129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.480441020632
  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__5679164-zPK4/orca E -6562.501741907274
  N      -3.243630     -3.442488      2.438514
  C      -2.819552     -4.345551      1.348962
  C      -2.605943     -5.754235      1.866770
  N      -3.739592     -6.174577      2.722507
  C      -4.979930     -6.431172      1.963173
  C      -6.154294     -6.310147      2.908133
  N      -6.030177     -5.076568      3.707201
  Mo     -4.190624     -4.328489      3.939335
  N      -2.989454     -5.390956      5.142490
  C      -3.434649     -6.790446      5.089793
  C      -3.386475     -7.294594      3.640531
  H      -4.464284     -6.870237      5.474576
  H      -2.810454     -7.432906      5.728925
  H      -4.080700     -8.134089      3.493618
  H      -2.380747     -7.650167      3.382496
  H      -7.066298     -6.309744      2.297977
  H      -6.216080     -7.197790      3.566848
  H      -5.065022     -5.663200      1.181695
  H      -4.950190     -7.420372      1.475484
  H      -1.852257     -4.022917      0.937218
  H      -3.536018     -4.323597      0.507730
  H      -1.709834     -5.769738      2.500508
  H      -2.455129     -6.461602      1.032478
  C      -2.491592      2.928045     -1.211736
  C      -3.236162      1.999660     -2.169603
  C      -4.708829      1.826533     -1.832313
  O      -4.898887      1.305161     -0.487674
  C      -4.774364     -0.045320     -0.358180
  O      -4.608927     -0.833157     -1.281323
  N      -4.878691     -0.390298      0.960289
  C      -4.650362     -1.736998      1.422095
  C      -3.255457     -1.985764      2.067330
  C      -2.133577     -1.621014      1.076122
  C      -0.766213     -1.610746      1.761371
  C      -0.690651     -0.484773      2.824238
  C      -2.087431      0.047571      3.176096
  C      -3.078798     -1.105110      3.337858
  C     -10.199319     -0.492199     10.865539
  C     -10.168517     -1.713377      9.946748
  C      -8.869625     -1.777763      9.171032
  O      -8.926834     -2.959282      8.315027
  C      -7.850981     -3.211982      7.541352
  O      -6.823528     -2.515117      7.539828
  N      -8.052253     -4.326587      6.797157
  C      -7.062480     -4.886924      5.901436
  C      -7.284018     -4.592716      4.390217
  C      -8.560867     -5.330886      3.925270
  C      -9.111294     -4.784707      2.606412
  C      -9.642945     -3.348182      2.795949
  C      -8.960956     -2.656104      3.986952
  C      -7.493932     -3.071749      4.125100
  C      -0.836886      2.477771      9.318082
  C      -1.604320      1.335807      8.652940
  C      -0.662085      0.264961      8.140542
  O      -1.463552     -0.787787      7.542300
  C      -0.756883     -1.770032      6.915600
  O       0.462826     -1.798920      6.816997
  N      -1.618169     -2.708166      6.416452
  C      -1.149775     -3.748561      5.538248
  C      -1.679466     -5.166818      5.823076
  C      -1.839789     -5.396401      7.342085
  C      -0.527081     -5.210036      8.125581
  C       0.699980     -5.800543      7.395097
  C       0.274839     -6.801587      6.321816
  C      -0.607663     -6.151412      5.245662
  H      -2.939598      3.933396     -1.202861
  H      -1.437476      3.032427     -1.503765
  H      -2.517900      2.542074     -0.182230
  H      -2.759938      1.007312     -2.196669
  H      -3.186814      2.395773     -3.197466
  H      -5.204933      1.155556     -2.546228
  H      -5.229944      2.793715     -1.814972
  H      -4.960163      0.365709      1.632651
  H      -4.779582     -2.399191      0.555584
  H      -5.409541     -1.998452      2.175445
  H      -2.156978     -2.259195      0.185021
  H      -2.354396     -0.611295      0.701055
  H       0.028332     -1.488488      1.011750
  H      -0.592036     -2.590782      2.236652
  H      -0.202789     -0.860339      3.739015
  H      -0.066125      0.342780      2.457021
  H      -2.436882      0.749743      2.402402
  H      -2.046340      0.621463      4.114594
  H      -2.702903     -1.743621      4.146973
  H      -4.057353     -0.727359      3.674713
  H     -10.109157      0.442342     10.291966
  H      -9.376586     -0.518925     11.595503
  H     -11.142300     -0.450620     11.426362
  H     -11.010515     -1.677337      9.237722
  H     -10.282901     -2.636548     10.536141
  H      -8.000062     -1.868364      9.838771
  H      -8.732920     -0.886716      8.540942
  H      -8.941161     -4.799386      6.926603
  H      -7.031643     -5.978800      6.045877
  H      -6.086857     -4.489617      6.202795
  H      -8.399646     -6.416587      3.896476
  H      -9.326453     -5.176249      4.702646
  H      -9.902407     -5.444456      2.222303
  H      -8.315155     -4.784924      1.844704
  H      -9.472998     -2.767751      1.876577
  H     -10.731348     -3.365110      2.956117
  H      -9.497524     -2.884864      4.920913
  H      -9.013983     -1.563096      3.872450
  H      -7.027531     -2.475481      4.915634
  H      -6.968220     -2.825102      3.191394
  H      -1.524687      3.251615      9.684302
  H      -0.140014      2.954879      8.612917
  H      -0.249998      2.117359     10.175889
  H      -2.309713      0.883781      9.368378
  H      -2.203534      1.720058      7.811743
  H      -0.060302     -0.167290      8.955076
  H       0.030790      0.661321      7.383089
  H      -2.598998     -2.493392      6.493914
  H      -0.059765     -3.740176      5.653621
  H      -1.356399     -3.523367      4.475202
  H      -2.610393     -4.712109      7.724595
  H      -2.218789     -6.418296      7.494724
  H      -0.361571     -4.142504      8.324620
  H      -0.650770     -5.693233      9.106679
  H       1.375101     -6.283235      8.116058
  H       1.284336     -4.992581      6.925950
  H      -0.275583     -7.632395      6.795077
  H       1.155368     -7.251978      5.839147
  H      -1.083026     -6.946474      4.659396
  H       0.021439     -5.592534      4.533370
  N      -4.594037     -2.954883      5.063409
  N      -4.827380     -2.030776      5.918456
  H      -5.649497     -2.194101      6.573142
  H      -4.135240     -1.288662      5.855025
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.504815100477
  N      -3.235951     -3.452619      2.395110
  C      -2.840707     -4.375142      1.313325
  C      -2.654150     -5.778401      1.848054
  N      -3.787107     -6.160336      2.720242
  C      -5.038271     -6.396194      1.971918
  C      -6.198752     -6.245920      2.925719
  N      -6.046145     -5.013399      3.721006
  Mo     -4.191226     -4.286514      3.923904
  N      -2.993288     -5.353527      5.129920
  C      -3.457644     -6.750092      5.088405
  C      -3.441665     -7.275799      3.645506
  H      -4.483718     -6.813553      5.487110
  H      -2.835916     -7.396844      5.725529
  H      -4.152008     -8.104766      3.515589
  H      -2.446399     -7.651601      3.376697
  H      -7.118490     -6.232754      2.326807
  H      -6.266876     -7.129592      3.588344
  H      -5.114229     -5.632454      1.185160
  H      -5.033412     -7.389462      1.491798
  H      -1.870073     -4.080712      0.888292
  H      -3.564925     -4.347066      0.478771
  H      -1.753231     -5.805596      2.473851
  H      -2.528003     -6.500875      1.022582
  C      -2.343839      2.829522     -1.374629
  C      -3.128201      1.905860     -2.304913
  C      -4.600818      1.782955     -1.945889
  O      -4.789045      1.292268     -0.589422
  C      -4.702462     -0.058942     -0.436864
  O      -4.570969     -0.867254     -1.347538
  N      -4.802315     -0.377717      0.888536
  C      -4.608504     -1.722855      1.371447
  C      -3.213664     -2.001772      2.003139
  C      -2.092914     -1.686784      0.993528
  C      -0.717241     -1.707148      1.661584
  C      -0.592922     -0.565448      2.702277
  C      -1.968046      0.016968      3.059341
  C      -2.991913     -1.102162      3.254484
  C     -10.165843     -0.709425     11.065451
  C     -10.206345     -1.876597     10.079272
  C      -8.891577     -2.009153      9.339467
  O      -9.011692     -3.126398      8.413888
  C      -7.920531     -3.366515      7.668344
  O      -6.881164     -2.700772      7.771798
  N      -8.114444     -4.410199      6.829885
  C      -7.103939     -4.916436      5.921700
  C      -7.296098     -4.539023      4.421788
  C      -8.570545     -5.254119      3.918295
  C      -9.110276     -4.653475      2.618580
  C      -9.638709     -3.223698      2.860557
  C      -8.961939     -2.580942      4.081875
  C      -7.497299     -3.008371      4.213405
  C      -0.931069      2.463671      9.464180
  C      -1.729425      1.370591      8.754703
  C      -0.811628      0.304942      8.186823
  O      -1.619521     -0.725422      7.552431
  C      -0.896166     -1.679893      6.896404
  O       0.323212     -1.674283      6.796783
  N      -1.723009     -2.651601      6.401115
  C      -1.210218     -3.680105      5.528248
  C      -1.689496     -5.116660      5.817903
  C      -1.838805     -5.350112      7.337400
  C      -0.532884     -5.134671      8.125381
  C       0.709163     -5.692851      7.394455
  C       0.310055     -6.701274      6.318685
  C      -0.588728     -6.073054      5.242378
  H      -2.761759      3.847780     -1.379372
  H      -1.291080      2.896934     -1.682016
  H      -2.367799      2.464009     -0.337678
  H      -2.681938      0.899424     -2.319064
  H      -3.080682      2.281027     -3.340677
  H      -5.125706      1.113923     -2.640801
  H      -5.092874      2.765366     -1.940427
  H      -4.854231      0.392235      1.547808
  H      -4.767167     -2.395567      0.518153
  H      -5.365270     -1.949635      2.138178
  H      -2.146143     -2.339444      0.114362
  H      -2.288093     -0.677445      0.603287
  H       0.071224     -1.622721      0.900518
  H      -0.567998     -2.683719      2.151894
  H      -0.106184     -0.938985      3.618214
  H       0.052507      0.235154      2.312362
  H      -2.305416      0.714640      2.276457
  H      -1.897250      0.607424      3.985873
  H      -2.622752     -1.738797      4.069997
  H      -3.955376     -0.687743      3.592714
  H      -9.978173      0.244054     10.549548
  H      -9.373585     -0.846795     11.816352
  H     -11.120526     -0.618116     11.599875
  H     -11.017559     -1.729978      9.348989
  H     -10.417604     -2.817465     10.611017
  H      -8.054977     -2.210142     10.025076
  H      -8.652633     -1.103799      8.760337
  H      -9.013110     -4.877589      6.896262
  H      -7.087496     -6.015394      5.998378
  H      -6.131777     -4.550554      6.268655
  H      -8.411465     -6.338433      3.846169
  H      -9.340942     -5.129188      4.696375
  H      -9.900475     -5.294982      2.202915
  H      -8.308890     -4.625566      1.863179
  H      -9.460175     -2.608518      1.965730
  H     -10.728339     -3.242748      3.012291
  H      -9.506099     -2.843134      5.002622
  H      -9.010140     -1.484081      4.009066
  H      -7.032877     -2.445338      5.028564
  H      -6.963185     -2.729485      3.293699
  H      -1.598294      3.234443      9.872496
  H      -0.229978      2.957591      8.775011
  H      -0.344934      2.050982     10.298564
  H      -2.437748      0.901669      9.456219
  H      -2.325396      1.811405      7.940647
  H      -0.210119     -0.166115      8.979712
  H      -0.117098      0.722681      7.442584
  H      -2.717641     -2.487944      6.484194
  H      -0.121290     -3.627510      5.641912
  H      -1.427775     -3.466335      4.464846
  H      -2.626894     -4.686924      7.721554
  H      -2.192181     -6.381318      7.489043
  H      -0.392809     -4.064260      8.328084
  H      -0.644454     -5.622910      9.105412
  H       1.395840     -6.160594      8.114537
  H       1.273769     -4.869654      6.927425
  H      -0.219560     -7.546587      6.790190
  H       1.202468     -7.128470      5.836462
  H      -1.039169     -6.880296      4.656110
  H       0.027341     -5.498242      4.531041
  N      -4.543635     -2.884820      4.993399
  N      -4.760608     -1.891015      5.831293
  H      -5.587052     -1.981461      6.489619
  H      -4.087049     -1.105785      5.753244
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.508552859161
  N      -3.230383     -3.463790      2.436312
  C      -2.849819     -4.350854      1.320901
  C      -2.645983     -5.766028      1.810739
  N      -3.760371     -6.176888      2.692188
  C      -5.021741     -6.400152      1.960693
  C      -6.164608     -6.284444      2.938684
  N      -6.008278     -5.069233      3.759306
  Mo     -4.155761     -4.337115      3.965503
  N      -2.925286     -5.434088      5.110056
  C      -3.377256     -6.834891      5.031103
  C      -3.389538     -7.318940      3.574410
  H      -4.393467     -6.923559      5.450040
  H      -2.736691     -7.496075      5.633808
  H      -4.096805     -8.148280      3.432095
  H      -2.397878     -7.679116      3.272792
  H      -7.091833     -6.260402      2.352515
  H      -6.219284     -7.184381      3.580069
  H      -5.116899     -5.615419      1.197000
  H      -5.019344     -7.379410      1.452743
  H      -1.889371     -4.039002      0.886328
  H      -3.590471     -4.302052      0.501866
  H      -1.733609     -5.805488      2.418894
  H      -2.532318     -6.465042      0.963489
  C      -2.494134      2.895829     -1.256075
  C      -3.301183      1.978067     -2.172656
  C      -4.759691      1.835922     -1.766278
  O      -4.898878      1.323383     -0.411800
  C      -4.797006     -0.029244     -0.283064
  O      -4.687965     -0.822421     -1.209742
  N      -4.855771     -0.369490      1.039622
  C      -4.640509     -1.720920      1.494139
  C      -3.224847     -2.002399      2.076243
  C      -2.139032     -1.664181      1.035409
  C      -0.741045     -1.687821      1.653696
  C      -0.586599     -0.558964      2.702976
  C      -1.952141      0.011332      3.112750
  C      -2.963835     -1.115454      3.330171
  C     -10.243992     -0.275623     10.674711
  C     -10.245199     -1.548828      9.828841
  C      -8.929439     -1.717475      9.097714
  O      -9.009693     -2.935240      8.306344
  C      -7.912011     -3.204858      7.575983
  O      -6.912171     -2.475612      7.574559
  N      -8.067579     -4.338032      6.850394
  C      -7.047450     -4.882891      5.976926
  C      -7.259548     -4.596608      4.461756
  C      -8.528209     -5.354629      4.005646
  C      -9.091736     -4.823699      2.686053
  C      -9.641296     -3.393289      2.869464
  C      -8.962242     -2.685610      4.053296
  C      -7.489405     -3.082407      4.186225
  C      -0.930547      2.345198      9.556578
  C      -1.750267      1.281216      8.827109
  C      -0.847039      0.226076      8.217515
  O      -1.659746     -0.793732      7.567754
  C      -0.925297     -1.729568      6.892710
  O       0.292860     -1.693003      6.779477
  N      -1.727983     -2.721213      6.397774
  C      -1.185165     -3.732825      5.516927
  C      -1.623947     -5.188514      5.792315
  C      -1.748774     -5.454868      7.307513
  C      -0.440704     -5.225107      8.086645
  C       0.806636     -5.737583      7.331117
  C       0.419548     -6.734285      6.240799
  C      -0.506466     -6.107653      5.187230
  H      -2.921243      3.909969     -1.231781
  H      -1.453093      2.977757     -1.597893
  H      -2.479483      2.515372     -0.224449
  H      -2.846487      0.976257     -2.216841
  H      -3.292122      2.368648     -3.203747
  H      -5.301643      1.172432     -2.453355
  H      -5.259972      2.813488     -1.729649
  H      -4.893472      0.389769      1.712189
  H      -4.821554     -2.380127      0.634742
  H      -5.372184     -1.965617      2.280049
  H      -2.219360     -2.302683      0.148088
  H      -2.352468     -0.649968      0.668376
  H       0.019759     -1.588815      0.866724
  H      -0.570641     -2.670063      2.125261
  H      -0.067401     -0.940132      3.596013
  H       0.040995      0.249787      2.300995
  H      -2.319571      0.715176      2.349268
  H      -1.852907      0.592751      4.042295
  H      -2.564272     -1.759962      4.124798
  H      -3.918113     -0.707868      3.699637
  H     -10.094078      0.618668     10.051562
  H      -9.443882     -0.297172     11.429558
  H     -11.199079     -0.158324     11.203463
  H     -11.064584     -1.516623      9.093627
  H     -10.419074     -2.429560     10.466611
  H      -8.082482     -1.807057      9.793999
  H      -8.724422     -0.878132      8.415600
  H      -8.947447     -4.830533      6.967864
  H      -7.001409     -5.973863      6.125973
  H      -6.084407     -4.464260      6.291671
  H      -8.353959     -6.438189      3.982806
  H      -9.291692     -5.204841      4.785884
  H      -9.875855     -5.496043      2.309326
  H      -8.298814     -4.817794      1.920960
  H      -9.482618     -2.816209      1.945957
  H     -10.728752     -3.423258      3.034285
  H      -9.491570     -2.915292      4.991025
  H      -9.029820     -1.594118      3.932170
  H      -7.024395     -2.476639      4.969461
  H      -6.969649     -2.836990      3.248262
  H      -1.584114      3.109813      9.997245
  H      -0.234643      2.852421      8.871844
  H      -0.336492      1.902396     10.369738
  H      -2.452476      0.798326      9.525164
  H      -2.352455      1.754974      8.037105
  H      -0.237869     -0.265740      8.991894
  H      -0.160227      0.660570      7.476052
  H      -2.734347     -2.600423      6.493887
  H      -0.097202     -3.650798      5.623428
  H      -1.415508     -3.513564      4.457182
  H      -2.548699     -4.820128      7.714522
  H      -2.075890     -6.497217      7.442613
  H      -0.323707     -4.156082      8.310378
  H      -0.528847     -5.735449      9.057443
  H       1.513091     -6.202431      8.033758
  H       1.345504     -4.891862      6.873866
  H      -0.084451     -7.600637      6.702180
  H       1.316101     -7.130953      5.740572
  H      -0.943656     -6.915396      4.591401
  H       0.087988     -5.506129      4.479584
  N      -4.490611     -2.983654      5.062411
  N      -4.688276     -2.012946      5.944346
  H      -5.455461     -2.129407      6.635088
  H      -4.070278     -1.190389      5.889610
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.510104954194
  N      -3.223370     -3.457056      2.412519
  C      -2.807197     -4.351528      1.315522
  C      -2.604714     -5.760651      1.823143
  N      -3.737151     -6.165414      2.683788
  C      -4.985127     -6.390128      1.930106
  C      -6.147379     -6.271653      2.887766
  N      -6.008039     -5.052521      3.709219
  Mo     -4.164923     -4.315146      3.942985
  N      -2.943470     -5.411332      5.101449
  C      -3.392625     -6.810747      5.029322
  C      -3.384106     -7.304231      3.578295
  H      -4.411961     -6.901291      5.439423
  H      -2.756826     -7.465706      5.644343
  H      -4.090399     -8.132837      3.430553
  H      -2.387765     -7.667891      3.295126
  H      -7.062183     -6.251944      2.285119
  H      -6.212427     -7.168823      3.532085
  H      -5.066219     -5.607514      1.162703
  H      -4.973623     -7.370648      1.424482
  H      -1.840144     -4.035276      0.901180
  H      -3.529215     -4.316433      0.479433
  H      -1.705051     -5.789187      2.451160
  H      -2.469984     -6.468216      0.986116
  C      -2.499482      2.893858     -1.311328
  C      -3.249533      1.946833     -2.246291
  C      -4.717654      1.771405     -1.890850
  O      -4.893217      1.267962     -0.537036
  C      -4.765331     -0.080540     -0.390847
  O      -4.602752     -0.879940     -1.304286
  N      -4.863181     -0.409015      0.932684
  C      -4.633791     -1.750312      1.408158
  C      -3.231632     -1.996136      2.038251
  C      -2.120627     -1.640897      1.028829
  C      -0.742726     -1.631647      1.690246
  C      -0.645829     -0.491929      2.734409
  C      -2.035734      0.053718      3.092828
  C      -3.032342     -1.089974      3.289849
  C     -10.181909     -0.419730     10.810016
  C     -10.158977     -1.667027      9.926694
  C      -8.859056     -1.764129      9.155502
  O      -8.916395     -2.966387      8.333440
  C      -7.834271     -3.202754      7.557371
  O      -6.838380     -2.470278      7.529492
  N      -7.999772     -4.343513      6.838653
  C      -6.999636     -4.886317      5.943407
  C      -7.245005     -4.582013      4.438842
  C      -8.544434     -5.297237      3.993952
  C      -9.136825     -4.710221      2.709920
  C      -9.641404     -3.271872      2.953015
  C      -8.903018     -2.614651      4.130574
  C      -7.439082     -3.056152      4.204429
  C      -1.025607      2.381747      9.517539
  C      -1.789831      1.274714      8.791042
  C      -0.833921      0.249164      8.218271
  O      -1.610381     -0.802943      7.580195
  C      -0.860974     -1.747713      6.935492
  O       0.356659     -1.700355      6.806214
  N      -1.671426     -2.726910      6.439546
  C      -1.153042     -3.749078      5.561618
  C      -1.658462     -5.185569      5.818332
  C      -1.825623     -5.455483      7.326389
  C      -0.528042     -5.261796      8.130007
  C       0.720493     -5.802940      7.396132
  C       0.327856     -6.788513      6.297697
  C      -0.559926     -6.133550      5.229500
  H      -2.952750      3.896854     -1.313075
  H      -1.449216      2.999179     -1.616556
  H      -2.512430      2.523920     -0.275920
  H      -2.768306      0.956660     -2.263753
  H      -3.213344      2.327607     -3.280466
  H      -5.217878      1.088246     -2.590161
  H      -5.243091      2.736345     -1.881967
  H      -4.943202      0.355750      1.595302
  H      -4.772257     -2.421252      0.549686
  H      -5.386089     -2.003426      2.171919
  H      -2.160627     -2.284444      0.142823
  H      -2.343732     -0.633519      0.649759
  H       0.040167     -1.522701      0.926550
  H      -0.567019     -2.606477      2.175595
  H      -0.150313     -0.855101      3.647022
  H      -0.021275      0.326264      2.346811
  H      -2.391416      0.741375      2.309276
  H      -1.980020      0.647165      4.018165
  H      -2.651596     -1.715375      4.106310
  H      -4.006943     -0.695063      3.615683
  H     -10.083538      0.497244     10.210022
  H      -9.360113     -0.432485     11.541405
  H     -11.125166     -0.354359     11.368376
  H     -10.999827     -1.645575      9.215591
  H     -10.281371     -2.571682     10.542705
  H      -7.990937     -1.837919      9.827240
  H      -8.707870     -0.897090      8.495616
  H      -8.873027     -4.841753      6.978143
  H      -6.949807     -5.977971      6.085943
  H      -6.030020     -4.466440      6.238256
  H      -8.399489     -6.383401      3.935088
  H      -9.281140     -5.152238      4.799692
  H      -9.950448     -5.350195      2.339310
  H      -8.370768     -4.699251      1.918376
  H      -9.498908     -2.673294      2.040623
  H     -10.722960     -3.278217      3.154685
  H      -9.407438     -2.853597      5.079213
  H      -8.942789     -1.519013      4.039155
  H      -6.927927     -2.484564      4.986897
  H      -6.943104     -2.803427      3.255099
  H      -1.716824      3.127585      9.932136
  H      -0.336566      2.903873      8.837094
  H      -0.430820      1.976396     10.349661
  H      -2.486016      0.776025      9.483925
  H      -2.395590      1.709926      7.979970
  H      -0.218953     -0.205845      9.010517
  H      -0.154524      0.694760      7.477268
  H      -2.673107     -2.603240      6.546716
  H      -0.064556     -3.713735      5.686739
  H      -1.356860     -3.512849      4.500476
  H      -2.617232     -4.802210      7.720448
  H      -2.183843     -6.489582      7.449345
  H      -0.388696     -4.196118      8.359182
  H      -0.647383     -5.772458      9.097022
  H       1.402565     -6.286018      8.110352
  H       1.287909     -4.970052      6.949884
  H      -0.208071     -7.641032      6.748647
  H       1.221782     -7.209017      5.812833
  H      -1.013613     -6.927519      4.622408
  H       0.063837     -5.548143      4.533885
  N      -4.525980     -2.963457      5.014976
  N      -4.743548     -2.001992      5.878420
  H      -5.543737     -2.095739      6.512204
  H      -4.146303     -1.188474      5.856108
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.511912044309
  N      -3.225055     -3.470667      2.362332
  C      -2.831461     -4.377220      1.267491
  C      -2.640392     -5.785445      1.784409
  N      -3.764995     -6.170228      2.664763
  C      -5.027673     -6.387254      1.932712
  C      -6.172421     -6.248135      2.908588
  N      -6.006461     -5.024385      3.715850
  Mo     -4.153174     -4.301902      3.915140
  N      -2.927458     -5.400682      5.064049
  C      -3.387701     -6.797124      5.011961
  C      -3.408872     -7.303833      3.565141
  H      -4.400805     -6.875849      5.439968
  H      -2.747860     -7.451158      5.623671
  H      -4.127194     -8.125623      3.438538
  H      -2.421512     -7.681970      3.269278
  H      -7.100374     -6.223785      2.323901
  H      -6.234436     -7.138252      3.562821
  H      -5.112785     -5.610063      1.160401
  H      -5.036183     -7.372021      1.435116
  H      -1.864842     -4.074804      0.841067
  H      -3.561658     -4.339107      0.438634
  H      -1.732891     -5.818779      2.400943
  H      -2.524407     -6.501999      0.952206
  C      -2.420601      2.873886     -1.334639
  C      -3.199152      1.949233     -2.268717
  C      -4.667608      1.803830     -1.901484
  O      -4.841443      1.296440     -0.549025
  C      -4.740413     -0.055180     -0.411474
  O      -4.602389     -0.852562     -1.330755
  N      -4.829671     -0.388631      0.911359
  C      -4.619158     -1.736344      1.377924
  C      -3.213601     -2.011631      1.988614
  C      -2.108562     -1.673578      0.967366
  C      -0.723510     -1.699783      1.614015
  C      -0.589300     -0.572436      2.668568
  C      -1.962054      0.001727      3.047782
  C      -2.981847     -1.120660      3.245559
  C     -10.108110     -0.411544     10.893654
  C     -10.085828     -1.653026     10.002168
  C      -8.791357     -1.738838      9.221091
  O      -8.848532     -2.938106      8.393903
  C      -7.778177     -3.157432      7.597958
  O      -6.791251     -2.413872      7.557306
  N      -7.941573     -4.298993      6.881254
  C      -6.953080     -4.824765      5.962449
  C      -7.232621     -4.547475      4.455520
  C      -8.519113     -5.302758      4.045216
  C      -9.139403     -4.763799      2.753564
  C      -9.676047     -3.331869      2.963477
  C      -8.939278     -2.624784      4.112454
  C      -7.464931     -3.031569      4.178899
  C      -1.258806      2.311209      9.651319
  C      -1.973197      1.206208      8.872334
  C      -0.974315      0.242199      8.266868
  O      -1.709336     -0.812281      7.586909
  C      -0.928844     -1.715780      6.921362
  O       0.288609     -1.637463      6.810396
  N      -1.708516     -2.713845      6.416161
  C      -1.160195     -3.724485      5.544414
  C      -1.651740     -5.165552      5.793378
  C      -1.830459     -5.435383      7.300104
  C      -0.541308     -5.226547      8.114025
  C       0.719046     -5.754968      7.391002
  C       0.346550     -6.747314      6.291026
  C      -0.539026     -6.103403      5.213925
  H      -2.851780      3.886557     -1.326512
  H      -1.370908      2.958081     -1.648283
  H      -2.432872      2.497879     -0.301280
  H      -2.739920      0.948912     -2.296046
  H      -3.163547      2.335270     -3.300973
  H      -5.188694      1.135718     -2.600105
  H      -5.171820      2.779885     -1.882311
  H      -4.888652      0.374095      1.578438
  H      -4.781644     -2.400514      0.518469
  H      -5.366036     -1.978605      2.150070
  H      -2.172783     -2.309265      0.076926
  H      -2.314442     -0.658780      0.598485
  H       0.053221     -1.601906      0.842549
  H      -0.564283     -2.682527      2.089167
  H      -0.092928     -0.956960      3.573310
  H       0.050216      0.235044      2.282844
  H      -2.310837      0.704878      2.274886
  H      -1.882501      0.584721      3.978054
  H      -2.606849     -1.761178      4.053755
  H      -3.944068     -0.706989      3.585806
  H     -10.018634      0.509730     10.298906
  H      -9.280731     -0.425137     11.618697
  H     -11.047359     -0.354387     11.459482
  H     -10.931998     -1.631316      9.297462
  H     -10.199135     -2.562167     10.613251
  H      -7.918077     -1.811129      9.886645
  H      -8.650075     -0.866769      8.565033
  H      -8.800567     -4.814305      7.044255
  H      -6.878493     -5.913564      6.113052
  H      -5.985848     -4.386078      6.233579
  H      -8.347170     -6.386857      4.009855
  H      -9.249710     -5.155864      4.856207
  H      -9.941194     -5.432843      2.409763
  H      -8.382666     -4.756073      1.953026
  H      -9.558788     -2.755900      2.033149
  H     -10.754632     -3.358277      3.179069
  H      -9.426770     -2.848138      5.073514
  H      -9.005270     -1.533317      3.990459
  H      -6.956835     -2.424449      4.933899
  H      -6.990264     -2.797183      3.214591
  H      -1.981862      3.012527     10.088779
  H      -0.584632      2.886739      8.999708
  H      -0.656062      1.895199     10.472289
  H      -2.655148      0.653061      9.537443
  H      -2.588782      1.650525      8.073585
  H      -0.344141     -0.217516      9.044237
  H      -0.310656      0.741536      7.545909
  H      -2.710145     -2.622480      6.527050
  H      -0.074822     -3.674362      5.687301
  H      -1.350581     -3.489845      4.480012
  H      -2.632529     -4.790002      7.686610
  H      -2.178920     -6.472797      7.421389
  H      -0.415607     -4.158949      8.342745
  H      -0.662976     -5.737350      9.080858
  H       1.401073     -6.228336      8.111716
  H       1.280094     -4.916535      6.947404
  H      -0.184230     -7.604501      6.739160
  H       1.249018     -7.159328      5.814743
  H      -0.980395     -6.902238      4.604459
  H       0.084021     -5.512950      4.522096
  N      -4.480903     -2.929730      4.975688
  N      -4.670613     -1.957020      5.828170
  H      -5.474193     -2.032063      6.483469
  H      -4.073152     -1.138094      5.766220
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.512638690120
  N      -3.211760     -3.469385      2.360530
  C      -2.826110     -4.366722      1.256960
  C      -2.642335     -5.780208      1.761411
  N      -3.767076     -6.165301      2.640514
  C      -5.033749     -6.365371      1.910163
  C      -6.174840     -6.228833      2.890754
  N      -5.998467     -5.015729      3.710995
  Mo     -4.142677     -4.302809      3.912071
  N      -2.918748     -5.419237      5.042338
  C      -3.382234     -6.814819      4.981135
  C      -3.414223     -7.308377      3.529868
  H      -4.392519     -6.896423      5.416428
  H      -2.740050     -7.475464      5.582841
  H      -4.139007     -8.124079      3.400453
  H      -2.430816     -7.690910      3.226402
  H      -7.106277     -6.192438      2.311573
  H      -6.238793     -7.125204      3.535904
  H      -5.115510     -5.579159      1.146665
  H      -5.052035     -7.344505      1.401693
  H      -1.858243     -4.064550      0.832081
  H      -3.557376     -4.316083      0.429527
  H      -1.734248     -5.822964      2.376498
  H      -2.531255     -6.490893      0.923478
  C      -2.380907      2.867509     -1.343869
  C      -3.197923      1.957086     -2.258920
  C      -4.659380      1.837209     -1.856281
  O      -4.808761      1.332022     -0.500122
  C      -4.728342     -0.021284     -0.365551
  O      -4.630094     -0.820339     -1.288477
  N      -4.794526     -0.354372      0.958710
  C      -4.599248     -1.706489      1.420006
  C      -3.184437     -2.009453      1.994755
  C      -2.100878     -1.695545      0.944172
  C      -0.699883     -1.749944      1.554349
  C      -0.513608     -0.623748      2.602388
  C      -1.863334     -0.020457      3.016429
  C      -2.900053     -1.121530      3.243756
  C     -10.063646     -0.437903     10.918737
  C     -10.039966     -1.683521     10.033032
  C      -8.753420     -1.761314      9.238390
  O      -8.807683     -2.966480      8.420983
  C      -7.743650     -3.178665      7.616909
  O      -6.769559     -2.420068      7.557687
  N      -7.907001     -4.319825      6.900459
  C      -6.927272     -4.832882      5.964975
  C      -7.218266     -4.541739      4.462720
  C      -8.508578     -5.293379      4.060818
  C      -9.150369     -4.738631      2.786137
  C      -9.683617     -3.309296      3.020746
  C      -8.924638     -2.612878      4.161791
  C      -7.450181     -3.023284      4.196990
  C      -1.403822      2.349698      9.580404
  C      -2.102499      1.229789      8.807947
  C      -1.090716      0.276070      8.205506
  O      -1.807792     -0.797518      7.536368
  C      -1.006395     -1.699623      6.892683
  O       0.209401     -1.597536      6.789352
  N      -1.759260     -2.721131      6.393673
  C      -1.174257     -3.738273      5.552133
  C      -1.660764     -5.181800      5.798606
  C      -1.864012     -5.449563      7.303084
  C      -0.588602     -5.236101      8.138071
  C       0.685122     -5.761943      7.436436
  C       0.334409     -6.757383      6.331539
  C      -0.535085     -6.117640      5.238365
  H      -2.793891      3.887607     -1.325302
  H      -1.337765      2.933379     -1.682746
  H      -2.374836      2.491280     -0.310501
  H      -2.757055      0.948901     -2.297369
  H      -3.180566      2.342873     -3.291743
  H      -5.208846      1.178702     -2.542161
  H      -5.145891      2.821894     -1.824613
  H      -4.824443      0.408805      1.627142
  H      -4.796038     -2.367105      0.564989
  H      -5.331136     -1.934501      2.210668
  H      -2.202343     -2.331309      0.056749
  H      -2.295660     -0.677100      0.579165
  H       0.058033     -1.670536      0.762323
  H      -0.549213     -2.734576      2.028307
  H      -0.002029     -1.017601      3.495263
  H       0.132657      0.169362      2.198675
  H      -2.218478      0.688497      2.251719
  H      -1.746759      0.562449      3.942995
  H      -2.516779     -1.767450      4.044170
  H      -3.844232     -0.686220      3.606962
  H      -9.988927      0.481243     10.318694
  H      -9.228247     -0.440742     11.634659
  H     -10.997043     -0.386440     11.494568
  H     -10.893839     -1.673098      9.337495
  H     -10.138198     -2.590621     10.649708
  H      -7.872391     -1.820810      9.895317
  H      -8.628702     -0.891545      8.575686
  H      -8.758966     -4.843128      7.074259
  H      -6.849692     -5.923122      6.102358
  H      -5.958660     -4.397227      6.232406
  H      -8.335093     -6.376675      4.007794
  H      -9.227615     -5.158571      4.884539
  H      -9.957483     -5.404165      2.448087
  H      -8.407960     -4.720422      1.972709
  H      -9.583673     -2.724510      2.093960
  H     -10.757910     -3.338099      3.256502
  H      -9.394800     -2.844196      5.129793
  H      -8.990966     -1.520332      4.050114
  H      -6.924869     -2.420789      4.944624
  H      -6.993869     -2.786799      3.224384
  H      -2.136523      3.042974     10.014716
  H      -0.738704      2.931405      8.925009
  H      -0.794457      1.946941     10.402991
  H      -2.775479      0.670379      9.476873
  H      -2.725284      1.661403      8.008504
  H      -0.449306     -0.165876      8.983998
  H      -0.438334      0.780571      7.477352
  H      -2.764958     -2.657320      6.500976
  H      -0.094223     -3.677574      5.727309
  H      -1.333161     -3.517151      4.478946
  H      -2.674910     -4.807025      7.675992
  H      -2.210825     -6.487569      7.421129
  H      -0.469753     -4.167983      8.367745
  H      -0.724415     -5.746258      9.103444
  H       1.356891     -6.231386      8.169233
  H       1.250519     -4.922618      7.000477
  H      -0.201566     -7.615187      6.772198
  H       1.246134     -7.167796      5.871748
  H      -0.965164     -6.917829      4.623132
  H       0.096901     -5.526901      4.555098
  N      -4.460165     -2.936949      4.979092
  N      -4.640994     -1.972226      5.840373
  H      -5.464795     -2.031440      6.482009
  H      -4.043655     -1.146703      5.781536
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.513282782951
  N      -3.190936     -3.473267      2.353414
  C      -2.808359     -4.367450      1.246658
  C      -2.631667     -5.783627      1.745777
  N      -3.757707     -6.165128      2.623508
  C      -5.027876     -6.347772      1.895710
  C      -6.165359     -6.210084      2.880476
  N      -5.976751     -5.006936      3.712028
  Mo     -4.118689     -4.303032      3.910550
  N      -2.893612     -5.437211      5.019475
  C      -3.365121     -6.829965      4.958366
  C      -3.410953     -7.315328      3.505290
  H      -4.370950     -6.911456      5.404961
  H      -2.719487     -7.495495      5.550670
