882002
  N      -3.941138     -3.437363      3.173657
  C      -3.721683     -4.245438      1.975380
  C      -2.856916     -5.441434      2.295467
  N      -3.393662     -6.161731      3.480884
  C      -4.713010     -6.797960      3.169487
  C      -5.668154     -6.472393      4.309463
  N      -5.649997     -5.036072      4.540560
  Mo     -3.652886     -4.497196      5.096326
  N      -2.435233     -6.026588      5.992626
  C      -1.543408     -6.628984      5.005605
  C      -2.432535     -7.207620      3.944175
  H      -0.953476     -7.444481      5.445917
  H      -0.845562     -5.869032      4.604771
  H      -3.015364     -8.023260      4.389105
  H      -1.875657     -7.607617      3.083946
  H      -6.683486     -6.844422      4.111157
  H      -5.328863     -6.988291      5.225447
  H      -5.087448     -6.395901      2.223658
  H      -4.572836     -7.879121      3.035337
  H      -3.193559     -3.661095      1.206466
  H      -4.687320     -4.546042      1.534262
  H      -1.833522     -5.123441      2.534835
  H      -2.820012     -6.125334      1.431918
  C      -4.299213     -2.158731      2.994876
  C      -4.574785     -1.636359      1.691473
  C      -4.923113     -0.321078      1.478221
  Cl     -5.158434      0.175776     -0.151740
  C      -5.042657      0.621863      2.552867
  C      -5.531243      2.007755      2.390623
  O      -6.283314      2.387158      1.501992
  C      -5.057568      3.097214      3.378107
  O      -4.116292      2.998788      4.135274
  C      -4.776590      0.140860      3.820453
  C      -4.442442     -1.210906      4.088124
  C      -4.416049     -1.557895      5.444697
  O      -4.311768     -2.728479      5.936348
  C      -6.657601     -4.206462      4.081462
  C      -6.986824     -3.126651      4.932535
  C      -7.772110     -2.060462      4.529209
  Cl     -8.002533     -0.783315      5.675851
  C      -8.303327     -2.005520      3.218349
  C      -9.095342     -0.876789      2.686415
  O      -9.708870     -0.056557      3.358829
  C      -9.105364     -0.617517      1.165035
  O      -8.245796     -0.987663      0.394843
  C      -8.080878     -3.131101      2.417577
  C      -7.336679     -4.250617      2.814004
  C      -7.329848     -5.363439      1.838088
  O      -7.552052     -5.220993      0.642515
  C      -1.972175     -5.974695      7.270720
  C      -0.642990     -6.338914      7.614444
  C      -0.217876     -6.392774      8.932058
  Cl      1.446101     -6.750846      9.193435
  C      -1.086031     -6.106875     10.029492
  C      -0.699339     -6.266569     11.449318
  O       0.151155     -7.047034     11.855994
  C      -1.361776     -5.376819     12.524288
  O      -2.022724     -4.384790     12.306468
  C      -2.374693     -5.704943      9.702169
  C      -2.819164     -5.600933      8.371433
  C      -4.137812     -5.172933      8.136838
  O      -4.600776     -4.849037      7.009035
  H      -4.542441     -2.280634      0.817991
  H      -5.635072      4.042229      3.238160
  H      -4.882880      0.805359      4.676777
  H      -4.585222     -0.760590      6.183574
  H      -6.594799     -3.141194      5.945210
  H      -9.948767      0.050055      0.867462
  H      -8.519147     -3.177279      1.420975
  H      -7.172217     -6.388845      2.235678
  H       0.096249     -6.542290      6.844954
  H      -1.093017     -5.722478     13.551020
  H      -3.080137     -5.456809     10.494392
  H      -4.841685     -5.110259      8.983396
  N      -2.131853     -3.619234      4.895127
  H      -1.735588     -2.760366      4.495028
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.029589249293
  N      -3.982984     -3.418109      3.206266
  C      -3.777528     -4.217546      1.999956
  C      -2.912123     -5.418312      2.302349
  N      -3.437366     -6.148522      3.485757
  C      -4.759701     -6.783653      3.183490
  C      -5.690597     -6.475153      4.348246
  N      -5.685846     -5.037403      4.578735
  Mo     -3.686454     -4.501070      5.120133
  N      -2.447945     -6.030229      5.992240
  C      -1.570823     -6.624280      4.987725
  C      -2.471702     -7.196811      3.933389
  H      -0.974527     -7.442761      5.414672
  H      -0.878850     -5.860970      4.583029
