129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.593571636894
  N      -3.220393     -3.451766      2.461531
  C      -2.821161     -4.348616      1.356310
  C      -2.622164     -5.769266      1.851209
  N      -3.757104     -6.186659      2.707009
  C      -5.002422     -6.415167      1.948289
  C      -6.170813     -6.287348      2.897442
  N      -6.022536     -5.069158      3.714151
  Mo     -4.169672     -4.354572      3.949551
  N      -2.994092     -5.438839      5.142482
  C      -3.456494     -6.834752      5.077958
  C      -3.416623     -7.321538      3.617340
  H      -4.487401     -6.901324      5.459992
  H      -2.842893     -7.491364      5.712241
  H      -4.123378     -8.149408      3.466570
  H      -2.416978     -7.689693      3.353020
  H      -7.084745     -6.262860      2.290723
  H      -6.246203     -7.182688      3.544827
  H      -5.077184     -5.635727      1.177306
  H      -4.990052     -7.398212      1.447612
  H      -1.853214     -4.032162      0.942278
  H      -3.543179     -4.304762      0.520919
  H      -1.721471     -5.805262      2.478258
  H      -2.485778     -6.466147      1.005800
  C      -2.447161      2.928737     -1.170271
  C      -3.223819      2.015122     -2.116780
  C      -4.691512      1.860263     -1.750117
  O      -4.861468      1.334732     -0.404390
  C      -4.753182     -0.017769     -0.284026
  O      -4.617440     -0.803170     -1.214168
  N      -4.836404     -0.368248      1.034585
  C      -4.618267     -1.719717      1.483853
  C      -3.214951     -1.990196      2.102274
  C      -2.110274     -1.633333      1.088340
  C      -0.727773     -1.641140      1.740288
  C      -0.618150     -0.520783      2.805137
  C      -2.001857      0.021641      3.193443
  C      -3.002541     -1.120508      3.374237
  C     -10.152322     -0.565696     10.925713
  C     -10.170812     -1.760552      9.972635
  C      -8.852711     -1.891082      9.238708
  O      -8.954680     -3.038982      8.344554
  C      -7.863750     -3.304889      7.600295
  O      -6.818154     -2.642914      7.666553
  N      -8.074620     -4.380185      6.801412
  C      -7.078678     -4.928192      5.905119
  C      -7.272372     -4.579287      4.399540
  C      -8.558745     -5.277985      3.900399
  C      -9.082686     -4.684124      2.591159
  C      -9.586372     -3.242462      2.814261
  C      -8.903509     -2.597963      4.031047
  C      -7.447075     -3.046891      4.174589
  C      -0.973218      2.589516      9.068053
  C      -1.722138      1.430740      8.410733
  C      -0.771138      0.328254      7.990698
  O      -1.559907     -0.733215      7.393639
  C      -0.842375     -1.749519      6.841838
  O       0.381435     -1.806908      6.814629
  N      -1.693593     -2.692125      6.334002
  C      -1.184243     -3.766589      5.515426
  C      -1.692504     -5.196289      5.818329
  C      -1.885383     -5.405886      7.336255
  C      -0.589269     -5.184601      8.136995
  C       0.662237     -5.766324      7.441796
  C       0.275408     -6.792836      6.378837
  C      -0.595822     -6.175281      5.275681
  H      -2.881170      3.939985     -1.147638
  H      -1.397956      3.020259     -1.483527
  H      -2.457512      2.538329     -0.142248
  H      -2.761784      1.016569     -2.158233
  H      -3.190241      2.415569     -3.143618
  H      -5.211246      1.199682     -2.456900
  H      -5.198860      2.834333     -1.717536
  H      -4.893824      0.384734      1.713059
  H      -4.773507     -2.374735      0.615848
  H      -5.367234     -1.974615      2.250049
  H      -2.161307     -2.265398      0.193648
  H      -2.327477     -0.618831      0.724564
  H       0.049772     -1.522622      0.972355
  H      -0.551361     -2.625171      2.206834
  H      -0.111896     -0.904567      3.704380
  H       0.004896      0.302954      2.426670
  H      -2.362025      0.731205      2.431139
  H      -1.933566      0.590175      4.133236
  H      -2.619218     -1.765412      4.172622
  H      -3.966950     -0.733914      3.736376
  H      -9.980111      0.375918     10.383382
  H      -9.359161     -0.667900     11.681268
  H     -11.109472     -0.475874     11.456102
  H     -10.983287     -1.648312      9.237569
  H     -10.366941     -2.689704     10.530319
  H      -8.014225     -2.058315      9.930879
  H      -8.630157     -0.997155      8.636954
  H      -8.978446     -4.834044      6.888578
  H      -7.076075     -6.025194      6.009237
  H      -6.100020     -4.565047      6.238528
  H      -8.419160     -6.365591      3.842640
  H      -9.329753     -5.129678      4.673531
  H      -9.882690     -5.316382      2.180267
  H      -8.278027     -4.679950      1.838293
  H      -9.394040     -2.640835      1.913148
  H     -10.676580     -3.240859      2.962253
  H      -9.455041     -2.841286      4.952344
  H      -8.932378     -1.501500      3.946685
  H      -6.978473     -2.483044      4.986982
  H      -6.905341     -2.784338      3.253666
  H      -1.667584      3.386217      9.366860
  H      -0.234463      3.028778      8.381049
  H      -0.435911      2.257531      9.968890
  H      -2.469613      1.016855      9.106057
  H      -2.272432      1.786179      7.524794
  H      -0.218246     -0.079427      8.851596
  H      -0.034781      0.684725      7.254532
  H      -2.681782     -2.452142      6.347207
  H      -0.098433     -3.745544      5.665937
  H      -1.355520     -3.572988      4.439275
  H      -2.672327     -4.726497      7.692858
  H      -2.252369     -6.430707      7.498756
  H      -0.445867     -4.111362      8.319956
  H      -0.725776     -5.653309      9.123064
  H       1.330477     -6.224770      8.184406
  H       1.241974     -4.956660      6.970332
  H      -0.270625     -7.624422      6.855826
  H       1.171970     -7.236642      5.920704
  H      -1.047474     -6.988276      4.695105
  H       0.036507     -5.618351      4.565462
  N      -4.550466     -2.993787      5.121753
  N      -4.738743     -2.153988      5.976981
  H      -5.557786     -2.349578      6.641978
  H      -3.993376     -1.553777      5.933190
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.622742536549
  N      -3.225832     -3.452738      2.421517
  C      -2.816339     -4.368251      1.336685
  C      -2.623735     -5.777910      1.864819
  N      -3.759049     -6.179809      2.727860
  C      -5.003365     -6.427016      1.975715
  C      -6.177075     -6.287248      2.920022
  N      -6.037638     -5.050888      3.710270
  Mo     -4.181176     -4.319351      3.937641
  N      -2.993667     -5.391797      5.156989
  C      -3.453633     -6.781458      5.108759
  C      -3.415324     -7.295134      3.656444
  H      -4.486034     -6.846821      5.493088
  H      -2.837142     -7.431147      5.752771
  H      -4.121487     -8.128247      3.516834
  H      -2.413705     -7.665808      3.398013
  H      -7.089827     -6.283277      2.307923
  H      -6.245846     -7.176145      3.581501
  H      -5.080850     -5.662707      1.189275
  H      -4.986557     -7.421518      1.493689
  H      -1.844108     -4.065181      0.915831
  H      -3.535649     -4.346356      0.495191
  H      -1.726611     -5.800853      2.496954
  H      -2.482546     -6.492524      1.031732
  C      -2.444627      2.913564     -1.248826
  C      -3.205718      1.992907     -2.200981
  C      -4.677370      1.834188     -1.851609
  O      -4.861523      1.314836     -0.507348
  C      -4.748245     -0.040217     -0.381815
  O      -4.598714     -0.822793     -1.313556
  N      -4.842805     -0.388122      0.934079
  C      -4.620995     -1.739442      1.399687
  C      -3.227243     -2.001620      2.038546
  C      -2.108345     -1.648686      1.038656
  C      -0.738189     -1.648534      1.718033
  C      -0.646694     -0.520441      2.777709
  C      -2.036874      0.025342      3.135298
  C      -3.037565     -1.119021      3.305150
  C     -10.190558     -0.635381     10.977577
  C     -10.205459     -1.817365     10.008393
  C      -8.888735     -1.932453      9.268970
  O      -8.988513     -3.066689      8.361818
  C      -7.892449     -3.314574      7.611623
  O      -6.852921     -2.646954      7.691567
  N      -8.093653     -4.378065      6.798718
  C      -7.092815     -4.909202      5.890777
  C      -7.289557     -4.563030      4.386532
  C      -8.572820     -5.273842      3.894631
  C      -9.103363     -4.691163      2.583299
  C      -9.618864     -3.252255      2.798798
  C      -8.939776     -2.595811      4.011523
  C      -7.478942     -3.034166      4.155279
  C      -0.834688      2.516049      9.269356
  C      -1.634758      1.397144      8.603211
  C      -0.722860      0.295546      8.098481
  O      -1.542040     -0.741950      7.499688
  C      -0.836576     -1.737862      6.887619
  O       0.386892     -1.767613      6.811495
  N      -1.685507     -2.685563      6.389654
  C      -1.184771     -3.735033      5.534470
  C      -1.690175     -5.160127      5.833946
  C      -1.853749     -5.372140      7.355495
  C      -0.547801     -5.161883      8.146357
  C       0.690637     -5.748247      7.431612
  C       0.283443     -6.767338      6.368191
  C      -0.600998     -6.140476      5.278781
  H      -2.882657      3.923532     -1.236362
  H      -1.391533      3.007405     -1.548674
  H      -2.467260      2.527311     -0.219603
  H      -2.739867      0.995891     -2.231347
  H      -3.160150      2.388759     -3.229524
  H      -5.185313      1.167963     -2.561985
  H      -5.188753      2.806853     -1.830392
  H      -4.911610      0.367828      1.607644
  H      -4.762109     -2.403749      0.536855
  H      -5.376424     -1.991159      2.159401
  H      -2.140834     -2.290628      0.150366
  H      -2.320591     -0.637445      0.659822
  H       0.055176     -1.536122      0.964518
  H      -0.572750     -2.628614      2.195640
  H      -0.158539     -0.898661      3.691880
  H      -0.015043      0.300465      2.405307
  H      -2.382888      0.729918      2.361142
  H      -1.985507      0.601099      4.072675
  H      -2.666874     -1.760289      4.113260
  H      -4.010558     -0.733016      3.647448
  H     -10.023946      0.314191     10.447375
  H      -9.394786     -0.743962     11.729617
  H     -11.146890     -0.556809     11.511876
  H     -11.020382     -1.699118      9.276944
  H     -10.395909     -2.754875     10.554067
  H      -8.047461     -2.104788      9.956780
  H      -8.671602     -1.029340      8.678776
  H      -8.992784     -4.841004      6.882682
  H      -7.081315     -6.006796      5.989297
  H      -6.114832     -4.539120      6.219426
  H      -8.424232     -6.360554      3.841651
  H      -9.345971     -5.127685      4.667761
  H      -9.899331     -5.331985      2.175755
  H      -8.298898     -4.684773      1.830851
  H      -9.431645     -2.653616      1.894073
  H     -10.709866     -3.258700      2.947199
  H      -9.489578     -2.838838      4.934670
  H      -8.978385     -1.499315      3.920950
  H      -7.011811     -2.463079      4.964080
  H      -6.938798     -2.774001      3.234056
  H      -1.499222      3.312533      9.630846
  H      -0.119788      2.969128      8.566133
  H      -0.263076      2.139302     10.130748
  H      -2.357309      0.969419      9.316296
  H      -2.216898      1.800383      7.759953
  H      -0.138206     -0.148844      8.919512
  H      -0.013652      0.670299      7.344759
  H      -2.676926     -2.478051      6.443268
  H      -0.096060     -3.704576      5.661581
  H      -1.384724     -3.530545      4.466167
  H      -2.633784     -4.691189      7.723887
  H      -2.222711     -6.396305      7.518356
  H      -0.395140     -4.089884      8.332649
  H      -0.671812     -5.634284      9.133667
  H       1.366843     -6.214398      8.163614
  H       1.268819     -4.939720      6.955650
  H      -0.261003     -7.598142      6.849047
  H       1.173084     -7.214548      5.897541
  H      -1.064545     -6.947868      4.700653
  H       0.027456     -5.584286      4.563027
  N      -4.560743     -2.917220      5.061979
  N      -4.775553     -1.975672      5.912585
  H      -5.552280     -2.133196      6.606232
  H      -4.099018     -1.231276      5.803885
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.630943622423
  N      -3.217252     -3.461543      2.427232
  C      -2.817082     -4.364318      1.331481
  C      -2.626869     -5.777659      1.846299
  N      -3.751274     -6.183302      2.718566
  C      -5.003862     -6.422342      1.982108
  C      -6.170439     -6.293461      2.939189
  N      -6.028449     -5.059662      3.728750
  Mo     -4.161588     -4.330628      3.963103
  N      -2.953231     -5.430307      5.158214
  C      -3.410996     -6.815936      5.086435
  C      -3.395205     -7.310125      3.626048
  H      -4.439835     -6.894966      5.481336
  H      -2.787298     -7.481576      5.709639
  H      -4.103672     -8.141365      3.480345
  H      -2.397060     -7.677217      3.347589
  H      -7.085510     -6.290467      2.329071
  H      -6.231081     -7.192225      3.590698
  H      -5.091415     -5.650111      1.203967
  H      -4.992380     -7.412719      1.489410
  H      -1.847406     -4.066374      0.897894
  H      -3.545685     -4.337717      0.496446
  H      -1.724434     -5.809109      2.470042
  H      -2.495206     -6.484811      1.003878
  C      -2.494291      2.923930     -1.257437
  C      -3.278724      2.004950     -2.192036
  C      -4.742044      1.846991     -1.807392
  O      -4.896627      1.325373     -0.462028
  C      -4.783297     -0.034048     -0.345224
  O      -4.657924     -0.807426     -1.288779
  N      -4.852744     -0.388934      0.967245
  C      -4.625943     -1.744005      1.428914
  C      -3.224868     -2.013028      2.044409
  C      -2.120361     -1.666278      1.025406
  C      -0.739025     -1.673998      1.680951
  C      -0.620723     -0.541330      2.731796
  C      -2.001279      0.017059      3.106911
  C      -3.006826     -1.120439      3.301277
  C     -10.219155     -0.476383     10.836941
  C     -10.235374     -1.692798      9.911291
  C      -8.908974     -1.854895      9.197408
  O      -9.010023     -3.015945      8.331882
  C      -7.897099     -3.280910      7.603266
  O      -6.870517     -2.598690      7.675212
  N      -8.083649     -4.361865      6.811086
  C      -7.073424     -4.899681      5.913741
  C      -7.273275     -4.570610      4.408870
  C      -8.562934     -5.279654      3.929085
  C      -9.097796     -4.700973      2.618279
  C      -9.608421     -3.259544      2.831766
  C      -8.921010     -2.600866      4.039543
  C      -7.460717     -3.043872      4.175826
  C      -0.891894      2.418459      9.397468
  C      -1.707528      1.344681      8.677928
  C      -0.807727      0.252720      8.131116
  O      -1.625067     -0.761083      7.490570
  C      -0.899947     -1.737452      6.859761
  O       0.326034     -1.735761      6.795453
  N      -1.717233     -2.709046      6.363973
  C      -1.181311     -3.756922      5.523004
  C      -1.652430     -5.195140      5.829428
  C      -1.789602     -5.418020      7.352522
  C      -0.483306     -5.189732      8.138350
  C       0.761836     -5.743969      7.409003
  C       0.367845     -6.762326      6.340485
  C      -0.540823     -6.146837      5.264075
  H      -2.930825      3.934483     -1.233824
  H      -1.448217      3.016709     -1.581547
  H      -2.493566      2.536602     -0.228696
  H      -2.815159      1.007358     -2.233692
  H      -3.256560      2.401817     -3.221134
  H      -5.266511      1.182786     -2.507792
  H      -5.251237      2.820731     -1.773604
  H      -4.905968      0.364543      1.645103
  H      -4.784655     -2.408011      0.569008
  H      -5.368263     -1.992767      2.202138
  H      -2.170118     -2.314097      0.141878
  H      -2.331119     -0.655152      0.644430
  H       0.043706     -1.571947      0.914491
  H      -0.576309     -2.652911      2.161160
  H      -0.122427     -0.918046      3.640179
  H       0.012349      0.272004      2.344521
  H      -2.353450      0.718947      2.332814
  H      -1.929689      0.599774      4.039030
  H      -2.629605     -1.762863      4.105973
  H      -3.972454     -0.725292      3.654076
  H     -10.029721      0.450484     10.275021
  H      -9.436834     -0.568366     11.605250
  H     -11.182566     -0.364002     11.352605
  H     -11.036901     -1.590072      9.162796
  H     -10.448598     -2.606837     10.487656
  H      -8.080753     -2.012425      9.904678
  H      -8.666183     -0.977892      8.577500
  H      -8.980678     -4.828776      6.895239
  H      -7.055275     -5.996168      6.026947
  H      -6.097840     -4.513745      6.233374
  H      -8.417730     -6.366819      3.878887
  H      -9.332759     -5.127862      4.704931
  H      -9.897881     -5.340372      2.215397
  H      -8.295089     -4.699994      1.863819
  H      -9.423248     -2.663971      1.924274
  H     -10.699305     -3.262681      2.984372
  H      -9.467150     -2.840150      4.966170
  H      -8.958370     -1.504300      3.945566
  H      -6.981885     -2.474645      4.979775
  H      -6.922917     -2.789712      3.251384
  H      -1.544334      3.209435      9.791941
  H      -0.165617      2.890127      8.718429
  H      -0.331009      1.993156     10.243301
  H      -2.440594      0.898094      9.368411
  H      -2.276993      1.799704      7.853432
  H      -0.231793     -0.225912      8.939278
  H      -0.089102      0.650073      7.398351
  H      -2.720452     -2.542692      6.408728
  H      -0.093582     -3.693772      5.647067
  H      -1.392632     -3.564832      4.454781
  H      -2.580555     -4.756473      7.732646
  H      -2.137528     -6.450452      7.511359
  H      -0.349855     -4.116402      8.332417
  H      -0.587308     -5.671846      9.123537
  H       1.454694     -6.201345      8.131665
  H       1.318248     -4.919377      6.934162
  H      -0.154971     -7.607875      6.820171
  H       1.263884     -7.187633      5.860750
  H      -0.990735     -6.960356      4.685173
  H       0.071373     -5.573682      4.546764
  N      -4.522974     -2.943298      5.105371
  N      -4.730620     -1.980788      5.983051
  H      -5.406435     -2.157691      6.737668
  H      -4.176158     -1.132712      5.830697
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.633681130774
  N      -3.198310     -3.473417      2.384241
  C      -2.791287     -4.400615      1.315511
  C      -2.633866     -5.803416      1.863958
  N      -3.773762     -6.167949      2.730627
  C      -5.023979     -6.393186      1.985404
  C      -6.200555     -6.232805      2.927873
  N      -6.053346     -4.991880      3.699512
  Mo     -4.171051     -4.282608      3.947706
  N      -2.982351     -5.391772      5.172337
  C      -3.458694     -6.768388      5.111040
  C      -3.442824     -7.286009      3.658780
  H      -4.492037     -6.834083      5.498527
  H      -2.851137     -7.440612      5.744572
  H      -4.162545     -8.108249      3.518079
  H      -2.448136     -7.672723      3.393364
  H      -7.108498     -6.231475      2.306792
  H      -6.274674     -7.126439      3.585848
  H      -5.090685     -5.630316      1.195777
  H      -5.025597     -7.390383      1.505980
  H      -1.811720     -4.133084      0.885058
  H      -3.508475     -4.385766      0.469557
  H      -1.740689     -5.837720      2.500964
  H      -2.503391     -6.530498      1.038365
  C      -2.393184      2.862310     -1.392223
  C      -3.158995      1.927780     -2.326842
  C      -4.629424      1.773588     -1.966784
  O      -4.811177      1.271432     -0.618762
  C      -4.701795     -0.089662     -0.482331
  O      -4.557161     -0.871052     -1.416583
  N      -4.798907     -0.427525      0.830261
  C      -4.582637     -1.775874      1.318882
  C      -3.197243     -2.034836      1.970059
  C      -2.068852     -1.702704      0.970529
  C      -0.703047     -1.701539      1.657738
  C      -0.606767     -0.550727      2.690550
  C      -1.994846      0.017659      3.020906
  C      -3.007068     -1.113778      3.213613
  C     -10.141745     -0.811385     11.139467
  C     -10.207658     -1.929772     10.099564
  C      -8.873229     -2.113870      9.405367
  O      -9.020937     -3.175069      8.429682
  C      -7.895526     -3.421097      7.703913
  O      -6.844290     -2.806045      7.880658
  N      -8.105854     -4.416488      6.811563
  C      -7.099738     -4.913072      5.883640
  C      -7.283062     -4.496907      4.395045
  C      -8.591533     -5.146489      3.882051
  C      -9.105888     -4.488975      2.600251
  C      -9.575191     -3.044777      2.882735
  C      -8.871328     -2.463639      4.121329
  C      -7.425508     -2.955793      4.236751
  C      -1.003777      2.465006      9.392141
  C      -1.805565      1.396376      8.649111
  C      -0.892661      0.307240      8.120509
  O      -1.693447     -0.708811      7.465908
  C      -0.950735     -1.692273      6.858152
  O       0.277038     -1.671329      6.800255
  N      -1.753653     -2.667293      6.360167
  C      -1.206390     -3.727078      5.538797
  C      -1.691452     -5.161539      5.853069
  C      -1.836697     -5.369386      7.376355
  C      -0.537837     -5.138651      8.171339
  C       0.712200     -5.701618      7.456385
  C       0.323958     -6.728664      6.394352
  C      -0.575204     -6.119704      5.307047
  H      -2.831037      3.872593     -1.392869
  H      -1.341045      2.951140     -1.697354
  H      -2.412199      2.491058     -0.357949
  H      -2.694110      0.930092     -2.343546
  H      -3.117379      2.308603     -3.361377
  H      -5.138988      1.099187     -2.668520
  H      -5.139157      2.747767     -1.958372
  H      -4.865815      0.335043      1.496891
  H      -4.723033     -2.453967      0.466724
  H      -5.342496     -2.010746      2.079151
  H      -2.097766     -2.367214      0.098836
  H      -2.268487     -0.698614      0.566341
  H       0.098619     -1.615088      0.909120
  H      -0.556509     -2.672101      2.159544
  H      -0.133459     -0.912078      3.617187
  H       0.038509      0.253638      2.304538
  H      -2.325266      0.704456      2.224286
  H      -1.943845      0.619203      3.942357
  H      -2.655363     -1.742489      4.040168
  H      -3.981484     -0.709524      3.531162
  H      -9.874470      0.149760     10.675153
  H      -9.390969     -1.029226     11.913896
  H     -11.111115     -0.683026     11.640170
  H     -10.977277     -1.702125      9.345052
  H     -10.498184     -2.878075     10.578794
  H      -8.079379     -2.391580     10.115618
  H      -8.551358     -1.200634      8.880197
  H      -9.018631     -4.858562      6.842733
  H      -7.109497     -6.014690      5.927925
  H      -6.117140     -4.569333      6.229074
  H      -8.475857     -6.233546      3.777432
  H      -9.359262     -5.011598      4.662502
  H      -9.922804     -5.083763      2.163986
  H      -8.299884     -4.474286      1.849444
  H      -9.369983     -2.411994      2.005107
  H     -10.666317     -3.023686      3.032689
  H      -9.426540     -2.730966      5.034591
  H      -8.878089     -1.363241      4.079019
  H      -6.924875     -2.443397      5.066702
  H      -6.877603     -2.675204      3.325516
  H      -1.662818      3.255959      9.775678
  H      -0.261296      2.937597      8.731530
  H      -0.462659      2.034541     10.248316
  H      -2.554813      0.948401      9.321104
  H      -2.354907      1.859398      7.814914
  H      -0.333294     -0.167697      8.942759
  H      -0.158030      0.706879      7.405503
  H      -2.763459     -2.516224      6.389347
  H      -0.119800     -3.666529      5.673415
  H      -1.411183     -3.542756      4.467941
  H      -2.629221     -4.702594      7.744717
  H      -2.191082     -6.399440      7.540572
  H      -0.402624     -4.063369      8.355976
  H      -0.648344     -5.610635      9.160458
  H       1.399546     -6.153166      8.188061
  H       1.272968     -4.882282      6.977223
  H      -0.204972     -7.567905      6.878753
  H       1.222594     -7.161336      5.926353
  H      -1.024936     -6.937135      4.731423
  H       0.045500     -5.555966      4.589431
  N      -4.519057     -2.869041      5.050876
  N      -4.732363     -1.863855      5.899109
  H      -5.398117     -1.995354      6.658748
  H      -4.275902     -0.966287      5.709780
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.636235012962
  N      -3.179434     -3.480107      2.393228
  C      -2.759889     -4.396209      1.323243
  C      -2.605640     -5.801407      1.864437
  N      -3.747364     -6.166991      2.726329
  C      -5.000003     -6.386204      1.983534
  C      -6.175653     -6.233887      2.931205
  N      -6.038919     -4.990286      3.692686
  Mo     -4.150227     -4.287347      3.968137
  N      -2.954775     -5.423334      5.174790
  C      -3.432223     -6.795840      5.097609
  C      -3.417359     -7.296555      3.641863
  H      -4.464860     -6.872509      5.485128
  H      -2.825514     -7.481059      5.718308
  H      -4.136587     -8.116666      3.490891
  H      -2.422477     -7.680193      3.372388
  H      -7.083602     -6.241435      2.309138
  H      -6.241463     -7.129823      3.587064
  H      -5.070632     -5.618668      1.199078
  H      -5.003091     -7.379954      1.497587
  H      -1.779685     -4.127493      0.896656
  H      -3.472879     -4.381140      0.473594
  H      -1.714750     -5.839763      2.504970
  H      -2.471875     -6.524497      1.036463
  C      -2.501680      2.923788     -1.310373
  C      -3.232280      1.978255     -2.262034
  C      -4.700933      1.777838     -1.916521
  O      -4.881583      1.253214     -0.577759
  C      -4.739418     -0.108460     -0.459030
  O      -4.564162     -0.870797     -1.403342
  N      -4.841477     -0.465930      0.846747
  C      -4.594465     -1.813205      1.321560
  C      -3.209923     -2.040728      1.985658
  C      -2.079985     -1.669347      1.000312
  C      -0.722107     -1.641699      1.702511
  C      -0.665207     -0.497874      2.746237
  C      -2.070340      0.034978      3.064321
  C      -3.057053     -1.120285      3.237645
  C     -10.153790     -0.632277     11.025537
  C     -10.187134     -1.784067     10.021356
  C      -8.846752     -1.955140      9.334837
  O      -8.964347     -3.052896      8.395123
  C      -7.834165     -3.303417      7.664291
  O      -6.792567     -2.663563      7.795805
  N      -8.045104     -4.339693      6.817477
  C      -7.050941     -4.854267      5.888309
  C      -7.264997     -4.494940      4.387181
  C      -8.568698     -5.178685      3.907060
  C      -9.096909     -4.569364      2.607518
  C      -9.586174     -3.124256      2.848943
  C      -8.885705     -2.495680      4.066599
  C      -7.432712     -2.961191      4.185978
  C      -1.063185      2.414869      9.391165
  C      -1.819777      1.327626      8.626899
  C      -0.867645      0.260426      8.126665
  O      -1.636986     -0.767973      7.459631
  C      -0.878161     -1.755529      6.873388
  O       0.350505     -1.725095      6.821298
  N      -1.678759     -2.719043      6.362926
  C      -1.141159     -3.785459      5.544236
  C      -1.663277     -5.209565      5.851451
  C      -1.803639     -5.416286      7.373783
  C      -0.498635     -5.205345      8.160750
  C       0.739366     -5.786193      7.438372
  C       0.329309     -6.808221      6.379221
  C      -0.565177     -6.183621      5.298099
  H      -2.968134      3.921125     -1.304216
  H      -1.449706      3.045774     -1.604339
  H      -2.519795      2.540644     -0.280397
  H      -2.739051      0.994337     -2.285014
  H      -3.192454      2.371690     -3.291771
  H      -5.184362      1.099344     -2.632672
  H      -5.237252      2.737620     -1.901579
  H      -4.935029      0.285536      1.522837
  H      -4.707415     -2.484295      0.459746
  H      -5.357611     -2.077069      2.069303
  H      -2.082086     -2.328418      0.124152
  H      -2.300014     -0.667928      0.601573
  H       0.086127     -1.530930      0.964521
  H      -0.560518     -2.612651      2.199042
  H      -0.195893     -0.856553      3.675358
  H      -0.034219      0.324667      2.375588
  H      -2.406991      0.718692      2.268072
  H      -2.044118      0.631545      3.989813
  H      -2.705269     -1.745938      4.065825
  H      -4.045941     -0.740611      3.542091
  H      -9.910556      0.320349     10.531371
  H      -9.398834     -0.805727     11.807092
  H     -11.127028     -0.513436     11.520990
  H     -10.961105     -1.601336      9.259006
  H     -10.453726     -2.724161     10.529991
  H      -8.048222     -2.184824     10.057373
  H      -8.549604     -1.048822      8.784856
  H      -8.950127     -4.793716      6.881703
  H      -7.035982     -5.953375      5.975516
  H      -6.071105     -4.473028      6.200903
  H      -8.437552     -6.266587      3.834037
  H      -9.333661     -5.030324      4.686945
  H      -9.906473     -5.188116      2.191922
  H      -8.291857     -4.566444      1.855078
  H      -9.393563     -2.514998      1.952029
  H     -10.676770     -3.115006      3.002560
  H      -9.431448     -2.745544      4.990102
  H      -8.911590     -1.397459      3.991753
  H      -6.929615     -2.419555      4.995008
  H      -6.896143     -2.699521      3.261985
  H      -1.749856      3.191595      9.754815
  H      -0.313055      2.902685      8.750653
  H      -0.536613      1.997590     10.262843
  H      -2.577645      0.863582      9.277909
  H      -2.356030      1.777793      7.775966
  H      -0.317682     -0.197609      8.965071
  H      -0.124900      0.674754      7.428786
  H      -2.688445     -2.566568      6.383434
  H      -0.054886     -3.748468      5.687031
  H      -1.338646     -3.592046      4.473378
  H      -2.584845     -4.738022      7.746678
  H      -2.175414     -6.440728      7.538052
  H      -0.346301     -4.131479      8.343347
  H      -0.608754     -5.674642      9.150801
  H       1.425180     -6.246430      8.165780
  H       1.308147     -4.975141      6.954501
  H      -0.210422     -7.638085      6.867902
  H       1.217861     -7.256025      5.906907
  H      -1.034981     -6.992809      4.723297
  H       0.061007     -5.630663      4.577246
  N      -4.498164     -2.897339      5.087805
  N      -4.710092     -1.903407      5.947595
  H      -5.329038     -2.055901      6.747381
  H      -4.407245     -0.953555      5.724903
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.638162506272
  N      -3.164439     -3.477981      2.389736
  C      -2.751732     -4.389999      1.316454
  C      -2.610033     -5.799028      1.851098
  N      -3.754532     -6.152935      2.713622
  C      -5.013284     -6.351636      1.974799
  C      -6.181295     -6.192753      2.930911
  N      -6.035662     -4.949235      3.687685
  Mo     -4.135487     -4.274529      3.972555
  N      -2.946819     -5.433685      5.160535
  C      -3.435900     -6.803150      5.078083
  C      -3.434978     -7.293936      3.619551
  H      -4.466759     -6.875239      5.470433
  H      -2.833882     -7.499871      5.689871
  H      -4.164515     -8.104504      3.467379
  H      -2.446430     -7.687159      3.342014
  H      -7.093695     -6.196456      2.314172
  H      -6.247940     -7.088007      3.587684
  H      -5.079425     -5.577569      1.196836
  H      -5.031398     -7.341366      1.481569
  H      -1.768742     -4.124187      0.892571
  H      -3.463136     -4.363888      0.465862
  H      -1.718461     -5.848139      2.490069
  H      -2.484622     -6.521892      1.022062
  C      -2.457291      2.893806     -1.357252
  C      -3.209453      1.949974     -2.293800
  C      -4.676299      1.769184     -1.930397
  O      -4.846838      1.253367     -0.586927
  C      -4.720967     -0.108977     -0.463009
  O      -4.565743     -0.879281     -1.403826
  N      -4.815404     -0.457963      0.846605
  C      -4.578138     -1.804668      1.324628
  C      -3.189006     -2.040610      1.977722
  C      -2.065646     -1.696205      0.976174
  C      -0.699739     -1.683449      1.663050
  C      -0.613574     -0.530177      2.694561
  C      -2.006697      0.028288      3.021098
  C      -3.008988     -1.108638      3.218067
  C     -10.158060     -0.702198     11.067965
  C     -10.182722     -1.835315     10.042694
  C      -8.827038     -2.016826      9.390055
  O      -8.937281     -3.097512      8.429434
  C      -7.799763     -3.352349      7.710064
  O      -6.752075     -2.722972      7.851921
  N      -8.020636     -4.368144      6.840766
  C      -7.029063     -4.864357      5.902381
  C      -7.248399     -4.466003      4.412768
  C      -8.561053     -5.121685      3.919870
  C      -9.085596     -4.468016      2.640806
  C      -9.561224     -3.027363      2.929584
  C      -8.852204     -2.444660      4.164699
  C      -7.403245     -2.924673      4.261767
  C      -1.244569      2.416210      9.363044
  C      -1.953277      1.327502      8.555370
  C      -0.969331      0.276181      8.082449
  O      -1.704507     -0.751200      7.379385
  C      -0.921696     -1.732357      6.815382
  O       0.307043     -1.707795      6.823633
  N      -1.701503     -2.711888      6.301257
  C      -1.134123     -3.796975      5.528043
  C      -1.660270     -5.218955      5.845608
  C      -1.816046     -5.410664      7.369003
  C      -0.517472     -5.191929      8.164129
  C       0.727587     -5.778829      7.458349
  C       0.327865     -6.811359      6.404703
  C      -0.555969     -6.197169      5.308888
  H      -2.911869      3.896601     -1.353588
  H      -1.407257      3.001158     -1.663473
  H      -2.468590      2.518676     -0.324012
  H      -2.727877      0.960202     -2.314839
  H      -3.176953      2.335331     -3.326749
  H      -5.175964      1.093388     -2.637925
  H      -5.200691      2.735467     -1.914488
  H      -4.893112      0.297798      1.519770
  H      -4.705754     -2.477743      0.466436
  H      -5.338233     -2.058489      2.079195
  H      -2.086473     -2.366905      0.108124
  H      -2.275947     -0.696498      0.568414
  H       0.101903     -1.594164      0.915285
  H      -0.549241     -2.651706      2.168350
  H      -0.140847     -0.888176      3.623052
  H       0.026701      0.278559      2.310073
  H      -2.341305      0.708134      2.220495
  H      -1.960977      0.634591      3.939382
  H      -2.658581     -1.729417      4.050155
  H      -3.988782     -0.710036      3.528176
  H      -9.885426      0.254711     10.597986
  H      -9.427905     -0.902099     11.866620
  H     -11.142431     -0.575556     11.538622
  H     -10.932370     -1.626267      9.262996
  H     -10.478786     -2.779620     10.526582
  H      -8.052954     -2.270847     10.131079
  H      -8.501950     -1.104480      8.866360
  H      -8.931907     -4.811728      6.888137
  H      -7.007657     -5.965014      5.965406
  H      -6.051782     -4.482726      6.221693
  H      -8.439916     -6.207696      3.811790
  H      -9.321538     -4.990300      4.707429
  H      -9.901319     -5.065592      2.207179
  H      -8.280683     -4.449209      1.888306
  H      -9.365698     -2.391315      2.052149
  H     -10.651075     -3.013520      3.086969
  H      -9.396116     -2.721216      5.081838
  H      -8.870521     -1.344482      4.125964
  H      -6.891328     -2.413745      5.084544
  H      -6.869912     -2.637010      3.343584
  H      -1.955979      3.180438      9.704963
  H      -0.474138      2.920152      8.760245
  H      -0.750301      1.996072     10.251963
  H      -2.732365      0.846866      9.167925
  H      -2.458381      1.779095      7.686566
  H      -0.443095     -0.181463      8.936326
  H      -0.207394      0.706082      7.414521
  H      -2.708967     -2.562968      6.288075
  H      -0.053235     -3.753795      5.702622
  H      -1.300739     -3.625666      4.447827
  H      -2.601064     -4.729412      7.728432
  H      -2.190568     -6.432782      7.540141
  H      -0.366680     -4.116610      8.337865
  H      -0.636032     -5.651648      9.157696
  H       1.407202     -6.231077      8.196240
  H       1.300074     -4.972100      6.972036
  H      -0.216530     -7.636211      6.896457
  H       1.220678     -7.264106      5.945441
  H      -1.019345     -7.011278      4.737322
  H       0.075386     -5.650244      4.588294
  N      -4.466048     -2.907053      5.117279
  N      -4.653134     -1.940451      5.993223
  H      -5.248738     -2.119637      6.817165
  H      -4.450147     -0.973902      5.736441
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.639761977950
  N      -3.138497     -3.481498      2.391933
  C      -2.712131     -4.394363      1.326902
  C      -2.594531     -5.804548      1.865308
  N      -3.756520     -6.139702      2.710435
  C      -5.009502     -6.314042      1.955087
  C      -6.185552     -6.143047      2.899333
  N      -6.043352     -4.895894      3.648213
  Mo     -4.132809     -4.256263      3.974209
  N      -2.968980     -5.437279      5.161977
  C      -3.474917     -6.800993      5.075922
  C      -3.467360     -7.289153      3.616340
  H      -4.509859     -6.862284      5.459674
  H      -2.888988     -7.508033      5.691413
  H      -4.208093     -8.087801      3.454976
  H      -2.482324     -7.697042      3.348046
  H      -7.092289     -6.146512      2.272924
  H      -6.263278     -7.035093      3.559916
  H      -5.054893     -5.533873      1.182012
  H      -5.038616     -7.300096      1.455115
  H      -1.717992     -4.134427      0.924503
  H      -3.404717     -4.361236      0.460863
  H      -1.713803     -5.862287      2.518459
  H      -2.464523     -6.532697      1.041753
  C      -2.439243      2.896959     -1.341665
  C      -3.181102      1.950837     -2.284147
  C      -4.649462      1.763438     -1.930343
  O      -4.824648      1.242120     -0.589762
  C      -4.697082     -0.119910     -0.470394
  O      -4.535573     -0.887569     -1.411868
  N      -4.798448     -0.473155      0.838560
  C      -4.555582     -1.819808      1.312895
  C      -3.168287     -2.046166      1.974022
  C      -2.042611     -1.700938      0.975171
  C      -0.679295     -1.682414      1.666644
  C      -0.600907     -0.527095      2.696340
  C      -1.996794      0.028431      3.016533
  C      -2.997503     -1.109623      3.211867
  C     -10.124283     -0.880527     11.186658
  C     -10.158646     -1.961843     10.107288
  C      -8.799036     -2.138583      9.461526
  O      -8.919500     -3.169783      8.451422
  C      -7.783370     -3.411351      7.726574
  O      -6.723686     -2.810353      7.900992
  N      -8.016165     -4.395833      6.824623
  C      -7.025914     -4.872541      5.876584
  C      -7.247173     -4.433907      4.399837
  C      -8.566159     -5.062217      3.889970
  C      -9.072987     -4.370427      2.624247
  C      -9.536357     -2.933495      2.948812
  C      -8.833075     -2.393686      4.206434
  C      -7.388534     -2.886620      4.297575
  C      -1.283904      2.543323      9.139628
  C      -1.966556      1.404177      8.380422
  C      -0.967826      0.338514      7.972713
  O      -1.693724     -0.720924      7.314567
  C      -0.912142     -1.734170      6.810282
  O       0.315591     -1.720134      6.834095
  N      -1.697569     -2.711080      6.297317
  C      -1.135650     -3.818001      5.551177
  C      -1.691295     -5.230103      5.869385
  C      -1.876580     -5.408974      7.391825
  C      -0.589316     -5.198361      8.207750
  C       0.661389     -5.805404      7.529233
  C       0.268452     -6.840714      6.475264
  C      -0.587249     -6.224058      5.358307
  H      -2.897719      3.898005     -1.340678
  H      -1.387448      3.008571     -1.640171
  H      -2.456483      2.521215     -0.308607
  H      -2.695122      0.963155     -2.302525
  H      -3.143708      2.337031     -3.316609
  H      -5.142343      1.088734     -2.643718
  H      -5.177496      2.727726     -1.914206
  H      -4.881327      0.280228      1.513601
  H      -4.673044     -2.490154      0.451258
  H      -5.319941     -2.083365      2.060299
  H      -2.057101     -2.375778      0.110082
  H      -2.255266     -0.703562      0.562696
  H       0.124848     -1.593199      0.921602
  H      -0.528870     -2.648824      2.175235
  H      -0.131459     -0.883740      3.627102
  H       0.039038      0.283088      2.314481
  H      -2.330151      0.705928      2.213088
  H      -1.955511      0.636609      3.933872
  H      -2.650318     -1.727277      4.048170
  H      -3.980081     -0.712016      3.515943
  H      -9.826890      0.092334     10.767099
  H      -9.408289     -1.133495     11.983140
  H     -11.111776     -0.756917     11.651406
  H     -10.894514     -1.700290      9.330330
  H     -10.479244     -2.922395     10.540897
  H      -8.039172     -2.442235     10.198972
  H      -8.452622     -1.207035      8.987360
  H      -8.936204     -4.822864      6.849012
  H      -6.997612     -5.974290      5.913347
  H      -6.050720     -4.492115      6.203739
  H      -8.456104     -6.145884      3.753748
  H      -9.328815     -4.942550      4.677688
  H      -9.890772     -4.947200      2.167072
  H      -8.259433     -4.340939      1.881341
  H      -9.326766     -2.274832      2.091490
  H     -10.627344     -2.913029      3.097627
  H      -9.385195     -2.695553      5.110663
  H      -8.844776     -1.292670      4.201524
  H      -6.877181     -2.405807      5.138686
  H      -6.848437     -2.573636      3.391348
  H      -2.009554      3.315212      9.430601
  H      -0.510795      3.024975      8.522102
  H      -0.797831      2.176754     10.056225
  H      -2.749033      0.946180      9.005806
  H      -2.464736      1.799914      7.481026
  H      -0.444598     -0.071030      8.852619
  H      -0.203569      0.740905      7.289484
  H      -2.701805     -2.542369      6.268687
  H      -0.058500     -3.793576      5.750151
  H      -1.274471     -3.655610      4.465193
  H      -2.660897     -4.717248      7.732023
  H      -2.266508     -6.425075      7.563793
  H      -0.428602     -4.123736      8.375716
  H      -0.730663     -5.648461      9.202911
  H       1.322114     -6.259796      8.282762
  H       1.252355     -5.009360      7.047773
  H      -0.295396     -7.654692      6.962982
  H       1.163970     -7.308584      6.036574
  H      -1.047681     -7.036137      4.783382
  H       0.061952     -5.687880      4.645630
  N      -4.469963     -2.913595      5.137065
  N      -4.648147     -1.976788      6.029286
  H      -5.265914     -2.177988      6.828244
  H      -4.551271     -0.999288      5.747275
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.640926322880
  N      -3.116710     -3.496549      2.378705
  C      -2.685827     -4.417484      1.323654
  C      -2.588838     -5.824791      1.875399
  N      -3.760072     -6.136357      2.715948
  C      -5.012213     -6.290122      1.954912
  C      -6.190128     -6.097961      2.891884
  N      -6.045539     -4.841432      3.623451
  Mo     -4.119732     -4.237619      3.973417
  N      -2.969722     -5.430699      5.157486
  C      -3.492492     -6.787499      5.085150
  C      -3.491815     -7.285511      3.628145
  H      -4.527756     -6.833555      5.470867
  H      -2.915745     -7.497790      5.705915
  H      -4.244724     -8.073474      3.471160
  H      -2.512523     -7.710091      3.363951
  H      -7.094417     -6.104557      2.260661
  H      -6.277390     -6.981318      3.563280
  H      -5.040131     -5.508827      1.182431
  H      -5.057472     -7.275414      1.454563
  H      -1.684538     -4.166983      0.932898
  H      -3.366779     -4.383769      0.448190
  H      -1.713289     -5.886864      2.535307
  H      -2.462407     -6.564149      1.061378
  C      -2.450562      2.891493     -1.323765
  C      -3.167211      1.939988     -2.280188
  C      -4.638993      1.736273     -1.950059
  O      -4.828037      1.206645     -0.614695
  C      -4.689849     -0.154213     -0.500091
  O      -4.506587     -0.916327     -1.441915
  N      -4.803907     -0.514359      0.806551
  C      -4.544483     -1.859172      1.278285
  C      -3.161975     -2.062786      1.956374
  C      -2.030179     -1.695403      0.971884
  C      -0.676592     -1.651411      1.681571
  C      -0.633830     -0.498855      2.716425
  C      -2.043515      0.029044      3.022529
  C      -3.025958     -1.127612      3.199388
  C     -10.101047     -0.968325     11.254515
  C     -10.148921     -2.015018     10.142009
  C      -8.786635     -2.203958      9.504378
  O      -8.918430     -3.202377      8.465857
  C      -7.780948     -3.443511      7.746789
  O      -6.716685     -2.858790      7.944952
  N      -8.018891     -4.399275      6.815847
  C      -7.025575     -4.859158      5.862270
  C      -7.243307     -4.395287      4.392970
  C      -8.560582     -5.012812      3.866783
  C      -9.042053     -4.309035      2.597569
  C      -9.505124     -2.872882      2.926010
  C      -8.825300     -2.349819      4.203263
  C      -7.382427     -2.844807      4.312721
  C      -1.295975      2.594185      9.050970
  C      -1.959184      1.415661      8.337293
  C      -0.943499      0.363487      7.934208
  O      -1.664577     -0.717289      7.311889
  C      -0.884719     -1.733066      6.812096
  O       0.342586     -1.727048      6.845296
  N      -1.677046     -2.708983      6.307235
  C      -1.125844     -3.822044      5.563272
  C      -1.697292     -5.228445      5.876504
  C      -1.897196     -5.404066      7.397098
  C      -0.614696     -5.203164      8.223150
  C       0.635526     -5.824035      7.555981
  C       0.241183     -6.856710      6.499794
  C      -0.598693     -6.233371      5.374542
  H      -2.918945      3.887948     -1.328536
  H      -1.395083      3.014175     -1.604428
  H      -2.481183      2.513504     -0.291861
  H      -2.670679      0.957479     -2.292536
  H      -3.117372      2.328632     -3.311236
  H      -5.114107      1.060287     -2.674195
  H      -5.177072      2.695056     -1.937424
  H      -4.902434      0.235464      1.483410
  H      -4.638589     -2.527168      0.411943
  H      -5.315015     -2.141402      2.012983
  H      -2.019842     -2.369933      0.106900
  H      -2.256447     -0.701918      0.556956
  H       0.135395     -1.544769      0.947342
  H      -0.514477     -2.615911      2.190078
  H      -0.169498     -0.851680      3.650848
  H      -0.004566      0.325404      2.347113
  H      -2.379692      0.704331      2.218306
  H      -2.024276      0.633162      3.943429
  H      -2.680032     -1.742163      4.038910
  H      -4.019603     -0.748460      3.492015
  H      -9.776354      0.009604     10.868310
  H      -9.400080     -1.262564     12.050113
  H     -11.090518     -0.835647     11.712570
  H     -10.870058     -1.712762      9.366029
  H     -10.496571     -2.980517     10.542557
  H      -8.041815     -2.545211     10.240874
  H      -8.416064     -1.266184      9.061518
  H      -8.946699     -4.809658      6.816938
  H      -6.989788     -5.961152      5.881996
  H      -6.052802     -4.479649      6.197920
  H      -8.453669     -6.095831      3.722998
  H      -9.332946     -4.895661      4.644985
  H      -9.853338     -4.877917      2.119324
  H      -8.212417     -4.278299      1.872726
  H      -9.275390     -2.206440      2.079902
  H     -10.598849     -2.848811      3.053627
  H      -9.393518     -2.665104      5.092534
  H      -8.838131     -1.248764      4.213274
  H      -6.886288     -2.376207      5.169346
  H      -6.827865     -2.518190      3.419972
  H      -2.037988      3.353051      9.334769
  H      -0.548864      3.080200      8.405401
  H      -0.782473      2.266977      9.967470
  H      -2.716470      0.952691      8.989637
  H      -2.486465      1.767821      7.435937
  H      -0.391472     -0.015878      8.809923
  H      -0.203599      0.768099      7.225235
  H      -2.682146     -2.529893      6.292691
