110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.826567826397
  N      -2.624290     -3.625559      2.676989
  C      -1.967780     -4.624053      1.856879
  C      -2.337717     -6.032804      2.302524
  N      -3.740688     -6.076285      2.665645
  C      -4.597986     -5.971560      1.503359
  C      -5.995413     -5.532911      1.922124
  N      -5.951438     -4.513146      2.953075
  Mo     -4.108438     -4.404432      3.871636
  N      -3.243076     -5.670280      5.225182
  C      -3.364674     -7.062996      4.857138
  C      -4.048637     -7.224521      3.494989
  H      -3.948654     -7.637534      5.601824
  H      -2.381130     -7.559996      4.794693
  H      -5.130833     -7.249585      3.630713
  H      -3.733505     -8.168434      3.018980
  H      -6.493218     -5.171534      1.007048
  H      -6.568295     -6.422309      2.249661
  H      -4.179052     -5.195760      0.860651
  H      -4.641445     -6.918009      0.938152
  H      -0.869541     -4.551864      1.928285
  H      -2.209368     -4.506354      0.784123
  H      -1.764224     -6.264298      3.198454
  H      -2.094808     -6.770575      1.519997
  C      -2.446742     -2.284469      2.128772
  C      -0.988859     -1.974836      1.701907
  C       0.060289     -2.104019      2.805311
  C       1.457693     -1.823432      2.250962
  C       2.562541     -2.067275      3.264261
  Cl      2.786220     -3.823436      3.565367
  C      -2.917524     -1.260635      3.169534
  C      -3.000260      0.177135      2.665179
  C      -3.953837      0.267899      1.479941
  C      -3.513474     -0.687379      0.377574
  C      -3.378398     -2.117696      0.893109
  C      -7.290861     -4.215066      3.437794
  C      -7.790620     -5.342318      4.398315
  C      -6.823625     -5.587490      5.550992
  C      -6.935166     -6.989906      6.149261
  C      -8.269684     -7.191937      6.848275
  Cl     -8.340613     -8.810373      7.623813
  C      -7.336365     -2.891117      4.219080
  C      -6.984379     -1.707715      3.325795
  C      -7.999617     -1.575302      2.196655
  C      -8.044393     -2.875052      1.401839
  C      -8.358566     -4.051226      2.322991
  C      -2.595875     -5.436249      6.516107
  C      -3.696084     -5.495300      7.616136
  C      -3.318854     -5.053679      9.028533
  C      -4.528400     -5.120361      9.962399
  C      -4.198146     -4.684916     11.379869
  Cl     -3.058667     -5.830054     12.168041
  C      -1.489758     -6.458850      6.872956
  C      -0.251525     -6.238224      6.009905
  C       0.448746     -4.932058      6.401219
  C      -0.529722     -3.971795      7.077919
  C      -1.923011     -4.041082      6.456398
  H      -0.712317     -2.626595      0.870603
  H      -0.954630     -0.954983      1.319585
  H       0.027796     -3.104477      3.237704
  H      -0.147930     -1.391368      3.603959
  H       1.638861     -2.442747      1.369391
  H       1.519204     -0.777390      1.939485
  H       2.331764     -1.616708      4.228879
  H       3.523936     -1.703699      2.902493
  H      -3.917758     -1.586253      3.448002
  H      -2.266745     -1.315666      4.042877
  H      -2.015144      0.545825      2.374398
  H      -3.359732      0.817722      3.474721
  H      -3.985331      1.290525      1.095504
  H      -4.960552      0.000538      1.805942
  H      -2.561235     -0.351182     -0.039157
  H      -4.244089     -0.672607     -0.436579
  H      -3.021119     -2.742954      0.070999
  H      -4.360332     -2.495223      1.198292
  H      -8.776768     -5.065193      4.774950
  H      -7.912103     -6.263083      3.822734
  H      -7.003683     -4.859239      6.344256
  H      -5.795850     -5.429593      5.163861
  H      -6.133715     -7.137383      6.874673
  H      -6.821576     -7.744602      5.367736
  H      -9.103441     -7.152284      6.149555
  H      -8.415318     -6.463682      7.645445
  H      -6.657096     -2.961941      5.061668
  H      -8.348593     -2.758541      4.610189
  H      -6.956530     -0.783307      3.909219
  H      -5.997024     -1.894189      2.896662
  H      -7.731279     -0.744871      1.539138
  H      -8.989330     -1.366536      2.612651
  H      -7.074332     -3.030043      0.925704
  H      -8.801587     -2.812218      0.615144
  H      -8.472807     -4.968882      1.744008
  H      -9.320305     -3.866019      2.809493
  H      -4.532920     -4.885000      7.264240
  H      -4.046473     -6.529604      7.665085
  H      -2.539135     -5.701100      9.430810
  H      -2.935832     -4.032393      9.020457
  H      -4.924200     -6.137860      9.979623
  H      -5.316891     -4.459740      9.593363
  H      -3.708572     -3.711723     11.395714
  H      -5.087259     -4.666518     12.009234
  H      -1.856396     -7.481048      6.779443
  H      -1.210053     -6.328586      7.918065
  H      -0.553717     -6.182964      4.962812
  H       0.436676     -7.081670      6.109749
  H       1.279491     -5.137784      7.080806
  H       0.868156     -4.466992      5.508819
  H      -0.152293     -2.949793      6.992772
  H      -0.592197     -4.201436      8.143397
  H      -2.545676     -3.314855      6.976680
  H      -1.865461     -3.771228      5.394748
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.841794117050
  N      -2.610054     -3.666307      2.623114
  C      -1.946156     -4.651815      1.770803
  C      -2.286628     -6.070980      2.218434
  N      -3.701406     -6.141522      2.613636
  C      -4.596653     -6.038188      1.456057
  C      -5.990651     -5.609918      1.904309
  N      -5.921831     -4.583616      2.942737
  Mo     -4.066838     -4.465706      3.818105
  N      -3.197392     -5.707713      5.176669
  C      -3.290823     -7.120159      4.824484
  C      -3.984373     -7.303509      3.467125
  H      -3.864840     -7.701871      5.573447
  H      -2.294707     -7.600740      4.770546
  H      -5.069781     -7.344044      3.612963
  H      -3.660754     -8.249639      2.991081
  H      -6.512272     -5.250332      0.998606
  H      -6.555878     -6.501616      2.243999
  H      -4.192071     -5.256858      0.801888
  H      -4.640885     -6.986284      0.890507
  H      -0.844062     -4.567392      1.823155
  H      -2.205307     -4.524680      0.699979
  H      -1.690089     -6.301406      3.106515
  H      -2.048991     -6.805882      1.428206
  C      -2.458433     -2.288911      2.129258
  C      -1.009264     -1.957765      1.688699
  C       0.074404     -2.153245      2.750489
  C       1.459480     -1.839551      2.175540