  H      -4.144354     -8.123438      3.377042
  H      -2.432607     -7.705609      3.194980
  H      -7.099250     -6.159726      2.306067
  H      -6.234426     -7.111683      3.517703
  H      -5.104338     -5.553884      1.139696
  H      -5.057822     -7.321961      1.378236
  H      -1.839580     -4.067646      0.823110
  H      -3.539550     -4.310690      0.419277
  H      -1.723909     -5.832501      2.361112
  H      -2.523967     -6.492500      0.905807
  C      -2.416943      2.888336     -1.323152
  C      -3.223348      1.972173     -2.241856
  C      -4.683992      1.835896     -1.841377
  O      -4.829808      1.324688     -0.487076
  C      -4.738270     -0.028437     -0.357042
  O      -4.632318     -0.823392     -1.282688
  N      -4.800279     -0.366501      0.966168
  C      -4.591465     -1.718332      1.423354
  C      -3.172035     -2.011443      1.991379
  C      -2.096102     -1.683940      0.936709
  C      -0.691427     -1.726103      1.539800
  C      -0.511240     -0.601571      2.590288
  C      -1.864370     -0.012562      3.012784
  C      -2.891322     -1.122822      3.241204
  C     -10.045206     -0.410699     10.914507
  C     -10.012532     -1.661197     10.035935
  C      -8.732393     -1.725797      9.229703
  O      -8.776146     -2.938232      8.423469
  C      -7.718714     -3.141328      7.609081
  O      -6.755522     -2.370328      7.533762
  N      -7.872755     -4.293903      6.908735
  C      -6.894504     -4.805857      5.970937
  C      -7.191615     -4.525999      4.468014
  C      -8.485539     -5.279740      4.082851
  C      -9.144181     -4.730899      2.814171
  C      -9.674306     -3.300627      3.049225
  C      -8.896809     -2.597570      4.173911
  C      -7.422622     -3.010267      4.187642
  C      -1.506457      2.354138      9.532924
  C      -2.176080      1.205892      8.776260
  C      -1.141388      0.279625      8.169509
  O      -1.833926     -0.820870      7.520560
  C      -1.013360     -1.716296      6.890475
  O       0.199453     -1.588271      6.783013
  N      -1.747122     -2.754046      6.399938
  C      -1.145398     -3.773139      5.572473
  C      -1.651538     -5.211027      5.803682
  C      -1.883484     -5.483686      7.302745
  C      -0.619939     -5.285282      8.159463
  C       0.660200     -5.821336      7.476982
  C       0.318951     -6.809090      6.361849
  C      -0.524841     -6.154913      5.257009
  H      -2.840418      3.904072     -1.302261
  H      -1.374054      2.965869     -1.660358
  H      -2.408481      2.509222     -0.290928
  H      -2.771933      0.968738     -2.282671
  H      -3.208715      2.361098     -3.273555
  H      -5.225825      1.174038     -2.530081
  H      -5.180663      2.815419     -1.807048
  H      -4.837765      0.394395      1.636795
  H      -4.785951     -2.378724      0.567476
  H      -5.318511     -1.954542      2.216275
  H      -2.196619     -2.316669      0.047255
  H      -2.302103     -0.665901      0.576823
  H       0.061867     -1.637214      0.744348
  H      -0.528387     -2.709749      2.011466
  H       0.007142     -0.993664      3.479228
  H       0.126142      0.198921      2.187110
  H      -2.229442      0.695631      2.252110
  H      -1.748933      0.568447      3.940758
  H      -2.503972     -1.765686      4.042327
  H      -3.838360     -0.693083      3.603846
  H      -9.988613      0.505823     10.308497
  H      -9.203207     -0.398041     11.622565
  H     -10.973800     -0.368606     11.498740
  H     -10.872840     -1.666935      9.348348
  H     -10.092268     -2.565826     10.658873
  H      -7.844751     -1.766831      9.879255
  H      -8.628200     -0.858879      8.559887
  H      -8.715868     -4.826340      7.097191
  H      -6.811197     -5.895060      6.112894
  H      -5.926777     -4.365215      6.232236
  H      -8.311665     -6.362849      4.030896
  H      -9.195625     -5.142533      4.914185
  H      -9.955675     -5.398274      2.490503
  H      -8.413574     -4.715869      1.990070
  H      -9.588696     -2.721549      2.117505
  H     -10.744670     -3.328256      3.302296
  H      -9.351655     -2.823395      5.150556
  H      -8.963721     -1.505736      4.056391
  H      -6.881861     -2.400110      4.918061
  H      -6.983040     -2.788273      3.203754
  H      -2.256766      3.027184      9.968972
  H      -0.866822      2.951520      8.866347
  H      -0.876586      1.977712     10.352465
  H      -2.823769      0.630360      9.456372
  H      -2.820871      1.610317      7.980029
  H      -0.474504     -0.133166      8.942494
  H      -0.516410      0.797720      7.426593
  H      -2.754611     -2.717295      6.523928
  H      -0.069420     -3.722820      5.774780
  H      -1.273771     -3.550364      4.494853
  H      -2.695609     -4.836735      7.665633
  H      -2.241019     -6.519043      7.411108
  H      -0.494990     -4.219030      8.395068
  H      -0.776488     -5.797614      9.120494
  H       1.315240     -6.299294      8.219317
  H       1.240681     -4.986273      7.053098
  H      -0.233570     -7.662989      6.789371
  H       1.234478     -7.227011      5.916696
  H      -0.953751     -6.945987      4.629037
  H       0.123835     -5.566507      4.587681
  N      -4.422318     -2.937835      4.977176
  N      -4.586064     -1.981530      5.843828
  H      -5.410943     -2.030822      6.485623
  H      -4.007547     -1.143648      5.768578
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.513778003859
  N      -3.178454     -3.474060      2.349323
  C      -2.786807     -4.363896      1.242898
  C      -2.616757     -5.781733      1.740056
  N      -3.749735     -6.163426      2.607609
  C      -5.016521     -6.333800      1.872392
  C      -6.158391     -6.200053      2.852364
  N      -5.969432     -5.006679      3.697477
  Mo     -4.113952     -4.302005      3.904286
  N      -2.889274     -5.445822      5.000775
  C      -3.366315     -6.837525      4.941269
  C      -3.413227     -7.317621      3.486714
  H      -4.370075     -6.921056      5.392648
  H      -2.718800     -7.504501      5.529524
  H      -4.151616     -8.120603      3.355122
  H      -2.436234     -7.713144      3.178391
  H      -7.090360     -6.139793      2.276044
  H      -6.232840     -7.107550      3.480703
  H      -5.084770     -5.532637      1.123476
  H      -5.050007     -7.303116      1.345847
  H      -1.813906     -4.064196      0.829163
  H      -3.510380     -4.303633      0.408926
  H      -1.714688     -5.832825      2.363784
  H      -2.502274     -6.489238      0.899776
  C      -2.410268      2.921819     -1.257883
  C      -3.228450      2.019938     -2.180275
  C      -4.686881      1.887240     -1.770462
  O      -4.825327      1.361850     -0.420850
  C      -4.741165      0.006712     -0.306559
  O      -4.646739     -0.778370     -1.241857
  N      -4.790638     -0.345466      1.013418
  C      -4.581072     -1.702823      1.454330
  C      -3.155533     -2.008984      2.000331
  C      -2.092654     -1.673160      0.934518
  C      -0.679484     -1.727364      1.515921
  C      -0.479951     -0.617458      2.577806
  C      -1.823962     -0.029399      3.029239
  C      -2.853918     -1.137157      3.257197
  C      -9.996069     -0.426789     10.931668
  C      -9.967801     -1.679736     10.056388
  C      -8.702505     -1.734070      9.225649
  O      -8.747068     -2.950474      8.426754
  C      -7.699818     -3.146929      7.598550
  O      -6.744413     -2.367933      7.510267
  N      -7.850577     -4.304655      6.905736
  C      -6.877086     -4.811259      5.960467
  C      -7.185023     -4.535283      4.458960
  C      -8.475480     -5.302047      4.085386
  C      -9.157469     -4.757466      2.827274
  C      -9.698605     -3.333252      3.073759
  C      -8.908538     -2.623481      4.185902
  C      -7.430756     -3.023847      4.172994
  C      -1.556501      2.428881      9.373639
  C      -2.207905      1.249641      8.649930
  C      -1.160547      0.327620      8.058508
  O      -1.840073     -0.798813      7.443123
  C      -1.009040     -1.706133      6.841802
  O       0.204630     -1.576028      6.745900
  N      -1.733575     -2.761599      6.380120
  C      -1.123693     -3.803573      5.588784
  C      -1.665375     -5.228464      5.817480
  C      -1.937728     -5.488814      7.311344
  C      -0.691628     -5.305503      8.196409
  C       0.594634     -5.869776      7.548787
  C       0.263831     -6.857432      6.430383
  C      -0.538940     -6.192165      5.302239
  H      -2.827798      3.939633     -1.223265
  H      -1.369378      2.997034     -1.601726
  H      -2.396667      2.531749     -0.229858
  H      -2.782875      1.014526     -2.234973
  H      -3.219148      2.419646     -3.207909
  H      -5.237336      1.235874     -2.462303
  H      -5.177920      2.868993     -1.721740
  H      -4.819119      0.408475      1.692305
  H      -4.790165     -2.354027      0.594743
  H      -5.298633     -1.943464      2.254372
  H      -2.209034     -2.294170      0.039070
  H      -2.299261     -0.649879      0.590204
  H       0.062291     -1.631004      0.710590
  H      -0.512594     -2.716799      1.973688
  H       0.049256     -1.023882      3.452905
  H       0.154920      0.186124      2.176761
  H      -2.197236      0.691428      2.284545
  H      -1.692104      0.537540      3.963704
  H      -2.462873     -1.791609      4.047984
  H      -3.794038     -0.704197      3.634021
  H      -9.959902      0.488358     10.322013
  H      -9.140878     -0.403895     11.623470
  H     -10.913748     -0.391845     11.533392
  H     -10.840997     -1.696193      9.385411
  H     -10.026469     -2.583093     10.683507
  H      -7.802483     -1.761579      9.858485
  H      -8.622067     -0.869146      8.550131
  H      -8.684985     -4.845507      7.108291
  H      -6.788082     -5.900287      6.100572
  H      -5.908618     -4.367825      6.216094
  H      -8.290219     -6.382751      4.026598
  H      -9.177538     -5.175711      4.925033
  H      -9.966813     -5.432551      2.514313
  H      -8.439801     -4.733018      1.992011
  H      -9.635044     -2.752417      2.141379
  H     -10.763987     -3.372572      3.345597
  H      -9.343813     -2.855799      5.169633
  H      -8.987644     -1.532289      4.070739
  H      -6.879349     -2.404861      4.887482
  H      -7.012845     -2.807431      3.178395
  H      -2.317212      3.098247      9.797052
  H      -0.931922      3.021567      8.688765
  H      -0.915322      2.084655     10.198494
  H      -2.840371      0.678535      9.347979
  H      -2.865573      1.620680      7.847689
  H      -0.478448     -0.052488      8.834719
  H      -0.552564      0.838257      7.296212
  H      -2.740384     -2.735371      6.516393
  H      -0.053982     -3.773672      5.826887
  H      -1.209092     -3.592855      4.503821
  H      -2.748712     -4.828495      7.652387
  H      -2.313656     -6.517880      7.417831
  H      -0.553902     -4.239602      8.427085
  H      -0.880299     -5.807631      9.156959
  H       1.222635     -6.354135      8.310047
  H       1.200256     -5.048543      7.133262
  H      -0.315224     -7.699024      6.846924
  H       1.182960     -7.293902      6.011379
  H      -0.964547     -6.975552      4.662481
  H       0.136140     -5.614778      4.649858
  N      -4.420173     -2.936948      4.968574
  N      -4.582100     -1.990696      5.841490
  H      -5.431319     -2.017701      6.446321
  H      -4.010457     -1.149766      5.768478
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.514209631785
  N      -3.160684     -3.473071      2.350180
  C      -2.770121     -4.359264      1.241129
  C      -2.607201     -5.779465      1.733750
  N      -3.744337     -6.159874      2.596027
  C      -5.011420     -6.314966      1.859361
  C      -6.152686     -6.182978      2.840008
  N      -5.956345     -5.000361      3.699049
  Mo     -4.099348     -4.301455      3.903839
  N      -2.874500     -5.456949      4.984263
  C      -3.362826     -6.846031      4.926111
  C      -3.416949     -7.319563      3.469666
  H      -4.363874     -6.926948      5.383641
  H      -2.714715     -7.517535      5.508159
  H      -4.162511     -8.115602      3.336371
  H      -2.443446     -7.722279      3.159247
  H      -7.084044     -6.110176      2.264951
  H      -6.232679     -7.096742      3.458637
  H      -5.073138     -5.506113      1.118354
  H      -5.052478     -7.279030      1.323530
  H      -1.795352     -4.061431      0.829606
  H      -3.491947     -4.293621      0.405974
  H      -1.707874     -5.836173      2.361165
  H      -2.492186     -6.484516      0.891451
  C      -2.407066      2.937573     -1.230586
  C      -3.235054      2.042045     -2.150440
  C      -4.690641      1.911790     -1.729760
  O      -4.819268      1.380671     -0.381512
  C      -4.738319      0.024635     -0.274050
  O      -4.658741     -0.756712     -1.213851
  N      -4.776500     -0.333000      1.044686
  C      -4.567163     -1.692731      1.478701
  C      -3.136314     -2.007499      2.006065
  C      -2.086515     -1.675757      0.926274
  C      -0.665118     -1.733836      1.487067
  C      -0.446530     -0.627467      2.548544
  C      -1.781291     -0.037219      3.023189
  C      -2.813420     -1.140967      3.261132
  C     -10.021125     -0.459952     10.936970
  C      -9.979597     -1.714930     10.065182
  C      -8.716609     -1.754793      9.229470
  O      -8.746412     -2.974532      8.434919
  C      -7.698522     -3.162063      7.605171
  O      -6.753614     -2.370503      7.510601
  N      -7.838201     -4.321317      6.912599
  C      -6.862115     -4.817516      5.964682
  C      -7.170276     -4.530202      4.465513
  C      -8.466856     -5.289730      4.092899
  C      -9.165830     -4.725444      2.852586
  C      -9.699091     -3.303262      3.127492
  C      -8.886347     -2.609131      4.233461
  C      -7.410984     -3.017288      4.188707
  C      -1.619038      2.496516      9.228203
  C      -2.249774      1.275581      8.558232
  C      -1.189434      0.365675      7.971054
  O      -1.851382     -0.797477      7.408226
  C      -1.008608     -1.708698      6.826906
  O       0.200379     -1.555755      6.707721
  N      -1.720811     -2.783453      6.393581
  C      -1.104442     -3.828999      5.612804
  C      -1.663584     -5.248776      5.824743
  C      -1.964940     -5.515762      7.311357
  C      -0.734047     -5.347206      8.220066
  C       0.558326     -5.922434      7.594682
  C       0.240824     -6.898252      6.462141
  C      -0.530455     -6.214397      5.323925
  H      -2.821116      3.956530     -1.188648
  H      -1.368559      3.010960     -1.581949
  H      -2.387003      2.543191     -0.204286
  H      -2.792915      1.035541     -2.212643
  H      -3.232446      2.445921     -3.176476
  H      -5.248354      1.265013     -2.420058
  H      -5.178461      2.894701     -1.672784
  H      -4.795430      0.418358      1.726775
  H      -4.790249     -2.340793      0.620107
  H      -5.275827     -1.931868      2.286882
  H      -2.217457     -2.297851      0.033323
  H      -2.294400     -0.651981      0.584029
  H       0.064877     -1.637688      0.671044
  H      -0.493241     -2.724122      1.940756
  H       0.094771     -1.038697      3.413985
  H       0.184582      0.175725      2.140740
  H      -2.163036      0.689067      2.288015
  H      -1.633180      0.524352      3.958479
  H      -2.418678     -1.799470      4.046686
  H      -3.746100     -0.701694      3.648963
  H      -9.999054      0.453843     10.324606
  H      -9.163867     -0.423926     11.625645
  H     -10.937090     -0.435198     11.541873
  H     -10.855043     -1.744646      9.397572
  H     -10.023955     -2.617184     10.695075
  H      -7.814031     -1.766620      9.858794
  H      -8.651935     -0.891421      8.550440
  H      -8.666260     -4.870948      7.117700
  H      -6.773049     -5.907907      6.094122
  H      -5.893419     -4.376927      6.226373
  H      -8.284192     -6.369546      4.014998
  H      -9.159278     -5.175588      4.941936
  H      -9.981904     -5.393936      2.542924
  H      -8.461840     -4.691099      2.006254
  H      -9.651844     -2.710880      2.201399
  H     -10.759234     -3.343817      3.418977
  H      -9.303925     -2.852275      5.221853
  H      -8.962909     -1.516434      4.132378
  H      -6.840140     -2.403885      4.892944
  H      -7.012357     -2.802194      3.185926
  H      -2.390340      3.156235      9.647507
  H      -1.028190      3.085096      8.510579
  H      -0.949498      2.198265     10.048388
  H      -2.848320      0.708329      9.288739
  H      -2.937139      1.598973      7.759938
  H      -0.476966      0.031255      8.740689
  H      -0.615957      0.869157      7.177688
  H      -2.723185     -2.774203      6.553821
  H      -0.039544     -3.812071      5.873439
  H      -1.163715     -3.615202      4.526558
  H      -2.777906     -4.852517      7.642517
  H      -2.349957     -6.542754      7.405188
  H      -0.590566     -4.283332      8.456894
  H      -0.946152     -5.850727      9.174961
  H       1.165803     -6.417965      8.365295
  H       1.180835     -5.105551      7.195711
  H      -0.355089     -7.737883      6.858282
  H       1.164702     -7.339871      6.059395
  H      -0.945046     -6.985207      4.662170
  H       0.163067     -5.631989      4.696107
  N      -4.399762     -2.936633      4.974705
  N      -4.550905     -2.000923      5.861492
  H      -5.407002     -2.020490      6.452640
  H      -3.988690     -1.154316      5.777140
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.514646726728
  N      -3.133270     -3.466427      2.362321
  C      -2.743530     -4.345542      1.247598
  C      -2.589861     -5.770237      1.729433
  N      -3.734189     -6.152332      2.581254
  C      -4.999662     -6.288234      1.838643
  C      -6.142455     -6.161731      2.817829
  N      -5.939046     -4.994378      3.696335
  Mo     -4.079953     -4.304199      3.906528
  N      -2.861062     -5.475479      4.973139
  C      -3.362409     -6.860846      4.905907
  C      -3.419085     -7.321673      3.445213
  H      -4.363087     -6.938623      5.364115
  H      -2.717102     -7.540971      5.480958
  H      -4.171675     -8.109640      3.303818
  H      -2.448519     -7.730979      3.133952
  H      -7.071724     -6.072396      2.241691
  H      -6.230911     -7.084178      3.422114
  H      -5.052496     -5.468488      1.109114
  H      -5.046889     -7.244473      1.289239
  H      -1.766579     -4.049343      0.839660
  H      -3.463109     -4.270882      0.411189
  H      -1.695113     -5.836677      2.362498
  H      -2.473128     -6.468891      0.882042
  C      -2.430899      2.966994     -1.181907
  C      -3.252832      2.069528     -2.105323
  C      -4.707579      1.927810     -1.685196
  O      -4.832138      1.389261     -0.339607
  C      -4.742680      0.033032     -0.239095
  O      -4.661746     -0.743108     -1.183057
  N      -4.774720     -0.331192      1.077900
  C      -4.554902     -1.691308      1.505525
  C      -3.119345     -1.999664      2.023575
  C      -2.080009     -1.658950      0.936419
  C      -0.652960     -1.700520      1.484086
  C      -0.436611     -0.594788      2.546187
  C      -1.772678     -0.021342      3.037108
  C      -2.794002     -1.134616      3.278885
  C     -10.021513     -0.473206     10.933234
  C      -9.972155     -1.732797     10.068659
  C      -8.714973     -1.762853      9.223634
  O      -8.735473     -2.987269      8.436070
  C      -7.690434     -3.166036      7.600776
  O      -6.755475     -2.363406      7.498238
  N      -7.817787     -4.330047      6.914368
  C      -6.840608     -4.817524      5.962983
  C      -7.153292     -4.528462      4.464431
  C      -8.449351     -5.292721      4.094987
  C      -9.165655     -4.721788      2.867431
  C      -9.701831     -3.303821      3.159496
  C      -8.874338     -2.610948      4.255544
  C      -7.399040     -3.017384      4.185529
  C      -1.636735      2.559490      9.057194
  C      -2.261293      1.308488      8.439823
  C      -1.199198      0.395073      7.860725
  O      -1.853956     -0.794377      7.346004
  C      -1.005037     -1.715926      6.787296
  O       0.201296     -1.553570      6.655656
  N      -1.707308     -2.811725      6.391756
  C      -1.081967     -3.870568      5.635214
  C      -1.665425     -5.281132      5.838327
  C      -2.003554     -5.540526      7.318076
  C      -0.790976     -5.390828      8.253855
  C       0.503350     -5.994670      7.660226
  C       0.194085     -6.964098      6.519851
  C      -0.533184     -6.263118      5.363976
  H      -2.851551      3.983087     -1.136366
  H      -1.392774      3.048412     -1.532636
  H      -2.408659      2.568999     -0.157056
  H      -2.804017      1.066206     -2.171217
  H      -3.252689      2.477289     -3.129818
  H      -5.260994      1.280612     -2.378524
  H      -5.201824      2.907211     -1.623572
  H      -4.795739      0.416895      1.763522
  H      -4.779364     -2.337902      0.646032
  H      -5.257719     -1.936710      2.316908
  H      -2.211212     -2.285095      0.046061
  H      -2.301144     -0.637946      0.593829
  H       0.067753     -1.593577      0.661171
  H      -0.463710     -2.689350      1.933545
  H       0.118886     -1.002831      3.404139
  H       0.180749      0.217108      2.134559
  H      -2.168556      0.705381      2.309802
  H      -1.621037      0.536629      3.973998
  H      -2.392669     -1.792760      4.060890
  H      -3.727048     -0.700924      3.672415
  H     -10.014280      0.437084     10.315312
  H      -9.159759     -0.423345     11.615375
  H     -10.933335     -0.455141     11.544624
  H     -10.852161     -1.776251      9.407824
  H     -10.001470     -2.631746     10.704136
  H      -7.807434     -1.759001      9.845695
  H      -8.666004     -0.903722      8.537805
  H      -8.636899     -4.889975      7.127417
  H      -6.747568     -5.908055      6.087932
  H      -5.872822     -4.375079      6.225195
  H      -8.261120     -6.370720      4.005290
  H      -9.134667     -5.190616      4.951052
  H      -9.982879     -5.391540      2.563593
  H      -8.473358     -4.678651      2.011954
  H      -9.673868     -2.706077      2.236027
  H     -10.756744     -3.351802      3.468506
  H      -9.274973     -2.859854      5.249077
  H      -8.955367     -1.518171      4.159812
  H      -6.813883     -2.400473      4.874825
  H      -7.019862     -2.808386      3.173805
  H      -2.409875      3.220877      9.470477
  H      -1.069049      3.133398      8.309595
  H      -0.946727      2.297655      9.872837
  H      -2.836456      0.755939      9.199856
  H      -2.969527      1.594721      7.645540
  H      -0.467004      0.095259      8.625866
  H      -0.648168      0.882272      7.041553
  H      -2.707309     -2.810236      6.564971
  H      -0.024934     -3.869617      5.926411
  H      -1.106204     -3.662109      4.546903
  H      -2.813510     -4.864374      7.631081
  H      -2.407070     -6.560927      7.404558
  H      -0.632326     -4.328636      8.488458
  H      -1.034884     -5.885056      9.206055
  H       1.081652     -6.501767      8.445570
  H       1.152259     -5.191690      7.274897
  H      -0.427836     -7.792629      6.899045
  H       1.119266     -7.423257      6.140327
  H      -0.939887     -7.022584      4.684045
  H       0.187001     -5.687615      4.760710
  N      -4.376709     -2.946188      4.991250
  N      -4.521758     -2.025402      5.901505
  H      -5.395637     -2.033729      6.466707
  H      -3.955995     -1.178713      5.823791
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.515056743466
  N      -3.108109     -3.462128      2.376846
  C      -2.717450     -4.335555      1.258067
  C      -2.571636     -5.763856      1.731624
  N      -3.723270     -6.147521      2.573611
  C      -4.986814     -6.267560      1.824817
  C      -6.131618     -6.146280      2.802275
  N      -5.921820     -4.993420      3.698621
  Mo     -4.060868     -4.309934      3.911490
  N      -2.848112     -5.492356      4.969310
  C      -3.362360     -6.873534      4.894089
  C      -3.419161     -7.324931      3.430273
  H      -4.364029     -6.945786      5.350469
  H      -2.721450     -7.561353      5.464907
  H      -4.177392     -8.106038      3.281668
  H      -2.450874     -7.740236      3.119500
  H      -7.058617     -6.041618      2.224443
  H      -6.228493     -7.076094      3.393372
  H      -5.031912     -5.438507      1.105520
  H      -5.037860     -7.216782      1.263626
  H      -1.738007     -4.040618      0.854652
  H      -3.433745     -4.253658      0.419531
  H      -1.681766     -5.838371      2.370695
  H      -2.452266     -6.457395      0.880436
  C      -2.452891      2.993520     -1.118573
  C      -3.291511      2.106376     -2.036973
  C      -4.740811      1.967124     -1.597334
  O      -4.848177      1.417053     -0.255011
  C      -4.761333      0.059544     -0.168184
  O      -4.697012     -0.708069     -1.120316
  N      -4.771585     -0.316446      1.145798
  C      -4.545158     -1.680124      1.557976
  C      -3.100574     -1.993480      2.047684
  C      -2.082682     -1.643739      0.942841
  C      -0.644612     -1.683035      1.459515
  C      -0.410138     -0.585528      2.525989
  C      -1.737484     -0.023153      3.052514
  C      -2.751648     -1.140797      3.304599
  C     -10.079819     -0.482841     10.893967
  C     -10.005968     -1.751379     10.044417
  C      -8.746460     -1.768468      9.203011
  O      -8.742976     -3.002203      8.429101
  C      -7.693931     -3.169877      7.595934
  O      -6.776233     -2.349262      7.481241
  N      -7.800783     -4.341522      6.919478
  C      -6.819906     -4.817378      5.965771
  C      -7.136523     -4.530346      4.466846
  C      -8.430991     -5.300146      4.100296
  C      -9.161291     -4.725930      2.882534
  C      -9.700956     -3.311641      3.185871
  C      -8.861436     -2.615505      4.270892
  C      -7.386776     -3.021596      4.181358
  C      -1.621703      2.629050      8.864511
  C      -2.242880      1.345115      8.315536
  C      -1.183781      0.429129      7.735105
  O      -1.834020     -0.788034      7.282559
  C      -0.986183     -1.718650      6.734973
  O       0.214113     -1.546089      6.567802
  N      -1.682189     -2.837528      6.397104
  C      -1.058744     -3.907908      5.654235
  C      -1.664895     -5.309692      5.852147
  C      -2.031922     -5.560766      7.326619
  C      -0.833662     -5.428066      8.282343
  C       0.458618     -6.059835      7.713373
  C       0.151194     -7.024347      6.568150
  C      -0.538025     -6.308376      5.398973
  H      -2.868533      4.010992     -1.059678
  H      -1.419442      3.073246     -1.483227
  H      -2.418001      2.587913     -0.097083
  H      -2.847850      1.101744     -2.116664
  H      -3.303978      2.521837     -3.058288
  H      -5.306694      1.328300     -2.288362
  H      -5.229929      2.947984     -1.520213
  H      -4.779401      0.425442      1.838408
  H      -4.785817     -2.319600      0.697480
  H      -5.233711     -1.930974      2.379949
  H      -2.228758     -2.266897      0.052746
  H      -2.313714     -0.621829      0.609290
  H       0.056936     -1.564910      0.621618
  H      -0.439960     -2.675059      1.895031
  H       0.167618     -0.998580      3.366727
  H       0.193149      0.233456      2.107549
  H      -2.151857      0.710296      2.342343
  H      -1.566982      0.525245      3.991810
  H      -2.335705     -1.807514      4.071249
  H      -3.676641     -0.711473      3.721706
  H     -10.087178      0.420078     10.265326
  H      -9.220893     -0.409591     11.577527
  H     -10.993460     -0.473780     11.502822
  H     -10.883392     -1.818001      9.382109
  H     -10.020924     -2.643250     10.690287
  H      -7.840309     -1.740220      9.826539
  H      -8.710914     -0.917363      8.506278
  H      -8.607959     -4.915444      7.140653
  H      -6.718368     -5.907194      6.088995
  H      -5.855724     -4.368219      6.227755
  H      -8.237191     -6.376412      4.002298
  H      -9.110674     -5.207545      4.961976
  H      -9.979034     -5.397750      2.584747
  H      -8.478748     -4.676941      2.019507
  H      -9.691209     -2.711851      2.263306
  H     -10.750956     -3.366566      3.510317
  H      -9.248632     -2.864610      5.269434
  H      -8.945621     -1.523075      4.175156
  H      -6.787793     -2.399807      4.854378
  H      -7.025166     -2.821944      3.161168
  H      -2.392946      3.291739      9.279321
  H      -1.090187      3.184571      8.077492
  H      -0.899842      2.410342      9.665204
  H      -2.782006      0.811164      9.114240
  H      -2.982718      1.588385      7.535758
  H      -0.423075      0.167836      8.486311
  H      -0.666648      0.896604      6.882889
  H      -2.677873     -2.842348      6.595918
  H      -0.007074     -3.925216      5.963549
  H      -1.062067     -3.700889      4.565856
  H      -2.836802     -4.871778      7.625135
  H      -2.453173     -6.574387      7.406793
  H      -0.659350     -4.367387      8.512666
  H      -1.102950     -5.911417      9.233316
  H       1.011766     -6.577702      8.509685
  H       1.131198     -5.271194      7.338568
  H      -0.493147     -7.841210      6.935323
  H       1.074539     -7.501352      6.206415
  H      -0.939826     -7.057247      4.703785
  H       0.205320     -5.741090      4.816704
  N      -4.356327     -2.959981      5.009860
  N      -4.497061     -2.056430      5.944715
  H      -5.386877     -2.060153      6.488192
  H      -3.930324     -1.209045      5.873212
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.515427885422
  N      -3.085077     -3.458823      2.387514
  C      -2.695152     -4.328052      1.265314
  C      -2.557599     -5.759645      1.731806
  N      -3.715891     -6.142478      2.566352
  C      -4.977848     -6.247580      1.812387
  C      -6.123835     -6.129147      2.788786
  N      -5.906383     -4.989780      3.700576
  Mo     -4.042000     -4.314827      3.914316
  N      -2.837544     -5.508951      4.966680
  C      -3.366254     -6.884480      4.882977
  C      -3.422745     -7.327738      3.416713
  H      -4.370224     -6.947993      5.335481
  H      -2.733085     -7.581197      5.451540
  H      -4.186848     -8.101751      3.261673
  H      -2.457157     -7.749498      3.106020
  H      -7.048736     -6.009906      2.210006
  H      -6.229217     -7.064900      3.368462
  H      -5.015680     -5.410835      1.101744
  H      -5.032647     -7.190726      1.241496
  H      -1.713654     -4.034759      0.865145
  H      -3.409317     -4.239263      0.425677
  H      -1.671629     -5.842565      2.375202
  H      -2.437836     -6.449135      0.877444
  C      -2.459604      3.016124     -1.064553
  C      -3.302788      2.135289     -1.984845
  C      -4.750144      1.993674     -1.539374
  O      -4.851098      1.433786     -0.200681
  C      -4.762469      0.075676     -0.124292
  O      -4.705944     -0.685088     -1.082368
  N      -4.763774     -0.309780      1.186944
  C      -4.532221     -1.675799      1.588115
  C      -3.083669     -1.988981      2.066161
  C      -2.075345     -1.630100      0.955064
  C      -0.632734     -1.656532      1.459246
  C      -0.399355     -0.560719      2.527535
  C      -1.726818     -0.016698      3.072829
  C      -2.728311     -1.145267      3.327348
  C     -10.094592     -0.499278     10.890230
  C     -10.009748     -1.769318     10.043815
  C      -8.751548     -1.776218      9.201073
  O      -8.737127     -3.012573      8.430525
  C      -7.689532     -3.169336      7.592963
  O      -6.783023     -2.338083      7.470416
  N      -7.782078     -4.347741      6.926233
  C      -6.800931     -4.815989      5.968780
  C      -7.120492     -4.527331      4.470480
  C      -8.415813     -5.297416      4.106525
  C      -9.157517     -4.716231      2.899149
  C      -9.696405     -3.304863      3.215089
  C      -8.843372     -2.609076      4.289989
  C      -7.371119     -3.019349      4.182326
  C      -1.659235      2.686521      8.673244
  C      -2.268113      1.373706      8.181539
  C      -1.203252      0.454512      7.617423
  O      -1.840895     -0.787661      7.217382
  C      -0.987078     -1.723487      6.687047
  O       0.206076     -1.536816      6.488388
  N      -1.668844     -2.866146      6.405419
  C      -1.040751     -3.943252      5.675073
  C      -1.664812     -5.338964      5.864266
  C      -2.055914     -5.587825      7.333555
  C      -0.870429     -5.470934      8.306309
  C       0.420614     -6.122491      7.756255
  C       0.115919     -7.079635      6.603935
  C      -0.542026     -6.348914      5.426380
  H      -2.874534      4.033363     -0.997218
  H      -1.427790      3.097791     -1.433393
  H      -2.420208      2.603962     -0.045837
  H      -2.859944      1.130999     -2.072944
  H      -3.319611      2.557286     -3.003418
  H      -5.319683      1.360314     -2.232427
  H      -5.238211      2.974246     -1.452697
  H      -4.767046      0.426990      1.885041
  H      -4.777303     -2.309937      0.724855
  H      -5.214997     -1.932834      2.412887
  H      -2.221466     -2.255410      0.066370
  H      -2.317524     -0.610377      0.622688
  H       0.059156     -1.527402      0.614832
  H      -0.412652     -2.648208      1.887971
  H       0.193817     -0.970582      3.358673
  H       0.188564      0.267588      2.105534
  H      -2.156530      0.718095      2.373129
  H      -1.551238      0.526479      4.014241
  H      -2.299119     -1.817211      4.082142
  H      -3.651439     -0.727546      3.760291
  H     -10.111834      0.401806     10.259159
  H      -9.235289     -0.415811     11.572091
  H     -11.007317     -0.497508     11.500506
  H     -10.887464     -1.846076      9.383032
  H     -10.015195     -2.659585     10.692049
  H      -7.844558     -1.737096      9.822988
  H      -8.724388     -0.927281      8.501290
  H      -8.580016     -4.931437      7.155026
  H      -6.695718     -5.905578      6.089336
  H      -5.838103     -4.364911      6.230071
  H      -8.220389     -6.372374      3.999168
  H      -9.089269     -5.212758      4.974123
  H      -9.977615     -5.387286      2.606024
  H      -8.484062     -4.662153      2.029296
  H      -9.702840     -2.702173      2.294346
  H     -10.741514     -3.364259      3.554363
  H      -9.220179     -2.856410      5.292955
  H      -8.926369     -1.516644      4.194285
  H      -6.757546     -2.396829      4.841393
  H      -7.025462     -2.827086      3.155167
  H      -2.434486      3.351528      9.076745
  H      -1.149677      3.221460      7.857959
  H      -0.921056      2.509083      9.469291
  H      -2.785566      0.860728      9.007751
  H      -3.024410      1.577068      7.406095
  H      -0.428370      0.230145      8.366048
  H      -0.705176      0.899996      6.742239
  H      -2.661592     -2.879993      6.619555
  H       0.004915     -3.974744      6.003192
  H      -1.023785     -3.734655      4.587330
  H      -2.856793     -4.889914      7.621758
  H      -2.491418     -6.596130      7.403705
  H      -0.684530     -4.412057      8.536186
  H      -1.159642     -5.947816      9.254631
  H       0.952168     -6.651789      8.559736
  H       1.112509     -5.344384      7.394595
  H      -0.545649     -7.887973      6.959536
  H       1.037433     -7.569814      6.255197
  H      -0.937965     -7.087061      4.716422
  H       0.220490     -5.786852      4.864173
  N      -4.333740     -2.974166      5.024318
  N      -4.472099     -2.087742      5.980676
  H      -5.378994     -2.082068      6.497528
  H      -3.899255     -1.242806      5.922087
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.515820623601
  N      -3.060525     -3.445858      2.410284
  C      -2.669005     -4.308908      1.283965
  C      -2.538959     -5.744574      1.740578
  N      -3.704422     -6.127998      2.566169
  C      -4.963216     -6.217990      1.805009
  C      -6.111669     -6.104633      2.778842
  N      -5.888480     -4.980738      3.707914
  Mo     -4.020397     -4.314050      3.927766
  N      -2.826327     -5.523744      4.974577
  C      -3.369880     -6.892234      4.877432
  C      -3.423195     -7.323356      3.407682
  H      -4.377407     -6.946624      5.323432
  H      -2.747257     -7.600533      5.443333
  H      -4.192733     -8.089931      3.243149
  H      -2.459931     -7.750226      3.096744
  H      -7.033721     -5.970242      2.198449
  H      -6.226065     -7.047174      3.345333
  H      -4.993725     -5.372773      1.104138
  H      -5.019631     -7.154179      1.223128
  H      -1.685258     -4.014988      0.889270
  H      -3.380027     -4.212299      0.442526
  H      -1.657227     -5.836611      2.388402
  H      -2.418057     -6.428408      0.881913
  C      -2.483117      3.031861     -1.026161
  C      -3.332753      2.152604     -1.941995
  C      -4.776791      2.009648     -1.486146
  O      -4.867690      1.445797     -0.148433
  C      -4.775952      0.087615     -0.076687
  O      -4.725875     -0.670306     -1.037370
  N      -4.763381     -0.301585      1.233383
