77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.568143541775
  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      -1.189230     -4.080836      4.299071
  H      -1.713634     -3.141595      5.567630
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.593963968904
  N      -3.634225     -3.663592      3.262146
  C      -3.347495     -4.349710      1.995309
  C      -2.684044     -5.694863      2.304393
  N      -3.455105     -6.404877      3.369586
  C      -4.701298     -6.990301      2.782503
  C      -5.874894     -6.594267      3.677256
  N      -5.680549     -5.211619      4.103158
  Mo     -3.851794     -4.834189      4.878656
  N      -2.442564     -6.002795      5.780302
  C      -1.664649     -6.930493      4.964447
  C      -2.641659     -7.507033      3.956831
  H      -1.263780     -7.745220      5.581145
  H      -0.816434     -6.427924      4.471024
  H      -3.325316     -8.174687      4.496696
  H      -2.129621     -8.075835      3.166961
  H      -6.834065     -6.741946      3.166126
  H      -5.880885     -7.220039      4.585828
  H      -4.847726     -6.594846      1.771271
  H      -4.618005     -8.080845      2.699917
  H      -2.666355     -3.745569      1.379888
  H      -4.278854     -4.495897      1.422589
  H      -1.664321     -5.519267      2.665464
  H      -2.626037     -6.313021      1.396856
  C      -4.071811     -2.379120      3.201829
  C      -4.436729     -1.765432      1.978501
  C      -4.876588     -0.460516      1.904225
  Cl     -5.345634      0.124133      0.354458
  C      -4.904913      0.384454      3.062863
  C      -5.394168      1.779135      3.035664
  O      -6.200456      2.219071      2.225436
  C      -4.860998      2.773799      4.073388
  O      -3.915325      2.598975      4.808040
  C      -4.512285     -0.189914      4.262410
  C      -4.155342     -1.547851      4.390598
  C      -3.975028     -2.032142      5.710198
  O      -3.941612     -3.273143      6.013457
  C      -6.602511     -4.232337      3.821514
  C      -6.805779     -3.234897      4.804147
  C      -7.628897     -2.140854      4.613138
  Cl     -7.709976     -0.991145      5.896138
  C      -8.350718     -1.978061      3.398222
  C      -9.184737     -0.800425      3.089286
  O      -9.587752      0.018238      3.907305
  C      -9.532514     -0.506048      1.627251
  O      -8.852327     -0.809694      0.673721
  C      -8.244770     -3.028964      2.477112
  C      -7.401933     -4.126703      2.639563
  C      -7.334666     -5.037537      1.475508
  O      -8.241140     -5.205912      0.682815
  C      -2.058246     -5.824102      7.070793
  C      -0.734006     -6.053153      7.500302
  C      -0.342193     -5.817699      8.807099
  Cl      1.326167     -6.038024      9.166955
  C      -1.269252     -5.362553      9.797171
  C      -0.879225     -5.064441     11.192876
  O       0.086997     -5.542315     11.773214
  C      -1.708436     -4.038045     11.972431
  O      -2.494651     -3.254797     11.488650
  C      -2.598932     -5.228409      9.396519
  C      -3.012476     -5.446654      8.078472
  C      -4.402734     -5.504876      7.757720
  O      -4.841807     -5.586223      6.586395
  H      -4.413888     -2.323105      1.048049
  H      -5.425207      3.734176      4.038309
  H      -4.540860      0.403359      5.171219
  H      -3.938281     -1.310114      6.535005
  H      -6.352303     -3.372373      5.780837
  H     -10.442558      0.130144      1.536108
  H      -8.821873     -2.994907      1.557321
  H      -6.356148     -5.540926      1.310346
  H       0.027248     -6.368265      6.792382
  H      -1.451777     -4.040932     13.056372
  H      -3.355281     -4.962644     10.129839
  H      -5.121620     -5.550664      8.591846
  N      -1.928576     -3.863591      4.883201
  H      -1.145024     -4.078547      4.260825
  H      -1.650442     -3.103461      5.508767
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.608249115610
  N      -3.646936     -3.632744      3.220438
  C      -3.360219     -4.355858      1.970568
  C      -2.672195     -5.690263      2.295841
  N      -3.423499     -6.414433      3.376281
  C      -4.681869     -7.003847      2.799772
  C      -5.855301     -6.599320      3.688025
  N      -5.669660     -5.201950      4.101012
  Mo     -3.828613     -4.812271      4.887057
  N      -2.425784     -6.032474      5.813159
  C      -1.646313     -6.951625      4.986101
  C      -2.609069     -7.517604      3.970330
  H      -1.250044     -7.772809      5.599895
  H      -0.789309     -6.444992      4.505114
  H      -3.301491     -8.184279      4.501611
  H      -2.098918     -8.087216      3.177226
  H      -6.814793     -6.757148      3.176272
  H      -5.864566     -7.219101      4.601389
  H      -4.826142     -6.614202      1.784772
  H      -4.592539     -8.096159      2.723905
  H      -2.691144     -3.755961      1.334812
  H      -4.292034     -4.528827      1.402726
  H      -1.649780     -5.505139      2.647814
  H      -2.615507     -6.318424      1.392942
  C      -4.090500     -2.354486      3.160573
  C      -4.453740     -1.748674      1.929598
  C      -4.901746     -0.443598      1.852925
  Cl     -5.363537      0.129509      0.295703
  C      -4.945140      0.405680      3.009404
  C      -5.451505      1.797300      2.987716
  O      -6.260628      2.234462      2.176535
  C      -4.933094      2.816050      4.023423
  O      -3.978878      2.663501      4.759239
  C      -4.551456     -0.162753      4.213692
  C      -4.181751     -1.519314      4.352071
  C      -3.997656     -1.978627      5.680963
  O      -3.950166     -3.219841      6.027935
  C      -6.605761     -4.218594      3.809666
  C      -6.796493     -3.224211      4.794956
  C      -7.623494     -2.125545      4.607689
  Cl     -7.682307     -0.978034      5.896248
  C      -8.353967     -1.963421      3.400391
  C      -9.198980     -0.784512      3.092795
  O      -9.600357      0.032794      3.912860
  C      -9.559663     -0.465989      1.628912
  O      -8.875875     -0.754596      0.667866
  C      -8.252184     -3.012144      2.472706
  C      -7.406362     -4.113469      2.628457
  C      -7.335196     -5.026566      1.463043
  O      -8.243556     -5.188702      0.664109
  C      -2.048400     -5.864994      7.109043
  C      -0.728250     -6.126433      7.541560
  C      -0.338404     -5.900394      8.853982
  Cl      1.325050     -6.160751      9.214219
  C      -1.255257     -5.425552      9.845947
  C      -0.871753     -5.147934     11.250660
  O       0.078162     -5.653238     11.838013
  C      -1.669461     -4.097670     12.049078
  O      -2.427881     -3.276727     11.572635
  C      -2.579183     -5.253511      9.439274
  C      -2.995268     -5.458925      8.116506
  C      -4.382454     -5.479599      7.800748
  O      -4.829323     -5.553254      6.621345
  H      -4.422065     -2.316773      1.001122
  H      -5.515779      3.768976      3.977334
  H      -4.588502      0.438086      5.122143
  H      -3.969296     -1.240823      6.493458
  H      -6.323317     -3.360227      5.766167
  H     -10.470033      0.177152      1.553607
  H      -8.833094     -2.972821      1.551486
  H      -6.355440     -5.534198      1.298982
  H       0.029336     -6.456897      6.831593
  H      -1.408077     -4.122510     13.135200
  H      -3.333851     -4.969468     10.173266
  H      -5.106558     -5.511415      8.632871
  N      -1.889360     -3.839258      4.851935
  H      -1.109801     -4.068645      4.233250
  H      -1.625685     -3.056639      5.452202
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.615969940978
  N      -3.667603     -3.597632      3.194061
  C      -3.391803     -4.349699      1.961492
  C      -2.689187     -5.674664      2.295466
  N      -3.417924     -6.408730      3.387897
  C      -4.691569     -6.990496      2.828975
  C      -5.853045     -6.579339      3.723362
  N      -5.669608     -5.176779      4.122683
  Mo     -3.813029     -4.782574      4.907131
  N      -2.416421     -6.059430      5.842576
  C      -1.643541     -6.963730      4.995246
  C      -2.603540     -7.515613      3.974736
  H      -1.244972     -7.793798      5.596614
  H      -0.784347     -6.450775      4.521892
  H      -3.302301     -8.182611      4.497302
  H      -2.101587     -8.081611      3.173477
  H      -6.816414     -6.739990      3.218245
  H      -5.860883     -7.194055      4.640232
  H      -4.840252     -6.601293      1.814029
  H      -4.602445     -8.082882      2.753544
  H      -2.732672     -3.760110      1.304801
  H      -4.326976     -4.537482      1.404144
  H      -1.662608     -5.487123      2.634901
  H      -2.640458     -6.308036      1.395363
  C      -4.100441     -2.325229      3.137903
  C      -4.463077     -1.720272      1.904313
  C      -4.908009     -0.413877      1.831139
  Cl     -5.363937      0.164387      0.274787
  C      -4.951917      0.434188      2.987493
  C      -5.464211      1.822593      2.976879
  O      -6.281597      2.262071      2.175705
  C      -4.945807      2.845858      4.014253
  O      -3.983746      2.698107      4.740848
  C      -4.553170     -0.131502      4.190252
  C      -4.183694     -1.489894      4.332816
  C      -3.997217     -1.927280      5.665402
  O      -3.945482     -3.157522      6.060030
  C      -6.615770     -4.200556      3.814909
  C      -6.834055     -3.212541      4.797735
  C      -7.676890     -2.126058      4.591920
  Cl     -7.772064     -0.977392      5.879124
  C      -8.386150     -1.979294      3.373964
  C      -9.247081     -0.816430      3.044690
  O      -9.682001     -0.005384      3.853037
  C      -9.580942     -0.494910      1.570794
  O      -8.864775     -0.765786      0.628078
  C      -8.251742     -3.024085      2.446293
  C      -7.393276     -4.113865      2.620513
  C      -7.276997     -5.035035      1.465754
  O      -8.161030     -5.211860      0.641731
  C      -2.035342     -5.899280      7.132514
  C      -0.718519     -6.193930      7.565252
  C      -0.325697     -5.976770      8.877672
  Cl      1.333465     -6.271870      9.237487
  C      -1.228527     -5.480442      9.871560
  C      -0.848293     -5.222378     11.278999
  O       0.080741     -5.757589     11.873631
  C      -1.619989     -4.154907     12.087611
  O      -2.350237     -3.305977     11.615897
  C      -2.545066     -5.268073      9.465322
  C      -2.970281     -5.461857      8.141323
  C      -4.356856     -5.443061      7.840613
  O      -4.824207     -5.508246      6.664840
  H      -4.433137     -2.294852      0.979699
  H      -5.537520      3.792896      3.971936
  H      -4.587779      0.473988      5.096470
  H      -3.969110     -1.172949      6.462765
  H      -6.371390     -3.340547      5.774272
  H     -10.497078      0.137118      1.479837
  H      -8.813214     -2.989946      1.512190
  H      -6.291104     -5.543638      1.340605
  H       0.030617     -6.540204      6.854358
  H      -1.360829     -4.200271     13.173423
  H      -3.290575     -4.962308     10.200945
  H      -5.077637     -5.453496      8.675634
  N      -1.866707     -3.824235      4.821696
  H      -1.095141     -4.067190      4.199156
  H      -1.615988     -3.014838      5.389920
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.620923293110
  N      -3.685775     -3.588485      3.166203
  C      -3.407636     -4.356833      1.949619
  C      -2.685169     -5.664667      2.294018
  N      -3.395432     -6.407077      3.390846
  C      -4.673686     -6.992030      2.844401
  C      -5.832686     -6.578629      3.739489
  N      -5.656912     -5.173436      4.125313
  Mo     -3.799161     -4.768959      4.914516
  N      -2.409938     -6.078631      5.861944
  C      -1.622375     -6.952419      5.000951
  C      -2.571135     -7.506843      3.971745
  H      -1.209484     -7.784846      5.589660
  H      -0.770065     -6.418087      4.539525
  H      -3.266692     -8.185323      4.483612
  H      -2.063374     -8.061471      3.166637
  H      -6.796990     -6.747986      3.238806
  H      -5.837927     -7.186572      4.660755
  H      -4.822823     -6.608591      1.828336
  H      -4.579972     -8.083999      2.772492
  H      -2.758125     -3.771977      1.278822
  H      -4.341591     -4.562030      1.396644
  H      -1.659672     -5.463989      2.628343
  H      -2.630769     -6.302233      1.396939
  C      -4.115338     -2.321224      3.105633
  C      -4.467817     -1.719139      1.865660
  C      -4.915348     -0.415788      1.786526
  Cl     -5.350409      0.165574      0.225578
  C      -4.977102      0.432218      2.941191
  C      -5.503958      1.813573      2.927838
  O      -6.323118      2.244067      2.124200
  C      -4.995927      2.845536      3.962941
  O      -4.030835      2.711917      4.685692
  C      -4.583642     -0.126966      4.147509
  C      -4.207646     -1.484005      4.298495
  C      -4.022009     -1.901735      5.634498
  O      -3.957050     -3.116482      6.067575
  C      -6.605611     -4.198584      3.819503
  C      -6.805354     -3.212980      4.807480
  C      -7.643597     -2.121224      4.610934
  Cl     -7.712032     -0.968809      5.896746
  C      -8.365380     -1.971051      3.403039
  C      -9.227051     -0.806768      3.085136
  O      -9.658127     -0.000450      3.899763
  C      -9.562305     -0.471709      1.614133
  O      -8.845869     -0.733366      0.670843
  C      -8.244393     -3.009985      2.468102
  C      -7.390223     -4.104247      2.630097
  C      -7.288965     -5.020278      1.472394
  O      -8.172109     -5.171398      0.643714
  C      -2.034659     -5.921543      7.148220
  C      -0.722200     -6.231869      7.590377
  C      -0.335900     -6.019936      8.903550
  Cl      1.318859     -6.329207      9.275424
  C      -1.237826     -5.515649      9.893357
  C      -0.870028     -5.277624     11.305369
  O       0.041590     -5.834053     11.906915
  C      -1.629066     -4.201161     12.115464
  O      -2.333655     -3.332236     11.645010
  C      -2.546261     -5.279378      9.478562
  C      -2.967591     -5.465464      8.151193
  C      -4.351102     -5.422909      7.851084
  O      -4.827753     -5.481452      6.678850
  H      -4.426937     -2.299540      0.946082
  H      -5.598986      3.784305      3.915661
  H      -4.627299      0.482599      5.049656
  H      -4.003635     -1.131246      6.417034
  H      -6.323372     -3.340695      5.774594
  H     -10.475635      0.164247      1.532327
  H      -8.811051     -2.965506      1.538223
  H      -6.312593     -5.540670      1.342409
  H       0.027138     -6.583576      6.883765
  H      -1.379658     -4.263496     13.202018
  H      -3.290702     -4.962415     10.209385
  H      -5.073314     -5.418266      8.684342
  N      -1.866378     -3.820540      4.802581
  H      -1.094006     -4.070977      4.185372
  H      -1.643037     -2.978200      5.332500
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.625039847292
  N      -3.709646     -3.578817      3.153594
  C      -3.435869     -4.354379      1.946340
  C      -2.696654     -5.647205      2.293287
  N      -3.388389     -6.394647      3.394235
  C      -4.671489     -6.979715      2.862281
  C      -5.821739     -6.567592      3.766695
  N      -5.649392     -5.163557      4.142505
  Mo     -3.789881     -4.752658      4.928684
  N      -2.411216     -6.092717      5.875998
  C      -1.611416     -6.934837      4.998774
  C      -2.553373     -7.489743      3.962559
  H      -1.181655     -7.770831      5.570107
  H      -0.769276     -6.377751      4.547724
  H      -3.241422     -8.181909      4.465745
  H      -2.040558     -8.030680      3.151891
  H      -6.789152     -6.742880      3.274196
  H      -5.819560     -7.172258      4.690047
  H      -4.828008     -6.598313      1.846933
  H      -4.576991     -8.071165      2.789784
  H      -2.796597     -3.773182      1.262434
  H      -4.371434     -4.570304      1.400497
  H      -1.671232     -5.434603      2.619205
  H      -2.639685     -6.286809      1.397542
  C      -4.127092     -2.311095      3.088893
  C      -4.470034     -1.709007      1.844059
  C      -4.910248     -0.406083      1.758880
  Cl     -5.329351      0.182303      0.196108
  C      -4.977517      0.443133      2.911691
  C      -5.509998      1.820681      2.892826
  O      -6.331809      2.243083      2.088199
  C      -5.002688      2.857371      3.922341
  O      -4.034937      2.731408      4.640112
  C      -4.587917     -0.111452      4.120061
  C      -4.215654     -1.469714      4.277631
  C      -4.027547     -1.874526      5.615548
  O      -3.956866     -3.074947      6.076368
  C      -6.599819     -4.195655      3.833720
  C      -6.813543     -3.213920      4.823224
  C      -7.658181     -2.129102      4.621182
  Cl     -7.747202     -0.974677      5.903515
  C      -8.370281     -1.982911      3.408484
  C      -9.238537     -0.826173      3.089208
  O      -9.688672     -0.031854      3.905081
  C      -9.549397     -0.480330      1.616467