  H      -0.049754     -3.811099      5.770369
  H      -1.254743     -3.658602      4.475907
  H      -2.679001     -4.705442      7.729042
  H      -2.297356     -6.416641      7.567005
  H      -0.445007     -4.129721      8.390161
  H      -0.768588     -5.649633      9.218150
  H       1.285499     -6.283738      8.315680
  H       1.238515     -5.034770      7.078320
  H      -0.335296     -7.664053      6.983623
  H       1.135720     -7.334784      6.069951
  H      -1.061596     -7.041805      4.795814
  H       0.060054     -5.702476      4.666771
  N      -4.455043     -2.912467      5.148353
  N      -4.614775     -1.996550      6.062043
  H      -5.262833     -2.216086      6.829598
  H      -4.624594     -1.019251      5.752704
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.641805269298
  N      -3.098872     -3.491086      2.393846
  C      -2.654643     -4.411031      1.344800
  C      -2.573279     -5.818191      1.900728
  N      -3.757264     -6.120690      2.726803
  C      -5.000501     -6.255699      1.948725
  C      -6.189611     -6.053287      2.867527
  N      -6.053536     -4.791180      3.593477
  Mo     -4.118804     -4.216793      3.986438
  N      -2.981857     -5.420517      5.165475
  C      -3.515179     -6.771275      5.098492
  C      -3.510832     -7.272033      3.641033
  H      -4.552607     -6.807188      5.480379
  H      -2.946334     -7.483051      5.725176
  H      -4.272355     -8.050619      3.479523
  H      -2.534441     -7.709228      3.385813
  H      -7.084122     -6.062578      2.222645
  H      -6.289444     -6.932449      3.542841
  H      -5.007063     -5.468741      1.181763
  H      -5.052338     -7.236987      1.440968
  H      -1.645809     -4.161098      0.972137
  H      -3.319835     -4.374438      0.457440
  H      -1.706632     -5.883865      2.572025
  H      -2.441479     -6.561396      1.090954
  C      -2.432948      2.857362     -1.342138
  C      -3.159808      1.904529     -2.289432
  C      -4.632210      1.714884     -1.953405
  O      -4.819468      1.194248     -0.614238
  C      -4.689460     -0.166364     -0.492302
  O      -4.517278     -0.935372     -1.430787
  N      -4.799168     -0.518588      0.816902
  C      -4.536717     -1.860971      1.295723
  C      -3.150861     -2.058655      1.968595
  C      -2.024188     -1.698291      0.976235
  C      -0.668022     -1.642342      1.680300
  C      -0.624425     -0.480065      2.703667
  C      -2.034281      0.044629      3.013528
  C      -3.011315     -1.115023      3.204723
  C     -10.091915     -1.165550     11.364933
  C     -10.154726     -2.159959     10.206097
  C      -8.795447     -2.336763      9.557280
  O      -8.939093     -3.288433      8.477957
  C      -7.805044     -3.517096      7.752055
  O      -6.733040     -2.956417      7.977990
  N      -8.049608     -4.435093      6.785613
  C      -7.053609     -4.877170      5.825534
  C      -7.252249     -4.363339      4.372021
  C      -8.572535     -4.944544      3.812266
  C      -9.013421     -4.202534      2.549384
  C      -9.458061     -2.766001      2.901442
  C      -8.804413     -2.289810      4.210180
  C      -7.370758     -2.807949      4.340767
  C      -1.251395      2.703272      8.844783
  C      -1.917934      1.478279      8.220413
  C      -0.903158      0.416266      7.838903
  O      -1.633706     -0.695039      7.287686
  C      -0.864109     -1.730368      6.813892
  O       0.363828     -1.729779      6.835956
  N      -1.667579     -2.705582      6.324622
  C      -1.127078     -3.828718      5.589054
  C      -1.719471     -5.224647      5.903182
  C      -1.942273     -5.387414      7.421398
  C      -0.668177     -5.198481      8.263220
  C       0.580686     -5.843477      7.616454
  C       0.184481     -6.877632      6.562580
  C      -0.631206     -6.250087      5.422184
  H      -2.892780      3.857742     -1.353730
  H      -1.377074      2.968812     -1.626065
  H      -2.464330      2.487686     -0.307262
  H      -2.671310      0.917955     -2.295217
  H      -3.109510      2.284473     -3.323732
  H      -5.115467      1.038519     -2.671730
  H      -5.162758      2.677891     -1.943993
  H      -4.886957      0.236454      1.489523
  H      -4.634253     -2.533625      0.433211
  H      -5.304425     -2.140858      2.034607
  H      -2.014237     -2.383989      0.119777
  H      -2.254783     -0.710249      0.550498
  H       0.140526     -1.540081      0.941601
  H      -0.500587     -2.601331      2.197664
  H      -0.153301     -0.822972      3.638045
  H      -0.000619      0.343650      2.323851
  H      -2.377757      0.712319      2.205869
  H      -2.011956      0.655873      3.929695
  H      -2.657990     -1.721524      4.046461
  H      -4.003907     -0.737316      3.502286
  H      -9.755561     -0.175167     11.022995
  H      -9.393545     -1.504793     12.144639
  H     -11.079029     -1.041518     11.830603
  H     -10.873205     -1.814054      9.446022
  H     -10.513784     -3.138181     10.563462
  H      -8.053494     -2.717061     10.277219
  H      -8.416433     -1.384653      9.154597
  H      -8.987575     -4.820667      6.757602
  H      -7.027231     -5.979540      5.812268
  H      -6.079181     -4.520098      6.180885
  H      -8.483778     -6.025978      3.646755
  H      -9.356933     -4.829869      4.578176
  H      -9.822686     -4.744572      2.037561
  H      -8.164425     -4.170537      1.847547
  H      -9.192588     -2.082464      2.079789
  H     -10.554301     -2.723697      3.000474
  H      -9.399227     -2.625070      5.074340
  H      -8.804412     -1.189478      4.253613
  H      -6.894171     -2.373653      5.226737
  H      -6.788711     -2.459387      3.474525
  H      -1.996072      3.465960      9.110839
  H      -0.533522      3.163575      8.149066
  H      -0.703422      2.434729      9.760461
  H      -2.646197      1.040429      8.921578
  H      -2.481014      1.768195      7.318101
  H      -0.320516      0.082596      8.713100
  H      -0.189273      0.794000      7.089182
  H      -2.672669     -2.511746      6.322774
  H      -0.053059     -3.832981      5.809240
  H      -1.238997     -3.670827      4.498922
  H      -2.718900     -4.675613      7.737375
  H      -2.357519     -6.393638      7.593098
  H      -0.484975     -4.126245      8.424209
  H      -0.841925     -5.634899      9.259382
  H       1.213970     -6.307546      8.387607
  H       1.201597     -5.066879      7.140789
  H      -0.410805     -7.672698      7.043997
  H       1.077240     -7.372550      6.148270
  H      -1.099669     -7.055841      4.842622
  H       0.043802     -5.733110      4.719399
  N      -4.475584     -2.920013      5.179450
  N      -4.633737     -2.027828      6.132029
  H      -5.324310     -2.273830      6.854622
  H      -4.724941     -1.051162      5.816890
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.642361969369
  N      -3.098970     -3.497835      2.391736
  C      -2.659079     -4.422477      1.344105
  C      -2.584890     -5.829292      1.903735
  N      -3.768158     -6.125090      2.734557
  C      -5.013716     -6.248118      1.959677
  C      -6.198689     -6.032548      2.878724
  N      -6.055368     -4.764030      3.596617
  Mo     -4.109192     -4.214028      3.991862
  N      -2.964092     -5.419131      5.151858
  C      -3.509909     -6.764994      5.105761
  C      -3.527576     -7.274160      3.650668
  H      -4.542636     -6.786605      5.501502
  H      -2.937430     -7.473218      5.732503
  H      -4.301587     -8.042597      3.501226
  H      -2.559627     -7.726650      3.389641
  H      -7.093880     -6.042075      2.235392
  H      -6.302841     -6.904527      3.562299
  H      -5.012204     -5.459905      1.194126
  H      -5.077378     -7.228039      1.450618
  H      -1.648965     -4.176757      0.972813
  H      -3.323228     -4.383800      0.456376
  H      -1.716193     -5.898721      2.571913
  H      -2.461097     -6.575244      1.095198
  C      -2.424133      2.833972     -1.322662
  C      -3.137091      1.883545     -2.282787
  C      -4.614433      1.694247     -1.969350
  O      -4.820881      1.172559     -0.633049
  C      -4.688037     -0.186998     -0.508932
  O      -4.503408     -0.956088     -1.445395
  N      -4.810012     -0.539527      0.798976
  C      -4.539850     -1.879445      1.280957
  C      -3.158477     -2.065465      1.966508
  C      -2.024842     -1.694681      0.986168
  C      -0.677497     -1.622058      1.705520
  C      -0.658224     -0.458378      2.727545
  C      -2.077291      0.048547      3.024205
  C      -3.042191     -1.123636      3.205770
  C     -10.158923     -1.261144     11.398639
  C     -10.210532     -2.243178     10.228741
  C      -8.850325     -2.392768      9.574710
  O      -8.982169     -3.336374      8.485435
  C      -7.846803     -3.546827      7.759247
  O      -6.777327     -2.985307      8.000268
  N      -8.077896     -4.452503      6.778510
  C      -7.071495     -4.878944      5.821692
  C      -7.252678     -4.335898      4.378660
  C      -8.575264     -4.892279      3.799524
  C      -8.984212     -4.137306      2.533020
  C      -9.410444     -2.695202      2.884999
  C      -8.781644     -2.242843      4.214092
  C      -7.356646     -2.778494      4.373057
  C      -1.179165      2.759794      8.728390
  C      -1.866981      1.514485      8.173728
  C      -0.866607      0.439051      7.790441
  O      -1.612902     -0.688409      7.291848
  C      -0.852608     -1.729560      6.817282
  O       0.376059     -1.724309      6.811685
  N      -1.661032     -2.708955      6.341095
  C      -1.119022     -3.823850      5.595188
  C      -1.706674     -5.222146      5.899615
  C      -1.939215     -5.391617      7.415544
  C      -0.670220     -5.204732      8.265831
  C       0.582576     -5.845399      7.622590
  C       0.194199     -6.876025      6.562812
  C      -0.616029     -6.244947      5.420735
  H      -2.882510      3.834919     -1.339674
  H      -1.363847      2.944618     -1.590013
  H      -2.471926      2.462326     -0.289034
  H      -2.649389      0.896552     -2.282573
  H      -3.070346      2.264788     -3.315676
  H      -5.087601      1.018297     -2.694686
  H      -5.145166      2.657140     -1.966082
  H      -4.903201      0.216252      1.470199
  H      -4.623325     -2.552682      0.417344
  H      -5.312105     -2.166248      2.012191
  H      -1.997825     -2.382062      0.131738
  H      -2.260411     -0.709873      0.555551
  H       0.137710     -1.510677      0.975457
  H      -0.503776     -2.578610      2.225545
  H      -0.191046     -0.794238      3.666261
  H      -0.041467      0.372785      2.352299
  H      -2.421281      0.712185      2.213343
  H      -2.071705      0.659670      3.940589
  H      -2.689437     -1.725765      4.051248
  H      -4.041030     -0.758490      3.496307
  H      -9.838289     -0.261938     11.067441
  H      -9.453480     -1.599329     12.172405
  H     -11.146524     -1.157155     11.868195
  H     -10.935899     -1.899386      9.474240
  H     -10.554083     -3.230480     10.576202
  H      -8.100398     -2.768643     10.288306
  H      -8.486997     -1.431999      9.178462
  H      -9.018431     -4.829850      6.728347
  H      -7.050586     -5.980946      5.788560
  H      -6.098428     -4.537255      6.196087
  H      -8.504323     -5.974892      3.632808
  H      -9.367512     -4.765754      4.555205
  H      -9.792816     -4.663341      2.003813
  H      -8.121743     -4.115513      1.847399
  H      -9.111294     -2.010133      2.076399
  H     -10.507805     -2.632405      2.957194
  H      -9.400778     -2.582950      5.059412
  H      -8.770491     -1.143380      4.272742
  H      -6.905570     -2.364276      5.281654
  H      -6.746761     -2.419525      3.531345
  H      -1.914607      3.531026      8.995609
  H      -0.488487      3.196271      7.990940
  H      -0.596952      2.523865      9.631987
  H      -2.567320      1.100381      8.916762
  H      -2.465140      1.770383      7.283848
  H      -0.257030      0.127149      8.653902
  H      -0.176537      0.794921      7.008401
  H      -2.667006     -2.517248      6.362349
  H      -0.045299     -3.827884      5.818551
  H      -1.225566     -3.660242      4.505488
  H      -2.718036     -4.681634      7.729782
  H      -2.352229     -6.399622      7.581365
  H      -0.489949     -4.132847      8.432392
  H      -0.849711     -5.645792      9.258805
  H       1.212796     -6.311743      8.394881
  H       1.204197     -5.065592      7.152929
  H      -0.402272     -7.674816      7.036627
  H       1.090312     -7.367021      6.151243
  H      -1.079882     -7.048443      4.834196
  H       0.062848     -5.722997      4.725202
  N      -4.454295     -2.930926      5.200488
  N      -4.581840     -2.049942      6.189531
  H      -5.262958     -2.319782      6.917669
  H      -4.718325     -1.076699      5.875140
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.642682330345
  N      -3.108443     -3.488263      2.407460
  C      -2.656679     -4.413040      1.364255
  C      -2.586915     -5.820934      1.922008
  N      -3.776671     -6.120863      2.743010
  C      -5.016702     -6.240617      1.959519
  C      -6.205786     -6.025141      2.871591
  N      -6.066166     -4.754652      3.587983
  Mo     -4.120206     -4.210989      4.001470
  N      -2.966510     -5.412950      5.149776
  C      -3.518649     -6.757529      5.114561
  C      -3.543930     -7.269720      3.660025
  H      -4.549568     -6.773363      5.515450
  H      -2.943559     -7.462535      5.741785
  H      -4.325387     -8.030938      3.513121
  H      -2.580435     -7.732148      3.399727
  H      -7.098208     -6.036204      2.224437
  H      -6.312209     -6.894600      3.557868
  H      -5.008586     -5.450207      1.196306
  H      -5.078643     -7.218880      1.447066
  H      -1.643129     -4.166319      1.003322
  H      -3.312092     -4.374026      0.470287
  H      -1.723423     -5.891660      2.596584
  H      -2.456991     -6.564463      1.112186
  C      -2.415670      2.818900     -1.309630
  C      -3.113904      1.866545     -2.278660
  C      -4.595641      1.677347     -1.987149
  O      -4.822113      1.159838     -0.652244
  C      -4.685523     -0.198624     -0.520751
  O      -4.486714     -0.970459     -1.452331
  N      -4.822892     -0.546895      0.786541
  C      -4.548632     -1.882735      1.276903
  C      -3.173412     -2.057529      1.978037
  C      -2.031439     -1.682443      1.009082
  C      -0.693330     -1.595006      1.743197
  C      -0.695530     -0.424237      2.756946
  C      -2.122703      0.069602      3.036738
  C      -3.077411     -1.111793      3.215608
  C     -10.201926     -1.335145     11.392941
  C     -10.237564     -2.321430     10.226075
  C      -8.875394     -2.450409      9.572566
  O      -8.993417     -3.401267      8.486149
  C      -7.855943     -3.606828      7.761088
  O      -6.787093     -3.040973      7.999980
  N      -8.088031     -4.501008      6.769835
  C      -7.085467     -4.912829      5.803333
  C      -7.263100     -4.336731      4.373988
  C      -8.585886     -4.873304      3.777896
  C      -8.978580     -4.097389      2.519058
  C      -9.391009     -2.655000      2.887475
  C      -8.778725     -2.232195      4.234003
  C      -7.359905     -2.779580      4.407123
  C      -1.051899      2.782664      8.660748
  C      -1.770637      1.545160      8.129038
  C      -0.793134      0.455184      7.729307
  O      -1.561820     -0.663992      7.241886
  C      -0.818925     -1.706953      6.744245
  O       0.410149     -1.722087      6.741399
  N      -1.640988     -2.692661      6.305104
  C      -1.111779     -3.825294      5.577252
  C      -1.712437     -5.213010      5.903896
  C      -1.953498     -5.357389      7.421705
  C      -0.686636     -5.169491      8.275406
  C       0.563719     -5.828778      7.646752
  C       0.172481     -6.872377      6.601077
  C      -0.627900     -6.251717      5.446364
  H      -2.873724      3.819786     -1.335384
  H      -1.351489      2.929043     -1.561244
  H      -2.478937      2.448998     -0.276145
  H      -2.626121      0.879599     -2.269067
  H      -3.031285      2.245600     -3.311171
  H      -5.057658      0.998536     -2.716983
  H      -5.127124      2.639760     -1.994398
  H      -4.922448      0.211711      1.453757
  H      -4.618619     -2.559402      0.414836
  H      -5.326771     -2.171090      2.000755
  H      -1.989007     -2.374925      0.159457
  H      -2.268717     -0.702057      0.569417
  H       0.129164     -1.481140      1.021728
  H      -0.517496     -2.547060      2.270755
  H      -0.233396     -0.748346      3.702242
  H      -0.083950      0.410458      2.380981
  H      -2.465155      0.725138      2.218668
  H      -2.133069      0.685925      3.949490
  H      -2.725812     -1.706335      4.067432
  H      -4.082167     -0.756655      3.497353
  H      -9.898360     -0.331555     11.058899
  H      -9.490521     -1.659303     12.167318
  H     -11.190948     -1.246488     11.862565
  H     -10.968723     -1.992207      9.470679
  H     -10.564210     -3.313278     10.576771
  H      -8.118477     -2.810933     10.286453
  H      -8.528247     -1.485999      9.170810
  H      -9.031061     -4.871110      6.711040
  H      -7.074624     -6.014009      5.747104
  H      -6.109455     -4.588751      6.185933
  H      -8.525040     -5.954670      3.598545
  H      -9.381280     -4.747962      4.530531
  H      -9.788450     -4.607596      1.976699
  H      -8.110514     -4.075045      1.840304
  H      -9.068665     -1.961386      2.095264
  H     -10.488350     -2.577278      2.942538
  H      -9.413834     -2.583679      5.063191
  H      -8.760685     -1.134281      4.314412
  H      -6.929286     -2.392137      5.337346
  H      -6.729085     -2.401101      3.590287
  H      -1.769771      3.565866      8.940859
  H      -0.371859      3.205880      7.905860
  H      -0.452631      2.543384      9.552315
  H      -2.459347      1.144994      8.890461
  H      -2.385848      1.805475      7.252194
  H      -0.174912      0.133165      8.582739
  H      -0.110670      0.800845      6.936278
  H      -2.645109     -2.495400      6.340573
  H      -0.037798     -3.836892      5.798572
  H      -1.216153     -3.677963      4.485048
  H      -2.726855     -4.635937      7.722526
  H      -2.374755     -6.359339      7.601585
  H      -0.498824     -4.096873      8.427596
  H      -0.874406     -5.595075      9.273527
  H       1.187731     -6.288027      8.428252
  H       1.192169     -5.060351      7.167592
  H      -0.431668     -7.660273      7.083402
  H       1.066890     -7.375341      6.200556
  H      -1.095319     -7.059263      4.868933
  H       0.059362     -5.745432      4.747401
  N      -4.482111     -2.941848      5.217902
  N      -4.611208     -2.073529      6.235124
  H      -5.306665     -2.355999      6.944668
  H      -4.739744     -1.094920      5.937487
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.642974505361
  N      -3.118476     -3.484457      2.427190
  C      -2.666119     -4.403495      1.379502
  C      -2.595127     -5.815119      1.927927
  N      -3.783952     -6.121237      2.747477
  C      -5.025608     -6.236168      1.965117
  C      -6.212676     -6.024524      2.881076
  N      -6.069126     -4.758810      3.603890
  Mo     -4.122713     -4.219422      4.019496
  N      -2.955732     -5.426084      5.146865
  C      -3.510129     -6.770508      5.113467
  C      -3.549300     -7.275591      3.657038
  H      -4.537051     -6.787094      5.524260
  H      -2.928864     -7.477912      5.732035
  H      -4.335921     -8.031756      3.512878
  H      -2.590208     -7.742157      3.387435
  H      -7.107058     -6.029782      2.236103
  H      -6.319008     -6.897265      3.563137
  H      -5.018375     -5.441633      1.206218
  H      -5.089035     -7.211344      1.447096
  H      -1.652421     -4.154482      1.019778
  H      -3.321667     -4.359315      0.485896
  H      -1.731314     -5.890659      2.601573
  H      -2.465520     -6.552530      1.112576
  C      -2.386756      2.815059     -1.253292
  C      -3.091604      1.875418     -2.230023
  C      -4.576185      1.699966     -1.944676
  O      -4.812730      1.179134     -0.612813
  C      -4.685980     -0.180769     -0.485985
  O      -4.490872     -0.950566     -1.419929
  N      -4.826902     -0.532581      0.820150
  C      -4.557456     -1.870717      1.305935
  C      -3.180753     -2.052543      2.002804
  C      -2.039527     -1.681262      1.031614
  C      -0.699512     -1.599440      1.762656
  C      -0.695058     -0.427522      2.775325
  C      -2.120203      0.069768      3.059576
  C      -3.076566     -1.109629      3.241591
  C     -10.265367     -1.359954     11.384662
  C     -10.289134     -2.345714     10.217019
  C      -8.921539     -2.471400      9.575016
  O      -9.029044     -3.422765      8.487813
  C      -7.884150     -3.626359      7.773987
  O      -6.817042     -3.063566      8.026289
  N      -8.107779     -4.517614      6.777891
  C      -7.098677     -4.923020      5.815852
  C      -7.265878     -4.337746      4.387925
  C      -8.587259     -4.864721      3.780972
  C      -8.961757     -4.088621      2.517274
  C      -9.362088     -2.640585      2.878033
  C      -8.766593     -2.223213      4.233549
  C      -7.354808     -2.780228      4.429507
  C      -1.034218      2.828307      8.510673
  C      -1.756476      1.573433      8.025358
  C      -0.779194      0.479325      7.638280
  O      -1.548372     -0.657264      7.192754
  C      -0.806356     -1.703351      6.700724
  O       0.421888     -1.700559      6.654724
  N      -1.628386     -2.702102      6.293148
  C      -1.104054     -3.836995      5.564881
  C      -1.702106     -5.224393      5.899622
  C      -1.941233     -5.363912      7.418163
  C      -0.672492     -5.174693      8.268900
  C       0.576982     -5.834744      7.639301
  C       0.184339     -6.881678      6.597217
  C      -0.617963     -6.263841      5.442208
  H      -2.834544      3.820676     -1.274568
  H      -1.320756      2.915808     -1.501087
  H      -2.456852      2.439857     -0.222138
  H      -2.614050      0.883419     -2.224281
  H      -3.001445      2.259349     -3.260071
  H      -5.042383      1.028920     -2.679029
  H      -5.097907      2.667703     -1.949547
  H      -4.918801      0.224729      1.489965
  H      -4.633194     -2.544343      0.441995
  H      -5.335008     -2.157160      2.031320
  H      -2.001383     -2.374640      0.182184
  H      -2.273764     -0.700244      0.591861
  H       0.122006     -1.489576      1.039511
  H      -0.526850     -2.552037      2.290168
  H      -0.229959     -0.751483      3.719393
  H      -0.083118      0.405271      2.395853
  H      -2.463542      0.726140      2.242595
  H      -2.126481      0.686155      3.972337
  H      -2.721307     -1.706027      4.090185
  H      -4.079506     -0.754064      3.530120
  H      -9.961268     -0.355503     11.053735
  H      -9.559686     -1.682961     12.164709
  H     -11.258425     -1.273767     11.846100
  H     -11.014810     -2.017777      9.455856
  H     -10.616261     -3.338523     10.564470
  H      -8.169322     -2.830175     10.294709
  H      -8.572971     -1.506452      9.175237
  H      -9.050404     -4.886876      6.708683
  H      -7.089747     -6.023820      5.752312
  H      -6.125510     -4.602347      6.208070
  H      -8.534012     -5.946916      3.604100
  H      -9.387600     -4.731010      4.526945
  H      -9.772362     -4.592300      1.970138
  H      -8.088221     -4.077287      1.845179
  H      -9.018215     -1.952039      2.090399
  H     -10.459007     -2.548530      2.915309
  H      -9.417144     -2.569431      5.053015
  H      -8.741252     -1.125466      4.314697
  H      -6.940560     -2.401895      5.370686
  H      -6.705171     -2.398998      3.628646
  H      -1.750728      3.615633      8.782685
  H      -0.370072      3.234026      7.732474
  H      -0.417691      2.616209      9.397284
  H      -2.429435      1.191538      8.809840
  H      -2.388136      1.808423      7.153120
  H      -0.146068      0.182935      8.490097
  H      -0.111200      0.807633      6.825986
  H      -2.633293     -2.516413      6.349313
  H      -0.028152     -3.847244      5.775214
  H      -1.219368     -3.691862      4.473404
  H      -2.713485     -4.641221      7.718856
  H      -2.362982     -6.365007      7.601573
  H      -0.484570     -4.101760      8.418789
  H      -0.858438     -5.598492      9.268120
  H       1.203183     -6.291080      8.420720
  H       1.203483     -5.067141      7.156446
  H      -0.418353     -7.668692      7.082752
  H       1.078227     -7.385100      6.196201
  H      -1.086545     -7.072423      4.866812
  H       0.068392     -5.759426      4.741244
  N      -4.481096     -2.964593      5.250308
  N      -4.600476     -2.110410      6.279855
  H      -5.286728     -2.410520      6.991065
  H      -4.743659     -1.132828      5.993772
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.643207865203
  N      -3.122633     -3.489252      2.431067
  C      -2.668588     -4.408102      1.383968
  C      -2.602191     -5.822098      1.926719
  N      -3.793526     -6.129678      2.740742
  C      -5.035173     -6.239897      1.956486
  C      -6.221720     -6.023565      2.873267
  N      -6.069432     -4.761592      3.599258
  Mo     -4.123373     -4.231764      4.020936
  N      -2.942329     -5.442284      5.128427
  C      -3.503299     -6.784842      5.102244
  C      -3.560640     -7.287397      3.646270
  H      -4.525635     -6.798080      5.524493
  H      -2.916988     -7.494362      5.713528
  H      -4.356992     -8.034243      3.509016
  H      -2.609106     -7.764562      3.367284
  H      -7.116943     -6.021325      2.229528
  H      -6.331967     -6.897451      3.553306
  H      -5.024850     -5.445323      1.197707
  H      -5.101294     -7.214405      1.437634
  H      -1.652815     -4.162640      1.027241
  H      -3.321602     -4.360090      0.488573
  H      -1.741201     -5.903886      2.603208
  H      -2.471533     -6.554903      1.107385
  C      -2.371572      2.814807     -1.212958
  C      -3.065134      1.880185     -2.202654
  C      -4.552777      1.702487     -1.935376
  O      -4.805241      1.176225     -0.608669
  C      -4.674906     -0.184043     -0.485420
  O      -4.472095     -0.949857     -1.420794
  N      -4.829825     -0.541191      0.817895
  C      -4.558698     -1.879793      1.301296
  C      -3.184726     -2.058505      2.004584
  C      -2.039095     -1.683453      1.039557
  C      -0.703999     -1.595761      1.778491
  C      -0.710151     -0.420372      2.787449
  C      -2.139689      0.068576      3.065578
  C      -3.089258     -1.116510      3.244464
  C     -10.217753     -1.382360     11.413125
  C     -10.251760     -2.357444     10.236703
  C      -8.887650     -2.486385      9.588820
  O      -9.006124     -3.428722      8.494583
  C      -7.863435     -3.637077      7.776830
  O      -6.787976     -3.094928      8.035990
  N      -8.098964     -4.523607      6.778534
  C      -7.098556     -4.931975      5.809162
  C      -7.261008     -4.330582      4.385760
  C      -8.589762     -4.835412      3.776368
  C      -8.949963     -4.053980      2.512522
  C      -9.317306     -2.595605      2.869324
  C      -8.729169     -2.192136      4.231612
  C      -7.329915     -2.772346      4.445467
  C      -1.088172      2.861963      8.418510
  C      -1.812775      1.595867      7.963955
  C      -0.833046      0.498665      7.594895
  O      -1.595186     -0.653731      7.175368
  C      -0.842622     -1.692637      6.683098
  O       0.383024     -1.659888      6.598454
  N      -1.649416     -2.713920      6.303713
  C      -1.109689     -3.842582      5.574446
  C      -1.701516     -5.236177      5.897953
  C      -1.959886     -5.381890      7.412287
  C      -0.702879     -5.190053      8.279614
  C       0.558477     -5.839001      7.662389
  C       0.185068     -6.885706      6.612538
  C      -0.605536     -6.267578      5.449570
  H      -2.820214      3.820071     -1.232879
  H      -1.303175      2.918058     -1.449115
  H      -2.451786      2.433578     -0.184818
  H      -2.586911      0.888466     -2.197206
  H      -2.963522      2.270156     -3.229343
  H      -5.009795      1.034191     -2.677992
  H      -5.074986      2.669952     -1.942511
  H      -4.923513      0.213966      1.489926
  H      -4.628970     -2.551241      0.435238
  H      -5.338762     -2.169640      2.022661
  H      -1.992871     -2.377928      0.191441
  H      -2.274012     -0.704286      0.596293
  H       0.121982     -1.485493      1.060554
  H      -0.532247     -2.546453      2.309463
  H      -0.244991     -0.737682      3.733701
  H      -0.102924      0.414986      2.406106
  H      -2.483134      0.722230      2.246674
  H      -2.153825      0.686091      3.977539
  H      -2.731496     -1.711829      4.092447
  H      -4.095712     -0.769621      3.532729
  H      -9.908273     -0.376960     11.090194
  H      -9.511486     -1.716871     12.187726
  H     -11.208626     -1.293934     11.878819
  H     -10.978254     -2.018122      9.481393
  H     -10.583687     -3.351348     10.576368
  H      -8.134453     -2.855460     10.302256
  H      -8.534199     -1.520771      9.194645
  H      -9.045448     -4.882549      6.708749
  H      -7.106741     -6.031999      5.733398
  H      -6.120719     -4.627706      6.201857
  H      -8.555395     -5.918377      3.599703
  H      -9.387433     -4.687398      4.522627
  H      -9.773040     -4.541628      1.969620
  H      -8.079194     -4.063469      1.836908
  H      -8.945172     -1.916589      2.086155
  H     -10.411616     -2.473924      2.892406
  H      -9.395740     -2.526549      5.043353
  H      -8.685031     -1.095017      4.314844
  H      -6.928969     -2.413108      5.400192
  H      -6.657579     -2.388314      3.664928
  H      -1.803393      3.654293      8.679270
  H      -0.430288      3.251623      7.627054
  H      -0.464863      2.669476      9.304801
  H      -2.480267      1.231297      8.761064
  H      -2.449063      1.815447      7.091393
  H      -0.196828      0.222772      8.451459
  H      -0.168495      0.813230      6.774845
  H      -2.658068     -2.557414      6.375733
  H      -0.034993     -3.844645      5.789220
  H      -1.221963     -3.691842      4.483418
  H      -2.739435     -4.664481      7.706718
  H      -2.379768     -6.385634      7.585857
  H      -0.523726     -4.116667      8.437681
  H      -0.898609     -5.620461      9.274151
  H       1.179028     -6.292858      8.449718
  H       1.184627     -5.065554      7.188580
  H      -0.418485     -7.677916      7.088400
  H       1.086859     -7.382188      6.220742
  H      -1.063023     -7.075525      4.863583
  H       0.087773     -5.757371      4.760188
  N      -4.474455     -2.988343      5.262918
  N      -4.584068     -2.147714      6.302584
  H      -5.270544     -2.456888      7.007945
  H      -4.723781     -1.168369      6.030704
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.643432403880
  N      -3.130903     -3.484978      2.443161
  C      -2.674366     -4.403632      1.396948
  C      -2.609187     -5.818833      1.937171
  N      -3.802547     -6.128523      2.746596
  C      -5.042104     -6.237796      1.959796
  C      -6.228695     -6.018735      2.876062
  N      -6.072561     -4.758414      3.603007
  Mo     -4.127504     -4.233010      4.032184
  N      -2.929869     -5.444934      5.121143
  C      -3.496947     -6.785332      5.105270
  C      -3.571283     -7.287869      3.650442
  H      -4.514361     -6.795667      5.539905
  H      -2.904988     -7.495896      5.709825
  H      -4.376427     -8.026501      3.521376
  H      -2.627038     -7.774784      3.362981
  H      -7.124012     -6.013464      2.232676
  H      -6.340912     -6.893049      3.555397
  H      -5.029740     -5.444108      1.200167
  H      -5.108180     -7.212654      1.441794
  H      -1.657216     -4.159448      1.042703
  H      -3.325093     -4.354384      0.499842
  H      -1.750827     -5.902917      2.616546
  H      -2.475684     -6.548914      1.115766
  C      -2.355232      2.825363     -1.150646
  C      -3.044678      1.900737     -2.152598
  C      -4.535289      1.727526     -1.899283
  O      -4.801957      1.193280     -0.578663
  C      -4.675700     -0.168362     -0.463613
  O      -4.467873     -0.928223     -1.402526
  N      -4.838301     -0.533521      0.836804
  C      -4.565361     -1.874422      1.313577
  C      -3.191365     -2.054767      2.016821
  C      -2.044878     -1.679090      1.052989
  C      -0.710840     -1.591579      1.793503
  C      -0.717816     -0.414588      2.800387
  C      -2.148219      0.071484      3.080830
  C      -3.095599     -1.115461      3.258730
  C     -10.275047     -1.428130     11.401447
  C     -10.299728     -2.401985     10.223692
  C      -8.931510     -2.528435      9.584241
  O      -9.041439     -3.470103      8.488798
  C      -7.891343     -3.673138      7.781163
  O      -6.822130     -3.125206      8.049502
  N      -8.114387     -4.558370      6.778828
  C      -7.106220     -4.951549      5.811305
  C      -7.263987     -4.332578      4.394150
  C      -8.592345     -4.829850      3.778111
  C      -8.947233     -4.042307      2.516922
  C      -9.301431     -2.580676      2.875412
  C      -8.727894     -2.189497      4.246627
  C      -7.333717     -2.775137      4.475437
  C      -1.036409      2.908278      8.266246
  C      -1.765473      1.630146      7.851693
  C      -0.787098      0.525434      7.504505
  O      -1.550851     -0.638211      7.120233
  C      -0.803617     -1.681887      6.629203
  O       0.419003     -1.643482      6.510081
  N      -1.613530     -2.714175      6.291867
  C      -1.086836     -3.853532      5.568106
  C      -1.694724     -5.239046      5.898961
  C      -1.964919     -5.371905      7.412383
  C      -0.712358     -5.184926      8.287044
  C       0.547874     -5.847094      7.682039
  C       0.172334     -6.899858      6.638896
  C      -0.604486     -6.283397      5.465836
  H      -2.800095      3.832385     -1.166315
  H      -1.284747      2.926420     -1.378140
  H      -2.444307      2.436962     -0.125989
  H      -2.570408      0.907094     -2.150556
  H      -2.932938      2.297986     -3.175448
  H      -4.988629      1.066459     -2.650600
  H      -5.053197      2.697323     -1.904414
  H      -4.929264      0.218099      1.513222
  H      -4.635442     -2.541735      0.444313
  H      -5.345110     -2.168207      2.033675
  H      -1.997329     -2.373472      0.204869
  H      -2.279299     -0.700129      0.609120
  H       0.116637     -1.483260      1.077015
  H      -0.541316     -2.541691      2.326143
  H      -0.248985     -0.729130      3.745421
  H      -0.113835      0.421569      2.415592
  H      -2.493137      0.725776      2.263140
  H      -2.162613      0.688219      3.993367
  H      -2.734565     -1.712990      4.104019
  H      -4.102405     -0.772692      3.550889
  H      -9.964922     -0.421927     11.081636
  H      -9.573390     -1.762347     12.180348
  H     -11.269099     -1.341663     11.860703
  H     -11.022119     -2.062978      9.464329
  H     -10.632085     -3.396884     10.560038
  H      -8.181803     -2.896495     10.301889
  H      -8.576659     -1.562321      9.192264
  H      -9.058206     -4.922281      6.699354
  H      -7.110873     -6.050425      5.720934
  H      -6.132046     -4.646963      6.212340
  H      -8.560844     -5.912063      3.595803
  H      -9.390806     -4.683119      4.523957
  H      -9.775789     -4.522353      1.975503
  H      -8.078908     -4.058341      1.838479
  H      -8.909347     -1.903404      2.100493
  H     -10.394126     -2.444347      2.883648
  H      -9.406200     -2.524893      5.048519
  H      -8.680042     -1.092976      4.336932
  H      -6.950558     -2.431633      5.443346
  H      -6.645363     -2.378361      3.715867
  H      -1.748876      3.707747      8.512329
  H      -0.385997      3.275798      7.458261
  H      -0.404840      2.739401      9.151489
  H      -2.426586      1.288768      8.664078
  H      -2.408083      1.828653      6.978698
  H      -0.145792      0.272551      8.364584
  H      -0.127678      0.818877      6.672927
  H      -2.621824     -2.564743      6.384904
  H      -0.011734     -3.866066      5.780046
  H      -1.199770     -3.706425      4.476564
  H      -2.740511     -4.646516      7.697471
  H      -2.395167     -6.370726      7.589314
  H      -0.526513     -4.111940      8.440348
  H      -0.917855     -5.608350      9.282636
  H       1.161226     -6.298262      8.476513
  H       1.181527     -5.082056      7.204561
  H      -0.440906     -7.682725      7.117711
  H       1.072332     -7.407143      6.256930
  H      -1.066017     -7.090642      4.881625
  H       0.098561     -5.785034      4.777954
  N      -4.472160     -2.999570      5.284544
  N      -4.572357     -2.171753      6.331230
  H      -5.254711     -2.489220      7.036958
  H      -4.711292     -1.190182      6.071219
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.643649175607
  N      -3.131507     -3.484669      2.453183
  C      -2.673810     -4.401559      1.405665
  C      -2.615317     -5.819187      1.941398
  N      -3.813114     -6.129453      2.744784
  C      -5.049443     -6.231895      1.952950
  C      -6.238085     -6.007409      2.865345
  N      -6.075576     -4.750834      3.597217
  Mo     -4.129929     -4.237332      4.038249
  N      -2.921246     -5.455679      5.110071
  C      -3.497674     -6.791727      5.101053
  C      -3.588111     -7.292227      3.646146
  H      -4.511118     -6.797254      5.546107
  H      -2.903610     -7.506029      5.699033
  H      -4.403887     -8.020135      3.523342
  H      -2.652332     -7.791052      3.351021
  H      -7.131622     -5.994514      2.219561
  H      -6.357676     -6.883533      3.541225
  H      -5.029839     -5.437671      1.194006
  H      -5.118259     -7.205916      1.433821
  H      -1.654408     -4.159995      1.055692
  H      -3.320990     -4.347567      0.506180
  H      -1.760546     -5.908641      2.624416
  H      -2.480092     -6.546068      1.117215
  C      -2.324617      2.847417     -1.054331
  C      -3.003489      1.937283     -2.076511
  C      -4.498134      1.766833     -1.846090
  O      -4.785148      1.217630     -0.536070
  C      -4.663456     -0.145885     -0.435772
  O      -4.443884     -0.894631     -1.380866
  N      -4.838302     -0.525583      0.858899
  C      -4.562573     -1.870507      1.324594
  C      -3.191415     -2.053173      2.033070
  C      -2.040882     -1.670202      1.077385
  C      -0.711767     -1.580304      1.826488
  C      -0.727887     -0.405264      2.835099
  C      -2.161818      0.071142      3.115039
  C      -3.103711     -1.121830      3.282060
  C     -10.261751     -1.495411     11.432265
  C     -10.291175     -2.457079     10.244659
  C      -8.923634     -2.584233      9.603544
  O      -9.038090     -3.514574      8.498853
  C      -7.887881     -3.718640      7.790770
  O      -6.817461     -3.174504      8.061542
  N      -8.114746     -4.591938      6.778898
  C      -7.109294     -4.973536      5.803485
  C      -7.264821     -4.331579      4.395541
  C      -8.594578     -4.814912      3.771393
  C      -8.940354     -4.017295      2.513996
  C      -9.274733     -2.551548      2.876396
  C      -8.716251     -2.178157      4.258071
  C      -7.329363     -2.775364      4.499804
  C      -1.056111      2.970534      8.017732
  C      -1.776356      1.674856      7.642887
  C      -0.790162      0.558261      7.363193
  O      -1.545345     -0.621497      7.013523
  C      -0.792134     -1.678079      6.559212
  O       0.430882     -1.639662      6.441765
  N      -1.597439     -2.723600      6.256919
  C      -1.067288     -3.880876      5.563259
  C      -1.698397     -5.251714      5.906197
  C      -1.993766     -5.359473      7.417383
  C      -0.753074     -5.177870      8.309787
  C       0.507302     -5.864046      7.732768
  C       0.133371     -6.927563      6.700020
  C      -0.615356     -6.316904      5.506021
  H      -2.766090      3.856021     -1.063721
  H      -1.250881      2.947649     -1.266401
  H      -2.428449      2.447151     -0.035649
  H      -2.532727      0.941991     -2.079738
  H      -2.876126      2.346381     -3.092880
  H      -4.943383      1.116845     -2.611778
  H      -5.012199      2.738709     -1.846742
  H      -4.930882      0.219182      1.542702
  H      -4.626751     -2.530073      0.448965
  H      -5.344725     -2.173348      2.038242
  H      -1.985888     -2.361310      0.227055
  H      -2.276191     -0.690468      0.635525
  H       0.120351     -1.468924      1.115839
  H      -0.543731     -2.530771      2.359092
  H      -0.257380     -0.718614      3.779348
  H      -0.129228      0.435622      2.452049
  H      -2.507700      0.729069      2.300627
  H      -2.181819      0.682120      4.031413
  H      -2.741738     -1.724634      4.123710
  H      -4.112873     -0.786941      3.574701
  H      -9.946337     -0.487640     11.122681
  H      -9.561964     -1.841080     12.207880
  H     -11.255445     -1.408433     11.892214
  H     -11.011968     -2.106717      9.488902
  H     -10.628553     -3.453704     10.570848
  H      -8.175677     -2.962765     10.317587
  H      -8.564144     -1.616076      9.221267
  H      -9.059986     -4.951093      6.694988
  H      -7.118910     -6.070513      5.695155
  H      -6.133052     -4.678700      6.207181
  H      -8.569272     -5.896011      3.580523
  H      -9.394240     -4.668764      4.515915
  H      -9.776402     -4.484920      1.972978
  H      -8.074228     -4.043072      1.833216
  H      -8.858063     -1.876848      2.112209
  H     -10.364723     -2.395322      2.868227
  H      -9.407634     -2.514804      5.048306
  H      -8.661156     -1.082764      4.358543
  H      -6.961152     -2.449514      5.479706
  H      -6.625460     -2.369396      3.759835
  H      -1.773440      3.778931      8.215649
  H      -0.390055      3.303695      7.207560
  H      -0.442114      2.839687      8.921604
  H      -2.454368      1.368505      8.455260
  H      -2.400258      1.836406      6.748788
  H      -0.167104      0.343371      8.246892
  H      -0.113548      0.817051      6.534084
  H      -2.607728     -2.576594      6.344512
  H       0.003375     -3.902126      5.796461
  H      -1.156199     -3.751815      4.467111
  H      -2.763995     -4.620200      7.680862
  H      -2.440867     -6.349655      7.600900
  H      -0.556200     -4.105411      8.452895
  H      -0.979387     -5.586460      9.307094
  H       1.104006     -6.310271      8.542594
  H       1.156700     -5.114178      7.252273
  H      -0.498360     -7.694361      7.180719
  H       1.032056     -7.452875      6.339926
  H      -1.079150     -7.124685      4.924174
  H       0.106280     -5.837808      4.823718
  N      -4.468010     -3.014857      5.302021
  N      -4.562669     -2.200357      6.360356
  H      -5.255392     -2.515725      7.056508
  H      -4.685753     -1.210395      6.115354
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.643875427917
  N      -3.127009     -3.489121      2.454780
  C      -2.668061     -4.408586      1.409558
  C      -2.616153     -5.826212      1.947189
  N      -3.819711     -6.133956      2.744806
  C      -5.051888     -6.231907      1.946775
  C      -6.244105     -5.996384      2.851784
  N      -6.073881     -4.741543      3.585846
  Mo     -4.127918     -4.240537      4.037945
  N      -2.904450     -5.460265      5.095913
  C      -3.493337     -6.790776      5.101415
  C      -3.602472     -7.296150      3.648981
  H      -4.502204     -6.788382      5.558243
  H      -2.898266     -7.506874      5.695590
  H      -4.430887     -8.011393      3.537428
  H      -2.677104     -7.810506      3.347436
  H      -7.134212     -5.975863      2.201579
  H      -6.374932     -6.871772      3.526425
  H      -5.022328     -5.440726      1.184904
  H      -5.124243     -7.207280      1.430845
  H      -1.646884     -4.169498      1.062885
  H      -3.311700     -4.353996      0.507656
  H      -1.765595     -5.917285      2.635093
  H      -2.478519     -6.553896      1.123987
  C      -2.333122      2.856100     -0.999156
  C      -2.998185      1.951950     -2.035494
  C      -4.494754      1.775744     -1.822507
  O      -4.793063      1.215546     -0.519828
  C      -4.666754     -0.148303     -0.428255
  O      -4.440965     -0.889955     -1.377458
  N      -4.850179     -0.537375      0.862443
  C      -4.565288     -1.882855      1.323128
  C      -3.193335     -2.058768      2.032197
  C      -2.044858     -1.673055      1.075971
  C      -0.717548     -1.567202      1.826544
  C      -0.742573     -0.383029      2.823354
  C      -2.180915      0.077847      3.107767
  C      -3.110356     -1.124402      3.279753
  C     -10.239746     -1.561971     11.470292
  C     -10.276903     -2.503695     10.267153
  C      -8.911491     -2.627115      9.620149
  O      -9.032979     -3.538425      8.500226
  C      -7.885009     -3.742656      7.788208
  O      -6.810686     -3.207451      8.063407
  N      -8.117169     -4.604772      6.768047
  C      -7.113871     -4.981987      5.788242
  C      -7.261203     -4.321513      4.387615
  C      -8.594707     -4.782743      3.754097
  C      -8.923281     -3.976966      2.496939
  C      -9.222710     -2.502286      2.855914
  C      -8.682412     -2.146896      4.248832
  C      -7.308652     -2.766276      4.508657
  C      -1.061756      3.007872      7.888185
  C      -1.775701      1.697654      7.554007
  C      -0.784103      0.580655      7.293549
  O      -1.533240     -0.614114      6.985372
  C      -0.780378     -1.670212      6.527386
  O       0.439960     -1.623601      6.385975
  N      -1.579214     -2.732615      6.271428
  C      -1.051695     -3.893670      5.581049
  C      -1.698470     -5.256488      5.917860
  C      -2.024587     -5.356595      7.424103
  C      -0.801517     -5.183075      8.341788
  C       0.464543     -5.880177      7.791132
  C       0.102865     -6.944720      6.755174
  C      -0.613488     -6.330164      5.543825
  H      -2.777802      3.863332     -1.005290
  H      -1.257541      2.961407     -1.199129
  H      -2.446321      2.447600      0.015336
  H      -2.524495      0.958084     -2.040956
  H      -2.860996      2.369135     -3.047320
  H      -4.930182      1.130779     -2.597999
  H      -5.011426      2.746254     -1.821018
  H      -4.943630      0.203518      1.550391
  H      -4.624241     -2.539724      0.445056
  H      -5.346048     -2.193827      2.034696
  H      -1.983733     -2.368625      0.229675
  H      -2.287651     -0.697641      0.628281
  H       0.115531     -1.457599      1.116738
  H      -0.544816     -2.511053      2.369540
  H      -0.260896     -0.681556      3.766746
  H      -0.157599      0.461929      2.427996
  H      -2.536701      0.730581      2.293280
  H      -2.203863      0.690201      4.023081
  H      -2.739443     -1.723713      4.120011
  H      -4.121271     -0.799108      3.575969
  H      -9.919802     -0.550884     11.176508
  H      -9.539990     -1.923856     12.238573
  H     -11.231950     -1.477445     11.933863
  H     -10.997827     -2.137297      9.519096
  H     -10.618585     -3.503895     10.577665
  H      -8.163990     -3.020933     10.326374
  H      -8.548618     -1.654251      9.253879
  H      -9.065082     -4.955730      6.679413
  H      -7.132185     -6.077052      5.666192
  H      -6.134880     -4.699927      6.195226
  H      -8.583227     -5.863319      3.557877