  C       2.605672     -2.142657      3.128070
  Cl      2.855936     -3.920446      3.315647
  C      -2.912147     -1.328560      3.246963
  C      -2.997879      0.140756      2.823843
  C      -3.960039      0.313673      1.646834
  C      -3.541742     -0.586260      0.482744
  C      -3.409715     -2.050938      0.915177
  C      -7.247471     -4.254166      3.478645
  C      -7.800556     -5.361700      4.446948
  C      -6.897335     -5.692133      5.636976
  C      -7.125497     -7.091347      6.217287
  C      -8.496946     -7.212981      6.862373
  Cl     -8.716511     -8.835694      7.621476
  C      -7.198794     -2.924035      4.262434
  C      -6.815763     -1.755446      3.356845
  C      -7.849346     -1.579016      2.242240
  C      -7.977286     -2.882043      1.447723
  C      -8.323535     -4.048154      2.378449
  C      -2.576693     -5.412911      6.481374
  C      -3.694287     -5.487883      7.561066
  C      -3.359310     -4.999205      8.971205
  C      -4.581799     -5.082113      9.890579
  C      -4.307213     -4.599370     11.306969
  Cl     -3.145848     -5.679177     12.171795
  C      -1.437342     -6.384959      6.877299
  C      -0.186101     -6.127188      6.037295
  C       0.446851     -4.773477      6.419784
  C      -0.591954     -3.834520      7.053916
  C      -1.970041     -3.977983      6.401929
  H      -0.754239     -2.563873      0.807475
  H      -0.984088     -0.911462      1.358149
  H       0.050490     -3.185088      3.124414
  H      -0.109405     -1.488772      3.606372
  H       1.613748     -2.402594      1.243951
  H       1.512641     -0.768118      1.925982
  H       2.412298     -1.751349      4.132997
  H       3.556311     -1.748850      2.753825
  H      -3.918176     -1.673316      3.537272
  H      -2.244929     -1.438714      4.112408
  H      -2.004522      0.520717      2.542615
  H      -3.340790      0.741146      3.679137
  H      -3.985205      1.364017      1.321641
  H      -4.974906      0.042433      1.966840
  H      -2.584509     -0.231820      0.071664
  H      -4.282522     -0.516690     -0.328125
  H      -3.064429     -2.637829      0.051318
  H      -4.395269     -2.443241      1.211435
  H      -8.780872     -5.022900      4.809193
  H      -7.975158     -6.275902      3.858775
  H      -7.050665     -4.954512      6.437597
  H      -5.846290     -5.611252      5.304725
  H      -6.359765     -7.302606      6.975878
  H      -7.030752     -7.849733      5.426788
  H      -9.304010     -7.107750      6.130688
  H      -8.626500     -6.478656      7.665110
  H      -6.490029     -3.024028      5.096898
  H      -8.196832     -2.743943      4.688103
  H      -6.723247     -0.828783      3.941717
  H      -5.843516     -1.989859      2.905549
  H      -7.555258     -0.756532      1.573854
  H      -8.825765     -1.318796      2.681249
  H      -7.019158     -3.083595      0.945997
  H      -8.749323     -2.785281      0.670109
  H      -8.488405     -4.967877      1.801345
  H      -9.272399     -3.824330      2.888429
  H      -4.549262     -4.913084      7.173388
  H      -4.014656     -6.539734      7.628570
  H      -2.557614     -5.609814      9.406552
  H      -3.007190     -3.957885      8.942700
  H      -4.948923     -6.117769      9.926798
  H      -5.391138     -4.454937      9.484739
  H      -3.853228     -3.602215     11.310364
  H      -5.217925     -4.593959     11.914786
  H      -1.764623     -7.428761      6.799673
  H      -1.187668     -6.221550      7.933405
  H      -0.467107     -6.109068      4.974659
  H       0.539445     -6.941809      6.168516
  H       1.274438     -4.928151      7.126600
  H       0.873776     -4.305249      5.524420
  H      -0.255400     -2.792191      6.958119
  H      -0.672996     -4.043348      8.129872
  H      -2.649289     -3.262177      6.886253
  H      -1.897436     -3.721132      5.333308
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.848519618388
  N      -2.615953     -3.697193      2.551431
  C      -1.963403     -4.673556      1.666116
  C      -2.285070     -6.096507      2.123567
  N      -3.703950     -6.182402      2.555206
  C      -4.635959     -6.089757      1.408258
  C      -6.020759     -5.663806      1.886738
  N      -5.915883     -4.620654      2.913239
  Mo     -4.054221     -4.489578      3.741819
  N      -3.205914     -5.704818      5.115358
  C      -3.269626     -7.133562      4.790586
  C      -3.966716     -7.344947      3.438626
  H      -3.837930     -7.714478      5.545421
  H      -2.262359     -7.597240      4.755056
  H      -5.054270     -7.391817      3.588543
  H      -3.638528     -8.295232      2.970811
  H      -6.572754     -5.315847      0.992983
  H      -6.576638     -6.550437      2.255920
  H      -4.242248     -5.315737      0.735391
  H      -4.684660     -7.045628      0.855551
  H      -0.859078     -4.587503      1.693517
  H      -2.244797     -4.535797      0.600322
  H      -1.669247     -6.327377      3.002129
  H      -2.063850     -6.834855      1.331054
  C      -2.463309     -2.294454      2.119901
  C      -1.013013     -1.974823      1.685913
  C       0.063023     -2.262329      2.733179
  C       1.467146     -1.975827      2.194691
  C       2.587265     -2.377307      3.140812
  Cl      2.759066     -4.179299      3.251049
  C      -2.886511     -1.400215      3.307498
  C      -2.958297      0.093720      2.971615
  C      -3.922738      0.355127      1.808411
  C      -3.533392     -0.485641      0.586527
  C      -3.422290     -1.978254      0.932010
  C      -7.212406     -4.274175      3.514798
  C      -7.724015     -5.391331      4.480915
  C      -6.771120     -5.762537      5.619536
  C      -6.978663     -7.177145      6.173478
  C      -8.318547     -7.317213      6.876444
  Cl     -8.518948     -8.965319      7.601986
  C      -7.077958     -2.953125      4.310368
  C      -6.733313     -1.774459      3.398373
  C      -7.821995     -1.568702      2.339338
  C      -8.017424     -2.861237      1.533834
  C      -8.330897     -4.038323      2.465765
  C      -2.621837     -5.354008      6.431702
  C      -3.757868     -5.428520      7.488707
  C      -3.456396     -4.901395      8.893764
  C      -4.688145     -4.975683      9.801217
  C      -4.454387     -4.449678     11.208429
  Cl     -3.289997     -5.482060     12.139430
  C      -1.468080     -6.290821      6.860472
  C      -0.202416     -6.010878      6.047214
  C       0.380033     -4.627153      6.424790
  C      -0.704147     -3.699868      7.011179