  O      -8.814120     -0.725651      0.685362
  C      -8.234512     -3.017000      2.471156
  C      -7.376366     -4.106107      2.639099
  C      -7.262123     -5.022985      1.484905
  O      -8.133852     -5.175651      0.646302
  C      -2.035753     -5.939358      7.158870
  C      -0.726713     -6.264790      7.605400
  C      -0.340959     -6.059941      8.917687
  Cl      1.309499     -6.383948      9.297167
  C      -1.238132     -5.549411      9.907226
  C      -0.872972     -5.334007     11.321528
  O       0.025671     -5.913394     11.920064
  C      -1.616159     -4.252718     12.138662
  O      -2.300955     -3.366171     11.676230
  C      -2.540129     -5.289820      9.489644
  C      -2.961712     -5.466348      8.160613
  C      -4.343073     -5.397325      7.863237
  O      -4.830512     -5.445910      6.696528
  H      -4.427335     -2.295007      0.929245
  H      -5.611996      3.791305      3.873524
  H      -4.631724      0.502122      5.018263
  H      -4.010971     -1.090246      6.384850
  H      -6.335455     -3.338140      5.791653
  H     -10.466426      0.147908      1.525761
  H      -8.791899     -2.972354      1.536732
  H      -6.294681     -5.564139      1.382012
  H       0.020343     -6.621011      6.900199
  H      -1.372221     -4.334142     13.224554
  H      -3.280553     -4.962166     10.218356
  H      -5.063113     -5.376916      8.697779
  N      -1.880962     -3.825869      4.793683
  H      -1.107751     -4.083306      4.181718
  H      -1.684120     -2.952359      5.281498
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.628725111547
  N      -3.728824     -3.576822      3.144143
  C      -3.453639     -4.353196      1.941412
  C      -2.697356     -5.632102      2.289519
  N      -3.374069     -6.383824      3.393350
  C      -4.658949     -6.973917      2.874423
  C      -5.803966     -6.564298      3.787107
  N      -5.635921     -5.160662      4.153201
  Mo     -3.778167     -4.742991      4.938988
  N      -2.412811     -6.106245      5.885324
  C      -1.596207     -6.916844      4.996397
  C      -2.527220     -7.473517      3.950912
  H      -1.149218     -7.755081      5.550953
  H      -0.765049     -6.334946      4.557902
  H      -3.205531     -8.181358      4.444929
  H      -2.004676     -7.999404      3.136839
  H      -6.773835     -6.748101      3.302400
  H      -5.792605     -7.165702      4.712618
  H      -4.823171     -6.597259      1.858965
  H      -4.562168     -8.065119      2.803319
  H      -2.824185     -3.771706      1.248390
  H      -4.388903     -4.579543      1.399666
  H      -1.673305     -5.404928      2.609257
  H      -2.633812     -6.273106      1.394899
  C      -4.138328     -2.307827      3.072331
  C      -4.472348     -1.709110      1.821524
  C      -4.910895     -0.408429      1.726620
  Cl     -5.311656      0.180711      0.159242
  C      -4.989480      0.444702      2.876678
  C      -5.531784      1.817840      2.848090
  O      -6.356390      2.227621      2.040201
  C      -5.031428      2.861081      3.872373
  O      -4.061814      2.745614      4.587945
  C      -4.604575     -0.102498      4.088762
  C      -4.230410     -1.459881      4.254458
  C      -4.039289     -1.853767      5.594816
  O      -3.958024     -3.042154      6.074469
  C      -6.587348     -4.196964      3.847383
  C      -6.795501     -3.212484      4.836731
  C      -7.637315     -2.126258      4.637292
  Cl     -7.715785     -0.964867      5.913380
  C      -8.355586     -1.980255      3.428086
  C      -9.223496     -0.823329      3.113791
  O      -9.677825     -0.034811      3.932966
  C      -9.526493     -0.473380      1.641979
  O      -8.786930     -0.715149      0.714414
  C      -8.226094     -3.014749      2.491106
  C      -7.371226     -4.106342      2.656347
  C      -7.273544     -5.026789      1.504310
  O      -8.138525     -5.150489      0.654911
  C      -2.038629     -5.954153      7.167223
  C      -0.733208     -6.289856      7.619844
  C      -0.349905     -6.091745      8.932420
  Cl      1.296915     -6.425132      9.318915
  C      -1.246468     -5.578004      9.921101
  C      -0.886819     -5.382250     11.339032
  O      -0.000970     -5.981703     11.936279
  C      -1.622447     -4.300756     12.160742
  O      -2.291689     -3.400931     11.703569
  C      -2.542385     -5.300570      9.498281
  C      -2.960536     -5.468660      8.166954
  C      -4.339355     -5.376535      7.867371
  O      -4.831312     -5.415223      6.703486
  H      -4.423931     -2.301064      0.911373
  H      -5.647765      3.790069      3.819322
  H      -4.652819      0.515534      4.983183
  H      -4.028231     -1.057078      6.352267
  H      -6.309178     -3.333514      5.801029
  H     -10.443081      0.155041      1.549233
  H      -8.786749     -2.968649      1.559065
  H      -6.313755     -5.578786      1.398110
  H       0.014262     -6.648371      6.916968
  H      -1.386839     -4.397964     13.247096
  H      -3.281734     -4.964548     10.223610
  H      -5.058828     -5.342338      8.702080
  N      -1.902773     -3.838946      4.796465
  H      -1.123457     -4.100157      4.194453
  H      -1.736298     -2.935950      5.239575
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.631938255751
  N      -3.746633     -3.573766      3.143507
  C      -3.471763     -4.347099      1.939490
  C      -2.700314     -5.615621      2.284757
  N      -3.364250     -6.370071      3.392114
  C      -4.649807     -6.966733      2.884760
  C      -5.789406     -6.561353      3.806871
  N      -5.625139     -5.157153      4.165366
  Mo     -3.767721     -4.733640      4.950941
  N      -2.418205     -6.117168      5.892018
  C      -1.584953     -6.899340      4.993782
  C      -2.505413     -7.455911      3.939089
  H      -1.121889     -7.739299      5.532335
  H      -0.764465     -6.293738      4.567652
  H      -3.173733     -8.178873      4.424407
  H      -1.972875     -7.966549      3.121894
  H      -6.761861     -6.754003      3.330586
  H      -5.766442     -7.160908      4.733511
  H      -4.823960     -6.594316      1.869525
  H      -4.550312     -8.057779      2.814753
  H      -2.852690     -3.762563      1.239592
  H      -4.407945     -4.581977      1.402880
  H      -1.677408     -5.374666      2.598077
  H      -2.631435     -6.257745      1.391166
  C      -4.146043     -2.301295      3.063850
  C      -4.471627     -1.706985      1.807406
  C      -4.907014     -0.406985      1.702045
  Cl     -5.291430      0.178643      0.129389
  C      -4.994445      0.452190      2.848288
  C      -5.544431      1.822591      2.808453
  O      -6.370448      2.220198      1.996083
  C      -5.048754      2.874359      3.824684
  O      -4.077887      2.767668      4.540246
  C      -4.614493     -0.087866      4.064359
  C      -4.240391     -1.444413      4.238080
  C      -4.047948     -1.830869      5.580780
  O      -3.958030     -3.012865      6.068290
  C      -6.578796     -4.198288      3.859536
  C      -6.789062     -3.210871      4.846764
  C      -7.630738     -2.125428      4.647087
  Cl     -7.708099     -0.959951      5.919178
  C      -8.350397     -1.980411      3.437691
  C      -9.219451     -0.824578      3.123538
  O      -9.682858     -0.041971      3.943362
  C      -9.507331     -0.470273      1.650754
  O      -8.758437     -0.709396      0.729761
  C      -8.220376     -3.016405      2.502900
  C      -7.366303     -4.108601      2.669347
  C      -7.277083     -5.031943      1.518565
  O      -8.147168     -5.157820      0.674306
  C      -2.042589     -5.966807      7.174358
  C      -0.739989     -6.311837      7.628571
  C      -0.355860     -6.121930      8.941867
  Cl      1.288236     -6.465669      9.328765
  C      -1.250371     -5.607106      9.932751
  C      -0.892390     -5.431064     11.354309
  O      -0.015184     -6.048383     11.945823
  C      -1.617737     -4.349864     12.184124
  O      -2.275763     -3.438028     11.734194
  C      -2.541866     -5.313783      9.507938
  C      -2.958869     -5.472096      8.175049
  C      -4.335373     -5.356379      7.874012
  O      -4.828535     -5.382659      6.710406
  H      -4.420029     -2.304421      0.901084
  H      -5.671043      3.799395      3.768487
  H      -4.666264      0.534516      4.955611
  H      -4.041954     -1.025780      6.330062
  H      -6.300620     -3.328670      5.810389
  H     -10.424827      0.155820      1.549315
  H      -8.780856     -2.971889      1.570588
  H      -6.336151     -5.618135      1.430773
  H       0.006748     -6.671842      6.925652
  H      -1.388134     -4.462012     13.270518
  H      -3.279290     -4.971145     10.232106
  H      -5.053546     -5.309545      8.709432
  N      -1.923584     -3.852895      4.810215
  H      -1.135645     -4.118978      4.221469
  H      -1.784519     -2.921852      5.202480
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.634807494622
  N      -3.762308     -3.569697      3.149364
  C      -3.490956     -4.340339      1.941328
  C      -2.707987     -5.601983      2.281461
  N      -3.361097     -6.356573      3.393856
  C      -4.647453     -6.959859      2.897612
  C      -5.780555     -6.558269      3.829296
  N      -5.619083     -5.152478      4.180906
  Mo     -3.758083     -4.723791      4.965517
  N      -2.426510     -6.126484      5.899845
  C      -1.579459     -6.886167      4.994249
  C      -2.491635     -7.440420      3.931381
  H      -1.103540     -7.727602      5.519070
  H      -0.767602     -6.261637      4.578724
  H      -3.152021     -8.175691      4.408790
  H      -1.951023     -7.937533      3.111158
  H      -6.756037     -6.759242      3.362638
  H      -5.744359     -7.155966      4.756807
  H      -4.832608     -6.591684      1.882513
  H      -4.545196     -8.050830      2.829547
  H      -2.882236     -3.752178      1.235636
  H      -4.429700     -4.582259      1.412061
  H      -1.685530     -5.349805      2.587777
  H      -2.636966     -6.246125      1.389521
  C      -4.149989     -2.292875      3.060330
  C      -4.468763     -1.704873      1.798459
  C      -4.900476     -0.404288      1.682045
  Cl     -5.271216      0.172872      0.103293
  C      -4.994207      0.462922      2.822576
  C      -5.549795      1.831560      2.770993
  O      -6.378213      2.217608      1.955473
  C      -5.059193      2.892531      3.779333
  O      -4.085359      2.794825      4.493457
  C      -4.618545     -0.069354      4.042976
  C      -4.245485     -1.424791      4.225515
  C      -4.053609     -1.804711      5.570273
  O      -3.956781     -2.985106      6.058115
  C      -6.577799     -4.199906      3.872393
  C      -6.800349     -3.212055      4.857161
  C      -7.645934     -2.130503      4.653983
  Cl     -7.734965     -0.964973      5.925530
  C      -8.359729     -1.987265      3.440252
  C      -9.232352     -0.834931      3.121315
  O      -9.713853     -0.061414      3.939374
  C      -9.498497     -0.474432      1.646083
  O      -8.732315     -0.704979      0.736192
  C      -8.219290     -3.023652      2.507703
  C      -7.362862     -4.113872      2.679556
  C      -7.271177     -5.039325      1.529927
  O      -8.121815     -5.135659      0.661151
  C      -2.045865     -5.978186      7.182922
  C      -0.745039     -6.332652      7.633721
  C      -0.356500     -6.151943      8.947763
  Cl      1.286005     -6.507299      9.328161
  C      -1.246198     -5.637018      9.943552
  C      -0.886175     -5.479772     11.367899
  O      -0.016134     -6.114516     11.951493
  C      -1.600976     -4.401313     12.209875
  O      -2.249475     -3.477344     11.769055
  C      -2.534707     -5.328426      9.520760
  C      -2.954134     -5.475745      8.187349
  C      -4.328342     -5.334718      7.887457
  O      -4.820916     -5.346673      6.722404
  H      -4.416541     -2.307485      0.895520
  H      -5.684241      3.815528      3.717851
  H      -4.672966      0.558021      4.930958
  H      -4.052192     -0.995220      6.315030
  H      -6.316771     -3.326987      5.823545
  H     -10.416996      0.148147      1.531100
  H      -8.774597     -2.982877      1.571788
  H      -6.328597     -5.623240      1.441996
  H      -0.000861     -6.693864      6.928466
  H      -1.373120     -4.526691     13.295349
  H      -3.268162     -4.979743     10.246468
  H      -5.044375     -5.275442      8.723919
  N      -1.932131     -3.862841      4.829381
  H      -1.135322     -4.138018      4.256131
  H      -1.813821     -2.905294      5.161738
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.637619148302
  N      -3.772109     -3.562628      3.155041
  C      -3.499794     -4.330343      1.942457
  C      -2.707513     -5.586817      2.277440
  N      -3.353001     -6.342486      3.393364
  C      -4.639076     -6.954227      2.905563
  C      -5.769139     -6.557230      3.844054
  N      -5.612042     -5.149079      4.190418
  Mo     -3.746044     -4.713596      4.976667
  N      -2.433521     -6.133395      5.906617
  C      -1.572135     -6.874204      4.996752
  C      -2.474124     -7.424761      3.923985
  H      -1.087081     -7.716921      5.510896
  H      -0.766191     -6.234558      4.592643
  H      -3.129132     -8.170946      4.391609
  H      -1.924544     -7.908674      3.101767
  H      -6.746805     -6.766538      3.385327
  H      -5.720193     -7.153224      4.772153
  H      -4.832918     -6.590681      1.890346
  H      -4.531740     -8.045005      2.840115
  H      -2.899840     -3.736432      1.234584
  H      -4.439413     -4.579765      1.418488
  H      -1.686399     -5.324373      2.580201
  H      -2.633137     -6.232601      1.387091
  C      -4.152968     -2.282890      3.055346
  C      -4.465556     -1.702410      1.788095
  C      -4.899170     -0.402290      1.660741
  Cl     -5.254614      0.162939      0.074517
  C      -5.005408      0.472235      2.794811
  C      -5.570287      1.837474      2.732188
  O      -6.399322      2.211866      1.911740
  C      -5.090800      2.908282      3.735462
  O      -4.117602      2.819540      4.453228
  C      -4.635264     -0.051812      4.020322
  C      -4.257352     -1.404250      4.211591
  C      -4.068747     -1.778491      5.557780
  O      -3.961178     -2.960556      6.039320
  C      -6.576562     -4.200902      3.881273
  C      -6.790649     -3.204146      4.858754
  C      -7.631980     -2.119505      4.653252
  Cl     -7.703867     -0.943413      5.916948
  C      -8.352436     -1.980902      3.442515
  C      -9.221529     -0.826491      3.118091
  O      -9.705845     -0.050861      3.932420
  C      -9.479869     -0.469182      1.640232
  O      -8.709338     -0.707915      0.734990
  C      -8.222118     -3.025836      2.518411
  C      -7.370680     -4.120464      2.693514
  C      -7.299126     -5.058295      1.551907
  O      -8.158117     -5.151911      0.689633
  C      -2.048596     -5.988326      7.191679
  C      -0.749386     -6.350767      7.638685
  C      -0.358141     -6.181488      8.954822
  Cl      1.283357     -6.546927      9.327287
  C      -1.244710     -5.670399      9.955590
  C      -0.885626     -5.532594     11.383400
  O      -0.022383     -6.182835     11.960170
  C      -1.593805     -4.459990     12.238611
  O      -2.236169     -3.526355     11.806819
  C      -2.530400     -5.348211      9.534455
  C      -2.950810     -5.482205      8.199880
  C      -4.321859     -5.316286      7.899865
  O      -4.809124     -5.312032      6.731079
  H      -4.408864     -2.308087      0.887333
  H      -5.722445      3.826718      3.671026
  H      -4.697454      0.579726      4.905553
  H      -4.076949     -0.969360      6.302757
  H      -6.298963     -3.312035      5.822275
  H     -10.395743      0.155763      1.515835
  H      -8.782874     -2.990948      1.584908
  H      -6.378546     -5.677954      1.477386
  H      -0.006274     -6.710520      6.931261
  H      -1.371466     -4.599982     13.323589
  H      -3.260965     -4.996346     10.262270
  H      -5.038167     -5.247393      8.735188
  N      -1.923764     -3.863657      4.851313
  H      -1.116380     -4.150203      4.297426
  H      -1.820882     -2.883505      5.119036
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.640247271966
  N      -3.781801     -3.552803      3.161586
  C      -3.511594     -4.321244      1.946347
  C      -2.712384     -5.573605      2.275987
  N      -3.350172     -6.329270      3.395701
  C      -4.635881     -6.948314      2.916476
  C      -5.761173     -6.556060      3.862691
  N      -5.609593     -5.145700      4.203001
  Mo     -3.735263     -4.701158      4.988170
  N      -2.442700     -6.137592      5.915030
  C      -1.571442     -6.866462      5.002543
  C      -2.464710     -7.411176      3.920742
  H      -1.082604     -7.711342      5.509225
  H      -0.767554     -6.218643      4.608023
  H      -3.117391     -8.165283      4.378563
  H      -1.908321     -7.884032      3.096780