  H      -3.048587     -8.015196      4.381239
  H      -1.923985     -7.592669      3.065404
  H      -6.705675     -6.863706      4.185107
  H      -5.314819     -6.981098      5.254972
  H      -5.150492     -6.369720      2.249260
  H      -4.619598     -7.862689      3.030996
  H      -3.253225     -3.630325      1.230964
  H      -4.747170     -4.510848      1.563440
  H      -1.885627     -5.104612      2.533472
  H      -2.884938     -6.092930      1.431006
  C      -4.317772     -2.131015      3.045032
  C      -4.586874     -1.587964      1.748598
  C      -4.915498     -0.265259      1.552527
  Cl     -5.145095      0.255870     -0.071037
  C      -5.021596      0.665045      2.639593
  C      -5.495700      2.057506      2.495218
  O      -6.247319      2.453795      1.613532
  C      -5.008699      3.131070      3.493808
  O      -4.074622      3.009792      4.256510
  C      -4.759810      0.163495      3.899927
  C      -4.443486     -1.195693      4.150635
  C      -4.421807     -1.558110      5.503897
  O      -4.327684     -2.731122      5.989931
  C      -6.678008     -4.216143      4.078181
  C      -6.999065     -3.093560      4.874952
  C      -7.765322     -2.036224      4.416905
  Cl     -7.998571     -0.711520      5.508059
  C      -8.276231     -2.030896      3.097220
  C      -9.041790     -0.916058      2.502517
  O      -9.649366     -0.054563      3.127344
  C      -9.046162     -0.737595      0.969258
  O      -8.188197     -1.157937      0.222716
  C      -8.063444     -3.196791      2.350911
  C      -7.348406     -4.311399      2.808863
  C      -7.366242     -5.471738      1.888248
  O      -7.514284     -5.372671      0.677259
  C      -1.968750     -5.976692      7.263041
  C      -0.635446     -6.342365      7.588347
  C      -0.191435     -6.390552      8.899934
  Cl      1.475497     -6.749776      9.138355
  C      -1.044031     -6.099394     10.008453
  C      -0.637911     -6.252209     11.423727
  O       0.222692     -7.025723     11.822434
  C      -1.289936     -5.362133     12.505557
  O      -1.958666     -4.373926     12.294317
  C      -2.337792     -5.700769      9.698452
  C      -2.802269     -5.601805      8.373482
  C      -4.127915     -5.186506      8.159307
  O      -4.616487     -4.871870      7.038678
  H      -4.566566     -2.221137      0.866808
  H      -5.577517      4.083201      3.367340
  H      -4.856810      0.818051      4.765020
  H      -4.586829     -0.763518      6.247025
  H      -6.620623     -3.071393      5.892753
  H      -9.881857     -0.078024      0.634458
  H      -8.490497     -3.276684      1.351637
  H      -7.306391     -6.483554      2.346958
  H       0.090274     -6.551007      6.807336
  H      -1.008193     -5.706024     13.529346
  H      -3.032030     -5.452131     10.500417
  H      -4.815264     -5.129311      9.019720
  N      -2.168261     -3.619433      4.913289
  H      -1.776469     -2.758455      4.513271
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.029703643659
  N      -3.988648     -3.413228      3.206066
  C      -3.782635     -4.211148      1.998923
  C      -2.914943     -5.409809      2.300660
  N      -3.439125     -6.142366      3.483747
  C      -4.761374     -6.778867      3.183975
  C      -5.688562     -6.473797      4.352015
  N      -5.688106     -5.036158      4.582094
  Mo     -3.687964     -4.499696      5.120760
  N      -2.447578     -6.028745      5.989007
  C      -1.570694     -6.619884      4.983760
  C      -2.470882     -7.190157      3.926784
  H      -0.975036     -7.440199      5.408144
  H      -0.877847     -5.855965      4.581632
  H      -3.045058     -8.012426      4.370944
  H      -1.920960     -7.579995      3.057537
  H      -6.702487     -6.867179      4.194022
  H      -5.305182     -6.976966      5.257221
  H      -5.154099     -6.364967      2.250448
  H      -4.621291     -7.857696      3.029844
  H      -3.259815     -3.622030      1.230415
  H      -4.750864     -4.506833      1.560484
  H      -1.890698     -5.090954      2.535452
  H      -2.881335     -6.085228      1.430395
  C      -4.317747     -2.124032      3.047435
  C      -4.586242     -1.576986      1.752290