  C      -2.062727     -3.896584      6.327282
  H      -0.779211     -2.542063      0.768207
  H      -0.958900     -0.911094      1.404837
  H      -0.002732     -3.314199      3.049744
  H      -0.104101     -1.642599      3.630825
  H       1.613234     -2.492516      1.231143
  H       1.571560     -0.892055      2.002257
  H       2.399842     -2.027693      4.165391
  H       3.562455     -2.007464      2.800270
  H      -3.895290     -1.750255      3.606637
  H      -2.210100     -1.576687      4.159154
  H      -1.956024      0.473984      2.704751
  H      -3.279660      0.651480      3.867154
  H      -3.931334      1.426432      1.546545
  H      -4.946512      0.088876      2.120782
  H      -2.570740     -0.123021      0.185024
  H      -4.278614     -0.353492     -0.216405
  H      -3.094093     -2.529744      0.034137
  H      -4.415044     -2.371448      1.214113
  H      -8.687612     -5.048955      4.893661
  H      -7.938256     -6.292962      3.877848
  H      -6.871881     -5.039650      6.447248
  H      -5.732000     -5.686212      5.250922
  H      -6.176507     -7.415668      6.890422
  H      -6.921195     -7.914800      5.355019
  H      -9.162252     -7.186309      6.187222
  H      -8.410985     -6.604130      7.707135
  H      -6.314287     -3.075411      5.103201
  H      -8.044550     -2.761824      4.807778
  H      -6.584607     -0.856789      3.991253
  H      -5.789288     -2.013911      2.887781
  H      -7.550969     -0.737283      1.666563
  H      -8.772586     -1.296066      2.834200
  H      -7.087881     -3.070863      0.975585
  H      -8.826975     -2.741990      0.794507
  H      -8.535432     -4.953743      1.887710
  H      -9.254421     -3.811651      3.026521
  H      -4.615150     -4.875382      7.067059
  H      -4.068814     -6.486845      7.573645
  H      -2.646812     -5.485743      9.359515
  H      -3.116235     -3.852261      8.843230
  H      -5.046166     -6.017180      9.861463
  H      -5.504493     -4.371343      9.363722
  H      -4.018189     -3.441434     11.194958
  H      -5.379388     -4.440818     11.798592
  H      -1.772645     -7.345950      6.793013
  H      -1.248302     -6.107240      7.924235
  H      -0.457232     -6.020498      4.973654
  H       0.544796     -6.803698      6.207193
  H       1.194048     -4.745128      7.158597
  H       0.826105     -4.161572      5.533158
  H      -0.392994     -2.647329      6.906489
  H      -0.811357     -3.886996      8.092457
  H      -2.786615     -3.187771      6.766004
  H      -1.966682     -3.654943      5.253931
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.852308502477
  N      -2.621048     -3.716835      2.499226
  C      -1.990745     -4.679770      1.582105
  C      -2.278712     -6.104370      2.054326
  N      -3.685307     -6.213241      2.533345
  C      -4.655074     -6.145705      1.410592
  C      -6.030602     -5.727945      1.918052
  N      -5.901843     -4.667853      2.924022
  Mo     -4.029124     -4.505520      3.701234
  N      -3.168689     -5.686340      5.080089
  C      -3.186302     -7.122625      4.776558
  C      -3.900029     -7.371324      3.441232
  H      -3.726789     -7.711302      5.545492
  H      -2.164579     -7.552703      4.738540
  H      -4.983609     -7.440399      3.605989
  H      -3.557914     -8.318106      2.978321
  H      -6.611135     -5.396299      1.035925
  H      -6.571162     -6.610396      2.317193
  H      -4.281192     -5.379925      0.717997
  H      -4.702747     -7.110446      0.873777
  H      -0.887496     -4.584653      1.570449
  H      -2.310118     -4.538167      0.527849
  H      -1.635870     -6.328531      2.915324
  H      -2.076769     -6.845117      1.259712
  C      -2.465291     -2.300100      2.114851
  C      -1.015940     -1.984057      1.679142
  C       0.057536     -2.329844      2.709823
  C       1.470393     -2.063792      2.190403
  C       2.570192     -2.532137      3.126489
  Cl      2.680695     -4.345076      3.181464
  C      -2.861508     -1.452403      3.344315
  C      -2.931084      0.051859      3.065759
  C      -3.900759      0.363414      1.919583
  C      -3.535917     -0.435968      0.663055
  C      -3.434117     -1.940059      0.954241
  C      -7.188015     -4.297862      3.545369
  C      -7.735038     -5.407893      4.492067
  C      -6.827690     -5.808955      5.652323
  C      -7.081398     -7.221672      6.190179
  C      -8.444354     -7.341592      6.847336
  Cl     -8.705099     -8.992844      7.552661
  C      -7.010888     -2.983200      4.342452
  C      -6.662040     -1.800851      3.435871
  C      -7.747758     -1.574561      2.380221
  C      -7.965064     -2.858485      1.567984
  C      -8.294660     -4.034082      2.493538
  C      -2.607390     -5.295476      6.399800
  C      -3.741543     -5.404115      7.451535
  C      -3.464781     -4.869427      8.857228
  C      -4.697926     -4.978570      9.756275
  C      -4.497587     -4.444917     11.163118
  Cl     -3.309354     -5.438597     12.111343
  C      -1.420570     -6.184797      6.831196
  C      -0.162248     -5.852464      6.028438
  C       0.355655     -4.444355      6.408867
  C      -0.771762     -3.557931      6.976471
  C      -2.113353     -3.817437      6.281070
  H      -0.800237     -2.522245      0.739605
  H      -0.942935     -0.912972      1.430268
  H      -0.034075     -3.389902      2.988786
  H      -0.097177     -1.743888      3.631720
  H       1.609457     -2.546100      1.207989
  H       1.611384     -0.977940      2.036591
  H       2.389695     -2.212795      4.162070
  H       3.560155     -2.185336      2.806587
  H      -3.864909     -1.807632      3.656527
  H      -2.176153     -1.668335      4.178235
  H      -1.927877      0.434226      2.804950
  H      -3.236247      0.580243      3.984016
  H      -3.902546      1.443363      1.698373
  H      -4.925481      0.098487      2.232302
  H      -2.575659     -0.067170      0.261791
  H      -4.287031     -0.266998     -0.126691
  H      -3.123008     -2.470531      0.037708
  H      -4.427316     -2.333167      1.233815
  H      -8.702645     -5.048895      4.881545
  H      -7.959483     -6.299535      3.878325
  H      -6.930478     -5.087445      6.480680
  H      -5.774260     -5.757445      5.324990
  H      -6.306464     -7.483171      6.928817
  H      -7.010613     -7.953994      5.367852
  H      -9.264452     -7.187329      6.135213
  H      -8.551691     -6.634412      7.681043
  H      -6.238192     -3.121733      5.125047