  H      -9.396225     -4.629059      4.494782
  H      -9.771514     -4.426178      1.959028
  H      -8.060235     -4.024617      1.813647
  H      -8.769660     -1.838954      2.102702
  H     -10.307086     -2.313580      2.824932
  H      -9.391874     -2.477167      5.025580
  H      -8.611861     -1.053030      4.356581
  H      -6.954676     -2.456741      5.499408
  H      -6.585240     -2.360951      3.787527
  H      -1.782985      3.815625      8.073673
  H      -0.407253      3.324634      7.062107
  H      -0.436916      2.903580      8.788064
  H      -2.444008      1.407920      8.380415
  H      -2.408731      1.831553      6.661722
  H      -0.149960      0.395283      8.176290
  H      -0.118964      0.821884      6.449964
  H      -2.588862     -2.597527      6.383452
  H       0.016266     -3.925589      5.826171
  H      -1.127345     -3.764549      4.483849
  H      -2.794574     -4.610809      7.670230
  H      -2.483716     -6.342412      7.601188
  H      -0.600227     -4.111790      8.487821
  H      -1.050949     -5.589118      9.334576
  H       1.043280     -6.326815      8.613671
  H       1.127646     -5.136937      7.318898
  H      -0.546303     -7.703778      7.224752
  H       1.004264     -7.479167      6.416075
  H      -1.069252     -7.133642      4.950256
  H       0.127960     -5.856248      4.879156
  N      -4.462562     -3.025684      5.309530
  N      -4.557054     -2.221254      6.375514
  H      -5.263438     -2.528516      7.062330
  H      -4.655570     -1.223515      6.140616
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.644070296759
  N      -3.122272     -3.497149      2.456279
  C      -2.664676     -4.416671      1.410587
  C      -2.618737     -5.835367      1.946776
  N      -3.824794     -6.139985      2.742438
  C      -5.056710     -6.231847      1.943364
  C      -6.248938     -5.988818      2.846920
  N      -6.071345     -4.735645      3.583035
  Mo     -4.122961     -4.248417      4.039133
  N      -2.886412     -5.472305      5.081035
  C      -3.485259     -6.798306      5.096378
  C      -3.612488     -7.303673      3.645544
  H      -4.489321     -6.790754      5.564270
  H      -2.888613     -7.518127      5.684276
  H      -4.451000     -8.008216      3.542732
  H      -2.696257     -7.829709      3.335958
  H      -7.137912     -5.961604      2.195497
  H      -6.387178     -6.864027      3.520197
  H      -5.021503     -5.441855      1.180493
  H      -5.134396     -7.207265      1.428314
  H      -1.642354     -4.179625      1.065761
  H      -3.306761     -4.358727      0.507833
  H      -1.769963     -5.930351      2.636275
  H      -2.482918     -6.562849      1.123212
  C      -2.316368      2.865629     -0.909269
  C      -2.967668      1.977846     -1.968236
  C      -4.467467      1.801216     -1.779071
  O      -4.783612      1.224346     -0.488060
  C      -4.657352     -0.140410     -0.411419
  O      -4.424664     -0.871122     -1.367374
  N      -4.852502     -0.544134      0.873166
  C      -4.562740     -1.892214      1.323379
  C      -3.191921     -2.066546      2.035347
  C      -2.042294     -1.676521      1.082159
  C      -0.718275     -1.561258      1.836940
  C      -0.752256     -0.370876      2.825477
  C      -2.194731      0.076129      3.111819
  C      -3.113359     -1.134361      3.284482
  C     -10.221830     -1.614865     11.505581
  C     -10.264937     -2.539259     10.289379
  C      -8.901176     -2.658014      9.637916
  O      -9.028237     -3.551640      8.504868
  C      -7.882119     -3.752428      7.789748
  O      -6.804723     -3.226525      8.072037
  N      -8.116897     -4.606602      6.763628
  C      -7.113842     -4.982245      5.783408
  C      -7.256143     -4.311433      4.388037
  C      -8.593868     -4.755551      3.751148
  C      -8.912755     -3.943112      2.495634
  C      -9.184314     -2.462390      2.853975
  C      -8.655803     -2.121883      4.254656
  C      -7.290747     -2.756880      4.522709
  C      -1.115141      3.046496      7.715430
  C      -1.813242      1.718368      7.421829
  C      -0.808772      0.606640      7.186827
  O      -1.543775     -0.606816      6.922894
  C      -0.783036     -1.662657      6.476836
  O       0.433166     -1.600757      6.309692
  N      -1.569222     -2.743367      6.262305
  C      -1.036577     -3.910071      5.585295
  C      -1.694428     -5.267170      5.922043
  C      -2.046643     -5.356489      7.423486
  C      -0.838537     -5.188751      8.361582
  C       0.430661     -5.899320      7.836007
  C       0.077407     -6.966298      6.799580
  C      -0.609099     -6.349945      5.572292
  H      -2.759365      3.873624     -0.907089
  H      -1.237801      2.971942     -1.091872
  H      -2.445102      2.442455      0.097388
  H      -2.495628      0.983234     -1.980738
  H      -2.815041      2.408961     -2.971964
  H      -4.892935      1.167408     -2.569146
  H      -4.982834      2.772383     -1.771761
  H      -4.948171      0.189859      1.568211
  H      -4.615450     -2.542294      0.439847
  H      -5.344467     -2.212730      2.029336
  H      -1.974913     -2.373377      0.237488
  H      -2.288757     -0.703078      0.632030
  H       0.117489     -1.453273      1.130077
  H      -0.544626     -2.500583      2.387428
  H      -0.263538     -0.658283      3.768733
  H      -0.178106      0.477881      2.422334
  H      -2.557845      0.725695      2.298049
  H      -2.221951      0.687490      4.027562
  H      -2.734840     -1.733039      4.121712
  H      -4.126162     -0.818099      3.584236
  H      -9.898688     -0.600932     11.225434
  H      -9.521954     -1.990046     12.267352
  H     -11.212834     -1.533246     11.972204
  H     -10.985932     -2.159668      9.547995
  H     -10.609681     -3.542542     10.586224
  H      -8.154098     -3.065267     10.336947
  H      -8.535549     -1.680819      9.286021
  H      -9.066707     -4.951337      6.670420
  H      -7.136624     -6.076462      5.654527
  H      -6.134130     -4.706946      6.193072
  H      -8.593693     -5.835470      3.550527
  H      -9.394803     -4.596193      4.491307
  H      -9.771434     -4.377857      1.962512
  H      -8.054170     -4.006757      1.808234
  H      -8.704583     -1.807696      2.109707
  H     -10.263396     -2.248542      2.807199
  H      -9.376406     -2.450261      5.021875
  H      -8.575227     -1.029484      4.370163
  H      -6.943937     -2.459494      5.519953
  H      -6.556643     -2.352089      3.812614
  H      -1.845974      3.849199      7.884185
  H      -0.470477      3.349230      6.876479
  H      -0.482919      2.974144      8.613236
  H      -2.473219      1.442524      8.259636
  H      -2.452535      1.818335      6.529588
  H      -0.164660      0.457737      8.069342
  H      -0.154402      0.830801      6.330225
  H      -2.577738     -2.619423      6.387473
  H       0.027859     -3.946110      5.844990
  H      -1.097417     -3.787277      4.486566
  H      -2.815520     -4.604137      7.653025
  H      -2.516669     -6.337798      7.597066
  H      -0.631222     -4.118490      8.506921
  H      -1.108421     -5.588915      9.351387
  H       0.992406     -6.345592      8.670416
  H       1.107309     -5.164449      7.369794
  H      -0.588712     -7.715979      7.260523
  H       0.979503     -7.511455      6.480112
  H      -1.058268     -7.150681      4.969926
  H       0.149735     -5.882769      4.922825
  N      -4.449274     -3.043355      5.322114
  N      -4.539524     -2.248740      6.395093
  H      -5.250956     -2.554020      7.077771
  H      -4.628007     -1.247744      6.169088
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.644282252327
  N      -3.105283     -3.506827      2.454172
  C      -2.653162     -4.424300      1.404648
  C      -2.613484     -5.844624      1.936686
  N      -3.820086     -6.144029      2.734031
  C      -5.054326     -6.226372      1.937111
  C      -6.244874     -5.977398      2.841607
  N      -6.057792     -4.728354      3.583001
  Mo     -4.105169     -4.258195      4.037735
  N      -2.855866     -5.489809      5.063511
  C      -3.466108     -6.810521      5.083072
  C      -3.612220     -7.311368      3.632819
  H      -4.465617     -6.799291      5.561143
  H      -2.869941     -7.537948      5.662191
  H      -4.460288     -8.005272      3.536917
  H      -2.705367     -7.847576      3.313133
  H      -7.133106     -5.940235      2.189486
  H      -6.392026     -6.853774      3.511143
  H      -5.014406     -5.436023      1.174803
  H      -5.140014     -7.200582      1.420928
  H      -1.630925     -4.188540      1.058857
  H      -3.296797     -4.360630      0.503419
  H      -1.764418     -5.945672      2.624859
  H      -2.484403     -6.571797      1.112058
  C      -2.327686      2.858625     -0.842628
  C      -2.976472      1.988594     -1.917657
  C      -4.477714      1.813334     -1.736832
  O      -4.798689      1.221328     -0.453991
  C      -4.670893     -0.143860     -0.391480
  O      -4.437627     -0.864540     -1.354853
  N      -4.864127     -0.560567      0.889481
  C      -4.561525     -1.909071      1.329330
  C      -3.185901     -2.076429      2.034258
  C      -2.043736     -1.678898      1.074182
  C      -0.718101     -1.545454      1.822426
  C      -0.759762     -0.344107      2.796675
  C      -2.206601      0.078887      3.098614
  C      -3.103669     -1.146030      3.283441
  C     -10.199506     -1.626463     11.521208
  C     -10.247245     -2.539378     10.296642
  C      -8.882212     -2.663518      9.648721
  O      -9.013684     -3.542081      8.505100
  C      -7.867788     -3.749259      7.793013
  O      -6.786286     -3.233910      8.081528
  N      -8.108540     -4.590428      6.757684
  C      -7.106169     -4.971007      5.779337
  C      -7.240105     -4.294532      4.387537
  C      -8.580771     -4.720211      3.745107
  C      -8.888514     -3.899586      2.491900
  C      -9.131016     -2.413333      2.850875
  C      -8.614967     -2.088848      4.259724
  C      -7.258111     -2.740175      4.531452
  C      -1.199461      3.063583      7.609071
  C      -1.874479      1.719668      7.337977
  C      -0.852717      0.619032      7.120573
  O      -1.568200     -0.612317      6.891529
  C      -0.794005     -1.662404      6.454566
  O       0.416373     -1.578127      6.260282
  N      -1.560859     -2.763198      6.272300
  C      -1.014684     -3.929122      5.605138
  C      -1.681284     -5.285590      5.928624
  C      -2.065402     -5.375522      7.422425
  C      -0.877172     -5.216830      8.386582
  C       0.397379     -5.937268      7.887999
  C       0.057947     -6.999135      6.841686
  C      -0.591262     -6.371977      5.600228
  H      -2.767110      3.868081     -0.828028
  H      -1.247713      2.963610     -1.017437
  H      -2.463938      2.420885      0.156738
  H      -2.507654      0.992600     -1.941684
  H      -2.817711      2.432914     -2.914590
  H      -4.901795      1.190503     -2.536321
  H      -4.991040      2.785411     -1.719183
  H      -4.959286      0.167318      1.591028
  H      -4.611873     -2.553878      0.441734
  H      -5.338114     -2.241001      2.035315
  H      -1.973676     -2.378587      0.232246
  H      -2.301422     -0.709489      0.621629
  H       0.114772     -1.439237      1.111936
  H      -0.535626     -2.476295      2.384197
  H      -0.252389     -0.612024      3.735806
  H      -0.207521      0.510639      2.375781
  H      -2.590619      0.720691      2.288601
  H      -2.233298      0.690044      4.014356
  H      -2.703348     -1.741085      4.113041
  H      -4.116981     -0.845317      3.597820
  H      -9.866367     -0.613067     11.251072
  H      -9.505471     -2.014540     12.281851
  H     -11.191224     -1.540087     11.985453
  H     -10.962094     -2.146505      9.556238
  H     -10.602110     -3.542149     10.582962
  H      -8.142114     -3.086494     10.345861
  H      -8.506336     -1.685230      9.310633
  H      -9.061752     -4.924252      6.659222
  H      -7.135637     -6.065163      5.648779
  H      -6.125561     -4.704429      6.192028
  H      -8.591504     -5.799051      3.538275
  H      -9.382512     -4.556224      4.483377
  H      -9.757470     -4.318660      1.963172
  H      -8.033982     -3.979188      1.801340
  H      -8.623267     -1.767358      2.117404
  H     -10.203673     -2.173298      2.786906
  H      -9.345548     -2.418098      5.016862
  H      -8.525371     -0.998287      4.385017
  H      -6.911419     -2.451923      5.531401
  H      -6.518441     -2.340274      3.824540
  H      -1.944035      3.855673      7.767242
  H      -0.561684      3.364916      6.764384
  H      -0.564160      3.014950      8.506249
  H      -2.528811      1.444430      8.180524
  H      -2.515994      1.791491      6.444647
  H      -0.198973      0.502549      8.000826
  H      -0.209397      0.835132      6.253590
  H      -2.568561     -2.653016      6.406445
  H       0.044034     -3.968773      5.887521
  H      -1.053645     -3.805657      4.505898
  H      -2.836317     -4.620938      7.637400
  H      -2.543766     -6.354996      7.582934
  H      -0.665168     -4.148326      8.538110
  H      -1.171373     -5.616630      9.369602
  H       0.937647     -6.388876      8.733585
  H       1.089807     -5.207747      7.436616
  H      -0.628305     -7.742053      7.284038
  H       0.961682     -7.553211      6.543054
  H      -1.027257     -7.165507      4.978940
  H       0.187657     -5.903848      4.976040
  N      -4.422832     -3.064046      5.334350
  N      -4.515232     -2.275507      6.410228
  H      -5.229570     -2.576138      7.091354
  H      -4.588874     -1.272548      6.192329
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.644452575872
  N      -3.090505     -3.513567      2.462355
  C      -2.640041     -4.426946      1.408814
  C      -2.607914     -5.849838      1.934109
  N      -3.816347     -6.144708      2.730849
  C      -5.051633     -6.214539      1.933876
  C      -6.241260     -5.962141      2.838357
  N      -6.045923     -4.719243      3.587736
  Mo     -4.089480     -4.267915      4.044896
  N      -2.829172     -5.508746      5.052313
  C      -3.451286     -6.824242      5.074129
  C      -3.614955     -7.317787      3.623430
  H      -4.446570     -6.809015      5.561675
  H      -2.856018     -7.560021      5.643787
  H      -4.472037     -8.001039      3.531873
  H      -2.717218     -7.863763      3.294498
  H      -7.127810     -5.913859      2.184420
  H      -6.397680     -6.840659      3.502759
  H      -5.005949     -5.421127      1.175156
  H      -5.144551     -7.185627      1.412969
  H      -1.616645     -4.191820      1.065571
  H      -3.282517     -4.356024      0.507291
  H      -1.759814     -5.958816      2.622100
  H      -2.484608     -6.575127      1.107120
  C      -2.334057      2.846469     -0.773117
  C      -2.977218      1.993290     -1.864895
  C      -4.480273      1.819235     -1.696522
  O      -4.810319      1.214449     -0.422009
  C      -4.677443     -0.150479     -0.370319
  O      -4.438665     -0.862394     -1.338799
  N      -4.875107     -0.578684      0.906404
  C      -4.559734     -1.926576      1.338444
  C      -3.183319     -2.083716      2.044767
  C      -2.043980     -1.674407      1.085376
  C      -0.723460     -1.514944      1.837179
  C      -0.786405     -0.301159      2.794472
  C      -2.241276      0.088529      3.104498
  C      -3.107804     -1.157357      3.296479
  C     -10.183612     -1.657879     11.549925
  C     -10.239802     -2.551411     10.311447
  C      -8.874313     -2.683386      9.666013
  O      -9.014089     -3.538881      8.506211
  C      -7.868982     -3.752063      7.796086
  O      -6.779415     -3.263340      8.101166
  N      -8.117246     -4.574477      6.747557
  C      -7.113887     -4.963890      5.773930
  C      -7.227946     -4.275496      4.386933
  C      -8.567976     -4.676054      3.728743
  C      -8.850335     -3.844580      2.476627
  C      -9.061269     -2.353386      2.837549
  C      -8.567919     -2.048838      4.258585
  C      -7.224566     -2.721921      4.544347
  C      -1.271736      3.078364      7.458607
  C      -1.921324      1.715068      7.228552
  C      -0.880303      0.630658      7.019071
  O      -1.575059     -0.619769      6.837740
  C      -0.791666     -1.664881      6.405421
  O       0.411282     -1.563229      6.177488
  N      -1.542186     -2.783310      6.267700
  C      -0.990100     -3.954583      5.615267
  C      -1.669301     -5.305680      5.936761
  C      -2.077581     -5.386578      7.424718
  C      -0.903611     -5.233216      8.406633
  C       0.371047     -5.970273      7.932943
  C       0.037102     -7.032292      6.884948
  C      -0.580523     -6.400352      5.630383
  H      -2.769933      3.857254     -0.748195
  H      -1.252279      2.949712     -0.937362
  H      -2.480484      2.395187      0.218755
  H      -2.511234      0.996212     -1.898426
  H      -2.809714      2.449882     -2.854760
  H      -4.900126      1.205686     -2.505380
  H      -4.992246      2.791837     -1.671872
  H      -4.974667      0.143733      1.613032
  H      -4.600975     -2.566096      0.446505
  H      -5.334905     -2.271596      2.039685
  H      -1.961220     -2.378070      0.247844
  H      -2.314174     -0.711365      0.626677
  H       0.111577     -1.407723      1.129409
  H      -0.531971     -2.435119      2.413305
  H      -0.264249     -0.543974      3.732378
  H      -0.259790      0.561482      2.357004
  H      -2.646319      0.719332      2.296396
  H      -2.276862      0.699700      4.019928
  H      -2.683012     -1.746345      4.118524
  H      -4.124066     -0.881572      3.624090
  H      -9.836223     -0.645076     11.296064
  H      -9.497114     -2.066510     12.306613
  H     -11.175488     -1.565306     12.012673
  H     -10.946724     -2.137614      9.574853
  H     -10.609085     -3.553538     10.581149
  H      -8.142885     -3.129659     10.357723
  H      -8.483512     -1.704379      9.347202
  H      -9.075612     -4.889631      6.638291
  H      -7.157287     -6.057113      5.637452
  H      -6.132710     -4.714810      6.195651
  H      -8.593532     -5.753263      3.514879
  H      -9.374789     -4.504060      4.459542
  H      -9.725859     -4.243518      1.943409
  H      -7.993981     -3.941773      1.790671
  H      -8.518355     -1.717582      2.120350
  H     -10.124913     -2.083073      2.748943
  H      -9.316009     -2.376622      4.999070
  H      -8.466201     -0.960928      4.396447
  H      -6.886537     -2.447149      5.550645
  H      -6.471055     -2.327223      3.848818
  H      -2.030947      3.857335      7.612326
  H      -0.654613      3.375437      6.597233
  H      -0.620649      3.062769      8.345595
  H      -2.555814      1.443284      8.087366
  H      -2.578547      1.750533      6.344338
  H      -0.206084      0.551534      7.887918
  H      -0.259805      0.836995      6.133345
  H      -2.548791     -2.683223      6.418312
  H       0.063951     -4.000197      5.914132
  H      -1.012060     -3.837244      4.515030
  H      -2.847217     -4.626896      7.625330
  H      -2.564948     -6.362250      7.580578
  H      -0.683117     -4.165996      8.555155
  H      -1.217582     -5.624118      9.387178
  H       0.892232     -6.423880      8.789304
  H       1.079090     -5.250961      7.489438
  H      -0.667488     -7.764228      7.316906
  H       0.938838     -7.599211      6.604989
  H      -1.009314     -7.189136      4.998066
  H       0.215260     -5.937360      5.024129
  N      -4.403857     -3.088659      5.356683
  N      -4.499051     -2.308563      6.437830
  H      -5.210860     -2.616291      7.118365
  H      -4.572035     -1.305446      6.227471
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.644624517430
  N      -3.078432     -3.525310      2.463255
  C      -2.628752     -4.434544      1.406051
  C      -2.599768     -5.859233      1.926303
  N      -3.806860     -6.150311      2.726847
  C      -5.045156     -6.211693      1.933511
  C      -6.231676     -5.957554      2.841177
  N      -6.029358     -4.718868      3.595278
  Mo     -4.069118     -4.282719      4.049560
  N      -2.793567     -5.529408      5.038264
  C      -3.424993     -6.840680      5.063798
  C      -3.607098     -7.327936      3.613698
  H      -4.415209     -6.822675      5.562389
  H      -2.828501     -7.583573      5.623210
  H      -4.470710     -8.003651      3.528155
  H      -2.717313     -7.880999      3.274874
  H      -7.118129     -5.902299      2.187578
  H      -6.392679     -6.837139      3.502992
  H      -4.998417     -5.415969      1.177382
  H      -5.143751     -7.180537      1.409330
  H      -1.605106     -4.198405      1.063492
  H      -3.271512     -4.359011      0.505129
  H      -1.750481     -5.973742      2.611657
  H      -2.483413     -6.583406      1.097448
  C      -2.374309      2.831117     -0.717214
  C      -3.009358      1.990914     -1.823793
  C      -4.513122      1.811149     -1.666032
  O      -4.849188      1.192893     -0.399542
  C      -4.705281     -0.171108     -0.358324
  O      -4.455988     -0.873081     -1.331376
  N      -4.903182     -0.611410      0.914406
  C      -4.567745     -1.956994      1.338161
  C      -3.189767     -2.097472      2.045900
  C      -2.055378     -1.671557      1.086882
  C      -0.743269     -1.472186      1.843593
  C      -0.839393     -0.241234      2.775376
  C      -2.304830      0.100773      3.094558
  C      -3.124801     -1.174557      3.299480
  C     -10.170735     -1.622665     11.542143
  C     -10.234304     -2.511483     10.300514
  C      -8.866821     -2.665991      9.664480
  O      -9.014493     -3.510891      8.497771
  C      -7.868337     -3.743473      7.796192
  O      -6.770456     -3.283456      8.115503
  N      -8.125991     -4.548589      6.736467
  C      -7.122306     -4.954812      5.769956
  C      -7.212386     -4.260853      4.384080
  C      -8.549985     -4.639148      3.709795
  C      -8.801565     -3.806192      2.452077
  C      -8.979534     -2.308160      2.804252
  C      -8.515366     -2.013914      4.236843
  C      -7.187973     -2.707626      4.546926
  C      -1.311815      3.070066      7.426700
  C      -1.945118      1.695486      7.222523
  C      -0.893673      0.628456      6.978174
  O      -1.573342     -0.634528      6.829216
  C      -0.788030     -1.669137      6.375294
  O       0.403955     -1.548978      6.103097
  N      -1.521822     -2.802725      6.275513
  C      -0.962630     -3.974744      5.629593
  C      -1.648765     -5.325767      5.941310
  C      -2.076840     -5.408333      7.423465
  C      -0.915233     -5.258584      8.420149
  C       0.361116     -6.005156      7.965488
  C       0.035292     -7.062419      6.910029
  C      -0.556915     -6.421275      5.648368
  H      -2.811234      3.841142     -0.682271
  H      -1.291530      2.937213     -0.872645
  H      -2.527261      2.366683      0.267579
  H      -2.541344      0.995188     -1.866918
  H      -2.836795      2.459903     -2.806908
  H      -4.926550      1.204538     -2.483434
  H      -5.028321      2.781812     -1.634610
  H      -5.010627      0.105041      1.626003
  H      -4.596623     -2.590358      0.441338
  H      -5.339846     -2.319789      2.034005
  H      -1.953121     -2.381776      0.256988
  H      -2.344651     -0.719367      0.617391
  H       0.094912     -1.361842      1.140052
  H      -0.537399     -2.376027      2.440278
  H      -0.298827     -0.446217      3.712079
  H      -0.349336      0.630410      2.313707
  H      -2.738958      0.712088      2.286973
  H      -2.355032      0.714994      4.007035
  H      -2.663478     -1.750778      4.111463
  H      -4.144231     -0.936774      3.646374
  H      -9.803552     -0.615569     11.293559
  H      -9.496861     -2.045608     12.302293
  H     -11.163907     -1.513638     11.998517
  H     -10.928151     -2.082539      9.560171
  H     -10.623750     -3.507491     10.564340
  H      -8.149168     -3.131171     10.358090
  H      -8.454661     -1.692714      9.354968
  H      -9.090128     -4.841344      6.616325
  H      -7.183941     -6.047138      5.632194
  H      -6.140361     -4.725072      6.200590
  H      -8.592032     -5.715997      3.497144
  H      -9.362989     -4.451950      4.429914
  H      -9.682023     -4.187231      1.914107
  H      -7.941704     -3.927039      1.774370
  H      -8.397860     -1.689894      2.102075
  H     -10.031561     -2.006305      2.684504
  H      -9.284386     -2.333861      4.959129
  H      -8.401501     -0.928034      4.380741
  H      -6.863297     -2.441231      5.559418
  H      -6.417235     -2.321991      3.864818
  H      -2.078728      3.836000      7.606010
  H      -0.730854      3.376769      6.543811
  H      -0.629359      3.068203      8.289970
  H      -2.543612      1.413525      8.103700
  H      -2.634349      1.715722      6.362534
  H      -0.185593      0.565350      7.821011
  H      -0.310636      0.840665      6.068783
  H      -2.526604     -2.716179      6.449155
  H       0.087013     -4.025544      5.943171
  H      -0.968999     -3.856597      4.529277
  H      -2.849057     -4.649575      7.616812
  H      -2.566699     -6.384053      7.570457
  H      -0.690186     -4.192247      8.568393
  H      -1.244761     -5.644550      9.397614
  H       0.865300     -6.464040      8.829141
  H       1.081915     -5.291233      7.534116
  H      -0.682410     -7.789235      7.328937
  H       0.936524     -7.636445      6.643131
  H      -0.976301     -7.203533      5.001597
  H       0.251467     -5.956118      5.060900
  N      -4.379713     -3.117564      5.375341
  N      -4.480219     -2.342704      6.459157
  H      -5.189694     -2.656619      7.138628
  H      -4.547684     -1.339390      6.255628
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.644765608842
  N      -3.069550     -3.539975      2.469955
  C      -2.619338     -4.445969      1.410117
  C      -2.592363     -5.872715      1.925806
  N      -3.798035     -6.162835      2.729176
  C      -5.038131     -6.219635      1.938511
  C      -6.221520     -5.962067      2.849071
  N      -6.012107     -4.724953      3.603546
  Mo     -4.049943     -4.302665      4.059839
  N      -2.759270     -5.554072      5.028975
  C      -3.398988     -6.861347      5.060851
  C      -3.598413     -7.343969      3.611781
  H      -4.383663     -6.839478      5.570911
  H      -2.799884     -7.609036      5.611080
  H      -4.467819     -8.012958      3.533159
  H      -2.716159     -7.903708      3.263946
  H      -7.108541     -5.903464      2.196812
  H      -6.384285     -6.841156      3.511170
  H      -4.991193     -5.423084      1.183329
  H      -5.140019     -7.187566      1.413305
  H      -1.594787     -4.210319      1.069509
  H      -3.260852     -4.366660      0.508690
  H      -1.742336     -5.991839      2.609200
  H      -2.480260     -6.594548      1.094281
  C      -2.436694      2.857662     -0.628739
  C      -3.063579      2.030257     -1.749635
  C      -4.565545      1.832835     -1.595722
  O      -4.897581      1.191753     -0.339459
  C      -4.736176     -0.170914     -0.318230
  O      -4.480739     -0.855489     -1.302008
  N      -4.928595     -0.632612      0.947843
  C      -4.572802     -1.979588      1.351608
  C      -3.191830     -2.112450      2.056232
  C      -2.062547     -1.672237      1.097052
  C      -0.756861     -1.442396      1.856185
  C      -0.878548     -0.199522      2.768238
  C      -2.350435      0.102381      3.101471
  C      -3.131298     -1.196482      3.314420
  C     -10.165394     -1.577879     11.518588
  C     -10.236478     -2.465440     10.276356
  C      -8.867290     -2.649056      9.652083
  O      -9.023242     -3.488979      8.482289
  C      -7.874560     -3.747612      7.793262
  O      -6.770115     -3.314514      8.125310
  N      -8.140467     -4.535680      6.722667
  C      -7.136033     -4.957233      5.763071
  C      -7.196927     -4.252622      4.380145
  C      -8.531442     -4.605558      3.687161
  C      -8.745465     -3.774257      2.421303
  C      -8.883343     -2.268567      2.760334
  C      -8.454399     -1.981343      4.204711
  C      -7.150271     -2.700723      4.552157
  C      -1.347625      3.066983      7.307152
  C      -1.963695      1.678533      7.146506
  C      -0.900251      0.623934      6.903217
  O      -1.563530     -0.651987      6.792552
  C      -0.774356     -1.682961      6.336342
  O       0.408496     -1.551538      6.030281
  N      -1.493837     -2.827459      6.275705
  C      -0.929539     -4.005139      5.643254
  C      -1.628972     -5.350764      5.949580
  C      -2.076619     -5.427032      7.426133
  C      -0.926732     -5.280164      8.436477
  C       0.348699     -6.041800      8.004012
  C       0.028596     -7.098091      6.945690
  C      -0.538573     -6.452619      5.675077
  H      -2.883189      3.862733     -0.576492
  H      -1.354989      2.976636     -0.782310
  H      -2.585005      2.374912      0.347913
  H      -2.585537      1.040277     -1.809896
  H      -2.895748      2.517985     -2.724417
  H      -4.972258      1.234992     -2.422929
  H      -5.090531      2.797655     -1.549744
  H      -5.040500      0.072460      1.670050
  H      -4.594183     -2.599351      0.445110
  H      -5.339677     -2.363834      2.041844
  H      -1.945737     -2.386013      0.272280
  H      -2.367477     -0.728680      0.620092
  H       0.083397     -1.328299      1.155746
  H      -0.538855     -2.333668      2.467561
  H      -0.318419     -0.371573      3.699984
  H      -0.422593      0.678147      2.283464
  H      -2.809315      0.699717      2.297492
  H      -2.410384      0.716895      4.013099
  H      -2.637128     -1.764053      4.113781
  H      -4.150422     -0.992590      3.682251
  H      -9.775457     -0.578621     11.273060
  H      -9.506833     -2.014504     12.284422
  H     -11.159905     -1.448348     11.966603
  H     -10.914816     -2.022122      9.530131
  H     -10.648970     -3.453038     10.536843
  H      -8.165581     -3.130949     10.350493
  H      -8.430865     -1.684956      9.347247
  H      -9.109709     -4.804988      6.589567
  H      -7.220717     -6.046777      5.617270
  H      -6.153526     -4.751763      6.204947
  H      -8.594254     -5.682393      3.478975
  H      -9.350389     -4.397251      4.394566
  H      -9.630892     -4.134133      1.876883
  H      -7.882667     -3.924850      1.753648
  H      -8.257882     -1.675444      2.074304
  H      -9.919493     -1.930527      2.604843
  H      -9.250229     -2.283808      4.905260
  H      -8.322629     -0.897703      4.350821
  H      -6.851370     -2.445694      5.575564
  H      -6.352101     -2.324481      3.897004
  H      -2.122279      3.825366      7.485641
  H      -0.789956      3.362829      6.405717
  H      -0.647462      3.095485      8.155680
  H      -2.539595      1.407836      8.046035
  H      -2.671059      1.670082      6.301083
  H      -0.175733      0.588288      7.733725
  H      -0.337090      0.825666      5.979118
  H      -2.496677     -2.753216      6.467641
  H       0.115139     -4.062238      5.972559
  H      -0.917563     -3.890994      4.542536
  H      -2.848349     -4.665283      7.609537
  H      -2.572609     -6.400276      7.569190
  H      -0.694180     -4.214591      8.579067
  H      -1.272636     -5.654995      9.412614
  H       0.833731     -6.503977      8.876849
  H       1.084489     -5.337079      7.582948
  H      -0.701682     -7.817326      7.355610
  H       0.928039     -7.681402      6.693191
  H      -0.952806     -7.230580      5.019684
  H       0.282733     -5.992303      5.101885
  N      -4.355552     -3.150571      5.397556
  N      -4.457876     -2.382800      6.486385
  H      -5.171090     -2.699541      7.160207
  H      -4.511285     -1.376422      6.292914
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.644844054417
  N      -3.075668     -3.557620      2.462138
  C      -2.625616     -4.465160      1.403921
  C      -2.594671     -5.890829      1.923375
  N      -3.794396     -6.179007      2.736321
  C      -5.038251     -6.242985      1.952798
  C      -6.215626     -5.980897      2.869236
  N      -6.003312     -4.735728      3.609158
  Mo     -4.040217     -4.316945      4.064192
  N      -2.738205     -5.565589      5.027406
  C      -3.379653     -6.871437      5.067815
  C      -3.587600     -7.357551      3.621477
  H      -4.360775     -6.846101      5.584868
  H      -2.776886     -7.618329      5.615090
  H      -4.455995     -8.028645      3.549729
  H      -2.706549     -7.917079      3.270277
  H      -7.106790     -5.932583      2.222318
  H      -6.369755     -6.853905      3.541446
  H      -4.998244     -5.450146      1.193341
  H      -5.139642     -7.214173      1.433702
  H      -1.601186     -4.230328      1.062201
  H      -3.267628     -4.388839      0.502616
  H      -1.740460     -6.007644      2.601694
  H      -2.487353     -6.614481      1.092712
  C      -2.501758      2.893173     -0.572730
  C      -3.123113      2.073654     -1.702598
  C      -4.622169      1.857046     -1.547998
  O      -4.946847      1.195116     -0.300449
  C      -4.769426     -0.166090     -0.298563
  O      -4.505017     -0.833225     -1.291927
  N      -4.950841     -0.647778      0.961710
  C      -4.578877     -1.997298      1.344280
  C      -3.196688     -2.130617      2.047384
  C      -2.067919     -1.692036      1.086608
  C      -0.765534     -1.445736      1.846192
  C      -0.897729     -0.189209      2.736697
  C      -2.371389      0.094060      3.081663
  C      -3.132829     -1.214995      3.305520
  C     -10.145142     -1.523043     11.507727
  C     -10.227925     -2.405988     10.262847
  C      -8.861300     -2.610704      9.639945
  O      -9.029616     -3.445499      8.467347
  C      -7.881876     -3.722032      7.781489
  O      -6.771030     -3.314522      8.121906
  N      -8.156671     -4.503709      6.708321
  C      -7.152764     -4.946882      5.757367
  C      -7.191645     -4.248687      4.369328
  C      -8.521427     -4.597182      3.665528
  C      -8.704360     -3.790514      2.378695
  C      -8.814878     -2.274865      2.682336
  C      -8.421627     -1.966963      4.132364
  C      -7.137548     -2.695941      4.530418
  C      -1.354942      3.054147      7.327735
  C      -1.963832      1.659927      7.184329
  C      -0.898213      0.616220      6.910614
  O      -1.554834     -0.664246      6.803809
  C      -0.766418     -1.688707      6.330702
  O       0.412306     -1.550609      6.010342
  N      -1.478373     -2.837358      6.281694
  C      -0.907768     -4.017193      5.657252
  C      -1.613852     -5.361218      5.955951
  C      -2.066709     -5.438352      7.430573
  C      -0.919399     -5.289730      8.443414
  C       0.354153     -6.061148      8.021617
  C       0.037180     -7.113043      6.957811
  C      -0.521803     -6.462644      5.686267
  H      -2.959788      3.892105     -0.505107
  H      -1.422203      3.027010     -0.729318
  H      -2.639810      2.395797      0.398018
  H      -2.633431      1.090587     -1.778638
  H      -2.964723      2.577626     -2.670726
  H      -5.023672      1.266060     -2.382668
  H      -5.157542      2.815405     -1.488106
  H      -5.067330      0.045748      1.694178
  H      -4.594668     -2.601751      0.427324
  H      -5.342065     -2.401105      2.027314
  H      -1.945172     -2.413842      0.269883
  H      -2.378360     -0.755875      0.598471
  H       0.077638     -1.337494      1.148320
  H      -0.544239     -2.326518      2.471989
  H      -0.320487     -0.331969      3.662586
  H      -0.465631      0.685542      2.225477
  H      -2.843375      0.680691      2.277687
  H      -2.434723      0.714061      3.989179
  H      -2.618199     -1.775873      4.097603
  H      -4.148838     -1.027988      3.688471
  H      -9.739580     -0.529192     11.265557
  H      -9.494361     -1.972087     12.273066
  H     -11.138086     -1.379571     11.954930
  H     -10.898192     -1.950013      9.516956
  H     -10.656464     -3.387575     10.520381
  H      -8.168048     -3.105828     10.337461
  H      -8.407957     -1.653832      9.337329
  H      -9.129435     -4.756527      6.569012
  H      -7.256973     -6.034831      5.614591
  H      -6.169654     -4.756616      6.205754
  H      -8.598818     -5.677592      3.480694
  H      -9.345475     -4.360343      4.357683
  H      -9.590362     -4.144566      1.831161
  H      -7.837386     -3.973932      1.725281
  H      -8.155071     -1.712857      2.002339
  H      -9.837253     -1.915250      2.489389
  H      -9.241323     -2.244528      4.815540
  H      -8.279015     -0.882554      4.262759
  H      -6.870799     -2.435403      5.561660
  H      -6.313873     -2.330393      3.902494
  H      -2.130424      3.806675      7.526638
  H      -0.824667      3.353757      6.411100
  H      -0.632392      3.090638      8.157006
  H      -2.512531      1.386538      8.099786
  H      -2.695068      1.648025      6.359484
  H      -0.156481      0.578984      7.725768
  H      -0.355076      0.827663      5.976746
  H      -2.479748     -2.775330      6.485919
  H       0.133137     -4.077470      5.998704
  H      -0.880102     -3.902881      4.556825
  H      -2.840379     -4.678449      7.613984
  H      -2.561742     -6.412313      7.572591
  H      -0.681949     -4.224015      8.577138
  H      -1.271181     -5.653285      9.421646
  H       0.825687     -6.529716      8.898508
  H       1.100885     -5.361549      7.611412
  H      -0.696036     -7.832025      7.362487
  H       0.936338     -7.698387      6.708839
  H      -0.933431     -7.237537      5.025633
  H       0.303430     -6.001615      5.119168
  N      -4.344007     -3.166759      5.402223
  N      -4.450773     -2.395953      6.488948
  H      -5.173198     -2.708190      7.154726
  H      -4.492862     -1.387544      6.295790
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.644912731864
  N      -3.078323     -3.558086      2.465082
  C      -2.626459     -4.467481      1.409403
  C      -2.598419     -5.892879      1.929944
  N      -3.800244     -6.179684      2.740389
  C      -5.042725     -6.243036      1.954670
  C      -6.220373     -5.977629      2.869987
  N      -6.007637     -4.729363      3.605769
  Mo     -4.044853     -4.314985      4.067216
  N      -2.748317     -5.565810      5.032779
  C      -3.392167     -6.870914      5.073426
  C      -3.596402     -7.357920      3.626858
  H      -4.374658     -6.842374      5.587617
  H      -2.791862     -7.617691      5.623192
  H      -4.464657     -8.029017      3.553053
  H      -2.714344     -7.917398      3.278355
  H      -7.111950     -5.932228      2.223794
  H      -6.373288     -6.848660      3.544948
  H      -5.000475     -5.450598      1.194814
  H      -5.144300     -7.214606      1.436470
  H      -1.600580     -4.234496      1.070993
  H      -3.265409     -4.391291      0.505866
  H      -1.745371     -6.009830      2.609800
  H      -2.489841     -6.616791      1.099694
  C      -2.497023      2.916595     -0.545610
  C      -3.093227      2.094425     -1.687022
  C      -4.592273      1.863759     -1.556463
  O      -4.929472      1.194542     -0.316172
  C      -4.740331     -0.165066     -0.316328
  O      -4.456653     -0.826752     -1.308028
  N      -4.937017     -0.652267      0.939483
  C      -4.565437     -2.001642      1.322682
  C      -3.194300     -2.131627      2.046821
  C      -2.052556     -1.695196      1.100973
  C      -0.760825     -1.447003      1.878072
  C      -0.904546     -0.188873      2.764276
  C      -2.382476      0.095735      3.088567
  C      -3.149935     -1.211290      3.302662
  C     -10.133345     -1.554523     11.524334
  C     -10.219239     -2.431490     10.275521
  C      -8.854052     -2.634513      9.649039
  O      -9.024993     -3.466396      8.474678
  C      -7.878569     -3.741236      7.785707
  O      -6.767923     -3.328142      8.120934
  N      -8.155453     -4.518212      6.709792
  C      -7.152907     -4.955036      5.754667
  C      -7.194619     -4.247300      4.371950
  C      -8.527784     -4.589789      3.670709
  C      -8.713097     -3.777707      2.387389
  C      -8.816169     -2.262627      2.696835
  C      -8.420962     -1.961506      4.147692
  C      -7.140096     -2.696166      4.545909
  C      -1.362970      3.066895      7.247667
  C      -1.968877      1.668457      7.133495
  C      -0.903351      0.622961      6.866416
  O      -1.558217     -0.659832      6.778322
  C      -0.769496     -1.689521      6.317339
  O       0.409209     -1.554648      5.996180
  N      -1.482970     -2.837546      6.273313
  C      -0.914377     -4.021134      5.654453
  C      -1.621651     -5.362517      5.959145
  C      -2.072136     -5.434796      7.434892
  C      -0.922739     -5.284522      8.445151
  C       0.347601     -6.062841      8.026231
  C       0.028126     -7.114858      6.963342
  C      -0.531046     -6.466300      5.690981
  H      -2.966273      3.910568     -0.481911
  H      -1.416751      3.062061     -0.686200
  H      -2.643809      2.415167      0.421847
  H      -2.592973      1.116345     -1.758468
  H      -2.925195      2.603116     -2.651092
  H      -4.975439      1.271968     -2.399124
  H      -5.137054      2.817116     -1.501593
  H      -5.068666      0.037896      1.672473
  H      -4.563770     -2.602465      0.403159
  H      -5.337271     -2.411760      1.991870
  H      -1.917917     -2.419522      0.288357
  H      -2.357363     -0.760977      0.605203
  H       0.092233     -1.339852      1.192100
  H      -0.548133     -2.327020      2.507832
  H      -0.337664     -0.327880      3.697362
  H      -0.467417      0.684298      2.254581
  H      -2.840906      0.682286      2.276407
  H      -2.458455      0.717575      3.993855
  H      -2.650775     -1.770818      4.105325
  H      -4.171804     -1.020624      3.667391
  H      -9.727641     -0.559753     11.286191
  H      -9.481358     -2.007699     12.286209
  H     -11.125345     -1.412640     11.974092
  H     -10.890755     -1.971703      9.533111
  H     -10.647916     -3.413963     10.529497
  H      -8.159466     -3.131589     10.343841
  H      -8.401225     -1.676893      9.348063
  H      -9.128174     -4.771768      6.571380
  H      -7.257863     -6.041799      5.603769
  H      -6.169075     -4.767673      6.202848
  H      -8.609158     -5.669539      3.483274
  H      -9.348252     -4.352104      4.366775
  H      -9.602792     -4.125945      1.842065
  H      -7.849915     -3.962667      1.729611
  H      -8.155389     -1.700838      2.017627
  H      -9.837457     -1.898339      2.507214
  H      -9.242138     -2.237509      4.829783
  H      -8.274099     -0.878042      4.281473
  H      -6.880378     -2.444169      5.581496
  H      -6.311534     -2.325783      3.927982
  H      -2.138741      3.820392      7.441523
  H      -0.842786      3.352140      6.320720
  H      -0.632550      3.119513      8.069103
  H      -2.507849      1.409739      8.058876
  H      -2.708143      1.641722      6.316258
  H      -0.156934      0.596454      7.677621
  H      -0.366020      0.824036      5.926815
  H      -2.482790     -2.775196      6.480244
  H       0.126983     -4.080242      5.994960
  H      -0.886772     -3.912037      4.553573
  H      -2.844286     -4.673004      7.617524
  H      -2.568409     -6.407452      7.581538
  H      -0.681530     -4.218810      8.571866
  H      -1.274587     -5.640455      9.426091
  H       0.814894     -6.533089      8.904526
  H       1.098839     -5.367244      7.617426
  H      -0.705383     -7.832804      7.369410
  H       0.926456     -7.701508      6.714507
  H      -0.943958     -7.242580      5.033071
  H       0.294078     -6.007870      5.121627
  N      -4.349843     -3.164635      5.403752
  N      -4.454779     -2.395404      6.491813
  H      -5.182027     -2.706080      7.153843
  H      -4.499940     -1.386803      6.295917
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.644961137483
  N      -3.067225     -3.561259      2.470807
  C      -2.617224     -4.471153      1.414693
  C      -2.590122     -5.896826      1.934349
  N      -3.792308     -6.183096      2.744331
  C      -5.035182     -6.244504      1.958125
  C      -6.213125     -5.976549      2.873079
  N      -5.997987     -4.727428      3.607918
  Mo     -4.035421     -4.318109      4.072276
  N      -2.746150     -5.573820      5.042229
  C      -3.392388     -6.878055      5.077374
  C      -3.590003     -7.362570      3.629513
  H      -4.377564     -6.848412      5.586144
  H      -2.796452     -7.627074      5.628857
  H      -4.456516     -8.035440      3.550756
  H      -2.705175     -7.918762      3.283099
  H      -7.104984     -5.930298      2.227502
  H      -6.367383     -6.847036      3.548173
  H      -4.990788     -5.451829      1.198477
  H      -5.138341     -7.215882      1.439962
  H      -1.591509     -4.238762      1.076156
  H      -3.256639     -4.394425      0.511560
  H      -1.736521     -6.014343      2.613536
  H      -2.482591     -6.620371      1.103772
  C      -2.539765      2.946174     -0.528183
  C      -3.125878      2.118775     -1.670982
  C      -4.621519      1.867682     -1.539206
  O      -4.946312      1.189185     -0.300730
  C      -4.741279     -0.167963     -0.306819
  O      -4.456403     -0.823214     -1.302454
  N      -4.933822     -0.662013      0.946837
  C      -4.557511     -2.011113      1.324704
  C      -3.187109     -2.135279      2.050346
  C      -2.047385     -1.694864      1.103525
  C      -0.757007     -1.439166      1.879705
  C      -0.906060     -0.178970      2.761647
  C      -2.384993      0.097385      3.088329
  C      -3.147463     -1.211951      3.303773
  C     -10.151151     -1.566275     11.530624
  C     -10.234076     -2.431823     10.273773
  C      -8.867307     -2.627567      9.648379
  O      -9.034270     -3.450384      8.467528
  C      -7.886099     -3.716643      7.779204
  O      -6.777843     -3.300270      8.119898
  N      -8.155625     -4.496369      6.703782
  C      -7.146365     -4.935840      5.757261
  C      -7.184360     -4.237246      4.370450
  C      -8.519596     -4.578230      3.671464
  C      -8.704292     -3.773437      2.383306
  C      -8.795823     -2.255279      2.681836
  C      -8.398353     -1.945482      4.130170
  C      -7.122625     -2.685526      4.535533
  C      -1.363023      3.060874      7.206064
  C      -1.965226      1.660524      7.099016
  C      -0.898154      0.614292      6.839370
  O      -1.552296     -0.668425      6.753572
  C      -0.759461     -1.702489      6.310360
  O       0.423891     -1.572308      6.006312
  N      -1.474848     -2.849422      6.262933
  C      -0.903933     -4.038556      5.658376
  C      -1.617856     -5.374827      5.967371
  C      -2.070437     -5.440057      7.442820
  C      -0.921302     -5.292762      8.453491
  C       0.341759     -6.087363      8.042791
  C       0.016514     -7.136773      6.979176
  C      -0.533244     -6.486255      5.704003
  H      -3.023400      3.933013     -0.461066
  H      -1.461979      3.107892     -0.670184
  H      -2.677518      2.440190      0.438280
  H      -2.612356      1.147807     -1.745527
  H      -2.966238      2.632320     -2.633929
  H      -4.998238      1.274072     -2.383476
  H      -5.178741      2.813519     -1.479650
  H      -5.072346      0.023785      1.682594
  H      -4.549728     -2.607585      0.402365
  H      -5.328561     -2.428728      1.990340
  H      -1.909470     -2.419751      0.292172
  H      -2.357629     -0.763277      0.605818
  H       0.096222     -1.330749      1.194087
  H      -0.541537     -2.316575      2.511937
  H      -0.334280     -0.309911      3.692932