  C      -4.522229     -1.667783      1.628389
  C      -3.068655     -1.975066      2.094825
  C      -2.071182     -1.608069      0.976444
  C      -0.624730     -1.614792      1.469785
  C      -0.397528     -0.512255      2.532221
  C      -1.727446      0.010129      3.092528
  C      -2.708493     -1.134095      3.356732
  C     -10.141421     -0.522137     10.873351
  C     -10.042958     -1.792312     10.028327
  C      -8.777540     -1.793755      9.197193
  O      -8.750197     -3.031614      8.428626
  C      -7.697049     -3.179521      7.596334
  O      -6.800911     -2.338278      7.472462
  N      -7.775308     -4.361123      6.933229
  C      -6.790720     -4.818891      5.973962
  C      -7.104981     -4.520962      4.476350
  C      -8.399194     -5.289125      4.104971
  C      -9.143744     -4.697320      2.904816
  C      -9.683666     -3.290076      3.233863
  C      -8.824177     -2.597828      4.306325
  C      -7.354125     -3.012309      4.190294
  C      -1.657914      2.739314      8.461954
  C      -2.259948      1.403527      8.025883
  C      -1.190459      0.469678      7.496454
  O      -1.821069     -0.791723      7.148393
  C      -0.965346     -1.738661      6.640613
  O       0.221059     -1.546284      6.410683
  N      -1.636561     -2.900485      6.421464
  C      -1.011056     -3.987398      5.701992
  C      -1.660698     -5.373048      5.883343
  C      -2.071023     -5.618449      7.349008
  C      -0.893818     -5.524240      8.333436
  C       0.389770     -6.202222      7.796874
  C       0.077445     -7.149573      6.638306
  C      -0.550609     -6.400806      5.455990
  H      -2.897950      4.048781     -0.953653
  H      -1.454101      3.114714     -1.402493
  H      -2.435914      2.617662     -0.008605
  H      -2.890267      1.148620     -2.035269
  H      -3.357054      2.576570     -2.959605
  H      -5.351580      1.378505     -2.176885
  H      -5.264038      2.990006     -1.392788
  H      -4.762307      0.432954      1.933846
  H      -4.770529     -2.300292      0.764815
  H      -5.197648     -1.930202      2.457386
  H      -2.214733     -2.239554      0.091604
  H      -2.327496     -0.592879      0.640840
  H       0.058006     -1.478780      0.618889
  H      -0.387576     -2.602310      1.899081
  H       0.212400     -0.909799      3.356626
  H       0.170722      0.325009      2.100981
  H      -2.176640      0.738804      2.398655
  H      -1.549533      0.555382      4.032298
  H      -2.258106     -1.805463      4.099908
  H      -3.630534     -0.733556      3.807496
  H     -10.157824      0.378423     10.241516
  H      -9.288307     -0.434002     11.562330
  H     -11.059305     -0.524587     11.475812
  H     -10.914467     -1.873707      9.359968
  H     -10.049984     -2.682167     10.677127
  H      -7.876147     -1.750006      9.827150
  H      -8.746931     -0.945629      8.496643
  H      -8.567123     -4.953124      7.161588
  H      -6.684443     -5.908953      6.087291
  H      -5.829180     -4.369470      6.241274
  H      -8.201985     -6.362441      3.985917
  H      -9.071677     -5.214917      4.974530
  H      -9.964220     -5.366572      2.608389
  H      -8.473059     -4.635453      2.033327
  H      -9.700121     -2.681893      2.316831
  H     -10.725927     -3.355067      3.580852
  H      -9.199279     -2.844519      5.310185
  H      -8.904162     -1.505071      4.212208
  H      -6.731124     -2.392103      4.842325
  H      -7.017090     -2.822825      3.159712
  H      -2.436333      3.415530      8.839962
  H      -1.153584      3.243491      7.624126
  H      -0.917015      2.599940      9.263050
  H      -2.771992      0.921801      8.873901
  H      -3.019615      1.571681      7.245273
  H      -0.413342      0.278834      8.252137
  H      -0.696529      0.882684      6.603211
  H      -2.627051     -2.917865      6.647359
  H       0.028946     -4.038828      6.045469
  H      -0.975743     -3.776936      4.615010
  H      -2.862556     -4.907685      7.630810
  H      -2.526035     -6.618678      7.409481
  H      -0.689915     -4.468427      8.562759
  H      -1.200816     -5.993248      9.279974
  H       0.899019     -6.746572      8.604801
  H       1.104042     -5.438985      7.447499
  H      -0.604316     -7.944542      6.986102
  H       0.991801     -7.658685      6.297868
  H      -0.949086     -7.126277      4.734553
  H       0.231775     -5.850360      4.909610
  N      -4.309669     -2.988036      5.051747
  N      -4.448605     -2.123615      6.029524
  H      -5.370376     -2.110239      6.521630
  H      -3.868857     -1.281514      5.992384
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.516214749876
  N      -3.040826     -3.442660      2.423663
  C      -2.649346     -4.301509      1.293988
  C      -2.526435     -5.740759      1.742857
  N      -3.695715     -6.123126      2.564709
  C      -4.953201     -6.202644      1.800449
  C      -6.101722     -6.090695      2.774125
  N      -5.871717     -4.977373      3.713840
  Mo     -3.998960     -4.319316      3.936374
  N      -2.814214     -5.543002      4.979507
  C      -3.371181     -6.904917      4.871487
  C      -3.422697     -7.326404      3.399137
  H      -4.381927     -6.949632      5.311582
  H      -2.759793     -7.624363      5.435493
  H      -4.196670     -8.087055      3.228061
  H      -2.461664     -7.756862      3.086324
  H      -7.022263     -5.945302      2.194234
  H      -6.222657     -7.037437      3.332224
  H      -4.979596     -5.352530      1.105311
  H      -5.011595     -7.134594      1.212151
  H      -1.663470     -4.008234      0.903906
  H      -3.357899     -4.197754      0.451339
  H      -1.646590     -5.840669      2.391915
  H      -2.407305     -6.420621      0.880879
  C      -2.490363      3.048147     -0.976104
  C      -3.351697      2.177831     -1.889529
  C      -4.791994      2.037363     -1.421168
  O      -4.872644      1.464772     -0.086526
  C      -4.783092      0.106022     -0.024595
  O      -4.744265     -0.645725     -0.990687
  N      -4.755673     -0.291795      1.282644
  C      -4.509755     -1.660713      1.665655
  C      -3.052108     -1.969998      2.117740
  C      -2.063657     -1.593069      0.994610
  C      -0.614613     -1.591024      1.480096
  C      -0.389907     -0.486058      2.540316
  C      -1.720438      0.018778      3.115567
  C      -2.683582     -1.139378      3.384099
  C     -10.153912     -0.515704     10.854435
  C     -10.047461     -1.787811     10.012991
  C      -8.776938     -1.789252      9.189946
  O      -8.742345     -3.030387      8.426346
  C      -7.687081     -3.176842      7.596180
  O      -6.797302     -2.330356      7.465815
  N      -7.758307     -4.363858      6.941350
  C      -6.775420     -4.818440      5.978678
  C      -7.087887     -4.514701      4.482316
  C      -8.385815     -5.276508      4.110627
  C      -9.135257     -4.674703      2.918645
  C      -9.669445     -3.268714      3.259232
  C      -8.796660     -2.580864      4.324462
  C      -7.330976     -3.005061      4.196624
  C      -1.733405      2.776896      8.262504
  C      -2.317223      1.415693      7.882704
  C      -1.235893      0.479405      7.383291
  O      -1.846303     -0.805852      7.089754
  C      -0.979990     -1.751994      6.597613
  O       0.195292     -1.540355      6.331069
  N      -1.625029     -2.937909      6.442025
  C      -0.993608     -4.024457      5.724991
  C      -1.653507     -5.406647      5.896028
  C      -2.074694     -5.657531      7.358802
  C      -0.903117     -5.578255      8.350478
  C       0.377215     -6.268692      7.821170
  C       0.062533     -7.204272      6.653600
  C      -0.547349     -6.439619      5.471978
  H      -2.900924      4.065989     -0.893042
  H      -1.464664      3.129884     -1.361639
  H      -2.434879      2.627155      0.038241
  H      -2.913792      1.172856     -1.993165
  H      -3.383792      2.608237     -2.904215
  H      -5.375916      1.413497     -2.110859
  H      -5.274246      3.019027     -1.316292
  H      -4.745906      0.437904      1.988074
  H      -4.764626     -2.286942      0.799431
  H      -5.177773     -1.929538      2.498472
  H      -2.207366     -2.223687      0.109401
  H      -2.328001     -0.579007      0.661873
  H       0.062142     -1.450346      0.625132
  H      -0.368768     -2.576946      1.908350
  H       0.233228     -0.876422      3.357890
  H       0.163028      0.358427      2.103172
  H      -2.185506      0.744827      2.429542
  H      -1.539401      0.562303      4.055755
  H      -2.210810     -1.814462      4.110552
  H      -3.602520     -0.758304      3.856801
  H     -10.168623      0.383214     10.220233
  H      -9.304957     -0.424054     11.548072
  H     -11.075301     -0.518810     11.451501
  H     -10.914697     -1.872715      9.339525
  H     -10.056970     -2.675979     10.664079
  H      -7.879661     -1.742757      9.825716
  H      -8.742656     -0.943012      8.487554
  H      -8.546744     -4.959141      7.172387
  H      -6.672228     -5.909095      6.087690
  H      -5.811778     -4.374162      6.247645
  H      -8.191962     -6.349288      3.982339
  H      -9.053808     -5.207499      4.984153
  H      -9.959574     -5.339726      2.622995
  H      -8.469822     -4.609372      2.043451
  H      -9.696621     -2.657295      2.344582
  H     -10.707633     -3.334389      3.618046
  H      -9.168434     -2.822072      5.330935
  H      -8.869230     -1.487665      4.228988
  H      -6.695470     -2.388267      4.839634
  H      -7.004358     -2.820552      3.161767
  H      -2.520225      3.455831      8.617573
  H      -1.240771      3.254688      7.402559
  H      -0.987088      2.681412      9.065003
  H      -2.817180      0.960659      8.752372
  H      -3.083505      1.543775      7.100887
  H      -0.451780      0.330177      8.141372
  H      -0.754154      0.864048      6.471254
  H      -2.612064     -2.972484      6.681690
  H       0.043387     -4.084562      6.076569
  H      -0.948966     -3.808039      4.639416
  H      -2.862455     -4.942690      7.640014
  H      -2.539371     -6.653931      7.407796
  H      -0.690690     -4.524577      8.582646
  H      -1.219855     -6.045592      9.294509
  H       0.870867     -6.826358      8.629802
  H       1.105701     -5.512900      7.485873
  H      -0.631132     -7.992444      6.993300
  H       0.972660     -7.722712      6.316071
  H      -0.944095     -7.154254      4.739281
  H       0.247377     -5.892534      4.939951
  N      -4.282149     -3.005771      5.069930
  N      -4.420630     -2.160690      6.062369
  H      -5.351283     -2.137235      6.536676
  H      -3.832706     -1.322971      6.047386
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.516543293180
  N      -3.029720     -3.435813      2.440121
  C      -2.637165     -4.288811      1.306541
  C      -2.517226     -5.731232      1.747253
  N      -3.687649     -6.116025      2.566214
  C      -4.944245     -6.187820      1.800448
  C      -6.093108     -6.078584      2.773770
  N      -5.859171     -4.974488      3.723115
  Mo     -3.983833     -4.320835      3.950062
  N      -2.802858     -5.556677      4.985387
  C      -3.367636     -6.914879      4.868179
  C      -3.418288     -7.325661      3.392741
  H      -4.379608     -6.956469      5.305711
  H      -2.762695     -7.642806      5.428282
  H      -4.194130     -8.083128      3.215816
  H      -2.457991     -7.755782      3.077256
  H      -7.012531     -5.924229      2.194664
  H      -6.218780     -7.029720      3.323685
  H      -4.968290     -5.333372      1.110499
  H      -5.004165     -7.115902      1.206148
  H      -1.650073     -3.994042      0.920242
  H      -3.344103     -4.179451      0.463238
  H      -1.637986     -5.836226      2.396403
  H      -2.398632     -6.406440      0.881582
  C      -2.497443      3.071858     -0.924858
  C      -3.362431      2.207012     -1.840052
  C      -4.800854      2.063958     -1.366767
  O      -4.875641      1.483933     -0.035048
  C      -4.783998      0.125044      0.019280
  O      -4.754185     -0.621898     -0.950919
  N      -4.750279     -0.279530      1.324202
  C      -4.502511     -1.650556      1.698858
  C      -3.042708     -1.962124      2.141773
  C      -2.059602     -1.580210      1.016010
  C      -0.609567     -1.570619      1.499161
  C      -0.388446     -0.460633      2.554618
  C      -1.720007      0.031062      3.138952
  C      -2.668103     -1.138595      3.410506
  C     -10.191748     -0.525074     10.840075
  C     -10.074399     -1.797472     10.000520
  C      -8.799087     -1.794146      9.184354
  O      -8.754233     -3.036183      8.423284
  C      -7.695769     -3.178660      7.596615
  O      -6.809180     -2.328184      7.469292
  N      -7.755997     -4.368914      6.946520
  C      -6.768970     -4.818149      5.985481
  C      -7.076628     -4.510651      4.489299
  C      -8.376184     -5.269620      4.115351
  C      -9.128484     -4.661523      2.928395
  C      -9.661030     -3.257210      3.278420
  C      -8.779527     -2.571941      4.339001
  C      -7.316337     -3.001232      4.202783
  C      -1.766216      2.812322      8.058533
  C      -2.330332      1.425672      7.747147
  C      -1.241464      0.490614      7.262666
  O      -1.833803     -0.816083      7.034080
  C      -0.964354     -1.765909      6.552482
  O       0.198546     -1.543524      6.244123
  N      -1.592902     -2.966103      6.453717
  C      -0.967199     -4.060165      5.741589
  C      -1.645041     -5.433718      5.908288
  C      -2.076406     -5.681802      7.368928
  C      -0.908947     -5.618277      8.366076
  C       0.363341     -6.330275      7.845830
  C       0.041381     -7.257286      6.673394
  C      -0.547621     -6.479010      5.490186
  H      -2.907831      4.089077     -0.833735
  H      -1.473363      3.156168     -1.314139
  H      -2.437585      2.644523      0.086629
  H      -2.924937      1.202660     -1.951178
  H      -3.398508      2.643232     -2.852114
  H      -5.387800      1.444180     -2.057563
  H      -5.282467      3.045078     -1.254082
  H      -4.735541      0.446594      2.033194
  H      -4.761602     -2.272146      0.830539
  H      -5.166192     -1.923634      2.533705
  H      -2.202454     -2.212074      0.131469
  H      -2.329217     -0.567613      0.682919
  H       0.065741     -1.430687      0.643003
  H      -0.359878     -2.553573      1.931805
  H       0.243656     -0.843010      3.369037
  H       0.152795      0.388290      2.111393
  H      -2.196577      0.753887      2.457574
  H      -1.538319      0.573923      4.079246
  H      -2.177592     -1.815050      4.124114
  H      -3.584797     -0.773370      3.899158
  H     -10.207402      0.373145     10.204898
  H      -9.346979     -0.428671     11.538180
  H     -11.116336     -0.532210     11.432129
  H     -10.937456     -1.887125      9.322271
  H     -10.083537     -2.684989     10.652493
  H      -7.905853     -1.743168      9.825349
  H      -8.765285     -0.948390      8.481491
  H      -8.542166     -4.968075      7.175128
  H      -6.666086     -5.909303      6.090295
  H      -5.805280     -4.376367      6.259997
  H      -8.183232     -6.341707      3.980150
  H      -9.042546     -5.205673      4.990349
  H      -9.954004     -5.324534      2.631505
  H      -8.465488     -4.591956      2.051643
  H      -9.696977     -2.642790      2.366085
  H     -10.695856     -3.325486      3.646276
  H      -9.148200     -2.810487      5.347056
  H      -8.848154     -1.478479      4.242921
  H      -6.673667     -2.384997      4.839373
  H      -6.996888     -2.820694      3.164971
  H      -2.559098      3.490376      8.401532
  H      -1.300358      3.262908      7.169493
  H      -1.002528      2.764438      8.848793
  H      -2.803167      0.997821      8.645324
  H      -3.114908      1.507490      6.977043
  H      -0.438724      0.386450      8.008784
  H      -0.787139      0.846090      6.325372
  H      -2.574946     -3.007800      6.711344
  H       0.067168     -4.133011      6.099264
  H      -0.912000     -3.844404      4.656370
  H      -2.857482     -4.958667      7.648037
  H      -2.553869     -6.672335      7.413429
  H      -0.682278     -4.567200      8.596730
  H      -1.237619     -6.078294      9.309641
  H       0.839766     -6.898778      8.657279
  H       1.108373     -5.587065      7.519101
  H      -0.668396     -8.033568      7.006874
  H       0.944636     -7.790426      6.340633
  H      -0.947361     -7.184627      4.750543
  H       0.259816     -5.940974      4.968343
  N      -4.263576     -3.016501      5.093446
  N      -4.404391     -2.188813      6.096376
  H      -5.341510     -2.153849      6.555308
  H      -3.804539     -1.357995      6.106301
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.516815965231
  N      -3.034567     -3.433445      2.436317
  C      -2.645023     -4.285520      1.300948
  C      -2.521721     -5.728877      1.738776
  N      -3.684683     -6.115168      2.566468
  C      -4.945820     -6.188624      1.809104
  C      -6.089192     -6.075763      2.788579
  N      -5.846990     -4.972583      3.736675
  Mo     -3.967566     -4.321502      3.956616
  N      -2.783045     -5.564761      4.985044
  C      -3.351650     -6.921558      4.864446
  C      -3.407582     -7.326506      3.387623
  H      -4.363169     -6.961115      5.302930
  H      -2.751560     -7.656387      5.420978
  H      -4.181983     -8.085910      3.211982
  H      -2.447278     -7.751050      3.064894
  H      -7.011110     -5.918409      2.214799
  H      -6.215414     -7.027630      3.338038
  H      -4.974891     -5.336149      1.116684
  H      -5.009072     -7.118076      1.217146
  H      -1.659306     -3.989239      0.912076
  H      -3.355175     -4.176081      0.460426
  H      -1.636679     -5.833656      2.380182
  H      -2.409444     -6.402656      0.871158
  C      -2.503105      3.056698     -0.937667
  C      -3.363389      2.190645     -1.856194
  C      -4.804615      2.049778     -1.390994
  O      -4.887207      1.473613     -0.058115
  C      -4.793432      0.115176      0.001111
  O      -4.757714     -0.634778     -0.966696
  N      -4.761567     -0.284916      1.307354
  C      -4.510466     -1.654197      1.686604
  C      -3.051456     -1.960970      2.134921
  C      -2.062019     -1.579362      1.015241
  C      -0.618063     -1.558760      1.517799
  C      -0.416071     -0.431081      2.558023
  C      -1.757719      0.049392      3.128379
  C      -2.685068     -1.135453      3.402873
  C     -10.198727     -0.461448     10.796455
  C     -10.073010     -1.742743      9.972044
  C      -8.790063     -1.748311      9.166452
  O      -8.738681     -2.998013      8.419972
  C      -7.675778     -3.153557      7.601371
  O      -6.785994     -2.305945      7.469053
  N      -7.737258     -4.348328      6.959897
  C      -6.753181     -4.803182      5.998567
  C      -7.060138     -4.497422      4.502186
  C      -8.367437     -5.247484      4.133223
  C      -9.119172     -4.636112      2.947450
  C      -9.641735     -3.228030      3.299295
  C      -8.745959     -2.543985      4.349925
  C      -7.287930     -2.988391      4.209090
  C      -1.874771      2.781266      8.094694
  C      -2.399690      1.373908      7.809349
  C      -1.295523      0.474284      7.294129
  O      -1.853611     -0.851132      7.086265
  C      -0.981173     -1.773283      6.555090
  O       0.157334     -1.513247      6.190450
  N      -1.571402     -2.995094      6.494232
  C      -0.945763     -4.072884      5.754884
  C      -1.618437     -5.450518      5.902537
  C      -2.041533     -5.722083      7.361408
  C      -0.869325     -5.670252      8.353116
  C       0.398398     -6.382180      7.822237
  C       0.070045     -7.287502      6.634852
  C      -0.518751     -6.486805      5.466583
  H      -2.913858      4.074063     -0.849942
  H      -1.476990      3.140345     -1.321700
  H      -2.448449      2.630561      0.074649
  H      -2.925840      1.185789     -1.962589
  H      -3.393334      2.624656     -2.869397
  H      -5.388236      1.428612     -2.083354
  H      -5.286090      3.031553     -1.283428
  H      -4.749039      0.443811      2.013667
  H      -4.764822     -2.278440      0.818864
  H      -5.175701     -1.927448      2.520090
  H      -2.192682     -2.217307      0.133268
  H      -2.333158     -0.570480      0.672096
  H       0.070870     -1.431939      0.670733
  H      -0.375409     -2.533660      1.972180
  H       0.214241     -0.793765      3.383393
  H       0.116656      0.418088      2.104931
  H      -2.239978      0.759347      2.437972
  H      -1.590225      0.601268      4.065342
  H      -2.173919     -1.805720      4.107594
  H      -3.604752     -0.792872      3.901090
  H     -10.209658      0.429828     10.151461
  H      -9.360075     -0.356690     11.500761
  H     -11.128374     -0.463220     11.380576
  H     -10.929936     -1.840286      9.287051
  H     -10.087702     -2.623095     10.633546
  H      -7.903012     -1.691363      9.815185
  H      -8.751989     -0.909239      8.456007
  H      -8.527816     -4.942131      7.187423
  H      -6.657343     -5.895230      6.103263
  H      -5.784997     -4.369877      6.273428
  H      -8.182550     -6.321061      3.997813
  H      -9.030964     -5.178809      5.009548
  H      -9.949511     -5.293737      2.652142
  H      -8.457096     -4.571045      2.069538
  H      -9.684519     -2.615815      2.385812
  H     -10.672532     -3.291183      3.678994
  H      -9.113433     -2.769050      5.361076
  H      -8.802940     -1.450565      4.244602
  H      -6.636764     -2.372784      4.838426
  H      -6.972828     -2.817091      3.168403
  H      -2.679533      3.433783      8.458651
  H      -1.453251      3.240794      7.188306
  H      -1.085358      2.764626      8.860446
  H      -2.828433      0.936153      8.724704
  H      -3.210778      1.423621      7.063805
  H      -0.466985      0.398544      8.015077
  H      -0.883278      0.840319      6.342242
  H      -2.543701     -3.066918      6.779139
  H       0.092951     -4.146446      6.101446
  H      -0.898800     -3.837199      4.673775
  H      -2.824310     -5.006830      7.656530
  H      -2.515937     -6.714624      7.394065
  H      -0.639743     -4.621803      8.592625
  H      -1.195684     -6.137928      9.293830
  H       0.870344     -6.966674      8.624909
  H       1.148454     -5.638617      7.508090
  H      -0.645147     -8.063446      6.956761
  H       0.969306     -7.820080      6.291184
  H      -0.919594     -7.179861      4.715844
  H       0.289029     -5.940624      4.954166
  N      -4.237107     -3.020818      5.106758
  N      -4.380445     -2.204533      6.109992
  H      -5.317871     -2.149770      6.561264
  H      -3.747537     -1.398759      6.164942
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.517096538778
  N      -3.030100     -3.428494      2.446538
  C      -2.644232     -4.276757      1.306945
  C      -2.523714     -5.722244      1.737315
  N      -3.685049     -6.110786      2.565922
  C      -4.949798     -6.175519      1.813806
  C      -6.088846     -6.064008      2.798830
  N      -5.838264     -4.967618      3.752847
  Mo     -3.956215     -4.323295      3.967043
  N      -2.769511     -5.574935      4.981424
  C      -3.343515     -6.929432      4.857561
  C      -3.406799     -7.326779      3.379206
  H      -4.353070     -6.968336      5.300355
  H      -2.742850     -7.668576      5.407878
  H      -4.182725     -8.084403      3.202660
  H      -2.447983     -7.751046      3.051495
  H      -7.012334     -5.898938      2.229269
  H      -6.217138     -7.018749      3.342410
  H      -4.978245     -5.319233      1.126197
  H      -5.019352     -7.101515      1.217128
  H      -1.658249     -3.982376      0.917408
  H      -3.355270     -4.162024      0.467859
  H      -1.637208     -5.832479      2.375875
  H      -2.415080     -6.391543      0.865688
  C      -2.474054      3.058461     -0.897529
  C      -3.332871      2.199372     -1.823946
  C      -4.778012      2.065116     -1.368830
  O      -4.872776      1.485851     -0.038168
  C      -4.784205      0.126737      0.017781
  O      -4.740105     -0.620059     -0.952095
  N      -4.756269     -0.276944      1.322965
  C      -4.505505     -1.646911      1.699261
  C      -3.047257     -1.954911      2.149122
  C      -2.056008     -1.567790      1.032086
  C      -0.613312     -1.545660      1.537455
  C      -0.415269     -0.417920      2.578229
  C      -1.759394      0.055091      3.149859
  C      -2.682791     -1.134180      3.420222
  C     -10.225288     -0.454664     10.787492
  C     -10.083512     -1.742925      9.976956
  C      -8.801405     -1.739634      9.170142
  O      -8.734781     -2.995130      8.435068
  C      -7.670730     -3.144778      7.617053
  O      -6.792721     -2.286177      7.474695
  N      -7.720276     -4.342825      6.981769
  C      -6.735896     -4.792203      6.017919
  C      -7.047521     -4.488443      4.521124
  C      -8.356878     -5.238076      4.156584
  C      -9.115229     -4.623375      2.976565
  C      -9.636162     -3.216182      3.334842
  C      -8.729986     -2.530597      4.375493
  C      -7.274018     -2.980388      4.223458
  C      -1.978832      2.780420      7.964123
  C      -2.467346      1.354107      7.711216
  C      -1.341686      0.471635      7.213190
  O      -1.871461     -0.868952      7.031689
  C      -0.986113     -1.782331      6.505591
  O       0.139080     -1.505987      6.113756
  N      -1.554604     -3.015123      6.475113
  C      -0.922903     -4.096418      5.746438
  C      -1.603144     -5.469425      5.895530
  C      -2.027818     -5.737599      7.354218
  C      -0.854576     -5.694668      8.344965
  C       0.403351     -6.424305      7.814332
  C       0.064271     -7.324605      6.625962
  C      -0.512346     -6.514648      5.458403
  H      -2.880054      4.077726     -0.809708
  H      -1.445050      3.137758     -1.274689
  H      -2.428223      2.629350      0.113931
  H      -2.900112      1.192365     -1.929777
  H      -3.353460      2.635954     -2.836284
  H      -5.360065      1.448683     -2.066725
  H      -5.255064      3.049134     -1.262230
  H      -4.745113      0.449990      2.031161
  H      -4.758963     -2.269153      0.829733
  H      -5.171967     -1.921821      2.531064
  H      -2.183555     -2.203220      0.148015
  H      -2.328567     -0.558345      0.691572
  H       0.078229     -1.418185      0.692607
  H      -0.371084     -2.520685      1.992169
  H       0.217903     -0.777721      3.402784
  H       0.111933      0.434273      2.124343
  H      -2.244072      0.765177      2.461301
  H      -1.594752      0.604784      4.088513
  H      -2.169282     -1.807253      4.119882
  H      -3.602909     -0.796834      3.921644
  H     -10.248773      0.429386     10.132960
  H      -9.387589     -0.330911     11.489830
  H     -11.154336     -0.462536     11.372527
  H     -10.939523     -1.858946      9.293748
  H     -10.085855     -2.616404     10.647665
  H      -7.914390     -1.663822      9.817008
  H      -8.775770     -0.907499      8.450786
  H      -8.504947     -4.942794      7.213717
  H      -6.635500     -5.883871      6.121766
  H      -5.769724     -4.355680      6.291245
  H      -8.172373     -6.311304      4.017509
  H      -9.016228     -5.171744      5.036264
  H      -9.947274     -5.280202      2.684579
  H      -8.458524     -4.556261      2.094756
  H      -9.690982     -2.603695      2.422218
  H     -10.662393     -3.281688      3.726476
  H      -9.088279     -2.751957      5.390581
  H      -8.785445     -1.437538      4.266865
  H      -6.614407     -2.362934      4.842416
  H      -6.968684     -2.816049      3.178796
  H      -2.799617      3.419235      8.316298
  H      -1.571788      3.231159      7.046753
  H      -1.187020      2.800484      8.727334
  H      -2.882729      0.924777      8.636590
  H      -3.280924      1.363751      6.966716
  H      -0.511469      0.428467      7.934481
  H      -0.937511      0.829639      6.254486
  H      -2.521606     -3.096158      6.774111
  H       0.112350     -4.172844      6.102906
  H      -0.864795     -3.864603      4.665614
  H      -2.805641     -5.017240      7.650684
  H      -2.508980     -6.726716      7.388351
  H      -0.612103     -4.647964      8.579270
  H      -1.186143     -6.153859      9.288111
  H       0.867451     -7.014754      8.617107
  H       1.163007     -5.690639      7.498961
  H      -0.661163     -8.092549      6.944419
  H       0.957614     -7.867389      6.282692
  H      -0.917456     -7.200969      4.702992
  H       0.301549     -5.973157      4.951041
  N      -4.218147     -3.024701      5.128926
  N      -4.363908     -2.215174      6.142412
  H      -5.309577     -2.145119      6.578204
  H      -3.706503     -1.429509      6.227158
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.517347227661
  N      -3.040860     -3.428465      2.459931
  C      -2.651928     -4.274387      1.319389
  C      -2.527633     -5.720546      1.745805
  N      -3.683519     -6.115488      2.577875
  C      -4.951192     -6.183517      1.831666
  C      -6.086887     -6.072231      2.820755
  N      -5.836422     -4.971109      3.769158
  Mo     -3.953597     -4.329087      3.984869
  N      -2.760594     -5.582981      4.990322
  C      -3.331976     -6.938626      4.864683
  C      -3.397198     -7.332383      3.386052
  H      -4.340577     -6.981299      5.309513
  H      -2.730019     -7.678644      5.412336
  H      -4.168568     -8.094579      3.208856
  H      -2.436032     -7.749480      3.055942
  H      -7.012052     -5.911199      2.252641
  H      -6.211753     -7.025886      3.366892
  H      -4.983803     -5.329281      1.141747
  H      -5.021910     -7.111210      1.237758
  H      -1.665258     -3.979517      0.932409
  H      -3.361242     -4.158656      0.478932
  H      -1.637970     -5.829939      2.380064
  H      -2.419986     -6.386738      0.871499
  C      -2.480536      3.066613     -0.875669
  C      -3.337431      2.211090     -1.807206
  C      -4.782670      2.072242     -1.353784
  O      -4.876956      1.490471     -0.024217
  C      -4.778480      0.131810      0.029923
  O      -4.736826     -0.613610     -0.941123
  N      -4.759035     -0.274076      1.334434
  C      -4.510880     -1.644571      1.709534
  C      -3.054371     -1.954154      2.162680
  C      -2.058440     -1.563282      1.049764
  C      -0.619492     -1.546862      1.564294
  C      -0.424969     -0.412721      2.598810
  C      -1.773018      0.058009      3.165422
  C      -2.691951     -1.135373      3.435230
  C     -10.273509     -0.421011     10.763179
  C     -10.116533     -1.716421      9.967364
  C      -8.841200     -1.701007      9.149742
  O      -8.761738     -2.960932      8.425186
  C      -7.699800     -3.103497      7.603864
  O      -6.826836     -2.239311      7.461384
  N      -7.731433     -4.309925      6.984555
  C      -6.738994     -4.762691      6.030089
  C      -7.047146     -4.480214      4.527747
  C      -8.354690     -5.236890      4.170047
  C      -9.112268     -4.636068      2.982093
  C      -9.639752     -3.227972      3.326240
  C      -8.731832     -2.524284      4.353251
  C      -7.275427     -2.977056      4.207721
  C      -1.996374      2.774009      7.920848
  C      -2.471933      1.341841      7.677737
  C      -1.330542      0.455348      7.222998
  O      -1.854589     -0.887408      7.039096
  C      -0.970300     -1.793911      6.496988
  O       0.140739     -1.505751      6.076156
  N      -1.529101     -3.031479      6.474643
  C      -0.903015     -4.109068      5.735330
  C      -1.580923     -5.482668      5.886320
  C      -1.984643     -5.758341      7.349452
  C      -0.796859     -5.719666      8.323359
  C       0.447949     -6.458268      7.773892
  C       0.088183     -7.348498      6.584008
  C      -0.496720     -6.526413      5.428940
  H      -2.888728      4.084470     -0.781756
  H      -1.451702      3.150342     -1.252330
  H      -2.433793      2.631458      0.133250
  H      -2.903049      1.205314     -1.917554
  H      -3.357895      2.652596     -2.817410
  H      -5.362314      1.455414     -2.053363
  H      -5.262575      3.054725     -1.245961
  H      -4.749705      0.451973      2.043535
  H      -4.763398     -2.265348      0.838640
  H      -5.179134     -1.919993      2.539514
  H      -2.183953     -2.192245      0.161298
  H      -2.327530     -0.551352      0.713917
  H       0.081467     -1.429741      0.725805
  H      -0.389017     -2.521007      2.027798
  H       0.208266     -0.764498      3.426884
  H       0.098244      0.438487      2.138405
  H      -2.257610      0.764437      2.473110
  H      -1.613902      0.610973      4.103150
  H      -2.171511     -1.809343      4.128647
  H      -3.612000     -0.806042      3.942006
  H     -10.317461      0.454482     10.098282
  H      -9.432729     -0.273968     11.457325
  H     -11.197628     -0.437562     11.355822
  H     -10.975594     -1.854893      9.292256
  H     -10.098694     -2.581902     10.648119
  H      -7.950224     -1.604175      9.788284
  H      -8.836061     -0.875601      8.421922
  H      -8.513131     -4.913163      7.218371
  H      -6.630718     -5.852268      6.146804
  H      -5.778091     -4.316002      6.302242
  H      -8.167325     -6.311232      4.043339
  H      -9.016079     -5.162236      5.047585
  H      -9.940951     -5.298474      2.693364
  H      -8.453129     -4.573892      2.101808
  H      -9.704179     -2.626980      2.406736
  H     -10.662931     -3.295918      3.725485
  H      -9.087456     -2.728001      5.372953
  H      -8.787545     -1.433456      4.225097
  H      -6.617056     -2.348089      4.816274
  H      -6.970334     -2.828866      3.160757
  H      -2.828774      3.413859      8.242337
  H      -1.568270      3.212829      7.007293
  H      -1.223883      2.808170      8.703078
  H      -2.910317      0.924150      8.597818
  H      -3.264683      1.332656      6.911459
  H      -0.522145      0.418491      7.968789
  H      -0.897538      0.804760      6.273717
  H      -2.488784     -3.122905      6.793323
  H       0.135385     -4.186553      6.083352
  H      -0.852430     -3.870820      4.656101
  H      -2.760095     -5.042281      7.662484
  H      -2.462482     -6.748591      7.388651
  H      -0.544211     -4.674199      8.552385
  H      -1.118434     -6.174593      9.272059
  H       0.917452     -7.055876      8.568036
  H       1.208690     -5.728868      7.450770
  H      -0.640074     -8.113555      6.902843
  H       0.974089     -7.894483      6.226779
  H      -0.911648     -7.205491      4.672203
  H       0.312531     -5.981193      4.918231
  N      -4.212789     -3.028708      5.153311
  N      -4.369824     -2.216597      6.162934
  H      -5.318721     -2.134705      6.592077
  H      -3.672809     -1.473136      6.308532
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.517629188578
  N      -3.045924     -3.429554      2.474103
  C      -2.656657     -4.270557      1.330549
  C      -2.527314     -5.718124      1.751511
  N      -3.678635     -6.119479      2.586467
  C      -4.949224     -6.184754      1.845273
  C      -6.080883     -6.076402      2.839275
  N      -5.827658     -4.976481      3.787845
  Mo     -3.944310     -4.337086      4.003096
  N      -2.743726     -5.595809      4.992832
  C      -3.316005     -6.951117      4.866381
  C      -3.387864     -7.339720      3.387198
  H      -4.322057     -6.995863      5.317158
  H      -2.711322     -7.692977      5.408360
  H      -4.158403     -8.102765      3.210021
  H      -2.427100     -7.753680      3.051824
  H      -7.008143     -5.914973      2.274605
  H      -6.203002     -7.031284      3.383791
  H      -4.983886     -5.328795      1.157628
  H      -5.023159     -7.111010      1.249442
  H      -1.670816     -3.972539      0.943425
  H      -3.367101     -4.153106      0.491190
  H      -1.634859     -5.827686      2.381835
  H      -2.421005     -6.380592      0.874105
  C      -2.486907      3.059189     -0.833596
  C      -3.338091      2.209340     -1.775549
  C      -4.786581      2.069378     -1.332822
  O      -4.890704      1.484587     -0.005396
  C      -4.788131      0.125957      0.046742
  O      -4.737643     -0.617242     -0.925608
  N      -4.772983     -0.282048      1.350506
  C      -4.519020     -1.651819      1.724435
  C      -3.061823     -1.955499      2.178398
  C      -2.065217     -1.561466      1.066690
  C      -0.628528     -1.538539      1.587064
  C      -0.441682     -0.396572      2.614660
  C      -1.793231      0.064318      3.182174
  C      -2.702929     -1.136208      3.452248
  C     -10.272915     -0.320528     10.699499
  C     -10.110065     -1.633084      9.933594
  C      -8.837518     -1.628443      9.111459
  O      -8.754341     -2.902426      8.412871
  C      -7.690105     -3.059872      7.597232
  O      -6.817252     -2.198027      7.440088
  N      -7.724081     -4.274596      6.994712
  C      -6.734478     -4.741344      6.044168
  C      -7.038440     -4.472973      4.538169