  H      -6.741452     -6.774064      3.414210
  H      -5.697317     -7.149532      4.791494
  H      -4.838815     -6.588327      1.901647
  H      -4.522844     -8.038611      2.853481
  H      -2.920111     -3.723143      1.235667
  H      -4.453784     -4.577502      1.430247
  H      -1.692084     -5.303467      2.575068
  H      -2.638056     -6.221667      1.387499
  C      -4.155255     -2.270774      3.048764
  C      -4.462777     -1.698508      1.776287
  C      -4.895136     -0.397940      1.637882
  Cl     -5.238450      0.154491      0.044648
  C      -5.009618      0.485124      2.763504
  C      -5.579499      1.847793      2.688675
  O      -6.407299      2.212341      1.862441
  C      -5.106874      2.928647      3.684564
  O      -4.133175      2.848068      4.403326
  C      -4.645330     -0.030363      3.994376
  C      -4.265419     -1.380346      4.195075
  C      -4.082673     -1.749821      5.541724
  O      -3.967382     -2.934912      6.013009
  C      -6.580249     -4.203489      3.890119
  C      -6.802201     -3.208814      4.867559
  C      -7.647124     -2.127072      4.661184
  Cl     -7.729152     -0.954573      5.928661
  C      -8.362051     -1.987956      3.447815
  C      -9.232996     -0.835565      3.120320
  O      -9.732169     -0.068454      3.933618
  C      -9.470973     -0.468579      1.640910
  O      -8.685301     -0.701335      0.746723
  C      -8.224375     -3.030766      2.523131
  C      -7.371422     -4.124717      2.699756
  C      -7.296565     -5.059908      1.555960
  O      -8.146520     -5.138938      0.682485
  C      -2.051496     -5.996284      7.201765
  C      -0.753751     -6.367484      7.643261
  C      -0.358866     -6.210753      8.961178
  Cl      1.281199     -6.588738      9.325059
  C      -1.240196     -5.703871      9.967421
  C      -0.879738     -5.586088     11.397248
  O      -0.021304     -6.251049     11.964412
  C      -1.576795     -4.517815     12.267187
  O      -2.210557     -3.572976     11.846120
  C      -2.523323     -5.367176      9.550002
  C      -2.946219     -5.486614      8.214782
  C      -4.313335     -5.292483      7.916443
  O      -4.794274     -5.270652      6.744599
  H      -4.404764     -2.306796      0.877553
  H      -5.739780      3.845525      3.613134
  H      -4.713478      0.605947      4.875999
  H      -4.100498     -0.945202      6.290872
  H      -6.314136     -3.316509      5.832943
  H     -10.385502      0.155644      1.504445
  H      -8.780630     -2.996773      1.586549
  H      -6.383855     -5.691053      1.488111
  H      -0.012465     -6.726126      6.933542
  H      -1.354741     -4.670562     13.350352
  H      -3.249453     -5.012520     10.281122
  H      -5.030478     -5.213401      8.749706
  N      -1.903502     -3.859863      4.873040
  H      -1.085657     -4.164109      4.343152
  H      -1.809039     -2.861728      5.071469
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.642514438352
  N      -3.789050     -3.538453      3.165749
  C      -3.517845     -4.308997      1.951561
  C      -2.713820     -5.557081      2.277425
  N      -3.346203     -6.315090      3.397215
  C      -4.632180     -6.937470      2.924247
  C      -5.752260     -6.551071      3.878821
  N      -5.605374     -5.141281      4.217095
  Mo     -3.723595     -4.687627      4.998245
  N      -2.448231     -6.140795      5.923577
  C      -1.571678     -6.860970      5.008300
  C      -2.457368     -7.397715      3.916865
  H      -1.083485     -7.709702      5.509072
  H      -0.766516     -6.209686      4.623207
  H      -3.109543     -8.158780      4.363472
  H      -1.895360     -7.860116      3.090975
  H      -6.735242     -6.774182      3.438745
  H      -5.675866     -7.144633      4.806606
  H      -4.842159     -6.577243      1.911047
  H      -4.514935     -8.027067      2.860012
  H      -2.931725     -3.708468      1.238930
  H      -4.461080     -4.570744      1.440389
  H      -1.694530     -5.282440      2.576161
  H      -2.639521     -6.205161      1.388962
  C      -4.160926     -2.257241      3.039866
  C      -4.463834     -1.692981      1.762187
  C      -4.897113     -0.393793      1.613472
  Cl     -5.226471      0.149413      0.013887
  C      -5.023045      0.496049      2.731622
  C      -5.597803      1.855439      2.645007
  O      -6.422430      2.211397      1.811925
  C      -5.135276      2.943278      3.637797
  O      -4.165928      2.868948      4.362453
  C      -4.666317     -0.011251      3.967964
  C      -4.280959     -1.358165      4.177135
  C      -4.104493     -1.724434      5.523197
  O      -3.978792     -2.909599      5.987098
  C      -6.579601     -4.203784      3.902715
  C      -6.798648     -3.204431      4.876022
  C      -7.641925     -2.122645      4.664854
  Cl     -7.721259     -0.942566      5.926109
  C      -8.356700     -1.988207      3.451464
  C      -9.225275     -0.835909      3.118626
  O      -9.730915     -0.070040      3.929014
  C      -9.452537     -0.469705      1.637327
  O      -8.661101     -0.706394      0.749934
  C      -8.222514     -3.035385      2.531936
  C      -7.372799     -4.131307      2.713503
  C      -7.306033     -5.075585      1.577191
  O      -8.149669     -5.143494      0.696844
  C      -2.051727     -6.004214      7.210747
  C      -0.755368     -6.383574      7.648236
  C      -0.358573     -6.240437      8.967474
  Cl      1.279956     -6.629519      9.325975
  C      -1.235714     -5.738976      9.978603
  C      -0.875416     -5.640559     11.409657
  O      -0.023157     -6.319837     11.968947
  C      -1.565542     -4.578614     12.292496
  O      -2.193287     -3.625474     11.882424
  C      -2.515953     -5.388229      9.564279
  C      -2.939942     -5.492602      8.228133
  C      -4.302498     -5.270534      7.931328
  O      -4.779157     -5.230481      6.758953
  H      -4.400724     -2.303584      0.865691
  H      -5.772355      3.856641      3.561023
  H      -4.743242      0.628841      4.845991
  H      -4.134724     -0.925007      6.277296
  H      -6.307777     -3.307045      5.840274
  H     -10.363838      0.157179      1.492964
  H      -8.779799     -3.005748      1.595943
  H      -6.406147     -5.725399      1.520085
  H      -0.015144     -6.740106      6.936797
  H      -1.347109     -4.746609     13.373961
  H      -3.238259     -5.032108     10.298264
  H      -5.020869     -5.182138      8.762312
  N      -1.886237     -3.855252      4.891903
  H      -1.058511     -4.180144      4.389853
  H      -1.802616     -2.844179      5.018722
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.644482243722
  N      -3.791610     -3.525024      3.164716
  C      -3.516445     -4.300382      1.954251
  C      -2.709511     -5.544399      2.280810
  N      -3.340422     -6.303936      3.398917
  C      -4.625259     -6.928919      2.929531
  C      -5.740795     -6.548803      3.891566
  N      -5.600555     -5.139468      4.228527
  Mo     -3.712660     -4.674585      5.004448
  N      -2.452864     -6.141814      5.931580
  C      -1.571773     -6.856107      5.015766
  C      -2.449738     -7.386536      3.916101
  H      -1.086137     -7.708199      5.513470
  H      -0.763882     -6.204193      4.638246
  H      -3.101659     -8.153762      4.352142
  H      -1.881544     -7.840036      3.089675
  H      -6.725928     -6.778445      3.460063
  H      -5.651555     -7.142472      4.818161
  H      -4.840277     -6.567472      1.918077
  H      -4.503875     -8.017771      2.863221
  H      -2.932116     -3.700348      1.239882
  H      -4.459386     -4.566589      1.444901
  H      -1.691847     -5.266757      2.582642
  H      -2.633345     -6.192330      1.392325
  C      -4.163514     -2.245430      3.023877
  C      -4.460735     -1.690427      1.740316
  C      -4.894713     -0.393068      1.580296
  Cl     -5.212287      0.140383     -0.025267
  C      -5.032158      0.504609      2.690438
  C      -5.611010      1.860840      2.589750
  O      -6.430808      2.207697      1.748164
  C      -5.158532      2.956663      3.578139
  O      -4.191072      2.892188      4.305511
  C      -4.684320      0.006469      3.932896
  C      -4.294617     -1.337426      4.151604
  C      -4.127559     -1.701486      5.497583
  O      -3.994027     -2.886234      5.955478
  C      -6.579245     -4.206532      3.915558
  C      -6.805996     -3.214481      4.895059
  C      -7.652323     -2.134989      4.687643
  Cl     -7.743182     -0.963017      5.956060
  C      -8.361038     -1.994046      3.471977
  C      -9.229613     -0.841377      3.142506
  O      -9.747794     -0.087098      3.955876
  C      -9.435920     -0.458163      1.662606
  O      -8.633153     -0.687067      0.783912
  C      -8.221287     -3.034380      2.546525
  C      -7.370850     -4.130477      2.724429
  C      -7.304211     -5.067540      1.582549
  O      -8.141244     -5.120363      0.695077
  C      -2.052403     -6.008887      7.218892
  C      -0.757652     -6.395515      7.653996
  C      -0.360730     -6.265770      8.974611
  Cl      1.275982     -6.664763      9.330823
  C      -1.235345     -5.770164      9.989715
  C      -0.876475     -5.690830     11.421982
  O      -0.029647     -6.382917     11.973641
  C      -1.559841     -4.634341     12.316207
  O      -2.178162     -3.671121     11.916845
  C      -2.512579     -5.406465      9.576987
  C      -2.935697     -5.496479      8.239600
  C      -4.293463     -5.248054      7.942867
  O      -4.766177     -5.189619      6.770826
  H      -4.391860     -2.304756      0.847093
  H      -5.795257      3.868898      3.487576
  H      -4.771256      0.650520      4.806797
  H      -4.172691     -0.907348      6.256541
  H      -6.318544     -3.321730      5.860013
  H     -10.345539      0.169642      1.512259
  H      -8.774945     -3.000254      1.608659
  H      -6.416114     -5.732189      1.531076
  H      -0.017662     -6.749764      6.941461
  H      -1.340493     -4.814791     13.395378
  H      -3.232449     -5.049968     10.312832
  H      -5.013280     -5.150452      8.771499
  N      -1.873212     -3.851626      4.910174
  H      -1.033707     -4.200243      4.444260
  H      -1.800065     -2.832787      4.963973
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.646160783738
  N      -3.795389     -3.509695      3.166154
  C      -3.516822     -4.289773      1.959323
  C      -2.709005     -5.531070      2.287215
  N      -3.340688     -6.291982      3.403005
  C      -4.625887     -6.916307      2.936327
  C      -5.735078     -6.543610      3.907822
  N      -5.598575     -5.135542      4.246280
  Mo     -3.704851     -4.660602      5.012862
  N      -2.455647     -6.140358      5.939127
  C      -1.574202     -6.851514      5.020961
  C      -2.449033     -7.375667      3.916631
  H      -1.091651     -7.707256      5.515616
  H      -0.763031     -6.201672      4.647039
  H      -3.100369     -8.147885      4.344486
  H      -1.877339     -7.821832      3.088634
  H      -6.722943     -6.776794      3.484283
  H      -5.633899     -7.139794      4.831670
  H      -4.846655     -6.549875      1.927979
  H      -4.502632     -8.004512      2.864152
  H      -2.932652     -3.691775      1.242960
  H      -4.459507     -4.558430      1.450695
  H      -1.692580     -5.252741      2.592875
  H      -2.631512     -6.177853      1.397874
  C      -4.170807     -2.232637      3.011985
  C      -4.461333     -1.686259      1.722890
  C      -4.895796     -0.390538      1.552450
  Cl     -5.197580      0.135370     -0.058879
  C      -5.045735      0.513751      2.655885
  C      -5.625444      1.868454      2.542550
  O      -6.435942      2.211272      1.690507
  C      -5.181527      2.969403      3.529148
  O      -4.227188      2.905027      4.273341
  C      -4.708617      0.023308      3.904266
  C      -4.314438     -1.317520      4.131442
  C      -4.154994     -1.680556      5.477300
  O      -4.012008     -2.864985      5.930055
  C      -6.580119     -4.206402      3.932240
  C      -6.812324     -3.213922      4.910417
  C      -7.657246     -2.134824      4.697491
  Cl     -7.754429     -0.960104      5.963212
  C      -8.359382     -1.994554      3.477857
  C      -9.224976     -0.841619      3.142250
  O      -9.755244     -0.091717      3.951946
  C      -9.415039     -0.456402      1.660775
  O      -8.603399     -0.684919      0.790529
  C      -8.216088     -3.035736      2.554497
  C      -7.368005     -4.132980      2.738366
  C      -7.301715     -5.074517      1.600196
  O      -8.125455     -5.113330      0.699576
  C      -2.049003     -6.012070      7.225726
  C      -0.754604     -6.405359      7.655617
  C      -0.355323     -6.289681      8.976812
  Cl      1.280671     -6.697097      9.327385
  C      -1.226472     -5.801549      9.998092
  C      -0.866967     -5.741295     11.430935
  O      -0.023453     -6.444248     11.973738
  C      -1.544102     -4.691609     12.337726
  O      -2.164199     -3.724661     11.950948
  C      -2.501826     -5.426034      9.589623
  C      -2.926238     -5.501195      8.251849
  C      -4.280180     -5.229225      7.958295
  O      -4.753274     -5.151466      6.788366
  H      -4.384043     -2.304222      0.832937
  H      -5.826705      3.875741      3.438221
  H      -4.805523      0.670708      4.774641
  H      -4.214431     -0.891222      6.240395
  H      -6.327856     -3.319409      5.876852
  H     -10.319926      0.176497      1.503177
  H      -8.765570     -3.002827      1.614179
  H      -6.424869     -5.754657      1.562030
  H      -0.016165     -6.755955      6.939739
  H      -1.331671     -4.891157     13.414990
  H      -3.218605     -5.070814     10.328991
  H      -4.998549     -5.124956      8.787477
  N      -1.865870     -3.846869      4.929377
  H      -1.014250     -4.220752      4.506818
  H      -1.799883     -2.826011      4.912962
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.647574740569
  N      -3.793921     -3.498195      3.162748
  C      -3.507762     -4.282930      1.960560
  C      -2.700419     -5.521659      2.294096
  N      -3.337560     -6.283092      3.405846
  C      -4.621458     -6.906096      2.937174
  C      -5.727561     -6.541792      3.914961
  N      -5.595671     -5.134910      4.258273
  Mo     -3.699037     -4.648870      5.017028
  N      -2.456876     -6.136870      5.945368
  C      -1.574898     -6.847709      5.027099
  C      -2.446428     -7.367542      3.918825
  H      -1.096717     -7.706263      5.521321
  H      -0.759323     -6.201962      4.655440
  H      -3.097744     -8.143728      4.339377
  H      -1.870490     -7.808123      3.090687
  H      -6.716903     -6.778370      3.496514
  H      -5.616986     -7.141606      4.835404
  H      -4.844305     -6.533202      1.931836
  H      -4.496419     -7.993648      2.857784
  H      -2.920702     -3.687829      1.243874
  H      -4.448190     -4.553642      1.448766
  H      -1.686399     -5.242728      2.607392
  H      -2.618017     -6.167558      1.404397
  C      -4.175655     -2.224416      2.995518
  C      -4.458166     -1.687154      1.700724
  C      -4.895495     -0.393850      1.519537
  Cl     -5.181644      0.123488     -0.097470
  C      -5.060630      0.516570      2.616266
  C      -5.642539      1.869252      2.489099
  O      -6.447131      2.205393      1.628884
  C      -5.215609      2.974870      3.478274
  O      -4.256401      2.926327      4.217287
  C      -4.735800      0.033851      3.870954
  C      -4.335680     -1.303201      4.107150
  C      -4.186142     -1.664911      5.453607
  O      -4.034556     -2.848919      5.903041
  C      -6.580935     -4.208134      3.947644
  C      -6.821405     -3.223882      4.932364
  C      -7.665571     -2.143972      4.722538
  Cl     -7.771554     -0.978067      5.995907
  C      -8.359394     -1.993916      3.499196
  C      -9.221895     -0.838102      3.165932
  O      -9.763317     -0.097754      3.977026
  C      -9.389843     -0.435474      1.686373
  O      -8.570819     -0.662773      0.822752
  C      -8.210809     -3.028322      2.569602
  C      -7.364701     -4.127852      2.751090
  C      -7.298775     -5.063885      1.608268
  O      -8.112133     -5.085115      0.697418
  C      -2.046217     -6.012464      7.231749
  C      -0.751987     -6.409916      7.658275
  C      -0.352682     -6.307319      8.980544
  Cl      1.282930     -6.719570      9.327773
  C      -1.223183     -5.828035     10.006582
  C      -0.865015     -5.785166     11.440392
  O      -0.026622     -6.499229     11.976604
  C      -1.542388     -4.746178     12.359323
  O      -2.148950     -3.766228     11.984200
  C      -2.497035     -5.444199      9.600444
  C      -2.920386     -5.505623      8.261776
  C      -4.270901     -5.215222      7.969701
  O      -4.744349     -5.119291      6.801839
  H      -4.369658     -2.309121      0.814636
  H      -5.848124      3.886577      3.356607
  H      -4.845739      0.683912      4.737781