  H      -0.477432      0.695086      2.246099
  H      -2.846727      0.681556      2.276158
  H      -2.463033      0.719082      3.993539
  H      -2.648604     -1.768536      4.108305
  H      -4.170889     -1.022454      3.665823
  H      -9.745887     -0.569003     11.302442
  H      -9.500270     -2.025828     12.289599
  H     -11.144200     -1.429453     11.979637
  H     -10.904532     -1.965953      9.534208
  H     -10.662390     -3.416917     10.517982
  H      -8.173801     -3.129148     10.341083
  H      -8.415366     -1.666713      9.356264
  H      -9.126416     -4.756104      6.563285
  H      -7.247363     -6.024015      5.612626
  H      -6.165607     -4.742983      6.209395
  H      -8.605481     -5.658906      3.491429
  H      -9.338149     -4.331833      4.366739
  H      -9.598775     -4.119238      1.844412
  H      -7.845279     -3.969531      1.723369
  H      -8.132235     -1.702473      1.997936
  H      -9.814942     -1.885813      2.490561
  H      -9.221480     -2.210613      4.814189
  H      -8.244205     -0.861978      4.254824
  H      -6.865690     -2.428360      5.570784
  H      -6.289814     -2.322972      3.918203
  H      -2.140998      3.813167      7.395308
  H      -0.842929      3.342129      6.277862
  H      -0.633423      3.119183      8.027799
  H      -2.504602      1.405644      8.025264
  H      -2.703342      1.627001      6.280966
  H      -0.154081      0.591306      7.652663
  H      -0.358515      0.813036      5.900452
  H      -2.475224     -2.783434      6.459615
  H       0.134352     -4.097884      6.008524
  H      -0.866035     -3.938118      4.557159
  H      -2.838519     -4.673157      7.621762
  H      -2.572385     -6.409315      7.592661
  H      -0.669824     -4.228433      8.571529
  H      -1.278179     -5.636666      9.436865
  H       0.797546     -6.563093      8.924183
  H       1.104416     -5.401498      7.638657
  H      -0.724383     -7.848516      7.383116
  H       0.910963     -7.730796      6.733928
  H      -0.948455     -7.261499      5.046292
  H       0.296533     -6.034086      5.136589
  N      -4.338534     -3.165714      5.408164
  N      -4.445053     -2.392947      6.492480
  H      -5.174697     -2.695774      7.155903
  H      -4.482996     -1.384639      6.293026
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.644994939441
  N      -3.071842     -3.564995      2.467161
  C      -2.621960     -4.476204      1.412142
  C      -2.591662     -5.901028      1.934134
  N      -3.791624     -6.188517      2.746802
  C      -5.036180     -6.253432      1.963041
  C      -6.212229     -5.984377      2.880159
  N      -5.996896     -4.731627      3.608612
  Mo     -4.034779     -4.320775      4.072497
  N      -2.744967     -5.574339      5.044844
  C      -3.390110     -6.879276      5.080846
  C      -3.585260     -7.366271      3.633552
  H      -4.376200     -6.849325      5.587684
  H      -2.794539     -7.626806      5.634693
  H      -4.449010     -8.042729      3.554909
  H      -2.697730     -7.918876      3.288327
  H      -7.106845     -5.942646      2.238048
  H      -6.362093     -6.852327      3.559480
  H      -4.994078     -5.462360      1.201619
  H      -5.139293     -7.226165      1.447535
  H      -1.596948     -4.242737      1.072188
  H      -3.262534     -4.402367      0.509699
  H      -1.736301     -6.015766      2.611584
  H      -2.484470     -6.625626      1.104457
  C      -2.544125      2.953892     -0.505053
  C      -3.129547      2.131906     -1.652079
  C      -4.625574      1.881356     -1.522933
  O      -4.951650      1.195678     -0.288769
  C      -4.749339     -0.161827     -0.303260
  O      -4.461387     -0.810936     -1.302050
  N      -4.937119     -0.662010      0.948569
  C      -4.561134     -2.012770      1.319653
  C      -3.190752     -2.139197      2.045584
  C      -2.050164     -1.701174      1.098253
  C      -0.759055     -1.449278      1.873759
  C      -0.904265     -0.187643      2.753794
  C      -2.382263      0.090811      3.083705
  C      -3.148929     -1.215964      3.298669
  C     -10.149126     -1.556996     11.530501
  C     -10.232134     -2.420751     10.272427
  C      -8.865027     -2.616478      9.647726
  O      -9.031403     -3.439408      8.466865
  C      -7.883728     -3.705583      7.777893
  O      -6.775336     -3.286999      8.116609
  N      -8.153624     -4.487158      6.703972
  C      -7.144217     -4.930106      5.759275
  C      -7.182196     -4.237339      4.369622
  C      -8.517394     -4.580540      3.671750
  C      -8.700284     -3.784981      2.377595
  C      -8.783923     -2.263926      2.663553
  C      -8.390535     -1.944147      4.110708
  C      -7.119157     -2.684947      4.528459
  C      -1.372866      3.059717      7.208577
  C      -1.972246      1.657790      7.108017
  C      -0.905742      0.614420      6.834486
  O      -1.558116     -0.669035      6.748867
  C      -0.762892     -1.701465      6.306519
  O       0.420232     -1.568497      6.003305
  N      -1.475382     -2.850311      6.258036
  C      -0.900903     -4.039576      5.657613
  C      -1.614752     -5.375221      5.967504
  C      -2.065895     -5.439125      7.443310
  C      -0.915348     -5.290495      8.451801
  C       0.343898     -6.093331      8.044444
  C       0.016653     -7.139543      6.978290
  C      -0.530232     -6.486508      5.703379
  H      -3.028304      3.940148     -0.433409
  H      -1.466385      3.116923     -0.645979
  H      -2.681852      2.443361      0.458972
  H      -2.616564      1.160962     -1.730528
  H      -2.968634      2.649820     -2.612495
  H      -5.002277      1.293156     -2.370991
  H      -5.181784      2.827415     -1.458096
  H      -5.077032      0.019891      1.687655
  H      -4.551874     -2.603790      0.393805
  H      -5.332760     -2.434569      1.982138
  H      -1.914337     -2.426860      0.287235
  H      -2.358793     -0.769341      0.600055
  H       0.095170     -1.344725      1.188770
  H      -0.547334     -2.326962      2.506927
  H      -0.328789     -0.317015      3.682736
  H      -0.477304      0.685015      2.234453
  H      -2.843323      0.677295      2.272949
  H      -2.457782      0.711351      3.989903
  H      -2.653319     -1.774426      4.103823
  H      -4.172061     -1.022082      3.659954
  H      -9.742890     -0.559746     11.303994
  H      -9.499097     -2.018179     12.289197
  H     -11.142361     -1.419995     11.979073
  H     -10.901844     -1.953383      9.533130
  H     -10.661319     -3.405843     10.515061
  H      -8.172136     -3.118164     10.341000
  H      -8.412930     -1.655569      9.356121
  H      -9.123923     -4.749929      6.566056
  H      -7.245042     -6.018961      5.619059
  H      -6.163894     -4.735515      6.211035
  H      -8.604973     -5.662483      3.499719
  H      -9.335404     -4.326591      4.364888
  H      -9.597614     -4.130796      1.843566
  H      -7.843650     -3.990761      1.717483
  H      -8.115410     -1.719837      1.977489
  H      -9.800473     -1.890705      2.465944
  H      -9.217468     -2.200809      4.793507
  H      -8.232975     -0.860218      4.226916
  H      -6.871656     -2.423464      5.565020
  H      -6.280171     -2.326030      3.917226
  H      -2.150765      3.809227      7.408714
  H      -0.865823      3.343275      6.273896
  H      -0.632857      3.119252      8.020858
  H      -2.499288      1.400649      8.040765
  H      -2.720270      1.622657      6.299114
  H      -0.154241      0.589481      7.640754
  H      -0.375304      0.818860      5.891434
  H      -2.475331     -2.788227      6.457453
  H       0.136360     -4.097235      6.011399
  H      -0.858952     -3.941485      4.556277
  H      -2.833574     -4.671800      7.622277
  H      -2.567725     -6.408163      7.595108
  H      -0.659273     -4.226415      8.562223
  H      -1.272723     -5.625836      9.437921
  H       0.792797     -6.574041      8.926670
  H       1.113024     -5.412020      7.644864
  H      -0.726250     -7.850520      7.379891
  H       0.910167     -7.734995      6.733007
  H      -0.944345     -7.260841      5.043825
  H       0.300497     -6.033580      5.138031
  N      -4.339774     -3.165873      5.405632
  N      -4.447914     -2.389299      6.487023
  H      -5.177488     -2.689426      7.151660
  H      -4.488088     -1.382397      6.283273
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645019340647
  N      -3.069506     -3.567897      2.469576
  C      -2.620391     -4.478794      1.414036
  C      -2.588893     -5.903744      1.935608
  N      -3.787150     -6.191970      2.750133
  C      -5.033186     -6.256008      1.968581
  C      -6.206628     -5.985116      2.888188
  N      -5.989592     -4.729642      3.610913
  Mo     -4.027001     -4.324272      4.077958
  N      -2.736833     -5.579966      5.047806
  C      -3.384499     -6.883949      5.083125
  C      -3.578912     -7.370316      3.635730
  H      -4.371412     -6.851953      5.588292
  H      -2.791349     -7.632588      5.638097
  H      -4.441357     -8.048354      3.556182
  H      -2.689895     -7.920543      3.290465
  H      -7.103946     -5.946151      2.249695
  H      -6.353281     -6.850701      3.571392
  H      -4.991622     -5.465241      1.206946
  H      -5.138300     -7.228961      1.453975
  H      -1.595695     -4.244557      1.073282
  H      -3.261943     -4.405292      0.512285
  H      -1.732321     -6.018373      2.611461
  H      -2.482965     -6.628087      1.105487
  C      -2.583514      2.979812     -0.505706
  C      -3.167127      2.152025     -1.649474
  C      -4.660013      1.886635     -1.512025
  O      -4.972596      1.195117     -0.277555
  C      -4.759283     -0.160716     -0.297144
  O      -4.474565     -0.804745     -1.300156
  N      -4.939586     -0.666769      0.953297
  C      -4.560351     -2.018107      1.318067
  C      -3.190867     -2.142987      2.047001
  C      -2.049069     -1.705089      1.100611
  C      -0.760056     -1.451854      1.878696
  C      -0.907078     -0.186064      2.751980
  C      -2.385399      0.087662      3.086053
  C      -3.149951     -1.220425      3.300393
  C     -10.157053     -1.543020     11.523389
  C     -10.238414     -2.404273     10.263416
  C      -8.869194     -2.604892      9.644807
  O      -9.033205     -3.426596      8.462744
  C      -7.884506     -3.695999      7.777206
  O      -6.775825     -3.279784      8.118419
  N      -8.153996     -4.473989      6.700552
  C      -7.142946     -4.921146      5.759393
  C      -7.174773     -4.230339      4.368707
  C      -8.507607     -4.571859      3.666359
  C      -8.679579     -3.786850      2.364269
  C      -8.747783     -2.262229      2.634724
  C      -8.371769     -1.933936      4.084307
  C      -7.109911     -2.677598      4.525713
  C      -1.371950      3.052968      7.207215
  C      -1.967553      1.648573      7.122167
  C      -0.904146      0.609919      6.819523
  O      -1.554272     -0.675093      6.742464
  C      -0.758579     -1.706276      6.298456
  O       0.422109     -1.570247      5.987175
  N      -1.467124     -2.857933      6.257117
  C      -0.889320     -4.049436      5.664502
  C      -1.607768     -5.383109      5.972180
  C      -2.061886     -5.446039      7.447094
  C      -0.912338     -5.299272      8.456463
  C       0.340253     -6.117514      8.057748
  C       0.010785     -7.156696      6.985366
  C      -0.524288     -6.495619      5.709874
  H      -3.078443      3.960443     -0.430290
  H      -1.508647      3.155274     -0.653508
  H      -2.709094      2.467265      0.458775
  H      -2.645104      1.186173     -1.730853
  H      -3.016462      2.671560     -2.610676
  H      -5.036015      1.296634     -2.359148
  H      -5.224760      2.827233     -1.441993
  H      -5.083654      0.010996      1.695316
  H      -4.545766     -2.603028      0.388348
  H      -5.332627     -2.447136      1.975109
  H      -1.911428     -2.432572      0.291306
  H      -2.357833     -0.774742      0.599885
  H       0.097378     -1.352051      1.197030
  H      -0.552744     -2.327052      2.516984
  H      -0.325807     -0.307461      3.678351
  H      -0.487181      0.685468      2.225011
  H      -2.849290      0.674655      2.277619
  H      -2.460815      0.705947      3.993768
  H      -2.654180     -1.778897      4.105444
  H      -4.173052     -1.027171      3.662389
  H      -9.744997     -0.547355     11.300491
  H      -9.512760     -2.008636     12.284247
  H     -11.151703     -1.402012     11.967602
  H     -10.902607     -1.932512      9.521940
  H     -10.673200     -3.387797     10.502326
  H      -8.181518     -3.109665     10.341049
  H      -8.412192     -1.645512      9.356023
  H      -9.124144     -4.736750      6.561826
  H      -7.246049     -6.010059      5.620882
  H      -6.163759     -4.728827      6.214156
  H      -8.599675     -5.654818      3.502799
  H      -9.327315     -4.306891      4.353324
  H      -9.580032     -4.128847      1.833105
  H      -7.824427     -4.008004      1.707239
  H      -8.063127     -1.732104      1.953694
  H      -9.756698     -1.878386      2.419051
  H      -9.209336     -2.181368      4.757664
  H      -8.209991     -0.849994      4.194391
  H      -6.882807     -2.414323      5.566443
  H      -6.258519     -2.321733      3.930418
  H      -2.147618      3.798347      7.430166
  H      -0.892862      3.339899      6.258931
  H      -0.609600      3.115020      7.998390
  H      -2.467994      1.388239      8.068628
  H      -2.736847      1.609903      6.333649
  H      -0.134128      0.583897      7.607966
  H      -0.396607      0.821480      5.865343
  H      -2.466067     -2.799869      6.464196
  H       0.145103     -4.108632      6.026942
  H      -0.837488     -3.954442      4.563209
  H      -2.828158     -4.677106      7.624838
  H      -2.565891     -6.414008      7.598377
  H      -0.646831     -4.236485      8.556936
  H      -1.274476     -5.621325      9.445248
  H       0.774412     -6.607742      8.942116
  H       1.122138     -5.444982      7.668172
  H      -0.739228     -7.864276      7.379455
  H       0.901764     -7.757180      6.742881
  H      -0.935059     -7.265506      5.043001
  H       0.311830     -6.041667      5.153372
  N      -4.332514     -3.172087      5.413137
  N      -4.441808     -2.395273      6.494563
  H      -5.174137     -2.693151      7.156620
  H      -4.481025     -1.389161      6.290122
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645043540449
  N      -3.067324     -3.566688      2.472897
  C      -2.619960     -4.476925      1.415767
  C      -2.586430     -5.902275      1.936055
  N      -3.783633     -6.192974      2.751053
  C      -5.030326     -6.256791      1.970804
  C      -6.202381     -5.984930      2.891687
  N      -5.984190     -4.728559      3.612223
  Mo     -4.021722     -4.326027      4.081345
  N      -2.729103     -5.582599      5.046882
  C      -3.378179     -6.885899      5.082602
  C      -3.573492     -7.371859      3.635334
  H      -4.365200     -6.852863      5.587727
  H      -2.786094     -7.635007      5.638111
  H      -4.435721     -8.050216      3.556343
  H      -2.684279     -7.921101      3.288980
  H      -7.101006     -5.946763      2.255206
  H      -6.347630     -6.849641      3.576469
  H      -4.989096     -5.466696      1.208556
  H      -5.136560     -7.230124      1.457129
  H      -1.596168     -4.241761      1.072881
  H      -3.263607     -4.403254      0.515481
  H      -1.729362     -6.016702      2.611284
  H      -2.480074     -6.625589      1.104977
  C      -2.592826      2.977624     -0.485932
  C      -3.179209      2.155296     -1.632179
  C      -4.672446      1.892349     -1.493720
  O      -4.984392      1.196990     -0.261355
  C      -4.773300     -0.159182     -0.286023
  O      -4.487839     -0.799709     -1.291086
  N      -4.946533     -0.668348      0.963940
  C      -4.564101     -2.019804      1.324453
  C      -3.192879     -2.142224      2.050367
  C      -2.054545     -1.702282      1.100654
  C      -0.764043     -1.448995      1.876246
  C      -0.909091     -0.182127      2.747946
  C      -2.386417      0.089223      3.089287
  C      -3.149922     -1.219646      3.303915
  C     -10.171215     -1.542301     11.517212
  C     -10.248746     -2.403231     10.256717
  C      -8.877387     -2.603917      9.642692
  O      -9.037189     -3.425635      8.460204
  C      -7.886981     -3.693476      7.777085
  O      -6.779488     -3.276321      8.120744
  N      -8.153296     -4.471011      6.699243
  C      -7.139896     -4.917842      5.760263
  C      -7.168926     -4.226501      4.369831
  C      -8.502057     -4.564624      3.666490
  C      -8.670441     -3.784084      2.361128
  C      -8.723116     -2.257312      2.623131
  C      -8.355993     -1.926068      4.073998
  C      -7.100924     -2.673899      4.527812
  C      -1.375484      3.053430      7.180761
  C      -1.966393      1.646270      7.110603
  C      -0.904816      0.612454      6.784903
  O      -1.550904     -0.675246      6.721175
  C      -0.754327     -1.706597      6.279129
  O       0.424074     -1.568891      5.959552
  N      -1.458572     -2.861115      6.250983
  C      -0.878839     -4.055798      5.666604
  C      -1.602402     -5.386740      5.974005
  C      -2.061017     -5.446361      7.447941
  C      -0.913644     -5.302401      8.459810
  C       0.333233     -6.133805      8.069499
  C       0.001593     -7.169033      6.993851
  C      -0.520858     -6.502119      5.716312
  H      -3.086948      3.958254     -0.405344
  H      -1.518085      3.152978     -0.634743
  H      -2.717244      2.460801      0.476449
  H      -2.659427      1.188540     -1.717368
  H      -3.028133      2.677660     -2.591762
  H      -5.050831      1.306273     -2.342490
  H      -5.235223      2.833811     -1.419318
  H      -5.090576      0.007195      1.707976
  H      -4.549388     -2.602122      0.393057
  H      -5.334168     -2.452597      1.981467
  H      -1.918734     -2.429067      0.290322
  H      -2.365739     -0.771739      0.601708
  H       0.093001     -1.351410      1.193788
  H      -0.557714     -2.323354      2.516104
  H      -0.322353     -0.301379      3.671167
  H      -0.493683      0.689551      2.217676
  H      -2.854600      0.678302      2.284822
  H      -2.458064      0.704280      3.999552
  H      -2.653598     -1.778586      4.108174
  H      -4.172225     -1.025832      3.667851
  H      -9.757576     -0.546934     11.295929
  H      -9.529989     -2.008558     12.280263
  H     -11.167325     -1.400545     11.957914
  H     -10.910240     -1.930873      9.513213
  H     -10.684718     -3.386674     10.493737
  H      -8.192034     -3.108468     10.341404
  H      -8.419672     -1.644474      9.355417
  H      -9.122477     -4.737286      6.560305
  H      -7.242167     -6.006759      5.621610
  H      -6.161580     -4.725339      6.216979
  H      -8.598004     -5.647697      3.506089
  H      -9.321290     -4.294139      4.351883
  H      -9.576569     -4.120647      1.836087
  H      -7.820604     -4.016512      1.701247
  H      -8.026342     -1.738161      1.945965
  H      -9.725370     -1.862520      2.396401
  H      -9.199645     -2.167045      4.742088
  H      -8.189487     -0.842531      4.181357
  H      -6.885391     -2.411287      5.571222
  H      -6.241856     -2.320583      3.942485
  H      -2.149118      3.795055      7.422531
  H      -0.920994      3.342344      6.221051
  H      -0.594325      3.119024      7.953079
  H      -2.443879      1.384088      8.068321
  H      -2.752952      1.602691      6.339580
  H      -0.118022      0.589938      7.556653
  H      -0.419294      0.827459      5.820026
  H      -2.456459     -2.805649      6.464897
  H       0.153139     -4.116603      6.036124
  H      -0.819279     -3.965039      4.565308
  H      -2.825002     -4.674485      7.622595
  H      -2.568964     -6.412319      7.598700
  H      -0.639879     -4.241031      8.552986
  H      -1.280817     -5.613890      9.450083
  H       0.755708     -6.629855      8.956283
  H       1.124939     -5.469237      7.686082
  H      -0.756029     -7.871586      7.382053
  H       0.889701     -7.775541      6.755728
  H      -0.928908     -7.268125      5.043240
  H       0.321533     -6.049299      5.168395
  N      -4.325986     -3.176684      5.419630
  N      -4.433777     -2.401397      6.502110
  H      -5.166729     -2.697891      7.163948
  H      -4.467686     -1.394674      6.300319
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645069597523
  N      -3.062807     -3.566397      2.478005
  C      -2.620494     -4.474169      1.416106
  C      -2.581120     -5.900293      1.933341
  N      -3.774654     -6.196821      2.751676
  C      -5.023959     -6.262232      1.976281
  C      -6.192415     -5.990377      2.901076
  N      -5.972993     -4.732026      3.616876
  Mo     -4.010528     -4.331650      4.087073
  N      -2.712496     -5.588386      5.045421
  C      -3.361788     -6.891288      5.080422
  C      -3.558028     -7.376443      3.633191
  H      -4.349248     -6.857983      5.585198
  H      -2.771007     -7.640726      5.637028
  H      -4.418207     -8.057514      3.555318
  H      -2.667435     -7.921776      3.284370
  H      -7.093996     -5.955298      2.268925
  H      -6.333086     -6.853503      3.589033
  H      -4.986243     -5.473719      1.212401
  H      -5.131722     -7.236600      1.464754
  H      -1.599429     -4.236416      1.066982
  H      -3.270062     -4.399864      0.520099
  H      -1.721895     -6.013635      2.605987
  H      -2.474534     -6.621493      1.100295
  C      -2.623402      2.981390     -0.479791
  C      -3.224961      2.162748     -1.620780
  C      -4.716259      1.899720     -1.462973
  O      -5.011821      1.201911     -0.228083
  C      -4.800382     -0.154260     -0.258291
  O      -4.526324     -0.792260     -1.268191
  N      -4.956560     -0.666354      0.992329
  C      -4.571334     -2.019057      1.344661
  C      -3.194729     -2.141351      2.059362
  C      -2.065468     -1.696545      1.100940
  C      -0.768306     -1.449983      1.867677
  C      -0.903169     -0.185286      2.743223
  C      -2.376581      0.086138      3.102692
  C      -3.142623     -1.222135      3.315526
  C     -10.204290     -1.510101     11.483997
  C     -10.272335     -2.379708     10.228838
  C      -8.895717     -2.587212      9.628706
  O      -9.046130     -3.416110      8.450317
  C      -7.892066     -3.685599      7.774983
  O      -6.786768     -3.266906      8.122912
  N      -8.152528     -4.464501      6.696446
  C      -7.134882     -4.914007      5.763231
  C      -7.156843     -4.223417      4.372412
  C      -8.490766     -4.554088      3.667019
  C      -8.653219     -3.780977      2.356089
  C      -8.672348     -2.250511      2.602147
  C      -8.320504     -1.913391      4.054934
  C      -7.079347     -2.671129      4.530252
  C      -1.386779      3.046239      7.178749
  C      -1.965421      1.633149      7.129876
  C      -0.912037      0.614765      6.734683
  O      -1.547421     -0.679095      6.694285
  C      -0.748813     -1.707806      6.249494
  O       0.423490     -1.563770      5.909849
  N      -1.442967     -2.868307      6.244348
  C      -0.858228     -4.066302      5.671643
  C      -1.588540     -5.394479      5.976093
  C      -2.051784     -5.452077      7.449237
  C      -0.905845     -5.314298      8.462895
  C       0.330306     -6.167164      8.082966
  C      -0.006618     -7.193328      6.999919
  C      -0.509097     -6.512723      5.721839
  H      -3.118134      3.960720     -0.387852
  H      -1.551196      3.159357     -0.642965
  H      -2.733438      2.459858      0.481833
  H      -2.707184      1.195703     -1.714961
  H      -3.085434      2.686897     -2.581081
  H      -5.106026      1.315638     -2.307947
  H      -5.277905      2.841094     -1.378923
  H      -5.096134      0.006369      1.739744
  H      -4.562356     -2.597575      0.410826
  H      -5.336070     -2.455587      2.005212
  H      -1.938518     -2.418375      0.284740
  H      -2.380457     -0.762116      0.611562
  H       0.085273     -1.355319      1.180541
  H      -0.563186     -2.326004      2.505702
  H      -0.305971     -0.308648      3.658983
  H      -0.492750      0.687842      2.211468
  H      -2.852903      0.683576      2.309142
  H      -2.436233      0.692098      4.020055
  H      -2.646156     -1.785783      4.116314
  H      -4.162204     -1.024612      3.684977
  H      -9.785408     -0.517661     11.259433
  H      -9.571824     -1.972819     12.256453
  H     -11.204079     -1.361996     11.914140
  H     -10.925842     -1.910746      9.476180
  H     -10.712747     -3.360545     10.468351
  H      -8.217598     -3.088095     10.337092
  H      -8.434066     -1.630342      9.339345
  H      -9.120202     -4.736058      6.556921
  H      -7.236956     -6.003013      5.626113
  H      -6.158085     -4.721715      6.223862
  H      -8.594750     -5.637178      3.511592
  H      -9.308940     -4.274149      4.349786
  H      -9.571533     -4.104780      1.844117
  H      -7.815815     -4.036339      1.689194
  H      -7.951229     -1.755065      1.932668
  H      -9.659963     -1.832462      2.353955
  H      -9.175088     -2.140555      4.713831
  H      -8.143095     -0.830988      4.156978
  H      -6.880796     -2.408910      5.577314
  H      -6.207255     -2.325712      3.960184
  H      -2.152520      3.776432      7.474533
  H      -0.994051      3.349872      6.196603
  H      -0.561161      3.113010      7.903232
  H      -2.384117      1.356342      8.110601
  H      -2.793960      1.585975      6.404421
  H      -0.082745      0.594456      7.460385
  H      -0.485394      0.845804      5.745845
  H      -2.438092     -2.819526      6.473585
  H       0.169592     -4.129518      6.052922
  H      -0.785882     -3.980391      4.570781
  H      -2.812143     -4.676244      7.622048
  H      -2.565428     -6.415295      7.597799
  H      -0.617686     -4.255726      8.544125
  H      -1.278811     -5.608679      9.456117
  H       0.734497     -6.674561      8.971854
  H       1.137400     -5.515362      7.709734
  H      -0.776687     -7.887868      7.377393
  H       0.875879     -7.809790      6.766419
  H      -0.911900     -7.269700      5.035425
  H       0.343365     -6.059258      5.190267
  N      -4.315193     -3.187094      5.430171
  N      -4.421917     -2.413265      6.513059
  H      -5.154950     -2.709614      7.174997
  H      -4.450511     -1.405650      6.314873
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645099381968
  N      -3.055947     -3.563236      2.480475
  C      -2.614452     -4.469948      1.417331
  C      -2.575908     -5.896549      1.932719
  N      -3.770625     -6.193117      2.749602
  C      -5.019658     -6.256247      1.973708
  C      -6.188323     -5.983867      2.898271
  N      -5.967897     -4.726644      3.615816
  Mo     -4.004994     -4.329759      4.088104
  N      -2.707286     -5.589390      5.043342
  C      -3.358776     -6.891284      5.076896
  C      -3.555802     -7.374282      3.629295
  H      -4.346274     -6.857028      5.581838
  H      -2.769393     -7.642438      5.632683
  H      -4.417170     -8.053783      3.550847
  H      -2.666350     -7.920829      3.279555
  H      -7.089301     -5.947209      2.265294
  H      -6.330377     -6.847733      3.584974
  H      -4.981044     -5.467285      1.210288
  H      -5.128266     -7.230111      1.461310
  H      -1.593604     -4.232276      1.067461
  H      -3.264659     -4.394158      0.521893
  H      -1.717533     -6.011127      2.606284
  H      -2.468626     -6.616713      1.098893
  C      -2.651787      2.976149     -0.494670
  C      -3.248019      2.152366     -1.634798
  C      -4.737767      1.881001     -1.477460
  O      -5.030221      1.185660     -0.240509
  C      -4.809118     -0.169091     -0.265503
  O      -4.529858     -0.808944     -1.272825
  N      -4.964710     -0.677908      0.986466
  C      -4.571733     -2.027320      1.343312
  C      -3.195435     -2.139711      2.059564
  C      -2.068302     -1.689800      1.101413
  C      -0.773470     -1.433988      1.869489
  C      -0.916984     -0.168885      2.742952
  C      -2.392476      0.095360      3.099257
  C      -3.151136     -1.217071      3.313675
  C     -10.204588     -1.505917     11.476356
  C     -10.272473     -2.377198     10.222386
  C      -8.895514     -2.588932      9.624606
  O      -9.046472     -3.417829      8.446406
  C      -7.891716     -3.687662      7.772114
  O      -6.786370     -3.272481      8.123160
  N      -8.151695     -4.464984      6.692272
  C      -7.133508     -4.914033      5.759634
  C      -7.152023     -4.218692      4.371028
  C      -8.485607     -4.544938      3.662915
  C      -8.645303     -3.769578      2.352832
  C      -8.652595     -2.238868      2.599094
  C      -8.308647     -1.905117      4.054428
  C      -7.072142     -2.667246      4.534469
  C      -1.364594      3.040669      7.204380
  C      -1.949032      1.630197      7.146399
  C      -0.899830      0.610704      6.743381
  O      -1.539765     -0.680723      6.696527
  C      -0.742227     -1.711226      6.253722
  O       0.431178     -1.569343      5.916773
  N      -1.438121     -2.870519      6.248622
  C      -0.852991     -4.069986      5.679046
  C      -1.587291     -5.397164      5.979063
  C      -2.056218     -5.455579      7.450638
  C      -0.913760     -5.321965      8.468763
  C       0.321666     -6.177628      8.093007
  C      -0.013805     -7.201819      7.007524
  C      -0.508234     -6.517090      5.728533
  H      -3.152287      3.952671     -0.404115
  H      -1.580568      3.160138     -0.657604
  H      -2.759221      2.455059      0.467570
  H      -2.724666      1.188138     -1.727105
  H      -3.110935      2.675616     -2.595935
  H      -5.123183      1.291801     -2.320891
  H      -5.305271      2.819190     -1.397028
  H      -5.109187     -0.003743      1.731639
  H      -4.558779     -2.609051      0.411586
  H      -5.334559     -2.466069      2.004512
  H      -1.936314     -2.411678      0.286073
  H      -2.388486     -0.757577      0.611145
  H       0.080339     -1.335392      1.183211
  H      -0.563982     -2.307380      2.509596
  H      -0.321453     -0.288584      3.660464
  H      -0.509545      0.705692      2.211273
  H      -2.871186      0.688426      2.303660
  H      -2.457179      0.702956      4.015261
  H      -2.653252     -1.775814      4.117088
  H      -4.172705     -1.024712      3.680147
  H      -9.782872     -0.514852     11.250965
  H      -9.574609     -1.968990     12.250641
  H     -11.204742     -1.354668     11.904520
  H     -10.923619     -1.907788      9.467963
  H     -10.715587     -3.356663     10.462578
  H      -8.219743     -3.091192     10.334262
  H      -8.430678     -1.633534      9.335223
  H      -9.119584     -4.734722      6.550750
  H      -7.237540     -6.002337      5.618876
  H      -6.156848     -4.724886      6.222099
  H      -8.592180     -5.627533      3.505121
  H      -9.304143     -4.265094      4.345228
  H      -9.567189     -4.086738      1.843030
  H      -7.811927     -4.030710      1.683207
  H      -7.920892     -1.750571      1.935794
  H      -9.633929     -1.811231      2.342711
  H      -9.167638     -2.130680      4.708171
  H      -8.128493     -0.823424      4.159537
  H      -6.877281     -2.409026      5.583322
  H      -6.196471     -2.322160      3.969933
  H      -2.126893      3.772345      7.505403
  H      -0.971053      3.349133      6.224070
  H      -0.538325      3.099429      7.928819
  H      -2.368221      1.348456      8.125433
  H      -2.778380      1.591745      6.421278
  H      -0.069054      0.583175      7.467023
  H      -0.474457      0.845737      5.754973
  H      -2.433174     -2.820794      6.476744
  H       0.172437     -4.136096      6.066192
  H      -0.773906     -3.983640      4.578800
  H      -2.815533     -4.678303      7.621884
  H      -2.572889     -6.417674      7.595843
  H      -0.623051     -4.264197      8.551666
  H      -1.291054     -5.615883      9.460443
  H       0.721427     -6.686545      8.983021
  H       1.131422     -5.527372      7.722842
  H      -0.787784     -7.894249      7.380891
  H       0.867576     -7.820963      6.777090
  H      -0.908803     -7.270884      5.037407
  H       0.348526     -6.064205      5.203419
  N      -4.308158     -3.188340      5.434188
  N      -4.413178     -2.417171      6.518962
  H      -5.149314     -2.712637      7.177946
  H      -4.437061     -1.408246      6.324255
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645140697095
  N      -3.046601     -3.560668      2.486925
  C      -2.606683     -4.464473      1.420672
  C      -2.567673     -5.892317      1.932109
  N      -3.762940     -6.191028      2.747998
  C      -5.012598     -6.252305      1.972874
  C      -6.180476     -5.979800      2.898946
  N      -5.958275     -4.723368      3.617636
  Mo     -3.994931     -4.331446      4.092947
  N      -2.694956     -5.595295      5.040913
  C      -3.349883     -6.895739      5.072477
  C      -3.548543     -7.374811      3.624283
  H      -4.337173     -6.860024      5.578132
  H      -2.762173     -7.649484      5.626417
  H      -4.410784     -8.053138      3.545258
  H      -2.660349     -7.921808      3.272134
  H      -7.081747     -5.942403      2.266411
  H      -6.322202     -6.844378      3.584620
  H      -4.974637     -5.462831      1.209865
  H      -5.122003     -7.225628      1.459568
  H      -1.586574     -4.225942      1.069089
  H      -3.258539     -4.386083      0.526767
  H      -1.709843     -6.008252      2.606195
  H      -2.459363     -6.610088      1.096472
  C      -2.702951      2.983381     -0.498803
  C      -3.298404      2.156328     -1.637034
  C      -4.784409      1.870437     -1.471449
  O      -5.063912      1.173922     -0.232176
  C      -4.827289     -0.178274     -0.255653
  O      -4.545617     -0.816856     -1.263155
  N      -4.976670     -0.687211      0.996988
  C      -4.573236     -2.033924      1.353009
  C      -3.195070     -2.137856      2.066510
  C      -2.072636     -1.680730      1.106673
  C      -0.778221     -1.415782      1.872769
  C      -0.929293     -0.152019      2.746868
  C      -2.405951      0.102909      3.104695
  C      -3.156036     -1.214338      3.320182
  C     -10.212726     -1.481555     11.454507
  C     -10.277420     -2.359363     10.205029
  C      -8.898621     -2.580311      9.615137
  O      -9.048272     -3.412963      8.439335
  C      -7.891447     -3.684819      7.768390
  O      -6.786216     -3.273976      8.124149
  N      -8.150165     -4.461326      6.687546
  C      -7.130746     -4.911505      5.757223
  C      -7.143020     -4.213131      4.369478
  C      -8.475675     -4.535047      3.657937
  C      -8.629117     -3.766879      2.342684
  C      -8.604164     -2.233772      2.574599
  C      -8.283913     -1.894511      4.033653
  C      -7.060203     -2.662452      4.536118
  C      -1.341455      3.030661      7.213580
  C      -1.930341      1.621905      7.153828
  C      -0.889456      0.603556      6.728277
  O      -1.532231     -0.686650      6.682077
  C      -0.734270     -1.719710      6.245431
  O       0.437959     -1.578271      5.904411
  N      -1.427830     -2.879999      6.250511
  C      -0.839998     -4.082231      5.689449
  C      -1.581040     -5.406512      5.984438
  C      -2.058845     -5.463880      7.453416
  C      -0.921358     -5.337298      8.477782
  C       0.310481     -6.201801      8.110710
  C      -0.024330     -7.222304      7.021253
  C      -0.503078     -6.529926      5.740624
  H      -3.212787      3.954446     -0.401989
  H      -1.634818      3.178706     -0.668615
  H      -2.798394      2.458511      0.462683
  H      -2.766276      1.197465     -1.734776
  H      -3.172480      2.682854     -2.597929
  H      -5.168246      1.276472     -2.312297
  H      -5.360939      2.802951     -1.389242
  H      -5.125182     -0.014140      1.742314
  H      -4.559011     -2.615947      0.421587
  H      -5.331915     -2.477402      2.015801
  H      -1.937486     -2.401050      0.290558
  H      -2.400123     -0.750018      0.618353
  H       0.073707     -1.310912      1.185131
  H      -0.561337     -2.287366      2.512626
  H      -0.332629     -0.268813      3.664069
  H      -0.527491      0.725255      2.215340
  H      -2.889485      0.692641      2.309365
  H      -2.474115      0.710595      4.020445
  H      -2.654987     -1.769484      4.124331
  H      -4.179040     -1.028238      3.685955
  H      -9.785683     -0.493505     11.225855
  H      -9.588838     -1.942898     12.234747
  H     -11.214504     -1.323764     11.876433
  H     -10.922713     -1.891497      9.444636
  H     -10.725804     -3.335700     10.448285
  H      -8.228660     -3.082952     10.330010
  H      -8.427398     -1.628488      9.323973
  H      -9.118156     -4.728992      6.543115
  H      -7.238457     -5.998993      5.613460
  H      -6.154572     -4.726661      6.222616
  H      -8.588944     -5.617916      3.505223
  H      -9.294430     -4.247794      4.336837
  H      -9.560903     -4.070686      1.842744
  H      -7.807407     -4.050283      1.667785
  H      -7.844050     -1.771605      1.924538
  H      -9.567643     -1.783650      2.291039
  H      -9.155664     -2.109952      4.674029
  H      -8.097466     -0.813610      4.136541
  H      -6.880107     -2.406089      5.588271
  H      -6.173593     -2.320693      3.987141
  H      -2.097256      3.762961      7.529196
  H      -0.959738      3.344278      6.230244
  H      -0.505732      3.083009      7.927614
  H      -2.336427      1.334388      8.136613
  H      -2.770378      1.592262      6.440557
  H      -0.047261      0.569091      7.438032
  H      -0.479157      0.843945      5.734744
  H      -2.420949     -2.833495      6.484907
  H       0.181338     -4.151702      6.086866
  H      -0.748961     -3.997271      4.590279
  H      -2.815348     -4.683114      7.621793
  H      -2.581732     -6.423206      7.594665
  H      -0.623711     -4.281333      8.560396
  H      -1.306218     -5.626488      9.467869
  H       0.700260     -6.713856      9.003308
  H       1.127027     -5.556814      7.746245
  H      -0.806160     -7.909714      7.387665
  H       0.853980     -7.847680      6.796312
  H      -0.899306     -7.277533      5.040448
  H       0.361926     -6.078422      5.228029
  N      -4.296961     -3.195934      5.444067
  N      -4.400532     -2.428108      6.531517
  H      -5.143791     -2.719769      7.183984
  H      -4.412982     -1.417329      6.342347
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645181493983
  N      -3.043707     -3.557334      2.484524
  C      -2.605577     -4.459656      1.416515
  C      -2.563834     -5.887559      1.927374
  N      -3.758404     -6.188187      2.744029
  C      -5.009169     -6.253165      1.970685
  C      -6.176363     -5.983006      2.899116
  N      -5.956208     -4.725290      3.616747
  Mo     -3.993063     -4.328854      4.090116
  N      -2.692894     -5.592395      5.039222
  C      -3.346699     -6.893593      5.068591
  C      -3.541888     -7.371852      3.620183
  H      -4.334810     -6.858528      5.572602
  H      -2.759123     -7.646906      5.623088
  H      -4.402023     -8.052727      3.539897
  H      -2.652162     -7.916590      3.268421
  H      -7.078594     -5.949169      2.267769
  H      -6.313940     -6.847738      3.585129
  H      -4.975389     -5.464272      1.206758
  H      -5.116419     -7.227090      1.458141
  H      -1.586754     -4.219911      1.061996
  H      -3.259823     -4.381107      0.524533
  H      -1.705739     -6.001631      2.601544
  H      -2.454131     -6.604999      1.091847
  C      -2.734203      2.992314     -0.531142
  C      -3.339888      2.161936     -1.661570
  C      -4.821688      1.866604     -1.476800
  O      -5.082972      1.173995     -0.231245
  C      -4.837215     -0.176525     -0.250284
  O      -4.561648     -0.818393     -1.257381
  N      -4.980167     -0.681499      1.004900
  C      -4.575304     -2.027681      1.361685
  C      -3.192741     -2.133468      2.066183
  C      -2.075768     -1.676171      1.100608
  C      -0.774840     -1.413535      1.856471
  C      -0.919500     -0.156489      2.742130
  C      -2.393998      0.103713      3.102555
  C      -3.148011     -1.210626      3.320116
  C     -10.218808     -1.449499     11.426453
  C     -10.277030     -2.344333     10.188968
  C      -8.896596     -2.568776      9.604546
  O      -9.042799     -3.415617      8.438145
  C      -7.884663     -3.683789      7.766314
  O      -6.781500     -3.263685      8.117629
  N      -8.141095     -4.468894      6.691189
  C      -7.122096     -4.914625      5.758785
  C      -7.141417     -4.218582      4.368962
  C      -8.475343     -4.549115      3.663856
  C      -8.642730     -3.790520      2.344612
  C      -8.593370     -2.255360      2.559224
  C      -8.287553     -1.904526      4.018112
  C      -7.066186     -2.667572      4.532967
  C      -1.301969      3.019864      7.283507
  C      -1.906817      1.619539      7.190019
  C      -0.872450      0.596731      6.761795
  O      -1.528005     -0.686004      6.686556
  C      -0.729202     -1.722939      6.260190
  O       0.447489     -1.585856      5.933831
  N      -1.427350     -2.880242      6.254727
  C      -0.837874     -4.082614      5.696065
  C      -1.581368     -5.405948      5.986347
  C      -2.063708     -5.464669      7.453595
  C      -0.928892     -5.343686      8.481691
  C       0.304283     -6.205919      8.114982
  C      -0.029589     -7.226242      7.024821
  C      -0.503467     -6.530496      5.744309
  H      -3.249116      3.959808     -0.426009
  H      -1.669956      3.194869     -0.716193
  H      -2.812158      2.466090      0.431154
  H      -2.802380      1.207037     -1.767796
  H      -3.231191      2.690304     -2.623628
  H      -5.211231      1.266390     -2.310621
  H      -5.403692      2.795462     -1.392158
  H      -5.126112     -0.006894      1.749300
  H      -4.570209     -2.612958      0.432310
  H      -5.329965     -2.466993      2.031839
  H      -1.947330     -2.394117      0.281452
  H      -2.405953     -0.743480      0.618032
  H       0.069172     -1.300735      1.160411
  H      -0.547989     -2.289278      2.486768
  H      -0.324720     -0.284776      3.658791
  H      -0.512158      0.723218      2.218993
  H      -2.876858      0.694257      2.307304
  H      -2.459023      0.713301      4.017293
  H      -2.647693     -1.767228      4.123896
  H      -4.170354     -1.021150      3.686414
  H      -9.795321     -0.462848     11.185406
  H      -9.594874     -1.897571     12.214357
  H     -11.222217     -1.290174     11.843893
  H     -10.922349     -1.889564      9.420676
  H     -10.722364     -3.318930     10.444688
  H      -8.226715     -3.061391     10.326441
  H      -8.426663     -1.619554      9.302855
  H      -9.108063     -4.741260      6.549058
  H      -7.225859     -6.002615      5.615835
  H      -6.145446     -4.724916      6.221025
  H      -8.586550     -5.633395      3.518334
  H      -9.291513     -4.261929      4.345920
  H      -9.587687     -4.087103      1.865397
  H      -7.839533     -4.091627      1.655116
  H      -7.812972     -1.817481      1.916641
  H      -9.543080     -1.790475      2.254527
  H      -9.164897     -2.115056      4.652675
  H      -8.102389     -0.822783      4.114680
  H      -6.889688     -2.408436      5.585193
  H      -6.177526     -2.324410      3.987935
  H      -2.054036      3.757435      7.595762
  H      -0.897267      3.343387      6.312634
  H      -0.479805      3.051424      8.014353
  H      -2.331441      1.320575      8.161498
  H      -2.736889      1.615242      6.464414
  H      -0.038695      0.540597      7.479865
  H      -0.447232      0.846967      5.776950
  H      -2.420467     -2.834540      6.486675
  H       0.181207     -4.153926      6.098958
  H      -0.740167     -3.995279      4.597904
  H      -2.818412     -4.681998      7.621709
  H      -2.590548     -6.422319      7.591706
  H      -0.631210     -4.288164      8.571107
  H      -1.317065     -5.638137      9.468926
  H       0.695489     -6.715939      9.008039
  H       1.118769     -5.559017      7.749266
  H      -0.812995     -7.912714      7.390025
  H       0.847815     -7.853157      6.800997
  H      -0.897956     -7.274680      5.039531
  H       0.364908     -6.079010      5.237453
  N      -4.296471     -3.192266      5.439636
  N      -4.398233     -2.421547      6.525421
  H      -5.144566     -2.709331      7.176195
  H      -4.407588     -1.410878      6.333914
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645218158036
  N      -3.039979     -3.559813      2.484867
  C      -2.603549     -4.460330      1.414933
  C      -2.561123     -5.888715      1.924270
  N      -3.754137     -6.189636      2.743113
  C      -5.007026     -6.253773      1.972695
  C      -6.171665     -5.984188      2.904734
  N      -5.950656     -4.724700      3.619271
  Mo     -3.986605     -4.331743      4.092272
  N      -2.685803     -5.597556      5.038837
  C      -3.341750     -6.898321      5.066503
  C      -3.535980     -7.374478      3.617546
  H      -4.330363     -6.862257      5.569286
  H      -2.755800     -7.653085      5.620633
  H      -4.394701     -8.057013      3.535798
  H      -2.645086     -7.916820      3.265046
  H      -7.076327     -5.952908      2.276853
  H      -6.305360     -6.847984      3.592645
  H      -4.975255     -5.463950      1.209639
  H      -5.115660     -7.227159      1.459536
  H      -1.585381     -4.219345      1.059237
  H      -3.259330     -4.380739      0.524154
  H      -1.701799     -6.002840      2.596827
  H      -2.453320     -6.605954      1.088402
  C      -2.760338      3.004295     -0.517991
  C      -3.363367      2.176236     -1.651508
  C      -4.842796      1.869910     -1.464985
  O      -5.097929      1.171060     -0.221573
  C      -4.844487     -0.177764     -0.245608
  O      -4.561949     -0.813812     -1.254442
  N      -4.984632     -0.688101      1.007851
  C      -4.574249     -2.033586      1.360130
  C      -3.192864     -2.135975      2.068077
  C      -2.075634     -1.674234      1.104891
  C      -0.777078     -1.405044      1.862182
  C      -0.929316     -0.149557      2.749264
  C      -2.405376      0.102362      3.108236
  C      -3.152972     -1.215632      3.323689
  C     -10.224858     -1.437534     11.416658
  C     -10.280153     -2.334325     10.180512
  C      -8.897713     -2.564784      9.603145
  O      -9.041831     -3.412816      8.437306
  C      -7.883265     -3.680490      7.766158
  O      -6.780289     -3.259655      8.118210
  N      -8.138708     -4.465670      6.691045
  C      -7.118606     -4.912177      5.760391
  C      -7.134874     -4.215552      4.370852
  C      -8.469484     -4.541762      3.665691
  C      -8.637068     -3.789513      2.342711
  C      -8.552341     -2.253745      2.542737
  C      -8.265748     -1.896051      4.003206
  C      -7.056126     -2.664778      4.537333
  C      -1.298161      3.015462      7.272739
  C      -1.901339      1.614486      7.181135
  C      -0.871770      0.594809      6.734836
  O      -1.526840     -0.688391      6.663316
  C      -0.726158     -1.726913      6.244685
  O       0.449984     -1.589924      5.916932
  N      -1.422011     -2.885774      6.246628
  C      -0.829665     -4.091446      5.698511
  C      -1.576984     -5.412244      5.989533
  C      -2.065086     -5.467231      7.454864
  C      -0.933862     -5.348681      8.487046
  C       0.295847     -6.219280      8.128371
  C      -0.038006     -7.237933      7.036632