  H      -7.964756     -2.779499      4.860557
  H      -6.493493     -0.890878      4.034493
  H      -5.722733     -2.041384      2.917233
  H      -7.466734     -0.741666      1.714198
  H      -8.693953     -1.289679      2.876731
  H      -7.040701     -3.080622      1.005990
  H      -8.771433     -2.722640      0.828960
  H      -8.510092     -4.946130      1.914411
  H      -9.217641     -3.797854      3.052066
  H      -4.610269     -4.875890      7.025210
  H      -4.026522     -6.469710      7.535644
  H      -2.639031     -5.425865      9.329001
  H      -3.153701     -3.811295      8.808829
  H      -5.030278     -6.028962      9.813347
  H      -5.529623     -4.399962      9.312300
  H      -4.093626     -3.423449     11.155807
  H      -5.427538     -4.463775     11.744304
  H      -1.686436     -7.249842      6.761737
  H      -1.215412     -5.997463      7.897645
  H      -0.407536     -5.875893      4.953104
  H       0.617627     -6.611402      6.193186
  H       1.164942     -4.525602      7.152413
  H       0.797643     -3.964542      5.522688
  H      -0.502409     -2.494370      6.870672
  H      -0.883966     -3.739848      8.057924
  H      -2.877353     -3.135878      6.692966
  H      -2.012407     -3.579585      5.206941
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.854987321657
  N      -2.621891     -3.727292      2.447363
  C      -2.022639     -4.688872      1.511335
  C      -2.295576     -6.107879      2.000744
  N      -3.689248     -6.220336      2.518011
  C      -4.687656     -6.170630      1.418379
  C      -6.051260     -5.750633      1.950613
  N      -5.900991     -4.674741      2.935451
  Mo     -4.016077     -4.492702      3.661798
  N      -3.163192     -5.647835      5.053767
  C      -3.144654     -7.087041      4.766346
  C      -3.870873     -7.367482      3.446311
  H      -3.661219     -7.679594      5.548548
  H      -2.113022     -7.490748      4.722707
  H      -4.951441     -7.450175      3.622019
  H      -3.520084     -8.313692      2.990360
  H      -6.655398     -5.434534      1.078969
  H      -6.577971     -6.628274      2.377052
  H      -4.326535     -5.416114      0.707412
  H      -4.740860     -7.144118      0.897640
  H      -0.920657     -4.596364      1.462708
  H      -2.376607     -4.548007      0.468767
  H      -1.632072     -6.328592      2.846779
  H      -2.116669     -6.855620      1.207365
  C      -2.436694     -2.305978      2.086088
  C      -0.977032     -2.015842      1.664022
  C       0.077043     -2.412333      2.696446
  C       1.504117     -2.191709      2.199850
  C       2.569816     -2.720219      3.140948
  Cl      2.596140     -4.538353      3.172985
  C      -2.818834     -1.468076      3.325129
  C      -2.880969      0.037833      3.061936
  C      -3.841058      0.367518      1.914327
  C      -3.480208     -0.419082      0.650713
  C      -3.394157     -1.924988      0.927929
  C      -7.176398     -4.301413      3.586959
  C      -7.713654     -5.432510      4.507397
  C      -6.796371     -5.859119      5.647483
  C      -7.036999     -7.285575      6.153910
  C      -8.392974     -7.432647      6.817056
  Cl     -8.638775     -9.104362      7.479897
  C      -6.974002     -3.010356      4.411821
  C      -6.663400     -1.793562      3.537991
  C      -7.764509     -1.546623      2.505988
  C      -7.983334     -2.805452      1.658582
  C      -8.293834     -4.005891      2.553988
  C      -2.627359     -5.233388      6.380248
  C      -3.762088     -5.382308      7.422643
  C      -3.513421     -4.850473      8.833386
  C      -4.750944     -4.999332      9.718175
  C      -4.585696     -4.466433     11.128019
  Cl     -3.378066     -5.426971     12.088007
  C      -1.406946     -6.075520      6.811591
  C      -0.161116     -5.683629      6.018089
  C       0.291847     -4.258279      6.409040
  C      -0.874958     -3.420893      6.966113
  C      -2.195366     -3.740521      6.258668
  H      -0.771742     -2.544327      0.717313
  H      -0.870254     -0.944627      1.428630
  H      -0.054515     -3.473218      2.957873
  H      -0.067778     -1.841550      3.628486
  H       1.639054     -2.658727      1.209843
  H       1.693401     -1.111054      2.065733
  H       2.392302     -2.409820      4.179377
  H       3.578965     -2.416189      2.839866
  H      -3.821310     -1.817083      3.646519
  H      -2.135565     -1.697677      4.154418
  H      -1.873900      0.415390      2.810860
  H      -3.184262      0.560936      3.983050
  H      -3.835084      1.449466      1.706508
  H      -4.869034      0.107397      2.219775
  H      -2.516539     -0.054194      0.255294
  H      -4.225798     -0.233494     -0.139629
  H      -3.088120     -2.456668      0.011103
  H      -4.392458     -2.308916      1.199192
  H      -8.680435     -5.087872      4.911286
  H      -7.945684     -6.307523      3.874494
  H      -6.888100     -5.156696      6.492985
  H      -5.745045     -5.796708      5.316387
  H      -6.253772     -7.561158      6.877668
  H      -6.966012     -7.995795      5.313075
  H      -9.220829     -7.265199      6.117749
  H      -8.500571     -6.749897      7.670233
  H      -6.178563     -3.167046      5.166714
  H      -7.910112     -2.829688      4.969558
  H      -6.493590     -0.903237      4.164094
  H      -5.728738     -1.992756      2.994960
  H      -7.501768     -0.689417      1.864883
  H      -8.706583     -1.285615      3.022269
  H      -7.067141     -3.006717      1.076434
  H      -8.799344     -2.652343      0.934624
  H      -8.511913     -4.904338      1.956391
  H      -9.213176     -3.789419      3.126294
  H      -4.639783     -4.872957      6.993553
  H      -4.022881     -6.454422      7.496559
  H      -2.674944     -5.382457      9.309961
  H      -3.230758     -3.784463      8.795230
  H      -5.057757     -6.057598      9.764948
  H      -5.594868     -4.444071      9.268220
  H      -4.213340     -3.433522     11.132746
  H      -5.520629     -4.516408     11.698290
  H      -1.631175     -7.148340      6.732142
  H      -1.214774     -5.893111      7.881343
  H      -0.399999     -5.712535      4.941618
  H       0.651672     -6.406909      6.180390
  H       1.096212     -4.307980      7.160060
  H       0.725034     -3.757683      5.530309
  H      -0.649262     -2.347284      6.863984
  H      -0.989372     -3.605006      8.046392
  H      -2.996482     -3.089682      6.646704
  H      -2.087282     -3.504181      5.185713