  H      -4.262405     -0.879382      6.219194
  H      -6.341394     -3.335806      5.900262
  H     -10.293353      0.198110      1.523010
  H      -8.755224     -2.989013      1.626574
  H      -6.436289     -5.761967      1.579738
  H      -0.013642     -6.755378      6.939767
  H      -1.317504     -4.952291     13.432885
  H      -3.213007     -5.092428     10.342203
  H      -4.988019     -5.107677      8.799717
  N      -1.862823     -3.841223      4.948039
  H      -0.998386     -4.239066      4.576635
  H      -1.800929     -2.823404      4.864161
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.648845284005
  N      -3.788262     -3.493735      3.153331
  C      -3.492120     -4.283926      1.956937
  C      -2.686936     -5.520422      2.300804
  N      -3.333446     -6.279303      3.408624
  C      -4.615089     -6.900182      2.935259
  C      -5.720227     -6.543457      3.916717
  N      -5.592927     -5.137026      4.265595
  Mo     -3.695128     -4.639474      5.016704
  N      -2.456548     -6.130663      5.950481
  C      -1.575496     -6.846430      5.034663
  C      -2.445234     -7.364625      3.924749
  H      -1.103186     -7.706572      5.531919
  H      -0.754277     -6.207842      4.662578
  H      -3.097919     -8.141907      4.341127
  H      -1.865928     -7.803709      3.098055
  H      -6.710144     -6.783675      3.501993
  H      -5.602222     -7.146383      4.834153
  H      -4.837337     -6.520457      1.932634
  H      -4.488767     -7.987176      2.848568
  H      -2.899871     -3.692910      1.240913
  H      -4.428951     -4.556573      1.439496
  H      -1.676233     -5.240617      2.624028
  H      -2.596970     -6.167505      1.412574
  C      -4.177715     -2.223564      2.972868
  C      -4.451301     -1.696194      1.672112
  C      -4.891843     -0.405438      1.479220
  Cl     -5.163951      0.101400     -0.143370
  C      -5.072748      0.511167      2.568508
  C      -5.656768      1.861635      2.426951
  O      -6.447639      2.193737      1.552672
  C      -5.241600      2.974490      3.413543
  O      -4.301597      2.926229      4.176997
  C      -4.760076      0.037203      3.829589
  C      -4.354729     -1.295854      4.076393
  C      -4.215564     -1.653489      5.424408
  O      -4.057430     -2.836438      5.873835
  C      -6.582124     -4.210927      3.960501
  C      -6.836871     -3.245652      4.960359
  C      -7.681950     -2.164533      4.762298
  Cl     -7.803707     -1.021876      6.055343
  C      -8.363136     -1.992879      3.534817
  C      -9.222942     -0.831984      3.212746
  O      -9.779509     -0.110294      4.030348
  C      -9.364765     -0.397477      1.739257
  O      -8.531330     -0.607215      0.884705
  C      -8.204161     -3.010669      2.589292
  C      -7.358689     -4.112772      2.759507
  C      -7.288883     -5.029386      1.601107
  O      -8.089742     -5.023289      0.678677
  C      -2.042697     -6.007800      7.236684
  C      -0.748316     -6.407249      7.660799
  C      -0.349688     -6.314563      8.984117
  Cl      1.285796     -6.729049      9.329296
  C      -1.220933     -5.843597     10.013447
  C      -0.864961     -5.814862     11.448212
  O      -0.026498     -6.533288     11.978386
  C      -1.540474     -4.782173     12.375812
  O      -2.155591     -3.804016     12.009816
  C      -2.493673     -5.454272      9.608647
  C      -2.915438     -5.505117      8.269151
  C      -4.263290     -5.201659      7.977967
  O      -4.737630     -5.090584      6.812140
  H      -4.350999     -2.322963      0.790741
  H      -5.887767      3.876944      3.293830
  H      -4.883160      0.690725      4.692080
  H      -4.308469     -0.869309      6.189465
  H      -6.365429     -3.373578      5.930459
  H     -10.261640      0.245675      1.576270
  H      -8.740264     -2.956016      1.642209
  H      -6.439967     -5.742369      1.574467
  H      -0.009678     -6.747937      6.940207
  H      -1.325783     -5.004853     13.448233
  H      -3.209824     -5.106168     10.352024
  H      -4.978642     -5.092737      8.809492
  N      -1.862049     -3.834986      4.961310
  H      -0.984404     -4.255768      4.651259
  H      -1.798202     -2.824658      4.813058
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.649960444157
  N      -3.789418     -3.484911      3.155850
  C      -3.486104     -4.275781      1.961620
  C      -2.685715     -5.512947      2.311199
  N      -3.341764     -6.270119      3.414780
  C      -4.624259     -6.884848      2.937917
  C      -5.724757     -6.538006      3.927406
  N      -5.597257     -5.133564      4.284320
  Mo     -3.697327     -4.628748      5.024231
  N      -2.457070     -6.122938      5.955241
  C      -1.583272     -6.845761      5.037705
  C      -2.458385     -7.359787      3.929991
  H      -1.116700     -7.708616      5.535838
  H      -0.756703     -6.215978      4.661720
  H      -3.113461     -8.135529      4.345577
  H      -1.881134     -7.799602      3.102155
  H      -6.716490     -6.776901      3.516148
  H      -5.600227     -7.147038      4.839993
  H      -4.849642     -6.493277      1.940557
  H      -4.499124     -7.971051      2.838576
  H      -2.888746     -3.686589      1.248126
  H      -4.420204     -4.547133      1.438512
  H      -1.677594     -5.234590      2.643422
  H      -2.590309     -6.159878      1.423364
  C      -4.188376     -2.218193      2.967826
  C      -4.453224     -1.695899      1.663295
  C      -4.894452     -0.406190      1.462697
  Cl     -5.149151      0.095635     -0.164122
  C      -5.087748      0.513347      2.547391
  C      -5.665690      1.865512      2.396080
  O      -6.440992      2.201356      1.509464
  C      -5.261459      2.977853      3.388239
  O      -4.330821      2.929044      4.163191
  C      -4.789009      0.042531      3.813130
  C      -4.380905     -1.288115      4.066497
  C      -4.248163     -1.643789      5.415160
  O      -4.081849     -2.826031      5.863263
  C      -6.588332     -4.209513      3.975382
  C      -6.854581     -3.245792      4.973480
  C      -7.695805     -2.163196      4.766230
  Cl     -7.827604     -1.018692      6.056747
  C      -8.363756     -1.990538      3.531368
  C      -9.218292     -0.828472      3.199177
  O      -9.788843     -0.109579      4.009487
  C      -9.342966     -0.395253      1.723559
  O      -8.502655     -0.610709      0.877442
  C      -8.194736     -3.007868      2.587269
  C      -7.352086     -4.110866      2.766866
  C      -7.272277     -5.031443      1.611966
  O      -8.049956     -5.011882      0.669858
  C      -2.035732     -6.004419      7.240146
  C      -0.739587     -6.406424      7.656101
  C      -0.336352     -6.324664      8.978946
  Cl      1.300472     -6.741175      9.314831
  C      -1.204415     -5.863175     10.015178
  C      -0.844432     -5.849197     11.449242
  O      -0.004480     -6.573097     11.969527
  C      -1.516633     -4.825904     12.389800
  O      -2.133581     -3.844247     12.036184
  C      -2.478054     -5.469176      9.617540
  C      -2.903760     -5.508231      8.278951
  C      -4.250913     -5.195342      7.994692
  O      -4.730549     -5.068346      6.832979
  H      -4.341292     -2.324463      0.784615
  H      -5.901213      3.883130      3.255657
  H      -4.921827      0.697677      4.673081
  H      -4.352824     -0.860995      6.180043
  H      -6.390123     -3.372317      5.947336
  H     -10.233917      0.253749      1.551444
  H      -8.720327     -2.952767      1.634232
  H      -6.435912     -5.760058      1.606914
  H      -0.003617     -6.741205      6.929895
  H      -1.296662     -5.059034     13.458962
  H      -3.191646     -5.126530     10.365962
  H      -4.961075     -5.089156      8.831176
  N      -1.866025     -3.826458      4.976722
  H      -0.976762     -4.266765      4.733464
  H      -1.793038     -2.825945      4.775349
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.650977027680
  N      -3.780128     -3.486060      3.148972
  C      -3.463380     -4.277052      1.958378
  C      -2.669798     -5.514949      2.318946
  N      -3.341034     -6.267936      3.416330
  C      -4.621718     -6.875684      2.929070
  C      -5.724111     -6.538074      3.919844
  N      -5.598043     -5.135659      4.288265
  Mo     -3.699784     -4.624349      5.022978
  N      -2.457126     -6.116086      5.957722
  C      -1.588552     -6.849006      5.042923
  C      -2.466496     -7.361891      3.936874
  H      -1.129020     -7.712742      5.546208
  H      -0.756184     -6.228901      4.662826
  H      -3.126462     -8.133243      4.352996
  H      -1.889889     -7.806362      3.110990
  H      -6.715479     -6.775408      3.506837
  H      -5.598473     -7.153638      4.827836
  H      -4.843341     -6.471701      1.936100
  H      -4.497485     -7.960957      2.816955
  H      -2.857188     -3.689249      1.251060
  H      -4.391687     -4.547172      1.424312
  H      -1.666167     -5.237192      2.664599
  H      -2.564385     -6.163766      1.433642
  C      -4.190510     -2.223535      2.952652
  C      -4.446046     -1.707692      1.643814
  C      -4.892228     -0.420823      1.433754
  Cl     -5.133674      0.071937     -0.197608
  C      -5.101479      0.501757      2.512674
  C      -5.677782      1.853331      2.350165
  O      -6.439051      2.189043      1.451455
  C      -5.292066      2.966879      3.348719
  O      -4.373151      2.921498      4.137809
  C      -4.816436      0.035821      3.783454
  C      -4.403206     -1.291310      4.045576
  C      -4.281310     -1.642268      5.396074
  O      -4.109395     -2.822257      5.846902
  C      -6.592331     -4.210984      3.985306
  C      -6.869893     -3.264379      4.996307
  C      -7.708749     -2.178015      4.797997
  Cl     -7.851302     -1.052723      6.104105
  C      -8.363894     -1.985244      3.559389
  C      -9.213970     -0.817336      3.236245
  O      -9.793948     -0.111607      4.051309
  C      -9.314043     -0.356099      1.766859
  O      -8.466418     -0.567200      0.926808
  C      -8.185974     -2.987702      2.601439
  C      -7.346248     -4.094300      2.772068
  C      -7.262684     -5.000323      1.605870
  O      -8.021711     -4.952004      0.649531
  C      -2.032540     -5.998464      7.242220
  C      -0.734876     -6.399146      7.654450
  C      -0.330254     -6.322500      8.977371
  Cl      1.308334     -6.735321      9.308803
  C      -1.198670     -5.868277     10.016449
  C      -0.837600     -5.860989     11.450333
  O       0.002957     -6.587140     11.966538
  C      -1.513448     -4.846428     12.397755
  O      -2.132414     -3.863725     12.050531
  C      -2.473545     -5.475026      9.621812
  C      -2.900131     -5.508113      8.283373
  C      -4.247324     -5.192700      8.001639
  O      -4.729078     -5.054606      6.842652
  H      -4.320772     -2.338745      0.768772
  H      -5.932716      3.870014      3.206235
  H      -4.963177      0.692623      4.639904
  H      -4.400481     -0.858543      6.157840
  H      -6.411733     -3.404352      5.971462
  H     -10.200820      0.298015      1.592388
  H      -8.702990     -2.918280      1.644684
  H      -6.443735     -5.747622      1.607691
  H       0.000681     -6.728891      6.925395
  H      -1.288682     -5.083303     13.465083
  H      -3.187119     -5.137203     10.372517
  H      -4.954979     -5.091654      8.841068
  N      -1.870776     -3.822171      4.989147
  H      -0.971115     -4.276643      4.821601
  H      -1.783226     -2.833064      4.743115
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.651872539330
  N      -3.770547     -3.488786      3.145796
  C      -3.438172     -4.276673      1.957386
  C      -2.654960     -5.517836      2.328387
  N      -3.343910     -6.266173      3.418229
  C      -4.622959     -6.865937      2.919533
  C      -5.727597     -6.539181      3.912082
  N      -5.603354     -5.138721      4.292526
  Mo     -3.707588     -4.622918      5.022541
  N      -2.460161     -6.110145      5.959158
  C      -1.598176     -6.853655      5.046410
  C      -2.480954     -7.365873      3.944432
  H      -1.144427     -7.717302      5.555168
  H      -0.761897     -6.242543      4.659678
  H      -3.147208     -8.130300      4.363539
  H      -1.907413     -7.817665      3.120309
  H      -6.718321     -6.774636      3.496751
  H      -5.601387     -7.161768      4.815181
  H      -4.841302     -6.447457      1.932115
  H      -4.499216     -7.949853      2.792354
  H      -2.820107     -3.688640      1.260486
  H      -4.359045     -4.542348      1.408368
  H      -1.656147     -5.242243      2.689417
  H      -2.539122     -6.168605      1.445928
  C      -4.192004     -2.229865      2.944022
  C      -4.437430     -1.717424      1.631996
  C      -4.886396     -0.432364      1.414358
  Cl     -5.117227      0.052886     -0.220545
  C      -5.108268      0.492299      2.488563
  C      -5.677042      1.845859      2.316705
  O      -6.418137      2.187145      1.403303
  C      -5.305072      2.958236      3.322172
  O      -4.393323      2.914705      4.119714
  C      -4.839137      0.027667      3.763431
  C      -4.424646     -1.297558      4.032591
  C      -4.316392     -1.644998      5.384951
  O      -4.141366     -2.822630      5.839079
  C      -6.600981     -4.214288      3.992215
  C      -6.894526     -3.285849      5.015026
  C      -7.732986     -2.197560      4.823132
  Cl     -7.892666     -1.092195      6.144004
  C      -8.371954     -1.986125      3.579299
  C      -9.218833     -0.814031      3.262367
  O      -9.816293     -0.125429      4.079409
  C      -9.300559     -0.332812      1.797793
  O      -8.437467     -0.524007      0.968795
  C      -8.179750     -2.972724      2.608046
  C      -7.340530     -4.080559      2.771670
  C      -7.245545     -4.970326      1.593712
  O      -7.982673     -4.895540      0.621951
  C      -2.030951     -5.992667      7.242662
  C      -0.730651     -6.390353      7.649013
  C      -0.321748     -6.315590      8.970931
  Cl      1.319614     -6.722795      9.295288
  C      -1.188706     -5.867538     10.013622
  C      -0.822631     -5.862985     11.446271
  O       0.024676     -6.585552     11.956541
  C      -1.495677     -4.851146     12.398564
  O      -2.125507     -3.873711     12.055870
  C      -2.466570     -5.478178      9.624305
  C      -2.897101     -5.508398      8.287102
  C      -4.246084     -5.195230      8.009804
  O      -4.731090     -5.048348      6.854104
  H      -4.300500     -2.349568      0.759538
  H      -5.934563      3.866273      3.162245
  H      -4.998412      0.684987      4.617197
  H      -4.448871     -0.859940      6.143196
  H      -6.444984     -3.438104      5.992456
  H     -10.175310      0.338120      1.626718
  H      -8.684859     -2.889634      1.646058
  H      -6.444205     -5.735444      1.605027
  H       0.003014     -6.716003      6.916056
  H      -1.270260     -5.091792     13.464901
  H      -3.178921     -5.145344     10.378422
  H      -4.950615     -5.102195      8.852995
  N      -1.880214     -3.820485      5.004066
  H      -0.974148     -4.283904      4.913550
  H      -1.773216     -2.842599      4.724125
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.652656316401
  N      -3.762217     -3.491719      3.146176
  C      -3.412903     -4.274127      1.958862
  C      -2.642810     -5.520456      2.338967
  N      -3.351030     -6.263828      3.420147
  C      -4.629463     -6.853498      2.909549
  C      -5.735529     -6.538837      3.904816
  N      -5.612823     -5.140934      4.298504
  Mo     -3.719032     -4.623303      5.023312
  N      -2.466298     -6.106083      5.959972
  C      -1.612332     -6.859772      5.047788
  C      -2.502069     -7.370969      3.951551
  H      -1.162970     -7.722920      5.561246
  H      -0.774096     -6.256301      4.652788
  H      -3.175963     -8.126243      4.375300
  H      -1.934126     -7.832132      3.128664
  H      -6.725727     -6.771103      3.486707
  H      -5.609350     -7.169712      4.802164
  H      -4.845272     -6.418253      1.928965
  H      -4.506701     -7.935575      2.765010
  H      -2.780958     -3.684443      1.275801
  H      -4.324962     -4.532845      1.391965
  H      -1.648782     -5.248943      2.716420
  H      -2.517220     -6.173066      1.459384
  C      -4.194254     -2.236211      2.940769
  C      -4.428701     -1.725230      1.626180
  C      -4.878511     -0.441228      1.401886
  Cl     -5.100273      0.037019     -0.236192
  C      -5.110184      0.485356      2.472004
  C      -5.664976      1.843554      2.292790
  O      -6.379048      2.196969      1.362594
  C      -5.303066      2.951033      3.307678
  O      -4.412764      2.896249      4.128537
  C      -4.858935      0.019587      3.750281
  C      -4.446613     -1.305086      4.025571
  C      -4.354107     -1.649730      5.379835
  O      -4.177110     -2.824557      5.838656