  C      -0.500133     -6.539420      5.753660
  H      -3.282368      3.967075     -0.405006
  H      -1.698363      3.216257     -0.705600
  H      -2.830640      2.471649      0.441291
  H      -2.819222      1.225997     -1.765146
  H      -3.261306      2.711343     -2.610605
  H      -5.229691      1.270146     -2.300385
  H      -5.430928      2.794478     -1.376137
  H      -5.137366     -0.017561      1.754509
  H      -4.564012     -2.614624      0.428079
  H      -5.328914     -2.479609      2.025856
  H      -1.942337     -2.392182      0.286453
  H      -2.409575     -0.743550      0.621006
  H       0.066418     -1.286058      1.166505
  H      -0.544558     -2.280381      2.491050
  H      -0.334344     -0.275045      3.666389
  H      -0.526643      0.732855      2.227097
  H      -2.890195      0.690627      2.312603
  H      -2.475078      0.711306      4.022964
  H      -2.650339     -1.771109      4.126711
  H      -4.176503     -1.031312      3.689534
  H      -9.797106     -0.452616     11.176071
  H      -9.606188     -1.886198     12.208358
  H     -11.229791     -1.274375     11.828947
  H     -10.920021     -1.878843      9.408087
  H     -10.730281     -3.306818     10.435849
  H      -8.233452     -3.059199     10.329026
  H      -8.422522     -1.617890      9.302576
  H      -9.105869     -4.736273      6.546888
  H      -7.223455     -6.000067      5.616753
  H      -6.142708     -4.724099      6.224422
  H      -8.586939     -5.626265      3.525639
  H      -9.283286     -4.246740      4.347262
  H      -9.595146     -4.070002      1.880094
  H      -7.851606     -4.113686      1.643327
  H      -7.747597     -1.842809      1.912629
  H      -9.483130     -1.767888      2.213648
  H      -9.153689     -2.096821      4.626147
  H      -8.074240     -0.815076      4.096011
  H      -6.893813     -2.406471      5.592117
  H      -6.158085     -2.324812      4.005710
  H      -2.048303      3.750579      7.595173
  H      -0.904286      3.342868      6.298691
  H      -0.468520      3.046392      7.995115
  H      -2.312349      1.310399      8.156955
  H      -2.741302      1.611973      6.467002
  H      -0.027549      0.536465      7.440299
  H      -0.460701      0.849772      5.744914
  H      -2.413609     -2.841702      6.484630
  H       0.186491     -4.162555      6.109264
  H      -0.722964     -4.009206      4.600831
  H      -2.817984     -4.682067      7.619297
  H      -2.595764     -6.422786      7.592631
  H      -0.630671     -4.294524      8.574368
  H      -1.328109     -5.637521      9.473572
  H       0.678352     -6.730988      9.024181
  H       1.116720     -5.577911      7.767147
  H      -0.827226     -7.920027      7.397547
  H       0.837054     -7.869894      6.817715
  H      -0.890574     -7.281170      5.044132
  H       0.373454     -6.089087      5.254877
  N      -4.291806     -3.198137      5.443527
  N      -4.393432     -2.426100      6.528618
  H      -5.140753     -2.713294      7.178710
  H      -4.408633     -1.416782      6.332314
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645250624665
  N      -3.047726     -3.560952      2.474622
  C      -2.612111     -4.463042      1.406084
  C      -2.571245     -5.890571      1.918272
  N      -3.762725     -6.188076      2.739802
  C      -5.016696     -6.253249      1.970819
  C      -6.179723     -5.987245      2.905683
  N      -5.961418     -4.725843      3.617836
  Mo     -3.997036     -4.327332      4.084059
  N      -2.702218     -5.591752      5.040784
  C      -3.356920     -6.893835      5.066469
  C      -3.543963     -7.371381      3.616853
  H      -4.347422     -6.858339      5.564619
  H      -2.771871     -7.647371      5.623042
  H      -4.399219     -8.057908      3.531371
  H      -2.649027     -7.909732      3.268435
  H      -7.087207     -5.959738      2.281709
  H      -6.307814     -6.850607      3.595289
  H      -4.986974     -5.461426      1.209749
  H      -5.124620     -7.225924      1.456360
  H      -1.593364     -4.222992      1.051517
  H      -3.267226     -4.384388      0.514582
  H      -1.710429     -6.003657      2.589022
  H      -2.466910     -6.610549      1.084306
  C      -2.702203      3.018247     -0.494802
  C      -3.303787      2.201744     -1.637327
  C      -4.785974      1.901906     -1.460953
  O      -5.052986      1.196776     -0.223532
  C      -4.812186     -0.153817     -0.255112
  O      -4.522766     -0.784782     -1.265101
  N      -4.962733     -0.670727      0.994711
  C      -4.563620     -2.020167      1.343361
  C      -3.187149     -2.134925      2.060162
  C      -2.061041     -1.680719      1.103453
  C      -0.763248     -1.419150      1.863678
  C      -0.911706     -0.167915      2.758791
  C      -2.387944      0.093870      3.107274
  C      -3.144819     -1.218802      3.318235
  C     -10.224852     -1.462255     11.436700
  C     -10.273284     -2.363272     10.203363
  C      -8.890078     -2.576468      9.620869
  O      -9.027494     -3.431173      8.458985
  C      -7.871140     -3.681912      7.778286
  O      -6.772708     -3.236725      8.116590
  N      -8.121878     -4.479311      6.711531
  C      -7.102761     -4.913079      5.773303
  C      -7.143602     -4.226454      4.379226
  C      -8.481635     -4.576422      3.692869
  C      -8.688448     -3.833518      2.370428
  C      -8.609872     -2.295928      2.557117
  C      -8.312454     -1.924387      4.011463
  C      -7.085565     -2.673188      4.535575
  C      -1.300840      3.027991      7.239918
  C      -1.907226      1.629278      7.140659
  C      -0.874651      0.602665      6.718157
  O      -1.533568     -0.678443      6.643059
  C      -0.732445     -1.721065      6.236716
  O       0.447888     -1.590083      5.922463
  N      -1.434263     -2.876992      6.229351
  C      -0.844209     -4.085326      5.685208
  C      -1.588813     -5.404952      5.986426
  C      -2.073980     -5.453409      7.452243
  C      -0.942215     -5.330129      8.483751
  C       0.291081     -6.194240      8.122411
  C      -0.043092     -7.220302      7.038230
  C      -0.513017     -6.532732      5.752226
  H      -3.220057      3.982733     -0.377215
  H      -1.638399      3.226452     -0.676325
  H      -2.779039      2.479421      0.460421
  H      -2.763016      1.250327     -1.756564
  H      -3.195285      2.744881     -2.591259
  H      -5.171294      1.309366     -2.302201
  H      -5.369289      2.829290     -1.370049
  H      -5.119429     -0.003602      1.743596
  H      -4.550867     -2.596479      0.408259
  H      -5.325452     -2.464890      2.001941
  H      -1.927703     -2.400760      0.286708
  H      -2.387093     -0.749460      0.615360
  H       0.079356     -1.296179      1.167474
  H      -0.529809     -2.299979      2.484788
  H      -0.324599     -0.302380      3.679894
  H      -0.498279      0.714595      2.245362
  H      -2.862756      0.683958      2.307172
  H      -2.459643      0.704967      4.020242
  H      -2.646420     -1.779095      4.120053
  H      -4.168097     -1.028896      3.682101
  H      -9.812979     -0.471677     11.191774
  H      -9.595836     -1.899557     12.226588
  H     -11.230171     -1.313091     11.853421
  H     -10.922566     -1.919228      9.432123
  H     -10.709062     -3.340963     10.463610
  H      -8.216631     -3.059697     10.345893
  H      -8.429056     -1.624382      9.315437
  H      -9.086378     -4.763211      6.575139
  H      -7.190574     -6.003552      5.636923
  H      -6.126326     -4.706219      6.227161
  H      -8.582800     -5.663487      3.559821
  H      -9.288855     -4.290746      4.386327
  H      -9.658581     -4.122759      1.939319
  H      -7.922602     -4.158260      1.649547
  H      -7.813639     -1.884013      1.917241
  H      -9.546724     -1.819366      2.231573
  H      -9.190754     -2.134300      4.644883
  H      -8.135426     -0.840210      4.094369
  H      -6.914972     -2.405895      5.586597
  H      -6.199572     -2.323020      3.989781
  H      -2.056629      3.767043      7.539142
  H      -0.881302      3.348769      6.274357
  H      -0.489777      3.059398      7.983027
  H      -2.338042      1.329949      8.109600
  H      -2.733365      1.627237      6.410766
  H      -0.042990      0.544660      7.438708
  H      -0.444648      0.850679      5.734186
  H      -2.427493     -2.827429      6.461474
  H       0.174357     -4.151554      6.090895
  H      -0.743534     -4.009420      4.586251
  H      -2.826823     -4.667717      7.613717
  H      -2.603910     -6.408554      7.595572
  H      -0.644299     -4.274926      8.575431
  H      -1.335438     -5.625098      9.469066
  H       0.681768     -6.698234      9.019053
  H       1.106357     -5.549820      7.753950
  H      -0.828025     -7.903276      7.406748
  H       0.833602     -7.850214      6.819378
  H      -0.905758     -7.281756      5.051750
  H       0.356281     -6.084391      5.244248
  N      -4.305788     -3.186075      5.427874
  N      -4.408836     -2.404067      6.506563
  H      -5.152907     -2.687456      7.161959
  H      -4.433214     -1.398611      6.296149
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645289360993
  N      -3.051005     -3.561637      2.471803
  C      -2.617471     -4.464505      1.402606
  C      -2.571347     -5.891416      1.915974
  N      -3.759783     -6.191547      2.740327
  C      -5.014853     -6.259899      1.973768
  C      -6.176278     -5.994614      2.910350
  N      -5.958751     -4.731861      3.619811
  Mo     -3.994997     -4.329773      4.083325
  N      -2.695648     -5.590789      5.038090
  C      -3.348300     -6.893578      5.066531
  C      -3.536054     -7.373363      3.617895
  H      -4.338426     -6.858933      5.565807
  H      -2.761487     -7.645233      5.623952
  H      -4.389592     -8.062227      3.534487
  H      -2.639865     -7.909298      3.269058
  H      -7.085385     -5.969695      2.288956
  H      -6.300935     -6.857019      3.602096
  H      -4.987606     -5.469110      1.211688
  H      -5.122149     -7.233561      1.460926
  H      -1.600394     -4.223371      1.044309
  H      -3.275818     -4.388256      0.513184
  H      -1.708646     -6.002028      2.584701
  H      -2.466935     -6.611545      1.081964
  C      -2.713604      3.012631     -0.494439
  C      -3.327365      2.201098     -1.634003
  C      -4.809065      1.906533     -1.446094
  O      -5.068234      1.200951     -0.207446
  C      -4.831889     -0.150451     -0.242774
  O      -4.553994     -0.781176     -1.256178
  N      -4.972212     -0.668463      1.007493
  C      -4.573197     -2.019078      1.351577
  C      -3.191552     -2.135634      2.057348
  C      -2.073068     -1.682571      1.090880
  C      -0.768037     -1.425778      1.840112
  C      -0.904893     -0.175151      2.737315
  C      -2.377483      0.091743      3.098662
  C      -3.137493     -1.218779      3.314704
  C     -10.237628     -1.443829     11.416945
  C     -10.284078     -2.350083     10.187266
  C      -8.899092     -2.569934      9.611334
  O      -9.033749     -3.429725      8.453114
  C      -7.875843     -3.684734      7.777287
  O      -6.778382     -3.238403      8.116051
  N      -8.124313     -4.483669      6.711010
  C      -7.103654     -4.917575      5.774278
  C      -7.140631     -4.229639      4.380530
  C      -8.479294     -4.574320      3.692661
  C      -8.681602     -3.835272      2.367299
  C      -8.583836     -2.297808      2.545637
  C      -8.295683     -1.922799      4.000682
  C      -7.077132     -2.676575      4.537072
  C      -1.292252      3.023287      7.274429
  C      -1.898934      1.624907      7.170370
  C      -0.869135      0.603458      6.728508
  O      -1.527432     -0.677787      6.650017
  C      -0.727314     -1.718002      6.235818
  O       0.452375     -1.585825      5.918220
  N      -1.428443     -2.873996      6.228672
  C      -0.837445     -4.083084      5.686366
  C      -1.584297     -5.402278      5.985413
  C      -2.072238     -5.449776      7.450543
  C      -0.942325     -5.326985      8.484135
  C       0.289756     -6.194344      8.125662
  C      -0.043864     -7.219520      7.040475
  C      -0.509001     -6.530375      5.753467
  H      -3.227634      3.978289     -0.369828
  H      -1.650760      3.218249     -0.684303
  H      -2.784057      2.471236      0.459915
  H      -2.791390      1.247732     -1.759348
  H      -3.224062      2.745632     -2.587681
  H      -5.203354      1.316411     -2.284850
  H      -5.388111      2.836037     -1.349156
  H      -5.122149     -0.001910      1.758278
  H      -4.567957     -2.594418      0.415806
  H      -5.330400     -2.463490      2.015715
  H      -1.948761     -2.402138      0.272301
  H      -2.400952     -0.750059      0.606308
  H       0.069181     -1.305235      1.136980
  H      -0.532697     -2.307825      2.458835
  H      -0.310424     -0.313451      3.652860
  H      -0.492150      0.706519      2.221886
  H      -2.857169      0.684907      2.303605
  H      -2.438654      0.701321      4.013599
  H      -2.635471     -1.780839      4.113046
  H      -4.157079     -1.025235      3.686402
  H      -9.821503     -0.455698     11.169346
  H      -9.613157     -1.879772     12.211192
  H     -11.244060     -1.289504     11.829072
  H     -10.928839     -1.907131      9.411629
  H     -10.723991     -3.325288     10.449802
  H      -8.229812     -3.051422     10.341400
  H      -8.434363     -1.620602      9.303116
  H      -9.088439     -4.768497      6.573619
  H      -7.191823     -6.007744      5.636912
  H      -6.127713     -4.711468      6.229873
  H      -8.585917     -5.661093      3.562383
  H      -9.285716     -4.282117      4.384318
  H      -9.658109     -4.115143      1.944165
  H      -7.924503     -4.172328      1.643029
  H      -7.775742     -1.899164      1.912016
  H      -9.510531     -1.810231      2.207464
  H      -9.180042     -2.125469      4.628065
  H      -8.112651     -0.839403      4.081047
  H      -6.917751     -2.409334      5.589909
  H      -6.183896     -2.330702      4.000789
  H      -2.045427      3.758915      7.588430
  H      -0.883891      3.352660      6.306988
  H      -0.472818      3.048820      8.008488
  H      -2.318870      1.317011      8.141302
  H      -2.732598      1.627472      6.449100
  H      -0.030389      0.541131      7.440450
  H      -0.449927      0.860838      5.742535
  H      -2.421771     -2.825306      6.463040
  H       0.179655     -4.150310      6.095468
  H      -0.732937     -4.007977      4.587565
  H      -2.824755     -4.663397      7.610145
  H      -2.603068     -6.404560      7.592769
  H      -0.642582     -4.272177      8.574019
  H      -1.337441     -5.619178      9.469476
  H       0.676793     -6.700103      9.022957
  H       1.107716     -5.552040      7.759398
  H      -0.831159     -7.901013      7.406234
  H       0.832356     -7.850855      6.823711
  H      -0.900140     -7.278457      5.050866
  H       0.362345     -6.082237      5.248815
  N      -4.301993     -3.188638      5.427931
  N      -4.401988     -2.405346      6.505846
  H      -5.142180     -2.689498      7.165396
  H      -4.425284     -1.399746      6.295920
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645307233224
  N      -3.049965     -3.561528      2.472109
  C      -2.616618     -4.463545      1.401966
  C      -2.570691     -5.890969      1.913932
  N      -3.759065     -6.191559      2.738463
  C      -5.014177     -6.258777      1.971978
  C      -6.175374     -5.994557      2.908865
  N      -5.957508     -4.732664      3.619517
  Mo     -3.993750     -4.331321      4.082941
  N      -2.693869     -5.593269      5.035931
  C      -3.347446     -6.895550      5.063930
  C      -3.535584     -7.374226      3.614937
  H      -4.337451     -6.861159      5.563684
  H      -2.760814     -7.647981      5.620488
  H      -4.389425     -8.062654      3.531072
  H      -2.639537     -7.910122      3.265842
  H      -7.084639     -5.968856      2.287741
  H      -6.299969     -6.857653      3.599788
  H      -4.986848     -5.466869      1.211097
  H      -5.121596     -7.231760      1.457786
  H      -1.599514     -4.222557      1.043670
  H      -3.275021     -4.386486      0.512678
  H      -1.707736     -6.002642      2.582142
  H      -2.466675     -6.610137      1.079011
  C      -2.721579      3.009389     -0.493219
  C      -3.338711      2.199669     -1.632269
  C      -4.820066      1.905826     -1.440962
  O      -5.076373      1.199778     -0.202035
  C      -4.839048     -0.151543     -0.238511
  O      -4.563957     -0.781702     -1.253079
  N      -4.976846     -0.670559      1.011530
  C      -4.574993     -2.020764      1.354334
  C      -3.192468     -2.135690      2.058488
  C      -2.075266     -1.679668      1.091837
  C      -0.770717     -1.420003      1.841254
  C      -0.910227     -0.170273      2.739177
  C      -2.383476      0.093609      3.100405
  C      -3.139376     -1.219504      3.316338
  C     -10.233486     -1.440714     11.415899
  C     -10.282150     -2.345424     10.185138
  C      -8.897470     -2.569208      9.610036
  O      -9.033666     -3.427308      8.450870
  C      -7.875692     -3.684755      7.776219
  O      -6.777407     -3.242707      8.117165
  N      -8.124746     -4.483298      6.709571
  C      -7.104387     -4.917992      5.772941
  C      -7.139488     -4.229441      4.379329
  C      -8.477649     -4.572824      3.689861
  C      -8.676747     -3.836599      2.362313
  C      -8.569214     -2.299278      2.535305
  C      -8.288452     -1.921143      3.990991
  C      -7.074207     -2.676442      4.535248
  C      -1.282762      3.022551      7.272227
  C      -1.892312      1.625318      7.167475
  C      -0.861735      0.600772      6.734092
  O      -1.521634     -0.679646      6.656390
  C      -0.723956     -1.720464      6.238975
  O       0.455526     -1.589656      5.919557
  N      -1.426937     -2.875154      6.231488
  C      -0.837430     -4.084799      5.688546
  C      -1.585349     -5.404062      5.986374
  C      -2.076409     -5.451012      7.450616
  C      -0.949044     -5.327132      8.487061
  C       0.285975     -6.190865      8.130120
  C      -0.043968     -7.218347      7.046054
  C      -0.508969     -6.531767      5.757439
  H      -3.234605      3.975274     -0.366200
  H      -1.659041      3.214469     -0.685321
  H      -2.790220      2.466827      0.460602
  H      -2.803821      1.245973     -1.759850
  H      -3.237188      2.745098     -2.585606
  H      -5.216573      1.316183     -2.279006
  H      -5.398376      2.835613     -1.342215
  H      -5.126053     -0.004480      1.762906
  H      -4.569720     -2.595681      0.418340
  H      -5.330564     -2.466773      2.019268
  H      -1.949073     -2.398858      0.273182
  H      -2.405083     -0.747970      0.607109
  H       0.066074     -1.297163      1.137987
  H      -0.533237     -2.301698      2.459492
  H      -0.315971     -0.308404      3.654947
  H      -0.498590      0.712507      2.224710
  H      -2.864686      0.685653      2.305447
  H      -2.445863      0.702818      4.015546
  H      -2.633730     -1.780863      4.113154
  H      -4.158833     -1.030042      3.690251
  H      -9.814021     -0.453669     11.169611
  H      -9.610796     -1.879598     12.209937
  H     -11.239583     -1.283572     11.827757
  H     -10.924840     -1.899279      9.409618
  H     -10.725534     -3.319455     10.446174
  H      -8.230257     -3.053487     10.340168
  H      -8.429500     -1.621000      9.303133
  H      -9.089445     -4.765490      6.570687
  H      -7.193697     -6.007905      5.635003
  H      -6.128252     -4.712810      6.228811
  H      -8.586040     -5.659658      3.561239
  H      -9.284650     -4.277739      4.379555
  H      -9.656303     -4.111760      1.942970
  H      -7.923665     -4.180367      1.637198
  H      -7.753530     -1.908420      1.906457
  H      -9.489567     -1.806186      2.187862
  H      -9.176555     -2.120503      4.614157
  H      -8.103257     -0.837999      4.069810
  H      -6.920869     -2.408691      5.588967
  H      -6.177468     -2.332744      4.003714
  H      -2.036213      3.760684      7.579713
  H      -0.867394      3.348830      6.306742
  H      -0.467949      3.047583      8.011401
  H      -2.318767      1.320476      8.136452
  H      -2.721502      1.627978      6.441006
  H      -0.027134      0.539622      7.450983
  H      -0.436826      0.854273      5.749726
  H      -2.420235     -2.824799      6.465277
  H       0.179540     -4.153000      6.097585
  H      -0.733113     -4.009546      4.589800
  H      -2.829888     -4.665099      7.607977
  H      -2.606851     -6.406182      7.591783
  H      -0.652030     -4.271772      8.579325
  H      -1.345527     -5.622045      9.471002
  H       0.674362     -6.694361      9.028150
  H       1.102052     -5.546465      7.763391
  H      -0.830516     -7.900798      7.411628
  H       0.833793     -7.848214      6.831396
  H      -0.898975     -7.281542      5.056120
  H       0.362274     -6.083937      5.252344
  N      -4.301050     -3.191909      5.428820
  N      -4.401601     -2.408942      6.506759
  H      -5.143136     -2.693081      7.164830
  H      -4.422431     -1.402665      6.298453
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645327762541
  N      -3.050114     -3.560558      2.468864
  C      -2.618382     -4.461898      1.397408
  C      -2.571912     -5.889778      1.908227
  N      -3.759041     -6.190884      2.734513
  C      -5.015047     -6.257813      1.969426
  C      -6.174767     -5.995171      2.908250
  N      -5.957507     -4.731989      3.616813
  Mo     -3.993570     -4.331341      4.079700
  N      -2.695229     -5.594737      5.033041
  C      -3.349994     -6.896169      5.059731
  C      -3.534740     -7.373996      3.610202
  H      -4.340989     -6.861846      5.557711
  H      -2.764871     -7.649309      5.616961
  H      -4.387003     -8.064095      3.524109
  H      -2.636609     -7.907283      3.262767
  H      -7.085864     -5.971913      2.289845
  H      -6.295789     -6.857769      3.600458
  H      -4.989062     -5.464625      1.209841
  H      -5.122507     -7.230258      1.454154
  H      -1.601561     -4.221249      1.038148
  H      -3.277704     -4.384160      0.508907
  H      -1.707627     -6.002229      2.574563
  H      -2.469263     -6.608047      1.072351
  C      -2.721624      3.010832     -0.489576
  C      -3.343278      2.205620     -1.629393
  C      -4.824485      1.913236     -1.434612
  O      -5.078098      1.205071     -0.196370
  C      -4.841276     -0.146391     -0.236186
  O      -4.569345     -0.774575     -1.252910
  N      -4.977008     -0.668217      1.012717
  C      -4.574555     -2.018975      1.352404
  C      -3.192165     -2.134611      2.056494
  C      -2.075080     -1.677061      1.090346
  C      -0.770936     -1.416007      1.840182
  C      -0.911889     -0.167857      2.739968
  C      -2.385668      0.095337      3.099778
  C      -3.139555     -1.219193      3.314913
  C     -10.221131     -1.444327     11.420512
  C     -10.272270     -2.347479     10.188674
  C      -8.888141     -2.573355      9.613081
  O      -9.025485     -3.430734      8.453682
  C      -7.868266     -3.687199      7.777745
  O      -6.769926     -3.244719      8.117463
  N      -8.117462     -4.487476      6.712175
  C      -7.098412     -4.918644      5.772678
  C      -7.138875     -4.230472      4.378920
  C      -8.477754     -4.578498      3.693181
  C      -8.683719     -3.850429      2.361799
  C      -8.556217     -2.313193      2.519546
  C      -8.287217     -1.924255      3.974367
  C      -7.077523     -2.677091      4.532981
  C      -1.272428      3.023764      7.264699
  C      -1.885189      1.627590      7.163235
  C      -0.855063      0.599108      6.737038
  O      -1.516746     -0.680519      6.664348
  C      -0.722659     -1.722651      6.243491
  O       0.457330     -1.594666      5.924279
  N      -1.429203     -2.874960      6.233383
  C      -0.841258     -4.086072      5.692090
  C      -1.591575     -5.404631      5.988720
  C      -2.089279     -5.448757      7.450855
  C      -0.966951     -5.322636      8.492677
  C       0.271918     -6.182802      8.140811
  C      -0.051942     -7.214384      7.058925
  C      -0.514699     -6.533070      5.766446
  H      -3.233340      3.976761     -0.357553
  H      -1.659525      3.215645     -0.684360
  H      -2.787728      2.465024      0.462562
  H      -2.810282      1.251443     -1.761309
  H      -3.243457      2.753755     -2.581344
  H      -5.223844      1.325574     -2.272693
  H      -5.401256      2.843623     -1.332561
  H      -5.125899     -0.003729      1.765570
  H      -4.568243     -2.591668      0.415086
  H      -5.329765     -2.467174      2.016197
  H      -1.947189     -2.396474      0.272062
  H      -2.405592     -0.746175      0.604581
  H       0.065392     -1.290860      1.136742
  H      -0.531891     -2.298242      2.456870
  H      -0.319032     -0.307768      3.656357
  H      -0.499200      0.715859      2.227894
  H      -2.866611      0.687062      2.304471
  H      -2.448935      0.703967      4.015233
  H      -2.631366     -1.780634      4.110263
  H      -4.158794     -1.032371      3.690679
  H      -9.799971     -0.457792     11.175089
  H      -9.598638     -1.885372     12.213518
  H     -11.226586     -1.285773     11.833369
  H     -10.914194     -1.898797      9.413985
  H     -10.717714     -3.320864     10.448586
  H      -8.221579     -3.058837     10.343055
  H      -8.418832     -1.625662      9.306547
  H      -9.082092     -4.770371      6.574165
  H      -7.184227     -6.008761      5.634842
  H      -6.121642     -4.709618      6.225548
  H      -8.584853     -5.666209      3.569957
  H      -9.283258     -4.280857      4.383414
  H      -9.673247     -4.117387      1.960687
  H      -7.946313     -4.208711      1.627948
  H      -7.727190     -1.939424      1.897791
  H      -9.464432     -1.810662      2.154119
  H      -9.180417     -2.118438      4.591888
  H      -8.101013     -0.840838      4.046777
  H      -6.937202     -2.407093      5.588151
  H      -6.175799     -2.333347      4.010421
  H      -2.025433      3.764803      7.566260
  H      -0.852492      3.345291      6.299617
  H      -0.460424      3.049293      8.006893
  H      -2.315105      1.327255      8.132031
  H      -2.711981      1.628810      6.434036
  H      -0.022743      0.540705      7.456847
  H      -0.427363      0.847238      5.752653
  H      -2.422702     -2.821477      6.465212
  H       0.174937     -4.155086      6.102655
  H      -0.735637     -4.012401      4.593418
  H      -2.843841     -4.662759      7.602574
  H      -2.619894     -6.404018      7.591071
  H      -0.673054     -4.266624      8.587277
  H      -1.367041     -5.619760      9.474443
  H       0.660068     -6.682701      9.041003
  H       1.086735     -5.536667      7.774392
  H      -0.838378     -7.897358      7.423805
  H       0.827980     -7.842835      6.849213
  H      -0.903240     -7.286403      5.068158
  H       0.357089     -6.087378      5.260446
  N      -4.301171     -3.193006      5.426216
  N      -4.401927     -2.407110      6.501945
  H      -5.144089     -2.689736      7.159983
  H      -4.422519     -1.400843      6.292097
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645353729227
  N      -3.052379     -3.560211      2.464420
  C      -2.623736     -4.460379      1.390759
  C      -2.575577     -5.888803      1.900046
  N      -3.760110     -6.190976      2.729736
  C      -5.018187     -6.258428      1.967718
  C      -6.175333     -5.998525      2.910264
  N      -5.959199     -4.733286      3.615838
  Mo     -3.994522     -4.332185      4.075870
  N      -2.698715     -5.596842      5.030349
  C      -3.354110     -6.897835      5.054895
  C      -3.533289     -7.374507      3.604496
  H      -4.346592     -6.864024      5.549970
  H      -2.770789     -7.651445      5.613393
  H      -4.382085     -8.068460      3.514945
  H      -2.631350     -7.902726      3.259474
  H      -7.089226     -5.979427      2.296022
  H      -6.290406     -6.860389      3.604363
  H      -4.995413     -5.463544      1.209763
  H      -5.125519     -7.230147      1.451055
  H      -1.607743     -4.219689      1.029269
  H      -3.285238     -4.381728      0.503997
  H      -1.708896     -6.001658      2.563189
  H      -2.475232     -6.606034      1.063032
  C      -2.720862      3.016293     -0.488225
  C      -3.347395      2.214691     -1.627952
  C      -4.828148      1.922685     -1.428598
  O      -5.078331      1.212835     -0.190564
  C      -4.842473     -0.138773     -0.233298
  O      -4.573302     -0.765270     -1.251855
  N      -4.975874     -0.662892      1.014818
  C      -4.574427     -2.014679      1.351088
  C      -3.192123     -2.133491      2.054867
  C      -2.074900     -1.674740      1.089443
  C      -0.770229     -1.414524      1.838790
  C      -0.910989     -0.169811      2.743579
  C      -2.384894      0.094337      3.101821
  C      -3.138576     -1.220586      3.314994
  C     -10.213851     -1.446635     11.423336
  C     -10.265983     -2.349781     10.191513
  C      -8.881886     -2.577576      9.616687
  O      -9.019200     -3.436236      8.458214
  C      -7.862410     -3.691374      7.781298
  O      -6.764432     -3.245965      8.118513
  N      -8.111063     -4.494540      6.717584
  C      -7.093032     -4.921057      5.775175
  C      -7.139687     -4.233600      4.381030
  C      -8.480141     -4.585553      3.700505
  C      -8.694324     -3.868120      2.364122
  C      -8.534360     -2.332283      2.500524
  C      -8.282663     -1.928138      3.953813
  C      -7.081833     -2.680060      4.533607
  C      -1.256930      3.025482      7.258216
  C      -1.874457      1.631081      7.161156
  C      -0.846078      0.596850      6.743886
  O      -1.510963     -0.681332      6.676882
  C      -0.722014     -1.725225      6.250849
  O       0.458441     -1.600995      5.931812
  N      -1.433853     -2.874249      6.235076
  C      -0.848455     -4.086171      5.693134
  C      -1.598923     -5.405052      5.990204
  C      -2.101761     -5.446950      7.450569
  C      -0.983533     -5.315853      8.496412
  C       0.261636     -6.167787      8.147609
  C      -0.054882     -7.205658      7.069690
  C      -0.520561     -6.532966      5.773415
  H      -3.231917      3.981858     -0.350963
  H      -1.659592      3.221694     -0.686849
  H      -2.782961      2.467522      0.462446
  H      -2.815637      1.260469     -1.764455
  H      -3.250525      2.765368     -2.578729
  H      -5.230394      1.336340     -2.266225
  H      -5.404053      2.853239     -1.323413
  H      -5.123601      0.000196      1.769130
  H      -4.568321     -2.584911      0.412290
  H      -5.329707     -2.464185      2.013822
  H      -1.946612     -2.393414      0.270545
  H      -2.405394     -0.743613      0.604142
  H       0.064646     -1.285654      1.134298
  H      -0.528940     -2.298957      2.451336
  H      -0.320484     -0.314516      3.660811
  H      -0.495502      0.715360      2.236320
  H      -2.864502      0.686892      2.306423
  H      -2.448565      0.701907      4.017889
  H      -2.628459     -1.783406      4.108308
  H      -4.157442     -1.035508      3.692658
  H      -9.791597     -0.460593     11.177814
  H      -9.591745     -1.888382     12.216258
  H     -11.219060     -1.286928     11.836332
  H     -10.906907     -1.899993      9.416641
  H     -10.713029     -3.322471     10.451268
  H      -8.216093     -3.062679     10.347633
  H      -8.411699     -1.630588      9.309327
  H      -9.075590     -4.777996      6.579869
  H      -7.174268     -6.011499      5.637433
  H      -6.115955     -4.707206      6.224902
  H      -8.588037     -5.674160      3.585197
  H      -9.282958     -4.282712      4.391604
  H      -9.697431     -4.119924      1.987369
  H      -7.979883     -4.248769      1.619097
  H      -7.684986     -1.986176      1.890429
  H      -9.422918     -1.814834      2.108592
  H      -9.184147     -2.112753      4.562200
  H      -8.092505     -0.844868      4.017318
  H      -6.959691     -2.408016      5.590699
  H      -6.172070     -2.337214      4.024794
  H      -2.008638      3.770797      7.552385
  H      -0.831299      3.340585      6.293515
  H      -0.448311      3.051496      8.004053
  H      -2.308743      1.336920      8.129888
  H      -2.698517      1.631256      6.428931
  H      -0.016449      0.540815      7.467021
  H      -0.414655      0.837782      5.759404
  H      -2.427562     -2.816634      6.464953
  H       0.168390     -4.155126      6.101819
  H      -0.745135     -4.013370      4.594212
  H      -2.858839     -4.662399      7.596922
  H      -2.630424     -6.403323      7.590918
  H      -0.696107     -4.258376      8.594240
  H      -1.385176     -5.617701      9.476100
  H       0.653534     -6.661491      9.049618
  H       1.071772     -5.517062      7.779021
  H      -0.838107     -7.891305      7.436576
  H       0.828749     -7.830088      6.863785
  H      -0.908656     -7.292086      5.081242
  H       0.349289     -6.089075      5.262593
  N      -4.303878     -3.194655      5.422459
  N      -4.405299     -2.403529      6.494306
  H      -5.146522     -2.685559      7.153734
  H      -4.429765     -1.398305      6.279535
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645400965541
  N      -3.055580     -3.559905      2.458796
  C      -2.632310     -4.458862      1.382054
  C      -2.582109     -5.887986      1.889402
  N      -3.762929     -6.191331      2.724039
  C      -5.024178     -6.259544      1.966718
  C      -6.177403     -6.001930      2.914607
  N      -5.961961     -4.733299      3.614895
  Mo     -3.995744     -4.333045      4.071392
  N      -2.703665     -5.599948      5.026862
  C      -3.360756     -6.899865      5.049193
  C      -3.532751     -7.375266      3.597809
  H      -4.355157     -6.865998      5.540481
  H      -2.780406     -7.654317      5.609687
  H      -4.376904     -8.074341      3.503886
  H      -2.625775     -7.896727      3.256078
  H      -7.095274     -5.988790      2.306333
  H      -6.284441     -6.862093      3.611996
  H      -5.005772     -5.463120      1.210170
  H      -5.131953     -7.230657      1.449069
  H      -1.617595     -4.218557      1.016793
  H      -3.297331     -4.378726      0.498114
  H      -1.712047     -6.001492      2.547995
  H      -2.485207     -6.603849      1.050873
  C      -2.717825      3.025672     -0.483400
  C      -3.349085      2.228101     -1.623389
  C      -4.829487      1.936527     -1.419886
  O      -5.076483      1.224255     -0.182509
  C      -4.842046     -0.127567     -0.228960
  O      -4.576273     -0.751914     -1.249779
  N      -4.972499     -0.654379      1.018261
  C      -4.573400     -2.007832      1.349877
  C      -3.191156     -2.132085      2.052958
  C      -2.073645     -1.673106      1.088092
  C      -0.767761     -1.415753      1.836483
  C      -0.906416     -0.174617      2.746694
  C      -2.379914      0.091948      3.104445
  C      -3.135049     -1.222429      3.315274
  C     -10.204361     -1.459323     11.434745
  C     -10.257907     -2.359709     10.200938
  C      -8.874261     -2.586096      9.624612
  O      -9.011631     -3.444476      8.465826
  C      -7.855501     -3.696362      7.786758
  O      -6.758106     -3.246432      8.120403
  N      -8.103424     -4.502371      6.724811
  C      -7.086533     -4.922227      5.778669
  C      -7.141092     -4.235372      4.384230
  C      -8.483790     -4.591036      3.710139
  C      -8.706078     -3.888030      2.366553
  C      -8.498055     -2.356300      2.472887
  C      -8.272078     -1.929545      3.923239
  C      -7.086988     -2.681851      4.535604
  C      -1.244741      3.029819      7.234394
  C      -1.865516      1.635980      7.151689
  C      -0.838419      0.594601      6.748132
  O      -1.505111     -0.683111      6.694861
  C      -0.722896     -1.728861      6.260875
  O       0.457412     -1.608707      5.939990
  N      -1.440850     -2.874115      6.239239
  C      -0.858901     -4.086500      5.695113
  C      -1.609218     -5.405994      5.992578
  C      -2.119201     -5.445398      7.450409
  C      -1.006472     -5.306693      8.501311
  C       0.247250     -6.147394      8.157173
  C      -0.058797     -7.193688      7.084502
  C      -0.528974     -6.533292      5.783088
  H      -3.228282      3.990754     -0.340495
  H      -1.657407      3.231876     -0.685670
  H      -2.775964      2.473507      0.465534
  H      -2.818821      1.273712     -1.764506
  H      -3.254700      2.781413     -2.572864
  H      -5.234544      1.352095     -2.257498
  H      -5.404494      2.867182     -1.311028
  H      -5.117308      0.007098      1.774535
  H      -4.568338     -2.574760      0.409100
  H      -5.329004     -2.458461      2.011262
  H      -1.946262     -2.390641      0.268055
  H      -2.403267     -0.740913      0.604208
  H       0.065709     -1.284267      1.130855
  H      -0.525617     -2.302963      2.444595
  H      -0.317948     -0.325013      3.664387
  H      -0.487570      0.711692      2.244250
  H      -2.857824      0.686539      2.309660
  H      -2.442701      0.697703      4.021662
  H      -2.623560     -1.787603      4.106194
  H      -4.153287     -1.037984      3.695081
  H      -9.782622     -0.472687     11.190718
  H      -9.580986     -1.902757     12.225724
  H     -11.208970     -1.300682     11.849592
  H     -10.899502     -1.907855      9.427831
  H     -10.704861     -3.332918     10.458907
  H      -8.207402     -3.070730     10.354899
  H      -8.405332     -1.638467      9.317328
  H      -9.067693     -4.786964      6.587486
  H      -7.161403     -6.013084      5.640704
  H      -6.109282     -4.702021      6.224533
  H      -8.594624     -5.680662      3.606115
  H      -9.283088     -4.279459      4.401461
  H      -9.726024     -4.115548      2.020432
  H      -8.023259     -4.300762      1.609322
  H      -7.619826     -2.052127      1.881819
  H      -9.355986     -1.818435      2.042183
  H      -9.186434     -2.098009      4.516968
  H      -8.073725     -0.847090      3.973743
  H      -6.993210     -2.407702      5.595299
  H      -6.164357     -2.340897      4.049553
  H      -1.994987      3.780231      7.519125
  H      -0.816754      3.333324      6.267021
  H      -0.437258      3.061560      7.981229
  H      -2.302053      1.353669      8.122947
  H      -2.688113      1.629383      6.417960
  H      -0.010679      0.546317      7.474049
  H      -0.404773      0.822890      5.761672
  H      -2.434724     -2.811341      6.466891
  H       0.159137     -4.155525      6.100428
  H      -0.759602     -4.014058      4.595811
  H      -2.880227     -4.663390      7.589393
  H      -2.644567     -6.403626      7.591001
  H      -0.728019     -4.247154      8.602418
  H      -1.409842     -5.614108      9.478573
  H       0.643625     -6.632777      9.061746
  H       1.051189     -5.490495      7.786106
  H      -0.837297     -7.883275      7.454248
  H       0.830104     -7.812198      6.883756
  H      -0.917112     -7.300575      5.100080
  H       0.337881     -6.092364      5.264769
  N      -4.306896     -3.196962      5.418616
  N      -4.409888     -2.398836      6.485081
  H      -5.151072     -2.678977      7.145394
  H      -4.438009     -1.394946      6.263978
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645426126881
  N      -3.058881     -3.561687      2.454219
  C      -2.644404     -4.461554      1.375127
  C      -2.593885     -5.890778      1.882343
  N      -3.771436     -6.193217      2.721897
  C      -5.036580     -6.262490      1.970056
  C      -6.185731     -6.001462      2.922889
  N      -5.968457     -4.727904      3.614758
  Mo     -3.998522     -4.332450      4.068596
  N      -2.713261     -5.602572      5.025990
  C      -3.373854     -6.900360      5.048366
  C      -3.539261     -7.376459      3.596734
  H      -4.370044     -6.864047      5.535882
  H      -2.798319     -7.655826      5.612579
  H      -4.379061     -8.080397      3.499328
  H      -2.627530     -7.892124      3.259017
  H      -7.107104     -5.994450      2.319675
  H      -6.286835     -6.857865      3.625475
  H      -5.021769     -5.467896      1.211272
  H      -5.146675     -7.234652      1.455162
  H      -1.631268     -4.223416      1.003955
  H      -3.314350     -4.379557      0.495130
  H      -1.720839     -6.004801      2.536997
  H      -2.500617     -6.606336      1.043265
  C      -2.704565      3.040576     -0.470852
  C      -3.327883      2.240021     -1.613103
  C      -4.809483      1.947436     -1.418361
  O      -5.062676      1.233779     -0.182867
  C      -4.829285     -0.118225     -0.229394
  O      -4.562451     -0.742438     -1.249901
  N      -4.960486     -0.644223      1.018305
  C      -4.567540     -1.999782      1.347836
  C      -3.185932     -2.132787      2.050973
  C      -2.066057     -1.679483      1.086837
  C      -0.757932     -1.433472      1.835351
  C      -0.887674     -0.191975      2.746474
  C      -2.358886      0.082826      3.107069
  C      -3.124327     -1.225679      3.315087
  C     -10.203160     -1.506572     11.471082
  C     -10.256569     -2.396389     10.229624
  C      -8.875089     -2.601661      9.640556
  O      -9.011668     -3.454449      8.477118
  C      -7.856115     -3.696283      7.792946
  O      -6.760716     -3.236212      8.121174
  N      -8.102108     -4.502635      6.730945
  C      -7.084291     -4.914778      5.783082
  C      -7.145812     -4.229311      4.388201
  C      -8.492587     -4.583526      3.720751
  C      -8.718736     -3.890830      2.371055
  C      -8.462147     -2.366335      2.449536
  C      -8.253215     -1.916219      3.894882
  C      -7.090737     -2.676796      4.540509
  C      -1.261343      3.040913      7.172575
  C      -1.875074      1.642581      7.128648
  C      -0.845185      0.595772      6.746218
  O      -1.506121     -0.685542      6.722418
  C      -0.730277     -1.731035      6.275286
  O       0.447598     -1.611472      5.947227
  N      -1.451948     -2.874560      6.250031
  C      -0.875223     -4.083440      5.693513
  C      -1.620102     -5.405871      5.993519
  C      -2.131374     -5.446475      7.450592
  C      -1.019453     -5.294787      8.500258
  C       0.243874     -6.120470      8.156559
  C      -0.052233     -7.175490      7.089626
  C      -0.537548     -6.531009      5.785363
  H      -3.216789      4.005452     -0.332999
  H      -1.643100      3.247472     -0.666783
  H      -2.768240      2.490171      0.478785
  H      -2.796714      1.285220     -1.748166
  H      -3.227162      2.790481     -2.563544
  H      -5.209515      1.363781     -2.258915
  H      -5.386165      2.877233     -1.311511
  H      -5.098457      0.017867      1.775271
  H      -4.565709     -2.565229      0.406172
  H      -5.324963     -2.448163      2.008320
  H      -1.944849     -2.394492      0.263822
  H      -2.389972     -0.742425      0.608328
  H       0.077523     -1.309229      1.130985
  H      -0.525236     -2.323318      2.443639
  H      -0.299104     -0.346128      3.663578
  H      -0.465046      0.692252      2.243719
  H      -2.833385      0.683608      2.314958
  H      -2.416510      0.685407      4.026506
  H      -2.619547     -1.795393      4.106835
  H      -4.142363     -1.033383      3.692150
  H      -9.793701     -0.513491     11.232291
  H      -9.569028     -1.950345     12.253238
  H     -11.206148     -1.362115     11.894927
  H     -10.909563     -1.944713      9.466018
  H     -10.690419     -3.376884     10.482390
  H      -8.196209     -3.082245     10.362277
  H      -8.420765     -1.646187      9.335624
  H      -9.065120     -4.791911      6.594589
  H      -7.150731     -6.006405      5.645494
  H      -6.108145     -4.687177      6.226687
  H      -8.611035     -5.673473      3.627047
  H      -9.287184     -4.261268      4.412847
  H      -9.750457     -4.091681      2.043896
  H      -8.061518     -4.334306      1.608575
  H      -7.559643     -2.108570      1.873753
  H      -9.290922     -1.809694      1.986860
  H      -9.180278     -2.059376      4.475392
  H      -8.036685     -0.836750      3.930971
  H      -7.026927     -2.404087      5.602861
  H      -6.152411     -2.340383      4.082204
  H      -2.011058      3.794413      7.450178
  H      -0.847072      3.324519      6.193231
  H      -0.444675      3.093176      7.908303
  H      -2.305369      1.383063      8.109165
  H      -2.701211      1.613331      6.399740
  H      -0.015989      0.568209      7.471685
  H      -0.414729      0.802540      5.753505
  H      -2.446204     -2.807128      6.474528
  H       0.147550     -4.152069      6.086352
  H      -0.789908     -4.006300      4.593219
  H      -2.899434     -4.670752      7.585599
  H      -2.648364     -6.408956      7.593703
  H      -0.752923     -4.232131      8.600340
  H      -1.418334     -5.606427      9.478152
  H       0.648242     -6.597039      9.062168
  H       1.038623     -5.454915      7.781331
  H      -0.820774     -7.872414      7.466730
  H       0.843544     -7.784129      6.889509
  H      -0.930657     -7.308863      5.117387
  H       0.320963     -6.093325      5.250758
  N      -4.309823     -3.196901      5.416738
  N      -4.416223     -2.390951      6.476385
  H      -5.159163     -2.666124      7.136833
  H      -4.445843     -1.388777      6.248295
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645411412199
  N      -3.060698     -3.557640      2.445906
  C      -2.648573     -4.455290      1.363752
  C      -2.594800     -5.885042      1.868803
  N      -3.769048     -6.189700      2.712156
  C      -5.035752     -6.259991      1.963503
  C      -6.181561     -6.006103      2.920952
  N      -5.967882     -4.731401      3.611120
  Mo     -3.998852     -4.331051      4.060398
  N      -2.714304     -5.600987      5.019820
  C      -3.373955     -6.899390      5.037956
  C      -3.532581     -7.373565      3.585172
  H      -4.372148     -6.865020      5.521545
  H      -2.799406     -7.654843      5.603138
  H      -4.368051     -8.082053      3.483745
  H      -2.616690     -7.882993      3.249742
  H      -7.106476     -6.003947      2.323609
  H      -6.273805     -6.862941      3.624497
  H      -5.025398     -5.461815      1.208559
  H      -5.144405     -7.230672      1.445266
  H      -1.636665     -4.216161      0.990240
  H      -3.321031     -4.372998      0.485684
  H      -1.719142     -5.998827      2.519912
  H      -2.503689     -6.599486      1.028444
  C      -2.703347      3.038854     -0.484597
  C      -3.347603      2.249020     -1.622718
  C      -4.827495      1.962258     -1.408109
  O      -5.067742      1.248003     -0.170485
  C      -4.839296     -0.104747     -0.222150
  O      -4.583294     -0.727345     -1.246572
  N      -4.963124     -0.634411      1.024451
  C      -4.570910     -1.991372      1.348767
  C      -3.187303     -2.127595      2.046771
  C      -2.070755     -1.670168      1.080238
  C      -0.759909     -1.422904      1.823641
  C      -0.888602     -0.189182      2.745819
  C      -2.359692      0.086761      3.105613
  C      -3.121907     -1.223953      3.312964
  C     -10.193758     -1.482358     11.452196
  C     -10.244428     -2.384264     10.219320
  C      -8.860871     -2.599354      9.638590
  O      -8.993926     -3.462787      8.482951
  C      -7.838876     -3.701836      7.797703
  O      -6.745394     -3.235402      8.121768
  N      -8.082236     -4.517116      6.741486
  C      -7.067394     -4.921249      5.786825
  C      -7.143799     -4.239331      4.390249
  C      -8.491552     -4.609392      3.734769
  C      -8.739736     -3.934717      2.380131