  C      -4.909434     -0.252355      1.560063
  Cl     -5.138597      0.274164     -0.061678
  C      -5.010340      0.675219      2.650110
  C      -5.479267      2.069612      2.509482
  O      -6.226399      2.470947      1.626087
  C      -4.987654      3.139179      3.509534
  O      -4.059646      3.009313      4.278283
  C      -4.749866      0.169394      3.908810
  C      -4.439128     -1.191817      4.155874
  C      -4.419209     -1.557579      5.508330
  O      -4.329243     -2.731123      5.993111
  C      -6.681722     -4.217860      4.078601
  C      -7.001809     -3.090212      4.868698
  C      -7.771407     -2.037508      4.404338
  Cl     -8.011649     -0.708641      5.488423
  C      -8.284244     -2.043532      3.085321
  C      -9.046653     -0.931673      2.481111
  O      -9.646102     -0.059416      3.099043
  C      -9.041857     -0.762138      0.946963
  O      -8.176634     -1.183762      0.209677
  C      -8.075655     -3.216221      2.348908
  C      -7.359226     -4.326459      2.814329
  C      -7.391044     -5.499704      1.909775
  O      -7.562824     -5.417323      0.700905
  C      -1.969766     -5.977215      7.260459
  C      -0.636857     -6.344921      7.586016
  C      -0.192193     -6.392954      8.897347
  Cl      1.474140     -6.755132      9.135095
  C      -1.044109     -6.099261     10.005567
  C      -0.637987     -6.251183     11.421027
  O       0.222533     -7.024736     11.819885
  C      -1.287968     -5.358396     12.501743
  O      -1.952871     -4.367929     12.288901
  C      -2.337322     -5.699474      9.695627
  C      -2.802836     -5.600729      8.370863
  C      -4.130112     -5.189793      8.156965
  O      -4.618506     -4.880564      7.035090
  H      -4.568683     -2.209433      0.870104
  H      -5.553528      4.093613      3.387533
  H      -4.842074      0.822931      4.775200
  H      -4.581188     -0.763573      6.252885
  H      -6.620090     -3.059942      5.885016
  H      -9.869804     -0.097869      0.602916
  H      -8.509219     -3.305483      1.353233
  H      -7.317572     -6.504011      2.382161
  H       0.088535     -6.554820      6.805101
  H      -1.006476     -5.700179     13.526272
  H      -3.030988     -5.449778     10.497771
  H      -4.817780     -5.134944      9.017229
  N      -2.170606     -3.616299      4.916228
  H      -1.778982     -2.754548      4.517525
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.029771233538
  N      -4.004665     -3.408077      3.213117
  C      -3.802575     -4.202608      2.003036
  C      -2.930840     -5.398776      2.299940
  N      -3.449329     -6.133251      3.484725
  C      -4.772089     -6.771889      3.192661
  C      -5.688415     -6.473635      4.370428
  N      -5.697470     -5.035658      4.595547
  Mo     -3.696051     -4.496498      5.126177
  N      -2.451006     -6.024875      5.985686
  C      -1.575094     -6.612429      4.978217
  C      -2.477433     -7.180562      3.921278
  H      -0.977903     -7.433665      5.398486
  H      -0.883309     -5.847192      4.576575
  H      -3.048786     -8.005683      4.363688
  H      -1.928166     -7.565324      3.049371
  H      -6.700016     -6.877152      4.225854
  H      -5.287970     -6.970059      5.272040
  H      -5.173502     -6.354391      2.264279
  H      -4.631541     -7.849657      3.031496
  H      -3.284646     -3.609968      1.233964
  H      -4.771791     -4.500272      1.567308
  H      -1.908338     -5.074130      2.535295
  H      -2.893593     -6.075801      1.431387
  C      -4.326771     -2.116290      3.057705
  C      -4.593822     -1.564285      1.764382
  C      -4.907416     -0.236557      1.576471
  Cl     -5.133259      0.296108     -0.043478
  C      -5.000116      0.688342      2.669625
  C      -5.458736      2.086774      2.533497
  O      -6.205964      2.495127      1.653271
  C      -4.965360      3.147955      3.540780
  O      -4.042331      3.008306      4.313949
  C      -4.743313      0.177117      3.926869
  C      -4.441666     -1.187126      4.169390
  C      -4.425221     -1.556724      5.520884
  O      -4.342681     -2.732347      6.001659
  C      -6.690548     -4.223595      4.080113
  C      -7.007651     -3.084559      4.855312