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.856962037401
  N      -2.632643     -3.740897      2.412837
  C      -2.057319     -4.698566      1.462793
  C      -2.304496     -6.115519      1.968048
  N      -3.683621     -6.239812      2.518508
  C      -4.703585     -6.216567      1.440089
  C      -6.061121     -5.800414      1.987682
  N      -5.902932     -4.706650      2.949551
  Mo     -4.010498     -4.497332      3.640834
  N      -3.160172     -5.626982      5.048737
  C      -3.092879     -7.064276      4.767359
  C      -3.826940     -7.377676      3.461404
  H      -3.574908     -7.668938      5.562106
  H      -2.048346     -7.430550      4.708882
  H      -4.903372     -7.485188      3.647961
  H      -3.457807     -8.318891      3.010695
  H      -6.680091     -5.503905      1.119869
  H      -6.573071     -6.675709      2.435573
  H      -4.358708     -5.471081      0.712321
  H      -4.755267     -7.198859      0.935087
  H      -0.958783     -4.597922      1.374321
  H      -2.449567     -4.565829      0.433487
  H      -1.618865     -6.327228      2.798496
  H      -2.139819     -6.867473      1.175393
  C      -2.431116     -2.314675      2.068297
  C      -0.965941     -2.031773      1.656173
  C       0.077788     -2.447578      2.690896
  C       1.510584     -2.252576      2.202457
  C       2.559427     -2.800692      3.150481
  Cl      2.536863     -4.618101      3.198441
  C      -2.808705     -1.479956      3.307721
  C      -2.876887      0.025534      3.049944
  C      -3.831755      0.356943      1.900467
  C      -3.466722     -0.422189      0.635502
  C      -3.383572     -1.926390      0.910864
  C      -7.170499     -4.299583      3.599347
  C      -7.736528     -5.419840      4.512483
  C      -6.822189     -5.864701      5.645702
  C      -7.084475     -7.287452      6.151984
  C      -8.440020     -7.414212      6.818876
  Cl     -8.710682     -9.083575      7.475659
  C      -6.920335     -3.022729      4.426763
  C      -6.587831     -1.805463      3.561761
  C      -7.680266     -1.524192      2.531520
  C      -7.930681     -2.769409      1.676051
  C      -8.276061     -3.963159      2.563943
  C      -2.639926     -5.200873      6.379748
  C      -3.759959     -5.407125      7.425062
  C      -3.518139     -4.893423      8.843409
  C      -4.743783     -5.096388      9.732695
  C      -4.587198     -4.579568     11.148790
  Cl     -3.339911     -5.512424     12.084630
  C      -1.376105     -5.989711      6.789973
  C      -0.161149     -5.524980      5.989763
  C       0.226083     -4.087950      6.398259
  C      -0.973923     -3.313444      6.970645
  C      -2.278228     -3.693195      6.266310
  H      -0.762578     -2.555637      0.707213
  H      -0.845818     -0.961480      1.425835
  H      -0.074105     -3.506074      2.950352
  H      -0.062305     -1.880051      3.624712
  H       1.643399     -2.719877      1.212897
  H       1.723462     -1.176989      2.068119
  H       2.387698     -2.479584      4.186031
  H       3.577338     -2.527102      2.851183
  H      -3.807669     -1.830030      3.638410
  H      -2.122357     -1.707595      4.133337
  H      -1.870156      0.407181      2.806132
  H      -3.184987      0.545279      3.970562
  H      -3.827288      1.439482      1.698537
  H      -4.860695      0.093818      2.200957
  H      -2.502940     -0.055516      0.243182
  H      -4.209506     -0.233024     -0.155852
  H      -3.080313     -2.460808     -0.004132
  H      -4.383928     -2.306465      1.180746
  H      -8.697465     -5.059986      4.916013
  H      -7.988924     -6.287171      3.878894
  H      -6.892642     -5.161145      6.491749
  H      -5.772341     -5.818595      5.307536
  H      -6.303151     -7.577218      6.871028
  H      -7.026103     -7.996455      5.309920
  H      -9.267802     -7.230881      6.124199
  H      -8.534304     -6.733855      7.674869
  H      -6.119120     -3.207234      5.166609
  H      -7.840220     -2.821873      5.003590
  H      -6.396931     -0.925547      4.195758
  H      -5.655031     -2.011927      3.015321
  H      -7.395243     -0.668587      1.898907
  H      -8.616688     -1.242430      3.046247
  H      -7.021037     -2.994262      1.093614
  H      -8.740374     -2.588645      0.952071
  H      -8.514326     -4.853272      1.962858
  H      -9.193534     -3.726344      3.130595
  H      -4.654032     -4.913898      7.012774
  H      -3.991481     -6.486299      7.478930
  H      -2.658633     -5.403477      9.304980
  H      -3.269638     -3.819063      8.822574
  H      -5.019282     -6.163065      9.763055
  H      -5.608314     -4.562736      9.297291
  H      -4.250063     -3.535409     11.168887
  H      -5.514829     -4.670896     11.725073
  H      -1.551170     -7.069334      6.692041
  H      -1.181734     -5.820986      7.861255
  H      -0.412190     -5.549854      4.916292
  H       0.689441     -6.207639      6.129682
  H       1.035694     -4.109934      7.144425
  H       0.631079     -3.556320      5.525203
  H      -0.800715     -2.229722      6.877840
  H      -1.072109     -3.511216      8.049506
  H      -3.110587     -3.080901      6.649083
  H      -2.177987     -3.450391      5.194792
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.858503054082
  N      -2.635560     -3.744482      2.396167
  C      -2.080223     -4.701476      1.437250
  C      -2.309462     -6.116137      1.954350
  N      -3.678258     -6.247678      2.527108
  C      -4.713466     -6.249418      1.464911
  C      -6.067580     -5.837804      2.024402
  N      -5.909478     -4.724954      2.961652
  Mo     -4.011164     -4.493037      3.631158
  N      -3.169933     -5.603801      5.056405
  C      -3.051953     -7.036629      4.773627
  C      -3.790633     -7.378849      3.479400
  H      -3.496402     -7.656882      5.577991
  H      -1.995269     -7.362921      4.695882
  H      -4.862786     -7.511762      3.674920
  H      -3.402237     -8.314308      3.032951
  H      -6.700124     -5.564593      1.158302
  H      -6.563069     -6.712021      2.493062
  H      -4.385530     -5.512059      0.721286
  H      -4.763129     -7.239746      0.974979
  H      -0.985108     -4.595626      1.316451
  H      -2.502682     -4.577090      0.418893
  H      -1.607201     -6.319458      2.773374
  H      -2.153172     -6.871409      1.162772
  C      -2.403041     -2.318023      2.061784
  C      -0.935294     -2.063597      1.639276
  C       0.109262     -2.503107      2.664544
  C       1.539693     -2.352836      2.153303