  C      -6.613813     -4.217656      3.998306
  C      -6.924444     -3.305585      5.030194
  C      -7.762310     -2.215800      4.840781
  Cl     -7.941840     -1.127822      6.173254
  C      -8.382667     -1.988411      3.590548
  C      -9.226187     -0.813124      3.275589
  O      -9.837406     -0.136159      4.091937
  C      -9.280478     -0.310512      1.816481
  O      -8.415478     -0.512423      0.992178
  C      -8.173466     -2.960164      2.608141
  C      -7.335070     -4.068931      2.768665
  C      -7.223020     -4.944150      1.581085
  O      -7.931240     -4.842427      0.590348
  C      -2.031118     -5.988233      7.241929
  C      -0.727671     -6.382821      7.640794
  C      -0.311968     -6.307601      8.960764
  Cl      1.332647     -6.709276      9.275633
  C      -1.175224     -5.863401     10.007761
  C      -0.800873     -5.857980     11.438309
  O       0.051199     -6.578891     11.943213
  C      -1.472211     -4.849656     12.395454
  O      -2.098379     -3.868492     12.056599
  C      -2.457071     -5.479236      9.625567
  C      -2.894144     -5.508941      8.290571
  C      -4.245993     -5.200528      8.019395
  O      -4.735036     -5.047184      6.867255
  H      -4.281442     -2.357701      0.755640
  H      -5.932268      3.859371      3.147991
  H      -5.028743      0.677281      4.601763
  H      -4.499023     -0.862880      6.134131
  H      -6.484700     -3.467895      6.010546
  H     -10.162159      0.347602      1.631317
  H      -8.663754     -2.864513      1.639601
  H      -6.437674     -5.724949      1.604160
  H       0.002595     -6.706138      6.903278
  H      -1.227109     -5.081486     13.459374
  H      -3.166810     -5.150659     10.384001
  H      -4.947064     -5.116485      8.866634
  N      -1.892622     -3.821189      5.020311
  H      -0.984589     -4.289046      5.004249
  H      -1.763860     -2.853441      4.715765
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.653356714005
  N      -3.752252     -3.500341      3.139319
  C      -3.380125     -4.277823      1.955257
  C      -2.620724     -5.527098      2.345734
  N      -3.349599     -6.265307      3.416538
  C      -4.625763     -6.843936      2.890016
  C      -5.735218     -6.542743      3.884966
  N      -5.615870     -5.148985      4.295491
  Mo     -3.724526     -4.627809      5.017703
  N      -2.469918     -6.105342      5.959611
  C      -1.620696     -6.867220      5.049630
  C      -2.515175     -7.379044      3.956674
  H      -1.174406     -7.729198      5.567493
  H      -0.781643     -6.268461      4.648868
  H      -3.197719     -8.124309      4.384291
  H      -1.950896     -7.850909      3.137300
  H      -6.723960     -6.771933      3.461576
  H      -5.610565     -7.183525      4.775410
  H      -4.835628     -6.391057      1.916250
  H      -4.503983     -7.923676      2.727579
  H      -2.734270     -3.684919      1.288027
  H      -4.280514     -4.532663      1.368043
  H      -1.632335     -5.259247      2.740559
  H      -2.484047     -6.181368      1.469225
  C      -4.195913     -2.249640      2.926641
  C      -4.416284     -1.742545      1.608139
  C      -4.869527     -0.461268      1.374191
  Cl     -5.076466      0.008360     -0.268225
  C      -5.117064      0.468132      2.438273
  C      -5.661284      1.828879      2.248460
  O      -6.353456      2.188501      1.304135
  C      -5.325329      2.930631      3.278484
  O      -4.448443      2.876292      4.113686
  C      -4.885554      0.003991      3.720948
  C      -4.472138     -1.318362      4.004906
  C      -4.396922     -1.658886      5.361210
  O      -4.214744     -2.829655      5.826384
  C      -6.619961     -4.224406      4.005958
  C      -6.940053     -3.334711      5.053999
  C      -7.777222     -2.241625      4.879652
  Cl     -7.969440     -1.180829      6.231992
  C      -8.384933     -1.988275      3.628408
  C      -9.227218     -0.807470      3.330400
  O      -9.850217     -0.151534      4.154817
  C      -9.255482     -0.265849      1.884270
  O      -8.372698     -0.440538      1.072405
  C      -8.165261     -2.938451      2.627484
  C      -7.329321     -4.051154      2.772964
  C      -7.210439     -4.904622      1.570184
  O      -7.893629     -4.766052      0.566323
  C      -2.032100     -5.983978      7.240982
  C      -0.726938     -6.375034      7.637706
  C      -0.308252     -6.296164      8.956656
  Cl      1.338383     -6.692745      9.267995
  C      -1.170488     -5.852326     10.004371
  C      -0.793177     -5.841929     11.434043
  O       0.060033     -6.560851     11.939851
  C      -1.468889     -4.835910     12.390188
  O      -2.107550     -3.863169     12.050405
  C      -2.454555     -5.473022      9.624264
  C      -2.894152     -5.505897      8.290458
  C      -4.247873     -5.202631      8.020601
  O      -4.736965     -5.048239      6.869614
  H      -4.254707     -2.375889      0.740797
  H      -5.949015      3.840435      3.106189
  H      -5.069528      0.662683      4.568729
  H      -4.559273     -0.870675      6.110738
  H      -6.505404     -3.515000      6.033525
  H     -10.128373      0.405409      1.704772
  H      -8.646718     -2.823385      1.656729
  H      -6.445837     -5.705438      1.594649
  H       0.002137     -6.698838      6.899253
  H      -1.230981     -5.070369     13.455145
  H      -3.163633     -5.145766     10.383960
  H      -4.948890     -5.124318      8.868567
  N      -1.901881     -3.822886      5.031746
  H      -0.993874     -4.287250      5.092805
  H      -1.756330     -2.863688      4.707776
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.653899311204
  N      -3.745932     -3.507338      3.133613
  C      -3.348730     -4.278692      1.953255
  C      -2.601536     -5.532240      2.353386
  N      -3.349948     -6.266092      3.413424
  C      -4.623047     -6.836007      2.871787
  C      -5.736702     -6.549161      3.866474
  N      -5.624169     -5.158936      4.292994
  Mo     -3.734406     -4.632787      5.011214
  N      -2.476922     -6.104098      5.958731
  C      -1.631001     -6.871648      5.050397
  C      -2.529667     -7.385287      3.962722
  H      -1.184716     -7.731357      5.571845
  H      -0.794195     -6.273848      4.643632
  H      -3.220708     -8.119501      4.395805
  H      -1.970212     -7.869130      3.147012
  H      -6.723434     -6.777554      3.437690
  H      -5.612966     -7.198861      4.750566
  H      -4.827984     -6.366854      1.904974
  H      -4.499778     -7.913112      2.692404
  H      -2.686413     -3.682158      1.305432
  H      -4.235199     -4.527052      1.342616
  H      -1.618470     -5.270354      2.765062
  H      -2.455382     -6.187388      1.479199
  C      -4.197421     -2.260117      2.915175
  C      -4.403328     -1.754011      1.593993
  C      -4.853587     -0.472800      1.353236
  Cl     -5.052329     -0.009862     -0.292038
  C      -5.109050      0.459885      2.412535
  C      -5.631959      1.827515      2.214017
  O      -6.284896      2.203578      1.248337
  C      -5.305275      2.923064      3.253926
  O      -4.444341      2.859703      4.104966
  C      -4.900099     -0.006541      3.698454
  C      -4.492744     -1.329261      3.988618
  C      -4.436269     -1.667872      5.346479
  O      -4.253818     -2.835455      5.817997
  C      -6.633330     -4.235790      4.012654
  C      -6.971694     -3.372965      5.077042
  C      -7.813137     -2.280862      4.916692
  Cl     -8.028312     -1.251112      6.289339
  C      -8.403966     -2.001716      3.662931
  C      -9.247397     -0.818188      3.378926
  O      -9.896804     -0.191441      4.205486
  C      -9.253961     -0.244441      1.945002
  O      -8.348783     -0.383958      1.151138
  C      -8.165030     -2.926210      2.642910
  C      -7.326718     -4.038892      2.774498
  C      -7.189859     -4.866136      1.555478
  O      -7.844007     -4.692639      0.537743
  C      -2.035815     -5.978414      7.238630
  C      -0.728837     -6.366123      7.632702
  C      -0.306866     -6.283670      8.950457
  Cl      1.341400     -6.676886      9.258538
  C      -1.167350     -5.839954      9.999348
  C      -0.786294     -5.825981     11.427962
  O       0.071581     -6.540478     11.932223
  C      -1.459532     -4.817480     12.383064
  O      -2.094076     -3.842530     12.042009
  C      -2.453898     -5.465493      9.621750
  C      -2.896480     -5.501896      8.289396
  C      -4.252654     -5.205940      8.020955
  O      -4.742259     -5.053186      6.870664
  H      -4.233226     -2.387892      0.728717
  H      -5.915771      3.839657      3.070653
  H      -5.093813      0.652446      4.543700
  H      -4.615115     -0.879172      6.091996
  H      -6.545423     -3.571701      6.056708
  H     -10.122424      0.433530      1.769452
  H      -8.632853     -2.790297      1.668092
  H      -6.444839     -5.684780      1.583006
  H      -0.001410     -6.691566      6.893243
  H      -1.207366     -5.041359     13.446991
  H      -3.162297     -5.140377     10.382931
  H      -4.954068     -5.132632      8.869133
  N      -1.915643     -3.820094      5.041392
  H      -1.011210     -4.276604      5.173294
  H      -1.757487     -2.870020      4.697385
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.654240422736
  N      -3.740749     -3.513581      3.130037
  C      -3.320482     -4.278949      1.953006
  C      -2.586707     -5.537955      2.360357
  N      -3.353270     -6.266415      3.411295
  C      -4.624814     -6.827197      2.857497
  C      -5.740439     -6.553084      3.853349
  N      -5.632964     -5.166586      4.294237
  Mo     -3.741760     -4.637416      5.005871
  N      -2.484065     -6.104674      5.958284
  C      -1.642903     -6.877690      5.050074
  C      -2.547886     -7.391787      3.969014
  H      -1.195701     -7.735809      5.573146
  H      -0.809613     -6.279541      4.637209
  H      -3.248300     -8.113003      4.408912
  H      -1.995757     -7.889320      3.156524
  H      -6.725833     -6.780119      3.420500
  H      -5.617264     -7.211059      4.731456
  H      -4.826757     -6.342960      1.897670
  H      -4.500915     -7.901766      2.662405
  H      -2.642199     -3.678978      1.324840
  H      -4.193057     -4.519806      1.320141
  H      -1.607326     -5.284596      2.785557
  H      -2.435351     -6.193901      1.487720
  C      -4.198229     -2.269609      2.905005
  C      -4.390199     -1.765282      1.581196
  C      -4.837182     -0.484147      1.333359
  Cl     -5.029629     -0.029848     -0.315144
  C      -5.099298      0.452795      2.387462
  C      -5.599299      1.827547      2.180503
  O      -6.216017      2.219433      1.197405
  C      -5.292226      2.914125      3.236047
  O      -4.440604      2.847986      4.096295
  C      -4.912890     -0.015629      3.676437
  C      -4.511880     -1.338634      3.972985
  C      -4.473662     -1.675601      5.332123
  O      -4.290442     -2.840011      5.810196
  C      -6.646268     -4.244706      4.021390
  C      -7.004617     -3.407661      5.099649
  C      -7.851793     -2.318286      4.950607
  Cl     -8.095177     -1.319189      6.341042
  C      -8.425098     -2.015704      3.694179
  C      -9.273308     -0.832637      3.422530
  O      -9.946595     -0.233068      4.249804
  C      -9.246162     -0.218288      2.006001
  O      -8.326722     -0.343570      1.226271
  C      -8.162098     -2.912969      2.656410
  C      -7.320075     -4.024347      2.776817
  C      -7.157821     -4.824044      1.542783
  O      -7.775262     -4.613898      0.509048
  C      -2.037727     -5.974349      7.235952
  C      -0.729274     -6.360998      7.626250
  C      -0.302265     -6.274330      8.942250
  Cl      1.347110     -6.667503      9.245563
  C      -1.158595     -5.827743      9.993020
  C      -0.772569     -5.809455     11.420192
  O       0.091431     -6.517913     11.922457
  C      -1.438766     -4.794106     12.372921
  O      -2.096455     -3.834903     12.030949
  C      -2.447121     -5.455309      9.619050
  C      -2.894390     -5.496044      8.288832
  C      -4.252614     -5.205209      8.022755
  O      -4.742943     -5.056298      6.872663
  H      -4.213252     -2.400243      0.718064
  H      -5.885724      3.838500      3.036481
  H      -5.116152      0.643686      4.519076
  H      -4.668390     -0.886798      6.073878
  H      -6.587218     -3.623078      6.079682
  H     -10.127344      0.438893      1.814990
  H      -8.613410     -2.756106      1.676717
  H      -6.430941     -5.658630      1.574672
  H      -0.004838     -6.690615      6.885553
  H      -1.206797     -5.028977     13.439129
  H      -3.153079     -5.129411     10.382177
  H      -4.954077     -5.132994      8.871021
  N      -1.925711     -3.817028      5.050259
  H      -1.027695     -4.263205      5.245953
  H      -1.758192     -2.873270      4.694154
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.654635675163
  N      -3.731044     -3.523048      3.123831
  C      -3.288584     -4.283573      1.950575
  C      -2.568477     -5.547904      2.364646
  N      -3.354887     -6.268563      3.407092
  C      -4.625133     -6.817671      2.840081
  C      -5.742788     -6.553704      3.834957
  N      -5.635514     -5.172380      4.290834
  Mo     -3.742339     -4.642905      4.998666
  N      -2.490492     -6.108390      5.958282
  C      -1.654671     -6.889192      5.051464
  C      -2.566483     -7.401342      3.974216
  H      -1.209763     -7.747600      5.575759
  H      -0.822001     -6.293224      4.634796
  H      -3.278039     -8.108299      4.419465
  H      -2.021237     -7.913371      3.166071
  H      -6.726832     -6.776085      3.396524
  H      -5.623204     -7.220664      4.706813
  H      -4.821956     -6.318681      1.886706
  H      -4.503482     -7.889897      2.630260
  H      -2.596416     -3.680624      1.340410
  H      -4.147682     -4.519157      1.298103
  H      -1.592005     -5.303621      2.801156
  H      -2.413878     -6.205275      1.493685
  C      -4.194099     -2.282439      2.888897
  C      -4.368700     -1.781914      1.561482
  C      -4.815760     -0.502484      1.303685
  Cl     -4.991637     -0.057620     -0.349234
  C      -5.093576      0.438006      2.350781
  C      -5.579493      1.815964      2.133925
  O      -6.166231      2.217437      1.136482
  C      -5.313428      2.893102      3.210103
  O      -4.489264      2.824541      4.096669
  C      -4.930626     -0.029528      3.643271
  C      -4.531498     -1.350634      3.948529
  C      -4.513859     -1.685470      5.308512
  O      -4.326189     -2.846280      5.792074
  C      -6.649966     -4.247995      4.029640
  C      -7.023057     -3.435338      5.121524
  C      -7.875959     -2.348473      4.986048
  Cl     -8.145616     -1.381148      6.393904
  C      -8.436946     -2.022584      3.729766
  C      -9.295719     -0.843216      3.475422
  O      -9.991209     -0.275229      4.306410
  C      -9.237804     -0.181910      2.081158
  O      -8.288563     -0.258650      1.330817
  C      -8.151763     -2.891116      2.674204
  C      -7.306093     -4.001106      2.781083
  C      -7.122258     -4.772795      1.532567
  O      -7.701334     -4.522559      0.485484
  C      -2.040590     -5.973614      7.234851
  C      -0.732527     -6.362199      7.624417
  C      -0.302527     -6.270858      8.939366
  Cl      1.346642     -6.666697      9.240601
  C      -1.155126     -5.816955      9.989883
  C      -0.765848     -5.792162     11.416147
  O       0.091134     -6.506375     11.922263
  C      -1.436425     -4.778460     12.367399
  O      -2.079974     -3.810462     12.023189
  C      -2.443920     -5.443674      9.616735
  C      -2.893519     -5.489172      8.287863
  C      -4.251900     -5.198643      8.021219
  O      -4.740004     -5.054480      6.869931
  H      -4.179482     -2.418058      0.701806
  H      -5.924772      3.806962      3.015777
  H      -5.149419      0.629990      4.481910
  H      -4.727371     -0.897167      6.045903
  H      -6.610663     -3.666877      6.100134
  H     -10.114935      0.481551      1.893320
  H      -8.590093     -2.713662      1.692082
  H      -6.418015     -5.626531      1.566572
  H      -0.010200     -6.697950      6.884403
  H      -1.189875     -5.001808     13.432802
  H      -3.147719     -5.113085     10.379849
  H      -4.954429     -5.122904      8.868264
  N      -1.929574     -3.818204      5.060885
  H      -1.040382     -4.252186      5.315966
  H      -1.754592     -2.876586      4.703026
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.654942999982
  N      -3.719312     -3.529034      3.114589
  C      -3.258023     -4.286355      1.946170
  C      -2.548729     -5.553977      2.367946
  N      -3.350295     -6.268694      3.402864
  C      -4.617545     -6.809478      2.822327
  C      -5.741713     -6.553007      3.812216
  N      -5.636974     -5.176044      4.282669