  C      -7.773547     -2.035889      4.374774
  Cl     -8.020357     -0.695787      5.442677
  C      -8.281785     -2.058202      3.054087
  C      -9.032401     -0.948970      2.430889
  O      -9.616454     -0.055418      3.033225
  C      -9.010489     -0.799292      0.895305
  O      -8.139782     -1.235978      0.173422
  C      -8.077386     -3.241445      2.334331
  C      -7.367795     -4.348549      2.816679
  C      -7.416155     -5.538031      1.932952
  O      -7.589376     -5.475467      0.723237
  C      -1.969992     -5.975090      7.256200
  C      -0.635222     -6.340762      7.577259
  C      -0.185446     -6.389663      8.886736
  Cl      1.482415     -6.749295      9.117895
  C      -1.033962     -6.097945      9.997953
  C      -0.622876     -6.250626     11.411856
  O       0.237320     -7.026354     11.807262
  C      -1.273754     -5.362675     12.495557
  O      -1.938393     -4.371277     12.285989
  C      -2.328722     -5.699665      9.692764
  C      -2.799556     -5.600407      8.370139
  C      -4.130112     -5.195761      8.160179
  O      -4.620338     -4.890528      7.038652
  H      -4.581488     -2.195772      0.881523
  H      -5.529452      4.104442      3.426853
  H      -4.829108      0.829632      4.794611
  H      -4.582269     -0.764365      6.268289
  H      -6.626234     -3.041062      5.871040
  H      -9.824347     -0.127225      0.533626
  H      -8.512176     -3.343507      1.340386
  H      -7.356189     -6.533656      2.423868
  H       0.088490     -6.548090      6.794125
  H      -0.992275     -5.707040     13.519256
  H      -3.019920     -5.451741     10.497621
  H      -4.817557     -5.145791      9.020915
  N      -2.181652     -3.607362      4.923218
  H      -1.793374     -2.743514      4.525579
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.029801487907
  N      -4.007047     -3.407167      3.215062
  C      -3.809347     -4.200029      2.003644
  C      -2.934062     -5.394132      2.297494
  N      -3.448175     -6.131404      3.482694
  C      -4.769973     -6.773298      3.192326
  C      -5.687556     -6.473903      4.369047
  N      -5.699382     -5.035801      4.591819
  Mo     -3.697656     -4.500975      5.126782
  N      -2.451578     -6.028788      5.983413
  C      -1.572646     -6.612416      4.976431
  C      -2.472262     -7.177463      3.915217
  H      -0.975252     -7.434751      5.394175
  H      -0.880940     -5.844796      4.579163
  H      -3.041378     -8.006824      4.352310
  H      -1.920184     -7.555474      3.042152
  H      -6.698242     -6.879948      4.224636
  H      -5.285719     -6.967916      5.271384
  H      -5.171253     -6.357997      2.262828
  H      -4.628260     -7.851091      3.032911
  H      -3.295558     -3.606572      1.232534
  H      -4.780093     -4.499303      1.572025
  H      -1.912870     -5.065458      2.533236
  H      -2.894768     -6.071618      1.429563
  C      -4.325405     -2.114119      3.062988
  C      -4.595851     -1.558793      1.771878
  C      -4.908609     -0.230286      1.588274
  Cl     -5.143309      0.305411     -0.029444
  C      -4.995077      0.692331      2.683773
  C      -5.452428      2.091879      2.551829
  O      -6.196976      2.503507      1.670837
  C      -4.948385      3.152271      3.554165
  O      -4.020838      3.010589      4.321678
  C      -4.735359      0.177885      3.939199
  C      -4.436163     -1.187764      4.177553
  C      -4.419163     -1.560071      5.528326
  O      -4.341134     -2.737070      6.006466
  C      -6.692424     -4.224987      4.075034
  C      -7.004625     -3.081621      4.846262
  C      -7.772589     -2.035104      4.364188
  Cl     -8.015921     -0.690733      5.427066
  C      -8.286090     -2.063265      3.045446
  C      -9.033004     -0.953900      2.418081
  O      -9.613676     -0.054880      3.015533
  C      -9.009690     -0.811910      0.882199
  O      -8.133494     -1.244883      0.164608
  C      -8.088353     -3.251095      2.331799
  C      -7.376903     -4.356082      2.816024
  C      -7.430879     -5.549558      1.937839
  O      -7.646739     -5.495932      0.734686
  C      -1.972221     -5.978596      7.254310
  C      -0.638014     -6.345074      7.577261