  C       2.589199     -2.916666      3.092026
  Cl      2.509159     -4.730109      3.180525
  C      -2.746992     -1.476445      3.303788
  C      -2.806519      0.029492      3.046458
  C      -3.770551      0.371102      1.908736
  C      -3.424227     -0.406879      0.638788
  C      -3.358646     -1.911045      0.912590
  C      -7.175542     -4.298335      3.601587
  C      -7.759490     -5.412957      4.510826
  C      -6.842589     -5.862968      5.640525
  C      -7.110449     -7.281975      6.153646
  C      -8.462908     -7.398556      6.828547
  Cl     -8.739679     -9.064665      7.488555
  C      -6.909703     -3.027454      4.431012
  C      -6.581912     -1.803613      3.573067
  C      -7.668810     -1.516221      2.539943
  C      -7.913420     -2.756071      1.676994
  C      -8.270048     -3.950230      2.557792
  C      -2.668493     -5.168681      6.390423
  C      -3.765278     -5.450192      7.441320
  C      -3.533932     -4.950119      8.866357
  C      -4.738571     -5.230051      9.763356
  C      -4.594252     -4.724601     11.185127
  Cl     -3.287124     -5.600311     12.093229
  C      -1.352893     -5.885018      6.775074
  C      -0.185661     -5.330800      5.960999
  C       0.121306     -3.880858      6.385875
  C      -1.114306     -3.187455      6.985566
  C      -2.396762     -3.643442      6.289442
  H      -0.752764     -2.589743      0.687343
  H      -0.793947     -0.996277      1.408465
  H      -0.069516     -3.554052      2.937733
  H      -0.003109     -1.925735      3.595777
  H       1.644857     -2.833878      1.167171
  H       1.780440     -1.285477      2.002152
  H       2.449472     -2.569307      4.123607
  H       3.609188     -2.683612      2.766624
  H      -3.739971     -1.814467      3.660226
  H      -2.044523     -1.705228      4.115697
  H      -1.799276      0.403556      2.793281
  H      -3.100865      0.551097      3.970360
  H      -3.759671      1.454377      1.710852
  H      -4.798355      0.114404      2.218940
  H      -2.459889     -0.050030      0.238695
  H      -4.171783     -0.206933     -0.145393
  H      -3.073850     -2.450301     -0.005059
  H      -4.362419     -2.275575      1.192677
  H      -8.719173     -5.047573      4.912238
  H      -8.019983     -6.278198      3.878131
  H      -6.900751     -5.156112      6.484603
  H      -5.796435     -5.822874      5.291294
  H      -6.326178     -7.573703      6.868676
  H      -7.059978     -7.993977      5.313701
  H      -9.293338     -7.210810      6.138283
  H      -8.547902     -6.716605      7.684201
  H      -6.099010     -3.221338      5.157540
  H      -7.818609     -2.825252      5.024394
  H      -6.395583     -0.927719      4.214277
  H      -5.645490     -1.996760      3.027365
  H      -7.379863     -0.656594      1.914527
  H      -8.608804     -1.236749      3.049308
  H      -7.000861     -2.982199      1.099961
  H      -8.717437     -2.569472      0.948117
  H      -8.504409     -4.838610      1.951789
  H      -9.193538     -3.714229      3.114807
  H      -4.685410     -4.990023      7.048894
  H      -3.947303     -6.539069      7.475779
  H      -2.643793     -5.421411      9.310191
  H      -3.340869     -3.864374      8.861842
  H      -4.959630     -6.309511      9.779951
  H      -5.634134     -4.736648      9.343695
  H      -4.314172     -3.664140     11.217104
  H      -5.508639     -4.875054     11.770135
  H      -1.461080     -6.971266      6.656704
  H      -1.152774     -5.727653      7.846794
  H      -0.458659     -5.354120      4.892981
  H       0.709936     -5.959185      6.070734
  H       0.941306     -3.865635      7.120837
  H       0.480103     -3.313417      5.513873
  H      -1.010831     -2.094118      6.902921
  H      -1.184527     -3.401655      8.063410
  H      -3.264008     -3.082684      6.673467
  H      -2.310490     -3.391412      5.218285
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.859930475724
  N      -2.631999     -3.756241      2.375760
  C      -2.099641     -4.720887      1.412635
  C      -2.317260     -6.132002      1.942855
  N      -3.677216     -6.260358      2.538577
  C      -4.729910     -6.279640      1.494442
  C      -6.076398     -5.864280      2.071926
  N      -5.908418     -4.733763      2.983471
  Mo     -4.002153     -4.493875      3.629621
  N      -3.179925     -5.598222      5.072485
  C      -3.024465     -7.026229      4.782778
  C      -3.770053     -7.385601      3.499352
  H      -3.436521     -7.659983      5.593273
  H      -1.959916     -7.321358      4.684265
  H      -4.838749     -7.532771      3.705530
  H      -3.372316     -8.318134      3.054853
  H      -6.724927     -5.612677      1.210533
  H      -6.557616     -6.734072      2.564329
  H      -4.418529     -5.552587      0.733393
  H      -4.786336     -7.277275      1.020161
  H      -1.009203     -4.614256      1.256812
  H      -2.553357     -4.608915      0.405750
  H      -1.598280     -6.330406      2.749060
  H      -2.173867     -6.891319      1.152379
  C      -2.384296     -2.332901      2.024667
  C      -0.914088     -2.089273      1.606309
  C       0.126038     -2.501137      2.646356
  C       1.556376     -2.380357      2.126575
  C       2.608552     -2.907816      3.084112
  Cl      2.514030     -4.713026      3.265971
  C      -2.730270     -1.465077      3.246183
  C      -2.797237      0.035715      2.957034
  C      -3.755337      0.352849      1.807388
  C      -3.393723     -0.445834      0.554519
  C      -3.329508     -1.944006      0.858419
  C      -7.164239     -4.272003      3.614164
  C      -7.781467     -5.370500      4.523042
  C      -6.865193     -5.842050      5.646766
  C      -7.161223     -7.251245      6.170007
  C      -8.508356     -7.331973      6.860995
  Cl     -8.818240     -8.988398      7.529484
  C      -6.860563     -3.011688      4.447053
  C      -6.507712     -1.790149      3.595844
  C      -7.581965     -1.475421      2.557358
  C      -7.848097     -2.706884      1.688798
  C      -8.241002     -3.894204      2.563411
  C      -2.693987     -5.166397      6.412884
  C      -3.760921     -5.538211      7.466460
  C      -3.539263     -5.061419      8.901384
  C      -4.713479     -5.432995      9.805913
  C      -4.581018     -4.948038     11.236528
  Cl     -3.208204     -5.756624     12.108853
  C      -1.328117     -5.805079      6.765154
  C      -0.214469     -5.158242      5.944214
  C       0.009044     -3.702022      6.397995
  C      -1.259354     -3.101400      7.031872