  Mo     -3.743315     -4.645375      4.989264
  N      -2.493590     -6.107627      5.957551
  C      -1.660672     -6.895517      5.053462
  C      -2.575526     -7.406196      3.978829
  H      -1.219208     -7.754082      5.580335
  H      -0.826615     -6.302654      4.635050
  H      -3.296231     -8.101134      4.428462
  H      -2.035377     -7.930555      3.175133
  H      -6.722913     -6.770515      3.364615
  H      -5.629424     -7.228164      4.678717
  H      -4.806872     -6.299624      1.873288
  H      -4.496149     -7.879710      2.601747
  H      -2.553725     -3.682503      1.350766
  H      -4.105162     -4.518261      1.277258
  H      -1.574774     -5.316334      2.812903
  H      -2.391040     -6.212857      1.498670
  C      -4.183492     -2.289921      2.872791
  C      -4.344944     -1.791423      1.543163
  C      -4.786583     -0.511179      1.279351
  Cl     -4.956984     -0.073361     -0.376012
  C      -5.067668      0.433408      2.321803
  C      -5.535938      1.816116      2.098136
  O      -6.079214      2.232000      1.082167
  C      -5.281297      2.889415      3.181114
  O      -4.466729      2.818433      4.076425
  C      -4.924552     -0.035073      3.616326
  C      -4.535173     -1.357554      3.927390
  C      -4.537302     -1.691543      5.287736
  O      -4.352378     -2.850145      5.777128
  C      -6.657427     -4.253155      4.036086
  C      -7.046420     -3.469127      5.143138
  C      -7.911266     -2.389463      5.025423
  Cl     -8.205409     -1.457339      6.451779
  C      -8.466024     -2.041236      3.772221
  C      -9.340921     -0.869325      3.538005
  O     -10.061844     -0.338818      4.371886
  C      -9.283678     -0.177023      2.158737
  O      -8.322786     -0.213172      1.420150
  C      -8.159753     -2.878911      2.698265
  C      -7.304152     -3.982694      2.787771
  C      -7.103441     -4.726249      1.525397
  O      -7.649178     -4.437901      0.470169
  C      -2.043828     -5.971055      7.233665
  C      -0.737156     -6.362617      7.625494
  C      -0.307900     -6.267936      8.940421
  Cl      1.340018     -6.667373      9.244178
  C      -1.159759     -5.807814      9.988955
  C      -0.771177     -5.778453     11.415276
  O       0.084465     -6.491932     11.924686
  C      -1.439287     -4.758734     12.361927
  O      -2.075212     -3.787333     12.013234
  C      -2.447666     -5.433066      9.613791
  C      -2.896468     -5.482309      8.284925
  C      -4.254785     -5.194137      8.015476
  O      -4.741745     -5.055651      6.862913
  H      -4.151679     -2.430077      0.686240
  H      -5.885236      3.806436      2.978529
  H      -5.150886      0.625417      4.452156
  H      -4.763925     -0.902409      6.020585
  H      -6.633898     -3.715302      6.118271
  H     -10.171354      0.473955      1.976971
  H      -8.590852     -2.682432      1.716507
  H      -6.417833     -5.594929      1.556353
  H      -0.015304     -6.703217      6.887183
  H      -1.186579     -4.973945     13.427584
  H      -3.151426     -5.098808     10.375382
  H      -4.958748     -5.116139      8.861149
  N      -1.935911     -3.811318      5.066886
  H      -1.052965     -4.235979      5.356552
  H      -1.758830     -2.874777      4.697493
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.655255388789
  N      -3.709527     -3.542348      3.101457
  C      -3.225342     -4.297113      1.940043
  C      -2.528714     -5.568235      2.372343
  N      -3.347711     -6.273014      3.400455
  C      -4.611887     -6.804119      2.804401
  C      -5.744968     -6.554041      3.786002
  N      -5.640326     -5.182866      4.274383
  Mo     -3.744939     -4.650722      4.977479
  N      -2.497938     -6.107526      5.958321
  C      -1.669424     -6.905642      5.058237
  C      -2.589327     -7.415239      3.988491
  H      -1.232742     -7.764191      5.589052
  H      -0.833034     -6.318003      4.637054
  H      -3.321291     -8.093560      4.445666
  H      -2.057126     -7.956533      3.190741
  H      -6.721997     -6.762988      3.325023
  H      -5.645291     -7.239585      4.646012
  H      -4.792135     -6.282676      1.859936
  H      -4.491338     -7.872329      2.572898
  H      -2.507548     -3.692531      1.361647
  H      -4.057811     -4.526521      1.252604
  H      -1.556798     -5.338393      2.824783
  H      -2.369432     -6.230752      1.506089
  C      -4.178385     -2.306313      2.848780
  C      -4.328511     -1.813741      1.515842
  C      -4.770874     -0.535182      1.243182
  Cl     -4.940050     -0.109850     -0.415522
  C      -5.059723      0.414768      2.278168
  C      -5.516288      1.799250      2.044325
  O      -6.009340      2.226811      1.007781
  C      -5.292471      2.870044      3.136751
  O      -4.487806      2.807334      4.041768
  C      -4.936392     -0.051479      3.575420
  C      -4.551002     -1.372746      3.895470
  C      -4.574612     -1.703480      5.256134
  O      -4.388836     -2.858177      5.753263
  C      -6.664547     -4.258361      4.047963
  C      -7.084196     -3.521343      5.175563
  C      -7.961141     -2.449065      5.079521
  Cl     -8.303860     -1.577282      6.532669
  C      -8.488012     -2.056284      3.826968
  C      -9.375263     -0.889225      3.615804
  O     -10.140952     -0.413924      4.442672
  C      -9.276181     -0.131244      2.273638
  O      -8.280891     -0.108397      1.580489
  C      -8.142092     -2.842117      2.726898
  C      -7.280672     -3.942221      2.795745
  C      -7.035158     -4.632696      1.512023
  O      -7.518008     -4.281965      0.445003
  C      -2.047495     -5.968743      7.233387
  C      -0.743454     -6.367087      7.627641
  C      -0.314397     -6.268314      8.942288
  Cl      1.330474     -6.677871      9.249464
  C      -1.163604     -5.797668      9.988417
  C      -0.775124     -5.764151     11.414603
  O       0.081510     -6.475112     11.925897
  C      -1.430857     -4.730103     12.354617
  O      -2.057994     -3.755164     11.999970
  C      -2.449470     -5.417609      9.611096
  C      -2.898107     -5.471634      8.282472
  C      -4.255798     -5.184375      8.009827
  O      -4.742023     -5.056264      6.855461
  H      -4.129216     -2.456115      0.663122
  H      -5.898921      3.783088      2.923881
  H      -5.174120      0.610663      4.406740
  H      -4.820189     -0.913727      5.982489
  H      -6.683729     -3.796466      6.148167
  H     -10.171822      0.505262      2.080198
  H      -8.546556     -2.606809      1.742175
  H      -6.379193     -5.524316      1.538736
  H      -0.023501     -6.716267      6.891384
  H      -1.173051     -4.936869     13.420752
  H      -3.152061     -5.076630     10.370773
  H      -4.960817     -5.099546      8.853988
  N      -1.944875     -3.802003      5.074914
  H      -1.067143     -4.218381      5.390765
  H      -1.770221     -2.866848      4.701498
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.655608935088
  N      -3.701142     -3.548889      3.090567
  C      -3.207390     -4.304571      1.933615
  C      -2.519924     -5.578076      2.373162
  N      -3.346904     -6.273760      3.401424
  C      -4.610530     -6.801799      2.800475
  C      -5.749077     -6.549988      3.775679
  N      -5.640508     -5.181300      4.270655
  Mo     -3.742605     -4.648745      4.969685
  N      -2.497820     -6.103027      5.958603
  C      -1.673208     -6.909608      5.062003
  C      -2.597198     -7.417940      3.996321
  H      -1.241955     -7.768882      5.596082
  H      -0.832473     -6.329003      4.639618
  H      -3.335578     -8.085328      4.459675
  H      -2.071261     -7.970155      3.201972
  H      -6.723324     -6.750836      3.305302
  H      -5.660299     -7.240602      4.633034
  H      -4.786728     -6.278745      1.856258
  H      -4.490958     -7.870036      2.568270
  H      -2.482387     -3.702071      1.362269
  H      -4.033392     -4.532848      1.238210
  H      -1.547251     -5.352695      2.825620
  H      -2.363164     -6.245199      1.509923
  C      -4.167917     -2.313784      2.828500
  C      -4.308037     -1.827546      1.492494
  C      -4.743505     -0.548380      1.211115
  Cl     -4.910554     -0.135759     -0.451170
  C      -5.031557      0.408774      2.239417
  C      -5.471846      1.796701      1.997300
  O      -5.931593      2.233782      0.949516
  C      -5.288074      2.860557      3.103667
  O      -4.497847      2.803522      4.021859
  C      -4.926132     -0.054627      3.539486
  C      -4.550865     -1.376804      3.868264
  C      -4.592609     -1.705440      5.228975
  O      -4.408507     -2.858909      5.730552
  C      -6.669749     -4.258546      4.055674
  C      -7.112444     -3.555492      5.195333
  C      -8.003739     -2.494016      5.114063
  Cl     -8.387074     -1.668815      6.583873
  C      -8.516180     -2.073921      3.864483
  C      -9.423567     -0.918718      3.672626
  O     -10.211229     -0.482978      4.500262
  C      -9.316590     -0.117986      2.356144
  O      -8.311152     -0.059443      1.680413
  C      -8.137923     -2.819723      2.747163
  C      -7.264680     -3.911410      2.801778
  C      -6.980821     -4.561908      1.505753
  O      -7.414946     -4.167131      0.433165
  C      -2.046750     -5.965440      7.233197
  C      -0.745681     -6.372263      7.628845
  C      -0.316866     -6.273388      8.943505
  Cl      1.324643     -6.694532      9.252743
  C      -1.163331     -5.794213      9.988214
  C      -0.775857     -5.760726     11.414544
  O       0.073757     -6.477847     11.928948
  C      -1.428961     -4.723732     12.353387
  O      -2.054617     -3.748142     11.998005
  C      -2.446045     -5.405394      9.609522
  C      -2.894623     -5.459995      8.280813
  C      -4.250720     -5.168602      8.006684
  O      -4.737802     -5.047851      6.851622
  H      -4.107589     -2.475376      0.644204
  H      -5.903734      3.766279      2.886124
  H      -5.167530      0.612016      4.366182
  H      -4.849818     -0.914947      5.950536
  H      -6.717321     -3.847289      6.165387
  H     -10.220615      0.506829      2.164168
  H      -8.524915     -2.558600      1.761797
  H      -6.346459     -5.469492      1.529037
  H      -0.027775     -6.727392      6.893454
  H      -1.181111     -4.936520     13.420712
  H      -3.146742     -5.057702     10.367942
  H      -4.954623     -5.074975      8.850900
  N      -1.948058     -3.789787      5.082626
  H      -1.071752     -4.201956      5.407617
  H      -1.778550     -2.851730      4.714320
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.656025644074
  N      -3.687548     -3.557001      3.078876
  C      -3.186265     -4.315783      1.926894
  C      -2.508892     -5.591524      2.375352
  N      -3.345030     -6.275983      3.404288
  C      -4.609294     -6.799825      2.799146
  C      -5.754529     -6.540007      3.764229
  N      -5.634323     -5.174393      4.265268
  Mo     -3.735298     -4.645942      4.963632
  N      -2.494106     -6.100171      5.959681
  C      -1.675322     -6.917258      5.067230
  C      -2.604101     -7.422992      4.004290
  H      -1.252960     -7.778572      5.605190
  H      -0.826754     -6.348222      4.644725
  H      -3.348185     -8.080823      4.472499
  H      -2.083913     -7.983968      3.212376
  H      -6.725049     -6.725651      3.280136
  H      -5.684280     -7.236920      4.618475
  H      -4.779005     -6.278492      1.852908
  H      -4.493326     -7.869194      2.570657
  H      -2.455296     -3.716992      1.359648
  H      -4.007764     -4.544040      1.225885
  H      -1.535608     -5.369582      2.828492
  H      -2.353417     -6.264856      1.516699
  C      -4.155486     -2.324511      2.805352
  C      -4.285720     -1.847385      1.465362
  C      -4.726504     -0.572745      1.172046
  Cl     -4.889294     -0.177059     -0.494891
  C      -5.029256      0.389068      2.191681
  C      -5.476805      1.772253      1.937748
  O      -5.902162      2.209023      0.875325
  C      -5.347292      2.837495      3.050001
  O      -4.568152      2.803617      3.979074
  C      -4.935978     -0.067129      3.495562
  C      -4.555920     -1.385231      3.835972
  C      -4.612662     -1.709917      5.196722
  O      -4.424111     -2.861599      5.702255
  C      -6.666890     -4.250254      4.064275
  C      -7.127973     -3.580885      5.215615
  C      -8.027898     -2.525428      5.150203
  Cl     -8.449187     -1.750460      6.636532
  C      -8.521605     -2.071109      3.905294
  C      -9.445030     -0.924451      3.735651
  O     -10.251781     -0.528990      4.564773
  C      -9.329382     -0.075946      2.450058
  O      -8.316517      0.015009      1.789787
  C      -8.113278     -2.774824      2.770696
  C      -7.234885     -3.863276      2.810314
  C      -6.911467     -4.472392      1.504179
  O      -7.281750     -4.023931      0.428783
  C      -2.043852     -5.966563      7.234987
  C      -0.746721     -6.383850      7.633172
  C      -0.319704     -6.287382      8.948506
  Cl      1.317595     -6.721921      9.260955
  C      -1.164158     -5.799647      9.991275
  C      -0.780110     -5.769536     11.418519
  O       0.060403     -6.495151     11.936066
  C      -1.429941     -4.730033     12.357135
  O      -2.051873     -3.752075     12.001744
  C      -2.441915     -5.398521      9.609963
  C      -2.888963     -5.451060      8.280396
  C      -4.242285     -5.151226      8.004788
  O      -4.730374     -5.036438      6.849586
  H      -4.075798     -2.500113      0.623183
  H      -5.984492      3.725709      2.822785
  H      -5.190334      0.602734      4.315668
  H      -4.884534     -0.919404      5.912666
  H      -6.740486     -3.893301      6.182342
  H     -10.241340      0.537625      2.259917
  H      -8.478977     -2.482264      1.786093
  H      -6.308641     -5.402409      1.522526
  H      -0.030266     -6.743577      6.898755
  H      -1.195391     -4.951816     13.425667
  H      -3.140797     -5.043050     10.366496
  H      -4.943696     -5.046310      8.849920
  N      -1.946986     -3.779954      5.098803
  H      -1.069166     -4.191862      5.419810
  H      -1.783609     -2.834225      4.747493
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.656426529553
  N      -3.670665     -3.568051      3.065249
  C      -3.160518     -4.331586      1.920556
  C      -2.496605     -5.609705      2.381249
  N      -3.345149     -6.281636      3.408148
  C      -4.610567     -6.798821      2.797019
  C      -5.763958     -6.526890      3.749966
  N      -5.628457     -5.164324      4.257767
  Mo     -3.731707     -4.644926      4.957847
  N      -2.491662     -6.099025      5.960380
  C      -1.680237     -6.927186      5.071654
  C      -2.614323     -7.432146      4.013146
  H      -1.265463     -7.789074      5.614801
  H      -0.825372     -6.369957      4.646183
  H      -3.362820     -8.081157      4.486600
  H      -2.100156     -8.000987      3.222959
  H      -6.729474     -6.693033      3.248930
  H      -5.718405     -7.230274      4.600737
  H      -4.770616     -6.280288      1.847537
  H      -4.499951     -7.869762      2.573902
  H      -2.420550     -3.738508      1.359179
  H      -3.975727     -4.557634      1.211333
  H      -1.524820     -5.391740      2.840372
  H      -2.338420     -6.290156      1.528839
  C      -4.140626     -2.338299      2.781694
  C      -4.259693     -1.868107      1.438209
  C      -4.709408     -0.599377      1.133691
  Cl     -4.865190     -0.218269     -0.537270
  C      -5.031607      0.364413      2.145705
  C      -5.492158      1.741067      1.881811
  O      -5.890066      2.176019      0.807870
  C      -5.430836      2.803863      3.001547
  O      -4.668879      2.796486      3.945619
  C      -4.947034     -0.084830      3.452634
  C      -4.558008     -1.397642      3.803849
  C      -4.625848     -1.716082      5.164755
  O      -4.434194     -2.865122      5.676144
  C      -6.663003     -4.236410      4.071483
  C      -7.142653     -3.601523      5.233301
  C      -8.050081     -2.550799      5.182121
  Cl     -8.506415     -1.825306      6.682717
  C      -8.522412     -2.061513      3.942171
  C      -9.460375     -0.923080      3.792278
  O     -10.287173     -0.568342      4.619925
  C      -9.333656     -0.026006      2.540977
  O      -8.310739      0.104120      1.903328
  C      -8.082600     -2.722506      2.792945
  C      -7.200653     -3.808254      2.819116
  C      -6.834867     -4.377007      1.507008
  O      -7.137659     -3.876426      0.433696
  C      -2.042271     -5.968335      7.235954
  C      -0.748090     -6.393897      7.636158
  C      -0.322212     -6.298656      8.951693
  Cl      1.311788     -6.743546      9.267010
  C      -1.164845     -5.803552      9.992720
  C      -0.783647     -5.776545     11.420629
  O       0.051256     -6.507607     11.939785
  C      -1.428567     -4.733585     12.359066