  C      -0.188314     -6.390535      8.886722
  Cl      1.479007     -6.751546      9.119441
  C      -1.036591     -6.094069      9.997062
  C      -0.625638     -6.243090     11.411372
  O       0.235777     -7.016613     11.808432
  C      -1.272484     -5.347871     12.491087
  O      -1.931634     -4.353695     12.277103
  C      -2.330894     -5.695744      9.690374
  C      -2.801909     -5.600805      8.367594
  C      -4.133873     -5.201049      8.155906
  O      -4.624734     -4.905146      7.031992
  H      -4.588672     -2.189424      0.888364
  H      -5.506905      4.111983      3.439882
  H      -4.817430      0.828960      4.808243
  H      -4.571704     -0.768488      6.277460
  H      -6.619933     -3.033772      5.860332
  H      -9.828537     -0.149440      0.514082
  H      -8.529616     -3.359058      1.341342
  H      -7.328123     -6.541488      2.428646
  H       0.086058     -6.555488      6.795269
  H      -0.991518     -5.687830     13.516421
  H      -3.022169     -5.444969     10.494273
  H      -4.822132     -5.148443      9.015799
  N      -2.183656     -3.610158      4.926317
  H      -1.797951     -2.744686      4.529691
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.029836583108
  N      -4.010237     -3.406777      3.218416
  C      -3.814529     -4.197902      2.005715
  C      -2.938616     -5.391979      2.297744
  N      -3.451322     -6.129088      3.483219
  C      -4.773424     -6.770903      3.193580
  C      -5.688546     -6.473783      4.373070
  N      -5.704990     -5.035470      4.594556
  Mo     -3.702452     -4.500644      5.129441
  N      -2.455070     -6.028810      5.982845
  C      -1.575540     -6.611823      4.975359
  C      -2.475635     -7.175952      3.914596
  H      -0.977599     -7.433936      5.392618
  H      -0.884262     -5.843955      4.578021
  H      -3.045418     -8.004959      4.351462
  H      -1.924735     -7.553979      3.040804
  H      -6.698355     -6.883643      4.232476
  H      -5.282221     -6.965790      5.274435
  H      -5.177318     -6.352233      2.266867
  H      -4.631402     -7.847988      3.029909
  H      -3.301505     -3.604368      1.234353
  H      -4.786479     -4.496025      1.576273
  H      -1.917073     -5.063519      2.532232
  H      -2.901050     -6.069396      1.429689
  C      -4.326026     -2.112727      3.068525
  C      -4.595588     -1.554493      1.778574
  C      -4.902702     -0.224496      1.596635
  Cl     -5.136030      0.313746     -0.020450
  C      -4.984336      0.697239      2.693024
  C      -5.434270      2.099553      2.562946
  O      -6.177097      2.516565      1.683189
  C      -4.927658      3.154537      3.569469
  O      -4.000875      3.007370      4.336854
  C      -4.727422      0.180047      3.947867
  C      -4.434380     -1.187400      4.184537
  C      -4.421835     -1.561232      5.534817
  O      -4.350397     -2.739754      6.010809
  C      -6.697103     -4.227804      4.072215
  C      -7.011756     -3.081979      4.839091
  C      -7.779197     -2.037496      4.352447
  Cl     -8.026349     -0.690467      5.411068
  C      -8.289884     -2.069376      3.032483
  C      -9.037042     -0.962626      2.401056
  O      -9.619640     -0.061911      2.993964
  C      -9.014419     -0.827188      0.864803
  O      -8.134602     -1.256076      0.149084
  C      -8.090082     -3.259388      2.323266
  C      -7.379832     -4.363208      2.812464
  C      -7.434964     -5.560048      1.939077
  O      -7.645113     -5.511124      0.734628
  C      -1.973127     -5.977154      7.252756
  C      -0.637672     -6.340857      7.573531
  C      -0.185476     -6.385042      8.882138
  Cl      1.483164     -6.741853      9.112084
  C      -1.032145     -6.090307      9.994251
  C      -0.618043     -6.238804     11.407583
  O       0.245737     -7.010612     11.802805
  C      -1.264204     -5.344530     12.488179
  O      -1.925701     -4.351700     12.275198
  C      -2.327819     -5.694482      9.689819
  C      -2.801136     -5.600986      8.367994
  C      -4.134132     -5.203909      8.157718
  O      -4.626857     -4.909038      7.034302
  H      -4.592862     -2.183989      0.894295
  H      -5.482439      4.116648      3.457308