  C      -2.518653     -3.626430      6.341505
  H      -0.726341     -2.637069      0.667462
  H      -0.773015     -1.027398      1.351053
  H      -0.061662     -3.538339      2.962398
  H       0.018588     -1.888262      3.555316
  H       1.655255     -2.902277      1.160623
  H       1.802013     -1.321142      1.930415
  H       2.481462     -2.506971      4.097694
  H       3.627435     -2.701416      2.737234
  H      -3.718554     -1.798929      3.617890
  H      -2.021056     -1.666875      4.060282
  H      -1.790167      0.411401      2.704079
  H      -3.101367      0.572453      3.869334
  H      -3.748658      1.433089      1.591856
  H      -4.784086      0.095399      2.113966
  H      -2.426102     -0.093513      0.157569
  H      -4.134482     -0.261928     -0.240421
  H      -3.038570     -2.501439     -0.046512
  H      -4.335895     -2.302212      1.138047
  H      -8.731396     -4.981639      4.925973
  H      -8.066028     -6.229967      3.892224
  H      -6.894917     -5.130171      6.488423
  H      -5.824413     -5.827672      5.280392
  H      -6.375333     -7.557758      6.877533
  H      -7.136825     -7.968733      5.333218
  H      -9.341315     -7.125371      6.178870
  H      -8.566163     -6.645217      7.715423
  H      -6.045074     -3.232174      5.161731
  H      -7.755312     -2.788327      5.054429
  H      -6.309769     -0.921169      4.243734
  H      -5.570131     -1.993648      3.055133
  H      -7.269607     -0.619815      1.937058
  H      -8.519460     -1.176525      3.060694
  H      -6.937097     -2.953881      1.117439
  H      -8.642366     -2.498738      0.954580
  H      -8.488576     -4.776105      1.951938
  H      -9.165169     -3.641021      3.112026
  H      -4.710298     -5.118087      7.099516
  H      -3.884512     -6.635565      7.472676
  H      -2.616321     -5.488581      9.322350
  H      -3.411178     -3.966075      8.921042
  H      -4.869695     -6.523970      9.801949
  H      -5.642547     -4.986406      9.406429
  H      -4.368333     -3.872553     11.286876
  H      -5.475817     -5.168535     11.829960
  H      -1.366902     -6.892666      6.616672
  H      -1.120831     -5.664937      7.837839
  H      -0.509205     -5.174921      4.882063
  H       0.722837     -5.728355      6.019635
  H       0.837888     -3.652780      7.121792
  H       0.315574     -3.093897      5.533224
  H      -1.229001     -2.002072      6.971240
  H      -1.297163     -3.342249      8.105930
  H      -3.417706     -3.125792      6.736087
  H      -2.450831     -3.354268      5.272487
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.861079594876
  N      -2.628262     -3.764608      2.366339
  C      -2.109485     -4.731809      1.396139
  C      -2.312414     -6.142802      1.933122
  N      -3.666903     -6.276777      2.543188
  C      -4.732109     -6.319882      1.511766
  C      -6.075564     -5.911028      2.104140
  N      -5.909576     -4.760439      2.988619
  Mo     -4.001393     -4.504302      3.624024
  N      -3.203294     -5.599474      5.085496
  C      -2.999510     -7.020627      4.790007
  C      -3.742042     -7.399333      3.511645
  H      -3.378250     -7.670590      5.602743
  H      -1.926116     -7.276895      4.676601
  H      -4.807667     -7.563880      3.721944
  H      -3.329340     -8.327242      3.071313
  H      -6.741103     -5.689087      1.247280
  H      -6.534846     -6.778802      2.621360
  H      -4.441791     -5.601011      0.734322
  H      -4.786384     -7.324880      1.053557
  H      -1.023289     -4.621571      1.216858
  H      -2.585121     -4.628793      0.397835
  H      -1.582342     -6.333229      2.731520
  H      -2.171087     -6.903332      1.143359
  C      -2.355790     -2.340677      2.026168
  C      -0.888263     -2.110282      1.595261
  C       0.159808     -2.545626      2.618005
  C       1.581761     -2.445258      2.071836
  C       2.648631     -2.981218      3.008146
  Cl      2.536591     -4.783575      3.204654
  C      -2.672242     -1.481157      3.260394
  C      -2.727204      0.024492      2.988416
  C      -3.694941      0.368001      1.853914
  C      -3.351843     -0.418457      0.587537
  C      -3.305953     -1.921813      0.871785
  C      -7.159809     -4.270805      3.604105
  C      -7.799215     -5.345110      4.529581
  C      -6.879905     -5.818389      5.653528
  C      -7.194800     -7.209340      6.211772
  C      -8.533398     -7.249257      6.923006
  Cl     -8.865635     -8.884765      7.631323
  C      -6.834795     -3.007609      4.426127
  C      -6.466572     -1.796862      3.566089
  C      -7.531006     -1.478818      2.518016
  C      -7.806178     -2.715514      1.659321
  C      -8.222905     -3.888527      2.542490
  C      -2.737775     -5.152450      6.423184
  C      -3.759382     -5.610333      7.488179
  C      -3.549986     -5.137262      8.925820
  C      -4.683310     -5.604273      9.838798
  C      -4.571027     -5.124753     11.273324
  Cl     -3.129337     -5.832745     12.121471
  C      -1.322187     -5.690958      6.746548
  C      -0.280717     -4.961090      5.901308
  C      -0.151721     -3.491535      6.349040
  C      -1.446370     -2.983601      7.017768
  C      -2.679949     -3.602301      6.357792
  H      -0.716905     -2.644048      0.645330
  H      -0.739296     -1.045528      1.355445
  H      -0.040514     -3.578945      2.940136
  H       0.077536     -1.931031      3.528781
  H       1.654156     -2.970259      1.105015
  H       1.835147     -1.388632      1.869776
  H       2.551616     -2.570007      4.021077
  H       3.660694     -2.790838      2.632762
  H      -3.654435     -1.808768      3.650919
  H      -1.945446     -1.694574      4.057753
  H      -1.719095      0.394145      2.729445
  H      -3.017034      0.551172      3.911576
  H      -3.679483      1.451326      1.653994
  H      -4.723079      0.116247      2.166658
  H      -2.381987     -0.072996      0.189649
  H      -4.095769     -0.214916     -0.200006
  H      -3.031080     -2.470578     -0.043476
  H      -4.314761     -2.269415      1.156482
  H      -8.739046     -4.931500      4.931599
  H      -8.103624     -6.208380      3.912555
  H      -6.884652     -5.088970      6.480881
  H      -5.845886     -5.831783      5.268648
  H      -6.404202     -7.513392      6.916303
  H      -7.195258     -7.946837      5.391861
  H      -9.371016     -7.040404      6.246990
  H      -8.565465     -6.543261      7.763308
  H      -6.013852     -3.237877      5.132969