  C      -8.452855     -2.413999      2.429383
  C      -8.266904     -1.941496      3.869917
  C      -7.103184     -2.684990      4.534616
  C      -1.218519      3.034724      7.219886
  C      -1.846887      1.643687      7.148733
  C      -0.822614      0.592059      6.763730
  O      -1.494736     -0.683044      6.722778
  C      -0.723067     -1.732033      6.277802
  O       0.458532     -1.620075      5.958793
  N      -1.452701     -2.869689      6.243334
  C      -0.877280     -4.083724      5.696399
  C      -1.628662     -5.403304      5.995111
  C      -2.150982     -5.437146      7.448489
  C      -1.047906     -5.286298      8.508222
  C       0.219302     -6.109263      8.172327
  C      -0.070047     -7.169912      7.109389
  C      -0.546325     -6.530450      5.799079
  H      -3.209915      4.004422     -0.331385
  H      -1.644435      3.243613     -0.695986
  H      -2.753695      2.481646      0.461794
  H      -2.822635      1.292997     -1.772457
  H      -3.258626      2.805963     -2.570564
  H      -5.240951      1.381128     -2.243915
  H      -5.398323      2.894674     -1.292709
  H      -5.100118      0.025352      1.783648
  H      -4.572104     -2.554125      0.405529
  H      -5.326340     -2.440944      2.010966
  H      -1.949610     -2.384574      0.256495
  H      -2.397465     -0.734232      0.601612
  H       0.069238     -1.287874      1.113636
  H      -0.516739     -2.316515      2.421797
  H      -0.302933     -0.353489      3.663105
  H      -0.461105      0.698337      2.252988
  H      -2.834336      0.687107      2.313309
  H      -2.416910      0.689210      4.025285
  H      -2.609873     -1.795264      4.099281
  H      -4.137960     -1.036306      3.697148
  H      -9.781545     -0.492375     11.205446
  H      -9.563236     -1.919717     12.240891
  H     -11.197923     -1.331952     11.871142
  H     -10.892466     -1.938059      9.448313
  H     -10.682468     -3.360891     10.479616
  H      -8.186842     -3.075089     10.368179
  H      -8.402300     -1.648182      9.326757
  H      -9.044271     -4.811433      6.608828
  H      -7.125048     -6.013358      5.651110
  H      -6.090000     -4.683344      6.222533
  H      -8.602618     -5.701164      3.652743
  H      -9.282358     -4.285672      4.430396
  H      -9.787029     -4.119946      2.095092
  H      -8.120496     -4.401415      1.600192
  H      -7.532465     -2.182062      1.870848
  H      -9.257557     -1.850940      1.933344
  H      -9.199349     -2.085603      4.441731
  H      -8.059919     -0.859792      3.893690
  H      -7.054183     -2.403646      5.595872
  H      -6.163716     -2.343428      4.082891
  H      -1.965930      3.792590      7.492018
  H      -0.783082      3.325353      6.251880
  H      -0.415235      3.069404      7.971098
  H      -2.290825      1.374654      8.120402
  H      -2.664795      1.632755      6.409921
  H       0.000150      0.550125      7.495761
  H      -0.382243      0.805451      5.777010
  H      -2.447454     -2.796910      6.464560
  H       0.142458     -4.153670      6.096638
  H      -0.783856     -4.012289      4.596507
  H      -2.917713     -4.658616      7.574643
  H      -2.671962     -6.397738      7.589835
  H      -0.783814     -4.223677      8.614605
  H      -1.454545     -5.602456      9.481365
  H       0.622688     -6.580094      9.081497
  H       1.013159     -5.443064      7.796339
  H      -0.841251     -7.864897      7.484434
  H       0.826917     -7.779496      6.917726
  H      -0.934681     -7.310887      5.131422
  H       0.316336     -6.095464      5.269021
  N      -4.313835     -3.194868      5.406613
  N      -4.421225     -2.382621      6.461657
  H      -5.160765     -2.659736      7.125323
  H      -4.457412     -1.381879      6.227403
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645350061939
  N      -3.063604     -3.547603      2.440715
  C      -2.651779     -4.448474      1.360582
  C      -2.598387     -5.875813      1.870398
  N      -3.775546     -6.178761      2.709323
  C      -5.038504     -6.251997      1.957031
  C      -6.186933     -5.997484      2.909932
  N      -5.975893     -4.725839      3.603481
  Mo     -4.008346     -4.315941      4.052643
  N      -2.722626     -5.579414      5.018036
  C      -3.377589     -6.880758      5.037590
  C      -3.539596     -7.359515      3.586321
  H      -4.375579     -6.846531      5.521379
  H      -2.800969     -7.632941      5.605031
  H      -4.377353     -8.065819      3.489161
  H      -2.626869     -7.873853      3.249386
  H      -7.108945     -5.992093      2.307902
  H      -6.283572     -6.855888      3.611629
  H      -5.026049     -5.457719      1.198326
  H      -5.145535     -7.225124      1.442748
  H      -1.640564     -4.210109      0.985227
  H      -3.325379     -4.368916      0.482839
  H      -1.726531     -5.985885      2.527271
  H      -2.502625     -6.594031      1.033431
  C      -2.626237      3.003008     -0.528549
  C      -3.292052      2.216190     -1.656067
  C      -4.776225      1.963498     -1.431899
  O      -5.024298      1.265585     -0.186988
  C      -4.822160     -0.091459     -0.227173
  O      -4.584368     -0.728603     -1.246827
  N      -4.946968     -0.607193      1.025316
  C      -4.572836     -1.967046      1.360253
  C      -3.183187     -2.115627      2.042041
  C      -2.072151     -1.668534      1.064217
  C      -0.750445     -1.443134      1.795124
  C      -0.852039     -0.209180      2.720479
  C      -2.315574      0.087291      3.094898
  C      -3.096065     -1.212108      3.307435
  C     -10.202304     -1.492587     11.452646
  C     -10.240108     -2.415692     10.235034
  C      -8.857788     -2.600191      9.640476
  O      -8.981407     -3.480521      8.496986
  C      -7.828290     -3.698560      7.801498
  O      -6.742886     -3.208942      8.115410
  N      -8.064307     -4.524184      6.752113
  C      -7.050234     -4.918542      5.790919
  C      -7.150572     -4.247530      4.390040
  C      -8.497394     -4.648435      3.752798
  C      -8.783648     -3.975013      2.407064
  C      -8.577372     -2.440344      2.470064
  C      -8.346322     -1.978574      3.907985
  C      -7.136986     -2.690897      4.522572
  C      -1.232789      3.034375      7.307670
  C      -1.861470      1.646428      7.189781
  C      -0.834196      0.606030      6.786614
  O      -1.509963     -0.665472      6.702013
  C      -0.727427     -1.712187      6.272036
  O       0.459239     -1.598955      5.971032
  N      -1.454052     -2.851083      6.233653
  C      -0.877069     -4.065252      5.686797
  C      -1.630144     -5.382821      5.985728
  C      -2.145254     -5.417445      7.441702
  C      -1.037374     -5.275245      8.497640
  C       0.221682     -6.109454      8.155677
  C      -0.079611     -7.162954      7.089018
  C      -0.552015     -6.512125      5.783528
  H      -3.110735      3.981038     -0.383610
  H      -1.563781      3.181769     -0.745779
  H      -2.685530      2.456625      0.423689
  H      -2.787540      1.248172     -1.799145
  H      -3.196528      2.762261     -2.609627
  H      -5.206593      1.383951     -2.260211
  H      -5.326600      2.908926     -1.321947
  H      -5.067664      0.061810      1.779213
  H      -4.595528     -2.540998      0.424079
  H      -5.326923     -2.396403      2.038340
  H      -1.971112     -2.379217      0.234477
  H      -2.391231     -0.724949      0.595700
  H       0.073296     -1.318710      1.076751
  H      -0.513774     -2.340778      2.390023
  H      -0.259512     -0.383273      3.631607
  H      -0.416660      0.673107      2.225147
  H      -2.790799      0.695975      2.308847
  H      -2.354798      0.690000      4.015817
  H      -2.590934     -1.790984      4.092049
  H      -4.106675     -1.005991      3.695782
  H      -9.821091     -0.495354     11.186015
  H      -9.551755     -1.898792     12.241753
  H     -11.206175     -1.363999     11.879510
  H     -10.909793     -2.001913      9.464431
  H     -10.645984     -3.400402     10.516000
  H      -8.162217     -3.049144     10.366875
  H      -8.428654     -1.641158      9.311367
  H      -9.020317     -4.843465      6.634666
  H      -7.091694     -6.012204      5.663437
  H      -6.072498     -4.663254      6.216507
  H      -8.581185     -5.742135      3.667010
  H      -9.284711     -4.348407      4.463046
  H      -9.820066     -4.212010      2.120900
  H      -8.142486     -4.403483      1.622133
  H      -7.703610     -2.148097      1.865717
  H      -9.438969     -1.916912      2.029600
  H      -9.251114     -2.156903      4.514032
  H      -8.173383     -0.890931      3.933870
  H      -7.044210     -2.402783      5.578871
  H      -6.226171     -2.330912      4.027569
  H      -1.982744      3.784427      7.594399
  H      -0.787625      3.352771      6.352908
  H      -0.436918      3.047928      8.067454
  H      -2.317527      1.350151      8.147679
  H      -2.671114      1.658380      6.441422
  H      -0.018747      0.539768      7.524942
  H      -0.382125      0.847427      5.811713
  H      -2.451754     -2.779801      6.444895
  H       0.141750     -4.136971      6.089291
  H      -0.780052     -3.991899      4.587161
  H      -2.907023     -4.635178      7.575714
  H      -2.670995     -6.375301      7.582639
  H      -0.764731     -4.214734      8.602567
  H      -1.442926     -5.587127      9.472607
  H       0.622238     -6.587551      9.062327
  H       1.020838     -5.449188      7.780222
  H      -0.854862     -7.853517      7.463076
  H       0.811758     -7.779196      6.891716
  H      -0.942238     -7.284324      5.107307
  H       0.313988     -6.075114      5.260419
  N      -4.324729     -3.169872      5.391457
  N      -4.429751     -2.354939      6.444509
  H      -5.159562     -2.633176      7.118885
  H      -4.468248     -1.355474      6.207434
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645480587402
  N      -3.063814     -3.550926      2.443397
  C      -2.656389     -4.452086      1.362389
  C      -2.604330     -5.879994      1.871644
  N      -3.781128     -6.181917      2.711780
  C      -5.046467     -6.254324      1.961469
  C      -6.194222     -5.994825      2.915890
  N      -5.980319     -4.720338      3.605779
  Mo     -4.009154     -4.317927      4.055723
  N      -2.728530     -5.585690      5.019436
  C      -3.388287     -6.884284      5.040567
  C      -3.546710     -7.362884      3.589306
  H      -4.386983     -6.846856      5.522812
  H      -2.815827     -7.638288      5.609839
  H      -4.382669     -8.071086      3.489579
  H      -2.631552     -7.874740      3.255133
  H      -7.117113     -5.991672      2.314816
  H      -6.290461     -6.850879      3.619940
  H      -5.034202     -5.461660      1.200699
  H      -5.155696     -7.227927      1.448974
  H      -1.645501     -4.215054      0.984908
  H      -3.331621     -4.370270      0.486265
  H      -1.731465     -5.991208      2.527191
  H      -2.510043     -6.597454      1.034147
  C      -2.630548      3.013850     -0.509482
  C      -3.274302      2.218151     -1.643614
  C      -4.760264      1.956181     -1.440468
  O      -5.020999      1.256875     -0.198579
  C      -4.810907     -0.099036     -0.235007
  O      -4.561306     -0.736396     -1.251585
  N      -4.941914     -0.612224      1.018227
  C      -4.566764     -1.970973      1.355911
  C      -3.180040     -2.119389      2.044661
  C      -2.063575     -1.675620      1.072372
  C      -0.745268     -1.452192      1.810287
  C      -0.849668     -0.214264      2.729970
  C      -2.314002      0.081428      3.101139
  C      -3.097809     -1.215936      3.310524
  C     -10.197423     -1.548051     11.492374
  C     -10.241873     -2.452560     10.261209
  C      -8.863419     -2.624600      9.654420
  O      -8.992845     -3.491160      8.500523
  C      -7.840400     -3.707636      7.802672
  O      -6.753455     -3.218848      8.116018
  N      -8.079293     -4.524702      6.747582
  C      -7.063460     -4.917092      5.788708
  C      -7.154960     -4.237194      4.391820
  C      -8.506381     -4.616871      3.748501
  C      -8.780279     -3.933797      2.402915
  C      -8.522421     -2.408806      2.459483
  C      -8.302037     -1.942713      3.897754
  C      -7.123798     -2.683437      4.538433
  C      -1.255276      3.050455      7.216029
  C      -1.876058      1.656134      7.148304
  C      -0.846338      0.607561      6.772568
  O      -1.514943     -0.669506      6.726879
  C      -0.737838     -1.716411      6.285820
  O       0.444721     -1.601541      5.972740
  N      -1.464935     -2.856184      6.249478
  C      -0.891749     -4.064712      5.687432
  C      -1.636562     -5.386813      5.988053
  C      -2.150877     -5.425991      7.443860
  C      -1.042036     -5.271980      8.496665
  C       0.225770     -6.091167      8.153152
  C      -0.066567     -7.150761      7.089933
  C      -0.554963     -6.512813      5.783645
  H      -3.123052      3.989512     -0.376014
  H      -1.566012      3.198271     -0.711191
  H      -2.701117      2.471048      0.444080
  H      -2.762269      1.252365     -1.774551
  H      -3.167438      2.760134     -2.598279
  H      -5.175400      1.374100     -2.274763
  H      -5.318643      2.897641     -1.338103
  H      -5.062603      0.058246      1.770748
  H      -4.585155     -2.545555      0.420043
  H      -5.323074     -2.401079      2.030313
  H      -1.960541     -2.385710      0.242621
  H      -2.378998     -0.730267      0.604798
  H       0.084658     -1.334750      1.098177
  H      -0.518214     -2.348471      2.411320
  H      -0.258788     -0.382987      3.643099
  H      -0.415802      0.666473      2.230712
  H      -2.786120      0.691610      2.314549
  H      -2.355925      0.682602      4.022550
  H      -2.599294     -1.794773      4.099200
  H      -4.111056     -1.007196      3.691412
  H      -9.819463     -0.546421     11.237840
  H      -9.540970     -1.965070     12.270825
  H     -11.198616     -1.427363     11.927757
  H     -10.918159     -2.028603      9.501983
  H     -10.643448     -3.442393     10.530275
  H      -8.161099     -3.079844     10.370126
  H      -8.439997     -1.659928      9.334295
  H      -9.036627     -4.837956      6.624888
  H      -7.107716     -6.010188      5.654487
  H      -6.087167     -4.667981      6.219998
  H      -8.607813     -5.709091      3.660460
  H      -9.290942     -4.306631      4.457472
  H      -9.824217     -4.135829      2.117439
  H      -8.155500     -4.384543      1.617347
  H      -7.625678     -2.158468      1.871050
  H      -9.356133     -1.859005      1.997638
  H      -9.221531     -2.092533      4.488915
  H      -8.098967     -0.860315      3.921521
  H      -7.057052     -2.408286      5.599911
  H      -6.192978     -2.333546      4.074368
  H      -2.004519      3.805219      7.491612
  H      -0.825944      3.342352      6.245637
  H      -0.448517      3.090996      7.963407
  H      -2.324490      1.389560      8.118714
  H      -2.690402      1.639523      6.405604
  H      -0.028271      0.567786      7.510042
  H      -0.398725      0.820620      5.788766
  H      -2.462234     -2.782793      6.460193
  H       0.132277     -4.134974      6.076334
  H      -0.809939     -3.984382      4.586928
  H      -2.920068     -4.650951      7.576836
  H      -2.667353     -6.388761      7.586536
  H      -0.780826     -4.208485      8.600722
  H      -1.441740     -5.588503      9.472705
  H       0.634135     -6.562456      9.059724
  H       1.015946     -5.421978      7.774742
  H      -0.831674     -7.849401      7.470561
  H       0.831333     -7.756807      6.891108
  H      -0.949997     -7.293763      5.120399
  H       0.302201     -6.077276      5.245120
  N      -4.323317     -3.175730      5.398848
  N      -4.430547     -2.358391      6.449356
  H      -5.163248     -2.632556      7.121851
  H      -4.467861     -1.359465      6.210322
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645498541325
  N      -3.064395     -3.549750      2.445600
  C      -2.654920     -4.449316      1.363976
  C      -2.602360     -5.877815      1.871624
  N      -3.779100     -6.180755      2.711794
  C      -5.044515     -6.251342      1.961368
  C      -6.192286     -5.994046      2.916111
  N      -5.977915     -4.721515      3.609486
  Mo     -4.007127     -4.319198      4.058406
  N      -2.724051     -5.587554      5.018553
  C      -3.384012     -6.886135      5.038956
  C      -3.544342     -7.363013      3.587359
  H      -4.382183     -6.849052      5.522397
  H      -2.810629     -7.640824      5.606372
  H      -4.380903     -8.070508      3.487767
  H      -2.629900     -7.875066      3.251646
  H      -7.115193     -5.988615      2.315184
  H      -6.289112     -6.851938      3.617899
  H      -5.031798     -5.456439      1.203001
  H      -5.153930     -7.223564      1.446191
  H      -1.643810     -4.211128      0.987848
  H      -3.329264     -4.367231      0.487248
  H      -1.729291     -5.989569      2.526718
  H      -2.508206     -6.594360      1.033358
  C      -2.643819      3.006981     -0.516466
  C      -3.286519      2.210549     -1.650764
  C      -4.772165      1.946391     -1.447737
  O      -5.032682      1.248202     -0.205103
  C      -4.818533     -0.107194     -0.239639
  O      -4.565546     -0.744925     -1.255261
  N      -4.951338     -0.620037      1.013409
  C      -4.571437     -1.976800      1.353854
  C      -3.185877     -2.118800      2.046370
  C      -2.068706     -1.669828      1.076977
  C      -0.753908     -1.438995      1.818824
  C      -0.867210     -0.201534      2.737847
  C      -2.334181      0.087226      3.104324
  C      -3.110898     -1.214799      3.312119
  C     -10.202503     -1.540450     11.487857
  C     -10.247127     -2.444699     10.256531
  C      -8.867521     -2.622810      9.654152
  O      -8.996862     -3.488285      8.499514
  C      -7.843756     -3.708455      7.804103
  O      -6.755191     -3.225590      8.120896
  N      -8.083762     -4.523144      6.747144
  C      -7.067682     -4.918193      5.789740
  C      -7.152739     -4.235806      4.393613
  C      -8.503555     -4.609326      3.745414
  C      -8.768080     -3.927140      2.397438
  C      -8.496109     -2.404381      2.452503
  C      -8.287352     -1.938046      3.892295
  C      -7.116097     -2.682158      4.541506
  C      -1.237737      3.047057      7.230614
  C      -1.863778      1.655363      7.154929
  C      -0.837384      0.605047      6.774123
  O      -1.509883     -0.669840      6.723457
  C      -0.734033     -1.717876      6.283411
  O       0.448481     -1.604017      5.969246
  N      -1.461450     -2.857421      6.248297
  C      -0.887604     -4.066914      5.688861
  C      -1.633124     -5.389221      5.988089
  C      -2.147722     -5.428778      7.443839
  C      -1.039220     -5.277458      8.497623
  C       0.227437     -6.098448      8.154049
  C      -0.065591     -7.156188      7.089233
  C      -0.550856     -6.514775      5.783447
  H      -3.137775      3.981904     -0.382786
  H      -1.579587      3.193052     -0.718236
  H      -2.713440      2.463966      0.436988
  H      -2.773023      1.245614     -1.781953
  H      -3.180460      2.753129     -2.605185
  H      -5.185959      1.362495     -2.281452
  H      -5.331766      2.887277     -1.346990
  H      -5.078355      0.050626      1.764734
  H      -4.584260     -2.552434      0.418547
  H      -5.327781     -2.409393      2.026388
  H      -1.958790     -2.380859      0.248890
  H      -2.387185     -0.727208      0.605962
  H       0.077298     -1.317031      1.108897
  H      -0.523356     -2.333916      2.420282
  H      -0.278227     -0.367233      3.652670
  H      -0.435845      0.681054      2.239570
  H      -2.806933      0.694173      2.315712
  H      -2.381982      0.688910      4.025104
  H      -2.609086     -1.791134      4.100802
  H      -4.125578     -1.012656      3.692582
  H      -9.819788     -0.540308     11.234611
  H      -9.549910     -1.960239     12.268075
  H     -11.204398     -1.415819     11.920505
  H     -10.919102     -2.017736      9.495168
  H     -10.653898     -3.432769     10.524288
  H      -8.169738     -3.081623     10.372044
  H      -8.438684     -1.659861      9.336037
  H      -9.042084     -4.832422      6.622043
  H      -7.116061     -6.010846      5.653779
  H      -6.091321     -4.673298      6.223676
  H      -8.610343     -5.701085      3.658475
  H      -9.289159     -4.293319      4.450562
  H      -9.814210     -4.119799      2.113168
  H      -8.148203     -4.384943      1.612239
  H      -7.590713     -2.162169      1.873987
  H      -9.319276     -1.847978      1.979706
  H      -9.212188     -2.085323      4.475695
  H      -8.081498     -0.856199      3.917405
  H      -7.055978     -2.406463      5.603370
  H      -6.181138     -2.336201      4.083311
  H      -1.985412      3.803099      7.507038
  H      -0.804260      3.341788      6.262952
  H      -0.433258      3.081120      7.980692
  H      -2.313542      1.385163      8.123668
  H      -2.677700      1.645452      6.411678
  H      -0.019205      0.559343      7.511080
  H      -0.389507      0.821246      5.791192
  H      -2.458180     -2.784406      6.461328
  H       0.135435     -4.136946      6.080503
  H      -0.802823     -3.987589      4.588626
  H      -2.915939     -4.652910      7.577505
  H      -2.665374     -6.391113      7.585320
  H      -0.776359     -4.214479      8.602991
  H      -1.440134     -5.594394      9.472962
  H       0.634403     -6.571644      9.060324
  H       1.019127     -5.430203      7.777128
  H      -0.832408     -7.854206      7.467587
  H       0.831558     -7.763355      6.890525
  H      -0.943632     -7.293798      5.116631
  H       0.307873     -6.077594      5.248783
  N      -4.321958     -3.179848      5.403267
  N      -4.429016     -2.364357      6.455474
  H      -5.163776     -2.639669      7.124917
  H      -4.465507     -1.364814      6.218012
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645512075424
  N      -3.067420     -3.545647      2.443730
  C      -2.659317     -4.445132      1.361435
  C      -2.606723     -5.873592      1.868987
  N      -3.783089     -6.176420      2.709684
  C      -5.048866     -6.246962      1.960112
  C      -6.195767     -5.989921      2.915821
  N      -5.981451     -4.717278      3.608733
  Mo     -4.010060     -4.314658      4.056736
  N      -2.727037     -5.583161      5.016137
  C      -3.387675     -6.881441      5.036693
  C      -3.547761     -7.358553      3.585265
  H      -4.386067     -6.843359      5.519611
  H      -2.815047     -7.636254      5.604728
  H      -4.383952     -8.066492      3.485667
  H      -2.633066     -7.870167      3.249589
  H      -7.119404     -5.984946      2.316016
  H      -6.291384     -6.847869      3.617816
  H      -5.036653     -5.452102      1.201715
  H      -5.158682     -7.219239      1.445087
  H      -1.648531     -4.207287      0.984349
  H      -3.334494     -4.362636      0.485384
  H      -1.733515     -5.985184      2.523912
  H      -2.512780     -6.590266      1.030790
  C      -2.618795      2.993786     -0.525750
  C      -3.265233      2.198890     -1.659006
  C      -4.753039      1.945862     -1.457681
  O      -5.020198      1.252687     -0.213672
  C      -4.812813     -0.103849     -0.244003
  O      -4.562561     -0.745892     -1.257584
  N      -4.948491     -0.612371      1.010484
  C      -4.573142     -1.969413      1.355035
  C      -3.187032     -2.114103      2.045581
  C      -2.069860     -1.666356      1.075543
  C      -0.754217     -1.439568      1.817149
  C      -0.863912     -0.201530      2.735669
  C      -2.329943      0.089696      3.104413
  C      -3.109094     -1.210995      3.311819
  C     -10.200961     -1.562447     11.503492
  C     -10.243472     -2.467629     10.272791
  C      -8.865591     -2.632307      9.662654
  O      -8.993106     -3.498764      8.508605
  C      -7.841183     -3.710589      7.808681
  O      -6.754712     -3.221110      8.122136
  N      -8.079791     -4.525931      6.751863
  C      -7.064131     -4.915969      5.791918
  C      -7.155450     -4.234442      4.395635
  C      -8.507174     -4.612955      3.752176
  C      -8.779416     -3.935438      2.403238
  C      -8.499096     -2.414085      2.448932
  C      -8.294080     -1.940469      3.886761
  C      -7.123761     -2.680532      4.542373
  C      -1.238422      3.050798      7.232654
  C      -1.864831      1.659311      7.155445
  C      -0.838727      0.609219      6.773438
  O      -1.512111     -0.665160      6.720803
  C      -0.736169     -1.713692      6.282390
  O       0.446885     -1.600712      5.969674
  N      -1.464042     -2.852928      6.247796
  C      -0.890976     -4.062572      5.687632
  C      -1.637008     -5.384616      5.986571
  C      -2.152526     -5.423564      7.441973
  C      -1.044696     -5.271897      8.496450
  C       0.221963     -6.093499      8.154103
  C      -0.070505     -7.151493      7.089436
  C      -0.554982     -6.510579      5.783135
  H      -3.105895      3.972637     -0.395681
  H      -1.552875      3.171548     -0.726086
  H      -2.694093      2.453938      0.429088
  H      -2.758452      1.229952     -1.786642
  H      -3.153777      2.738139     -2.614691
  H      -5.169699      1.362771     -2.290533
  H      -5.306086      2.890954     -1.360191
  H      -5.072472      0.061214      1.759725
  H      -4.589453     -2.548245      0.421767
  H      -5.329899     -2.396961      2.030320
  H      -1.962252     -2.376425      0.246342
  H      -2.386311     -0.722295      0.606070
  H       0.077442     -1.320373      1.107261
  H      -0.526524     -2.334999      2.418960
  H      -0.273421     -0.367433      3.649490
  H      -0.432202      0.680057      2.235882
  H      -2.802727      0.698377      2.317102
  H      -2.375356      0.690590      4.025848
  H      -2.607944     -1.789003      4.099654
  H      -4.122983     -1.006714      3.693179
  H      -9.829487     -0.558689     11.247826
  H      -9.540019     -1.975477     12.280287
  H     -11.201658     -1.447495     11.941560
  H     -10.923973     -2.047805      9.515037
  H     -10.638773     -3.459620     10.543209
  H      -8.159354     -3.084486     10.376467
  H      -8.447878     -1.665200      9.342292
  H      -9.036399     -4.841938      6.630540
  H      -7.107238     -6.008840      5.656235
  H      -6.087889     -4.666081      6.223315
  H      -8.611749     -5.705245      3.668703
  H      -9.290549     -4.296406      4.459553
  H      -9.829495     -4.123300      2.130249
  H      -8.170593     -4.400307      1.613571
  H      -7.590204     -2.180385      1.872352
  H      -9.317508     -1.856657      1.969141
  H      -9.220448     -2.086138      4.468220
  H      -8.089443     -0.858298      3.907305
  H      -7.069897     -2.403780      5.604406
  H      -6.187408     -2.332507      4.088810
  H      -1.985821      3.806449      7.510925
  H      -0.805793      3.346969      6.265059
  H      -0.433259      3.083700      7.982048
  H      -2.314740      1.388205      8.123841
  H      -2.678746      1.650434      6.412134
  H      -0.020761      0.561846      7.510518
  H      -0.390367      0.826652      5.791004
  H      -2.461242     -2.778783      6.458315
  H       0.132081     -4.133149      6.079093
  H      -0.806263     -3.982713      4.587405
  H      -2.920789     -4.647643      7.575179
  H      -2.670248     -6.385871      7.583417
  H      -0.781694     -4.208908      8.601224
  H      -1.446358     -5.588040      9.471726
  H       0.627861     -6.566716      9.060866
  H       1.014329     -5.425668      7.777871
  H      -0.837419     -7.849447      7.467649
  H       0.826765     -7.758729      6.891414
  H      -0.947771     -7.289764      5.116532
  H       0.304107     -6.073860      5.248651
  N      -4.325252     -3.175555      5.401790
  N      -4.432978     -2.357835      6.452163
  H      -5.167492     -2.632560      7.122219
  H      -4.470303     -1.358748      6.212654
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645540245618
  N      -3.078129     -3.531019      2.441062
  C      -2.671287     -4.430015      1.357756
  C      -2.619082     -5.858330      1.865206
  N      -3.795647     -6.160791      2.705596
  C      -5.061507     -6.231262      1.956860
  C      -6.207534     -5.975260      2.913743
  N      -5.993675     -4.703931      3.608462
  Mo     -4.021058     -4.298846      4.054067
  N      -2.735742     -5.566508      5.009963
  C      -3.397067     -6.864692      5.031815
  C      -3.559624     -7.342600      3.581248
  H      -4.395151     -6.824130      5.515117
  H      -2.824780     -7.619436      5.600311
  H      -4.396538     -8.049939      3.483516
  H      -2.646279     -7.855550      3.243838
  H      -7.131713     -5.969295      2.314833
  H      -6.302445     -6.834637      3.614366
  H      -5.049764     -5.436712      1.198184
  H      -5.171845     -7.203692      1.442113
  H      -1.660854     -4.192450      0.979855
  H      -3.347232     -4.346519      0.482382
  H      -1.746667     -5.969209      2.521291
  H      -2.524466     -6.575676      1.027643
  C      -2.538192      2.938807     -0.571444
  C      -3.192006      2.142698     -1.699612
  C      -4.686938      1.926331     -1.508605
  O      -4.980034      1.255424     -0.258242
  C      -4.793535     -0.104330     -0.267716
  O      -4.548800     -0.764904     -1.270650
  N      -4.942818     -0.592966      0.993236
  C      -4.581045     -1.948619      1.358355
  C      -3.193858     -2.098171      2.045034
  C      -2.074954     -1.653976      1.075132
  C      -0.759082     -1.437344      1.819430
  C      -0.861568     -0.195393      2.733040
  C      -2.325814      0.100661      3.106348
  C      -3.110579     -1.196989      3.312351
  C     -10.196139     -1.636185     11.555281
  C     -10.233440     -2.544273     10.326633
  C      -8.863647     -2.664583      9.688434
  O      -8.987711     -3.532668      8.535376
  C      -7.840450     -3.719926      7.820860
  O      -6.759582     -3.212986      8.124865
  N      -8.077076     -4.533440      6.762194
  C      -7.062501     -4.911475      5.796244
  C      -7.166030     -4.228568      4.401268
  C      -8.519916     -4.614728      3.766438
  C      -8.808752     -3.941284      2.418559
  C      -8.511644     -2.423222      2.450067
  C      -8.311358     -1.939821      3.885141
  C      -7.143167     -2.674676      4.549946
  C      -1.243424      3.061753      7.259788
  C      -1.871676      1.671914      7.167459
  C      -0.846637      0.624134      6.777602
  O      -1.523569     -0.647898      6.709180
  C      -0.744777     -1.697277      6.278922
  O       0.440109     -1.585229      5.972294
  N      -1.471855     -2.837150      6.246178
  C      -0.899707     -4.045694      5.681740
  C      -1.645271     -5.367933      5.979622
  C      -2.158788     -5.407898      7.435560
  C      -1.049370     -5.257963      8.488664
  C       0.214616     -6.083743      8.145596
  C      -0.080898     -7.139027      7.079164
  C      -0.564021     -6.494399      5.774475
  H      -3.002680      3.930977     -0.461198
  H      -1.466246      3.087648     -0.762995
  H      -2.636481      2.415432      0.390479
  H      -2.706382      1.160805     -1.808604
  H      -3.059902      2.665881     -2.661562
  H      -5.109726      1.342171     -2.337619
  H      -5.219075      2.884910     -1.428022
  H      -5.059149      0.093413      1.732102
  H      -4.607715     -2.542513      0.434851
  H      -5.339616     -2.356534      2.043683
  H      -1.971868     -2.361547      0.243271
  H      -2.384717     -0.706090      0.609169
  H       0.076172     -1.327836      1.112154
  H      -0.541538     -2.332611      2.425309
  H      -0.266837     -0.357862      3.644706
  H      -0.430742      0.682788      2.226421
  H      -2.798612      0.712978      2.321744
  H      -2.366840      0.700129      4.028949
  H      -2.612180     -1.778647      4.099104
  H      -4.123164     -0.987353      3.694119
  H      -9.862854     -0.621171     11.291548
  H      -9.506881     -2.026145     12.319293
  H     -11.191266     -1.553413     12.012867
  H     -10.942834     -2.148934      9.582317
  H     -10.589692     -3.548471     10.606082
  H      -8.129051     -3.095524     10.386510
  H      -8.483040     -1.684330      9.361508
  H      -9.028659     -4.868062      6.651988
  H      -7.095015     -6.004440      5.658739
  H      -6.086531     -4.652790      6.223224
  H      -8.620071     -5.707721      3.686071
  H      -9.297770     -4.299334      4.480371
  H      -9.866451     -4.117796      2.167651
  H      -8.223255     -4.417734      1.618251
  H      -7.597326     -2.205415      1.875683
  H      -9.322329     -1.862813      1.960719
  H      -9.240489     -2.083525      4.462854
  H      -8.108641     -0.857198      3.899628
  H      -7.099585     -2.399421      5.612953
  H      -6.204216     -2.322012      4.105501
  H      -1.990282      3.815018      7.545988
  H      -0.810193      3.367895      6.295590
  H      -0.438486      3.086201      8.009753
  H      -2.324812      1.392291      8.131871
  H      -2.683779      1.671983      6.421976
  H      -0.030760      0.565737      7.516152
  H      -0.394304      0.851098      5.799116
  H      -2.470654     -2.761728      6.448688
  H       0.123754     -4.117197      6.071939
  H      -0.815893     -3.962367      4.581641
  H      -2.926240     -4.631699      7.572122
  H      -2.676794     -6.370082      7.576800
  H      -0.783599     -4.195497      8.591372
  H      -1.450998     -5.571332      9.464822
  H       0.617957     -6.560064      9.051911
  H       1.009769     -5.418113      7.771314
  H      -0.848710     -7.836245      7.456767
  H       0.814933     -7.747904      6.879389
  H      -0.957416     -7.270835      5.104996
  H       0.296085     -6.056807      5.242281
  N      -4.336575     -3.160951      5.400352
  N      -4.445248     -2.338393      6.446950
  H      -5.176661     -2.613186      7.120519
  H      -4.486084     -1.340626      6.202832
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645551378583
  N      -3.086520     -3.521555      2.440233
  C      -2.680819     -4.420276      1.356292
  C      -2.628624     -5.848724      1.863185
  N      -3.804630     -6.151488      2.704099
  C      -5.071098     -6.222443      1.956540
  C      -6.216192     -5.967282      2.914869
  N      -6.002437     -4.696304      3.610190
  Mo     -4.029050     -4.289241      4.053450
  N      -2.742560     -5.556316      5.007451
  C      -3.403430     -6.854881      5.029939
  C      -3.567477     -7.333185      3.579664
  H      -4.401223     -6.813730      5.513738
  H      -2.830743     -7.609242      5.598510
  H      -4.404496     -8.040584      3.483156
  H      -2.654672     -7.846330      3.241025
  H      -7.141126     -5.961346      2.317051
  H      -6.309908     -6.827247      3.614942
  H      -5.060500     -5.428009      1.197702
  H      -5.181605     -7.194934      1.441944
  H      -1.670562     -4.182904      0.977870
  H      -3.357296     -4.335947      0.481389
  H      -1.755956     -5.959618      2.518965
  H      -2.534341     -6.565971      1.025508
  C      -2.488300      2.909255     -0.603698
  C      -3.143928      2.108397     -1.727440
  C      -4.642664      1.912088     -1.544239
  O      -4.951835      1.256516     -0.289543
  C      -4.778866     -0.104994     -0.284544
  O      -4.537027     -0.778041     -1.279826
  N      -4.937005     -0.579528      0.980843
  C      -4.585086     -1.934137      1.359755
  C      -3.198056     -2.087870      2.045454
  C      -2.076922     -1.647009      1.076695
  C      -0.761291     -1.437449      1.823552
  C      -0.859225     -0.193163      2.734258
  C      -2.322385      0.107056      3.108965
  C      -3.112386     -1.187650      3.313384
  C     -10.199017     -1.682734     11.589082
  C     -10.231873     -2.590992     10.360473
  C      -8.867735     -2.681968      9.705467
  O      -8.988196     -3.550387      8.552238
  C      -7.843325     -3.722187      7.829859
  O      -6.766671     -3.202939      8.128140
  N      -8.077491     -4.535154      6.770257
  C      -7.062626     -4.906092      5.801844
  C      -7.173858     -4.224594      4.406693
  C      -8.529310     -4.615904      3.778036
  C      -8.826677     -3.947033      2.429453
  C      -8.518918     -2.431431      2.449746
  C      -8.321503     -1.938752      3.882041
  C      -7.155880     -2.670806      4.554315
  C      -1.247289      3.068247      7.277264
  C      -1.876102      1.679011      7.180080
  C      -0.852847      0.632762      6.782033
  O      -1.531056     -0.638347      6.707455
  C      -0.751214     -1.687784      6.279631
  O       0.434405     -1.575734      5.976082
  N      -1.478068     -2.828033      6.245504
  C      -0.906313     -4.034664      5.676279
  C      -1.649293     -5.358201      5.974134
  C      -2.158325     -5.401060      7.431537
  C      -1.045487     -5.251699      8.481049
  C       0.216959     -6.078270      8.134096
  C      -0.081571     -7.131072      7.066014
  C      -0.567733     -6.483568      5.764011
  H      -2.940162      3.908840     -0.509133
  H      -1.412967      3.041319     -0.788444
  H      -2.601211      2.398955      0.363647
  H      -2.669614      1.119508     -1.821871
  H      -2.999042      2.619132     -2.694209
  H      -5.067440      1.325540     -2.370541
  H      -5.163591      2.877736     -1.475835
  H      -5.047607      0.115511      1.712501
  H      -4.618709     -2.537899      0.442909
  H      -5.345359     -2.328232      2.051055
  H      -1.976565     -2.353078      0.243307
  H      -2.381586     -0.696407      0.612939
  H       0.076820     -1.334577      1.118691
  H      -0.551447     -2.332840      2.432079
  H      -0.263026     -0.354319      3.645163
  H      -0.427735      0.682671      2.224133
  H      -2.793442      0.722204      2.325460
  H      -2.361154      0.705395      4.032391
  H      -2.617807     -1.771591      4.100694
  H      -4.124701     -0.973527      3.693456
  H      -9.890497     -0.660797     11.321960
  H      -9.492548     -2.058267     12.344548
  H     -11.190124     -1.621240     12.058592
  H     -10.958654     -2.210841      9.625076
  H     -10.562962     -3.602708     10.643748
  H      -8.115901     -3.098785     10.393598
  H      -8.511490     -1.693460      9.375766
  H      -9.025295     -4.882365      6.666688
  H      -7.087970     -5.999293      5.664559
  H      -6.087319     -4.640849      6.226243
  H      -8.627276     -5.709381      3.701501
  H      -9.304163     -4.299918      4.495001
  H      -9.887984     -4.117124      2.189387
  H      -8.252663     -4.431465      1.625619
  H      -7.600252     -2.226293      1.877738
  H      -9.323663     -1.869493      1.952401
  H      -9.252658     -2.078067      4.457651
  H      -8.117735     -0.856272      3.890510
  H      -7.118785     -2.395026      5.617411
  H      -6.214958     -2.316592      4.115217
  H      -1.992842      3.820080      7.570522
  H      -0.817935      3.379383      6.312930
  H      -0.439336      3.088755      8.024117
  H      -2.326592      1.394946      8.144439
  H      -2.690423      1.683233      6.437045
  H      -0.035201      0.568985      7.518153
  H      -0.402512      0.865048      5.803793
  H      -2.477657     -2.752306      6.444044
  H       0.118380     -4.105629      6.063272
  H      -0.825906     -3.948495      4.576077
  H      -2.925827     -4.625652      7.572178
  H      -2.675037     -6.363884      7.573129
  H      -0.778857     -4.189332      8.582380
  H      -1.444263     -5.564355      9.458620
  H       0.621229     -6.556986      9.038720
  H       1.012205     -5.412696      7.759889
  H      -0.848481     -7.828996      7.444131
  H       0.813612     -7.739735      6.862610
  H      -0.962246     -7.258408      5.093352
  H       0.291112     -6.044202      5.231209
  N      -4.344698     -3.152051      5.400405
  N      -4.453963     -2.326846      6.444908
  H      -5.185668     -2.600154      7.118599
  H      -4.494829     -1.329767      6.198126
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645561546209
  N      -3.098100     -3.511040      2.437870
  C      -2.692748     -4.409835      1.353928
  C      -2.640098     -5.838365      1.860613
  N      -3.815146     -6.141729      2.702340
  C      -5.082124     -6.214738      1.955789
  C      -6.226483     -5.961392      2.915642
  N      -6.014183     -4.689913      3.610609
  Mo     -4.040790     -4.278538      4.051182
  N      -2.752401     -5.543670      5.004685
  C      -3.411261     -6.843356      5.028258
  C      -3.576189     -7.322743      3.578395
  H      -4.408754     -6.803090      5.512682
  H      -2.836955     -7.596396      5.596861
  H      -4.412944     -8.030650      3.483412
  H      -2.663579     -7.835665      3.238881
  H      -7.152455     -5.957204      2.319412
  H      -6.317550     -6.821462      3.615880
  H      -5.073560     -5.420383      1.196794
  H      -5.191591     -7.187453      1.441422
  H      -1.682403     -4.172692      0.975702
  H      -3.369112     -4.325179      0.478952
  H      -1.766784     -5.949118      2.515576
  H      -2.546338     -6.555494      1.022781
  C      -2.428808      2.878139     -0.643773
  C      -3.088672      2.071892     -1.761152
  C      -4.590965      1.897986     -1.584292
  O      -4.915856      1.260082     -0.324415
  C      -4.760491     -0.103369     -0.303815
  O      -4.524157     -0.790384     -1.290802
  N      -4.928740     -0.562037      0.966278
  C      -4.589508     -1.915770      1.360124
  C      -3.202787     -2.076358      2.044661
  C      -2.078499     -1.639977      1.077683
  C      -0.763209     -1.437899      1.827389
  C      -0.856363     -0.191663      2.735815
  C      -2.318462      0.113779      3.110683
  C      -3.114060     -1.177704      3.313536
  C     -10.189512     -1.734692     11.628340
  C     -10.222057     -2.641221     10.398468
  C      -8.865427     -2.705502      9.724922
  O      -8.985668     -3.572359      8.570490
  C      -7.844629     -3.729849      7.838713
  O      -6.771323     -3.199720      8.130043
  N      -8.078465     -4.541668      6.778218
  C      -7.064823     -4.905487      5.805910
  C      -7.184660     -4.223402      4.411732
  C      -8.541628     -4.619588      3.789212
  C      -8.848739     -3.953662      2.441028
  C      -8.526271     -2.441680      2.450415
  C      -8.334177     -1.939789      3.880196
  C      -7.171990     -2.670029      4.560583
  C      -1.253010      3.075957      7.301085
  C      -1.883418      1.688148      7.194391
  C      -0.861353      0.643181      6.790442
  O      -1.541181     -0.626528      6.707060
  C      -0.760177     -1.676103      6.282130
  O       0.427112     -1.564847      5.985179
  N      -1.487940     -2.815832      6.242981
  C      -0.916125     -4.020752      5.670032
  C      -1.656555     -5.345373      5.968429
  C      -2.161816     -5.390142      7.427086
  C      -1.046185     -5.241232      8.473659
  C       0.215230     -6.067834      8.123209
  C      -0.085985     -7.119183      7.054396
  C      -0.574544     -6.469666      5.754397
  H      -2.865419      3.885970     -0.566805
  H      -1.350181      2.990570     -0.822197
  H      -2.556925      2.383505      0.329821
  H      -2.627222      1.075546     -1.840017
  H      -2.931331      2.568281     -2.733397
  H      -5.019458      1.308711     -2.406691
  H      -5.099082      2.871266     -1.528737
  H      -5.030972      0.142618      1.689978
  H      -4.632682     -2.530338      0.450941
  H      -5.351669     -2.292833      2.058585
  H      -1.980737     -2.344867      0.243096
  H      -2.377126     -0.686684      0.615593
  H       0.077580     -1.341287      1.124874
  H      -0.560999     -2.333763      2.437929
  H      -0.259766     -0.352578      3.646469
  H      -0.422823      0.681728      2.223236
  H      -2.786663      0.731587      2.327492
  H      -2.355297      0.711338      4.034678
  H      -2.622760     -1.764172      4.100914
  H      -4.125995     -0.959470      3.692397
  H      -9.903962     -0.706666     11.359055
  H      -9.465843     -2.098190     12.373333
  H     -11.175085     -1.692765     12.111444
  H     -10.965794     -2.273548      9.673767
  H     -10.530119     -3.659496     10.684234
  H      -8.096912     -3.110476     10.401488
  H      -8.531756     -1.709611      9.393630
  H      -9.022724     -4.900472      6.682095
  H      -7.084490     -5.998659      5.667201
  H      -6.089522     -4.635271      6.226991
  H      -8.636792     -5.713542      3.714929
  H      -9.313467     -4.304707      4.509886
  H      -9.914433     -4.114437      2.214220
  H      -8.288861     -4.446372      1.632338
  H      -7.600374     -2.252564      1.884614
  H      -9.321047     -1.876039      1.941401
  H      -9.268150     -2.074367      4.452421
  H      -8.128596     -0.857649      3.883263
  H      -7.142437     -2.395305      5.624159
  H      -6.228845     -2.313566      4.127951
  H      -1.998097      3.826991      7.597514
  H      -0.821530      3.392228      6.339369
  H      -0.446411      3.090879      8.049537
  H      -2.335009      1.398479      8.156576
  H      -2.697196      1.698447      6.450793
  H      -0.044147      0.573362      7.526464
  H      -0.410198      0.881215      5.813878
  H      -2.488486     -2.739365      6.436256
  H       0.109615     -4.090561      6.054269
  H      -0.838939     -3.932808      4.569659
  H      -2.929080     -4.615044      7.570627
  H      -2.677708     -6.353294      7.569328
  H      -0.779208     -4.178912      8.574497
  H      -1.442516     -5.554078      9.452188
  H       0.621270     -6.547677      9.026418
  H       1.009852     -5.402083      7.747983
  H      -0.852479     -7.817213      7.433182
  H       0.808487     -7.727973      6.848247
  H      -0.969642     -7.243473      5.082849
  H       0.283295     -6.028858      5.221141
  N      -4.356645     -3.141465      5.398092
  N      -4.465606     -2.312445      6.439696
  H      -5.194982     -2.585293      7.116149
  H      -4.510699     -1.316674      6.188770
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645572994972
  N      -3.109678     -3.503388      2.434073
  C      -2.706211     -4.402327      1.349609
  C      -2.651776     -5.831035      1.855746
  N      -3.824337     -6.135865      2.700086
  C      -5.092659     -6.212274      1.955935
  C      -6.235243     -5.961757      2.918687
  N      -6.024861     -4.688702      3.611656
  Mo     -4.051782     -4.271441      4.047731
  N      -2.762349     -5.534170      5.002624
  C      -3.417932     -6.835572      5.026298
  C      -3.581733     -7.315976      3.576527
  H      -4.415605     -6.797825      5.510509
  H      -2.841669     -7.586808      5.595200
  H      -4.416581     -8.026215      3.482141
  H      -2.667747     -7.826295      3.236895
  H      -7.163274     -5.961376      2.325725
  H      -6.321153     -6.821225      3.620207
  H      -5.087858     -5.417773      1.196989
  H      -5.200494     -7.185262      1.441791
  H      -1.696311     -4.165365      0.970182
  H      -3.383746     -4.317564      0.475501
  H      -1.776402     -5.941651      2.507992
  H      -2.559733     -6.547522      1.017151
  C      -2.383966      2.864678     -0.670961
  C      -3.046606      2.053815     -1.783330
  C      -4.550875      1.893868     -1.610355
  O      -4.885385      1.267897     -0.346987
  C      -4.744671     -0.096990     -0.316643
  O      -4.513663     -0.793287     -1.298332
  N      -4.920409     -0.545031      0.956373
  C      -4.592441     -1.898841      1.359579