  C      -8.347210     -5.230776      4.186794
  C      -9.105133     -4.637149      2.995505
  C      -9.632632     -3.227919      3.331957
  C      -8.716147     -2.512466      4.343600
  C      -7.262229     -2.973861      4.197549
  C      -2.117370      2.741086      7.894360
  C      -2.552889      1.292420      7.676481
  C      -1.386315      0.427338      7.243343
  O      -1.877020     -0.929845      7.072257
  C      -0.986488     -1.811048      6.496376
  O       0.101511     -1.491789      6.040587
  N      -1.510752     -3.063195      6.492858
  C      -0.883011     -4.124924      5.732061
  C      -1.552313     -5.503094      5.872817
  C      -1.932404     -5.800762      7.338196
  C      -0.729505     -5.769814      8.293894
  C       0.505248     -6.506246      7.718316
  C       0.128396     -7.377367      6.519675
  C      -0.469006     -6.535076      5.385701
  H      -2.895443      4.076585     -0.736161
  H      -1.455724      3.144859     -1.203340
  H      -2.446557      2.617989      0.173018
  H      -2.903800      1.203792     -1.887884
  H      -3.351094      2.655998     -2.783612
  H      -5.361128      1.454315     -2.038180
  H      -5.267282      3.051581     -1.226108
  H      -4.768520      0.443090      2.060601
  H      -4.769193     -2.273123      0.853165
  H      -5.186134     -1.930374      2.554062
  H      -2.186233     -2.190715      0.177512
  H      -2.338010     -0.550787      0.730396
  H       0.077773     -1.426770      0.752314
  H      -0.399551     -2.509257      2.058647
  H       0.196603     -0.736759      3.443393
  H       0.070968      0.456856      2.146406
  H      -2.283265      0.766739      2.489656
  H      -1.638304      0.619516      4.119463
  H      -2.174928     -1.808811      4.141410
  H      -3.623282     -0.816321      3.963691
  H     -10.324718      0.538918     10.014535
  H      -9.431221     -0.151458     11.387529
  H     -11.195130     -0.329164     11.295317
  H     -10.970140     -1.792522      9.264457
  H     -10.084664     -2.482592     10.633968
  H      -7.944950     -1.513002      9.744658
  H      -8.839847     -0.818303      8.366534
  H      -8.508877     -4.871413      7.234569
  H      -6.632295     -5.830285      6.170734
  H      -5.771867     -4.297706      6.313087
  H      -8.160946     -6.306128      4.067616
  H      -9.008332     -5.148877      5.063976
  H      -9.933996     -5.301174      2.710842
  H      -8.446529     -4.579327      2.114539
  H      -9.708422     -2.635796      2.407654
  H     -10.651420     -3.295794      3.742420
  H      -9.066570     -2.699862      5.368175
  H      -8.767786     -1.423562      4.199347
  H      -6.597620     -2.337853      4.791783
  H      -6.962643     -2.843549      3.146573
  H      -2.968083      3.363688      8.201300
  H      -1.697996      3.174473      6.974230
  H      -1.348779      2.809970      8.678082
  H      -2.985346      0.880041      8.601892
  H      -3.340022      1.244540      6.906065
  H      -0.583838      0.417005      7.996571
  H      -0.953306      0.774607      6.293565
  H      -2.452139     -3.186334      6.853640
  H       0.159718     -4.202334      6.067722
  H      -0.846378     -3.868955      4.656359
  H      -2.708094     -5.095520      7.674505
  H      -2.402991     -6.794488      7.372607
  H      -0.471545     -4.726238      8.526118
  H      -1.037157     -6.230177      9.244477
  H       0.983184     -7.116219      8.497810
  H       1.263744     -5.774975      7.394292
  H      -0.597758     -8.146371      6.833413
  H       1.009113     -7.918748      6.143083
  H      -0.889304     -7.199870      4.619679
  H       0.333724     -5.976925      4.878596
  N      -4.196908     -3.036289      5.175678
  N      -4.361996     -2.223303      6.179176
  H      -5.315237     -2.125832      6.594132
  H      -3.636775     -1.520372      6.376658
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.517968048749
  N      -3.073051     -3.434667      2.488850
  C      -2.682386     -4.271782      1.343692
  C      -2.538392     -5.718859      1.762901
  N      -3.680493     -6.130899      2.604624
  C      -4.955218     -6.203217      1.870835
  C      -6.081655     -6.100035      2.871130
  N      -5.834240     -4.991175      3.810579
  Mo     -3.953890     -4.347276      4.025192
  N      -2.734717     -5.598568      4.999360
  C      -3.294260     -6.959116      4.878728
  C      -3.376754     -7.349564      3.401101
  H      -4.294384     -7.014427      5.341678
  H      -2.675308     -7.693160      5.415262
  H      -4.143011     -8.118082      3.229396
  H      -2.415766     -7.757442      3.058686
  H      -7.013044     -5.951535      2.310111
  H      -6.191123     -7.052851      3.421948
  H      -4.997470     -5.348716      1.181916
  H      -5.028916     -7.131246      1.277507
  H      -1.699964     -3.966531      0.953248
  H      -3.396440     -4.157971      0.506797
  H      -1.641004     -5.822050      2.387339
  H      -2.431811     -6.379465      0.883986
  C      -2.485049      3.036403     -0.799462
  C      -3.323822      2.190922     -1.756412
  C      -4.779266      2.052663     -1.336167
  O      -4.907004      1.468433     -0.010608
  C      -4.805547      0.109441      0.043501
  O      -4.729590     -0.632911     -0.927851
  N      -4.803792     -0.297948      1.347464
  C      -4.543740     -1.665937      1.725434
  C      -3.089146     -1.960928      2.192308
  C      -2.083613     -1.563658      1.089469
  C      -0.652308     -1.537473      1.624268
  C      -0.477212     -0.392483      2.650813
  C      -1.834400      0.062978      3.210253
  C      -2.746117     -1.138242      3.469905
  C     -10.289187     -0.192382     10.602444
  C     -10.121262     -1.528699      9.879862
  C      -8.855306     -1.541726      9.047996
  O      -8.770468     -2.835600      8.386762
  C      -7.700685     -3.015655      7.583032
  O      -6.828453     -2.157865      7.405631
  N      -7.741896     -4.239665      6.999640
  C      -6.752708     -4.727180      6.059555
  C      -7.048543     -4.477549      4.549734
  C      -8.355889     -5.239615      4.203562
  C      -9.109595     -4.658794      3.003617
  C      -9.641202     -3.248947      3.325857
  C      -8.724098     -2.518617      4.326648
  C      -7.270147     -2.983029      4.189286
  C      -2.162572      2.704325      7.960791
  C      -2.579849      1.251880      7.735136
  C      -1.391778      0.390260      7.353846
  O      -1.867684     -0.969579      7.160151
  C      -0.977805     -1.826219      6.545065
  O       0.107081     -1.488539      6.096763
  N      -1.497585     -3.078649      6.505112
  C      -0.870667     -4.118644      5.716004
  C      -1.520377     -5.506925      5.846865
  C      -1.848795     -5.836730      7.318165
  C      -0.614750     -5.806085      8.234189
  C       0.607252     -6.521340      7.605913
  C       0.202033     -7.373609      6.403170
  C      -0.439631     -6.515271      5.305843
  H      -2.893679      4.053961     -0.704038
  H      -1.448705      3.122118     -1.154484
  H      -2.459306      2.591657      0.205962
  H      -2.889914      1.184870     -1.865228
  H      -3.320739      2.640763     -2.763129
  H      -5.343188      1.438377     -2.050807
  H      -5.260406      3.035497     -1.237584
  H      -4.812348      0.427617      2.057127
  H      -4.784692     -2.290547      0.853943
  H      -5.215036     -1.946447      2.550435
  H      -2.196026     -2.189898      0.196620
  H      -2.357237     -0.552707      0.754978
  H       0.064462     -1.428562      0.797991
  H      -0.427766     -2.506909      2.100584
  H       0.159336     -0.726159      3.482926
  H       0.031100      0.462875      2.181236
  H      -2.320218      0.765883      2.515316
  H      -1.688486      0.617995      4.149623
  H      -2.227421     -1.809944      4.167421
  H      -3.672285     -0.818226      3.969649
  H     -10.352775      0.642985      9.889265
  H      -9.444445      0.007069     11.278560
  H     -11.207146     -0.187824     11.204928
  H     -10.984903     -1.717262      9.223000
  H     -10.083953     -2.354190     10.607899
  H      -7.958482     -1.401398      9.670025
  H      -8.868074     -0.754048      8.279445
  H      -8.533717     -4.825465      7.243571
  H      -6.656597     -5.814561      6.201945
  H      -5.789697     -4.283014      6.324716
  H      -8.169061     -6.316191      4.098537
  H      -9.020337     -5.146212      5.077337
  H      -9.935923     -5.326942      2.720697
  H      -8.447178     -4.605750      2.125243
  H      -9.722639     -2.667951      2.395072
  H     -10.658372     -3.317333      3.740401
  H      -9.073210     -2.691522      5.354327
  H      -8.774495     -1.431984      4.166593
  H      -6.605960     -2.339503      4.776526
  H      -6.968175     -2.866916      3.137234
  H      -3.028446      3.322533      8.232126
  H      -1.711920      3.135681      7.054688
  H      -1.424234      2.782478      8.772233
  H      -3.047840      0.842262      8.644651
  H      -3.332981      1.190301      6.932670
  H      -0.623905      0.379022      8.142935
  H      -0.918546      0.738837      6.424569
  H      -2.420530     -3.229915      6.897870
  H       0.178989     -4.190675      6.030676
  H      -0.860484     -3.840830      4.645100
  H      -2.625254     -5.152678      7.694147
  H      -2.300652     -6.839065      7.351327
  H      -0.357979     -4.763376      8.472216
  H      -0.886275     -6.281386      9.188198
  H       1.116602     -7.139899      8.358205
  H       1.346988     -5.776777      7.269550
  H      -0.505193     -8.158053      6.721276
  H       1.077074     -7.896823      5.989262
  H      -0.875659     -7.167528      4.538329
  H       0.339925     -5.934797      4.787428
  N      -4.203039     -3.035806      5.189730
  N      -4.374997     -2.196354      6.161956
  H      -5.325520     -2.099267      6.580899
  H      -3.622193     -1.540693      6.406069
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.518329530014
  N      -3.076996     -3.443286      2.511178
  C      -2.692532     -4.278020      1.362048
  C      -2.545954     -5.726743      1.775024
  N      -3.683387     -6.141972      2.621790
  C      -4.961834     -6.214307      1.893293
  C      -6.082890     -6.111404      2.899578
  N      -5.833653     -4.997987      3.833292
  Mo     -3.950165     -4.362328      4.047525
  N      -2.726677     -5.614498      5.013725
  C      -3.283965     -6.975404      4.890117
  C      -3.375553     -7.363370      3.412252
  H      -4.281607     -7.031023      5.357860
  H      -2.661086     -7.709691      5.422169
  H      -4.143336     -8.130766      3.242749
  H      -2.417734     -7.771839      3.061701
  H      -7.017085     -5.968125      2.342281
  H      -6.186641     -7.062765      3.454334
  H      -5.007746     -5.359851      1.204601
  H      -5.037747     -7.142679      1.300665
  H      -1.711724     -3.971852      0.968373
  H      -3.409912     -4.160633      0.528553
  H      -1.645138     -5.832724      2.393885
  H      -2.444459     -6.384158      0.893133
  C      -2.470720      3.019211     -0.773079
  C      -3.328065      2.186539     -1.724875
  C      -4.780383      2.060950     -1.290098
  O      -4.900865      1.475353      0.035355
  C      -4.807861      0.115484      0.086116
  O      -4.746938     -0.625486     -0.887370
  N      -4.799881     -0.294565      1.389063
  C      -4.544335     -1.665099      1.762600
  C      -3.087787     -1.968276      2.217410
  C      -2.088955     -1.571005      1.108865
  C      -0.654339     -1.549991      1.634853
  C      -0.469774     -0.403419      2.657504
  C      -1.821562      0.050284      3.231345
  C      -2.732746     -1.149866      3.494427
  C     -10.280783     -0.083593     10.553499
  C     -10.117039     -1.429843      9.848397
  C      -8.852741     -1.457787      9.014839
  O      -8.775789     -2.760015      8.367169
  C      -7.705335     -2.955655      7.566878
  O      -6.826729     -2.106510      7.382195
  N      -7.751265     -4.189423      7.003711
  C      -6.761968     -4.697488      6.074196
  C      -7.049817     -4.469605      4.559997
  C      -8.357726     -5.233106      4.219449
  C      -9.102257     -4.669187      3.006254
  C      -9.633266     -3.254682      3.304765
  C      -8.716793     -2.507679      4.294497
  C      -7.264454     -2.980705      4.174316
  C      -2.321575      2.662572      7.932731
  C      -2.698049      1.196275      7.726871
  C      -1.478215      0.356351      7.401452
  O      -1.912141     -1.020050      7.219919
  C      -1.011195     -1.848443      6.581517
  O       0.055828     -1.480626      6.114945
  N      -1.503061     -3.111080      6.533654
  C      -0.869031     -4.122861      5.713776
  C      -1.492380     -5.524333      5.831000
  C      -1.771877     -5.888806      7.305229
  C      -0.511892     -5.852458      8.184492
  C       0.702258     -6.537336      7.508727
  C       0.275589     -7.373202      6.302090
  C      -0.411743     -6.504846      5.241375
  H      -2.868903      4.039897     -0.667428
  H      -1.437836      3.097470     -1.139739
  H      -2.437201      2.568874      0.229669
  H      -2.905276      1.176822     -1.843037
  H      -3.331256      2.641309     -2.729351
  H      -5.357181      1.453791     -2.000587
  H      -5.251243      3.048068     -1.184666
  H      -4.797451      0.429357      2.100456
  H      -4.796566     -2.287082      0.892605
  H      -5.209761     -1.942406      2.592937
  H      -2.209270     -2.193040      0.214340
  H      -2.362629     -0.557977      0.780185
  H       0.058314     -1.445176      0.804382
  H      -0.430260     -2.519812      2.110808
  H       0.178505     -0.733455      3.482159
  H       0.029405      0.452434      2.179042
  H      -2.313304      0.756415      2.543619
  H      -1.666530      0.602398      4.171027
  H      -2.209344     -1.825033      4.184943
  H      -3.653267     -0.831611      4.004621
  H     -10.342948      0.742241      9.829175
  H      -9.434954      0.122979     11.226142
  H     -11.198072     -0.068394     11.156842
  H     -10.982374     -1.624911      9.195593
  H     -10.081091     -2.245738     10.587214
  H      -7.953881     -1.315535      9.633443
  H      -8.861527     -0.678109      8.238355
  H      -8.548719     -4.765760      7.251643
  H      -6.673146     -5.782867      6.234495
  H      -5.796949     -4.253957      6.335004
  H      -8.173572     -6.311799      4.133750
  H      -9.026584     -5.122697      5.088004
  H      -9.928015     -5.339806      2.727095
  H      -8.433453     -4.629452      2.131896
  H      -9.714813     -2.689405      2.364321
  H     -10.650736     -3.316810      3.719607
  H      -9.072654     -2.656670      5.323547
  H      -8.760396     -1.424302      4.111765
  H      -6.598732     -2.331028      4.753564
  H      -6.957314     -2.883772      3.121740
  H      -3.209328      3.265466      8.165140
  H      -1.854396      3.084955      7.030854
  H      -1.609962      2.776642      8.763627
  H      -3.185845      0.796379      8.630329
  H      -3.422636      1.099861      6.901493
  H      -0.738347      0.376357      8.217153
  H      -0.982790      0.697580      6.481879
  H      -2.405646     -3.299842      6.954253
  H       0.188079     -4.183203      6.005307
  H      -0.889791     -3.822082      4.649671
  H      -2.550427     -5.228668      7.717594
  H      -2.203438     -6.900400      7.330853
  H      -0.264182     -4.809327      8.430829
  H      -0.746495     -6.345842      9.138970
  H       1.241279     -7.162887      8.234178
  H       1.421934     -5.775732      7.167351
  H      -0.408023     -8.175947      6.625992
  H       1.146347     -7.874042      5.852834
  H      -0.860114     -7.147992      4.473660
  H       0.344661     -5.902251      4.713530
  N      -4.189633     -3.047555      5.208152
  N      -4.365619     -2.187204      6.155846
  H      -5.319538     -2.076903      6.562329
  H      -3.581870     -1.599812      6.467210
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.518701394192
  N      -3.082202     -3.451472      2.534338
  C      -2.706751     -4.285139      1.380717
  C      -2.556977     -5.734579      1.787842
  N      -3.690495     -6.152649      2.638677
  C      -4.972028     -6.228253      1.914741
  C      -6.087847     -6.129726      2.927105
  N      -5.841976     -5.009360      3.854697
  Mo     -3.956681     -4.376598      4.067167
  N      -2.724962     -5.623668      5.027579
  C      -3.276995     -6.987043      4.903960
  C      -3.379647     -7.374941      3.425948
  H      -4.270897     -7.045355      5.377934
  H      -2.645702     -7.717528      5.431559
  H      -4.151838     -8.138972      3.261879
  H      -2.427565     -7.788629      3.065946
  H      -7.025856     -5.997160      2.374471
  H      -6.180402     -7.079520      3.486866
  H      -5.024026     -5.372834      1.227736
  H      -5.047050     -7.156364      1.321515
  H      -1.729222     -3.977798      0.980271
  H      -3.429823     -4.165847      0.552435
  H      -1.653247     -5.842032      2.401748
  H      -2.459760     -6.389512      0.903695
  C      -2.447221      3.009676     -0.740026
  C      -3.330258      2.194582     -1.683577
  C      -4.777203      2.085693     -1.227202
  O      -4.884274      1.496567      0.097526
  C      -4.805811      0.135476      0.142089
  O      -4.775464     -0.602923     -0.834783
  N      -4.788245     -0.279406      1.443172
  C      -4.544059     -1.654418      1.809494
  C      -3.084454     -1.974838      2.242141
  C      -2.100249     -1.583518      1.119258
  C      -0.656287     -1.572411      1.619741
  C      -0.446645     -0.428864      2.639643
  C      -1.783945      0.029993      3.241080
  C      -2.703038     -1.161247      3.513685
  C     -10.318318      0.006830     10.474803
  C     -10.153796     -1.350196      9.790785
  C      -8.884743     -1.395006      8.965694
  O      -8.810366     -2.706962      8.335855
  C      -7.734713     -2.915337      7.544853
  O      -6.854203     -2.070008      7.355457
  N      -7.775353     -4.159772      7.004583
  C      -6.780139     -4.682572      6.088770
  C      -7.063419     -4.477222      4.571031
  C      -8.367923     -5.250028      4.237444
  C      -9.115152     -4.701767      3.018707
  C      -9.651777     -3.286320      3.303519
  C      -8.735719     -2.523275      4.281793
  C      -7.282677     -2.994489      4.166692
  C      -2.393328      2.623504      7.941930
  C      -2.737850      1.147407      7.751593
  C      -1.499720      0.333980      7.430833
  O      -1.900493     -1.055499      7.267723
  C      -1.010839     -1.861986      6.587193
  O       0.041022     -1.479312      6.098767
  N      -1.496148     -3.126091      6.528965
  C      -0.862992     -4.122879      5.690463
  C      -1.469023     -5.530482      5.811835
  C      -1.702452     -5.905362      7.292050
  C      -0.419647     -5.852433      8.135106
  C       0.786438     -6.514872      7.424148
  C       0.340126     -7.354472      6.227222
  C      -0.393429     -6.496748      5.190217
  H      -2.830847      4.034407     -0.620627
  H      -1.419592      3.077831     -1.123135
  H      -2.402691      2.551793      0.259001
  H      -2.922607      1.180250     -1.814789
  H      -3.343224      2.656217     -2.684834
  H      -5.372463      1.489025     -1.931324
  H      -5.233662      3.078346     -1.110626
  H      -4.766329      0.441447      2.157336
  H      -4.816631     -2.271404      0.942198
  H      -5.200263     -1.924458      2.648937
  H      -2.238960     -2.203475      0.226307
  H      -2.372350     -0.567872      0.796355
  H       0.040659     -1.469340      0.775718
  H      -0.427083     -2.544300      2.088961
  H       0.219832     -0.762206      3.448796
  H       0.044869      0.426125      2.151792
  H      -2.282367      0.745387      2.567345
  H      -1.606503      0.574715      4.180901
  H      -2.181282     -1.842180      4.199164
  H      -3.613081     -0.832258      4.035457
  H     -10.372473      0.821816      9.737651
  H      -9.476588      0.220612     11.150308
  H     -11.239782      0.034085     11.071274
  H     -11.016103     -1.552534      9.136069
  H     -10.125134     -2.154965     10.541964
  H      -7.988278     -1.249797      9.586984
  H      -8.882350     -0.626350      8.178305
  H      -8.574198     -4.732394      7.256501
  H      -6.692564     -5.765087      6.267865
  H      -5.815590     -4.233882      6.345897
  H      -8.179394     -6.329086      4.164978
  H      -9.036926     -5.131754      5.104772
  H      -9.938169     -5.378447      2.746201
  H      -8.446916     -4.667654      2.143720
  H      -9.740233     -2.732138      2.357017
  H     -10.667561     -3.348651      3.722408
  H      -9.091821     -2.657525      5.312655
  H      -8.781051     -1.442493      4.084109
  H      -6.615458     -2.338300      4.737307
  H      -6.977432     -2.909742      3.112522
  H      -3.293351      3.208795      8.172555
  H      -1.939329      3.047236      7.033979
  H      -1.681766      2.763422      8.769053
  H      -3.214385      0.747290      8.660686
  H      -3.462573      1.029382      6.928261
  H      -0.760011      0.379718      8.245470
  H      -1.015620      0.674661      6.505522
  H      -2.376313     -3.339405      6.982984
  H       0.199949     -4.174920      5.960713
  H      -0.910741     -3.816254      4.629287
  H      -2.479057     -5.258429      7.728490
  H      -2.118963     -6.923291      7.324033
  H      -0.181525     -4.806165      8.377767
  H      -0.619017     -6.351989      9.094374
  H       1.353620     -7.135505      8.132296
  H       1.486433     -5.741116      7.069308
  H      -0.316247     -8.171769      6.570815
  H       1.206159     -7.838796      5.751383
  H      -0.857168     -7.144749      4.436670
  H       0.339497     -5.884512      4.640258
  N      -4.190065     -3.054251      5.217605
  N      -4.367910     -2.160426      6.133661
  H      -5.323778     -2.044742      6.533299
  H      -3.561745     -1.642391      6.509381
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.518939418365
  N      -3.079501     -3.452998      2.548535
  C      -2.712190     -4.286647      1.391266
  C      -2.556883     -5.735791      1.794713
  N      -3.684449     -6.157222      2.650702
  C      -4.969425     -6.238717      1.933230
  C      -6.081303     -6.142794      2.950769
  N      -5.838883     -5.014956      3.871471
  Mo     -3.953012     -4.381710      4.081298
  N      -2.712202     -5.625217      5.036381
  C      -3.257111     -6.991804      4.913736
  C      -3.367860     -7.378651      3.435762
  H      -4.247802     -7.056365      5.392783
  H      -2.617649     -7.717933      5.437619
  H      -4.142617     -8.141388      3.277857
  H      -2.419773     -7.794737      3.067942
  H      -7.022883     -6.019576      2.402429
  H      -6.164830     -7.090646      3.515427
  H      -5.028261     -5.383502      1.246457
  H      -5.043454     -7.167239      1.340530
  H      -1.738843     -3.977539      0.982588
  H      -3.442204     -4.168697      0.568798
  H      -1.648967     -5.841796      2.402500
  H      -2.463484     -6.389054      0.908914
  C      -2.463843      2.999160     -0.715814
  C      -3.367056      2.196747     -1.651064
  C      -4.808493      2.098697     -1.175236
  O      -4.901579      1.506674      0.149082
  C      -4.832288      0.144885      0.189104
  O      -4.820164     -0.590944     -0.790132
  N      -4.794416     -0.273229      1.488622
  C      -4.547770     -1.649662      1.848089
  C      -3.081238     -1.976601      2.253075
  C      -2.116884     -1.590889      1.111104
  C      -0.662989     -1.587784      1.582340
  C      -0.426571     -0.445018      2.596488
  C      -1.748164      0.019884      3.226439
  C      -2.671358     -1.164343      3.515437
  C     -10.327961      0.092775     10.413366
  C     -10.165006     -1.271099      9.743038
  C      -8.891325     -1.329448      8.925756
  O      -8.820450     -2.647277      8.308421
  C      -7.740200     -2.870565      7.527457
  O      -6.851130     -2.033432      7.340611
  N      -7.783015     -4.120567      7.001014
  C      -6.785115     -4.659190      6.096660
  C      -7.063779     -4.475334      4.574626
  C      -8.366014     -5.254389      4.244447
  C      -9.110159     -4.720782      3.016962
  C      -9.649168     -3.301781      3.283966
  C      -8.735924     -2.524814      4.254075
  C      -7.282488     -2.998156      4.150484
  C      -2.487729      2.568429      7.977191
  C      -2.787514      1.082288      7.787727
  C      -1.524218      0.305281      7.477462
  O      -1.886556     -1.095154      7.318701
  C      -0.995142     -1.877522      6.613944
  O       0.043946     -1.475035      6.114295
  N      -1.478615     -3.140656      6.528146
  C      -0.838636     -4.127698      5.684741
  C      -1.442987     -5.535440      5.800301
  C      -1.660199     -5.921558      7.279912
  C      -0.369554     -5.869744      8.110086
  C       0.831145     -6.524786      7.383995
  C       0.374625     -7.358041      6.186250
  C      -0.375468     -6.499441      5.162076
  H      -2.837334      4.026239     -0.584969
  H      -1.441338      3.061240     -1.113409
  H      -2.408538      2.535105      0.279803
  H      -2.970174      1.179545     -1.792790
  H      -3.389782      2.663587     -2.649766
  H      -5.418458      1.509156     -1.872746
  H      -5.254726      3.094880     -1.049511
  H      -4.757112      0.445730      2.204058
  H      -4.838890     -2.264414      0.985189
  H      -5.189498     -1.917843      2.699143
  H      -2.275753     -2.210615      0.221534
  H      -2.388561     -0.573807      0.792579
  H       0.016628     -1.488679      0.723853
  H      -0.429079     -2.560368      2.047875
  H       0.257088     -0.780431      3.390410
  H       0.057665      0.407825      2.097583
  H      -2.254780      0.741072      2.565194
  H      -1.547319      0.559860      4.164019
  H      -2.146247     -1.847697      4.195945
  H      -3.569978     -0.825076      4.050667
  H     -10.373162      0.901128      9.668358
  H      -9.489793      0.308650     11.092622
  H     -11.253325      0.129603     11.003202
  H     -11.024481     -1.475980      9.085371
  H     -10.144033     -2.068923     10.501816
  H      -7.997450     -1.184053      9.550666
  H      -8.880199     -0.568343      8.130992
  H      -8.586150     -4.686392      7.254770
  H      -6.702201     -5.739299      6.292485
  H      -5.819639     -4.211068      6.351299
  H      -8.175410     -6.334159      4.185370
  H      -9.038150     -5.126901      5.107739
  H      -9.931390     -5.401231      2.749153
  H      -8.439242     -4.695875      2.143769
  H      -9.737719     -2.759477      2.330646
  H     -10.665205     -3.360182      3.702765
  H      -9.096619     -2.643175      5.284929
  H      -8.780039     -1.447010      4.040133
  H      -6.616907     -2.335603      4.715763
  H      -6.973272     -2.925759      3.096599
  H      -3.405940      3.127465      8.201337
  H      -2.040859      3.003695      7.071100
  H      -1.786050      2.731444      8.808552
  H      -3.258001      0.670990      8.694727
  H      -3.503598      0.942676      6.960097
  H      -0.791505      0.376505      8.296017
  H      -1.045104      0.654233      6.552331
  H      -2.345439     -3.372154      6.996658
  H       0.223782     -4.177827      5.957263
  H      -0.884205     -3.818167      4.624533
  H      -2.434210     -5.279850      7.729101
  H      -2.074047     -6.940658      7.310006
  H      -0.132232     -4.824437      8.357159
  H      -0.558587     -6.375925      9.068123
  H       1.404780     -7.149625      8.083202
  H       1.527857     -5.747724      7.029574
  H      -0.273077     -8.180377      6.534321
  H       1.236859     -7.836494      5.697866
  H      -0.851729     -7.147866      4.416614
  H       0.348401     -5.886553      4.600942
  N      -4.183215     -3.049048      5.223516
  N      -4.360477     -2.124895      6.110687
  H      -5.316949     -2.007669      6.507708
  H      -3.543078     -1.674891      6.548896
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519058019134
  N      -3.075076     -3.461322      2.547444
  C      -2.714758     -4.298849      1.389807
  C      -2.557070     -5.746512      1.795870
  N      -3.682981     -6.165947      2.654141
  C      -4.969123     -6.253108      1.938891
  C      -6.079828     -6.158814      2.958544
  N      -5.841006     -5.025402      3.874430
  Mo     -3.956471     -4.387067      4.079539
  N      -2.711505     -5.623944      5.037691
  C      -3.251659     -6.993559      4.920432
  C      -3.365980     -7.384660      3.443534
  H      -4.241080     -7.060993      5.401691
  H      -2.607095     -7.714793      5.444200
  H      -4.145158     -8.144471      3.293240
  H      -2.421912     -7.807192      3.072695
  H      -7.023698     -6.042651      2.412894
  H      -6.157297     -7.104638      3.527292
  H      -5.032537     -5.398096      1.252067
  H      -5.040677     -7.181917      1.346497
  H      -1.745026     -3.989615      0.973227
  H      -3.450884     -4.184714      0.572137
  H      -1.647619     -5.850026      2.401797
  H      -2.465011     -6.401840      0.911491
  C      -2.472819      3.000858     -0.700698
  C      -3.391923      2.208742     -1.629155
  C      -4.827569      2.115078     -1.135041
  O      -4.904811      1.516852      0.187416
  C      -4.842318      0.154607      0.220218
  O      -4.852784     -0.576926     -0.762263
  N      -4.787112     -0.269372      1.517249
  C      -4.543440     -1.648379      1.868237
  C      -3.072861     -1.985106      2.249263
  C      -2.126673     -1.609007      1.089080
  C      -0.663247     -1.612936      1.531528
  C      -0.399861     -0.472381      2.541172
  C      -1.705126      0.001902      3.196718
  C      -2.635629     -1.172815      3.502505
  C     -10.372404      0.116391     10.368526
  C     -10.192359     -1.249062      9.705859
  C      -8.915471     -1.298054      8.892973
  O      -8.827616     -2.620084      8.287130
  C      -7.745428     -2.842997      7.507809
  O      -6.864600     -1.999609      7.306307
  N      -7.778723     -4.099976      6.998197
  C      -6.781266     -4.642505      6.095590
  C      -7.066208     -4.480547      4.571495
  C      -8.367921     -5.266708      4.256246
  C      -9.122920     -4.747166      3.029061
  C      -9.661493     -3.325040      3.283187
  C      -8.743287     -2.535440      4.238211
  C      -7.290294     -3.008821      4.130432
  C      -2.463021      2.556607      8.066999
  C      -2.764462      1.070865      7.872156
  C      -1.510941      0.302437      7.505760
  O      -1.869200     -1.100342      7.356007
  C      -1.001738     -1.868547      6.608320
  O       0.022121     -1.455984      6.086138
  N      -1.481113     -3.133902      6.519186
  C      -0.839550     -4.117962      5.672083
  C      -1.437591     -5.528159      5.792195
  C      -1.650995     -5.914969      7.272669
  C      -0.360417     -5.856931      8.102205
  C       0.843850     -6.503963      7.375005
  C       0.389923     -7.340483      6.178173
  C      -0.370571     -6.491199      5.153475
  H      -2.839977      4.028650     -0.558013
  H      -1.455355      3.061158     -1.111293
  H      -2.406508      2.529768      0.290886
  H      -3.001866      1.190494     -1.782023
  H      -3.425140      2.681692     -2.624720
  H      -5.449720      1.531996     -1.827182
  H      -5.267022      3.112806     -0.998307
  H      -4.734104      0.446373      2.234944
  H      -4.850998     -2.258977      1.007967
  H      -5.173856     -1.914715      2.728215
  H      -2.303858     -2.232582      0.205484
  H      -2.396709     -0.591801      0.770015
  H      -0.002527     -1.515755      0.658168
  H      -0.423226     -2.586110      1.992340
  H       0.297491     -0.812997      3.320768
  H       0.081892      0.377260      2.034430
  H      -2.216987      0.729094      2.546296
  H      -1.481119      0.537208      4.131669
  H      -2.112195     -1.857727      4.183184
  H      -3.523356     -0.817196      4.045666
  H     -10.422902      0.920456      9.619257
  H      -9.539021      0.343881     11.049850
  H     -11.300455      0.146220     10.954457
  H     -11.047512     -1.467150      9.046862
  H     -10.164525     -2.042469     10.469043
  H      -8.025257     -1.138161      9.519734
  H      -8.911375     -0.543114      8.092289
  H      -8.574759     -4.670018      7.264696
  H      -6.692271     -5.719696      6.304941
  H      -5.817334     -4.187435      6.341903
  H      -8.174415     -6.346493      4.205840
  H      -9.034341     -5.133143      5.123096
  H      -9.945555     -5.431477      2.776292
  H      -8.459971     -4.732106      2.149650
  H      -9.756616     -2.794229      2.324113
  H     -10.674755     -3.378869      3.709205
  H      -9.099068     -2.640643      5.272172
  H      -8.790014     -1.460496      4.010665
  H      -6.620937     -2.339957      4.684107
  H      -6.988442     -2.947389      3.073797
  H      -3.373946      3.109559      8.332417
  H      -2.052593      3.004046      7.149625
  H      -1.731170      2.713550      8.873116
  H      -3.197489      0.648284      8.792425
  H      -3.513052      0.940985      7.072878
  H      -0.745422      0.377787      8.292982
  H      -1.072882      0.657039      6.561893
  H      -2.329211     -3.379196      7.016869
  H       0.224277     -4.163766      5.940285
  H      -0.888913     -3.811806      4.610911
  H      -2.426538     -5.275476      7.722510
  H      -2.062469     -6.934703      7.303825
  H      -0.130207     -4.810763      8.351981
  H      -0.545927     -6.367064      9.058952
  H       1.420176     -7.126762      8.073844
  H       1.537637     -5.723491      7.022407
  H      -0.249405     -8.167058      6.531929
  H       1.253800     -7.813605      5.687667
  H      -0.850577     -7.148133      4.417596
  H       0.346700     -5.880589      4.581641
  N      -4.187420     -3.045619      5.208909
  N      -4.364833     -2.099502      6.076212
  H      -5.318328     -1.991198      6.483978
  H      -3.546463     -1.684138      6.545900
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519124014136
  N      -3.071687     -3.465008      2.548924
  C      -2.711748     -4.303649      1.391716
  C      -2.551288     -5.750777      1.799312
  N      -3.675759     -6.170779      2.658587
  C      -4.962064     -6.259277      1.944026
  C      -6.072825     -6.165692      2.963565
  N      -5.834248     -5.033223      3.880347
  Mo     -3.949909     -4.391252      4.083117
  N      -2.703750     -5.628977      5.042481
  C      -3.243654     -6.998558      4.924478
  C      -3.357566     -7.389241      3.447936
  H      -4.233708     -7.066716      5.404822
  H      -2.600301     -7.720717      5.447852
  H      -4.136890     -8.149250      3.299008
  H      -2.413514     -7.811283      3.076636
  H      -7.016860     -6.048539      2.418052
  H      -6.151139     -7.111935      3.531349
  H      -5.026922     -5.404127      1.257379
  H      -5.032654     -7.187863      1.351274
  H      -1.743549     -3.993213      0.972800
  H      -3.450209     -4.192304      0.575765
  H      -1.640735     -5.852583      2.404044
  H      -2.459144     -6.406390      0.915104
  C      -2.516834      3.016461     -0.669237
  C      -3.429695      2.224845     -1.604251
  C      -4.864788      2.116861     -1.111177
  O      -4.937281      1.509929      0.207562
  C      -4.862803      0.148166      0.232350
  O      -4.869485     -0.577785     -0.754322
  N      -4.802751     -0.282553      1.526967
  C      -4.549593     -1.661455      1.870709
  C      -3.076937     -1.988978      2.249828
  C      -2.134150     -1.605992      1.088849
  C      -0.670618     -1.597155      1.531653
  C      -0.416943     -0.451779      2.538767
  C      -1.726164      0.009602      3.196543
  C      -2.644392     -1.174767      3.503764
  C     -10.346615      0.171134     10.314693
  C     -10.181520     -1.201514      9.663055
  C      -8.897232     -1.276181      8.863666
  O      -8.822978     -2.603167      8.269329
  C      -7.736503     -2.844426      7.503231
  O      -6.845927     -2.011166      7.303428
  N      -7.781825     -4.101018      6.994709
  C      -6.786443     -4.654537      6.097087
  C      -7.060658     -4.485666      4.572082
  C      -8.363039     -5.266224      4.247569
  C      -9.109343     -4.739984      3.018262
  C      -9.644272     -3.317071      3.273563
  C      -8.728681     -2.533173      4.236045
  C      -7.276999     -3.011423      4.135573
  C      -2.470095      2.542232      8.065750
  C      -2.768672      1.056591      7.863882
  C      -1.510470      0.288003      7.514052
  O      -1.866906     -1.114657      7.360713
  C      -0.995636     -1.878475      6.613563
  O       0.027180     -1.461197      6.093604
  N      -1.468922     -3.145895      6.522832
  C      -0.825261     -4.129822      5.678406
  C      -1.427829     -5.537964      5.795765
  C      -1.643110     -5.927780      7.275758
  C      -0.353178     -5.873775      8.107242
  C       0.850208     -6.522693      7.379613