  O      -2.043105     -3.751007     12.003696
  C      -2.438476     -5.392642      9.609371
  C      -2.884760     -5.443973      8.279207
  C      -4.236454     -5.138137      8.003973
  O      -4.727702     -5.028838      6.849966
  H      -4.037668     -2.524250      0.601994
  H      -6.098230      3.667191      2.765742
  H      -5.215338      0.587459      4.266236
  H      -4.909696     -0.924185      5.874201
  H      -6.765310     -3.935982      6.196796
  H     -10.251873      0.579334      2.354830
  H      -8.425023     -2.397712      1.810360
  H      -6.262847     -5.327571      1.519363
  H      -0.033308     -6.757528      6.902185
  H      -1.199535     -4.959467     13.427945
  H      -3.135668     -5.030861     10.364425
  H      -4.933887     -5.023994      8.851442
  N      -1.949161     -3.773278      5.117157
  H      -1.069537     -4.185347      5.432516
  H      -1.788041     -2.822561      4.778064
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.656833951394
  N      -3.651147     -3.572623      3.052841
  C      -3.135033     -4.341735      1.914757
  C      -2.485688     -5.623071      2.385219
  N      -3.346408     -6.285009      3.409131
  C      -4.613893     -6.796032      2.795157
  C      -5.770619     -6.510834      3.740409
  N      -5.619854     -5.150223      4.250826
  Mo     -3.727103     -4.640827      4.953321
  N      -2.490205     -6.098499      5.959074
  C      -1.685175     -6.934611      5.073073
  C      -2.623664     -7.439359      4.017012
  H      -1.275430     -7.796625      5.620031
  H      -0.826496     -6.385889      4.644579
  H      -3.374460     -8.083964      4.492432
  H      -2.112705     -8.011686      3.227277
  H      -6.732858     -6.659775      3.227738
  H      -5.744914     -7.217628      4.589066
  H      -4.766600     -6.283198      1.841088
  H      -4.509371     -7.869007      2.579916
  H      -2.385824     -3.754728      1.359167
  H      -3.944870     -4.562865      1.198070
  H      -1.516769     -5.409429      2.853007
  H      -2.323034     -6.309123      1.538315
  C      -4.118260     -2.343390      2.762587
  C      -4.218475     -1.873739      1.417195
  C      -4.675131     -0.609968      1.103978
  Cl     -4.809862     -0.233715     -0.569807
  C      -5.024152      0.351110      2.110126
  C      -5.503289      1.719341      1.837048
  O      -5.870215      2.151263      0.750608
  C      -5.500724      2.780960      2.958675
  O      -4.754903      2.799241      3.915659
  C      -4.949298     -0.094295      3.418825
  C      -4.551077     -1.402383      3.777572
  C      -4.630071     -1.717397      5.138003
  O      -4.435534     -2.865239      5.652267
  C      -6.658590     -4.221320      4.077452
  C      -7.146557     -3.608042      5.246215
  C      -8.063169     -2.563750      5.205124
  Cl     -8.532644     -1.866016      6.714734
  C      -8.529940     -2.058046      3.969486
  C      -9.481638     -0.928495      3.834085
  O     -10.319974     -0.604063      4.662648
  C      -9.352096      0.004468      2.609933
  O      -8.322462      0.172680      1.992331
  C      -8.074498     -2.694503      2.811798
  C      -7.186301     -3.775108      2.828903
  C      -6.802593     -4.328652      1.516411
  O      -7.073137     -3.806556      0.444951
  C      -2.041884     -5.968978      7.235333
  C      -0.749942     -6.400822      7.636987
  C      -0.324767     -6.308286      8.952773
  Cl      1.306870     -6.761028      9.269690
  C      -1.166031     -5.809356      9.992984
  C      -0.787916     -5.788400     11.421723
  O       0.041289     -6.526215     11.940613
  C      -1.431176     -4.746962     12.362931
  O      -2.037016     -3.758068     12.010224
  C      -2.436238     -5.390070      9.608064
  C      -2.881663     -5.438280      8.277343
  C      -4.231916     -5.124524      8.003664
  O      -4.724818     -5.016248      6.851062
  H      -3.979914     -2.529079      0.585160
  H      -6.191219      3.622288      2.710923
  H      -5.234033      0.577608      4.227011
  H      -4.924196     -0.926231      5.843714
  H      -6.770267     -3.952583      6.206652
  H     -10.276623      0.602672      2.431852
  H      -8.409995     -2.354788      1.832076
  H      -6.244264     -5.287891      1.528533
  H      -0.036379     -6.767061      6.903219
  H      -1.205251     -4.977923     13.431356
  H      -3.132043     -5.024238     10.362388
  H      -4.925781     -5.003335      8.853263
  N      -1.947718     -3.767852      5.135852
  H      -1.067336     -4.177288      5.453061
  H      -1.786723     -2.809580      4.817399
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.649881969059
  N      -3.629268     -3.579169      3.039462
  C      -3.104471     -4.352956      1.909106
  C      -2.471641     -5.638041      2.389152
  N      -3.347157     -6.290842      3.407108
  C      -4.614980     -6.792061      2.785840
  C      -5.775240     -6.497087      3.723813
  N      -5.613445     -5.139904      4.241659
  Mo     -3.725455     -4.640805      4.946500
  N      -2.493108     -6.102043      5.957681
  C      -1.694352     -6.946604      5.075068
  C      -2.636641     -7.450020      4.020958
  H      -1.289175     -7.808473      5.625701
  H      -0.833608     -6.403718      4.643591
  H      -3.392831     -8.086970      4.497786
  H      -2.129468     -8.028975      3.233568
  H      -6.734050     -6.630264      3.200327
  H      -5.767946     -7.208189      4.568982
  H      -4.757307     -6.280789      1.828923
  H      -4.516992     -7.866296      2.573934
  H      -2.342892     -3.771767      1.363809
  H      -3.905754     -4.566914      1.181040
  H      -1.506719     -5.431103      2.867589
  H      -2.304495     -6.328397      1.546720
  C      -4.093390     -2.350871      2.743095
  C      -4.171631     -1.880146      1.396471
  C      -4.635244     -0.621339      1.074756
  Cl     -4.743607     -0.246796     -0.601244
  C      -5.014754      0.335590      2.074406
  C      -5.511302      1.695366      1.791515
  O      -5.843464      2.126780      0.693526
  C      -5.577955      2.750486      2.916385
  O      -4.856755      2.794059      3.891439
  C      -4.953493     -0.107656      3.384280
  C      -4.545675     -1.410698      3.750500
  C      -4.638266     -1.722253      5.110702
  O      -4.441474     -2.867439      5.631047
  C      -6.656619     -4.210167      4.085264
  C      -7.153750     -3.624547      5.263725
  C      -8.076334     -2.584067      5.237010
  Cl     -8.557675     -1.919026      6.757501
  C      -8.535411     -2.055525      4.008068
  C      -9.490917     -0.927394      3.888572
  O     -10.349895     -0.635237      4.707884
  C      -9.353435      0.034450      2.688830
  O      -8.314773      0.232190      2.095056
  C      -8.066204     -2.662397      2.840337
  C      -7.174416     -3.739736      2.842440
  C      -6.772568     -4.266685      1.525074
  O      -7.023051     -3.720652      0.460810
  C      -2.045903     -5.970168      7.233796
  C      -0.755683     -6.406539      7.637104
  C      -0.330006     -6.313020      8.952499
  Cl      1.300107     -6.771147      9.270707
  C      -1.169141     -5.808486      9.991558
  C      -0.792370     -5.788419     11.420589
  O       0.033335     -6.529579     11.940357
  C      -1.433650     -4.745625     12.361455
  O      -2.031603     -3.751985     12.008616
  C      -2.437305     -5.384071      9.604953
  C      -2.882801     -5.433104      8.274350
  C      -4.232641     -5.114999      8.001398
  O      -4.726116     -5.009090      6.849263
  H      -3.912581     -2.532853      0.568534
  H      -6.292827      3.566474      2.653808
  H      -5.257859      0.562184      4.186930
  H      -4.944732     -0.931709      5.811773
  H      -6.779796     -3.984785      6.219343
  H     -10.282351      0.626177      2.511566
  H      -8.393110     -2.299767      1.865533
  H      -6.221408     -5.229710      1.528004
  H      -0.043621     -6.777544      6.904179
  H      -1.207489     -4.976602     13.429822
  H      -3.131624     -5.013601     10.358386
  H      -4.924801     -4.988259      8.851667
  N      -1.950014     -3.763379      5.151922
  H      -1.069326     -4.170044      5.472232
  H      -1.789288     -2.800130      4.848053
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.657219309234
  N      -3.599454     -3.589124      3.024379
  C      -3.064002     -4.368098      1.905349
  C      -2.455484     -5.658079      2.395704
  N      -3.351481     -6.306523      3.399379
  C      -4.618113     -6.792596      2.766859
  C      -5.780526     -6.484619      3.699489
  N      -5.609181     -5.131008      4.228855
  Mo     -3.737704     -4.651026      4.940519
  N      -2.505085     -6.118081      5.953768
  C      -1.711963     -6.967083      5.073124
  C      -2.655217     -7.472184      4.019854
  H      -1.303923     -7.825547      5.626926
  H      -0.857987     -6.419640      4.634880
  H      -3.415144     -8.106154      4.493343
  H      -2.148066     -8.053598      3.234001
  H      -6.736032     -6.598205      3.164940
  H      -5.795956     -7.199299      4.540479
  H      -4.743088     -6.284897      1.804485
  H      -4.529108     -7.868697      2.559961
  H      -2.280949     -3.795060      1.380223
  H      -3.850240     -4.564095      1.157047
  H      -1.501333     -5.461342      2.897419
  H      -2.275397     -6.350385      1.557776
  C      -4.056900     -2.360828      2.729726
  C      -4.100289     -1.877315      1.385363
  C      -4.578813     -0.626587      1.057851
  Cl     -4.643240     -0.239227     -0.617322
  C      -5.011204      0.315078      2.052686
  C      -5.544075      1.658901      1.760080
  O      -5.835881      2.087564      0.649182
  C      -5.710637      2.698065      2.887399
  O      -5.033135      2.773836      3.891512
  C      -4.963984     -0.131162      3.361242
  C      -4.535969     -1.426562      3.730977
  C      -4.643730     -1.735461      5.091071
  O      -4.447081     -2.876741      5.621735
  C      -6.659127     -4.200408      4.090274
  C      -7.157421     -3.639042      5.280194
  C      -8.075080     -2.591868      5.269095
  Cl     -8.540889     -1.943465      6.801610
  C      -8.526348     -2.042219      4.046952
  C      -9.455971     -0.892446      3.941400
  O     -10.341842     -0.617451      4.737836
  C      -9.293078      0.080068      2.757082
  O      -8.238006      0.290039      2.195829
  C      -8.061102     -2.631351      2.870474
  C      -7.175737     -3.712858      2.854078
  C      -6.771577     -4.220075      1.530244
  O      -7.040476     -3.669644      0.473020
  C      -2.059371     -5.972897      7.227818
  C      -0.765688     -6.401582      7.630455
  C      -0.334290     -6.299180      8.942968
  Cl      1.300184     -6.746898      9.257816
  C      -1.170854     -5.793140      9.982524
  C      -0.790527     -5.767410     11.410477
  O       0.040573     -6.503681     11.928611
  C      -1.435263     -4.727100     12.350728
  O      -2.026102     -3.729249     11.997625
  C      -2.442986     -5.376748      9.596466
  C      -2.892864     -5.434207      8.268219
  C      -4.249165     -5.127046      8.001330
  O      -4.744617     -5.023287      6.850616
  H      -3.805425     -2.517993      0.559848
  H      -6.460303      3.474428      2.602921
  H      -5.299657      0.529469      4.158902
  H      -4.964715     -0.947261      5.788446
  H      -6.785943     -4.016187      6.230208
  H     -10.215686      0.681954      2.579383
  H      -8.383601     -2.243318      1.902394
  H      -6.207850     -5.172593      1.525340
  H      -0.055050     -6.776406      6.897563
  H      -1.192785     -4.947566     13.417718
  H      -3.136419     -5.006708     10.350940
  H      -4.940296     -5.005597      8.853227
  N      -1.968238     -3.762677      5.178697
  H      -1.083856     -4.162580      5.498329
  H      -1.805844     -2.792913      4.896242
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.657964055574
  N      -3.594463     -3.593527      3.020333
  C      -3.054619     -4.372772      1.902098
  C      -2.450624     -5.665011      2.394760
  N      -3.352264     -6.305387      3.399174
  C      -4.618840     -6.785704      2.761420
  C      -5.784232     -6.478465      3.688570
  N      -5.609003     -5.128973      4.225345
  Mo     -3.731158     -4.649915      4.934654
  N      -2.507580     -6.117004      5.954451
  C      -1.718498     -6.975277      5.077905
  C      -2.665599     -7.473573      4.025103
  H      -1.319651     -7.836972      5.633209
  H      -0.857307     -6.436762      4.642288
  H      -3.434111     -8.095273      4.501906
  H      -2.164467     -8.065615      3.243399
  H      -6.737649     -6.586326      3.148945
  H      -5.805611     -7.197793      4.525967
  H      -4.740447     -6.272904      1.801773
  H      -4.533540     -7.861324      2.549930
  H      -2.269634     -3.800910      1.379303
  H      -3.838805     -4.571019      1.151992
  H      -1.493257     -5.471969      2.891760
  H      -2.276940     -6.359732      1.557269
  C      -4.049718     -2.364780      2.717815
  C      -4.087401     -1.885780      1.371985
  C      -4.556037     -0.631588      1.040471
  Cl     -4.616932     -0.250933     -0.636315
  C      -4.983305      0.316354      2.030525
  C      -5.500493      1.665232      1.733123
  O      -5.754865      2.107602      0.618570
  C      -5.677802      2.702627      2.860690
  O      -5.006229      2.778898      3.868966
  C      -4.951890     -0.130339      3.339552
  C      -4.535478     -1.428004      3.713861
  C      -4.656481     -1.737245      5.072703
  O      -4.458529     -2.877468      5.604725
  C      -6.659006     -4.198388      4.096992
  C      -7.177883     -3.663092      5.289642
  C      -8.112466     -2.631567      5.284660
  Cl     -8.622322     -2.023705      6.819464
  C      -8.558688     -2.067388      4.066947
  C      -9.521701     -0.943953      3.969885
  O     -10.412814     -0.699441      4.770072
  C      -9.354060      0.070933      2.820850
  O      -8.292689      0.313554      2.284699
  C      -8.063251     -2.622383      2.886114
  C      -7.160379     -3.689327      2.863474
  C      -6.724123     -4.162526      1.536977
  O      -6.962925     -3.583102      0.487835
  C      -2.059734     -5.972773      7.228301
  C      -0.770086     -6.411137      7.632535
  C      -0.338513     -6.307094      8.945104
  Cl      1.291537     -6.768394      9.261689
  C      -1.171259     -5.789875      9.982822
  C      -0.791098     -5.762026     11.410922
  O       0.037458     -6.499499     11.931384
  C      -1.423292     -4.708831     12.345597
  O      -2.010087     -3.710372     11.987187
  C      -2.439602     -5.364045      9.595180
  C      -2.889451     -5.423366      8.267000
  C      -4.243148     -5.111102      7.996407
  O      -4.736543     -5.013800      6.843504
  H      -3.793557     -2.529825      0.548697
  H      -6.418837      3.483849      2.566715
  H      -5.288522      0.532688      4.134858
  H      -4.985380     -0.949139      5.766514
  H      -6.810537     -4.050326      6.237298
  H     -10.282054      0.664165      2.643208
  H      -8.377935     -2.222304      1.920992
  H      -6.161249     -5.117249      1.520722
  H      -0.061958     -6.793764      6.901329
  H      -1.186268     -4.927829     13.414196
  H      -3.130471     -4.985458     10.347859
  H      -4.934979     -4.980987      8.846392
  N      -1.963810     -3.759696      5.181010
  H      -1.082532     -4.160568      5.508063
  H      -1.805987     -2.788098      4.902840
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.658578554091
  N      -3.573934     -3.599761      3.018969
  C      -3.031073     -4.381579      1.903639
  C      -2.442746     -5.680246      2.400983
  N      -3.356031     -6.308675      3.402114
  C      -4.626432     -6.775060      2.758336
  C      -5.796663     -6.457642      3.675957
  N      -5.604770     -5.113313      4.220635
  Mo     -3.723407     -4.651124      4.933427
  N      -2.513259     -6.126072      5.955607
  C      -1.733725     -6.998506      5.083288
  C      -2.685786     -7.483851      4.030582
  H      -1.349787     -7.865364      5.641094
  H      -0.861024     -6.476857      4.649722
  H      -3.465090     -8.091486      4.508766
  H      -2.192639     -8.085827      3.251501
  H      -6.745803     -6.547428      3.125524
  H      -5.836956     -7.182537      4.508531
  H      -4.738885     -6.259863      1.799448
  H      -4.552605     -7.851318      2.546054
  H      -2.237933     -3.817424      1.385847
  H      -3.812703     -4.574068      1.148777
  H      -1.483364     -5.495422      2.898919
  H      -2.273389     -6.378342      1.565334
  C      -4.021905     -2.369282      2.708695
  C      -4.039662     -1.891335      1.362361
  C      -4.514719     -0.641820      1.021599
  Cl     -4.547289     -0.265793     -0.657145
  C      -4.976428      0.299155      2.002411