  H      -4.807415      0.830410      4.817634
  H      -4.572747     -0.770248      6.284774
  H      -6.630086     -3.030994      5.854122
  H      -9.838019     -0.172293      0.493593
  H      -8.529575     -3.371726      1.332479
  H      -7.339431     -6.550740      2.433929
  H       0.085719     -6.549822      6.790516
  H      -0.981836     -5.684591     13.513088
  H      -3.018199     -5.444739     10.494800
  H      -4.822061     -5.151830      9.017897
  N      -2.191009     -3.606204      4.932285
  H      -1.807350     -2.739383      4.536710
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5670590-Gkkx/orca E -7698.029887644134
  N      -4.024283     -3.403656      3.233167
  C      -3.836680     -4.189577      2.015838
  C      -2.958839     -5.384564      2.299264
  N      -3.465992     -6.123626      3.485202
  C      -4.788950     -6.765365      3.198794
  C      -5.696516     -6.473772      4.385488
  N      -5.722427     -5.035067      4.605270
  Mo     -3.717194     -4.502957      5.139856
  N      -2.463364     -6.031454      5.981433
  C      -1.585647     -6.611006      4.969478
  C      -2.489208     -7.172387      3.910684
  H      -0.985286     -7.433087      5.383144
  H      -0.896620     -5.841422      4.571890
  H      -3.058694     -8.001931      4.346971
  H      -1.942394     -7.548749      3.033678
  H      -6.704494     -6.892040      4.255907
  H      -5.278752     -6.960929      5.284093
  H      -5.199340     -6.339447      2.278480
  H      -4.646595     -7.840850      3.025745
  H      -3.327650     -3.594710      1.243153
  H      -4.812301     -4.484834      1.593383
  H      -1.935569     -5.057623      2.528110
  H      -2.928061     -6.059289      1.428790
  C      -4.334124     -2.107204      3.091314
  C      -4.605264     -1.540559      1.805572
  C      -4.901958     -0.207403      1.630429
  Cl     -5.141065      0.338390      0.016540
  C      -4.970494      0.710529      2.730475
  C      -5.405360      2.118510      2.607780
  O      -6.143535      2.548821      1.730845
  C      -4.887738      3.161593      3.620979
  O      -3.959955      3.001417      4.384457
  C      -4.716440      0.184957      3.982323
  C      -4.435767     -1.186513      4.212212
  C      -4.432693     -1.567313      5.560539
  O      -4.374806     -2.749884      6.029483
  C      -6.708367     -4.233472      4.065523
  C      -7.022422     -3.074022      4.812867
  C      -7.780355     -2.032764      4.306744
  Cl     -8.027321     -0.668967      5.344075
  C      -8.282632     -2.080216      2.983634
  C      -9.018854     -0.979631      2.330385
  O      -9.596960     -0.062688      2.902232
  C      -8.994975     -0.876725      0.792049
  O      -8.110181     -1.314384      0.087439
  C      -8.086489     -3.282468      2.294999
  C      -7.387800     -4.384590      2.805308
  C      -7.452455     -5.594655      1.951552
  O      -7.649401     -5.563000      0.744106
  C      -1.972790     -5.975463      7.248014
  C      -0.634074     -6.333130      7.561137
  C      -0.173256     -6.372118      8.866922
  Cl      1.498646     -6.719574      9.087018
  C      -1.013659     -6.079328      9.984486
  C      -0.589471     -6.223848     11.395101
  O       0.278560     -6.992769     11.786481
  C      -1.236141     -5.333965     12.478627
  O      -1.904083     -4.344872     12.268504
  C      -2.313149     -5.690064      9.687699
  C      -2.794823     -5.601610      8.368784
  C      -4.131001     -5.213002      8.165394
  O      -4.632706     -4.923574      7.044128
  H      -4.614655     -2.165599      0.918223
  H      -5.431939      4.130216      3.513562
  H      -4.790831      0.831629      4.855282
  H      -4.581094     -0.779267      6.313909
  H      -6.648927     -3.010786      5.830144
  H      -9.822198     -0.235548      0.405125
  H      -8.519650     -3.408398      1.302811
  H      -7.380125     -6.579137      2.462801
  H       0.085472     -6.540699      6.774248
  H      -0.949566     -5.674237     13.502234
  H      -2.999697     -5.442042     10.496465
  H      -4.814972     -5.162629      9.028764
  N      -2.210629     -3.600504      4.948905
  H      -1.832072     -2.730532      4.555461