  C       0.395199     -7.354243      6.179683
  C      -0.362893     -6.501093      5.155620
  H      -2.892033      4.040130     -0.518016
  H      -1.499835      3.088128     -1.079147
  H      -2.446997      2.537521      0.318335
  H      -3.032133      1.210651     -1.764538
  H      -3.465840      2.704845     -2.596332
  H      -5.482417      1.533281     -1.806959
  H      -5.311919      3.110285     -0.968275
  H      -4.753197      0.429931      2.248165
  H      -4.852608     -2.270218      1.007514
  H      -5.177758     -1.936639      2.729543
  H      -2.305448     -2.231895      0.205601
  H      -2.411839     -0.591481      0.768269
  H      -0.010320     -1.497029      0.658315
  H      -0.423662     -2.566877      1.995990
  H       0.285339     -0.783234      3.317469
  H       0.055202      0.401730      2.029451
  H      -2.246056      0.731102      2.546277
  H      -1.506500      0.546449      4.131783
  H      -2.112791     -1.855385      4.182453
  H      -3.533617     -0.827560      4.049719
  H     -10.376199      0.970931      9.559781
  H      -9.517008      0.389774     11.003499
  H     -11.280321      0.219515     10.890320
  H     -11.032971     -1.410757      8.996510
  H     -10.173738     -1.990101     10.431715
  H      -8.011375     -1.124462      9.498697
  H      -8.874231     -0.528028      8.056801
  H      -8.586895     -4.660873      7.255809
  H      -6.711720     -5.733278      6.304251
  H      -5.818784     -4.212964      6.350391
  H      -8.172487     -6.346295      4.193210
  H      -9.033591     -5.134242      5.111698
  H      -9.933295     -5.420501      2.759470
  H      -8.441662     -4.725158      2.142357
  H      -9.732350     -2.783395      2.315502
  H     -10.659843     -3.369079      3.694296
  H      -9.091349     -2.638768      5.267814
  H      -8.770021     -1.457764      4.009920
  H      -6.609638     -2.346645      4.696687
  H      -6.968191     -2.945699      3.081154
  H      -3.384929      3.094459      8.318754
  H      -2.046551      2.991511      7.155299
  H      -1.749944      2.697208      8.882692
  H      -3.214471      0.632134      8.777357
  H      -3.506255      0.928109      7.054603
  H      -0.754114      0.364931      8.310139
  H      -1.060292      0.641729      6.575601
  H      -2.312528     -3.396148      7.024900
  H       0.237760     -4.178303      5.951246
  H      -0.867549     -3.822689      4.617408
  H      -2.418196     -5.288605      7.726890
  H      -2.056335     -6.946465      7.305035
  H      -0.121348     -4.828555      8.359620
  H      -0.540988     -6.385513      9.062688
  H       1.423302     -7.149613      8.077370
  H       1.546970     -5.743545      7.030159
  H      -0.247302     -8.179553      6.530467
  H       1.258291     -7.827852      5.688323
  H      -0.844141     -7.157446      4.420110
  H       0.354983     -5.891346      4.583725
  N      -4.181341     -3.046728      5.210736
  N      -4.359002     -2.093641      6.071670
  H      -5.310798     -1.992564      6.488657
  H      -3.542387     -1.702756      6.564089
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519183861326
  N      -3.073595     -3.464047      2.532020
  C      -2.711696     -4.306734      1.378885
  C      -2.553292     -5.752436      1.793379
  N      -3.679884     -6.167706      2.652010
  C      -4.965087     -6.256091      1.935722
  C      -6.077331     -6.159542      2.953288
  N      -5.838097     -5.027061      3.869285
  Mo     -3.954899     -4.382046      4.069981
  N      -2.713198     -5.620347      5.036074
  C      -3.254682     -6.989329      4.921043
  C      -3.364686     -7.384066      3.445688
  H      -4.246108     -7.055618      5.399258
  H      -2.614602     -7.711942      5.447551
  H      -4.144008     -8.144236      3.297476
  H      -2.419334     -7.806877      3.078701
  H      -7.020487     -6.040704      2.406433
  H      -6.158755     -7.105016      3.521926
  H      -5.028319     -5.402252      1.247278
  H      -5.035900     -7.185698      1.344583
  H      -1.742460     -3.998065      0.960897
  H      -3.448838     -4.198121      0.561418
  H      -1.644010     -5.852594      2.400458
  H      -2.459542     -6.411589      0.911916
  C      -2.474410      3.012278     -0.662829
  C      -3.386659      2.231027     -1.607151
  C      -4.825956      2.132091     -1.124311
  O      -4.912195      1.521604      0.191959
  C      -4.847624      0.159299      0.213060
  O      -4.848022     -0.563494     -0.775954
  N      -4.789770     -0.275056      1.506620
  C      -4.542305     -1.655529      1.847806
  C      -3.072111     -1.988773      2.230295
  C      -2.125630     -1.614877      1.069703
  C      -0.662885     -1.611008      1.516197
  C      -0.405859     -0.462330      2.519185
  C      -1.714636      0.007388      3.172250
  C      -2.637752     -1.172504      3.482582
  C     -10.322347      0.125095     10.377796
  C     -10.155976     -1.240604      9.711958
  C      -8.880493     -1.299421      8.896944
  O      -8.802447     -2.621317      8.292517
  C      -7.724101     -2.849672      7.511698
  O      -6.840291     -2.010013      7.308242
  N      -7.764780     -4.104897      6.999161
  C      -6.773363     -4.649254      6.092080
  C      -7.061342     -4.483617      4.569352
  C      -8.361623     -5.272558      4.258007
  C      -9.119656     -4.755980      3.032180
  C      -9.660703     -3.335419      3.284880
  C      -8.744667     -2.543604      4.240558
  C      -7.290389     -3.011508      4.132120
  C      -2.491611      2.555406      8.057065
  C      -2.793666      1.072115      7.843548
  C      -1.534989      0.299660      7.503657
  O      -1.895016     -1.101023      7.344007
  C      -1.013996     -1.866940      6.610938
  O       0.013066     -1.450042      6.098662
  N      -1.485713     -3.134465      6.518694
  C      -0.837705     -4.122198      5.683483
  C      -1.443063     -5.528873      5.799998
  C      -1.668684     -5.914773      7.279583
  C      -0.384025     -5.859227      8.120079
  C       0.824303     -6.508992      7.400911
  C       0.377822     -7.342921      6.199578
  C      -0.373724     -6.491921      5.168267
  H      -2.843089      4.038096     -0.510130
  H      -1.454098      3.078001     -1.065410
  H      -2.415063      2.528885      0.323244
  H      -2.995826      1.214326     -1.768251
  H      -3.411979      2.714547     -2.597834
  H      -5.443142      1.555204     -1.826044
  H      -5.266725      3.128340     -0.981353
  H      -4.738700      0.435777      2.229351
  H      -4.845028     -2.261772      0.982729
  H      -5.173337     -1.930445      2.704523
  H      -2.297551     -2.244153      0.188701
  H      -2.397894     -0.600665      0.743825
  H       0.000346     -1.518510      0.644283
  H      -0.422698     -2.579463      1.986526
  H       0.292788     -0.793603      3.301226
  H       0.071730      0.386681      2.007427
  H      -2.230499      0.727211      2.517036
  H      -1.495582      0.547118      4.106082
  H      -2.109652     -1.852627      4.164113
  H      -3.525886     -0.818947      4.025717
  H     -10.365735      0.931535      9.630664
  H      -9.486369      0.342918     11.059116
  H     -11.249757      0.162130     10.964377
  H     -11.013513     -1.449725      9.053251
  H     -10.133790     -2.035972     10.473351
  H      -7.989020     -1.144257      9.523229
  H      -8.874356     -0.545059      8.095660
  H      -8.562576     -4.671832      7.267300
  H      -6.687418     -5.727477      6.297544
  H      -5.806931     -4.199689      6.336947
  H      -8.165055     -6.351508      4.205225
  H      -9.026611     -5.141935      5.126729
  H      -9.941949     -5.442286      2.783141
  H      -8.458491     -4.741997      2.151226
  H      -9.755384     -2.805675      2.325310
  H     -10.674027     -3.391453      3.710490
  H      -9.099850     -2.649785      5.275000
  H      -8.794989     -1.469077      4.012269
  H      -6.625627     -2.340435      4.688529
  H      -6.988482     -2.944712      3.075731
  H      -3.407477      3.109688      8.301517
  H      -2.055291      3.007983      7.154346
  H      -1.780700      2.702424      8.883506
  H      -3.251185      0.643910      8.749709
  H      -3.522860      0.950048      7.025766
  H      -0.784563      0.373023      8.305983
  H      -1.074931      0.653954      6.570510
  H      -2.328550     -3.383934      7.021758
  H       0.223674     -4.171382      5.963856
  H      -0.871049     -3.817804      4.621419
  H      -2.446924     -5.274700      7.724086
  H      -2.081986     -6.933226      7.309234
  H      -0.154235     -4.813604      8.372869
  H      -0.578215     -6.369962      9.074735
  H       1.393784     -7.134012      8.103265
  H       1.522015     -5.729922      7.053460
  H      -0.268024     -8.167176      6.546338
  H       1.244579     -7.816583      5.714773
  H      -0.849238     -7.151317      4.431721
  H       0.346415     -5.882684      4.598847
  N      -4.189328     -3.034136      5.193509
  N      -4.369351     -2.080714      6.052357
  H      -5.318126     -1.986661      6.478165
  H      -3.555057     -1.688395      6.545167
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519227527204
  N      -3.068284     -3.470446      2.520733
  C      -2.704462     -4.318172      1.372112
  C      -2.549558     -5.762170      1.794388
  N      -3.680269     -6.171482      2.651045
  C      -4.963234     -6.259513      1.930533
  C      -6.078911     -6.158809      2.943725
  N      -5.839121     -5.027337      3.860356
  Mo     -3.956762     -4.379960      4.059476
  N      -2.721939     -5.616791      5.036995
  C      -3.265573     -6.984822      4.924965
  C      -3.370086     -7.385411      3.450686
  H      -4.259100     -7.047202      5.399276
  H      -2.629376     -7.707474      5.456497
  H      -4.149783     -8.145111      3.302242
  H      -2.423552     -7.810341      3.089378
  H      -7.019639     -6.036630      2.393190
  H      -6.166063     -7.103486      3.512773
  H      -5.022891     -5.407145      1.240016
  H      -5.033357     -7.190266      1.341112
  H      -1.733926     -4.012192      0.955236
  H      -3.439688     -4.212403      0.552606
  H      -1.642842     -5.860944      2.405475
  H      -2.453509     -6.425649      0.916412
  C      -2.478024      3.018109     -0.670076
  C      -3.398315      2.241523     -1.610508
  C      -4.833813      2.141430     -1.116707
  O      -4.909976      1.525913      0.197814
  C      -4.844259      0.163596      0.213156
  O      -4.854483     -0.555559     -0.778405
  N      -4.779751     -0.275710      1.504741
  C      -4.535134     -1.658082      1.840144
  C      -3.064294     -1.995723      2.217383
  C      -2.121585     -1.626442      1.052664
  C      -0.656657     -1.625330      1.492601
  C      -0.392133     -0.477349      2.494545
  C      -1.696873     -0.002916      3.151916
  C      -2.622569     -1.179448      3.467155
  C     -10.304540      0.089736     10.419820
  C     -10.147770     -1.266916      9.733397
  C      -8.870331     -1.323790      8.921179
  O      -8.799219     -2.638332      8.299404
  C      -7.722053     -2.862884      7.515796
  O      -6.833650     -2.025916      7.322306
  N      -7.767664     -4.113656      6.991924
  C      -6.776726     -4.656434      6.083371
  C      -7.062013     -4.484068      4.560618
  C      -8.362839     -5.269608      4.242707
  C      -9.113652     -4.750420      3.013697
  C      -9.651356     -3.328132      3.263349
  C      -8.741314     -2.541530      4.228827
  C      -7.286626     -3.009708      4.128436
  C      -2.470120      2.570714      8.075491
  C      -2.784150      1.091321      7.853090
  C      -1.533999      0.313758      7.494222
  O      -1.902296     -1.084673      7.333989
  C      -1.022977     -1.856093      6.605211
  O       0.006852     -1.445144      6.092874
  N      -1.499436     -3.122031      6.515865
  C      -0.851678     -4.115853      5.688482
  C      -1.457708     -5.522282      5.810044
  C      -1.691969     -5.898848      7.290482
  C      -0.411940     -5.837919      8.137974
  C       0.801783     -6.487666      7.427972
  C       0.363544     -7.330671      6.230123
  C      -0.385391     -6.488643      5.189273
  H      -2.844938      4.043393     -0.509777
  H      -1.460967      3.085171     -1.080590
  H      -2.410979      2.530223      0.313307
  H      -3.009579      1.225196     -1.779076
  H      -3.431011      2.729134     -2.598940
  H      -5.456808      1.567491     -1.815704
  H      -5.272996      3.137309     -0.966438
  H      -4.723436      0.432429      2.229706
  H      -4.841284     -2.260503      0.973664
  H      -5.164814     -1.934857      2.697655
  H      -2.298126     -2.257593      0.173945
  H      -2.392960     -0.612453      0.725239
  H       0.002209     -1.533914      0.617299
  H      -0.415975     -2.594196      1.961803
  H       0.308434     -0.811063      3.274166
  H       0.086906      0.369859      1.981175
  H      -2.213332      0.717025      2.497322
  H      -1.473115      0.537121      4.084414
  H      -2.094359     -1.860252      4.147726
  H      -3.507266     -0.821479      4.012904
  H     -10.338576      0.908024      9.685186
  H      -9.468894      0.289656     11.106982
  H     -11.233513      0.125743     11.003997
  H     -11.005055     -1.458698      9.069096
  H     -10.134391     -2.074025     10.482543
  H      -7.979947     -1.182726      9.552311
  H      -8.856804     -0.558676      8.130415
  H      -8.567082     -4.680032      7.256314
  H      -6.693380     -5.735709      6.284299
  H      -5.808987     -4.209924      6.330973
  H      -8.168372     -6.348897      4.188890
  H      -9.031398     -5.138982      5.108549
  H      -9.937171     -5.434224      2.761571
  H      -8.448515     -4.739480      2.135721
  H      -9.734300     -2.796397      2.303750
  H     -10.669029     -3.380556      3.678884
  H      -9.103645     -2.651949      5.260346
  H      -8.789347     -1.465950      4.004909
  H      -6.625885     -2.341848      4.692970
  H      -6.976943     -2.937648      3.074439
  H      -3.380218      3.129074      8.331957
  H      -2.038629      3.027431      7.172534
  H      -1.751074      2.706460      8.896809
  H      -3.234924      0.658623      8.760557
  H      -3.522900      0.980637      7.042130
  H      -0.772939      0.380765      8.287192
  H      -1.083661      0.669599      6.557067
  H      -2.340915     -3.366923      7.023273
  H       0.209266     -4.164656      5.970345
  H      -0.883503     -3.816845      4.624779
  H      -2.472766     -5.255682      7.725986
  H      -2.105674     -6.917198      7.323544
  H      -0.185574     -4.790921      8.388089
  H      -0.610153     -6.345682      9.093334
  H       1.370298     -7.106619      8.136487
  H       1.498276     -5.708295      7.078863
  H      -0.282118     -8.154164      6.578943
  H       1.233957     -7.804882      5.752445
  H      -0.856564     -7.155331      4.456338
  H       0.335739     -5.883081      4.617274
  N      -4.195954     -3.029517      5.177426
  N      -4.379256     -2.074385      6.034362
  H      -5.323147     -1.993955      6.473511
  H      -3.565149     -1.671194      6.517624
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519268549891
  N      -3.063906     -3.480426      2.504382
  C      -2.699604     -4.335806      1.361884
  C      -2.547973     -5.777181      1.795230
  N      -3.680949     -6.178755      2.653149
  C      -4.963286     -6.267625      1.931672
  C      -6.079623     -6.160547      2.943302
  N      -5.836947     -5.027039      3.856215
  Mo     -3.955148     -4.377368      4.048390
  N      -2.726979     -5.612958      5.037573
  C      -3.273980     -6.979498      4.932132
  C      -3.374748     -7.388822      3.459941
  H      -4.268892     -7.036229      5.404147
  H      -2.641807     -7.702123      5.469225
  H      -4.154471     -8.148776      3.313145
  H      -2.427044     -7.815651      3.104087
  H      -7.018976     -6.037119      2.390896
  H      -6.170714     -7.102871      3.515583
  H      -5.020999     -5.418410      1.237236
  H      -5.034446     -7.201004      1.346463
  H      -1.727991     -4.034099      0.944489
  H      -3.433651     -4.234477      0.540799
  H      -1.642794     -5.873107      2.409010
  H      -2.451069     -6.447029      0.922138
  C      -2.463293      3.021694     -0.658179
  C      -3.395428      2.260789     -1.599880
  C      -4.827755      2.163868     -1.096305
  O      -4.897677      1.537822      0.213485
  C      -4.834036      0.175210      0.217246
  O      -4.856744     -0.535959     -0.779800
  N      -4.763653     -0.274449      1.504856
  C      -4.525206     -1.660516      1.829309
  C      -3.054081     -2.006503      2.198920
  C      -2.116605     -1.642962      1.028493
  C      -0.649146     -1.643125      1.460585
  C      -0.376645     -0.492609      2.457365
  C      -1.676180     -0.016691      3.123599
  C      -2.601126     -1.191982      3.445843
  C     -10.310984      0.063410     10.440157
  C     -10.147865     -1.289645      9.748201
  C      -8.872956     -1.334829      8.930970
  O      -8.793043     -2.648001      8.306732
  C      -7.716548     -2.863813      7.519532
  O      -6.835933     -2.019643      7.321428
  N      -7.756338     -4.114038      6.993013
  C      -6.764905     -4.650193      6.081522
  C      -7.056183     -4.479410      4.559801
  C      -8.360869     -5.262019      4.248546
  C      -9.117322     -4.741999      3.023150
  C      -9.648883     -3.317507      3.273173
  C      -8.732976     -2.534251      4.235452
  C      -7.279399     -3.004733      4.128159
  C      -2.495322      2.569631      8.088340
  C      -2.803532      1.090819      7.855981
  C      -1.551862      0.321704      7.485041
  O      -1.914877     -1.077695      7.322682
  C      -1.037470     -1.845762      6.588003
  O      -0.010999     -1.432889      6.070265
  N      -1.509767     -3.113395      6.505794
  C      -0.858245     -4.111995      5.687929
  C      -1.466134     -5.517409      5.814570
  C      -1.702936     -5.886286      7.296168
  C      -0.423861     -5.820135      8.145020
  C       0.791215     -6.471668      7.439289
  C       0.355267     -7.322770      6.246642
  C      -0.394631     -6.488387      5.199836
  H      -2.823538      4.046871     -0.482794
  H      -1.449380      3.088385     -1.076457
  H      -2.390536      2.521948      0.318850
  H      -3.014176      1.244022     -1.782393
  H      -3.432520      2.759054     -2.582805
  H      -5.458847      1.599102     -1.795532
  H      -5.260723      3.160653     -0.934419
  H      -4.699500      0.427988      2.234672
  H      -4.836618     -2.255383      0.959557
  H      -5.153628     -1.940697      2.686950
  H      -2.298478     -2.276937      0.152936
  H      -2.388156     -0.629761      0.698541
  H       0.005278     -1.555884      0.581578
  H      -0.407838     -2.610871      1.931843
  H       0.330652     -0.824240      3.232025
  H       0.097965      0.353229      1.937641
  H      -2.196955      0.702181      2.471327
  H      -1.446291      0.523899      4.054144
  H      -2.068447     -1.874474      4.121355
  H      -3.480218     -0.832679      3.999585
  H     -10.352712      0.884202      9.708694
  H      -9.474424      0.266221     11.125331
  H     -11.238292      0.091417     11.027422
  H     -11.006299     -1.484707      9.086331
  H     -10.126270     -2.099385     10.494307
  H      -7.981819     -1.186939      9.559413
  H      -8.869053     -0.567887      8.142077
  H      -8.550917     -4.685967      7.259990
  H      -6.674106     -5.729060      6.281534
  H      -5.798616     -4.197139      6.325491
  H      -8.169260     -6.341796      4.193908
  H      -9.024677     -5.129780      5.117622
  H      -9.944757     -5.423605      2.777758
  H      -8.457812     -4.735466      2.141081
  H      -9.731604     -2.785758      2.313526
  H     -10.665771     -3.365394      3.691078
  H      -9.090286     -2.645413      5.268730
  H      -8.780053     -1.458251      4.013116
  H      -6.616282     -2.337807      4.690545
  H      -6.973248     -2.932244      3.073064
  H      -3.407465      3.121903      8.350650
  H      -2.068071      3.034777      7.187654
  H      -1.774824      2.702347      8.908821
  H      -3.248006      0.648808      8.762080
  H      -3.545395      0.981570      7.047422
  H      -0.784951      0.389395      8.272423
  H      -1.110077      0.683264      6.546087
  H      -2.337329     -3.363262      7.033354
  H       0.201969     -4.160975      5.972485
  H      -0.886991     -3.817607      4.622803
  H      -2.485803     -5.242277      7.726972
  H      -2.115421     -6.905261      7.333689
  H      -0.198542     -4.771793      8.390378
  H      -0.622567     -6.323589      9.102487
  H       1.360914     -7.085206      8.151574
  H       1.485832     -5.692867      7.085275
  H      -0.290250     -8.144743      6.599048
  H       1.226897     -7.798345      5.772566
  H      -0.865607     -7.161733      4.472721
  H       0.325516     -5.887064      4.622207
  N      -4.197796     -3.019770      5.157050
  N      -4.382989     -2.053915      6.000451
  H      -5.322535     -1.988423      6.450461
  H      -3.569603     -1.668073      6.500091
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519309229953
  N      -3.062669     -3.483352      2.492689
  C      -2.695218     -4.343386      1.354801
  C      -2.546969     -5.782770      1.795157
  N      -3.684273     -6.179567      2.650231
  C      -4.963944     -6.268758      1.924078
  C      -6.082649     -6.160934      2.932429
  N      -5.840721     -5.028235      3.846139
  Mo     -3.960637     -4.373146      4.036528
  N      -2.739457     -5.606536      5.037474
  C      -3.289447     -6.972083      4.934126
  C      -3.383021     -7.387286      3.462591
  H      -4.286968     -7.024427      5.400987
  H      -2.661734     -7.694563      5.476948
  H      -4.161922     -8.147609      3.313543
  H      -2.433353     -7.815168      3.113398
  H      -7.020408     -6.036474      2.377304
  H      -6.175931     -7.103001      3.504535
  H      -5.019216     -5.420219      1.228736
  H      -5.033325     -7.202823      1.339758
  H      -1.722064     -4.044344      0.939059
  H      -3.426540     -4.244949      0.530970
  H      -1.644986     -5.876911      2.413853
  H      -2.446912     -6.456692      0.925571
  C      -2.430819      3.015361     -0.636075
  C      -3.370590      2.272553     -1.584636
  C      -4.803976      2.185809     -1.082233
  O      -4.880719      1.551523      0.223116
  C      -4.825836      0.188400      0.217795
  O      -4.851488     -0.515914     -0.783980
  N      -4.754243     -0.269723      1.502251
  C      -4.520820     -1.658470      1.818339
  C      -3.050103     -2.009826      2.185578
  C      -2.115696     -1.649675      1.011631
  C      -0.646631     -1.645535      1.437775
  C      -0.372242     -0.492300      2.430492
  C      -1.669238     -0.019264      3.103013
  C      -2.591098     -1.195664      3.430334
  C     -10.281177      0.036889     10.465148
  C     -10.130108     -1.313555      9.765489
  C      -8.856391     -1.364386      8.946842
  O      -8.786136     -2.674958      8.316215
  C      -7.711323     -2.889255      7.526661
  O      -6.828939     -2.046288      7.333172
  N      -7.754827     -4.135130      6.990582
  C      -6.764525     -4.665382      6.074841
  C      -7.060891     -4.488499      4.554453
  C      -8.362301     -5.276865      4.243214
  C      -9.126232     -4.755629      3.022763
  C      -9.663481     -3.334210      3.279684
  C      -8.750279     -2.552445      4.244990
  C      -7.293956     -3.013153      4.130136
  C      -2.479057      2.595991      8.071565
  C      -2.796683      1.117909      7.848335
  C      -1.552392      0.341784      7.467075
  O      -1.920311     -1.058256      7.318555
  C      -1.048677     -1.833783      6.584481
  O      -0.026734     -1.425270      6.054625
  N      -1.526454     -3.100283      6.507213
  C      -0.874185     -4.103211      5.694352
  C      -1.483486     -5.508992      5.820979
  C      -1.728133     -5.874732      7.301785
  C      -0.454533     -5.802357      8.158111
  C       0.767156     -6.449511      7.460416
  C       0.341223     -7.307582      6.269365
  C      -0.407825     -6.481307      5.215279
  H      -2.781181      4.042180     -0.450514
  H      -1.416543      3.076440     -1.054326
  H      -2.362278      2.505519      0.336040
  H      -2.999767      1.253651     -1.776439
  H      -3.402335      2.780030     -2.563035
  H      -5.440130      1.632110     -1.785769
  H      -5.227507      3.185521     -0.913584
  H      -4.685583      0.427824      2.236337
  H      -4.833432     -2.247400      0.944995
  H      -5.150545     -1.941731      2.674036
  H      -2.298684     -2.288318      0.139686
  H      -2.390184     -0.638527      0.677587
  H       0.003574     -1.558559      0.555588
  H      -0.400461     -2.611790      1.909634
  H       0.341217     -0.820139      3.200959
  H       0.096306      0.354103      1.906203
  H      -2.195127      0.697591      2.452509
  H      -1.436132      0.522425      4.031983
  H      -2.054585     -1.878606      4.102623
  H      -3.467104     -0.836782      3.989267
  H     -10.316442      0.862095      9.738298
  H      -9.442459      0.228763     11.150813
  H     -11.207841      0.069626     11.053166
  H     -10.990889     -1.497643      9.103530
  H     -10.114538     -2.127620     10.507013
  H      -7.963462     -1.225651      9.574841
  H      -8.846500     -0.594416      8.160798
  H      -8.548400     -4.708907      7.256553
  H      -6.670388     -5.744897      6.269906
  H      -5.798868     -4.210379      6.317694
  H      -8.164905     -6.355345      4.182856
  H      -9.023787     -5.152466      5.115152
  H      -9.951508     -5.440397      2.779076
  H      -8.470850     -4.743724      2.137755
  H      -9.748067     -2.797764      2.322780
  H     -10.680271     -3.387462      3.697111
  H      -9.103236     -2.673822      5.278682
  H      -8.804996     -1.475078      4.031077
  H      -6.633913     -2.344867      4.693718
  H      -6.990996     -2.933223      3.074726
  H      -3.386228      3.153925      8.339169
  H      -2.057303      3.055247      7.165240
  H      -1.750882      2.728785      8.885197
  H      -3.233384      0.681353      8.760706
  H      -3.547589      1.009017      7.048254
  H      -0.775952      0.411904      8.244725
  H      -1.120769      0.695976      6.520292
  H      -2.342208     -3.351527      7.054241
  H       0.185162     -4.154994      5.981495
  H      -0.900104     -3.810022      4.628895
  H      -2.516422     -5.232741      7.725879
  H      -2.137392     -6.895229      7.338689
  H      -0.234439     -4.752830      8.403123
  H      -0.656623     -6.305230      9.115162
  H       1.337003     -7.057306      8.177517
  H       1.459043     -5.668133      7.106568
  H      -0.301945     -8.131507      6.621671
  H       1.217580     -7.780855      5.801723
  H      -0.873487     -7.160524      4.490418
  H       0.312648     -5.881202      4.636684
  N      -4.211037     -3.012684      5.138239
  N      -4.401779     -2.038342      5.974269
  H      -5.337274     -1.990527      6.435885
  H      -3.589541     -1.662926      6.484391
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519342136458
  N      -3.057410     -3.479281      2.488923
  C      -2.687553     -4.340121      1.352688
  C      -2.542356     -5.779184      1.794212
  N      -3.682393     -6.173588      2.646715
  C      -4.960589     -6.259172      1.918127
  C      -6.080606     -6.150443      2.924793
  N      -5.836431     -5.021375      3.842305
  Mo     -3.956652     -4.366044      4.033473
  N      -2.740013     -5.602673      5.035416
  C      -3.294001     -6.966753      4.931884
  C      -3.384849     -7.381558      3.460026
  H      -4.292411     -7.016722      5.397261
  H      -2.668883     -7.690446      5.475790
  H      -4.163413     -8.141628      3.307943
  H      -2.434147     -7.809771      3.114000
  H      -7.017299     -6.021432      2.368656
  H      -6.177206     -7.093856      3.494002
  H      -5.012361     -5.409623      1.223786
  H      -5.031316     -7.192383      1.332571
  H      -1.712844     -4.042405      0.939263
  H      -3.416314     -4.241318      0.526619
  H      -1.642332     -5.873749      2.415838
  H      -2.441012     -6.454169      0.925640
  C      -2.423591      3.005172     -0.642808
  C      -3.364487      2.266533     -1.593455
  C      -4.798863      2.183738     -1.093269
  O      -4.879648      1.550384      0.212298
  C      -4.825896      0.187114      0.208008
  O      -4.850146     -0.517799     -0.793370
  N      -4.754033     -0.269953      1.492778
  C      -4.518389     -1.657972      1.810101
  C      -3.046826     -2.006804      2.177762
  C      -2.114301     -1.650273      1.000814
  C      -0.644870     -1.639997      1.424331
  C      -0.372270     -0.481074      2.410632
  C      -1.669154     -0.009970      3.084494
  C      -2.586093     -1.188325      3.418650
  C     -10.271625      0.001038     10.502452
  C     -10.121763     -1.344594      9.793378
  C      -8.853297     -1.386759      8.966335
  O      -8.783789     -2.693049      8.326622
  C      -7.711885     -2.900918      7.530976
  O      -6.828654     -2.057631      7.342404
  N      -7.755105     -4.143751      6.988279
  C      -6.762583     -4.668358      6.071840
  C      -7.057160     -4.484035      4.551872
  C      -8.359107     -5.269685      4.235221
  C      -9.122109     -4.741418      3.017061
  C      -9.657710     -3.320296      3.281167
  C      -8.744659     -2.545809      4.252000
  C      -7.288525     -3.006875      4.133484
  C      -2.481857      2.600715      8.057968
  C      -2.797456      1.121389      7.840281
  C      -1.554200      0.347052      7.452085
  O      -1.922816     -1.052801      7.306273
  C      -1.050874     -1.831025      6.575293
  O      -0.027523     -1.424853      6.046837
  N      -1.529597     -3.097579      6.503324
  C      -0.871298     -4.106573      5.702504
  C      -1.489948     -5.508027      5.828299
  C      -1.748323     -5.868663      7.307915
  C      -0.481813     -5.799080      8.174736
  C       0.742826     -6.453054      7.488976
  C       0.323150     -7.313784      6.297531
  C      -0.413763     -6.487831      5.234644
  H      -2.771156      4.032736     -0.456025
  H      -1.408751      3.063947     -1.060022
  H      -2.357368      2.493731      0.328622
  H      -2.996542      1.246800     -1.786165
  H      -3.393431      2.775493     -2.571198
  H      -5.435310      1.631529     -1.797763
  H      -5.220084      3.184616     -0.925760
  H      -4.686196      0.428115      2.226432
  H      -4.829578     -2.248245      0.937109
  H      -5.148326     -1.941539      2.665477
  H      -2.297154     -2.294415      0.132768
  H      -2.391993     -0.641724      0.661771
  H       0.003817     -1.555738      0.540715
  H      -0.394964     -2.603342      1.900199
  H       0.344347     -0.802693      3.180484
  H       0.091332      0.364731      1.880970
  H      -2.199260      0.702488      2.432526
  H      -1.435498      0.536426      4.010500
  H      -2.044764     -1.868323      4.090283
  H      -3.461398     -0.831209      3.979775
  H     -10.313939      0.830639      9.780992
  H      -9.428786      0.190907     11.183622
  H     -11.194369      0.027794     11.096907
  H     -10.986502     -1.526563      9.136014
  H     -10.099412     -2.163269     10.529630
  H      -7.956536     -1.249918      9.589284
  H      -8.850164     -0.611766      8.185120
  H      -8.547570     -4.720062      7.252052
  H      -6.666627     -5.748719      6.261561
  H      -5.798632     -4.212710      6.318349
  H      -8.162907     -6.347978      4.169572
  H      -9.021318     -5.149006      5.107147
  H      -9.947889     -5.424187      2.769793
  H      -8.466599     -4.725718      2.132159
  H      -9.739625     -2.778113      2.327270
  H     -10.675374     -3.373764      3.696436
  H      -9.096603     -2.675814      5.284892
  H      -8.799272     -1.466778      4.046814
  H      -6.627496     -2.340895      4.698789
  H      -6.985970     -2.923721      3.078270
  H      -3.388513      3.157458      8.329758
  H      -2.066551      3.058781      7.148034
  H      -1.749038      2.737094      8.866809
  H      -3.226939      0.685646      8.756379
  H      -3.553193      1.008335      7.045434
  H      -0.773077      0.418252      8.224738
  H      -1.129350      0.701393      6.502039
  H      -2.339445     -3.348067      7.059305
  H       0.184484     -4.162828      6.001930
  H      -0.883578     -3.817742      4.635769
  H      -2.538518     -5.223305      7.723631
  H      -2.161089     -6.887650      7.344276
  H      -0.258970     -4.749917      8.419039
  H      -0.694166     -6.298645      9.131365
  H       1.305393     -7.059566      8.212846
  H       1.439798     -5.675309      7.137032
  H      -0.326188     -8.134105      6.647032
  H       1.201436     -7.792566      5.839234
  H      -0.876893     -7.166769      4.507920
  H       0.313948     -5.892505      4.660099
  N      -4.209924     -3.006387      5.135004
  N      -4.403328     -2.031788      5.972548
  H      -5.337389     -1.986798      6.437413
  H      -3.590864     -1.650014      6.478731
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519373988996
  N      -3.064478     -3.477810      2.489349
  C      -2.693655     -4.338067      1.353044
  C      -2.546822     -5.777200      1.793582
  N      -3.684975     -6.172723      2.647667
  C      -4.963677     -6.259597      1.920671
  C      -6.082527     -6.150230      2.928669
  N      -5.837169     -5.020419      3.844932
  Mo     -3.957807     -4.364117      4.036775
  N      -2.740681     -5.601314      5.036447
  C      -3.293540     -6.966067      4.932784
  C      -3.384491     -7.379921      3.460924
  H      -4.291500     -7.017085      5.399246
  H      -2.667189     -7.688915      5.476001
  H      -4.160189     -8.142750      3.307690
  H      -2.432312     -7.805058      3.115062
  H      -7.020197     -6.021874      2.373950
  H      -6.177492     -7.093597      3.498287
  H      -5.016091     -5.410796      1.225412
  H      -5.035106     -7.193521      1.336288
  H      -1.718767     -4.039790      0.940193
  H      -3.421794     -4.239043      0.526410
  H      -1.645839     -5.870569      2.414221
  H      -2.446124     -6.452190      0.924981
  C      -2.406444      2.992359     -0.639587
  C      -3.348066      2.261430     -1.595403
  C      -4.784602      2.184534     -1.100494
  O      -4.873514      1.551884      0.204908
  C      -4.821974      0.188426      0.201424
  O      -4.844410     -0.516714     -0.799852
  N      -4.756275     -0.268306      1.486618
  C      -4.521281     -1.656211      1.805022
  C      -3.050847     -2.005763      2.176842
  C      -2.114601     -1.651360      1.001500
  C      -0.646889     -1.641917      1.429981
  C      -0.376642     -0.479567      2.412834
  C      -1.674717     -0.008520      3.084849
  C      -2.591179     -1.187476      3.418052
  C     -10.260221      0.001817     10.517601
  C     -10.110425     -1.344242      9.809281
  C      -8.846905     -1.383533      8.974910
  O      -8.779070     -2.689473      8.334055
  C      -7.708557     -2.898877      7.536391
  O      -6.822337     -2.058369      7.348422
  N      -7.757546     -4.139473      6.989502
  C      -6.764887     -4.664229      6.073178
  C      -7.058678     -4.481840      4.552679
  C      -8.360448     -5.267396      4.235135
  C      -9.119276     -4.742508      3.012844
  C      -9.655326     -3.320356      3.271647
  C      -8.745503     -2.544382      4.243985
  C      -7.288909     -3.005693      4.130195
  C      -2.510124      2.595096      8.050657
  C      -2.814585      1.111565      7.845503
  C      -1.566904      0.344152      7.456991
  O      -1.928058     -1.058025      7.315332
  C      -1.058567     -1.830888      6.575619
  O      -0.042163     -1.418386      6.039417
  N      -1.535488     -3.098053      6.501319
  C      -0.871615     -4.104864      5.701756
  C      -1.489344     -5.506275      5.826361
  C      -1.743348     -5.870208      7.306273
  C      -0.475085     -5.799134      8.170386
  C       0.749155     -6.450025      7.480950
  C       0.328209     -7.310418      6.289523
  C      -0.413104     -6.484740      5.229568
  H      -2.749779      4.020832     -0.449942
  H      -1.390294      3.048013     -1.054054
  H      -2.344843      2.477217      0.330173
  H      -2.984410      1.240621     -1.790224
  H      -3.371497      2.773881     -2.571500
  H      -5.420647      1.635161     -1.807612
  H      -5.202309      3.187163     -0.934665
  H      -4.690415      0.429709      2.220492
  H      -4.829934     -2.246730      0.931234
  H      -5.154023     -1.939595      2.658210
  H      -2.296427     -2.295999      0.133528
  H      -2.390445     -0.642911      0.661054
  H       0.005908     -1.562284      0.548897
  H      -0.400254     -2.604080      1.910048