  C      -5.524662      1.633559      1.695842
  O      -5.760635      2.076438      0.577424
  C      -5.795742      2.650495      2.822968
  O      -5.159652      2.755467      3.851635
  C      -4.953918     -0.143535      3.313486
  C      -4.522451     -1.433330      3.697689
  C      -4.649365     -1.738248      5.056395
  O      -4.447963     -2.876173      5.592346
  C      -6.651861     -4.178206      4.102708
  C      -7.190603     -3.669073      5.296355
  C      -8.131945     -2.644008      5.296186
  Cl     -8.678428     -2.071626      6.831507
  C      -8.562426     -2.056666      4.083824
  C      -9.537989     -0.941527      3.997975
  O     -10.438749     -0.724460      4.794839
  C      -9.357754      0.114337      2.886214
  O      -8.290701      0.378859      2.373083
  C      -8.043648     -2.584262      2.898981
  C      -7.132014     -3.644316      2.872499
  C      -6.658993     -4.087337      1.548049
  O      -6.883845     -3.495398      0.503039
  C      -2.060916     -5.983723      7.228305
  C      -0.775541     -6.434313      7.632142
  C      -0.340417     -6.326213      8.943259
  Cl      1.285352     -6.802010      9.258805
  C      -1.165967     -5.793186      9.979301
  C      -0.782684     -5.759339     11.406321
  O       0.038741     -6.501614     11.931222
  C      -1.405463     -4.695674     12.335642
  O      -1.990750     -3.698257     11.971975
  C      -2.430346     -5.356733      9.592447
  C      -2.883682     -5.419198      8.265427
  C      -4.234543     -5.098332      7.994814
  O      -4.729805     -5.005836      6.842067
  H      -3.725743     -2.533130      0.545096
  H      -6.570038      3.391538      2.511553
  H      -5.311178      0.516126      4.102482
  H      -4.987130     -0.948983      5.744085
  H      -6.834674     -4.072124      6.241736
  H     -10.288923      0.699310      2.700305
  H      -8.344346     -2.168481      1.937280
  H      -6.066293     -5.026758      1.531124
  H      -0.072890     -6.827112      6.901417
  H      -1.180821     -4.916848     13.406447
  H      -3.115500     -4.966033     10.344127
  H      -4.923302     -4.958949      8.845814
  N      -1.957165     -3.766261      5.199009
  H      -1.077808     -4.171799      5.524778
  H      -1.800480     -2.791089      4.933159
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.659224042714
  N      -3.551023     -3.604556      3.019325
  C      -2.995838     -4.385833      1.908995
  C      -2.428655     -5.693535      2.409140
  N      -3.360415     -6.312236      3.399430
  C      -4.630665     -6.760758      2.742837
  C      -5.804202     -6.442534      3.654172
  N      -5.603358     -5.105635      4.214065
  Mo     -3.720310     -4.656152      4.930967
  N      -2.526558     -6.139813      5.955571
  C      -1.756907     -7.027051      5.088652
  C      -2.712610     -7.496662      4.032405
  H      -1.389435     -7.899404      5.648959
  H      -0.873425     -6.520933      4.658236
  H      -3.506351     -8.088406      4.507385
  H      -2.226206     -8.109443      3.257475
  H      -6.750537     -6.517846      3.096742
  H      -5.856262     -7.175779      4.479111
  H      -4.731892     -6.235395      1.788379
  H      -4.566723     -7.835867      2.520758
  H      -2.188960     -3.827910      1.406215
  H      -3.767807     -4.567849      1.141517
  H      -1.471050     -5.521559      2.915345
  H      -2.260675     -6.391541      1.573014
  C      -3.991225     -2.372252      2.701975
  C      -3.980476     -1.890390      1.357285
  C      -4.463150     -0.645724      1.007923
  Cl     -4.454904     -0.266013     -0.670352
  C      -4.969030      0.283818      1.977055
  C      -5.547458      1.602576      1.657958
  O      -5.744511      2.051685      0.534426
  C      -5.919642      2.593180      2.779410
  O      -5.334009      2.722207      3.835140
  C      -4.965220     -0.159473      3.288539
  C      -4.518106     -1.440826      3.681804
  C      -4.661199     -1.744943      5.039380
  O      -4.453759     -2.879074      5.580608
  C      -6.649704     -4.168382      4.108729
  C      -7.205456     -3.687688      5.305556
  C      -8.148879     -2.665012      5.314932
  Cl     -8.720321     -2.124974      6.852578
  C      -8.565814     -2.052251      4.110373
  C      -9.538451     -0.933056      4.036658
  O     -10.448604     -0.730485      4.826022
  C      -9.327722      0.155776      2.961406
  O      -8.247638      0.424292      2.478521
  C      -8.033409     -2.554891      2.920733
  C      -7.115977     -3.610103      2.884235
  C      -6.617213     -4.018684      1.557787
  O      -6.860783     -3.426780      0.517085
  C      -2.069108     -5.994996      7.226833
  C      -0.786910     -6.454436      7.629518
  C      -0.345801     -6.338418      8.938275
  Cl      1.277256     -6.824613      9.250974
  C      -1.162953     -5.789532      9.972770
  C      -0.772351     -5.743352     11.397537
  O       0.046671     -6.485384     11.926467
  C      -1.382478     -4.664713     12.317966
  O      -1.964335     -3.668431     11.945605
  C      -2.426269     -5.348306      9.587698
  C      -2.884757     -5.417744      8.263023
  C      -4.233988     -5.091292      7.991921
  O      -4.728262     -5.001633      6.838358
  H      -3.636919     -2.524318      0.546000
  H      -6.717368      3.295722      2.439658
  H      -5.350678      0.492641      4.070396
  H      -5.018486     -0.958117      5.719913
  H      -6.859055     -4.109336      6.246363
  H     -10.249224      0.753573      2.770011
  H      -8.324443     -2.120954      1.964132
  H      -5.978898     -4.928356      1.536362
  H      -0.090048     -6.859074      6.899734
  H      -1.159172     -4.877903     13.390664
  H      -3.105620     -4.946594     10.338876
  H      -4.922571     -4.946209      8.842023
  N      -1.955662     -3.775823      5.221694
  H      -1.081954     -4.185868      5.556667
  H      -1.797752     -2.797242      4.970264
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.659883157675
  N      -3.523058     -3.603872      3.025617
  C      -2.953129     -4.381994      1.920585
  C      -2.411507     -5.701057      2.419896
  N      -3.363528     -6.313198      3.393860
  C      -4.631408     -6.741560      2.720789
  C      -5.807934     -6.428982      3.628892
  N      -5.604552     -5.099798      4.207293
  Mo     -3.720555     -4.662085      4.930672
  N      -2.545466     -6.156962      5.954867
  C      -1.785794     -7.059296      5.093918
  C      -2.741247     -7.508863      4.029673
  H      -1.438227     -7.938005      5.657083
  H      -0.889922     -6.570102      4.669276
  H      -3.550990     -8.085901      4.496070
  H      -2.259469     -8.130062      3.258421
  H      -6.752585     -6.493194      3.067561
  H      -5.866152     -7.172070      4.444790
  H      -4.721165     -6.201070      1.773408
  H      -4.575430     -7.814060      2.483007
  H      -2.128779     -3.831386      1.438458
  H      -3.712653     -4.547412      1.136806
  H      -1.457826     -5.545996      2.938464
  H      -2.243573     -6.395122      1.580387
  C      -3.951648     -2.368285      2.704259
  C      -3.909894     -1.879608      1.363143
  C      -4.400724     -0.639672      1.006527
  Cl     -4.346027     -0.249623     -0.668721
  C      -4.951831      0.275760      1.963142
  C      -5.560815      1.577529      1.630194
  O      -5.723711      2.029869      0.502317
  C      -6.032355      2.538144      2.740262
  O      -5.504816      2.686272      3.823802
  C      -4.966777     -0.169723      3.274449
  C      -4.505118     -1.443044      3.675486
  C      -4.667066     -1.747770      5.031592
  O      -4.456922     -2.877689      5.579357
  C      -6.652247     -4.163664      4.111016
  C      -7.214934     -3.702579      5.312169
  C      -8.158553     -2.681079      5.333009
  Cl     -8.735478     -2.159426      6.874872
  C      -8.573583     -2.052384      4.136031
  C      -9.534228     -0.922113      4.075011
  O     -10.448833     -0.720606      4.858745
  C      -9.296380      0.182187      3.020691
  O      -8.205251      0.439996      2.557246
  C      -8.044080     -2.543646      2.940778
  C      -7.121246     -3.594223      2.892096
  C      -6.617769     -3.979287      1.559880
  O      -6.921402     -3.417851      0.518272
  C      -2.082821     -6.009048      7.224525
  C      -0.803218     -6.475812      7.625110
  C      -0.354347     -6.349335      8.930699
  Cl      1.266728     -6.844089      9.239613
  C      -1.162065     -5.784066      9.963407
  C      -0.760389     -5.720015     11.384522
  O       0.059490     -6.458053     11.917602
  C      -1.355369     -4.622558     12.292580
  O      -1.932855     -3.628211     11.908326
  C      -2.426275     -5.341717      9.581418
  C      -2.891522     -5.420624      8.260018
  C      -4.239866     -5.090578      7.988482
  O      -4.732511     -5.001121      6.833974
  H      -3.532840     -2.502549      0.558236
  H      -6.849283      3.200889      2.368624
  H      -5.379183      0.474229      4.049101
  H      -5.045351     -0.963408      5.703806
  H      -6.871132     -4.137474      6.247834
  H     -10.204718      0.798074      2.825639
  H      -8.338319     -2.101441      1.988341
  H      -5.912239     -4.837013      1.536075
  H      -0.112957     -6.893503      6.896279
  H      -1.125373     -4.819848     13.366861
  H      -3.099498     -4.929859     10.332645
  H      -4.929659     -4.942731      8.837014
  N      -1.956685     -3.787786      5.248525
  H      -1.089163     -4.205990      5.588796
  H      -1.795604     -2.806676      5.010691
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.660504446643
  N      -3.501063     -3.606976      3.025059
  C      -2.913268     -4.383727      1.928851
  C      -2.394734     -5.710086      2.431973
  N      -3.366829     -6.314272      3.389745
  C      -4.630028     -6.725029      2.698803
  C      -5.811628     -6.416282      3.601149
  N      -5.605824     -5.095290      4.199524
  Mo     -3.724604     -4.665105      4.928245
  N      -2.559652     -6.166480      5.952959
  C      -1.810386     -7.082050      5.097276
  C      -2.767116     -7.519587      4.028793
  H      -1.477787     -7.963651      5.665109
  H      -0.905948     -6.607348      4.674444
  H      -3.587729     -8.085293      4.489692
  H      -2.289892     -8.147247      3.259861
  H      -6.751690     -6.466549      3.031013
  H      -5.882519     -7.169388      4.406586
  H      -4.706658     -6.171865      1.757162
  H      -4.578449     -7.794892      2.447927
  H      -2.072844     -3.838742      1.467949
  H      -3.657091     -4.536473      1.127530
  H      -1.447984     -5.568229      2.965974
  H      -2.222010     -6.403277      1.592771
  C      -3.926845     -2.371894      2.698480
  C      -3.862819     -1.880628      1.359373
  C      -4.360286     -0.645438      0.994278
  Cl     -4.272801     -0.250997     -0.678727
  C      -4.937831      0.264277      1.940221
  C      -5.553845      1.559675      1.594854
  O      -5.676459      2.017811      0.463891
  C      -6.076728      2.509534      2.690854
  O      -5.584361      2.670309      3.789076
  C      -4.968569     -0.180935      3.251575
  C      -4.502363     -1.450001      3.660175
  C      -4.682161     -1.752417      5.015049
  O      -4.468883     -2.876511      5.572075
  C      -6.657310     -4.161300      4.116396
  C      -7.228410     -3.727942      5.324049
  C      -8.179694     -2.713641      5.359647
  Cl     -8.766164     -2.224667      6.908754
  C      -8.592224     -2.065475      4.172075
  C      -9.550936     -0.933729      4.125332
  O     -10.483404     -0.751795      4.892215
  C      -9.298725      0.186309      3.092304
  O      -8.198056      0.451332      2.655121
  C      -8.052743     -2.528606      2.970838
  C      -7.121444     -3.570141      2.906485
  C      -6.597104     -3.916931      1.572333
  O      -6.928430     -3.364826      0.534364
  C      -2.093148     -6.015355      7.220968
  C      -0.815495     -6.488238      7.619904
  C      -0.360245     -6.354405      8.922712
  Cl      1.259080     -6.856861      9.228833
  C      -1.160073     -5.776173      9.953827
  C      -0.750185     -5.699180     11.371958
  O       0.065305     -6.438492     11.909889
  C      -1.339557     -4.592525     12.272363
  O      -1.911137     -3.597784     11.880517
  C      -2.424511     -5.331509      9.574232
  C      -2.895573     -5.417574      8.255586
  C      -4.244181     -5.085224      7.985997
  O      -4.738642     -4.998227      6.832233
  H      -3.459227     -2.496205      0.561580
  H      -6.894681      3.155330      2.293765
  H      -5.394714      0.462269      4.019329
  H      -5.076969     -0.968120      5.678119
  H      -6.886119     -4.178822      6.252757
  H     -10.202530      0.807374      2.893346
  H      -8.343088     -2.067649      2.025279
  H      -5.848187     -4.735183      1.545821
  H      -0.131254     -6.916777      6.891613
  H      -1.104840     -4.779714     13.347343
  H      -3.092677     -4.911936     10.325742
  H      -4.932478     -4.933475      8.835091
  N      -1.966554     -3.789194      5.274592
  H      -1.102252     -4.210177      5.619355
  H      -1.805398     -2.804577      5.051931
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5670592-qSQ3/orca E -7698.661010949551
  N      -3.481728     -3.604135      3.031901
  C      -2.873150     -4.376170      1.944515
  C      -2.375757     -5.709424      2.448541
  N      -3.369072     -6.310659      3.384647
  C      -4.624910     -6.701803      2.671234
  C      -5.811885     -6.406298      3.570848
  N      -5.610837     -5.094072      4.192323
  Mo     -3.732994     -4.667107      4.929835
  N      -2.578204     -6.177029      5.950699
  C      -1.839438     -7.105574      5.100570
  C      -2.793125     -7.528180      4.023404
  H      -1.525257     -7.990904      5.673282
  H      -0.924497     -6.647433      4.682313
  H      -3.624209     -8.086967      4.473116
  H      -2.316661     -8.157048      3.254963
  H      -6.748193     -6.446808      2.993874
  H      -5.889613     -7.171781      4.363520
  H      -4.688915     -6.129045      1.740188
  H      -4.573461     -7.766592      2.399351
  H      -2.017852     -3.833804      1.507742
  H      -3.599484     -4.515707      1.124575
  H      -1.438926     -5.580401      3.002347
  H      -2.193512     -6.398612      1.608119
  C      -3.904858     -2.369463      2.702521
  C      -3.817608     -1.874031      1.366231
  C      -4.315326     -0.640783      0.994175
  Cl     -4.187791     -0.238709     -0.675028
  C      -4.913385      0.264658      1.932080
  C      -5.521837      1.562362      1.580527
  O      -5.622545      2.020566      0.446999
  C      -6.056408      2.513731      2.669436
  O      -5.582730      2.669306      3.776452
  C      -4.960338     -0.181819      3.243066
  C      -4.496455     -1.450077      3.656475
  C      -4.691002     -1.751425      5.010377
  O      -4.476525     -2.870894      5.574836
  C      -6.669132     -4.166300      4.115182
  C      -7.237138     -3.744390      5.329205
  C      -8.197717     -2.739017      5.375656
  Cl     -8.774029     -2.260304      6.932157
  C      -8.625750     -2.093058      4.192796
  C      -9.584682     -0.962282      4.156716
  O     -10.515742     -0.783049      4.925970
  C      -9.331815      0.159252      3.127342
  O      -8.229117      0.419739      2.691797
  C      -8.093183     -2.548903      2.986321
  C      -7.149533     -3.577936      2.910670
  C      -6.625695     -3.908905      1.572925
  O      -7.020191     -3.406691      0.531794
  C      -2.107417     -6.023067      7.217307
  C      -0.831586     -6.501707      7.614144
  C      -0.369455     -6.360301      8.913952
  Cl      1.247979     -6.870768      9.217251
  C      -1.160900     -5.769235      9.943445
  C      -0.740992     -5.679085     11.358105
  O       0.079467     -6.412625     11.896260
  C      -1.307477     -4.550196     12.245464
  O      -1.866285     -3.552994     11.841663
  C      -2.426136     -5.323050      9.566915
  C      -2.903600     -5.416788      8.251248
  C      -4.253128     -5.082397      7.985085
  O      -4.749912     -4.995397      6.832509
  H      -3.387061     -2.481271      0.575913
  H      -6.862208      3.165332      2.258344
  H      -5.393596      0.463997      4.004942
  H      -5.097017     -0.966364      5.666160
  H      -6.886668     -4.197831      6.253513
  H     -10.230962      0.789721      2.937428
  H      -8.396386     -2.089120      2.043738
  H      -5.810869     -4.659703      1.550443
  H      -0.153900     -6.941546      6.886410
  H      -1.054807     -4.716661     13.319712
  H      -3.089328     -4.896871     10.319033
  H      -4.939396     -4.928647      8.835506
  N      -1.981020     -3.789706      5.305781
  H      -1.119688     -4.213238      5.654792
  H      -1.819103     -2.801376      5.100513