  C      -3.206078     -2.067768      2.042845
  C      -2.078542     -1.636132      1.077786
  C      -0.763254     -1.441788      1.829865
  C      -0.851155     -0.194949      2.737991
  C      -2.312101      0.116829      3.112245
  C      -3.113828     -1.171164      3.313009
  C     -10.183144     -1.764827     11.654910
  C     -10.215201     -2.671601     10.425170
  C      -8.864087     -2.717476      9.739160
  O      -8.983010     -3.585231      8.585223
  C      -7.844738     -3.732158      7.846915
  O      -6.775123     -3.190513      8.130958
  N      -8.076823     -4.546595      6.788050
  C      -7.063982     -4.904671      5.812813
  C      -7.194289     -4.226507      4.417566
  C      -8.552822     -4.631331      3.804061
  C      -8.871744     -3.974570      2.453683
  C      -8.529685     -2.467811      2.443626
  C      -8.346535     -1.948258      3.868145
  C      -7.188885     -2.673200      4.562572
  C      -1.252202      3.080930      7.324971
  C      -1.885484      1.694944      7.211971
  C      -0.865960      0.650079      6.801325
  O      -1.547799     -0.618118      6.713134
  C      -0.767497     -1.667829      6.287616
  O       0.421390     -1.558189      5.996894
  N      -1.498125     -2.805586      6.239175
  C      -0.926527     -4.008966      5.662962
  C      -1.663418     -5.335216      5.962853
  C      -2.164371     -5.381846      7.422996
  C      -1.045812     -5.232158      8.466294
  C       0.215695     -6.056687      8.111616
  C      -0.087173     -7.107459      7.042638
  C      -0.580042     -6.457363      5.744529
  H      -2.809951      3.877956     -0.607154
  H      -1.303249      2.963484     -0.844761
  H      -2.522575      2.381930      0.307169
  H      -2.593115      1.052945     -1.851330
  H      -2.881464      2.539826     -2.759490
  H      -4.981787      1.302446     -2.429907
  H      -5.051030      2.871737     -1.563257
  H      -5.014657      0.165983      1.674954
  H      -4.644894     -2.520633      0.455893
  H      -5.355701     -2.261909      2.064037
  H      -1.983327     -2.339918      0.242063
  H      -2.371208     -0.680249      0.617309
  H       0.079468     -1.350123      1.129052
  H      -0.567800     -2.338928      2.440845
  H      -0.255370     -0.357938      3.648836
  H      -0.413856      0.676370      2.225100
  H      -2.776376      0.737777      2.329186
  H      -2.346925      0.713225      4.037051
  H      -2.625681     -1.760512      4.100119
  H      -4.125307     -0.948999      3.690893
  H      -9.914306     -0.733018     11.382928
  H      -9.447331     -2.118461     12.392714
  H     -11.164417     -1.736437     12.147638
  H     -10.970566     -2.313680      9.707659
  H     -10.506931     -3.693935     10.713580
  H      -8.084002     -3.112119     10.408466
  H      -8.547104     -1.716924      9.405447
  H      -9.017218     -4.917278      6.699374
  H      -7.076503     -5.998195      5.675866
  H      -6.089066     -4.626687      6.229492
  H      -8.644480     -5.726123      3.736883
  H      -9.321405     -4.315179      4.527660
  H      -9.942784     -4.123625      2.244692
  H      -8.329908     -4.480903      1.641213
  H      -7.593432     -2.301519      1.887749
  H      -9.309591     -1.899379      1.915141
  H      -9.284368     -2.074756      4.435958
  H      -8.138585     -0.866638      3.860291
  H      -7.170125     -2.395826      5.625743
  H      -6.242993     -2.314974      4.137484
  H      -1.995846      3.832424      7.623772
  H      -0.819135      3.400107      6.364917
  H      -0.446288      3.090725      8.074241
  H      -2.336011      1.401078      8.173393
  H      -2.700371      1.710662      6.469704
  H      -0.047439      0.575789      7.535403
  H      -0.416646      0.892049      5.824787
  H      -2.499411     -2.727495      6.427889
  H       0.100670     -4.076715      6.043423
  H      -0.853924     -3.920310      4.562250
  H      -2.931931     -4.607507      7.568799
  H      -2.678682     -6.345653      7.566306
  H      -0.779929     -4.169570      8.567124
  H      -1.438796     -5.546311      9.445780
  H       0.625140     -6.536691      9.013174
  H       1.008245     -5.389539      7.734481
  H      -0.852237     -7.806440      7.422597
  H       0.807365     -7.715156      6.833624
  H      -0.975300     -7.231424      5.073361
  H       0.275665     -6.014668      5.209399
  N      -4.368449     -3.133088      5.393255
  N      -4.477908     -2.298695      6.430426
  H      -5.205537     -2.569864      7.109368
  H      -4.526064     -1.304489      6.174166
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645597298363
  N      -3.123554     -3.495522      2.427130
  C      -2.723718     -4.395254      1.341993
  C      -2.667377     -5.824080      1.847824
  N      -3.836580     -6.130136      2.696042
  C      -5.106753     -6.210880      1.955158
  C      -6.246726     -5.963314      2.921724
  N      -6.038783     -4.687422      3.610669
  Mo     -4.065911     -4.263446      4.041097
  N      -2.776192     -5.523307      4.998743
  C      -3.428163     -6.826522      5.023030
  C      -3.589467     -7.308721      3.573485
  H      -4.426314     -6.791992      5.506514
  H      -2.849771     -7.575378      5.592790
  H      -4.421476     -8.022316      3.479434
  H      -2.673122     -7.815221      3.234692
  H      -7.177788     -5.968810      2.333728
  H      -6.325243     -6.821156      3.625975
  H      -5.106633     -5.416309      1.196185
  H      -5.212699     -7.184294      1.441496
  H      -1.714493     -4.159346      0.960339
  H      -3.403223     -4.310330      0.469392
  H      -1.789047     -5.934757      2.496074
  H      -2.578170     -6.539836      1.008263
  C      -2.332421      2.855011     -0.693095
  C      -2.998441      2.041256     -1.801308
  C      -4.504638      1.896244     -1.632748
  O      -4.848900      1.281272     -0.366624
  C      -4.725327     -0.085145     -0.328410
  O      -4.500771     -0.789687     -1.305642
  N      -4.910103     -0.523827      0.946762
  C      -4.594914     -1.878262      1.358059
  C      -3.208518     -2.058829      2.038506
  C      -2.077309     -1.633422      1.075320
  C      -0.761649     -1.448908      1.829694
  C      -0.842230     -0.201631      2.737865
  C      -2.301517      0.118576      3.111826
  C      -3.110377     -1.165282      3.310476
  C     -10.165474     -1.802248     11.688612
  C     -10.199645     -2.708009     10.458101
  C      -8.855605     -2.735067      9.757430
  O      -8.974721     -3.603085      8.603681
  C      -7.840677     -3.737913      7.856701
  O      -6.775331     -3.182698      8.130911
  N      -8.071334     -4.556192      6.800434
  C      -7.060652     -4.905782      5.820028
  C      -7.206127     -4.231696      4.424113
  C      -8.566887     -4.648050      3.823509
  C      -8.902342     -4.004983      2.469697
  C      -8.522011     -2.509479      2.428288
  C      -8.357748     -1.960962      3.843933
  C      -7.211008     -2.678641      4.564976
  C      -1.249452      3.089195      7.342978
  C      -1.887211      1.705651      7.225487
  C      -0.870154      0.658410      6.814243
  O      -1.554843     -0.607901      6.724353
  C      -0.777145     -1.658366      6.296328
  O       0.413960     -1.552336      6.013774
  N      -1.513278     -2.792105      6.234532
  C      -0.942879     -3.994388      5.655296
  C      -1.676149     -5.322333      5.957305
  C      -2.175450     -5.369019      7.418057
  C      -1.056094     -5.216834      8.460132
  C       0.207497     -6.037062      8.103417
  C      -0.094098     -7.089714      7.035894
  C      -0.590741     -6.442202      5.737799
  H      -2.745974      3.874152     -0.642320
  H      -1.249512      2.938473     -0.861203
  H      -2.482999      2.384090      0.289035
  H      -2.553769      1.035692     -1.859294
  H      -2.824788      2.517348     -2.780852
  H      -4.938234      1.303655     -2.450005
  H      -4.996170      2.878848     -1.593265
  H      -4.994101      0.192864      1.660999
  H      -4.659450     -2.506881      0.460040
  H      -5.358275     -2.225704      2.070096
  H      -1.985385     -2.336005      0.238344
  H      -2.362525     -0.674499      0.616583
  H       0.082858     -1.363242      1.130322
  H      -0.574190     -2.347775      2.440703
  H      -0.247502     -0.367817      3.648874
  H      -0.399750      0.667052      2.224958
  H      -2.761051      0.743403      2.329087
  H      -2.333200      0.713505      4.037647
  H      -2.624392     -1.758492      4.095999
  H      -4.120797     -0.939139      3.688932
  H      -9.913910     -0.766649     11.414547
  H      -9.416194     -2.146653     12.417161
  H     -11.141091     -1.787752     12.193012
  H     -10.967573     -2.358812      9.749695
  H     -10.474906     -3.734373     10.748371
  H      -8.063014     -3.119351     10.417949
  H      -8.556174     -1.729814      9.421553
  H      -9.006879     -4.941051      6.721322
  H      -7.063433     -5.999557      5.684471
  H      -6.086112     -4.617522      6.230301
  H      -8.654791     -5.743908      3.767301
  H      -9.330369     -4.328486      4.550980
  H      -9.982047     -4.128885      2.290823
  H      -8.394089     -4.535849      1.651310
  H      -7.567020     -2.383584      1.893963
  H      -9.272281     -1.935512      1.864136
  H      -9.303810     -2.073264      4.401118
  H      -8.144370     -0.880734      3.818930
  H      -7.214074     -2.398342      5.627658
  H      -6.258821     -2.317876      4.156655
  H      -1.991840      3.843329      7.638144
  H      -0.809881      3.407343      6.385526
  H      -0.447672      3.094958      8.096689
  H      -2.339859      1.410704      8.185592
  H      -2.700911      1.725544      6.482035
  H      -0.052147      0.582016      7.548622
  H      -0.420372      0.900363      5.837837
  H      -2.515412     -2.709914      6.416780
  H       0.085955     -4.059730      6.031322
  H      -0.875921     -3.905933      4.554114
  H      -2.943809     -4.595394      7.563204
  H      -2.688130     -6.333482      7.562636
  H      -0.793209     -4.153598      8.561858
  H      -1.446911     -5.533393      9.439733
  H       0.620937     -6.514739      9.004367
  H       0.996754     -5.367501      7.723655
  H      -0.857454     -7.789864      7.417230
  H       0.801575     -7.695491      6.826337
  H      -0.985150     -7.218520      5.068699
  H       0.262794     -5.998405      5.200134
  N      -4.384056     -3.123180      5.384341
  N      -4.494399     -2.280157      6.414419
  H      -5.218938     -2.549449      7.097448
  H      -4.550101     -1.288698      6.149263
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645598288590
  N      -3.138170     -3.490827      2.418137
  C      -2.741646     -4.392362      1.333310
  C      -2.683575     -5.821095      1.839687
  N      -3.849079     -6.127863      2.692439
  C      -5.120961     -6.214028      1.954675
  C      -6.258445     -5.969046      2.924705
  N      -6.053390     -4.689330      3.608086
  Mo     -4.081324     -4.257750      4.032641
  N      -2.790493     -5.513259      4.994604
  C      -3.437489     -6.818893      5.020842
  C      -3.597177     -7.304084      3.571848
  H      -4.435661     -6.789215      5.504677
  H      -2.855223     -7.564352      5.590950
  H      -4.426763     -8.020652      3.479362
  H      -2.678833     -7.807350      3.233869
  H      -7.192592     -5.981680      2.341930
  H      -6.329038     -6.824215      3.632861
  H      -5.125645     -5.419667      1.195406
  H      -5.224447     -7.188124      1.441890
  H      -1.732820     -4.158053      0.949857
  H      -3.422601     -4.307970      0.461742
  H      -1.801741     -5.932099      2.483075
  H      -2.598126     -6.536309      0.999220
  C      -2.285151      2.856998     -0.703304
  C      -2.952419      2.041299     -1.809304
  C      -4.459857      1.906111     -1.645309
  O      -4.811328      1.297701     -0.378089
  C      -4.704999     -0.070189     -0.336871
  O      -4.486665     -0.779463     -1.312014
  N      -4.899398     -0.503687      0.938841
  C      -4.596352     -1.859574      1.354420
  C      -3.209889     -2.053356      2.031699
  C      -2.074817     -1.635007      1.070361
  C      -0.758819     -1.458873      1.826689
  C      -0.832645     -0.211221      2.734934
  C      -2.290426      0.117422      3.107755
  C      -3.105201     -1.162885      3.305371
  C     -10.138555     -1.830007     11.718348
  C     -10.179346     -2.732599     10.485584
  C      -8.840880     -2.751063      9.774162
  O      -8.963469     -3.617443      8.619545
  C      -7.833663     -3.745493      7.865239
  O      -6.770845     -3.180605      8.130020
  N      -8.064732     -4.567852      6.812165
  C      -7.057422     -4.910858      5.826125
  C      -7.218189     -4.240461      4.429987
  C      -8.580881     -4.668038      3.842265
  C      -8.931333     -4.038103      2.485222
  C      -8.512641     -2.555616      2.414067
  C      -8.369454     -1.978007      3.820084
  C      -7.233378     -2.687788      4.567052
  C      -1.250879      3.098122      7.356083
  C      -1.892620      1.716787      7.234744
  C      -0.876932      0.666869      6.825916
  O      -1.563242     -0.598275      6.737447
  C      -0.788389     -1.649044      6.305311
  O       0.405101     -1.546765      6.031874
  N      -1.530563     -2.777936      6.227361
  C      -0.960561     -3.979625      5.647266
  C      -1.690074     -5.309220      5.952038
  C      -2.189112     -5.354648      7.413046
  C      -1.070157     -5.200075      8.455200
  C       0.195997     -6.015613      8.097519
  C      -0.103483     -7.071004      7.032062
  C      -0.602026     -6.426534      5.733014
  H      -2.688113      3.880863     -0.663840
  H      -1.200316      2.927545     -0.864787
  H      -2.447252      2.395881      0.281652
  H      -2.513413      1.032689     -1.860051
  H      -2.771807      2.510277     -2.791006
  H      -4.894492      1.313153     -2.461709
  H      -4.945803      2.891726     -1.610622
  H      -4.972272      0.216350      1.650962
  H      -4.673679     -2.492776      0.460836
  H      -5.358990     -2.192665      2.073963
  H      -1.985448     -2.337450      0.233141
  H      -2.352842     -0.673884      0.611904
  H       0.086846     -1.378348      1.128157
  H      -0.578049     -2.359233      2.437525
  H      -0.239753     -0.380919      3.646556
  H      -0.384297      0.654856      2.222731
  H      -2.745011      0.745112      2.324487
  H      -2.319333      0.711586      4.034105
  H      -2.619341     -1.759461      4.088461
  H      -4.114350     -0.934372      3.685872
  H      -9.895195     -0.792412     11.444467
  H      -9.380469     -2.172300     12.438731
  H     -11.109328     -1.822169     12.232124
  H     -10.954710     -2.384331      9.784872
  H     -10.447865     -3.760933     10.775170
  H      -8.040933     -3.131619     10.427903
  H      -8.550182     -1.743315      9.438064
  H      -8.996320     -4.963937      6.742222
  H      -7.052558     -6.004789      5.691817
  H      -6.082707     -4.613958      6.229579
  H      -8.665110     -5.764823      3.796552
  H      -9.339812     -4.345408      4.573088
  H     -10.017944     -4.135985      2.334311
  H      -8.454999     -4.591962      1.663021
  H      -7.538815     -2.470058      1.906137
  H      -9.230017     -1.977969      1.812208
  H      -9.323669     -2.077007      4.365891
  H      -8.150828     -0.899435      3.778516
  H      -7.257278     -2.404631      5.628803
  H      -6.275956     -2.324075      4.174238
  H      -1.993186      3.855698      7.642397
  H      -0.800576      3.412774      6.402445
  H      -0.456608      3.101451      8.117677
  H      -2.348587      1.421631      8.193231
  H      -2.703992      1.739379      6.488841
  H      -0.059654      0.591419      7.561136
  H      -0.426823      0.906770      5.849088
  H      -2.533280     -2.691557      6.404227
  H       0.069531     -4.041684      6.019923
  H      -0.898555     -3.893190      4.545540
  H      -2.957904     -4.581045      7.555743
  H      -2.700992     -6.319301      7.558929
  H      -0.810533     -4.136220      8.558851
  H      -1.459755     -5.519799      9.434279
  H       0.613646     -6.489887      8.998301
  H       0.981629     -5.343630      7.714502
  H      -0.866260     -7.771473      7.414114
  H       0.793247     -7.675472      6.823530
  H      -0.994026     -7.205482      5.065474
  H       0.250062     -5.981523      5.194087
  N      -4.401210     -3.114565      5.372357
  N      -4.511310     -2.262455      6.395118
  H      -5.232221     -2.529934      7.082827
  H      -4.577533     -1.274308      6.119984
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645589285200
  N      -3.111421     -3.514543      2.430546
  C      -2.711977     -4.414139      1.344906
  C      -2.657313     -5.842966      1.851539
  N      -3.827870     -6.147083      2.699344
  C      -5.096975     -6.225898      1.956853
  C      -6.239100     -5.973823      2.919540
  N      -6.029564     -4.698164      3.607131
  Mo     -4.055614     -4.280461      4.043624
  N      -2.767770     -5.540601      5.002356
  C      -3.420905     -6.843266      5.026936
  C      -3.583263     -7.325348      3.577653
  H      -4.418558     -6.807979      5.511361
  H      -2.842296     -7.592937      5.595547
  H      -4.416629     -8.037373      3.483483
  H      -2.667985     -7.834083      3.239202
  H      -7.167760     -5.976177      2.327676
  H      -6.323249     -6.830569      3.624764
  H      -5.092885     -5.432559      1.196847
  H      -5.204536     -7.199570      1.443915
  H      -1.703010     -4.178309      0.962557
  H      -3.391833     -4.329068      0.472569
  H      -1.779803     -5.954508      2.500753
  H      -2.568697     -6.559347      1.012399
  C      -2.420483      2.899742     -0.639581
  C      -3.078578      2.087785     -1.753813
  C      -4.580085      1.910254     -1.575616
  O      -4.901496      1.272922     -0.314671
  C      -4.754170     -0.091412     -0.295350
  O      -4.523430     -0.779447     -1.282828
  N      -4.927392     -0.549745      0.974389
  C      -4.593643     -1.904523      1.369336
  C      -3.204014     -2.077140      2.044628
  C      -2.079272     -1.641992      1.077903
  C      -0.762060     -1.448689      1.827177
  C      -0.848360     -0.205073      2.739735
  C      -2.308746      0.104357      3.118914
  C      -3.106669     -1.186225      3.318266
  C     -10.150558     -1.732802     11.655769
  C     -10.196003     -2.637890     10.425131
  C      -8.848051     -2.695622      9.733873
  O      -8.978188     -3.563513      8.581408
  C      -7.844084     -3.716428      7.838427
  O      -6.772025     -3.176821      8.116116
  N      -8.080969     -4.537368      6.785697
  C      -7.070346     -4.901689      5.810389
  C      -7.199230     -4.233145      4.409796
  C      -8.557429     -4.642507      3.798306
  C      -8.871157     -4.007462      2.434867
  C      -8.470873     -2.518298      2.382693
  C      -8.321751     -1.957441      3.795194
  C      -7.193171     -2.679130      4.539882
  C      -1.235522      3.079087      7.338144
  C      -1.876263      1.697103      7.218128
  C      -0.858847      0.646180      6.817546
  O      -1.545744     -0.619395      6.728646
  C      -0.770027     -1.670068      6.296988
  O       0.421212     -1.565053      6.013397
  N      -1.507215     -2.803019      6.235687
  C      -0.936897     -4.007369      5.659706
  C      -1.669968     -5.335597      5.962975
  C      -2.171287     -5.378923      7.422923
  C      -1.053794     -5.224379      8.466918
  C       0.211795     -6.042680      8.112232
  C      -0.087626     -7.098816      7.047834
  C      -0.583223     -6.454726      5.747816
  H      -2.854183      3.909443     -0.571405
  H      -1.340818      3.007447     -0.814554
  H      -2.553987      2.412180      0.336937
  H      -2.614168      1.092521     -1.829424
  H      -2.922624      2.580656     -2.728100
  H      -5.007746      1.318779     -2.396853
  H      -5.090901      2.882171     -1.520630
  H      -5.020259      0.156157      1.698215
  H      -4.651582     -2.524178      0.464555
  H      -5.350749     -2.270161      2.079334
  H      -1.984931     -2.343228      0.239881
  H      -2.373700     -0.685194      0.620412
  H       0.078231     -1.353638      1.123818
  H      -0.563454     -2.347620      2.434351
  H      -0.250334     -0.370607      3.648663
  H      -0.412653      0.668226      2.228798
  H      -2.776259      0.726864      2.338891
  H      -2.341389      0.698255      4.045474
  H      -2.611970     -1.778505      4.099029
  H      -4.116414     -0.968786      3.703171
  H      -9.874617     -0.702892     11.383731
  H      -9.414058     -2.093273     12.389596
  H     -11.129167     -1.697004     12.153294
  H     -10.950690     -2.271912      9.710979
  H     -10.496434     -3.657687     10.713552
  H      -8.068705     -3.096256     10.400587
  H      -8.523546     -1.698280      9.397850
  H      -9.021577     -4.908855      6.702860
  H      -7.083712     -5.995881      5.680218
  H      -6.094967     -4.622595      6.225884
  H      -8.655243     -5.737738      3.750089
  H      -9.324324     -4.308813      4.515815
  H      -9.950739     -4.117449      2.245397
  H      -8.363777     -4.555369      1.626598
  H      -7.505515     -2.412855      1.863412
  H      -9.206245     -1.941428      1.801872
  H      -9.277502     -2.054961      4.338451
  H      -8.097042     -0.879677      3.762715
  H      -7.206738     -2.390686      5.600173
  H      -6.232465     -2.330191      4.141309
  H      -1.979055      3.836387      7.622327
  H      -0.784216      3.392898      6.384717
  H      -0.442193      3.085647      8.100729
  H      -2.338112      1.405585      8.174863
  H      -2.683560      1.717842      6.467812
  H      -0.045582      0.570677      7.557405
  H      -0.401568      0.882895      5.843550
  H      -2.509169     -2.719861      6.420428
  H       0.091582     -4.072576      6.037014
  H      -0.868307     -3.920222      4.558610
  H      -2.940167     -4.605334      7.565975
  H      -2.684184     -6.343179      7.568367
  H      -0.793052     -4.160683      8.569017
  H      -1.445614     -5.541467      9.445917
  H       0.626385     -6.516822      9.014580
  H       0.999449     -5.372236      7.730635
  H      -0.850250     -7.798763      7.430798
  H       0.808845     -7.704338      6.840684
  H      -0.975877     -7.232090      5.079034
  H       0.270795     -6.010538      5.211161
  N      -4.373099     -3.140121      5.387123
  N      -4.481211     -2.297639      6.418633
  H      -5.203815     -2.567740      7.103768
  H      -4.538658     -1.306000      6.153813
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645578710739
  N      -3.119829     -3.499490      2.430680
  C      -2.718200     -4.400379      1.347109
  C      -2.662964     -5.828231      1.855661
  N      -3.834669     -6.132125      2.701672
  C      -5.102743     -6.212324      1.957579
  C      -6.245145     -5.962389      2.920217
  N      -6.039045     -4.685776      3.607797
  Mo     -4.065799     -4.264138      4.043677
  N      -2.779796     -5.523108      5.006279
  C      -3.432768     -6.825652      5.030823
  C      -3.590656     -7.309416      3.581612
  H      -4.431805     -6.789741      5.512332
  H      -2.855794     -7.574470      5.602260
  H      -4.422382     -8.023134      3.485776
  H      -2.673431     -7.816584      3.246183
  H      -7.174209     -5.968258      2.329268
  H      -6.326101     -6.819187      3.625695
  H      -5.099474     -5.418814      1.197575
  H      -5.208443     -7.186282      1.444787
  H      -1.708830     -4.164370      0.965852
  H      -3.396928     -4.317016      0.473752
  H      -1.786508     -5.937822      2.506602
  H      -2.571878     -6.545597      1.017665
  C      -2.365828      2.870654     -0.679329
  C      -3.025643      2.056436     -1.790908
  C      -4.530444      1.898368     -1.622058
  O      -4.868120      1.275747     -0.358006
  C      -4.732647     -0.089609     -0.325269
  O      -4.499321     -0.788181     -1.304728
  N      -4.916089     -0.535065      0.947617
  C      -4.593072     -1.888479      1.355804
  C      -3.208046     -2.063170      2.040190
  C      -2.076704     -1.636178      1.077770
  C      -0.762655     -1.446068      1.833512
  C      -0.848103     -0.198109      2.740198
  C      -2.308975      0.118968      3.111026
  C      -3.114073     -1.167146      3.310620
  C     -10.181120     -1.820607     11.683325
  C     -10.216561     -2.717542     10.446399
  C      -8.867835     -2.756010      9.755389
  O      -8.988364     -3.616655      8.596312
  C      -7.852088     -3.753794      7.853401
  O      -6.785201     -3.206283      8.135824
  N      -8.082222     -4.565305      6.791764
  C      -7.069441     -4.911267      5.812082
  C      -7.208369     -4.231266      4.418206
  C      -8.567678     -4.644402      3.811388
  C      -8.898889     -3.997108      2.458010
  C      -8.509167     -2.504467      2.417929
  C      -8.351610     -1.956923      3.834674
  C      -7.212515     -2.678340      4.564170
  C      -1.184943      3.095346      7.318858
  C      -1.834737      1.716696      7.209605
  C      -0.826691      0.658429      6.804575
  O      -1.521981     -0.603014      6.724161
  C      -0.755014     -1.660080      6.292767
  O       0.435305     -1.563498      6.002735
  N      -1.500623     -2.787639      6.234990
  C      -0.941020     -3.995809      5.657264
  C      -1.680315     -5.319502      5.965196
  C      -2.180010     -5.356979      7.425882
  C      -1.060484     -5.203522      8.467761
  C       0.201036     -6.028740      8.114694
  C      -0.103646     -7.086277      7.053083
  C      -0.598863     -6.444180      5.751816
  H      -2.788071      3.885947     -0.623319
  H      -1.283760      2.964150     -0.847525
  H      -2.511969      2.393546      0.300482
  H      -2.572860      1.054890     -1.853809
  H      -2.856587      2.538270     -2.768498
  H      -4.959211      1.304712     -2.441125
  H      -5.030188      2.876643     -1.579185
  H      -5.008962      0.177823      1.664548
  H      -4.649212     -2.514748      0.455510
  H      -5.356506     -2.244104      2.063860
  H      -1.981111     -2.340790      0.242708
  H      -2.364681     -0.679645      0.615677
  H       0.082192     -1.358366      1.134718
  H      -0.572277     -2.343353      2.445781
  H      -0.255056     -0.361985      3.652736
  H      -0.406506      0.671108      2.227388
  H      -2.769602      0.741054      2.326736
  H      -2.343686      0.715820      4.035550
  H      -2.627134     -1.758232      4.097155
  H      -4.125170     -0.943097      3.688100
  H      -9.915597     -0.786085     11.418505
  H      -9.441359     -2.178590     12.415075
  H     -11.160303     -1.798254     12.180496
  H     -10.974900     -2.354556      9.734589
  H     -10.506174     -3.742486     10.727535
  H      -8.084521     -3.153194     10.419479
  H      -8.553959     -1.752744      9.426957
  H      -9.019292     -4.945017      6.706234
  H      -7.073004     -6.004345      5.671682
  H      -6.095905     -4.626656      6.227696
  H      -8.657151     -5.739885      3.751947
  H      -9.331859     -4.325032      4.538318
  H      -9.979747     -4.112489      2.279529
  H      -8.396691     -4.532058      1.638234
  H      -7.550108     -2.385390      1.889813
  H      -9.253479     -1.926930      1.849585
  H      -9.302197     -2.066434      4.384761
  H      -8.134695     -0.877338      3.811318
  H      -7.223868     -2.401626      5.627878
  H      -6.256262     -2.317766      4.165704
  H      -1.921108      3.857756      7.608446
  H      -0.741720      3.403745      6.359897
  H      -0.383767      3.099497      8.073216
  H      -2.290135      1.431479      8.171315
  H      -2.648214      1.739254      6.466005
  H      -0.008574      0.580101      7.538695
  H      -0.375290      0.889665      5.826442
  H      -2.501275     -2.696969      6.422060
  H       0.088747     -4.066737      6.029857
  H      -0.876951     -3.910258      4.555764
  H      -2.945820     -4.580140      7.567554
  H      -2.696166     -6.318978      7.574753
  H      -0.794787     -4.140601      8.565192
  H      -1.452397     -5.514869      9.448552
  H       0.613526     -6.502765      9.018055
  H       0.991847     -5.363033      7.731402
  H      -0.868363     -7.782498      7.438760
  H       0.790324     -7.695610      6.846438
  H      -0.996381     -7.222368      5.086803
  H       0.255968     -6.005882      5.211668
  N      -4.387413     -3.121350      5.384328
  N      -4.501152     -2.276358      6.412623
  H      -5.230182     -2.542520      7.092133
  H      -4.551362     -1.284887      6.146061
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645485584642
  N      -3.130570     -3.490518      2.415624
  C      -2.734891     -4.389370      1.328501
  C      -2.678363     -5.818535      1.832565
  N      -3.845430     -6.124807      2.683612
  C      -5.117392     -6.206334      1.945916
  C      -6.254095     -5.960981      2.916577
  N      -6.047623     -4.682962      3.602689
  Mo     -4.073717     -4.258551      4.029292
  N      -2.785534     -5.518481      4.987792
  C      -3.435059     -6.822658      5.009800
  C      -3.595573     -7.303570      3.559842
  H      -4.433337     -6.790940      5.493203
  H      -2.855211     -7.571321      5.578392
  H      -4.426148     -8.018725      3.465215
  H      -2.678206     -7.807794      3.220480
  H      -7.187683     -5.971129      2.333046
  H      -6.326220     -6.817925      3.622588
  H      -5.120628     -5.411030      1.187530
  H      -5.223448     -7.179618      1.431965
  H      -1.726419     -4.154200      0.944407
  H      -3.416612     -4.302690      0.457834
  H      -1.798201     -5.930595      2.477993
  H      -2.591918     -6.533164      0.991784
  C      -2.258603      2.835988     -0.708877
  C      -2.934641      2.028821     -1.815842
  C      -4.443181      1.907594     -1.650127
  O      -4.798040      1.300900     -0.383072
  C      -4.694601     -0.067136     -0.341995
  O      -4.475184     -0.776461     -1.316920
  N      -4.887625     -0.500763      0.933678
  C      -4.588222     -1.857409      1.348984
  C      -3.203625     -2.052629      2.029389
  C      -2.068680     -1.638879      1.065827
  C      -0.751013     -1.467325      1.820003
  C      -0.818376     -0.218786      2.727415
  C      -2.274223      0.116117      3.102276
  C      -3.094933     -1.160223      3.301303
  C     -10.099683     -1.795737     11.709934
  C     -10.142111     -2.707817     10.484309
  C      -8.804392     -2.733821      9.771771
  O      -8.930095     -3.609249      8.624171
  C      -7.803380     -3.740804      7.865540
  O      -6.739845     -3.173815      8.122374
  N      -8.040639     -4.565134      6.815209
  C      -7.039913     -4.907509      5.822373
  C      -7.210852     -4.236943      4.428108
  C      -8.575112     -4.670675      3.847466
  C      -8.942537     -4.033158      2.499024
  C      -8.564731     -2.537824      2.443755
  C      -8.393112     -1.979559      3.854572
  C      -7.233991     -2.683852      4.570365
  C      -1.337916      3.092634      7.368745
  C      -1.964266      1.704264      7.246866
  C      -0.936446      0.665637      6.840119
  O      -1.609560     -0.606686      6.748404
  C      -0.822052     -1.648476      6.317292
  O       0.369535     -1.531632      6.041072
  N      -1.550667     -2.785888      6.239648
  C      -0.967542     -3.979800      5.656524
  C      -1.689508     -5.315841      5.949783
  C      -2.192325     -5.373698      7.408870
  C      -1.076969     -5.220132      8.455056
  C       0.193544     -6.029047      8.097015
  C      -0.097291     -7.077784      7.022634
  C      -0.595098     -6.426397      5.726859
  H      -2.654370      3.862460     -0.664506
  H      -1.173722      2.899616     -0.872915
  H      -2.421493      2.372268      0.274661
  H      -2.505605      1.016137     -1.869021
  H      -2.751012      2.498186     -2.796811
  H      -4.883931      1.318986     -2.466423
  H      -4.920028      2.897569     -1.614452
  H      -4.963602      0.218520      1.646216
  H      -4.660557     -2.488072      0.453072
  H      -5.354761     -2.193285      2.062979
  H      -1.983505     -2.343067      0.229435
  H      -2.344576     -0.677630      0.606258
  H       0.094144     -1.390955      1.120355
  H      -0.572791     -2.367641      2.431571
  H      -0.224838     -0.390433      3.638310
  H      -0.367357      0.645091      2.213825
  H      -2.728051      0.745628      2.320166
  H      -2.299228      0.710929      4.028327
  H      -2.612769     -1.758314      4.085558
  H      -4.102557     -0.925041      3.681494
  H      -9.854389     -0.760677     11.428258
  H      -9.342349     -2.133787     12.433112
  H     -11.070553     -1.782090     12.223428
  H     -10.917544     -2.364386      9.781268
  H     -10.411514     -3.733579     10.782056
  H      -8.004361     -3.110993     10.427466
  H      -8.512015     -1.729406      9.427387
  H      -8.973374     -4.959256      6.749900
  H      -7.033552     -6.001555      5.688654
  H      -6.063147     -4.608562      6.219267
  H      -8.650298     -5.767677      3.793400
  H      -9.330378     -4.360067      4.587382
  H     -10.026341     -4.158163      2.347790
  H      -8.454170     -4.565990      1.670125
  H      -7.613210     -2.414264      1.902648
  H      -9.318883     -1.969699      1.879326
  H      -9.333730     -2.097221      4.420025
  H      -8.189296     -0.897718      3.822191
  H      -7.237154     -2.405292      5.633888
  H      -6.287824     -2.310881      4.159881
  H      -2.088258      3.841226      7.657832
  H      -0.893367      3.413942      6.414644
  H      -0.542006      3.104664      8.128556
  H      -2.419245      1.404711      8.204429
  H      -2.774391      1.718046      6.499329
  H      -0.120646      0.597209      7.577650
  H      -0.485196      0.910889      5.865184
  H      -2.554367     -2.711361      6.415768
  H       0.060751     -4.037033      6.035021
  H      -0.899156     -3.885631      4.555938
  H      -2.966012     -4.605775      7.555891
  H      -2.699177     -6.342280      7.546487
  H      -0.821855     -4.155732      8.564268
  H      -1.468206     -5.545598      9.431523
  H       0.608133     -6.508872      8.996303
  H       0.978902     -5.351578      7.723289
  H      -0.856812     -7.785576      7.397623
  H       0.803265     -7.675920      6.812282
  H      -0.981666     -7.201903      5.052191
  H       0.256630     -5.973271      5.194204
  N      -4.390954     -3.117779      5.372379
  N      -4.500773     -2.272003      6.399933
  H      -5.224958     -2.540320      7.083397
  H      -4.558007     -1.281338      6.132170
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645613877368
  N      -3.114980     -3.511262      2.428572
  C      -2.717345     -4.411534      1.343040
  C      -2.661504     -5.839969      1.850150
  N      -3.830606     -6.144162      2.699729
  C      -5.100892     -6.224345      1.959095
  C      -6.241336     -5.973244      2.923974
  N      -6.032092     -4.696609      3.610700
  Mo     -4.057804     -4.276933      4.042951
  N      -2.768628     -5.536067      5.001253
  C      -3.419895     -6.839334      5.027166
  C      -3.584023     -7.321975      3.578130
  H      -4.416682     -6.805807      5.513545
  H      -2.839000     -7.588108      5.594635
  H      -4.417024     -8.034589      3.485414
  H      -2.668794     -7.830109      3.238709
  H      -7.171398     -5.977658      2.334439
  H      -6.322457     -6.829705      3.629750
  H      -5.099023     -5.431160      1.198754
  H      -5.208181     -7.198359      1.446761
  H      -1.708909     -4.176076      0.959104
  H      -3.398519     -4.327020      0.471692
  H      -1.782838     -5.950946      2.497851
  H      -2.573871     -6.556504      1.011081
  C      -2.401826      2.896996     -0.655137
  C      -3.065807      2.085105     -1.765924
  C      -4.567591      1.913837     -1.583842
  O      -4.888342      1.280318     -0.320813
  C      -4.747831     -0.084789     -0.299724
  O      -4.521806     -0.775232     -1.286631
  N      -4.921425     -0.540678      0.970859
  C      -4.593523     -1.896476      1.366730
  C      -3.203626     -2.074395      2.040514
  C      -2.078487     -1.646305      1.071279
  C      -0.759183     -1.456990      1.817966
  C      -0.838611     -0.211274      2.728342
  C      -2.297075      0.105536      3.108625
  C      -3.100157     -1.181240      3.312002
  C     -10.170937     -1.745641     11.656169
  C     -10.210549     -2.649430     10.424350
  C      -8.859110     -2.706570      9.740007
  O      -8.982893     -3.573954      8.586247
  C      -7.846446     -3.723009      7.845913
  O      -6.776798     -3.179105      8.125314
  N      -8.078615     -4.544342      6.792285
  C      -7.066321     -4.903373      5.816762
  C      -7.200578     -4.233636      4.417561
  C      -8.560338     -4.645797      3.811511
  C      -8.882211     -4.011165      2.450023
  C      -8.478637     -2.522833      2.394866
  C      -8.328981     -1.959811      3.806406
  C      -7.198826     -2.679936      4.550885
  C      -1.232720      3.081158      7.346301
  C      -1.874398      1.699620      7.226574
  C      -0.857850      0.648440      6.823962
  O      -1.544498     -0.617287      6.737380
  C      -0.770562     -1.666778      6.299687
  O       0.419934     -1.561294      6.013541
  N      -1.508456     -2.799002      6.235905
  C      -0.938869     -4.001891      5.657053
  C      -1.669952     -5.331124      5.960387
  C      -2.169696     -5.376279      7.420889
  C      -1.051285     -5.222802      8.463996
  C       0.214298     -6.040012      8.107141
  C      -0.085640     -7.094945      7.041590
  C      -0.582558     -6.449362      5.742715
  H      -2.830574      3.908953     -0.589106
  H      -1.321952      2.999054     -0.832215
  H      -2.536046      2.412821      0.322899
  H      -2.605558      1.087703     -1.840184
  H      -2.909853      2.574859     -2.741764
  H      -4.999400      1.322101     -2.402695
  H      -5.074627      2.887811     -1.529826
  H      -5.010379      0.166422      1.694002
  H      -4.655725     -2.516736      0.462712
  H      -5.351058     -2.257548      2.078404
  H      -1.988193     -2.350014      0.234966
  H      -2.369598     -0.689454      0.611839
  H       0.080211     -1.366856      1.112937
  H      -0.563389     -2.355686      2.426448
  H      -0.240503     -0.378035      3.637043
  H      -0.399251      0.659083      2.215551
  H      -2.762627      0.728353      2.327867
  H      -2.325788      0.701342      4.034025
  H      -2.606121     -1.773841      4.093045
  H      -4.108408     -0.959179      3.698284
  H      -9.893479     -0.715541     11.386414
  H      -9.438039     -2.107005     12.393143
  H     -11.151898     -1.710130     12.149045
  H     -10.961542     -2.282262      9.706915
  H     -10.512817     -3.669440     10.710080
  H      -8.083159     -3.107280     10.410627
  H      -8.533294     -1.708893      9.406399
  H      -9.017717     -4.919372      6.708188
  H      -7.075245     -5.997545      5.685200
  H      -6.091974     -4.620325      6.231578
  H      -8.655845     -5.741297      3.763424
  H      -9.324973     -4.314190      4.532429
  H      -9.963416     -4.119075      2.269207
  H      -8.381600     -4.559799      1.638430
  H      -7.512909     -2.419620      1.875528
  H      -9.212303     -1.945725      1.812469
  H      -9.284195     -2.057600      4.350679
  H      -8.105178     -0.881935      3.772679
  H      -7.215023     -2.393807      5.611933
  H      -6.238487     -2.327543      4.154748
  H      -1.975625      3.839042      7.630484
  H      -0.781359      3.394565      6.392758
  H      -0.439247      3.086965      8.108725
  H      -2.334665      1.407637      8.183944
  H      -2.682916      1.720925      6.477569
  H      -0.042845      0.573892      7.561937
  H      -0.403263      0.884779      5.848554
  H      -2.509724     -2.716100      6.423619
  H       0.090533     -4.066350      6.031673
  H      -0.873535     -3.913807      4.555797
  H      -2.938577     -4.602973      7.565198
  H      -2.682231     -6.340833      7.565694
  H      -0.790748     -4.159170      8.567510
  H      -1.442051     -5.541566      9.442866
  H       0.630029     -6.515055      9.008471
  H       1.001275     -5.368807      7.725533
  H      -0.848032     -7.795517      7.424053
  H       0.810793     -7.699961      6.833049
  H      -0.975034     -7.226331      5.073260
  H       0.270782     -6.004089      5.205957
  N      -4.374091     -3.135312      5.385531
  N      -4.481136     -2.291211      6.415388
  H      -5.201133     -2.562294      7.102649
  H      -4.542923     -1.300398      6.148662
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645537078097
  N      -3.121638     -3.498272      2.436470
  C      -2.715348     -4.394179      1.350371
  C      -2.658574     -5.823920      1.853750
  N      -3.831870     -6.133822      2.695444
  C      -5.098009     -6.215812      1.948086
  C      -6.243758     -5.971354      2.908463
  N      -6.042284     -4.696080      3.599542
  Mo     -4.071255     -4.271128      4.043147
  N      -2.783014     -5.529016      5.003386
  C      -3.431487     -6.833823      5.023315
  C      -3.587025     -7.313255      3.572306
  H      -4.430791     -6.802902      5.504596
  H      -2.851867     -7.582583      5.592126
  H      -4.417733     -8.027739      3.473571
  H      -2.668994     -7.818529      3.236134
  H      -7.171172     -5.977378      2.314773
  H      -6.324856     -6.830287      3.611320
  H      -5.095015     -5.420826      1.189651
  H      -5.199802     -7.188928      1.432907
  H      -1.705489     -4.154862      0.972742
  H      -3.391892     -4.308724      0.475509
  H      -1.783880     -5.933730      2.507036
  H      -2.563334     -6.538197      1.013597
  C      -2.370113      2.881027     -0.651936
  C      -3.025752      2.067283     -1.766320
  C      -4.530862      1.907347     -1.601760
  O      -4.871055      1.282240     -0.339594
  C      -4.734618     -0.083011     -0.309070
  O      -4.499083     -0.779700     -1.289342
  N      -4.920956     -0.531120      0.962477
  C      -4.596862     -1.884902      1.368575
  C      -3.212116     -2.059968      2.053073
  C      -2.080075     -1.623973      1.095327
  C      -0.768128     -1.435414      1.855041
  C      -0.858525     -0.192483      2.768102
  C      -2.320919      0.117951      3.138676
  C      -3.122617     -1.171674      3.329119
  C     -10.127546     -1.774620     11.678050
  C     -10.173737     -2.682312     10.449387
  C      -8.832293     -2.723619      9.744506
  O      -8.963064     -3.594569      8.594272
  C      -7.834343     -3.735564      7.840510
  O      -6.765488     -3.183864      8.107059
  N      -8.073386     -4.557757      6.789108
  C      -7.067776     -4.912953      5.805572
  C      -7.213443     -4.243527      4.407309
  C      -8.571677     -4.666460      3.804694
  C      -8.904708     -4.032883      2.445279
  C      -8.508444     -2.542847      2.387537
  C      -8.359355     -1.977936      3.798424
  C      -7.223901     -2.690021      4.542410
  C      -1.193758      3.094045      7.301966
  C      -1.845353      1.716670      7.187596
  C      -0.835108      0.655314      6.796721
  O      -1.531661     -0.605345      6.713120
  C      -0.762535     -1.664345      6.290372
  O       0.429898     -1.569542      6.008462
  N      -1.508303     -2.791756      6.231450
  C      -0.946173     -4.000559      5.657316
  C      -1.685332     -5.324507      5.964041
  C      -2.187425     -5.362359      7.423869
  C      -1.069675     -5.209745      8.467783
  C       0.191998     -6.035566      8.116768
  C      -0.111587     -7.092496      7.054254
  C      -0.603025     -6.448887      5.752450
  H      -2.792411      3.896366     -0.597245
  H      -1.287383      2.974372     -0.815863
  H      -2.520235      2.403567      0.327127
  H      -2.571734      1.066297     -1.828983
  H      -2.854537      2.550458     -2.742865
  H      -4.956840      1.314560     -2.422899
  H      -5.031796      2.884994     -1.558645
  H      -5.016035      0.180236      1.680674
  H      -4.652397     -2.510001      0.467424
  H      -5.359971     -2.242070      2.076181
  H      -1.981133     -2.322556      0.255744
  H      -2.369296     -0.665053      0.639014
  H       0.078199     -1.342179      1.158744
  H      -0.577319     -2.335569      2.462999
  H      -0.266127     -0.359023      3.680490
  H      -0.419143      0.680742      2.260209
  H      -2.782375      0.743359      2.357468
  H      -2.358780      0.709278      4.066667
  H      -2.635191     -1.766475      4.112610
  H      -4.134956     -0.952816      3.706472
  H      -9.867585     -0.741737     11.401570
  H      -9.379140     -2.124364     12.404982
  H     -11.101474     -1.750503     12.185357
  H     -10.940450     -2.327474      9.742458
  H     -10.457745     -3.705486     10.742459
  H      -8.041115     -3.113388     10.403655
  H      -8.524125     -1.722572      9.404129
  H      -9.010638     -4.939511      6.715623
  H      -7.072443     -6.007153      5.674112
  H      -6.091679     -4.625662      6.213272
  H      -8.658133     -5.762728      3.755805
  H      -9.335983     -4.341735      4.529043
  H      -9.986673     -4.145133      2.271357
  H      -8.408111     -4.579466      1.629776
  H      -7.544814     -2.435839      1.865321
  H      -9.246839     -1.970234      1.806622
  H      -9.313384     -2.081746      4.343694
  H      -8.143070     -0.898548      3.763597
  H      -7.243114     -2.405760      5.603934
  H      -6.265713     -2.329620      4.148078
  H      -1.931963      3.858942      7.579576
  H      -0.736955      3.398877      6.348243
  H      -0.402791      3.098435      8.067016
  H      -2.312991      1.434468      8.144315
  H      -2.649820      1.739842      6.434253
  H      -0.024804      0.577731      7.539560
  H      -0.372857      0.882441      5.822710
  H      -2.510144     -2.699843      6.411926
  H       0.082287     -4.070440      6.033669
  H      -0.878169     -3.915936      4.555938
  H      -2.953149     -4.585315      7.564989
  H      -2.704210     -6.324202      7.571549
  H      -0.803653     -4.146981      8.566053
  H      -1.463626     -5.521212      9.447726
  H       0.602609     -6.509961      9.020784
  H       0.983819     -5.370207      7.734943
  H      -0.877813     -7.788076      7.438108
  H       0.782132     -7.702724      6.849130
  H      -0.998477     -7.225881      5.084789
  H       0.253578     -6.009657      5.215865
  N      -4.400428     -3.135142      5.387678
  N      -4.519949     -2.293972      6.418706
  H      -5.249908     -2.565549      7.095118
  H      -4.575301     -1.302148      6.154684
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645610476940
  N      -3.118011     -3.501435      2.429080
  C      -2.719255     -4.402118      1.344235
  C      -2.666240     -5.830389      1.851662
  N      -3.837857     -6.132918      2.698252
  C      -5.106777     -6.211059      1.955225
  C      -6.248125     -5.959612      2.918861
  N      -6.039348     -4.683910      3.607239
  Mo     -4.064864     -4.265668      4.041651
  N      -2.779764     -5.526292      5.002412
  C      -3.433088     -6.828666      5.026521
  C      -3.594655     -7.311094      3.577162
  H      -4.431059     -6.792733      5.510207
  H      -2.855179     -7.578402      5.595759
  H      -4.428137     -8.022907      3.482531
  H      -2.679345     -7.820346      3.239583