  H       0.340294     -0.797383      3.183833
  H       0.084988      0.365417      1.880094
  H      -2.203931      0.703632      2.431948
  H      -1.442302      0.539123      4.010540
  H      -2.048648     -1.867826      4.088622
  H      -3.467280     -0.833045      3.979450
  H     -10.309880      0.830288      9.795319
  H      -9.413651      0.195462     11.193098
  H     -11.179159      0.026452     11.118029
  H     -10.978669     -1.529497      9.157481
  H     -10.081382     -2.161989     10.546340
  H      -7.946463     -1.245805      9.592359
  H      -8.849666     -0.608015      8.194152
  H      -8.551430     -4.714297      7.252156
  H      -6.667079     -5.744287      6.263814
  H      -5.802283     -4.206637      6.319593
  H      -8.165349     -6.346062      4.174266
  H      -9.025382     -5.142566      5.104464
  H      -9.943941     -5.425940      2.763936
  H      -8.460341     -4.728372      2.130367
  H      -9.733294     -2.780328      2.316216
  H     -10.674633     -3.372130      3.683154
  H      -9.099480     -2.674785      5.275944
  H      -8.799970     -1.465437      4.038602
  H      -6.629269     -2.337322      4.694672
  H      -6.983538     -2.926364      3.075533
  H      -3.419692      3.146776      8.323011
  H      -2.102924      3.049716      7.135343
  H      -1.774499      2.743507      8.854841
  H      -3.236671      0.679191      8.766601
  H      -3.572231      0.986017      7.054544
  H      -0.784763      0.421603      8.227922
  H      -1.147230      0.698353      6.504602
  H      -2.330082     -3.358068      7.073583
  H       0.183709     -4.159256      6.003660
  H      -0.882464     -3.815285      4.635517
  H      -2.535766     -5.229321      7.725218
  H      -2.151890     -6.890629      7.342369
  H      -0.252814     -4.750117      8.416215
  H      -0.684744     -6.300395      9.126810
  H       1.315430     -7.055044      8.203125
  H       1.443168     -5.670433      7.127353
  H      -0.318328     -8.132667      6.639744
  H       1.206227     -7.787668      5.829127
  H      -0.878882     -7.162945      4.503862
  H       0.311944     -5.887649      4.653327
  N      -4.213306     -3.004757      5.137561
  N      -4.407293     -2.025831      5.968694
  H      -5.340168     -1.984153      6.435933
  H      -3.594891     -1.652051      6.481050
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519395745690
  N      -3.064431     -3.476523      2.483810
  C      -2.694769     -4.336818      1.346926
  C      -2.548856     -5.776457      1.786358
  N      -3.686255     -6.171345      2.641808
  C      -4.965328     -6.258573      1.916411
  C      -6.082823     -6.147314      2.925633
  N      -5.835018     -5.017272      3.840957
  Mo     -3.954582     -4.362452      4.032494
  N      -2.740185     -5.601022      5.032970
  C      -3.294682     -6.965290      4.927963
  C      -3.384619     -7.378067      3.455829
  H      -4.293254     -7.014891      5.393233
  H      -2.669764     -7.688905      5.471737
  H      -4.158892     -8.142226      3.301535
  H      -2.431553     -7.801824      3.110660
  H      -7.021017     -6.018404      2.372289
  H      -6.177708     -7.090390      3.495866
  H      -5.017983     -5.410567      1.220153
  H      -5.037806     -7.193161      1.333228
  H      -1.719723     -4.039365      0.934008
  H      -3.423018     -4.236550      0.520551
  H      -1.647145     -5.870520      2.405865
  H      -2.449880     -6.451345      0.917520
  C      -2.395936      2.984300     -0.635005
  C      -3.340833      2.260980     -1.593370
  C      -4.777894      2.189220     -1.099179
  O      -4.870057      1.555409      0.205421
  C      -4.821234      0.191896      0.200577
  O      -4.844223     -0.512127     -0.801474
  N      -4.756744     -0.266349      1.485325
  C      -4.520841     -1.654526      1.801862
  C      -3.050314     -2.004044      2.172543
  C      -2.114086     -1.646158      0.997842
  C      -0.646779     -1.636430      1.427415
  C      -0.378457     -0.474444      2.411258
  C      -1.677327     -0.006902      3.084748
  C      -2.590871     -1.188650      3.415593
  C     -10.265039     -0.020621     10.530340
  C     -10.110093     -1.365387      9.820496
  C      -8.847468     -1.398406      8.984726
  O      -8.775687     -2.702852      8.341128
  C      -7.705039     -2.907505      7.542508
  O      -6.821958     -2.063621      7.355116
  N      -7.752748     -4.145649      6.989944
  C      -6.758813     -4.664309      6.071253
  C      -7.055839     -4.480024      4.551960
  C      -8.358574     -5.264632      4.236831
  C      -9.119927     -4.738758      3.016516
  C      -9.654905     -3.316601      3.277583
  C      -8.743906     -2.542889      4.250526
  C      -7.287436     -3.003205      4.132383
  C      -2.500685      2.606778      8.023312
  C      -2.807829      1.122242      7.829083
  C      -1.562708      0.350787      7.440117
  O      -1.927438     -1.051045      7.303922
  C      -1.058903     -1.828114      6.567630
  O      -0.042718     -1.418390      6.028846
  N      -1.538052     -3.094785      6.496721
  C      -0.871141     -4.105809      5.704464
  C      -1.492762     -5.505600      5.829001
  C      -1.755747     -5.866223      7.308504
  C      -0.492658     -5.796477      8.180239
  C       0.734487     -6.450642      7.498971
  C       0.318628     -7.312574      6.306754
  C      -0.414678     -6.487627      5.240920
  H      -2.734673      4.013571     -0.441481
  H      -1.379634      3.037015     -1.049505
  H      -2.336269      2.465364      0.332882
  H      -2.981648      1.239260     -1.791635
  H      -3.361896      2.777025     -2.567627
  H      -5.415821      1.643421     -1.807358
  H      -5.191631      3.193307     -0.932236
  H      -4.690039      0.430673      2.220077
  H      -4.829291     -2.244038      0.927306
  H      -5.153371     -1.939573      2.654802
  H      -2.295648     -2.288510      0.128268
  H      -2.390480     -0.637000      0.659993
  H       0.006874     -1.555715      0.547042
  H      -0.399846     -2.598860      1.906859
  H       0.339931     -0.791321      3.181465
  H       0.080624      0.372075      1.878738
  H      -2.207767      0.706041      2.433757
  H      -1.445301      0.539336      4.011380
  H      -2.045113     -1.869993      4.082423
  H      -3.467256     -0.839205      3.979723
  H     -10.319947      0.808229      9.808884
  H      -9.418071      0.176385     11.204372
  H     -11.182906     -0.000878     11.132580
  H     -10.978380     -1.553812      9.169664
  H     -10.076674     -2.183649     10.556811
  H      -7.946686     -1.259058      9.601303
  H      -8.853845     -0.621276      8.205591
  H      -8.544587     -4.723758      7.251440
  H      -6.655665     -5.744289      6.259507
  H      -5.797908     -4.202518      6.317398
  H      -8.164690     -6.343471      4.175539
  H      -9.021494     -5.139413      5.107683
  H      -9.945119     -5.421876      2.768498
  H      -8.462759     -4.723547      2.132751
  H      -9.732873     -2.775275      2.322853
  H     -10.674110     -3.368004      3.689439
  H      -9.095621     -2.677489      5.282815
  H      -8.799676     -1.463258      4.049281
  H      -6.626668     -2.335168      4.695834
  H      -6.984627     -2.922785      3.077014
  H      -3.408065      3.161540      8.296719
  H      -2.097305      3.055010      7.103179
  H      -1.761057      2.759552      8.823036
  H      -3.226606      0.696524      8.754796
  H      -3.568961      0.993061      7.042020
  H      -0.778370      0.429389      8.208700
  H      -1.145307      0.701006      6.485420
  H      -2.327568     -3.354223      7.075745
  H       0.182207     -4.161594      6.013263
  H      -0.874373     -3.818821      4.637656
  H      -2.549980     -5.223540      7.721438
  H      -2.166366     -6.885823      7.343796
  H      -0.269508     -4.747827      8.427010
  H      -0.709131     -6.296663      9.135728
  H       1.295781     -7.054871      8.225667
  H       1.431901     -5.672966      7.147918
  H      -0.331271     -8.132812      6.655541
  H       1.198150     -7.792996      5.852568
  H      -0.878381     -7.165915      4.513932
  H       0.315045     -5.893402      4.667681
  N      -4.212502     -3.004929      5.133643
  N      -4.408991     -2.028147      5.967310
  H      -5.340821     -1.988592      6.436835
  H      -3.595675     -1.648308      6.473505
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519415502710
  N      -3.066760     -3.476450      2.481736
  C      -2.698662     -4.337158      1.344398
  C      -2.551634     -5.777033      1.783334
  N      -3.687791     -6.172396      2.640387
  C      -4.967436     -6.262057      1.916982
  C      -6.083285     -6.149707      2.927744
  N      -5.835094     -5.017315      3.840147
  Mo     -3.953753     -4.362956      4.031417
  N      -2.739811     -5.600560      5.032572
  C      -3.294002     -6.965114      4.927422
  C      -3.383641     -7.377959      3.455582
  H      -4.292752     -7.014366      5.392243
  H      -2.668805     -7.688139      5.471767
  H      -4.156611     -8.143698      3.302092
  H      -2.430021     -7.800510      3.110354
  H      -7.022495     -6.023030      2.375945
  H      -6.176228     -7.091668      3.500223
  H      -5.021920     -5.415248      1.219375
  H      -5.039731     -7.197693      1.335491
  H      -1.724437     -4.039359      0.929991
  H      -3.428401     -4.236976      0.519345
  H      -1.648748     -5.870940      2.401178
  H      -2.453820     -6.451620      0.914125
  C      -2.382792      2.971306     -0.628344
  C      -3.331661      2.257034     -1.589616
  C      -4.769426      2.192286     -1.096325
  O      -4.865683      1.557879      0.207630
  C      -4.821369      0.194275      0.201923
  O      -4.845448     -0.508982     -0.800630
  N      -4.758478     -0.265048      1.486421
  C      -4.522838     -1.653571      1.801923
  C      -3.052234     -2.003758      2.170410
  C      -2.116986     -1.645856      0.995050
  C      -0.649448     -1.637491      1.424353
  C      -0.379944     -0.474557      2.406803
  C      -1.678042     -0.007233      3.082468
  C      -2.591394     -1.188894      3.413509
  C     -10.261673     -0.024794     10.536086
  C     -10.107908     -1.368803      9.824404
  C      -8.845051     -1.402324      8.989125
  O      -8.775932     -2.705154      8.341965
  C      -7.705984     -2.909362      7.542725
  O      -6.821325     -2.066572      7.358432
  N      -7.755074     -4.146415      6.987722
  C      -6.759894     -4.665078      6.070149
  C      -7.056218     -4.480155      4.551181
  C      -8.359273     -5.263663      4.235961
  C      -9.119989     -4.737220      3.015559
  C      -9.654096     -3.314840      3.276431
  C      -8.744180     -2.542786      4.251716
  C      -7.287718     -3.002600      4.133603
  C      -2.506151      2.609029      8.018860
  C      -2.811687      1.123506      7.829333
  C      -1.566408      0.352939      7.439218
  O      -1.929929     -1.049437      7.304103
  C      -1.064051     -1.824451      6.562970
  O      -0.048843     -1.414453      6.022130
  N      -1.543397     -3.090968      6.491182
  C      -0.873036     -4.102828      5.703308
  C      -1.492631     -5.503417      5.828357
  C      -1.755995     -5.864182      7.308026
  C      -0.493738     -5.793428      8.180902
  C       0.734946     -6.445001      7.499564
  C       0.321024     -7.307250      6.306884
  C      -0.412955     -6.483691      5.240794
  H      -2.715744      4.001646     -0.430533
  H      -1.366237      3.020072     -1.042726
  H      -2.325857      2.448091      0.337425
  H      -2.978293      1.233955     -1.791302
  H      -3.349328      2.776735     -2.561984
  H      -5.409787      1.650512     -1.805389
  H      -5.177967      3.198381     -0.928728
  H      -4.688927      0.431399      2.221480
  H      -4.832863     -2.242704      0.927688
  H      -5.154197     -1.938600      2.655811
  H      -2.299691     -2.287227      0.125048
  H      -2.392661     -0.636078      0.658345
  H       0.004185     -1.558326      0.543822
  H      -0.403450     -2.599583      1.904985
  H       0.340674     -0.789959      3.175703
  H       0.077252      0.371769      1.872343
  H      -2.208655      0.706801      2.432780
  H      -1.444511      0.538027      4.009330
  H      -2.045367     -1.870317      4.079797
  H      -3.467281     -0.839341      3.978310
  H     -10.315935      0.805063      9.815756
  H      -9.414414      0.170502     11.210248
  H     -11.179414     -0.005199     11.138504
  H     -10.976131     -1.555384      9.172954
  H     -10.075783     -2.188051     10.559697
  H      -7.944155     -1.266602      9.606302
  H      -8.849590     -0.623198      8.211961
  H      -8.547667     -4.724200      7.247559
  H      -6.656094     -5.744992      6.258464
  H      -5.799500     -4.202483      6.317418
  H      -8.166747     -6.342869      4.175396
  H      -9.021970     -5.137169      5.106771
  H      -9.945523     -5.419788      2.767088
  H      -8.462578     -4.721984      2.132026
  H      -9.729551     -2.773073      2.321722
  H     -10.674207     -3.365393      3.686190
  H      -9.096789     -2.679879      5.283585
  H      -8.800307     -1.462749      4.052875
  H      -6.627275     -2.335481      4.698235
  H      -6.984518     -2.920541      3.078382
  H      -3.413251      3.163055      8.294707
  H      -2.107126      3.055717      7.096108
  H      -1.763686      2.765065      8.815383
  H      -3.227484      0.699918      8.757399
  H      -3.574879      0.991745      7.044597
  H      -0.781170      0.433039      8.206791
  H      -1.150561      0.703266      6.484046
  H      -2.322639     -3.354405      7.082445
  H       0.179779     -4.156791      6.014558
  H      -0.874145     -3.816979      4.636299
  H      -2.551580     -5.222570      7.720155
  H      -2.165861     -6.884216      7.342579
  H      -0.272148     -4.744950      8.429853
  H      -0.710126     -6.295538      9.135377
  H       1.296871     -7.048694      8.226222
  H       1.431510     -5.666022      7.149631
  H      -0.327038     -8.128853      6.655969
  H       1.201547     -7.786031      5.852844
  H      -0.875997     -7.162670      4.513892
  H       0.315944     -5.888664      4.667498
  N      -4.215244     -3.004908      5.130840
  N      -4.414273     -2.025790      5.961808
  H      -5.344645     -1.992874      6.435294
  H      -3.600433     -1.652099      6.470645
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519432438821
  N      -3.069318     -3.474075      2.481313
  C      -2.703393     -4.333942      1.342542
  C      -2.555185     -5.774482      1.779553
  N      -3.689904     -6.171316      2.637897
  C      -4.970473     -6.262022      1.916913
  C      -6.084027     -6.149456      2.929857
  N      -5.835226     -5.015358      3.840111
  Mo     -3.952417     -4.362858      4.031818
  N      -2.737238     -5.600351      5.029958
  C      -3.291387     -6.965139      4.924227
  C      -3.382883     -7.376711      3.452487
  H      -4.289521     -7.014890      5.390301
  H      -2.664997     -7.688039      5.467456
  H      -4.155433     -8.143270      3.300591
  H      -2.429484     -7.798317      3.105414
  H      -7.024719     -6.024657      2.380306
  H      -6.174779     -7.090741      3.503927
  H      -5.026935     -5.415571      1.218993
  H      -5.043227     -7.197957      1.335986
  H      -1.730252     -4.035253      0.926356
  H      -3.435329     -4.233101      0.519521
  H      -1.650892     -5.869290      2.395186
  H      -2.458756     -6.447511      0.908951
  C      -2.377134      2.966403     -0.631799
  C      -3.323615      2.252822     -1.595997
  C      -4.762863      2.188683     -1.106737
  O      -4.862768      1.556366      0.197944
  C      -4.818065      0.192865      0.194668
  O      -4.841277     -0.512173     -0.806651
  N      -4.761840     -0.264500      1.480273
  C      -4.526215     -1.652474      1.798811
  C      -3.056145     -2.001220      2.169884
  C      -2.118229     -1.643553      0.997089
  C      -0.651813     -1.636908      1.430999
  C      -0.384043     -0.473164      2.412897
  C      -1.683685     -0.004508      3.085062
  C      -2.599213     -1.185003      3.413868
  C     -10.266653     -0.028659     10.536761
  C     -10.109834     -1.373153      9.826630
  C      -8.845637     -1.405883      8.993185
  O      -8.775054     -2.708306      8.345540
  C      -7.705420     -2.910705      7.545928
  O      -6.822999     -2.065752      7.360553
  N      -7.753085     -4.147430      6.989996
  C      -6.757897     -4.664547      6.071387
  C      -7.055726     -4.479195      4.552820
  C      -8.358625     -5.263128      4.238783
  C      -9.119334     -4.738004      3.017898
  C      -9.654114     -3.315681      3.277418
  C      -8.745804     -2.543281      4.254060
  C      -7.288855     -3.001346      4.136465
  C      -2.499494      2.610726      8.020937
  C      -2.807051      1.125475      7.832466
  C      -1.562919      0.353249      7.442196
  O      -1.927934     -1.048617      7.304971
  C      -1.063506     -1.822877      6.561774
  O      -0.047343     -1.413876      6.021466
  N      -1.545248     -3.088348      6.485719
  C      -0.872140     -4.101775      5.702433
  C      -1.490782     -5.502708      5.826576
  C      -1.755947     -5.863212      7.305867
  C      -0.494662     -5.794426      8.180301
  C       0.734274     -6.446289      7.499404
  C       0.321100     -7.306998      6.305399
  C      -0.410167     -6.481687      5.239168
  H      -2.710315      3.996685     -0.434075
  H      -1.359498      3.015226     -1.043512
  H      -2.322804      2.442470      0.333732
  H      -2.969976      1.229678     -1.796785
  H      -3.338289      2.772812     -2.568245
  H      -5.401142      1.645639     -1.816698
  H      -5.171907      3.195038     -0.942018
  H      -4.691935      0.433322      2.214018
  H      -4.835513     -2.243617      0.925707
  H      -5.158014     -1.935622      2.652917
  H      -2.299255     -2.283903      0.126003
  H      -2.391774     -0.633039      0.660701
  H       0.004839     -1.559656      0.552590
  H      -0.409073     -2.598525      1.914164
  H       0.334689     -0.787858      3.183796
  H       0.074887      0.372307      1.878560
  H      -2.211248      0.710574      2.434002
  H      -1.451936      0.540036      4.012771
  H      -2.057030     -1.865503      4.084011
  H      -3.477195     -0.832953      3.973922
  H     -10.321841      0.800359      9.815556
  H      -9.420274      0.168774     11.211402
  H     -11.184895     -0.010366     11.138434
  H     -10.976649     -1.561735      9.173880
  H     -10.077692     -2.191528     10.562908
  H      -7.945798     -1.269886      9.611769
  H      -8.849819     -0.626469      8.216329
  H      -8.544540     -4.726560      7.250275
  H      -6.652426     -5.744372      6.259370
  H      -5.797914     -4.200940      6.318656
  H      -8.166531     -6.342559      4.179798
  H      -9.020958     -5.135188      5.109549
  H      -9.944607     -5.420998      2.769659
  H      -8.461697     -4.723053      2.134528
  H      -9.727972     -2.774498      2.322247
  H     -10.674847     -3.366189      3.685627
  H      -9.099448     -2.681373      5.285490
  H      -8.803301     -1.463219      4.055688
  H      -6.629175     -2.334239      4.701735
  H      -6.985814     -2.917934      3.081295
  H      -3.405255      3.165528      8.299614
  H      -2.102901      3.056930      7.096924
  H      -1.754485      2.766205      8.815225
  H      -3.222772      0.703239      8.761195
  H      -3.571242      0.994747      7.048502
  H      -0.778088      0.431780      8.210391
  H      -1.145392      0.704515      6.488125
  H      -2.318358     -3.353780      7.085119
  H       0.179799     -4.155214      6.017154
  H      -0.869282     -3.816757      4.635140
  H      -2.551042     -5.220245      7.716842
  H      -2.167878     -6.882554      7.339440
  H      -0.272522     -4.746577      8.431356
  H      -0.712417     -6.297968      9.133684
  H       1.294595     -7.051555      8.226017
  H       1.432226     -5.667577      7.151537
  H      -0.327886     -8.128363      6.653318
  H       1.201906     -7.785752      5.851819
  H      -0.871964     -7.159207      4.509949
  H       0.319856     -5.885918      4.668301
  N      -4.216059     -3.005205      5.130976
  N      -4.417646     -2.027785      5.963845
  H      -5.349018     -1.994289      6.435478
  H      -3.604189     -1.654662      6.472612
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519444491564
  N      -3.072159     -3.473064      2.483728
  C      -2.708777     -4.331434      1.343015
  C      -2.558020     -5.772395      1.777980
  N      -3.690369     -6.171933      2.638214
  C      -4.972193     -6.263938      1.919924
  C      -6.083296     -6.152427      2.935322
  N      -5.834288     -5.016920      3.843809
  Mo     -3.950185     -4.365336      4.035124
  N      -2.731590     -5.602193      5.028820
  C      -3.284876     -6.967515      4.922561
  C      -3.379568     -7.377791      3.450745
  H      -4.281880     -7.018645      5.390945
  H      -2.656673     -7.690532      5.463576
  H      -4.151934     -8.144953      3.300950
  H      -2.426824     -7.798063      3.100345
  H      -7.025511     -6.029696      2.387900
  H      -6.171550     -7.093371      3.510453
  H      -5.031373     -5.417522      1.222159
  H      -5.044998     -7.199886      1.339034
  H      -1.737141     -4.031263      0.924442
  H      -3.443529     -4.230466      0.522502
  H      -1.652017     -5.867479      2.390961
  H      -2.462785     -6.443615      0.905797
  C      -2.374272      2.953569     -0.625743
  C      -3.321716      2.242892     -1.591191
  C      -4.762013      2.184319     -1.104216
  O      -4.866188      1.553963      0.201050
  C      -4.826429      0.190372      0.199563
  O      -4.848356     -0.515859     -0.800957
  N      -4.771114     -0.265524      1.485787
  C      -4.533772     -1.653008      1.805722
  C      -3.062378     -1.999986      2.173268
  C      -2.126642     -1.640892      0.999669
  C      -0.659721     -1.635083      1.432454
  C      -0.390811     -0.470844      2.413333
  C      -1.689573     -0.002679      3.087594
  C      -2.604754     -1.183320      3.416917
  C     -10.277035     -0.017674     10.523320
  C     -10.118099     -1.363543      9.816378
  C      -8.850958     -1.398306      8.987157
  O      -8.779242     -2.701517      8.341401
  C      -7.709044     -2.905059      7.542946
  O      -6.826324     -2.060331      7.357074
  N      -7.754795     -4.143632      6.990959
  C      -6.759312     -4.663346      6.074099
  C      -7.054518     -4.478624      4.554842
  C      -8.358415     -5.260718      4.239800
  C      -9.115954     -4.735979      3.016795
  C      -9.649101     -3.312465      3.273561
  C      -8.741339     -2.540261      4.251035
  C      -7.284941     -3.000763      4.136862
  C      -2.498863      2.606946      8.029269
  C      -2.805410      1.121551      7.840204
  C      -1.561180      0.351019      7.447266
  O      -1.923826     -1.051392      7.309254
  C      -1.062876     -1.822397      6.558982
  O      -0.051051     -1.410680      6.012427
  N      -1.542741     -3.088824      6.482502
  C      -0.868040     -4.101695      5.699721
  C      -1.483865     -5.503898      5.823318
  C      -1.745791     -5.865380      7.302775
  C      -0.482663     -5.797059      8.174496
  C       0.744769     -6.448909      7.490909
  C       0.329227     -7.307865      6.296539
  C      -0.402996     -6.480363      5.232688
  H      -2.704225      3.985013     -0.428677
  H      -1.355861      2.998840     -1.035935
  H      -2.323214      2.429591      0.339943
  H      -2.971436      1.218333     -1.790624
  H      -3.332742      2.762290     -2.563794
  H      -5.401000      1.642454     -1.814446
  H      -5.167812      3.192305     -0.941508
  H      -4.697496      0.433453      2.218107
  H      -4.845906     -2.245637      0.934664
  H      -5.162396     -1.934748      2.662479
  H      -2.308636     -2.279745      0.127713
  H      -2.400131     -0.629753      0.665074
  H      -0.003424     -1.558897      0.553743
  H      -0.418017     -2.596349      1.916808
  H       0.329276     -0.784705      3.183236
  H       0.066857      0.374578      1.877813
  H      -2.217803      0.713149      2.437907
  H      -1.456515      0.540633      4.015664
  H      -2.062476     -1.863287      4.087518
  H      -3.482441     -0.830658      3.977106
  H     -10.330085      0.809928      9.800341
  H      -9.432698      0.181056     11.200137
  H     -11.197087      0.001576     11.122184
  H     -10.982511     -1.553271      9.160774
  H     -10.088759     -2.180433     10.554413
  H      -7.953275     -1.262186      9.608815
  H      -8.852300     -0.619678      8.209560
  H      -8.546764     -4.721949      7.251542
  H      -6.656615     -5.743239      6.263238
  H      -5.798549     -4.202277      6.322796
  H      -8.168462     -6.340636      4.182909
  H      -9.021870     -5.130006      5.109235
  H      -9.941927     -5.417869      2.767811
  H      -8.456570     -4.723307      2.134684
  H      -9.720223     -2.772422      2.317560
  H     -10.670580     -3.360897      3.680075
  H      -9.097991     -2.675478      5.281731
  H      -8.796637     -1.460486      4.050241
  H      -6.625088     -2.334367      4.702734
  H      -6.980289     -2.918403      3.082145
  H      -3.404341      3.160045      8.312198
  H      -2.106567      3.054701      7.104178
  H      -1.750921      2.762398      8.820780
  H      -3.219099      0.698441      8.769428
  H      -3.571064      0.990965      7.057708
  H      -0.775457      0.429925      8.214564
  H      -1.144682      0.703749      6.493210
  H      -2.307752     -3.358093      7.091010
  H       0.184298     -4.153984      6.013816
  H      -0.865615     -3.816150      4.632505
  H      -2.539696     -5.222162      7.715600
  H      -2.158413     -6.884417      7.336532
  H      -0.260105     -4.749280      8.425444
  H      -0.698260     -6.300962      9.128169
  H       1.305406     -7.055926      8.215857
  H       1.442917     -5.670267      7.143333
  H      -0.319891     -8.129041      6.644520
  H       1.209150     -7.786157      5.840767
  H      -0.864419     -7.156263      4.501744
  H       0.326528     -5.882814      4.663062
  N      -4.214346     -3.007964      5.134113
  N      -4.417253     -2.032232      5.967991
  H      -5.350285     -1.996064      6.435751
  H      -3.605040     -1.663715      6.482262
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519454588809
  N      -3.071199     -3.471635      2.485407
  C      -2.709835     -4.329387      1.343672
  C      -2.558266     -5.770284      1.777802
  N      -3.689723     -6.171002      2.638687
  C      -4.972237     -6.262924      1.921463
  C      -6.081996     -6.152562      2.938271
  N      -5.833020     -5.016292      3.845805
  Mo     -3.947994     -4.365706      4.036804
  N      -2.727333     -5.602244      5.027740
  C      -3.280561     -6.967598      4.921415
  C      -3.377570     -7.377587      3.449521
  H      -4.276736     -7.019433      5.391449
  H      -2.651313     -7.690839      5.460968
  H      -4.150571     -8.144283      3.301042
  H      -2.425639     -7.797864      3.096996
  H      -7.025031     -6.031219      2.391830
  H      -6.168726     -7.093366      3.513879
  H      -5.032570     -5.416104      1.224311
  H      -5.045182     -7.198563      1.340082
  H      -1.738898     -4.029093      0.923552
  H      -3.446082     -4.228293      0.524501
  H      -1.651728     -5.865798      2.389873
  H      -2.463466     -6.440652      0.904872
  C      -2.378836      2.953042     -0.632790
  C      -3.328512      2.240571     -1.594736
  C      -4.767517      2.182340     -1.103971
  O      -4.868140      1.553443      0.202268
  C      -4.829025      0.189809      0.202165
  O      -4.854932     -0.517541     -0.797471
  N      -4.773170     -0.264721      1.488870
  C      -4.535372     -1.651929      1.810018
  C      -3.063082     -1.998531      2.175013
  C      -2.129182     -1.639399      1.000085
  C      -0.661558     -1.634134      1.430468
  C      -0.390719     -0.469758      2.410507
  C      -1.688065     -0.001275      3.086923
  C      -2.603943     -1.181150      3.417608
  C     -10.282645     -0.003658     10.507253
  C     -10.121395     -1.351877      9.805476
  C      -8.852652     -1.388508      8.978614
  O      -8.778622     -2.694029      8.337875
  C      -7.707858     -2.898656      7.540278
  O      -6.826508     -2.053179      7.351174
  N      -7.751032     -4.139513      6.993373
  C      -6.756612     -4.660715      6.076337
  C      -7.052826     -4.477846      4.556881
  C      -8.356473     -5.261548      4.243792
  C      -9.115522     -4.739040      3.020752
  C      -9.649951     -3.315706      3.276513
  C      -8.741606     -2.541152      4.251615
  C      -7.285020     -3.000977      4.136717
  C      -2.505216      2.598079      8.045320
  C      -2.809096      1.112876      7.850427
  C      -1.562468      0.345582      7.459165
  O      -1.921738     -1.057155      7.317216
  C      -1.060848     -1.824545      6.563611
  O      -0.050325     -1.410243      6.016689
  N      -1.540163     -3.091185      6.483742
  C      -0.863173     -4.102802      5.701475
  C      -1.479152     -5.505381      5.821732
  C      -1.740242     -5.869546      7.300527
  C      -0.476218     -5.803541      8.171010
  C       0.749812     -6.456169      7.485856
  C       0.332405     -7.312141      6.289991
  C      -0.398963     -6.480710      5.228423
  H      -2.708765      3.984603     -0.436293
  H      -1.361532      2.998209     -1.045724
  H      -2.325052      2.430413      0.333477
  H      -2.978525      1.215746     -1.793342
  H      -3.342011      2.758320     -2.568181
  H      -5.408213      1.639435     -1.811873
  H      -5.173092      3.190446     -0.941443
  H      -4.695539      0.435228      2.219881
  H      -4.850224     -2.245589      0.940653
  H      -5.161686     -1.931830      2.668846
  H      -2.312413     -2.277942      0.128165
  H      -2.402666     -0.628130      0.665958
  H      -0.006545     -1.558595      0.550758
  H      -0.419959     -2.595341      1.915014
  H       0.330492     -0.783608      3.179247
  H       0.066170      0.375507      1.874051
  H      -2.217115      0.714967      2.438335
  H      -1.453280      0.541389      4.014928
  H      -2.062284     -1.860981      4.088807
  H      -3.480773     -0.826802      3.978143
  H     -10.335115      0.821301      9.781218
  H      -9.439742      0.198255     11.184916
  H     -11.203818      0.016926     11.104363
  H     -10.984304     -1.544644      9.148779
  H     -10.092814     -2.166114     10.546445
  H      -7.956288     -1.249291      9.601538
  H      -8.853209     -0.612638      8.198281
  H      -8.542139     -4.717975      7.256343
  H      -6.655179     -5.740448      6.266829
  H      -5.794997     -4.200868      6.323618
  H      -8.165553     -6.341328      4.188150
  H      -9.019312     -5.130235      5.113654
  H      -9.941140     -5.421989      2.773514
  H      -8.457013     -4.727124      2.137951
  H      -9.723041     -2.776807      2.320039
  H     -10.670721     -3.364810      3.684643
  H      -9.097461     -2.673768      5.282836
  H      -8.797552     -1.461892      4.048080
  H      -6.624918     -2.333236      4.700699
  H      -6.981948     -2.919952      3.081555
  H      -3.412302      3.148492      8.328340
  H      -2.111932      3.049743      7.122546
  H      -1.759039      2.751938      8.838776
  H      -3.225222      0.686138      8.776880
  H      -3.572037      0.983474      7.065139
  H      -0.779231      0.423968      8.229089
  H      -1.143384      0.700934      6.507102
  H      -2.301496     -3.362854      7.095438
  H       0.188641     -4.156123      6.017308
  H      -0.858925     -3.815596      4.634778
  H      -2.532951     -5.225994      7.715111
  H      -2.154124     -6.888050      7.333008
  H      -0.252389     -4.756049      8.422081
  H      -0.691330     -6.307632      9.124690
  H       1.309486     -7.065805      8.209363
  H       1.449072     -5.678006      7.139511
  H      -0.318181     -8.132874      6.636188
  H       1.211471     -7.790623      5.832817
  H      -0.859999     -7.153721      4.494574
  H       0.331581     -5.881719      4.661461
  N      -4.211476     -3.007415      5.135021
  N      -4.414595     -2.032140      5.968914
  H      -5.349385     -1.992840      6.433005
  H      -3.603381     -1.667241      6.487657
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519463044482
  N      -3.072228     -3.471432      2.487069
  C      -2.713112     -4.328121      1.343966
  C      -2.560286     -5.768880      1.777017
  N      -3.690202     -6.170951      2.639443
  C      -4.973811     -6.263100      1.923938
  C      -6.082027     -6.154152      2.942594
  N      -5.832418     -5.017764      3.849684
  Mo     -3.946778     -4.367399      4.038856
  N      -2.722994     -5.602983      5.026587
  C      -3.275610     -6.968622      4.920443
  C      -3.375674     -7.378314      3.448365
  H      -4.270721     -7.021645      5.392585
  H      -2.644929     -7.692041      5.458057
  H      -4.148765     -8.145062      3.301069
  H      -2.424345     -7.797852      3.093406
  H      -7.025863     -6.033636      2.397235
  H      -6.167286     -7.095165      3.518052
  H      -5.035536     -5.415919      1.227380
  H      -5.047010     -7.198476      1.342155
  H      -1.742903     -4.027746      0.922119
  H      -3.450761     -4.226730      0.526087
  H      -1.652948     -5.864335      2.387949
  H      -2.466301     -6.438741      0.903585
  C      -2.381436      2.953985     -0.633347
  C      -3.332116      2.239615     -1.592865
  C      -4.770457      2.181900     -1.100264
  O      -4.869539      1.553584      0.206390
  C      -4.832504      0.189814      0.206643
  O      -4.860655     -0.517747     -0.792779
  N      -4.776062     -0.264401      1.493461
  C      -4.537601     -1.651584      1.814489
  C      -3.064707     -1.998346      2.177620
  C      -2.131901     -1.638757      1.001758
  C      -0.663782     -1.634551      1.430245
  C      -0.391055     -0.471044      2.410760
  C      -1.687159     -0.002368      3.089172
  C      -2.603868     -1.181758      3.419978
  C     -10.292877      0.011164     10.488403
  C     -10.128124     -1.339953      9.793132
  C      -8.858246     -1.377797      8.968089
  O      -8.780446     -2.686464      8.334219
  C      -7.708597     -2.892336      7.538072
  O      -6.829181     -2.045723      7.345060
  N      -7.748669     -4.135884      6.997244
  C      -6.755110     -4.658797      6.080283
  C      -7.051762     -4.478265      4.560469
  C      -8.355584     -5.262874      4.249297
  C      -9.115493     -4.742538      3.025836
  C      -9.650392     -3.319070      3.280101
  C      -8.740982     -2.542146      4.252312
  C      -7.284513     -3.002543      4.137221
  C      -2.507986      2.591843      8.056488
  C      -2.810784      1.107184      7.855750
  C      -1.562281      0.341337      7.467568
  O      -1.920005     -1.061312      7.321578
  C      -1.059088     -1.826098      6.565577
  O      -0.050302     -1.409105      6.017863
  N      -1.537220     -3.093407      6.484279
  C      -0.858871     -4.102992      5.700427
  C      -1.473789     -5.506482      5.818867
  C      -1.731990     -5.873281      7.297574
  C      -0.465997     -5.807950      8.165179
  C       0.758209     -6.461316      7.477551
  C       0.338086     -7.315009      6.280896
  C      -0.394053     -6.480270      5.222261
  H      -2.711417      3.985826     -0.438394
  H      -1.364631      2.998638     -1.047565
  H      -2.326446      2.433171      0.333820
  H      -2.982294      1.214454     -1.790063
  H      -3.346796      2.755556     -2.567259
  H      -5.412105      1.638744     -1.807118
  H      -5.175715      3.190132     -0.937684
  H      -4.694756      0.435801      2.223850
  H      -4.854181     -2.245267      0.945782
  H      -5.162492     -1.930966      2.674445
  H      -2.316334     -2.276700      0.129606
  H      -2.405237     -0.627247      0.668329
  H      -0.009682     -1.559013      0.549850
  H      -0.422407     -2.596348      1.913781
  H       0.330868     -0.785990      3.178397
  H       0.065476      0.374441      1.874358
  H      -2.216913      0.714597      2.441945
  H      -1.451000      0.539395      4.017356
  H      -2.062191     -1.862633      4.090178
  H      -3.479693     -0.827162      3.981977
  H     -10.345872      0.832647      9.758471
  H      -9.451428      0.217945     11.166409
  H     -11.214984      0.032888     11.084054
  H     -10.989743     -1.537371      9.136119
  H     -10.098973     -2.150787     10.537774
  H      -7.962985     -1.233452      9.591511
  H      -8.859258     -0.605835      8.183886
  H      -8.538985     -4.714401      7.262531
  H      -6.655281     -5.738373      6.272262
  H      -5.792601     -4.200186      6.326018
  H      -8.164126     -6.342617      4.195281
  H      -9.018033     -5.130341      5.119345
  H      -9.941001     -5.426212      2.780257
  H      -8.457561     -4.731889      2.142588
  H      -9.725450     -2.781534      2.323027
  H     -10.670446     -3.368303      3.689983
  H      -9.095909     -2.671448      5.284234
  H      -8.796582     -1.463463      4.045621
  H      -6.623923     -2.333267      4.698966
  H      -6.982454     -2.924022      3.081613
  H      -3.416330      3.141005      8.337901
  H      -2.111556      3.046595      7.136583
  H      -1.764643      2.743258      8.853041
  H      -3.230896      0.677335      8.778959
  H      -3.570124      0.979553      7.066732
  H      -0.782182      0.418043      8.240861
  H      -1.139670      0.698467      6.517732
  H      -2.296565     -3.366861      7.097406
  H       0.193042     -4.156313      6.015876
  H      -0.855687     -3.814111      4.634306
  H      -2.523853     -5.230408      7.714891
  H      -2.145516     -6.891850      7.329852
  H      -0.241088     -4.760324      8.414876
  H      -0.679261     -6.311122      9.119755
  H       1.318224     -7.072589      8.199389
  H       1.457632     -5.683472      7.130880
  H      -0.313327     -8.135534      6.626022
  H       1.215943     -7.793677      5.821670
  H      -0.855030     -7.150553      4.485910
  H       0.336731     -5.879327      4.657474
  N      -4.209185     -3.008501      5.136887
  N      -4.412500     -2.035007      5.972121
  H      -5.349432     -1.991190      6.431848
  H      -3.602017     -1.668441      6.491384
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519470159782
  N      -3.072442     -3.472792      2.487493
  C      -2.715943     -4.328970      1.343196
  C      -2.562100     -5.769597      1.775528
  N      -3.690431     -6.172053      2.639990
  C      -4.975110     -6.265258      1.926382
  C      -6.081962     -6.157147      2.946754
  N      -5.831692     -5.020367      3.853084
  Mo     -3.945654     -4.369690      4.039809
  N      -2.719496     -5.604150      5.026148
  C      -3.271158     -6.970175      4.920108
  C      -3.373664     -7.379684      3.447950
  H      -4.265554     -7.024386      5.393620
  H      -2.639367     -7.693708      5.456206
  H      -4.146756     -8.146608      3.301784
  H      -2.422805     -7.798639      3.091080
  H      -7.026477     -6.037507      2.402427
  H      -6.165829     -7.098227      3.522317
  H      -5.038404     -5.418090      1.229947
  H      -5.048297     -7.200717      1.344737
  H      -1.746550     -4.028834      0.919299
  H      -3.455088     -4.227305      0.526686
  H      -1.653828     -5.864659      2.385173
  H      -2.469390     -6.439646      0.902126
  C      -2.384120      2.957027     -0.629381
  C      -3.337821      2.243160     -1.586227
  C      -4.774733      2.186051     -1.089577
  O      -4.870322      1.556125      0.216559
  C      -4.835855      0.192222      0.214847
  O      -4.868235     -0.513861     -0.785475
  N      -4.776793     -0.263773      1.500946
  C      -4.537989     -1.651550      1.819333
  C      -3.064524     -1.999587      2.178815
  C      -2.134457     -1.639653      1.000619
  C      -0.665191     -1.636396      1.425049
  C      -0.389230     -0.473833      2.405764
  C      -1.683217     -0.005030      3.087938
  C      -2.599804     -1.184155      3.420313
  C     -10.299521      0.026080     10.471597
  C     -10.132558     -1.327322      9.781319
  C      -8.862076     -1.366559      8.957371
  O      -8.781432     -2.678074      8.329763
  C      -7.708757     -2.885490      7.534979
  O      -6.831169     -2.037838      7.338396
  N      -7.746307     -4.131567      6.999902
  C      -6.753443     -4.656402      6.083227
  C      -7.050777     -4.479310      4.563077
  C      -8.354797     -5.264933      4.254662
  C      -9.115998     -4.747582      3.030722
  C      -9.650950     -3.323731      3.282360
  C      -8.740389     -2.543896      4.251171
  C      -7.284060     -3.004862      4.136144
  C      -2.513828      2.585685      8.064932
  C      -2.815042      1.101526      7.858124
  C      -1.564249      0.337155      7.474160
  O      -1.920384     -1.065593      7.324922
  C      -1.058650     -1.828095      6.567618
  O      -0.051019     -1.408630      6.019952
  N      -1.535584     -3.095862      6.484701
  C      -0.855709     -4.103313      5.699407
  C      -1.469353     -5.507506      5.816959
  C      -1.725509     -5.875972      7.295775
  C      -0.458290     -5.810163      8.161538
  C       0.764983     -6.464120      7.472729
  C       0.343465     -7.316470      6.275479
  C      -0.389490     -6.480090      5.218624
  H      -2.713124      3.989031     -0.433635
  H      -1.368438      3.001192     -1.046390
  H      -2.326751      2.436272      0.337680
  H      -2.989152      1.217789     -1.784481
  H      -3.354977      2.759066     -2.560605
  H      -5.418883      1.644347     -1.795262
  H      -5.178758      3.194377     -0.924447
  H      -4.690441      0.435397      2.231763
  H      -4.856665     -2.243729      0.950386
  H      -5.161184     -1.931968      2.680217
  H      -2.321409     -2.277234      0.128724
  H      -2.408208     -0.627966      0.668045
  H      -0.013484     -1.560557      0.542891
  H      -0.422867     -2.598795      1.906937
  H       0.334658     -0.789818      3.171179
  H       0.066176      0.371897      1.868810
  H      -2.214691      0.712366      2.442556
  H      -1.444486      0.536101      4.015810
  H      -2.056676     -1.866064      4.088339
  H      -3.473701     -0.829629      3.985299
  H     -10.352506      0.844903      9.738677
  H      -9.459136      0.236243     11.149889
  H     -11.222360      0.049142     11.066079
  H     -10.993509     -1.528123      9.124449
  H     -10.102896     -2.135536     10.528769
  H      -7.967470     -1.217854      9.580763
  H      -8.863598     -0.598261      8.169579
  H      -8.535954     -4.709997      7.267378
  H      -6.654725     -5.735690      6.277277
  H      -5.790102     -4.198440      6.327068
  H      -8.162767     -6.344695      4.202826
  H      -9.016524     -5.130679      5.125015
  H      -9.941575     -5.432069      2.787658
  H      -8.458999     -4.738916      2.146777
  H      -9.727809     -2.788332      2.324236
  H     -10.670359     -3.372550      3.693919
  H      -9.094269     -2.669567      5.283914
  H      -8.795628     -1.465866      4.041053
  H      -6.623285     -2.333730      4.695533
  H      -6.982687     -2.929159      3.080107
  H      -3.423813      3.133768      8.343126
  H      -2.112697      3.043346      7.148521
  H      -1.774715      2.734814      8.865828
  H      -3.239825      0.668581      8.777766
  H      -3.570133      0.975823      7.064707
  H      -0.787601      0.413145      8.250988
  H      -1.138145      0.695453      6.526421
  H      -2.293103     -3.371208      7.099048
  H       0.196319     -4.155807      6.014561
  H      -0.853640     -3.813639      4.633583
  H      -2.517288     -5.234143      7.714909
  H      -2.137989     -6.894906      7.328233
  H      -0.232964     -4.762247      8.409780
  H      -0.670347     -6.312155      9.116997
  H       1.325110     -7.076197      8.193764
  H       1.464579     -5.686526      7.125873
  H      -0.308231     -8.137041      6.620014
  H       1.220595     -7.795213      5.815013
  H      -0.850549     -7.149000      4.481125
  H       0.341272     -5.877960      4.654968
  N      -4.207434     -3.009410      5.136577
  N      -4.410885     -2.035817      5.971007
  H      -5.349223     -1.988953      6.427911
  H      -3.601137     -1.669637      6.491916
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519477588389
  N      -3.073982     -3.475389      2.487704
  C      -2.720349     -4.330887      1.342008
  C      -2.565067     -5.771520      1.773426
  N      -3.691244     -6.174224      2.640780
  C      -4.977239     -6.269632      1.929873
  C      -6.082282     -6.162316      2.952452
  N      -5.831392     -5.024745      3.857552
  Mo     -3.945192     -4.373084      4.041000
  N      -2.716156     -5.605838      5.026192
  C      -3.266177     -6.972491      4.920405
  C      -3.371272     -7.381658      3.448269
  H      -4.259785     -7.028300      5.395412
  H      -2.632830     -7.695860      5.454873
  H      -4.143813     -8.149393      3.303463
  H      -2.420651     -7.799476      3.089425
  H      -7.027740     -6.044012      2.409600
  H      -6.164106     -7.103327      3.528438
  H      -5.042945     -5.422854      1.233145
  H      -5.050164     -7.205530      1.348933
  H      -1.752039     -4.030694      0.915707
  H      -3.461345     -4.228872      0.527202
  H      -1.655381     -5.865911      2.381115
  H      -2.474275     -6.441988      0.900206
  C      -2.384876      2.961537     -0.622176
  C      -3.341888      2.249051     -1.576683
  C      -4.777341      2.192654     -1.075850
  O      -4.869433      1.560118      0.229280
  C      -4.838309      0.196099      0.224486
  O      -4.875176     -0.507635     -0.777303
  N      -4.776704     -0.262803      1.509486
  C      -4.538278     -1.651563      1.824005
  C      -3.064663     -2.001904      2.180201
  C      -2.136824     -1.641803      1.000055
  C      -0.666516     -1.640756      1.420856
  C      -0.386704     -0.480034      2.402724
  C      -1.678561     -0.010119      3.088115
  C      -2.595815     -1.188470      3.421366
  C     -10.305125      0.042839     10.454990
  C     -10.136775     -1.312737      9.769311
  C      -8.866264     -1.353689      8.945643
  O      -8.783491     -2.668075      8.324262
  C      -7.710283     -2.877697      7.530719
  O      -6.834231     -2.029369      7.330341
  N      -7.745750     -4.126558      7.002051
  C      -6.753192     -4.654347      6.086618
  C      -7.050585     -4.481687      4.565991
  C      -8.354608     -5.268419      4.260307
  C      -9.116952     -4.754446      3.035647
  C      -9.651955     -3.330166      3.283883
  C      -8.740373     -2.547021      4.249054
  C      -7.284168     -3.008615      4.134685
  C      -2.520431      2.581147      8.071789
  C      -2.820384      1.097661      7.858590
  C      -1.567338      0.334212      7.479767
  O      -1.922694     -1.068455      7.326787
  C      -1.059409     -1.829106      6.569131
  O      -0.052019     -1.407555      6.022739
  N      -1.534746     -3.097375      6.484710
  C      -0.853952     -4.102370      5.696964
  C      -1.464588     -5.507929      5.814434
  C      -1.717330     -5.878656      7.293395
  C      -0.448416     -5.811707      8.156597
  C       0.773898     -6.465134      7.465384
  C       0.350819     -7.315851      6.267439
  C      -0.384232     -6.478191      5.213191
  H      -2.712385      3.993796     -0.425249
  H      -1.370263      3.004878     -1.041863
  H      -2.325464      2.440420      0.344563
  H      -2.994699      1.223488     -1.776641
  H      -3.361491      2.765508     -2.550729
  H      -5.424276      1.653176     -1.780675
  H      -5.179767      3.201073     -0.907343
  H      -4.684660      0.434599      2.241314
  H      -4.858550     -2.241255      0.953967
  H      -5.160524     -1.933892      2.685000
  H      -2.326667     -2.278523      0.128152
  H      -2.410307     -0.629596      0.668827
  H      -0.016964     -1.564367      0.537134
  H      -0.423844     -2.604267      1.900342
  H       0.338407     -0.798215      3.166146
  H       0.068861      0.365760      1.866014
  H      -2.210684      0.708257      2.444340
  H      -1.437270      0.530152      4.015804
  H      -2.051713     -1.871976      4.086973
  H      -3.467820     -0.833772      3.989108
  H     -10.358025      0.859188      9.719300
  H      -9.465421      0.255837     11.133244
  H     -11.228434      0.067491     11.048679
  H     -10.997629     -1.516541      9.113233
  H     -10.106298     -2.118478     10.519397
  H      -7.971859     -1.200723      9.568308
  H      -8.868716     -0.589220      8.154138
  H      -8.535157     -4.704373      7.271553
  H      -6.655635     -5.733185      6.283647
  H      -5.789218     -4.196781      6.328792
  H      -8.161964     -6.348235      4.211057
  H      -9.015707     -5.132154      5.130810
  H      -9.942551     -5.439822      2.795173
  H      -8.460764     -4.747944      2.151101
  H      -9.730509     -2.797482      2.324383
  H     -10.670791     -3.378347      3.696982
  H      -9.093299     -2.668829      5.282642
  H      -8.795223     -1.469712      4.035278
  H      -6.623488     -2.335407      4.691691
  H      -6.983010     -2.936111      3.078306
  H      -3.432078      3.128720      8.345496
  H      -2.113071      3.041444      7.159460
  H      -1.786640      2.727660      8.878056
  H      -3.250670      0.661750      8.774292
  H      -3.570632      0.974395      7.060164
  H      -0.794696      0.409141      8.260661
  H      -1.137044      0.693753      6.534523
  H      -2.292249     -3.374214      7.098399
  H       0.198653     -4.152538      6.010455
  H      -0.854672     -3.812179      4.631313
  H      -2.509395     -5.238938      7.715168
  H      -2.127615     -6.898486      7.325753
  H      -0.223194     -4.763535      8.403905
  H      -0.658353     -6.313214      9.112769
  H       1.335094     -7.077900      8.184964
  H       1.472974     -5.687155      7.118276
  H      -0.300001     -8.137291      6.611652
  H       1.227268     -7.793748      5.804829
  H      -0.845803     -7.145961      4.474943
  H       0.345409     -5.874237      4.650054
  N      -4.206826     -3.011153      5.136189
  N      -4.410979     -2.037596      5.969973
  H      -5.350878     -1.987157      6.423501
  H      -3.601973     -1.669483      6.490540
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519485365518
  N      -3.074673     -3.478798      2.487378
  C      -2.723613     -4.333893      1.340589
  C      -2.567221     -5.774599      1.771405
  N      -3.691556     -6.176838      2.641501
  C      -4.978595     -6.274540      1.932987
  C      -6.082075     -6.167644      2.957404
  N      -5.830754     -5.029259      3.861420
  Mo     -3.944648     -4.376405      4.041778
  N      -2.714000     -5.607904      5.027195
  C      -3.262568     -6.975053      4.921356
  C      -3.369165     -7.383771      3.449267
  H      -4.255709     -7.032130      5.397216
  H      -2.628093     -7.698275      5.454658
  H      -4.141066     -8.152370      3.305448
  H      -2.418576     -7.800668      3.089247
  H      -7.028352     -6.050469      2.415913
  H      -6.162133     -7.108495      3.533920
  H      -5.046606     -5.428272      1.235792
  H      -5.051149     -7.210982      1.352906
  H      -1.756407     -4.033507      0.912027
  H      -3.466501     -4.231633      0.527516
  H      -1.656099     -5.868424      2.377030
  H      -2.478564     -6.445675      0.898507
  C      -2.386223      2.966280     -0.612940
  C      -3.347212      2.256664     -1.565545
  C      -4.780950      2.200665     -1.059775
  O      -4.868873      1.564481      0.243865
  C      -4.840834      0.200416      0.234956
  O      -4.882675     -0.500258     -0.768747
  N      -4.775622     -0.262308      1.518462
  C      -4.537825     -1.652262      1.828157
  C      -3.064001     -2.004993      2.180577
  C      -2.139073     -1.645156      0.997984
  C      -0.667463     -1.645644      1.414317
  C      -0.383623     -0.486486      2.396960
  C      -1.673182     -0.015410      3.085863
  C      -2.590506     -1.193080      3.421003
  C     -10.307514      0.057534     10.443357
  C     -10.139069     -1.299295      9.760168
  C      -8.869185     -1.341529      8.935703
  O      -8.785331     -2.657995      8.318835
  C      -7.712008     -2.869489      7.526069
  O      -6.837477     -2.020433      7.322158
  N      -7.745953     -4.120579      7.002583
  C      -6.753144     -4.651173      6.088869
  C      -7.050364     -4.483841      4.567645
  C      -8.354319     -5.271732      4.264775
  C      -9.117326     -4.761940      3.038813
  C      -9.652134     -3.336862      3.282056
  C      -8.740057     -2.550045      4.243744
  C      -7.283894     -3.012255      4.131202
  C      -2.527101      2.577093      8.077737
  C      -2.825892      1.094217      7.858988
  C      -1.571138      0.331672      7.483666
  O      -1.925868     -1.070967      7.328052
  C      -1.060639     -1.830390      6.570956
  O      -0.052694     -1.407508      6.026559
  N      -1.534564     -3.098890      6.484991
  C      -0.853395     -4.101977      5.695129
  C      -1.461062     -5.508584      5.813129
  C      -1.710890     -5.880486      7.292280
  C      -0.440784     -5.811929      8.153613
  C       0.781144     -6.464313      7.460518
  C       0.357400     -7.314273      6.262277
  C      -0.380013     -6.476799      5.209753
  H      -2.711716      3.998681     -0.413406
  H      -1.372841      3.008915     -1.035662
  H      -2.324569      2.443554      0.352790
  H      -3.001830      1.231106     -1.768703
  H      -3.369670      2.774944     -2.538564
  H      -5.431119      1.664025     -1.763774
  H      -5.181557      3.209077     -0.886896
  H      -4.677620      0.432764      2.251738
  H      -4.859551     -2.238899      0.956600
  H      -5.159211     -1.937240      2.688945
  H      -2.332101     -2.281471      0.126481
  H      -2.412773     -0.632618      0.667911
  H      -0.020733     -1.568467      0.528576
  H      -0.423635     -2.610002      1.891470
  H       0.342969     -0.806546      3.158221
  H       0.072044      0.359228      1.860206
  H      -2.206104      0.703593      2.443438
  H      -1.428960      0.524436      4.013008
  H      -2.044983     -1.877602      4.084364
  H      -3.460506     -0.837960      3.991481
  H     -10.360170      0.872542      9.706156
  H      -9.467920      0.271700     11.121377
  H     -11.230937      0.083425     11.036801
  H     -11.000488     -1.504736      9.105344
  H     -10.107561     -2.103605     10.511765
  H      -7.974456     -1.185385      9.557098
  H      -8.873017     -0.579990      8.141392
  H      -8.535080     -4.697919      7.273901
  H      -6.655699     -5.729347      6.289509
  H      -5.789093     -4.192980      6.329692
  H      -8.161329     -6.351657      4.218888
  H      -9.015059     -5.132798      5.135099
  H      -9.943047     -5.448186      2.801235
  H      -8.461665     -4.758481      2.153856
  H      -9.731386     -2.807839      2.320588
  H     -10.670743     -3.383598      3.695916
  H      -9.092710     -2.667708      5.277942
  H      -8.794542     -1.473540      4.025934
  H      -6.623601     -2.336945      4.686088
  H      -6.982251     -2.943218      3.074673
  H      -3.440177      3.124328      8.347326
  H      -2.114089      3.039605      7.169074
  H      -1.798200      2.721397      8.888844
  H      -3.260202      0.655670      8.771544
  H      -3.572534      0.973354      7.056780
  H      -0.801223      0.406179      8.267264
  H      -1.138135      0.692314      6.540166
  H      -2.293553     -3.376616      7.096510
  H       0.199864     -4.149524      6.006786
  H      -0.856727     -3.811921      4.629400
  H      -2.503471     -5.242683      7.715877
  H      -2.118933     -6.901242      7.324694
  H      -0.216172     -4.763530      8.400475
  H      -0.648896     -6.313396      9.110200
  H       1.343515     -7.077208      8.179061
  H       1.479488     -5.685692      7.113293
  H      -0.291725     -8.136960      6.606772
  H       1.233691     -7.790832      5.797955
  H      -0.842270     -7.144630      4.471988
  H       0.347971     -5.871598      4.645902
  N      -4.206809     -3.012365      5.134592
  N      -4.411908     -2.037323      5.966255
  H      -5.353226     -1.984025      6.416647
  H      -3.603837     -1.669524      6.488289
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519492833784
  N      -3.075948     -3.481756      2.487597
  C      -2.726649     -4.336168      1.339773
  C      -2.569074     -5.777076      1.769749
  N      -3.691596     -6.179052      2.642281
  C      -4.979558     -6.279002      1.935983
  C      -6.081485     -6.172800      2.962130
  N      -5.830250     -5.033495      3.865163
  Mo     -3.944503     -4.379273      4.043189
  N      -2.712719     -5.609943      5.028746
  C      -3.259647     -6.977598      4.922447
  C      -3.367002     -7.385452      3.450318
  H      -4.252335     -7.036075      5.399086
  H      -2.623857     -7.700511      5.454647
  H      -4.137902     -8.155203      3.307018
  H      -2.416178     -7.801130      3.089491
  H      -7.028716     -6.057014      2.422187
  H      -6.159449     -7.113424      3.539317
  H      -5.050017     -5.433198      1.238397
  H      -5.051659     -7.215922      1.356641
  H      -1.760466     -4.035078      0.909552
  H      -3.471253     -4.233693      0.528274
  H      -1.656430     -5.870612      2.373091
  H      -2.482550     -6.448354      0.896848
  C      -2.386272      2.970261     -0.606499
  C      -3.350602      2.262910     -1.557386
  C      -4.782878      2.207299     -1.047371
  O      -4.867265      1.568460      0.255204
  C      -4.841848      0.204411      0.243243
  O      -4.887976     -0.494018     -0.761819
  N      -4.773765     -0.261212      1.525604
  C      -4.537415     -1.652198      1.831679
  C      -3.063710     -2.007477      2.181637
  C      -2.140499     -1.647911      0.997695
  C      -0.667978     -1.650942      1.410924
  C      -0.380397     -0.494071      2.395275
  C      -1.668176     -0.020809      3.086013
  C      -2.586787     -1.197132      3.421899
  C     -10.306061      0.071631     10.435475
  C     -10.139066     -1.286134      9.753781
  C      -8.870690     -1.329887      8.927100
  O      -8.787339     -2.647919      8.313495
  C      -7.714583     -2.861567      7.520729
  O      -6.840795     -2.012516      7.313455
  N      -7.747995     -4.114572      7.001798
  C      -6.754479     -4.648405      6.090586
  C      -7.050785     -4.486256      4.568747
  C      -8.354191     -5.275687      4.267844
  C      -9.117940     -4.769484      3.040885
  C      -9.653141     -3.343921      3.279979
  C      -8.740729     -2.553718      4.238544
  C      -7.284523     -3.016090      4.127494
  C      -2.535648      2.573550      8.083497
  C      -2.833006      1.091026      7.860666
  C      -1.576941      0.329820      7.486824
  O      -1.930681     -1.072851      7.329014
  C      -1.062783     -1.831168      6.573338
  O      -0.053733     -1.407027      6.031778
  N      -1.534621     -3.100062      6.485960
  C      -0.853895     -4.101233      5.693253
  C      -1.458086     -5.509066      5.811813
  C      -1.704206     -5.882506      7.291046
  C      -0.432572     -5.812650      8.149994
  C       0.788852     -6.462933      7.453899
  C       0.364097     -7.312011      6.255464
  C      -0.376681     -6.474938      5.205227
  H      -2.709771      4.002950     -0.405220
  H      -1.373830      3.011839     -1.031571
  H      -2.323097      2.446505      0.358569
  H      -3.006722      1.237337     -1.763036
  H      -3.375484      2.782581     -2.529599
  H      -5.435741      1.672702     -1.750417
  H      -5.181991      3.215741     -0.871223
  H      -4.670674      0.432014      2.259932
  H      -4.860163     -2.236239      0.958751
  H      -5.158677     -1.939056      2.691899
  H      -2.336303     -2.283083      0.125997
  H      -2.413559     -0.634628      0.669311
  H      -0.023220     -1.572731      0.523832
  H      -0.424019     -2.616489      1.885547
  H       0.346048     -0.817119      3.155439
  H       0.077241      0.351288      1.859633
  H      -2.200223      0.699471      2.444316
  H      -1.421612      0.518285      4.012961
  H      -2.041208     -1.882746      4.084016
  H      -3.455463     -0.840877      3.993618
  H     -10.358681      0.885791      9.697329
  H      -9.465741      0.285947     11.112544
  H     -11.229002      0.098852     11.029591
  H     -11.001836     -1.492369      9.100992
  H     -10.106188     -2.089414     10.506443
  H      -7.974907     -1.171639      9.546404
  H      -8.876398     -0.570600      8.130654
  H      -8.537167     -4.691088      7.274733
  H      -6.656953     -5.725833      6.295119
  H      -5.790740     -4.189335      6.330864
  H      -8.160537     -6.355638      4.224589
  H      -9.014784     -5.134985      5.137964
  H      -9.943514     -5.456696      2.805582
  H      -8.462752     -4.768138      2.155567
  H      -9.733329     -2.818280      2.316737
  H     -10.671441     -3.389666      3.694715
  H      -9.093106     -2.667926      5.273252
  H      -8.795328     -1.477937      4.017234
  H      -6.624492     -2.338967      4.680445
  H      -6.982674     -2.950101      3.070806
  H      -3.449978      3.120228      8.349949
  H      -2.118512      3.037795      7.177597
  H      -1.810563      2.716588      8.898260
  H      -3.269310      0.650292      8.771216
  H      -3.577595      0.971870      7.056271
  H      -0.808498      0.404231      8.271857
  H      -1.142634      0.692005      6.544536
  H      -2.298551     -3.377925      7.091326
  H       0.200266     -4.145794      6.002186
  H      -0.860453     -3.811106      4.627425
  H      -2.496993     -5.246610      7.716927
  H      -2.110088     -6.904192      7.323163
  H      -0.208868     -4.764207      8.397365
  H      -0.638207     -6.315225      9.106534
  H       1.353143     -7.076062      8.170754
  H       1.485900     -5.683139      7.106629
  H      -0.282496     -8.136419      6.600591
  H       1.240284     -7.786476      5.788732
  H      -0.840209     -7.143034      4.468459
  H       0.348829     -5.868357      4.639795
  N      -4.207248     -3.013437      5.133898
  N      -4.413334     -2.037070      5.963715
  H      -5.355989     -1.980710      6.410860
  H      -3.606066     -1.668569      6.486324
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519500509367
  N      -3.075972     -3.484040      2.487152
  C      -2.727290     -4.338106      1.338958
  C      -2.569219     -5.779047      1.768772
  N      -3.690845     -6.180351      2.642643
  C      -4.979173     -6.281379      1.937440
  C      -6.080237     -6.175607      2.964459
  N      -5.829114     -5.035896      3.867237
  Mo     -3.943887     -4.380571      4.043929
  N      -2.713095     -5.611341      5.030858
  C      -3.259405     -6.979091      4.923731
  C      -3.365665     -7.386320      3.451378
  H      -4.252104     -7.038086      5.400230
  H      -2.623236     -7.701864      5.455736
  H      -4.135432     -8.157155      3.307534
  H      -2.414147     -7.800954      3.091185
  H      -7.027991     -6.060376      2.425430
  H      -6.157195     -7.116023      3.542092
  H      -5.051015     -5.435818      1.239670
  H      -5.051058     -7.218534      1.358448
  H      -1.761734     -4.036342      0.907962
  H      -3.472997     -4.235758      0.528448
  H      -1.655561     -5.872698      2.370510
  H      -2.484207     -6.450414      0.895798
  C      -2.386360      2.971343     -0.602061
  C      -3.353323      2.266734     -1.552320
  C      -4.784581      2.211514     -1.039297
  O      -4.866659      1.570642      0.262415
  C      -4.842793      0.206643      0.248154
  O      -4.892052     -0.490165     -0.757879
  N      -4.771989     -0.261107      1.529617
  C      -4.536767     -1.652808      1.833125
  C      -3.062983     -2.009452      2.181332
  C      -2.141270     -1.650384      0.996253
  C      -0.667950     -1.654287      1.406748
  C      -0.377951     -0.498857      2.392201
  C      -1.664536     -0.024088      3.084122
  C      -2.583761     -1.199501      3.421163
  C     -10.302732      0.077992     10.436535
  C     -10.137239     -1.279599      9.754114
  C      -8.871210     -1.322787      8.923754
  O      -8.788321     -2.641220      8.310888
  C      -7.716545     -2.855259      7.517066
  O      -6.843760     -2.005762      7.307121
  N      -7.749711     -4.109012      6.999891
  C      -6.755072     -4.644540      6.090754
  C      -7.050566     -4.487012      4.568350
  C      -8.353560     -5.277756      4.269022
  C      -9.117592     -4.774909      3.040908
  C      -9.652846     -3.348620      3.275640
  C      -8.740461     -2.555568      4.231822
  C      -7.284211     -3.018178      4.122512
  C      -2.541086      2.571721      8.087834
  C      -2.838017      1.089341      7.863670
  C      -1.582019      0.328961      7.487967
  O      -1.935299     -1.073687      7.329682
  C      -1.064798     -1.832025      6.576600
  O      -0.053806     -1.407781      6.038572
  N      -1.535137     -3.101092      6.488416
  C      -0.855294     -4.101295      5.693778
  C      -1.457449     -5.509768      5.812374
  C      -1.701454     -5.884208      7.291502
  C      -0.429123     -5.813561      8.149306
  C       0.792463     -6.461311      7.451112
  C       0.367764     -7.310120      6.252577
  C      -0.375760     -6.473995      5.203620
  H      -2.707816      4.004293     -0.398864
  H      -1.374501      3.011842     -1.028624
  H      -2.322571      2.446128      0.362174
  H      -3.010862      1.241206     -1.760529
  H      -3.379720      2.788202     -2.523521
  H      -5.439400      1.678492     -1.741715
  H      -5.182469      3.220021     -0.860786
  H      -4.665032      0.430774      2.264665
  H      -4.860123     -2.235007      0.959183
  H      -5.158029     -1.941112      2.692834
  H      -2.338914     -2.285121      0.124637
  H      -2.414379     -0.636780      0.668846
  H      -0.025038     -1.574909      0.518429
  H      -0.423139     -2.620456      1.879608
  H       0.348170     -0.823935      3.151789
  H       0.081288      0.346191      1.857441
  H      -2.195978      0.696838      2.442659
  H      -1.416197      0.514763      4.010742
  H      -2.038012     -1.885337      4.082846
  H      -3.451569     -0.842192      3.993497
  H     -10.356620      0.892398      9.698750
  H      -9.461026      0.291863     11.112010
  H     -11.224544      0.105025     11.032393
  H     -11.001865     -1.486150      9.103897
  H     -10.101763     -2.082904     10.506649
  H      -7.973856     -1.163016      9.540349
  H      -8.880176     -0.564219      8.126669
  H      -8.538262     -4.685627      7.274420
  H      -6.656155     -5.721197      6.298598
  H      -5.792237     -4.183580      6.330896
  H      -8.159650     -6.357748      4.228324
  H      -9.014275     -5.135264      5.138748
  H      -9.943219     -5.462807      2.807769
  H      -8.462711     -4.776025      2.155341
  H      -9.732978     -2.826328      2.310578
  H     -10.671135     -3.392878      3.690535
  H      -9.093003     -2.666818      5.266771
  H      -8.795231     -1.480435      4.007394
  H      -6.624185     -2.339690      4.673767
  H      -6.982129     -2.955082      3.065703
  H      -3.455857      3.118223      8.353140
  H      -2.122466      3.036512      7.182886
  H      -1.817396      2.714451      8.903894
  H      -3.273310      0.647587      8.774200
  H      -3.583302      0.970951      7.059813
  H      -0.812609      0.403517      8.272050
  H      -1.148832      0.692285      6.545539
  H      -2.305908     -3.377860      7.085551
  H       0.199439     -4.144223      6.000863
  H      -0.863548     -3.810916      4.627868
  H      -2.494389     -5.249430      7.718581
  H      -2.106023     -6.906482      7.323072
  H      -0.206613     -4.765195      8.397923
  H      -0.633114     -6.317864      9.105288
  H       1.358427     -7.074385      8.166729
  H       1.488114     -5.680137      7.104114
  H      -0.276404     -8.136229      6.598085
  H       1.244438     -7.782290      5.784343
  H      -0.840045     -7.142821      4.468011
  H       0.347568     -5.866477      4.636476
  N      -4.208343     -3.012490      5.131573
  N      -4.416227     -2.033844      5.958588
  H      -5.360046     -1.976225      6.403011
  H      -3.610086     -1.665914      6.483362
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519508454076
  N      -3.076151     -3.484987      2.488725
  C      -2.727659     -4.338076      1.339740
  C      -2.568879     -5.779253      1.768510
  N      -3.689522     -6.180876      2.643080
  C      -4.978373     -6.281988      1.938714
  C      -6.078655     -6.177528      2.966498
  N      -5.828228     -5.037663      3.869588
  Mo     -3.943570     -4.381610      4.046028
  N      -2.713622     -5.613046      5.032844
  C      -3.258837     -6.981066      4.924047
  C      -3.363996     -7.386983      3.451316
  H      -4.251325     -7.041269      5.400697
  H      -2.621639     -7.703470      5.455380
  H      -4.132774     -8.158646      3.306489
  H      -2.411930     -7.800558      3.091411
  H      -7.027083     -6.063049      2.428559
  H      -6.154228     -7.117939      3.544266
  H      -5.051412     -5.436035      1.241547
  H      -5.050241     -7.218792      1.359121
  H      -1.762617     -4.035287      0.908506
  H      -3.474245     -4.235606      0.530051
  H      -1.654259     -5.873606      2.368603
  H      -2.485047     -6.449729      0.894693
  C      -2.387781      2.973085     -0.601444
  C      -3.356351      2.268663     -1.550230
  C      -4.786687      2.213213     -1.034586
  O      -4.866337      1.572277      0.267242
  C      -4.842947      0.208326      0.252823
  O      -4.894959     -0.488488     -0.753090
  N      -4.769626     -0.259583      1.534088
  C      -4.535970     -1.651637      1.837158
  C      -3.062162     -2.009940      2.183734
  C      -2.141320     -1.651141      0.998115
  C      -0.667282     -1.658135      1.406219
  C      -0.373681     -0.505685      2.394203
  C      -1.658774     -0.027723      3.086554
  C      -2.581024     -1.200732      3.423472
  C     -10.296875      0.089334     10.434159
  C     -10.133765     -1.269128      9.752876
  C      -8.870208     -1.313499      8.918704
  O      -8.788919     -2.632847      8.307682
  C      -7.718482     -2.848317      7.512612
  O      -6.846095     -1.999164      7.299443
  N      -7.752071     -4.103058      6.997898
  C      -6.756470     -4.641058      6.091194
  C      -7.050859     -4.488021      4.568256
  C      -8.352897     -5.280913      4.270210
  C      -9.117972     -4.781003      3.041574
  C      -9.654254     -3.354533      3.273392
  C      -8.741619     -2.558319      4.226762
  C      -7.285311     -3.020675      4.118027
  C      -2.552165      2.567193      8.092709
  C      -2.847300      1.084546      7.867798
  C      -1.590844      0.326519      7.489249
  O      -1.942017     -1.076389      7.330101
  C      -1.067344     -1.833983      6.580930
  O      -0.054194     -1.408659      6.047680
  N      -1.534920     -3.103653      6.491553
  C      -0.856416     -4.101784      5.693295
  C      -1.456170     -5.511115      5.811735
  C      -1.696709     -5.887063      7.290892
  C      -0.422822     -5.815728      8.146234
  C       0.798519     -6.460120      7.444620
  C       0.372835     -7.308745      6.246366
  C      -0.374937     -6.473616      5.199571
  H      -2.708223      4.006339     -0.398225
  H      -1.376388      3.012696     -1.029197
  H      -2.323272      2.448130      0.362878
  H      -3.014156      1.243204     -1.759209
  H      -3.384479      2.790385     -2.521235
  H      -5.442663      1.679946     -1.735737
  H      -5.184384      3.221685     -0.855480
  H      -4.660142      0.432101      2.268949
  H      -4.860896     -2.233159      0.963336
  H      -5.156810     -1.939476      2.697238
  H      -2.341207     -2.284082      0.125712
  H      -2.413068     -0.636489      0.672780
  H      -0.025991     -1.577290      0.516883
  H      -0.423012     -2.625731      1.876381
  H       0.350561     -0.835045      3.153773
  H       0.089356      0.338754      1.861798
  H      -2.187992      0.695290      2.445619
  H      -1.408337      0.509741      4.013425
  H      -2.037251     -1.887452      4.085865
  H      -3.448130     -0.840758      3.995162
  H     -10.351864      0.902994      9.695638
  H      -9.453492      0.303266     11.107506
  H     -11.217376      0.117392     11.031985
  H     -11.000338     -1.476426      9.105506
  H     -10.096104     -2.071404     10.506404
  H      -7.971085     -1.152492      9.532379
  H      -8.881909     -0.556209      8.120436
  H      -8.539946     -4.679439      7.274882
  H      -6.656907     -5.716966      6.302521
  H      -5.794330     -4.178830      6.331356
  H      -8.157885     -6.360770      4.231128
  H      -9.013647     -5.137883      5.139840
  H      -9.943264     -5.469944      2.810323
  H      -8.463758     -4.783438      2.155503
  H      -9.735746     -2.835112      2.306910
  H     -10.672041     -3.398429      3.689507
  H      -9.093845     -2.666550      5.262100
  H      -8.797136     -1.483906      3.999008
  H      -6.624709     -2.340906      4.667074
  H      -6.984142     -2.960397      3.060809
  H      -3.467769      3.112365      8.357900
  H      -2.133775      3.032890      7.188109
  H      -1.829027      2.710630      8.909117
  H      -3.280240      0.641551      8.778826
  H      -3.594000      0.965953      7.065293
  H      -0.820136      0.401730      8.272004
  H      -1.159368      0.691831      6.546701
  H      -2.317435     -3.378569      7.073927