  H      -7.177593     -5.963241      2.328452
  H      -6.330222     -6.816890      3.623617
  H      -5.102949     -5.417785      1.194979
  H      -5.214435     -7.184931      1.442667
  H      -1.709869     -4.167867      0.962076
  H      -3.398797     -4.316675      0.471681
  H      -1.789715     -5.941729      2.502212
  H      -2.576757     -6.547516      1.013301
  C      -2.352259      2.867779     -0.681803
  C      -3.015184      2.053923     -1.791788
  C      -4.520172      1.899616     -1.620923
  O      -4.857630      1.278781     -0.355922
  C      -4.726211     -0.086921     -0.322741
  O      -4.495666     -0.786602     -1.302087
  N      -4.908862     -0.531372      0.950573
  C      -4.589230     -1.885597      1.358542
  C      -3.203728     -2.064278      2.040615
  C      -2.072669     -1.637484      1.077648
  C      -0.757269     -1.452403      1.832239
  C      -0.838600     -0.206272      2.741848
  C      -2.298271      0.113435      3.115157
  C      -3.106410     -1.171094      3.312734
  C     -10.153837     -1.811894     11.694300
  C     -10.194771     -2.707453     10.456567
  C      -8.847437     -2.750324      9.763138
  O      -8.973180     -3.609889      8.603773
  C      -7.839701     -3.748056      7.856708
  O      -6.770899     -3.202639      8.135957
  N      -8.074739     -4.558871      6.795599
  C      -7.065477     -4.907148      5.813083
  C      -7.206751     -4.227799      4.419050
  C      -8.567761     -4.639783      3.815069
  C      -8.899406     -3.995286      2.460540
  C      -8.500798     -2.505287      2.413992
  C      -8.343680     -1.952394      3.828760
  C      -7.208768     -2.674942      4.563570
  C      -1.240518      3.095095      7.317542
  C      -1.883229      1.713655      7.201928
  C      -0.866534      0.659702      6.807626
  O      -1.554820     -0.605377      6.722597
  C      -0.778983     -1.658485      6.297400
  O       0.412611     -1.555329      6.014975
  N      -1.517913     -2.790168      6.234646
  C      -0.948049     -3.994532      5.658890
  C      -1.681212     -5.322530      5.962150
  C      -2.181750     -5.366405      7.422362
  C      -1.063504     -5.213106      8.465634
  C       0.200555     -6.033868      8.111243
  C      -0.100078     -7.088290      7.045366
  C      -0.594898     -6.442236      5.746024
  H      -2.771225      3.884507     -0.627247
  H      -1.269962      2.957518     -0.850540
  H      -2.499651      2.392641      0.298786
  H      -2.564956      1.051193     -1.854064
  H      -2.846117      2.534324     -2.770075
  H      -4.951367      1.306235     -2.438902
  H      -5.017556      2.879101     -1.578310
  H      -4.999958      0.181774      1.667475
  H      -4.648523     -2.511892      0.458445
  H      -5.352431     -2.238942      2.067944
  H      -1.979822     -2.339983      0.240576
  H      -2.358992     -0.679084      0.618417
  H       0.087009     -1.365258      1.132678
  H      -0.568417     -2.351527      2.442324
  H      -0.244900     -0.373536      3.653322
  H      -0.395571      0.663022      2.230415
  H      -2.758474      0.738365      2.332870
  H      -2.330420      0.708395      4.041026
  H      -2.620417     -1.765213      4.097609
  H      -4.116605     -0.945134      3.691571
  H      -9.884980     -0.778081     11.430076
  H      -9.414116     -2.173320     12.424398
  H     -11.132059     -1.786451     12.193212
  H     -10.953000     -2.341007      9.746416
  H     -10.487697     -3.731594     10.737215
  H      -8.064449     -3.150935     10.425586
  H      -8.530348     -1.748067      9.434801
  H      -9.012694     -4.937075      6.713215
  H      -7.071377     -6.000318      5.673349
  H      -6.090274     -4.624319      6.225936
  H      -8.659506     -5.735266      3.758659
  H      -9.329845     -4.316561      4.542475
  H      -9.981492     -4.104678      2.285642
  H      -8.403364     -4.536373      1.641085
  H      -7.539990     -2.394760      1.887333
  H      -9.241246     -1.926399      1.842038
  H      -9.296068     -2.056180      4.376903
  H      -8.122834     -0.873706      3.801454
  H      -7.222936     -2.397108      5.626941
  H      -6.250217     -2.316791      4.168272
  H      -1.983181      3.854609      7.598019
  H      -0.787631      3.404695      6.363489
  H      -0.448074      3.103293      8.081032
  H      -2.347383      1.426721      8.158933
  H      -2.689075      1.732742      6.449966
  H      -0.054774      0.586199      7.549292
  H      -0.407175      0.891709      5.833401
  H      -2.520300     -2.705013      6.415099
  H       0.080343     -4.059788      6.036300
  H      -0.879418     -3.907370      4.557781
  H      -2.949995     -4.592413      7.566411
  H      -2.695130     -6.330432      7.567627
  H      -0.800750     -4.149768      8.566503
  H      -1.455507     -5.528403      9.445129
  H       0.613060     -6.510033      9.013466
  H       0.990134     -5.364761      7.731333
  H      -0.863489     -7.787938      7.427428
  H       0.795695     -7.694591      6.837575
  H      -0.987825     -7.218591      5.076216
  H       0.259651     -5.998101      5.210206
  N      -4.383108     -3.122862      5.383184
  N      -4.494595     -2.278240      6.412037
  H      -5.224849     -2.542725      7.090826
  H      -4.542281     -1.286569      6.145872
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645524610414
  N      -3.123564     -3.508408      2.419424
  C      -2.728563     -4.410119      1.334231
  C      -2.668358     -5.837885      1.842579
  N      -3.832997     -6.143352      2.697570
  C      -5.105915     -6.228874      1.961935
  C      -6.242750     -5.980053      2.931582
  N      -6.034801     -4.700303      3.613483
  Mo     -4.060796     -4.273911      4.037651
  N      -2.765134     -5.528595      4.994360
  C      -3.411147     -6.834242      5.024256
  C      -3.580145     -7.319276      3.576463
  H      -4.405772     -6.805580      5.515418
  H      -2.824025     -7.580018      5.589163
  H      -4.412422     -8.033270      3.488613
  H      -2.665400     -7.826158      3.233928
  H      -7.175888     -5.990081      2.347070
  H      -6.316930     -6.834545      3.640335
  H      -5.109800     -5.436422      1.200738
  H      -5.211799     -7.203897      1.451284
  H      -1.721528     -4.174170      0.946909
  H      -3.412514     -4.327889      0.464863
  H      -1.786085     -5.947346      2.485565
  H      -2.583817     -6.554674      1.003410
  C      -2.389976      2.888721     -0.684644
  C      -3.059778      2.073748     -1.789657
  C      -4.561688      1.909181     -1.603320
  O      -4.881209      1.282301     -0.336741
  C      -4.750736     -0.083821     -0.311405
  O      -4.533035     -0.779234     -1.296681
  N      -4.924012     -0.534001      0.961313
  C      -4.601564     -1.889946      1.360992
  C      -3.208928     -2.072473      2.028663
  C      -2.086073     -1.651537      1.053921
  C      -0.763320     -1.462957      1.794878
  C      -0.835848     -0.213819      2.701142
  C      -2.292102      0.108584      3.085152
  C      -3.096775     -1.175864      3.296962
  C     -10.185124     -1.707815     11.635878
  C     -10.218401     -2.623611     10.412697
  C      -8.865622     -2.679414      9.730991
  O      -8.981705     -3.559242      8.585834
  C      -7.844211     -3.706151      7.846751
  O      -6.780183     -3.146482      8.117043
  N      -8.069338     -4.540898      6.802133
  C      -7.055764     -4.897929      5.827337
  C      -7.202107     -4.239434      4.424295
  C      -8.561715     -4.666739      3.828919
  C      -8.896963     -4.044848      2.464660
  C      -8.498119     -2.556029      2.394646
  C      -8.350316     -1.978706      3.800443
  C      -7.212733     -2.685039      4.547720
  C      -1.231678      3.065689      7.455254
  C      -1.870767      1.684412      7.320095
  C      -0.855525      0.643101      6.888781
  O      -1.538480     -0.623585      6.792703
  C      -0.768265     -1.663247      6.326019
  O       0.419379     -1.551219      6.030956
  N      -1.505668     -2.794924      6.249733
  C      -0.938982     -3.989417      5.651931
  C      -1.663483     -5.323248      5.949925
  C      -2.157604     -5.378382      7.412150
  C      -1.036094     -5.227934      8.452255
  C       0.230768     -6.038679      8.085782
  C      -0.069778     -7.088169      7.014930
  C      -0.572143     -6.435605      5.721593
  H      -2.812055      3.903896     -0.625421
  H      -1.309529      2.982512     -0.862807
  H      -2.526973      2.412089      0.296689
  H      -2.603503      1.074071     -1.859530
  H      -2.903632      2.557328     -2.768520
  H      -4.997819      1.315442     -2.418393
  H      -5.065010      2.885275     -1.552117
  H      -5.004221      0.176569      1.682061
  H      -4.673262     -2.514068      0.460469
  H      -5.356726     -2.242251      2.079564
  H      -2.000404     -2.358889      0.220244
  H      -2.375983     -0.695687      0.591710
  H       0.073328     -1.377466      1.086067
  H      -0.567596     -2.360127      2.405608
  H      -0.235300     -0.379468      3.608540
  H      -0.395244      0.653449      2.184211
  H      -2.758387      0.729262      2.303233
  H      -2.315890      0.707865      4.008315
  H      -2.598793     -1.766700      4.076796
  H      -4.102720     -0.951707      3.688118
  H      -9.913481     -0.678820     11.356194
  H      -9.450631     -2.057756     12.376759
  H     -11.166596     -1.673287     12.127788
  H     -10.970397     -2.267012      9.690997
  H     -10.515688     -3.642447     10.707672
  H      -8.088272     -3.068117     10.407049
  H      -8.545923     -1.682973      9.387990
  H      -9.004452     -4.927008      6.723827
  H      -7.054629     -5.993137      5.703913
  H      -6.083152     -4.601800      6.236854
  H      -8.648404     -5.763404      3.789177
  H      -9.325360     -4.336780      4.551606
  H      -9.979222     -4.158111      2.294339
  H      -8.399321     -4.596857      1.653746
  H      -7.531721     -2.454910      1.875730
  H      -9.231579     -1.986809      1.804403
  H      -9.303387     -2.078116      4.348188
  H      -8.133529     -0.899802      3.756763
  H      -7.230419     -2.392558      5.607098
  H      -6.256152     -2.327128      4.147795
  H      -1.974178      3.817444      7.756172
  H      -0.788414      3.394219      6.502991
  H      -0.432376      3.061724      8.211544
  H      -2.318606      1.374926      8.277883
  H      -2.688076      1.714947      6.580973
  H      -0.030740      0.561793      7.615014
  H      -0.415257      0.895580      5.910834
  H      -2.504460     -2.716881      6.450966
  H       0.094182     -4.054235      6.015714
  H      -0.885621     -3.891108      4.550863
  H      -2.927910     -4.607738      7.562821
  H      -2.667028     -6.345114      7.553214
  H      -0.778501     -4.164176      8.562127
  H      -1.422320     -5.554659      9.430298
  H       0.652033     -6.517426      8.982550
  H       1.013825     -5.362698      7.704520
  H      -0.830011     -7.792537      7.394857
  H       0.827396     -7.689808      6.800170
  H      -0.962620     -7.209823      5.047651
  H       0.278253     -5.983437      5.185962
  N      -4.374689     -3.130523      5.378861
  N      -4.477424     -2.283225      6.406578
  H      -5.185355     -2.559981      7.104180
  H      -4.556492     -1.294526      6.136062
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645627622859
  N      -3.117786     -3.506368      2.430578
  C      -2.719762     -4.405656      1.344365
  C      -2.663689     -5.834425      1.850355
  N      -3.833199     -6.139797      2.698894
  C      -5.103017     -6.220552      1.957531
  C      -6.243844     -5.971140      2.922364
  N      -6.036109     -4.694648      3.609815
  Mo     -4.062274     -4.273655      4.043219
  N      -2.773268     -5.532382      5.001667
  C      -3.422958     -6.836438      5.026192
  C      -3.586446     -7.318066      3.576667
  H      -4.419836     -6.804492      5.512458
  H      -2.841149     -7.585056      5.592950
  H      -4.419177     -8.030888      3.483291
  H      -2.671043     -7.825796      3.237076
  H      -7.173859     -5.976382      2.332861
  H      -6.323980     -6.828150      3.627595
  H      -5.101580     -5.427079      1.197472
  H      -5.209253     -7.194489      1.444823
  H      -1.711227     -4.169772      0.960927
  H      -3.400702     -4.320437      0.472901
  H      -1.785494     -5.945344      2.498712
  H      -2.574987     -6.550374      1.010906
  C      -2.381326      2.889457     -0.664870
  C      -3.047927      2.076628     -1.773400
  C      -4.550667      1.913006     -1.592120
  O      -4.875206      1.285049     -0.327273
  C      -4.740331     -0.080534     -0.301675
  O      -4.516631     -0.775081     -1.286243
  N      -4.915771     -0.531667      0.970326
  C      -4.593181     -1.887600      1.370068
  C      -3.203811     -2.068968      2.043962
  C      -2.077406     -1.642787      1.075404
  C      -0.757840     -1.458149      1.822838
  C      -0.833931     -0.212825      2.734028
  C      -2.291583      0.107656      3.114402
  C      -3.098550     -1.176955      3.316216
  C     -10.166141     -1.764450     11.666618
  C     -10.205789     -2.667184     10.434029
  C      -8.855593     -2.719967      9.746907
  O      -8.979305     -3.586780      8.592690
  C      -7.844301     -3.731142      7.849128
  O      -6.775820     -3.183615      8.125901
  N      -8.076892     -4.551332      6.794676
  C      -7.065856     -4.906462      5.816500
  C      -7.204537     -4.234944      4.418606
  C      -8.564762     -4.649151      3.814697
  C      -8.891894     -4.013345      2.454896
  C      -8.486245     -2.525729      2.398486
  C      -8.336359     -1.962086      3.809727
  C      -7.206102     -2.681537      4.554888
  C      -1.234139      3.087116      7.332384
  C      -1.876994      1.706118      7.212632
  C      -0.860159      0.653107      6.815644
  O      -1.547810     -0.612117      6.729394
  C      -0.773358     -1.663310      6.296803
  O       0.418202     -1.559573      6.014501
  N      -1.512432     -2.794722      6.231824
  C      -0.942421     -3.998732      5.655760
  C      -1.674075     -5.327411      5.960153
  C      -2.173304     -5.371489      7.420874
  C      -1.054323     -5.218592      8.463402
  C       0.209839     -6.038290      8.107132
  C      -0.091690     -7.092870      7.041636
  C      -0.587411     -6.446526      5.742740
  H      -2.804698      3.903980     -0.603700
  H      -1.300628      2.984945     -0.840559
  H      -2.519838      2.409986      0.314886
  H      -2.592383      1.076755     -1.843397
  H      -2.888657      2.562010     -2.750874
  H      -4.984524      1.320543     -2.409351
  H      -5.053284      2.889463     -1.541720
  H      -5.002823      0.177886      1.691286
  H      -4.657944     -2.510127      0.467798
  H      -5.351929     -2.243704      2.082914
  H      -1.988912     -2.345602      0.238124
  H      -2.365708     -0.684464      0.617293
  H       0.082264     -1.370237      1.118381
  H      -0.565329     -2.357861      2.430885
  H      -0.236322     -0.381687      3.642676
  H      -0.392258      0.656651      2.221738
  H      -2.755253      0.732623      2.334239
  H      -2.318792      0.702570      4.040408
  H      -2.606970     -1.771560      4.097287
  H      -4.106425     -0.952006      3.701812
  H      -9.891937     -0.733370     11.397273
  H      -9.430832     -2.124560     12.401803
  H     -11.146215     -1.731993     12.161466
  H     -10.959245     -2.301407      9.718472
  H     -10.504657     -3.688295     10.719405
  H      -8.077195     -3.119128     10.415630
  H      -8.533219     -1.721114      9.413507
  H      -9.014944     -4.929449      6.712761
  H      -7.072150     -6.000465      5.683331
  H      -6.091372     -4.621491      6.229581
  H      -8.657999     -5.744830      3.765454
  H      -9.328178     -4.320032      4.538053
  H      -9.974175     -4.119308      2.279350
  H      -8.396344     -4.562189      1.640370
  H      -7.520546     -2.424228      1.878802
  H      -9.219307     -1.948215      1.815758
  H      -9.291712     -2.060061      4.353758
  H      -8.113063     -0.884118      3.775660
  H      -7.225300     -2.397793      5.616617
  H      -6.245437     -2.326467      4.162000
  H      -1.977253      3.846416      7.612208
  H      -0.778625      3.398251      6.380071
  H      -0.443690      3.093408      8.097938
  H      -2.341164      1.416317      8.168777
  H      -2.682738      1.727146      6.460626
  H      -0.047734      0.579274      7.556540
  H      -0.402015      0.886863      5.841277
  H      -2.514349     -2.710075      6.415137
  H       0.086448     -4.062846      6.031900
  H      -0.875545     -3.912263      4.554459
  H      -2.941330     -4.597343      7.565268
  H      -2.686714     -6.335453      7.566381
  H      -0.792031     -4.155248      8.565473
  H      -1.445331     -5.535436      9.442798
  H       0.624336     -6.513965      9.008694
  H       0.998208     -5.368631      7.725677
  H      -0.855208     -7.792228      7.424078
  H       0.803794     -7.699331      6.833196
  H      -0.980243     -7.222891      5.072754
  H       0.266682     -6.001877      5.206655
  N      -4.380839     -3.132782      5.386018
  N      -4.490764     -2.289031      6.415821
  H      -5.213987     -2.559286      7.099927
  H      -4.549431     -1.297896      6.149632
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645620422083
  N      -3.120109     -3.501065      2.426659
  C      -2.720543     -4.401983      1.342263
  C      -2.666669     -5.830081      1.850045
  N      -3.838018     -6.133184      2.696814
  C      -5.107011     -6.212922      1.954032
  C      -6.248392     -5.962070      2.917872
  N      -6.040513     -4.685742      3.605364
  Mo     -4.066377     -4.265649      4.039431
  N      -2.779428     -5.524677      5.000006
  C      -3.430811     -6.827986      5.024963
  C      -3.593724     -7.310901      3.575905
  H      -4.428134     -6.793825      5.510108
  H      -2.850767     -7.576790      5.593206
  H      -4.427330     -8.022706      3.482520
  H      -2.678817     -7.820337      3.237482
  H      -7.178052     -5.966822      2.327734
  H      -6.329582     -6.818985      3.623149
  H      -5.104056     -5.420037      1.193382
  H      -5.213817     -7.187148      1.441974
  H      -1.711272     -4.167279      0.960151
  H      -3.400031     -4.317321      0.469583
  H      -1.789963     -5.940797      2.500456
  H      -2.576902     -6.547339      1.011830
  C      -2.358165      2.865384     -0.690532
  C      -3.016176      2.047656     -1.800587
  C      -4.521338      1.890793     -1.633775
  O      -4.861039      1.271884     -0.368444
  C      -4.728290     -0.093616     -0.332415
  O      -4.494214     -0.794857     -1.309808
  N      -4.913246     -0.535837      0.941338
  C      -4.592355     -1.888752      1.352630
  C      -3.207690     -2.064283      2.037232
  C      -2.075424     -1.635380      1.076632
  C      -0.762150     -1.447252      1.834238
  C      -0.848240     -0.200918      2.743127
  C      -2.309524      0.115919      3.112509
  C      -3.115142     -1.170335      3.309106
  C     -10.139865     -1.788705     11.689593
  C     -10.183804     -2.688383     10.454946
  C      -8.837882     -2.734191      9.758971
  O      -8.966079     -3.597960      8.603020
  C      -7.834592     -3.737438      7.853217
  O      -6.765746     -3.189394      8.127177
  N      -8.071251     -4.553141      6.796228
  C      -7.063707     -4.904213      5.813013
  C      -7.208033     -4.229722      4.416977
  C      -8.568740     -4.646187      3.815489
  C      -8.901773     -4.007882      2.458309
  C      -8.500998     -2.518886      2.403990
  C      -8.347017     -1.958255      3.816029
  C      -7.213018     -2.676533      4.556497
  C      -1.240969      3.087257      7.366194
  C      -1.882815      1.706119      7.242543
  C      -0.866362      0.655903      6.837723
  O      -1.553593     -0.609319      6.747168
  C      -0.778817     -1.658702      6.311014
  O       0.411573     -1.552734      6.024613
  N      -1.517430     -2.790292      6.243193
  C      -0.949000     -3.990989      5.658643
  C      -1.679796     -5.320892      5.958675
  C      -2.178130     -5.369539      7.419505
  C      -1.058632     -5.218084      8.461672
  C       0.205624     -6.036818      8.103361
  C      -0.095461     -7.088171      7.034565
  C      -0.591719     -6.438020      5.737874
  H      -2.778262      3.881880     -0.640578
  H      -1.275319      2.955616     -0.855437
  H      -2.508873      2.392976      0.290877
  H      -2.563822      1.045636     -1.859096
  H      -2.845050      2.526003     -2.779518
  H      -4.949037      1.294851     -2.451719
  H      -5.020799      2.869369     -1.594574
  H      -5.006919      0.178583      1.656640
  H      -4.649720     -2.517244      0.453961
  H      -5.355976     -2.241245      2.061985
  H      -1.979064     -2.337830      0.239964
  H      -2.362678     -0.677676      0.616531
  H       0.083552     -1.358637      1.136586
  H      -0.572885     -2.345738      2.445141
  H      -0.256575     -0.366582      3.656248
  H      -0.405629      0.669053      2.232478
  H      -2.769122      0.739170      2.328511
  H      -2.345279      0.711538      4.037789
  H      -2.629434     -1.762965      4.095242
  H      -4.126714     -0.946609      3.685628
  H      -9.871165     -0.755898     11.421311
  H      -9.398709     -2.147980     12.419298
  H     -11.116992     -1.761201     12.190534
  H     -10.943279     -2.323882      9.745129
  H     -10.476701     -3.711423     10.739608
  H      -8.053723     -3.132618     10.421369
  H      -8.521131     -1.733239      9.426378
  H      -9.008861     -4.933032      6.717754
  H      -7.068776     -5.997883      5.677197
  H      -6.088028     -4.618955      6.223055
  H      -8.658913     -5.742039      3.763705
  H      -9.330834     -4.320972      4.541981
  H      -9.984285     -4.116555      2.285648
  H      -8.407539     -4.553469      1.640740
  H      -7.538353     -2.413135      1.879696
  H      -9.238923     -1.942322      1.826447
  H      -9.300485     -2.059618      4.362766
  H      -8.126527     -0.879647      3.783530
  H      -7.230417     -2.395324      5.618914
  H      -6.253998     -2.318161      4.162552
  H      -1.983731      3.844338      7.652901
  H      -0.789935      3.403501      6.413436
  H      -0.447231      3.090950      8.128364
  H      -2.343790      1.411841      8.198859
  H      -2.690963      1.729801      6.493174
  H      -0.051800      0.578685      7.575928
  H      -0.410898      0.894618      5.863299
  H      -2.518963     -2.707014      6.428793
  H       0.080846     -4.057117      6.031869
  H      -0.884772     -3.898501      4.557693
  H      -2.946882     -4.596670      7.566822
  H      -2.690356     -6.334483      7.562748
  H      -0.796649     -4.154793      8.565167
  H      -1.449068     -5.536433      9.440804
  H       0.619659     -6.515312      9.003643
  H       0.994182     -5.365976      7.724372
  H      -0.858239     -7.789390      7.415027
  H       0.800431     -7.693323      6.823991
  H      -0.983447     -7.212333      5.065002
  H       0.262072     -5.990429      5.203706
  N      -4.385272     -3.122681      5.380631
  N      -4.496901     -2.277591      6.409210
  H      -5.224492     -2.544124      7.090145
  H      -4.549456     -1.286378      6.142160
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645631033780
  N      -3.120073     -3.502918      2.429482
  C      -2.721824     -4.402768      1.343763
  C      -2.666487     -5.831378      1.850182
  N      -3.836365     -6.136051      2.698436
  C      -5.106052     -6.216607      1.956871
  C      -6.246713     -5.967071      2.921841
  N      -6.039029     -4.690535      3.609167
  Mo     -4.065055     -4.269456      4.042177
  N      -2.776355     -5.528168      5.001033
  C      -3.426139     -6.832194      5.025880
  C      -3.590161     -7.314175      3.576519
  H      -4.422888     -6.800087      5.512379
  H      -2.844233     -7.580716      5.592613
  H      -4.423388     -8.026465      3.483585
  H      -2.675203     -7.822658      3.236833
  H      -7.176948     -5.972528      2.332639
  H      -6.326562     -6.824026      3.627171
  H      -5.104477     -5.423201      1.196739
  H      -5.212420     -7.190599      1.444297
  H      -1.713050     -4.167442      0.960676
  H      -3.402371     -4.317593      0.471980
  H      -1.788559     -5.942425      2.498874
  H      -2.577766     -6.547641      1.011004
  C      -2.364860      2.879371     -0.674122
  C      -3.029113      2.065193     -1.783069
  C      -4.533115      1.906747     -1.607778
  O      -4.864773      1.283239     -0.342587
  C      -4.733261     -0.082567     -0.312574
  O      -4.506624     -0.780380     -1.294161
  N      -4.913054     -0.529542      0.960272
  C      -4.593010     -1.884651      1.364842
  C      -3.205434     -2.065517      2.042445
  C      -2.076450     -1.638700      1.077141
  C      -0.759161     -1.453980      1.828606
  C      -0.838195     -0.208560      2.739427
  C      -2.297015      0.111373      3.115768
  C      -3.104237     -1.173476      3.315025
  C     -10.162280     -1.778523     11.676139
  C     -10.201839     -2.680294     10.442845
  C      -8.852757     -2.728989      9.753241
  O      -8.976317     -3.595065      8.598477
  C      -7.842210     -3.735630      7.852872
  O      -6.774809     -3.185430      8.128437
  N      -8.074617     -4.554475      6.797353
  C      -7.064244     -4.905801      5.817126
  C      -7.207050     -4.233540      4.419931
  C      -8.567138     -4.651156      3.818046
  C      -8.898825     -4.015450      2.459279
  C      -8.496573     -2.526981      2.402469
  C      -8.345569     -1.963246      3.813545
  C      -7.212585     -2.680185      4.557080
  C      -1.234005      3.089464      7.335452
  C      -1.876563      1.708200      7.217164
  C      -0.860134      0.655548      6.818311
  O      -1.547566     -0.609887      6.733728
  C      -0.773568     -1.661043      6.300366
  O       0.417469     -1.557164      6.015938
  N      -1.513188     -2.792060      6.234617
  C      -0.944618     -3.995159      5.655342
  C      -1.676253     -5.323916      5.958798
  C      -2.174238     -5.369265      7.419902
  C      -1.054332     -5.217531      8.461573
  C       0.209016     -6.037930      8.103971
  C      -0.093649     -7.091009      7.037296
  C      -0.589515     -6.442640      5.739514
  H      -2.784848      3.895612     -0.618411
  H      -1.282998      2.970371     -0.844955
  H      -2.509815      2.403703      0.306568
  H      -2.576425      1.063675     -1.847896
  H      -2.864058      2.547008     -2.761343
  H      -4.965339      1.313345     -2.425189
  H      -5.032969      2.884855     -1.562154
  H      -5.001373      0.182295      1.678819
  H      -4.656357     -2.509781      0.464275
  H      -5.353821     -2.237745      2.076970
  H      -1.985381     -2.341032      0.239770
  H      -2.363616     -0.680176      0.618724
  H       0.083161     -1.366145      1.126792
  H      -0.568611     -2.353618      2.437386
  H      -0.242998     -0.376966      3.649739
  H      -0.395528      0.661010      2.228149
  H      -2.758690      0.736351      2.334414
  H      -2.327034      0.706102      4.041824
  H      -2.615051     -1.768000      4.097613
  H      -4.113363     -0.948673      3.697451
  H      -9.891152     -0.746527     11.407191
  H      -9.424762     -2.137408     12.409710
  H     -11.141553     -1.748962     12.172750
  H     -10.957529     -2.315849      9.728968
  H     -10.497532     -3.702424     10.727879
  H      -8.072129     -3.126760     10.420199
  H      -8.533529     -1.729015      9.420141
  H      -9.011636     -4.935431      6.716873
  H      -7.067720     -5.999692      5.682976
  H      -6.089842     -4.618514      6.228775
  H      -8.657211     -5.747105      3.768181
  H      -9.330125     -4.324805      4.543095
  H      -9.981304     -4.123659      2.286320
  H      -8.403982     -4.562733      1.643262
  H      -7.532132     -2.423284      1.880932
  H      -9.231908     -1.950996      1.821081
  H      -9.299897     -2.063476      4.358982
  H      -8.124843     -0.884754      3.779279
  H      -7.231866     -2.397306      5.619032
  H      -6.253135     -2.322206      4.163896
  H      -1.976865      3.848536      7.616562
  H      -0.780432      3.400601      6.382214
  H      -0.442093      3.096193      8.099489
  H      -2.338709      1.418338      8.174270
  H      -2.683823      1.728824      6.466752
  H      -0.046118      0.582134      7.557497
  H      -0.404151      0.889254      5.842908
  H      -2.514813     -2.707314      6.419207
  H       0.084825     -4.060281      6.029771
  H      -0.879467     -3.906838      4.554091
  H      -2.941900     -4.595027      7.565719
  H      -2.687755     -6.333234      7.564996
  H      -0.791261     -4.154384      8.563798
  H      -1.444777     -5.534421      9.441175
  H       0.623395     -6.515009      9.004842
  H       0.997821     -5.368482      7.723034
  H      -0.857408     -7.790422      7.419152
  H       0.801393     -7.697717      6.827664
  H      -0.982281     -7.217875      5.068224
  H       0.264592     -5.997079      5.204182
  N      -4.383326     -3.127738      5.384392
  N      -4.493401     -2.283386      6.413699
  H      -5.217311     -2.552751      7.097494
  H      -4.551096     -1.292331      6.147000
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645629287916
  N      -3.117337     -3.506010      2.429683
  C      -2.718807     -4.405677      1.343955
  C      -2.663183     -5.834260      1.850395
  N      -3.833334     -6.139199      2.698233
  C      -5.102748     -6.219865      1.956144
  C      -6.244035     -5.970050      2.920346
  N      -6.036437     -4.693509      3.607749
  Mo     -4.062729     -4.272853      4.041999
  N      -2.774384     -5.531381      5.001491
  C      -3.423772     -6.835604      5.025782
  C      -3.587240     -7.317367      3.576274
  H      -4.420660     -6.803959      5.512032
  H      -2.841788     -7.584100      5.592494
  H      -4.420330     -8.029768      3.482954
  H      -2.672103     -7.825698      3.236839
  H      -7.173743     -5.975278      2.330395
  H      -6.324634     -6.826964      3.625651
  H      -5.100733     -5.426606      1.195868
  H      -5.208891     -7.193924      1.443648
  H      -1.710098     -4.169959      0.960861
  H      -3.399371     -4.320685      0.472175
  H      -1.785474     -5.945057      2.499426
  H      -2.573981     -6.550514      1.011262
  C      -2.382166      2.885483     -0.673919
  C      -3.046692      2.070370     -1.782019
  C      -4.549583      1.906120     -1.602509
  O      -4.875347      1.280073     -0.337031
  C      -4.739435     -0.085352     -0.308935
  O      -4.513910     -0.781413     -1.292026
  N      -4.915615     -0.534400      0.963664
  C      -4.592878     -1.889513      1.365992
  C      -3.204241     -2.068965      2.041853
  C      -2.077000     -1.642642      1.074337
  C      -0.758544     -1.456383      1.823340
  C      -0.836764     -0.210407      2.733477
  C      -2.295182      0.109411      3.111450
  C      -3.101487     -1.175587      3.313351
  C     -10.152475     -1.761162     11.668860
  C     -10.195799     -2.662947     10.435701
  C      -8.845887     -2.720629      9.748414
  O      -8.973027     -3.586519      8.593888
  C      -7.839255     -3.732774      7.848870
  O      -6.769329     -3.187657      8.124769
  N      -8.074875     -4.551334      6.793828
  C      -7.065669     -4.907201      5.814071
  C      -7.204593     -4.234080      4.416963
  C      -8.565306     -4.646646      3.812939
  C      -8.892356     -4.009201      2.453842
  C      -8.484911     -2.522054      2.398365
  C      -8.334088     -1.959530      3.809936
  C      -7.204973     -2.680856      4.555040
  C      -1.243026      3.085119      7.350681
  C      -1.884235      1.703546      7.228764
  C      -0.866441      0.652633      6.828727
  O      -1.552585     -0.613304      6.740988
  C      -0.777672     -1.662479      6.304375
  O       0.413422     -1.556793      6.020819
  N      -1.515629     -2.794520      6.237670
  C      -0.945033     -3.996635      5.658279
  C      -1.675301     -5.326557      5.960270
  C      -2.174425     -5.373464      7.420934
  C      -1.055540     -5.221349      8.463651
  C       0.208933     -6.040213      8.106493
  C      -0.091793     -7.092818      7.038806
  C      -0.587177     -6.443956      5.741085
  H      -2.805974      3.899975     -0.615325
  H      -1.301210      2.981004     -0.847987
  H      -2.522179      2.407750      0.306476
  H      -2.590484      1.070639     -1.849632
  H      -2.886331      2.554153     -2.760106
  H      -4.981951      1.311977     -2.419308
  H      -5.052905      2.882328     -1.554436
  H      -5.004585      0.176221      1.683325
  H      -4.656069     -2.513501      0.464617
  H      -5.352341     -2.244940      2.078422
  H      -1.986882     -2.346050      0.237710
  H      -2.365522     -0.684905      0.615138
  H       0.082414     -1.368412      1.119907
  H      -0.566171     -2.355466      2.432357
  H      -0.240440     -0.378191      3.643193
  H      -0.394878      0.658967      2.221191
  H      -2.758267      0.733290      2.330055
  H      -2.324138      0.705196      4.036850
  H      -2.610712     -1.769058      4.095724
  H      -4.110078     -0.950878      3.697204
  H      -9.874144     -0.731020     11.400160
  H      -9.418585     -2.124683     12.403786
  H     -11.132390     -1.725079     12.163772
  H     -10.947854     -2.293733      9.720436
  H     -10.498685     -3.683048     10.720450
  H      -8.068986     -3.123102     10.416918
  H      -8.519620     -1.722932      9.415364
  H      -9.013813     -4.927384      6.712548
  H      -7.073764     -6.001059      5.679860
  H      -6.090285     -4.624173      6.226355
  H      -8.659360     -5.742203      3.762594
  H      -9.328225     -4.317662      4.536887
  H      -9.974877     -4.113616      2.278804
  H      -8.398021     -4.557980      1.638519
  H      -7.519376     -2.421295      1.878264
  H      -9.217600     -1.943285      1.816398
  H      -9.289662     -2.056508      4.353765
  H      -8.109374     -0.881834      3.776496
  H      -7.224981     -2.398473      5.617145
  H      -6.243572     -2.326081      4.163674
  H      -1.986864      3.842940      7.632586
  H      -0.788692      3.398697      6.398604
  H      -0.451948      3.090930      8.115586
  H      -2.347147      1.411226      8.184752
  H      -2.690703      1.725046      6.477546
  H      -0.053074      0.578555      7.568572
  H      -0.409726      0.888686      5.854252
  H      -2.517362     -2.711423      6.422592
  H       0.084158     -4.060725      6.033578
  H      -0.878990     -3.907579      4.557143
  H      -2.943023     -4.600147      7.566689
  H      -2.687081     -6.338064      7.564888
  H      -0.793631     -4.158016      8.566881
  H      -1.446472     -5.539352      9.442697
  H       0.623041     -6.517533      9.007363
  H       0.997381     -5.369694      7.726700
  H      -0.855167     -7.793277      7.419509
  H       0.804027     -7.698484      6.829487
  H      -0.978503     -7.219050      5.068779
  H       0.266950     -5.997048      5.206921
  N      -4.382136     -3.131269      5.384093
  N      -4.493314     -2.287584      6.413820
  H      -5.218368     -2.557039      7.096340
  H      -4.550023     -1.296301      6.147735
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645631950717
  N      -3.118265     -3.504092      2.429744
  C      -2.719825     -4.403856      1.344036
  C      -2.664648     -5.832441      1.850492
  N      -3.834927     -6.137057      2.698259
  C      -5.104339     -6.217433      1.956187
  C      -6.245458     -5.967535      2.920551
  N      -6.037725     -4.691124      3.608074
  Mo     -4.063788     -4.270664      4.042077
  N      -2.775521     -5.529402      5.001331
  C      -3.425061     -6.833550      5.025737
  C      -3.589107     -7.315283      3.576284
  H      -4.421792     -6.801721      5.512281
  H      -2.842996     -7.582132      5.592252
  H      -4.422558     -8.027298      3.483252
  H      -2.674339     -7.824098      3.236561
  H      -7.175295     -5.972588      2.330730
  H      -6.326063     -6.824539      3.625749
  H      -5.102238     -5.424167      1.195923
  H      -5.210702     -7.191470      1.443692
  H      -1.711018     -4.168437      0.961056
  H      -3.400272     -4.318662      0.472181
  H      -1.787051     -5.943433      2.499644
  H      -2.575548     -6.548775      1.011418
  C      -2.373427      2.880968     -0.675916
  C      -3.037715      2.065855     -1.784157
  C      -4.541237      1.904879     -1.606952
  O      -4.870273      1.280768     -0.341369
  C      -4.736470     -0.084817     -0.311574
  O      -4.510090     -0.782250     -1.293496
  N      -4.914189     -0.532150      0.961410
  C      -4.592770     -1.887057      1.365523
  C      -3.204677     -2.066857      2.042301
  C      -2.076626     -1.640015      1.075921
  C      -0.758799     -1.454467      1.826211
  C      -0.837592     -0.208839      2.736770
  C      -2.296257      0.110829      3.113922
  C      -3.102953     -1.174158      3.314367
  C     -10.154927     -1.770521     11.673919
  C     -10.197015     -2.671759     10.440323
  C      -8.847605     -2.725552      9.751732
  O      -8.973639     -3.591052      8.596799
  C      -7.840095     -3.734040      7.850820
  O      -6.771217     -3.186815      8.126576
  N      -8.074519     -4.552352      6.795343
  C      -7.064929     -4.905808      5.815091
  C      -7.205918     -4.233080      4.417949
  C      -8.566195     -4.648503      3.814913
  C      -8.895458     -4.012238      2.455824
  C      -8.491071     -2.524321      2.399435
  C      -8.340249     -1.960961      3.810682
  C      -7.209315     -2.679782      4.555447
  C      -1.240029      3.087430      7.344435
  C      -1.881746      1.705979      7.223805
  C      -0.864284      0.654228      6.825234
  O      -1.550974     -0.611502      6.738642
  C      -0.776240     -1.661583      6.303946
  O       0.414832     -1.556594      6.020036
  N      -1.514850     -2.793218      6.237486
  C      -0.945061     -3.995538      5.657695
  C      -1.675957     -5.325050      5.959686
  C      -2.174538     -5.371841      7.420534
  C      -1.055126     -5.220482      8.462780
  C       0.208476     -6.040578      8.105321
  C      -0.093424     -7.092659      7.037443
  C      -0.588462     -6.442984      5.740031
  H      -2.795071      3.896483     -0.619473
  H      -1.291938      2.973833     -0.848096
  H      -2.516352      2.404858      0.304854
  H      -2.583458      1.065105     -1.849738
  H      -2.874736      2.548123     -2.762557
  H      -4.973494      1.310784     -2.423843
  H      -5.042658      2.882150     -1.560679
  H      -5.003218      0.179400      1.680147
  H      -4.655950     -2.512032      0.464827
  H      -5.352905     -2.241076      2.077910
  H      -1.985965     -2.342742      0.238811
  H      -2.364592     -0.681848      0.617262
  H       0.082875     -1.366447      1.123640
  H      -0.567286     -2.353843      2.435076
  H      -0.241842     -0.376903      3.646787
  H      -0.395424      0.660718      2.225037
  H      -2.758733      0.735260      2.332598
  H      -2.325844      0.706054      4.039677
  H      -2.613131     -1.768173      4.096936
  H      -4.111869     -0.949377      3.697334
  H      -9.879505     -0.739515     11.405533
  H      -9.419449     -2.132529     12.408004
  H     -11.134496     -1.737244     12.169712
  H     -10.950707     -2.304174      9.725943
  H     -10.496925     -3.692808     10.724821
  H      -8.069043     -3.126458     10.419244
  H      -8.524173     -1.726833      9.418957
  H      -9.012559     -4.930739      6.714595
  H      -7.070661     -5.999676      5.680854
  H      -6.089976     -4.620653      6.226934
  H      -8.658034     -5.744284      3.764972
  H      -9.329245     -4.320814      4.539310
  H      -9.977889     -4.118874      2.281544
  H      -8.400615     -4.560370      1.640365
  H      -7.526264     -2.421893      1.878365
  H      -9.225495     -1.947272      1.817943
  H      -9.295317     -2.059513      4.355130
  H      -8.117645     -0.882844      3.776614
  H      -7.229452     -2.397108      5.617447
  H      -6.248790     -2.323190      4.163630
  H      -1.983644      3.845834      7.625362
  H      -0.785339      3.399829      6.392141
  H      -0.449137      3.093768      8.109531
  H      -2.345110      1.414897      8.179951
  H      -2.687961      1.727031      6.472292
  H      -0.051149      0.580525      7.565372
  H      -0.407160      0.889024      5.850642
  H      -2.516600     -2.709476      6.422078
  H       0.084173     -4.060297      6.032787
  H      -0.879155     -3.906263      4.556566
  H      -2.942595     -4.598070      7.566766
  H      -2.687714     -6.336143      7.564617
  H      -0.792240     -4.157348      8.565609
  H      -1.445982     -5.537846      9.442064
  H       0.622189     -6.518505      9.006051
  H       0.997557     -5.370774      7.725574
  H      -0.857315     -7.792552      7.418141
  H       0.801818     -7.699062      6.827764
  H      -0.980271     -7.217502      5.067344
  H       0.265958     -5.996345      5.206097
  N      -4.382517     -3.128899      5.384203
  N      -4.493235     -2.285170      6.413943
  H      -5.218049     -2.554494      7.096818
  H      -4.549777     -1.293882      6.147858
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679163-Oi1J/orca E -6562.645633029929
  N      -3.118700     -3.503638      2.429896
  C      -2.720316     -4.403373      1.344137
  C      -2.665115     -5.831984      1.850509
  N      -3.835330     -6.136696      2.698342
  C      -5.104784     -6.217181      1.956330
  C      -6.245804     -5.967481      2.920857
  N      -6.038160     -4.691026      3.608363
  Mo     -4.064227     -4.270388      4.042151
  N      -2.775862     -5.529008      5.001397
  C      -3.424954     -6.833369      5.025750
  C      -3.589375     -7.314970      3.576263
  H      -4.421521     -6.802056      5.512665
  H      -2.842384     -7.581833      5.591884
  H      -4.422944     -8.026868      3.483447
  H      -2.674773     -7.823894      3.236251
  H      -7.175761     -5.972726      2.331227
  H      -6.326128     -6.824496      3.626064
  H      -5.102845     -5.423868      1.196111
  H      -5.211056     -7.191209      1.443804
  H      -1.711511     -4.167992      0.961141
  H      -3.400795     -4.318132      0.472307
  H      -1.787452     -5.943023      2.499565
  H      -2.576071     -6.548259      1.011379
  C      -2.371759      2.881198     -0.675708
  C      -3.035641      2.065884     -1.784044
  C      -4.539271      1.905210     -1.607515
  O      -4.868946      1.281412     -0.341949
  C      -4.735466     -0.084205     -0.311848
  O      -4.508852     -0.781866     -1.293558
  N      -4.913575     -0.531245      0.961172
  C      -4.592717     -1.886196      1.365563
  C      -3.204837     -2.066330      2.042709
  C      -2.076424     -1.639239      1.076863
  C      -0.758836     -1.453999      1.827673
  C      -0.837872     -0.208698      2.738667
  C      -2.296647      0.110983      3.115346
  C      -3.103525     -1.174006      3.315089
  C     -10.156148     -1.770523     11.673138
  C     -10.197968     -2.672039     10.439733
  C      -8.848044     -2.727043      9.752257
  O      -8.973716     -3.592912      8.597547
  C      -7.840043     -3.735822      7.851770
  O      -6.771472     -3.187808      8.127220
  N      -8.074235     -4.553979      6.796124
  C      -7.064628     -4.906607      5.815601
  C      -7.206278     -4.233516      4.418699
  C      -8.566574     -4.649314      3.815973
  C      -8.896534     -4.012975      2.457075
  C      -8.491865     -2.525160      2.400490
  C      -8.341191     -1.961594      3.811655
  C      -7.210299     -2.680284      4.556689
  C      -1.239681      3.088309      7.340621
  C      -1.881389      1.706748      7.221214
  C      -0.863873      0.654631      6.823693
  O      -1.550456     -0.611234      6.738539
  C      -0.775899     -1.661492      6.303971
  O       0.415094     -1.556646      6.019692
  N      -1.514730     -2.792973      6.237427
  C      -0.945140     -3.995246      5.657400
  C      -1.675945     -5.324774      5.959391
  C      -2.174074     -5.371780      7.420401
  C      -1.054302     -5.220847      8.462298
  C       0.208842     -6.041528      8.104523
  C      -0.093613     -7.093081      7.036262
  C      -0.588417     -6.442599      5.739182
  H      -2.792994      3.896924     -0.620020
  H      -1.290109      2.973510     -0.847167
  H      -2.515597      2.405582      0.305169
  H      -2.581539      1.065021     -1.849077
  H      -2.872059      2.547798     -2.762514
  H      -4.971250      1.311000     -2.424468
  H      -5.040569      2.882565     -1.561669
  H      -5.002829      0.180430      1.679752
  H      -4.655933     -2.511308      0.464971
  H      -5.353105     -2.239792      2.077886
  H      -1.985475     -2.341662      0.239544
  H      -2.364181     -0.680890      0.618449
  H       0.083066     -1.365766      1.125404
  H      -0.567577     -2.353609      2.436274
  H      -0.242557     -0.377158      3.648891
  H      -0.395373      0.661004      2.227471
  H      -2.758745      0.735688      2.334022
  H      -2.326522      0.705915      4.041281
  H      -2.614065     -1.768293      4.097691
  H      -4.112587     -0.949269      3.697703
  H      -9.879682     -0.739811     11.404697
  H      -9.421543     -2.132930     12.407902
  H     -11.136083     -1.736329     12.168145
  H     -10.950791     -2.304013      9.724664
  H     -10.498926     -3.692778     10.724239
  H      -8.070319     -3.128253     10.420573
  H      -8.523619     -1.728691      9.419375
  H      -9.012128     -4.932725      6.715357
  H      -7.069816     -6.000436      5.681019
  H      -6.089755     -4.621034      6.227326
  H      -8.658019     -5.745132      3.765874
  H      -9.329535     -4.322053      4.540657
  H      -9.979092     -4.119418      2.283494
  H      -8.402202     -4.561080      1.641301
  H      -7.526959     -2.422963      1.879543
  H      -9.226020     -1.948062      1.818710
  H      -9.296318     -2.060089      4.356017
  H      -8.118606     -0.883478      3.777474
  H      -7.231216     -2.398025      5.618799
  H      -6.249674     -2.323171      4.165616
  H      -1.983345      3.847017      7.620586
  H      -0.784736      3.399738      6.388129
  H      -0.448984      3.095366      8.105910
  H      -2.344787      1.416519      8.177603
  H      -2.687553      1.727074      6.469627
  H      -0.050671      0.581853      7.563849
  H      -0.406895      0.888394      5.848782
  H      -2.516428     -2.709095      6.422208
  H       0.084181     -4.060057      6.032250
  H      -0.879507     -3.905898      4.556258
  H      -2.941901     -4.597850      7.567001
  H      -2.687417     -6.335987      7.564477
  H      -0.790916     -4.157817      8.564954
  H      -1.445007     -5.537940      9.441727
  H       0.622354     -6.519981      9.005064
  H       0.998253     -5.372018      7.724937
  H      -0.857830     -7.792774      7.416677
  H       0.801345     -7.699796      6.826284
  H      -0.980086     -7.216664      5.065894
  H       0.266143     -5.995665      5.205716
  N      -4.382893     -3.128459      5.384158
  N      -4.493663     -2.284846      6.413959
  H      -5.218092     -2.554553      7.097107
  H      -4.550682     -1.293560      6.147974