  H       0.199098     -4.143081      5.997617
  H      -0.867249     -3.810417      4.627469
  H      -2.488874     -5.252859      7.720006
  H      -2.100460     -6.909688      7.322219
  H      -0.201884     -4.767390      8.396208
  H      -0.623969     -6.322300      9.101623
  H       1.367105     -7.073142      8.158242
  H       1.492058     -5.677212      7.097354
  H      -0.268476     -8.136605      6.592859
  H       1.249641     -7.778283      5.775693
  H      -0.840569     -7.143239      4.465571
  H       0.345568     -5.865095      4.629909
  N      -4.208168     -3.012176      5.132043
  N      -4.416517     -2.031698      5.957104
  H      -5.361325     -1.972213      6.399201
  H      -3.610987     -1.664392      6.483672
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519515629092
  N      -3.076225     -3.484615      2.487265
  C      -2.726755     -4.337778      1.338747
  C      -2.568117     -5.778597      1.768166
  N      -3.688880     -6.179989      2.642444
  C      -4.977566     -6.280315      1.937807
  C      -6.077885     -6.176120      2.965404
  N      -5.827487     -5.036479      3.868864
  Mo     -3.943194     -4.379936      4.045552
  N      -2.715893     -5.611999      5.033988
  C      -3.261485     -6.979860      4.924351
  C      -3.364042     -7.386011      3.451187
  H      -4.254394     -7.039763      5.400029
  H      -2.624788     -7.702051      5.456662
  H      -4.131590     -8.158613      3.304808
  H      -2.410817     -7.798470      3.093154
  H      -7.026276     -6.061356      2.427428
  H      -6.153817     -7.116393      3.543293
  H      -5.050280     -5.434182      1.240880
  H      -5.049725     -7.216895      1.357837
  H      -1.761541     -4.034785      0.908102
  H      -3.473089     -4.235884      0.528781
  H      -1.653482     -5.873333      2.368179
  H      -2.484115     -6.448817      0.894088
  C      -2.383238      2.968443     -0.603621
  C      -3.351949      2.265743     -1.553586
  C      -4.782806      2.211948     -1.039208
  O      -4.864405      1.571917      0.262926
  C      -4.841209      0.207960      0.249449
  O      -4.893080     -0.489603     -0.755976
  N      -4.768205     -0.259043      1.531025
  C      -4.535590     -1.651032      1.835234
  C      -3.061815     -2.009575      2.182112
  C      -2.140529     -1.651303      0.996803
  C      -0.666438     -1.658848      1.404853
  C      -0.372375     -0.507087      2.393586
  C      -1.657472     -0.027757      3.084837
  C      -2.580939     -1.199852      3.421668
  C     -10.292526      0.082731     10.445101
  C     -10.129902     -1.274916      9.762054
  C      -8.868759     -1.316700      8.923986
  O      -8.787528     -2.635191      8.311042
  C      -7.718557     -2.848770      7.513413
  O      -6.846825     -1.999098      7.299413
  N      -7.752483     -4.102654      6.996607
  C      -6.756141     -4.639589      6.090137
  C      -7.050444     -4.487044      4.567208
  C      -8.352230     -5.280730      4.269348
  C      -9.118047     -4.781281      3.040981
  C      -9.654491     -3.354710      3.272518
  C      -8.741812     -2.558107      4.225532
  C      -7.285499     -3.020140      4.116108
  C      -2.553869      2.569075      8.094166
  C      -2.850068      1.086200      7.872046
  C      -1.595526      0.328297      7.487327
  O      -1.947151     -1.074447      7.328932
  C      -1.069761     -1.833515      6.584522
  O      -0.053744     -1.409210      6.055954
  N      -1.536603     -3.103380      6.495244
  C      -0.858779     -4.101147      5.695950
  C      -1.458554     -5.510659      5.813287
  C      -1.699244     -5.887429      7.292184
  C      -0.425414     -5.816270      8.147603
  C       0.796655     -6.458289      7.445290
  C       0.371681     -7.307278      6.247053
  C      -0.377450     -6.472734      5.200481
  H      -2.702176      4.002157     -0.400395
  H      -1.371359      3.006512     -1.030364
  H      -2.320563      2.443075      0.360607
  H      -3.010834      1.239968     -1.762746
  H      -3.378560      2.788050     -2.524312
  H      -5.438583      1.678766     -1.740624
  H      -5.179721      3.220912     -0.861186
  H      -4.658533      0.433170      2.265364
  H      -4.861110     -2.233008      0.961940
  H      -5.156517     -1.937621      2.695645
  H      -2.340444     -2.283881      0.124113
  H      -2.411678     -0.636432      0.671626
  H      -0.025286     -1.577616      0.515481
  H      -0.422489     -2.626699      1.874628
  H       0.350140     -0.837957      3.154131
  H       0.092693      0.336934      1.862337
  H      -2.185703      0.695644      2.443495
  H      -1.406930      0.509526      4.011805
  H      -2.038076     -1.886517      4.084941
  H      -3.448078     -0.838894      3.992667
  H     -10.350545      0.897079      9.707577
  H      -9.447446      0.296874     11.116242
  H     -11.211368      0.109054     11.045564
  H     -10.998043     -1.482716      9.116954
  H     -10.089035     -2.077756     10.514798
  H      -7.968089     -1.155205      9.535261
  H      -8.884040     -0.558237      8.126907
  H      -8.538742     -4.680414      7.275313
  H      -6.655132     -5.715332      6.301597
  H      -5.794718     -4.176083      6.330656
  H      -8.156831     -6.360491      4.230109
  H      -9.012885     -5.138141      5.139137
  H      -9.943439     -5.470401      2.810595
  H      -8.464521     -4.784139      2.154402
  H      -9.735996     -2.835697      2.305824
  H     -10.672194     -3.398444      3.688802
  H      -9.093735     -2.666199      5.260942
  H      -8.797943     -1.483798      3.997373
  H      -6.624291     -2.340251      4.664281
  H      -6.985335     -2.960472      3.058578
  H      -3.468489      3.114294      8.362640
  H      -2.139431      3.033886      7.187288
  H      -1.827241      2.713427      8.907273
  H      -3.278039      0.643906      8.785745
  H      -3.601128      0.966682      7.073792
  H      -0.821047      0.403086      8.266428
  H      -1.168003      0.694356      6.543163
  H      -2.329153     -3.375306      7.065066
  H       0.196621     -4.143046      6.000292
  H      -0.869064     -3.808792      4.630272
  H      -2.490987     -5.252810      7.721348
  H      -2.103371     -6.909916      7.322978
  H      -0.205804     -4.768013      8.398993
  H      -0.625988     -6.324614      9.102173
  H       1.366443     -7.070870      8.158347
  H       1.488781     -5.674166      7.098038
  H      -0.268889     -8.135754      6.593326
  H       1.249071     -7.775496      5.776181
  H      -0.842823     -7.142936      4.466876
  H       0.342233     -5.863871      4.630054
  N      -4.210109     -3.008083      5.127751
  N      -4.420947     -2.025671      5.950066
  H      -5.365749     -1.968163      6.392338
  H      -3.616429     -1.656564      6.477292
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519521305595
  N      -3.075780     -3.483819      2.488784
  C      -2.726132     -4.336538      1.339947
  C      -2.567293     -5.777358      1.768830
  N      -3.688061     -6.179617      2.642455
  C      -4.976941     -6.278537      1.937611
  C      -6.077471     -6.175087      2.964989
  N      -5.827301     -5.035970      3.869223
  Mo     -3.943099     -4.379799      4.046547
  N      -2.716459     -5.612217      5.034220
  C      -3.261777     -6.980257      4.923643
  C      -3.363648     -7.386155      3.450261
  H      -4.254722     -7.040704      5.399059
  H      -2.624760     -7.702053      5.456040
  H      -4.131087     -8.158673      3.303045
  H      -2.410223     -7.798384      3.092564
  H      -7.025761     -6.060039      2.426829
  H      -6.153598     -7.115632      3.542351
  H      -5.049039     -5.431635      1.241609
  H      -5.049553     -7.214409      1.356524
  H      -1.760835     -4.033524      0.909513
  H      -3.472271     -4.234533      0.529830
  H      -1.652843     -5.872532      2.369075
  H      -2.482711     -6.446796      0.894148
  C      -2.384120      2.966924     -0.604386
  C      -3.352147      2.263026     -1.554180
  C      -4.783262      2.209299     -1.040579
  O      -4.865438      1.570792      0.262263
  C      -4.841249      0.206796      0.250481
  O      -4.892509     -0.492029     -0.754114
  N      -4.768092     -0.258566      1.532598
  C      -4.535419     -1.650218      1.838504
  C      -3.061269     -2.008770      2.184085
  C      -2.140667     -1.650354      0.998217
  C      -0.666109     -1.659009      1.404767
  C      -0.370283     -0.508544      2.394529
  C      -1.654529     -0.028005      3.086307
  C      -2.579564     -1.198913      3.423205
  C     -10.292430      0.086656     10.442630
  C     -10.128901     -1.272049      9.761886
  C      -8.868016     -1.313960      8.923438
  O      -8.786162     -2.633031      8.311833
  C      -7.717586     -2.846520      7.513529
  O      -6.846299     -1.996718      7.298339
  N      -7.751666     -4.100480      6.996940
  C      -6.755523     -4.637645      6.090434
  C      -7.050165     -4.486346      4.567368
  C      -8.351875     -5.280793      4.270530
  C      -9.118476     -4.782392      3.042211
  C      -9.655161     -3.355814      3.273174
  C      -8.741978     -2.557881      4.224712
  C      -7.285800     -3.020107      4.114681
  C      -2.558843      2.566680      8.095579
  C      -2.854470      1.083468      7.874647
  C      -1.600135      0.326579      7.487585
  O      -1.951207     -1.076206      7.328509
  C      -1.070518     -1.835605      6.588627
  O      -0.051861     -1.411383      6.065236
  N      -1.536377     -3.105745      6.498372
  C      -0.859214     -4.101573      5.696171
  C      -1.458302     -5.511559      5.812578
  C      -1.697592     -5.889755      7.291500
  C      -0.422878     -5.818464      8.145612
  C       0.799232     -6.458387      7.441623
  C       0.373733     -7.307267      6.243416
  C      -0.377512     -6.472681      5.198130
  H      -2.703525      4.000704     -0.402250
  H      -1.372080      3.004942     -1.030748
  H      -2.321695      2.442473      0.360359
  H      -3.010556      1.237189     -1.762249
  H      -3.378408      2.784519     -2.525358
  H      -5.438392      1.675034     -1.741781
  H      -5.180659      3.218317     -0.863972
  H      -4.659885      0.434659      2.266204
  H      -4.862707     -2.233378      0.966677
  H      -5.155034     -1.934903      2.700506
  H      -2.341504     -2.282179      0.125172
  H      -2.411306     -0.635120      0.673796
  H      -0.026031     -1.577134      0.514687
  H      -0.422129     -2.627486      1.873222
  H       0.351514     -0.841395      3.154925
  H       0.096082      0.335353      1.864270
  H      -2.182570      0.696233      2.445710
  H      -1.402996      0.508542      4.013459
  H      -2.037856     -1.885968      4.087122
  H      -3.446178     -0.836515      3.994079
  H     -10.351812      0.899657      9.703736
  H      -9.447136      0.302856     11.112841
  H     -11.210889      0.113117     11.043687
  H     -10.996968     -1.481694      9.117283
  H     -10.087156     -2.073537     10.515996
  H      -7.967213     -1.151340      9.534254
  H      -8.884013     -0.556180      8.125707
  H      -8.536508     -4.678984      7.278087
  H      -6.654682     -5.713293      6.302414
  H      -5.793902     -4.174128      6.330225
  H      -8.155944     -6.360460      4.231774
  H      -9.012242     -5.138015      5.140539
  H      -9.943915     -5.471838      2.812964
  H      -8.465600     -4.785959      2.155164
  H      -9.737785     -2.837430      2.306246
  H     -10.672445     -3.399764      3.690459
  H      -9.093367     -2.664371      5.260437
  H      -8.798270     -1.483952      3.994829
  H      -6.623794     -2.339697      4.661284
  H      -6.986773     -2.961917      3.056732
  H      -3.473314      3.111024      8.366332
  H      -2.147347      3.031660      7.187454
  H      -1.830090      2.711807      8.906619
  H      -3.280195      0.641152      8.789385
  H      -3.607224      0.962903      7.078149
  H      -0.824544      0.401053      8.265592
  H      -1.173937      0.693559      6.543131
  H      -2.338953     -3.375085      7.054982
  H       0.196299     -4.143742      5.999675
  H      -0.870517     -3.807800      4.630845
  H      -2.488427     -5.254934      7.721901
  H      -2.101839     -6.912140      7.322258
  H      -0.204504     -4.770099      8.397593
  H      -0.621924     -6.327952      9.099890
  H       1.370670     -7.070678      8.153586
  H       1.489826     -5.673220      7.093720
  H      -0.266234     -8.136200      6.589715
  H       1.250975     -7.774542      5.771415
  H      -0.842786     -7.142962      4.464598
  H       0.341260     -5.863017      4.627276
  N      -4.209544     -3.007226      5.128080
  N      -4.420345     -2.023920      5.949617
  H      -5.365146     -1.967251      6.392233
  H      -3.616064     -1.654959      6.477774
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519525270970
  N      -3.076632     -3.483508      2.487962
  C      -2.727236     -4.336485      1.339256
  C      -2.568318     -5.777053      1.768440
  N      -3.689036     -6.179585      2.642000
  C      -4.978036     -6.278309      1.937317
  C      -6.078610     -6.174666      2.964646
  N      -5.828264     -5.035488      3.868571
  Mo     -3.943906     -4.379269      4.045788
  N      -2.717288     -5.610930      5.033534
  C      -3.262308     -6.979269      4.923261
  C      -3.364232     -7.385931      3.449932
  H      -4.255352     -7.039833      5.398445
  H      -2.625219     -7.700531      5.456227
  H      -4.131610     -8.158529      3.302913
  H      -2.410713     -7.797998      3.092328
  H      -7.026816     -6.059659      2.426277
  H      -6.154910     -7.115190      3.542038
  H      -5.049788     -5.431383      1.241321
  H      -5.050883     -7.214143      1.356187
  H      -1.761846     -4.034023      0.908589
  H      -3.473162     -4.234551      0.528944
  H      -1.654138     -5.871826      2.369202
  H      -2.483092     -6.446668      0.893949
  C      -2.378968      2.965129     -0.603586
  C      -3.346615      2.262047     -1.554367
  C      -4.778354      2.209599     -1.042452
  O      -4.862636      1.571627      0.260521
  C      -4.838523      0.207566      0.249366
  O      -4.888760     -0.491606     -0.755037
  N      -4.767076     -0.257251      1.531750
  C      -4.534974     -1.648890      1.838435
  C      -3.060919     -2.008596      2.183486
  C      -2.139989     -1.650819      0.997554
  C      -0.665403     -1.661216      1.404178
  C      -0.368222     -0.511197      2.394038
  C      -1.651926     -0.029252      3.085661
  C      -2.578309     -1.199172      3.422421
  C     -10.292023      0.083062     10.444474
  C     -10.127692     -1.275981      9.764595
  C      -8.866432     -1.317844      8.926762
  O      -8.784379     -2.636811      8.315017
  C      -7.716401     -2.849599      7.515656
  O      -6.845342     -1.999607      7.300490
  N      -7.750778     -4.103161      6.998159
  C      -6.755165     -4.639396      6.090660
  C      -7.050614     -4.486560      4.567854
  C      -8.352415     -5.281028      4.271175
  C      -9.119799     -4.781962      3.043581
  C      -9.656624     -3.355730      3.276107
  C      -8.743268     -2.558341      4.228006
  C      -7.287067     -3.020075      4.116604
  C      -2.561160      2.568540      8.094676
  C      -2.857197      1.085232      7.874724
  C      -1.603735      0.328537      7.484548
  O      -1.955701     -1.074053      7.324633
  C      -1.072428     -1.834604      6.589263
  O      -0.051423     -1.411078      6.069991
  N      -1.538127     -3.104870      6.498632
  C      -0.860656     -4.099811      5.695514
  C      -1.459153     -5.510172      5.812049
  C      -1.698441     -5.888230      7.291148
  C      -0.423500     -5.816443      8.144973
  C       0.798836     -6.456010      7.441171
  C       0.373265     -7.305564      6.243394
  C      -0.378338     -6.471266      5.197965
  H      -2.698149      3.998948     -0.401282
  H      -1.366649      3.002925     -1.029302
  H      -2.317346      2.440334      0.361024
  H      -3.005637      1.235954     -1.762164
  H      -3.371397      2.783647     -2.525536
  H      -5.433079      1.675738     -1.744345
  H      -5.175175      3.218966     -0.866541
  H      -4.660828      0.436324      2.265300
  H      -4.863568     -2.232562      0.967461
  H      -5.153989     -1.932036      2.701387
  H      -2.341400     -2.282328      0.124420
  H      -2.409367     -0.635314      0.673032
  H      -0.025281     -1.580138      0.514052
  H      -0.422537     -2.630029      1.872513
  H       0.353010     -0.845103      3.154567
  H       0.099120      0.332245      1.863941
  H      -2.179720      0.695360      2.445281
  H      -1.400094      0.507030      4.012875
  H      -2.037360     -1.886931      4.086355
  H      -3.444400     -0.835945      3.993521
  H     -10.352259      0.895525      9.705060
  H      -9.446711      0.300396     11.114308
  H     -11.210282      0.109386     11.045853
  H     -10.995348     -1.486214      9.119623
  H     -10.086117     -2.077064     10.519130
  H      -7.965842     -1.155569      9.538009
  H      -8.881874     -0.559822      8.129241
  H      -8.534360     -4.682610      7.280845
  H      -6.654864     -5.715398      6.301148
  H      -5.793009     -4.176647      6.330014
  H      -8.156036     -6.360599      4.231519
  H      -9.012290     -5.138989      5.141669
  H      -9.945260     -5.471424      2.814469
  H      -8.467482     -4.784965      2.156135
  H      -9.739739     -2.836072      2.309905
  H     -10.673753     -3.400521      3.693697
  H      -9.094072     -2.665705      5.263857
  H      -8.799827     -1.484258      3.998944
  H      -6.625083     -2.339636      4.663190
  H      -6.988669     -2.961074      3.058500
  H      -3.474669      3.112459      8.369477
  H      -2.153838      3.033860      7.184857
  H      -1.828878      2.713607      8.902531
  H      -3.280556      0.642903      8.790556
  H      -3.612024      0.964356      7.080222
  H      -0.826641      0.401927      8.261104
  H      -1.179424      0.696171      6.539514
  H      -2.347926     -3.371744      7.045712
  H       0.194687     -4.141589      5.999348
  H      -0.872183     -3.806138      4.630155
  H      -2.488774     -5.252875      7.721591
  H      -2.102860     -6.910488      7.322526
  H      -0.205825     -4.767842      8.396572
  H      -0.622249     -6.325714      9.099432
  H       1.370913     -7.067449      8.153317
  H       1.488754     -5.670699      7.092249
  H      -0.267281     -8.133949      6.590003
  H       1.250195     -7.773428      5.771497
  H      -0.843229     -7.141976      4.464562
  H       0.340574     -5.861715      4.627087
  N      -4.210631     -3.005257      5.125289
  N      -4.422073     -2.020939      5.945386
  H      -5.365896     -1.966408      6.390582
  H      -3.617855     -1.649642      6.472231
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519528000944
  N      -3.077261     -3.483580      2.488595
  C      -2.728239     -4.336535      1.339775
  C      -2.569117     -5.777100      1.768778
  N      -3.689867     -6.179987      2.642224
  C      -4.978927     -6.278984      1.937717
  C      -6.079598     -6.175112      2.965038
  N      -5.829251     -5.035787      3.868612
  Mo     -3.944774     -4.379773      4.046018
  N      -2.717174     -5.610525      5.033171
  C      -3.261838     -6.979158      4.923357
  C      -3.364575     -7.386178      3.450214
  H      -4.254834     -7.039902      5.398664
  H      -2.624482     -7.700007      5.456480
  H      -4.132267     -8.158574      3.303821
  H      -2.411333     -7.798510      3.092140
  H      -7.027678     -6.060237      2.426402
  H      -6.155913     -7.115688      3.542374
  H      -5.050547     -5.432150      1.241578
  H      -5.051784     -7.214923      1.356768
  H      -1.762878     -4.034409      0.908755
  H      -3.474117     -4.234342      0.529442
  H      -1.655168     -5.871368      2.369998
  H      -2.483404     -6.446919      0.894527
  C      -2.376362      2.963401     -0.602362
  C      -3.343111      2.260173     -1.553930
  C      -4.775464      2.208286     -1.043714
  O      -4.861525      1.570854      0.259413
  C      -4.837030      0.206758      0.248862
  O      -4.885057     -0.492756     -0.755393
  N      -4.767590     -0.257545      1.531530
  C      -4.535313     -1.648969      1.839033
  C      -3.061266     -2.008713      2.184108
  C      -2.140290     -1.650807      0.998126
  C      -0.665737     -1.661158      1.404888
  C      -0.368624     -0.510949      2.394532
  C      -1.652407     -0.029134      3.086060
  C      -2.578545     -1.199220      3.422950
  C     -10.294250      0.082900     10.443310
  C     -10.128495     -1.276453      9.764413
  C      -8.866395     -1.318232      8.927936
  O      -8.783695     -2.637234      8.316279
  C      -7.715771     -2.849835      7.516717
  O      -6.844820     -1.999728      7.301625
  N      -7.750346     -4.103332      6.999053
  C      -6.755195     -4.639498      6.091063
  C      -7.051131     -4.486484      4.568237
  C      -8.353271     -5.280536      4.272043
  C      -9.120635     -4.781557      3.044391
  C      -9.657237     -3.355354      3.276969
  C      -8.743650     -2.557997      4.228683
  C      -7.287494     -3.019930      4.117131
  C      -2.561349      2.569183      8.095257
  C      -2.857744      1.085903      7.875660
  C      -1.604759      0.328938      7.484352
  O      -1.958116     -1.073312      7.323039
  C      -1.072702     -1.834792      6.591162
  O      -0.049099     -1.412174      6.076319
  N      -1.538597     -3.104908      6.499468
  C      -0.861380     -4.098644      5.694565
  C      -1.458616     -5.509541      5.811091
  C      -1.696806     -5.888362      7.290213
  C      -0.421193     -5.816473      8.143121
  C       0.800818     -6.455553      7.438308
  C       0.374556     -7.304599      6.240405
  C      -0.377596     -6.469642      5.195946
  H      -2.696027      3.997114     -0.400257
  H      -1.363758      3.001527     -1.027368
  H      -2.315243      2.438625      0.362292
  H      -3.002140      1.233939     -1.761017
  H      -3.366680      2.781435     -2.525320
  H      -5.429508      1.674462     -1.746273
  H      -5.172243      3.217808     -0.868574
  H      -4.664190      0.436349      2.265169
  H      -4.864100     -2.233369      0.968626
  H      -5.154104     -1.931311      2.702433
  H      -2.341662     -2.282385      0.125049
  H      -2.409698     -0.635360      0.673487
  H      -0.025551     -1.580337      0.514768
  H      -0.422786     -2.629953      1.873216
  H       0.352823     -0.844561      3.154991
  H       0.098371      0.332511      1.864154
  H      -2.180712      0.695034      2.445589
  H      -1.400951      0.507580      4.013139
  H      -2.037431     -1.886994      4.086747
  H      -3.444578     -0.836158      3.994193
  H     -10.355059      0.894774      9.703298
  H      -9.449322      0.301556     11.113213
  H     -11.212634      0.108956     11.044512
  H     -10.995407     -1.487417      9.118675
  H     -10.087357     -2.077135     10.519399
  H      -7.966375     -1.156005      9.540046
  H      -8.880962     -0.560213      8.130390
  H      -8.533227     -4.683205      7.282769
  H      -6.655436     -5.715646      6.301049
  H      -5.792607     -4.177194      6.329794
  H      -8.157049     -6.360155      4.232729
  H      -9.012885     -5.137916      5.142630
  H      -9.946200     -5.470950      2.815448
  H      -8.468332     -4.784778      2.156946
  H      -9.740583     -2.835390      2.310946
  H     -10.674320     -3.400285      3.694693
  H      -9.094150     -2.665288      5.264673
  H      -8.799927     -1.483914      3.999623
  H      -6.625728     -2.339194      4.663543
  H      -6.988930     -2.961053      3.059037
  H      -3.474041      3.112922      8.373085
  H      -2.156889      3.034907      7.184378
  H      -1.826575      2.713919      8.900921
  H      -3.280353      0.643560      8.791836
  H      -3.613262      0.965010      7.081804
  H      -0.827385      0.400912      8.260694
  H      -1.180859      0.697142      6.539379
  H      -2.354310     -3.369683      7.038717
  H       0.194089     -4.139483      5.997806
  H      -0.874264     -3.804802      4.629245
  H      -2.486768     -5.253388      7.721756
  H      -2.100718     -6.910822      7.321585
  H      -0.203782     -4.767847      8.394815
  H      -0.619226     -6.325944      9.097626
  H       1.373736     -7.066835      8.149882
  H       1.490165     -5.669971      7.088781
  H      -0.266067     -8.132999      6.586938
  H       1.250959     -7.772591      5.767679
  H      -0.842334     -7.139931      4.462050
  H       0.341089     -5.859343      4.625585
  N      -4.211426     -3.005040      5.124770
  N      -4.423244     -2.020480      5.944495
  H      -5.366655     -1.967051      6.390670
  H      -3.619145     -1.647319      6.470132
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519530058285
  N      -3.077304     -3.484691      2.488085
  C      -2.728523     -4.338123      1.339595
  C      -2.569728     -5.778551      1.769173
  N      -3.690890     -6.180788      2.642511
  C      -4.979705     -6.280490      1.937794
  C      -6.080640     -6.175891      2.964867
  N      -5.830313     -5.036243      3.867885
  Mo     -3.945827     -4.380098      4.045401
  N      -2.717717     -5.609894      5.033205
  C      -3.262360     -6.978654      4.924312
  C      -3.365687     -7.386459      3.451465
  H      -4.255393     -7.039010      5.399648
  H      -2.625073     -7.699221      5.457855
  H      -4.133920     -8.158502      3.306024
  H      -2.412847     -7.799601      3.093221
  H      -7.028564     -6.061128      2.425921
  H      -6.157138     -7.116327      3.542444
  H      -5.051221     -5.434125      1.241041
  H      -5.052344     -7.216860      1.357535
  H      -1.763117     -4.036459      0.908324
  H      -3.474340     -4.235880      0.529194
  H      -1.656080     -5.872237      2.370930
  H      -2.483756     -6.449132      0.895582
  C      -2.373659      2.964284     -0.599652
  C      -3.340765      2.262378     -1.551819
  C      -4.773091      2.210472     -1.041512
  O      -4.859349      1.572026      0.261116
  C      -4.834731      0.207936      0.249514
  O      -4.882147     -0.490774     -0.755315
  N      -4.766000     -0.257386      1.531851
  C      -4.534257     -1.649041      1.838570
  C      -3.060349     -2.009885      2.183303
  C      -2.139395     -1.652865      0.997019
  C      -0.664803     -1.663825      1.403636
  C      -0.366930     -0.513282      2.392641
  C      -1.650332     -0.030879      3.084452
  C      -2.576572     -1.200673      3.421951
  C     -10.292891      0.079989     10.446279
  C     -10.127461     -1.278911      9.766421
  C      -8.865077     -1.320761      8.930426
  O      -8.783062     -2.639265      8.317602
  C      -7.715616     -2.851547      7.517387
  O      -6.844722     -2.001354      7.302457
  N      -7.750637     -4.104716      6.998962
  C      -6.755676     -4.640520      6.090613
  C      -7.051933     -4.486917      4.567827
  C      -8.354193     -5.280654      4.271620
  C      -9.121320     -4.781587      3.043867
  C      -9.657884     -3.355426      3.276514
  C      -8.744586     -2.558517      4.228812
  C      -7.288270     -3.020107      4.117440
  C      -2.562315      2.571379      8.093874
  C      -2.859108      1.088179      7.874426
  C      -1.606858      0.331068      7.480933
  O      -1.961472     -1.070910      7.319053
  C      -1.074036     -1.833601      6.590724
  O      -0.048357     -1.411968      6.079143
  N      -1.540066     -3.103577      6.498718
  C      -0.862791     -4.097249      5.693759
  C      -1.459196     -5.508326      5.811233
  C      -1.697275     -5.886383      7.290461
  C      -0.421596     -5.814021      8.143291
  C       0.800373     -6.453428      7.438700
  C       0.374019     -7.302995      6.241251
  C      -0.377969     -6.468446      5.196451
  H      -2.693425      3.997626     -0.395797
  H      -1.361285      3.003266     -1.025129
  H      -2.311898      2.438069      0.364175
  H      -3.000186      1.236255     -1.760061
  H      -3.364288      2.784652     -2.522669
  H      -5.427403      1.677557     -1.744516
  H      -5.169520      3.219973     -0.865450
  H      -4.664571      0.435907      2.266320
  H      -4.863271     -2.233059      0.967985
  H      -5.153152     -1.931459      2.701876
  H      -2.341267     -2.284781      0.124318
  H      -2.408406     -0.637464      0.671994
  H      -0.024667     -1.583816      0.513393
  H      -0.422184     -2.632553      1.872271
  H       0.355011     -0.846607      3.152774
  H       0.099933      0.329810      1.861539
  H      -2.178697      0.693039      2.443782
  H      -1.398651      0.506286      4.011203
  H      -2.035301     -1.888685      4.085375
  H      -3.442210     -0.837263      3.993516
  H     -10.353785      0.892348      9.706803
  H      -9.447761      0.298134     11.116104
  H     -11.211081      0.105829     11.047778
  H     -10.994276     -1.488954      9.120250
  H     -10.086995     -2.080216     10.520793
  H      -7.965161     -1.159785      9.543015
  H      -8.878724     -0.562064      8.133512
  H      -8.533084     -4.684962      7.283084
  H      -6.655882     -5.716787      6.299989
  H      -5.792998     -4.178246      6.329189
  H      -8.158098     -6.360305      4.232389
  H      -9.013743     -5.137773      5.142195
  H      -9.946843     -5.470963      2.814722
  H      -8.468781     -4.784750      2.156592
  H      -9.740800     -2.835079      2.310652
  H     -10.675177     -3.400396      3.693739
  H      -9.095091     -2.666636      5.264736
  H      -8.800889     -1.484263      4.000581
  H      -6.627213     -2.339227      4.664473
  H      -6.989048     -2.960556      3.059556
  H      -3.474072      3.114906      8.375152
  H      -2.160987      3.037690      7.181914
  H      -1.824853      2.715737      8.897167
  H      -3.280285      0.645620      8.791152
  H      -3.615851      0.967611      7.081680
  H      -0.828395      0.402160      8.256203
  H      -1.184351      0.699740      6.535515
  H      -2.360233     -3.366361      7.032190
  H       0.192715     -4.136748      5.996900
  H      -0.876295     -3.804467      4.628095
  H      -2.487166     -5.251377      7.721951
  H      -2.100803     -6.909005      7.322294
  H      -0.204236     -4.765315      8.394641
  H      -0.619685     -6.323115      9.097990
  H       1.373525     -7.064116      8.150592
  H       1.489620     -5.667984      7.088589
  H      -0.266614     -8.131187      6.588313
  H       1.250197     -7.771488      5.768579
  H      -0.842744     -7.139099      4.462880
  H       0.340706     -5.858341      4.625921
  N      -4.212852     -3.004144      5.122493
  N      -4.425101     -2.018323      5.940745
  H      -5.367751     -1.966383      6.388746
  H      -3.621011     -1.644091      6.465628
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5679164-zPK4/orca E -6562.519530724801
  N      -3.077177     -3.485046      2.488602
  C      -2.728105     -4.338634      1.340339
  C      -2.569747     -5.779069      1.770139
  N      -3.691506     -6.180807      2.642998
  C      -4.979916     -6.280960      1.937695
  C      -6.081249     -6.175902      2.964380
  N      -5.831130     -5.036090      3.867172
  Mo     -3.946641     -4.380164      4.045580
  N      -2.717870     -5.609471      5.033497
  C      -3.262742     -6.978192      4.925160
  C      -3.366730     -7.386289      3.452511
  H      -4.255696     -7.038096      5.400751
  H      -2.625509     -7.698788      5.458723
  H      -4.135641     -8.157803      3.307833
  H      -2.414420     -7.800381      3.093928
  H      -7.029001     -6.061170      2.425129
  H      -6.157947     -7.116267      3.542068
  H      -5.051254     -5.434951      1.240475
  H      -5.052249     -7.217651      1.357941
  H      -1.762539     -4.037082      0.909347
  H      -3.473687     -4.236229      0.529730
  H      -1.656419     -5.872587      2.372381
  H      -2.483574     -6.450034      0.896899
  C      -2.372662      2.964380     -0.600619
  C      -3.339034      2.262032     -1.553200
  C      -4.771566      2.209571     -1.043509
  O      -4.858235      1.571313      0.259190
  C      -4.832878      0.207265      0.247803
  O      -4.878671     -0.491638     -0.756965
  N      -4.765167     -0.257897      1.530245
  C      -4.533748     -1.649413      1.837529
  C      -3.060096     -2.010221      2.183412
  C      -2.138405     -1.653455      0.997665
  C      -0.664157     -1.664008      1.405410
  C      -0.367260     -0.512788      2.393896
  C      -1.651263     -0.030621      3.084819
  C      -2.577076     -1.200725      3.422243
  C     -10.291498      0.077614     10.449859
  C     -10.126702     -1.280638      9.768577
  C      -8.864276     -1.322371      8.932645
  O      -8.783153     -2.640225      8.318255
  C      -7.716017     -2.852325      7.517629
  O      -6.844783     -2.002343      7.303174
  N      -7.751620     -4.105121      6.998308
  C      -6.756614     -4.640807      6.089943
  C      -7.052748     -4.486761      4.567147
  C      -8.355030     -5.280188      4.270541
  C      -9.121666     -4.780774      3.042634
  C      -9.658370     -3.354719      3.275558
  C      -8.745319     -2.558332      4.228447
  C      -7.288868     -3.019695      4.117348
  C      -2.561944      2.572528      8.093968
  C      -2.859117      1.089365      7.874985
  C      -1.607547      0.332052      7.479637
  O      -1.963151     -1.069640      7.317163
  C      -1.074168     -1.833163      6.591360
  O      -0.046707     -1.412281      6.082684
  N      -1.540262     -3.103011      6.498861
  C      -0.863349     -4.096619      5.693482
  C      -1.459233     -5.507751      5.811378
  C      -1.696866     -5.885625      7.290571
  C      -0.420908     -5.813555      8.143009
  C       0.800614     -6.453380      7.437981
  C       0.373661     -7.302732      6.240658
  C      -0.378101     -6.467806      5.196138
  H      -2.693268      3.997405     -0.396465
  H      -1.360234      3.004307     -1.025880
  H      -2.310651      2.437894      0.363043
  H      -2.997959      1.236038     -1.761234
  H      -3.362350      2.784233     -2.524090
  H      -5.425361      1.676303     -1.746728
  H      -5.168475      3.218948     -0.867802
  H      -4.666356      0.435455      2.265002
  H      -4.861923     -2.233794      0.966857
  H      -5.153417     -1.931657      2.700318
  H      -2.339662     -2.285647      0.125040
  H      -2.407495     -0.638179      0.672298
  H      -0.023239     -1.584452      0.515685
  H      -0.421763     -2.632454      1.874757
  H       0.354695     -0.845191      3.154410
  H       0.099367      0.330183      1.862374
  H      -2.179388      0.692770      2.443382
  H      -1.400409      0.507215      4.011409
  H      -2.035702     -1.888448      4.085839
  H      -3.443164     -0.837560      3.993231
  H     -10.352513      0.890704      9.711199
  H      -9.446010      0.294911     11.119513
  H     -11.209399      0.103062     11.051811
  H     -10.993607     -1.489552      9.122161
  H     -10.086713     -2.082773     10.522104
  H      -7.964315     -1.162759      9.545516
  H      -8.877302     -0.562766      8.136595
  H      -8.534195     -4.685356      7.282096
  H      -6.656640     -5.717106      6.299055
  H      -5.794082     -4.178340      6.328767
  H      -8.159186     -6.359886      4.231291
  H      -9.014722     -5.137193      5.140983
  H      -9.947012     -5.470123      2.812781
  H      -8.468640     -4.783458      2.155712
  H      -9.741008     -2.834088      2.309821
  H     -10.675804     -3.399767      3.692435
  H      -9.095897     -2.667292      5.264271
  H      -8.801670     -1.483899      4.001070
  H      -6.628339     -2.338883      4.665059
  H      -6.989051     -2.959520      3.059677
  H      -3.472871      3.115900      8.378215
  H      -2.163395      3.039164      7.180958
  H      -1.822123      2.716820      8.895120
  H      -3.278990      0.646832      8.792312
  H      -3.616934      0.968924      7.083247
  H      -0.828178      0.402297      8.254046
  H      -1.186042      0.701284      6.533970
  H      -2.364398     -3.364113      7.027066
  H       0.192289     -4.135168      5.996181
  H      -0.877546     -3.804258      4.627640
  H      -2.486461     -5.250583      7.722430
  H      -2.100265     -6.908327      7.322427
  H      -0.203095     -4.764958      8.394366
  H      -0.618924     -6.322627      9.097737
  H       1.373850     -7.064194      8.149712
  H       1.490031     -5.668111      7.087764
  H      -0.266894     -8.130887      6.587948
  H       1.249530     -7.771480      5.767608
  H      -0.843210     -7.138067      4.462400
  H       0.340586     -5.857604      4.625780
  N      -4.213850     -3.003833      5.122184
  N      -4.426527     -2.017840      5.940164
  H      -5.368859     -1.966658      6.388777
  H      -3.622395     -1.642059      6.463843