  H      -7.718855     -2.765081      5.041768
  H      -6.266525     -0.924578      4.209395
  H      -5.526357     -2.012150      3.034401
  H      -7.204039     -0.632955      1.891548
  H      -8.468099     -1.163928      3.012489
  H      -6.893991     -2.980811      1.097630
  H      -8.592308     -2.503985      0.916964
  H      -8.475761     -4.772553      1.935936
  H      -9.149033     -3.619995      3.080758
  H      -4.741542     -5.251541      7.143797
  H      -3.808419     -6.713391      7.481581
  H      -2.592611     -5.501405      9.328756
  H      -3.501472     -4.035525      8.958271
  H      -4.758412     -6.704102      9.824599
  H      -5.647038     -5.223619      9.452632
  H      -4.441940     -4.036268     11.331968
  H      -5.439054     -5.420064     11.874194
  H      -1.282211     -6.777102      6.585813
  H      -1.103843     -5.545597      7.816382
  H      -0.604034     -4.999749      4.848378
  H       0.698432     -5.459131      5.947991
  H       0.688784     -3.382504      7.052639
  H       0.087448     -2.866235      5.473021
  H      -1.501601     -1.885279      6.958106
  H      -1.435758     -3.226783      8.092082
  H      -3.607551     -3.170251      6.767080
  H      -2.649350     -3.325266      5.285846
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.862281041378
  N      -2.617880     -3.766508      2.362388
  C      -2.115837     -4.735840      1.382255
  C      -2.299556     -6.148235      1.923502
  N      -3.646383     -6.287998      2.551177
  C      -4.724573     -6.351227      1.532227
  C      -6.063153     -5.949340      2.141407
  N      -5.896415     -4.781150      3.000243
  Mo     -3.987115     -4.514844      3.631747
  N      -3.220035     -5.607000      5.112396
  C      -2.972850     -7.019965      4.806370
  C      -3.709083     -7.409140      3.527767
  H      -3.324432     -7.687562      5.615636
  H      -1.892198     -7.239804      4.684057
  H      -4.772570     -7.583905      3.740831
  H      -3.286231     -8.333285      3.089571
  H      -6.747729     -5.756748      1.292236
  H      -6.499583     -6.813305      2.685150
  H      -4.455597     -5.639495      0.740097
  H      -4.777351     -7.362291      1.088354
  H      -1.034684     -4.620095      1.178074
  H      -2.615284     -4.640394      0.394205
  H      -1.557263     -6.332727      2.712090
  H      -2.162014     -6.907815      1.132095
  C      -2.332886     -2.344723      2.018998
  C      -0.873076     -2.124861      1.558423
  C       0.200615     -2.543682      2.557979
  C       1.604633     -2.472716      1.963229
  C       2.702370     -2.979036      2.879649
  Cl      2.590314     -4.772079      3.150331
  C      -2.623738     -1.487845      3.262019
  C      -2.669141      0.020746      2.997871
  C      -3.646670      0.381017      1.876061
  C      -3.323174     -0.402471      0.601555
  C      -3.291884     -1.908867      0.876664
  C      -7.144931     -4.268972      3.596941
  C      -7.807823     -5.323861      4.530510
  C      -6.905873     -5.800670      5.668510
  C      -7.255144     -7.172913      6.250946
  C      -8.598907     -7.168417      6.954017
  Cl     -8.974491     -8.781597      7.693051
  C      -6.813304     -3.001471      4.413037
  C      -6.432240     -1.796743      3.549516
  C      -7.483576     -1.481494      2.486814
  C      -7.755806     -2.723757      1.634324
  C      -8.192194     -3.887718      2.520772
  C      -2.774257     -5.150205      6.452151
  C      -3.763858     -5.674507      7.516573
  C      -3.563251     -5.213304      8.959585
  C      -4.664949     -5.747570      9.875273
  C      -4.564052     -5.285816     11.316462
  Cl     -3.080849     -5.932561     12.141898
  C      -1.330145     -5.614652      6.760305
  C      -0.337139     -4.832758      5.906097
  C      -0.279624     -3.357008      6.354051
  C      -1.591619     -2.918510      7.042425
  C      -2.805742     -3.595082      6.401357
  H      -0.719732     -2.666644      0.609698
  H      -0.732513     -1.061386      1.306106
  H      -0.001151     -3.562960      2.921900
  H       0.155302     -1.897633      3.449473
  H       1.641130     -3.032058      1.013488
  H       1.853712     -1.423999      1.717246
  H       2.646764     -2.525038      3.877661
  H       3.699420     -2.810152      2.456332
  H      -3.599539     -1.811193      3.669246
  H      -1.881895     -1.708900      4.044875
  H      -1.660895      0.384561      2.730065
  H      -2.945536      0.542266      3.928589
  H      -3.623803      1.465618      1.683064
  H      -4.673651      0.136438      2.197836
  H      -2.352146     -0.065637      0.198850
  H      -4.071197     -0.186634     -0.179145
  H      -3.032255     -2.454650     -0.045153
  H      -4.301424     -2.246540      1.170478
  H      -8.742882     -4.887725      4.919858
  H      -8.119538     -6.190388      3.920400
  H      -6.899430     -5.056184      6.482671
  H      -5.871925     -5.843512      5.286141
  H      -6.476197     -7.478600      6.968032
  H      -7.267168     -7.928081      5.447073
  H      -9.426431     -6.953054      6.267291
  H      -8.619672     -6.445025      7.780076
  H      -5.991343     -3.238001      5.118333
  H      -7.693567     -2.748141      5.029691
  H      -6.240531     -0.921046      4.191145
  H      -5.485462     -2.017300      3.032520
  H      -7.145470     -0.642104      1.857160
  H      -8.424142     -1.158679      2.969699
  H      -6.837822     -2.999440      1.086688
  H      -8.531425     -2.513228      0.880405
  H      -8.442808     -4.773194      1.915276
  H      -9.123631     -3.610473      3.045829
  H      -4.765954     -5.359559      7.186998
  H      -3.759922     -6.778574      7.493931
  H      -2.585748     -5.537585      9.348528
  H      -3.568026     -4.110430      9.007959
  H      -4.687483     -6.849606      9.844511
  H      -5.648749     -5.407037      9.501646
  H      -4.490571     -4.192843     11.390559
  H      -5.410867     -5.634661     11.919103
  H      -1.237014     -6.696621      6.588720
  H      -1.108559     -5.464405      7.829227
  H      -0.674429     -4.888391      4.858046
  H       0.666814     -5.280039      5.936802
  H       0.562580     -3.204521      7.047515
  H      -0.085947     -2.723274      5.474782
  H      -1.705411     -1.824347      6.990270
  H      -1.550097     -3.168752      8.114681
  H      -3.748566     -3.214832      6.826335
  H      -2.804157     -3.305188      5.328549
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.863440305260
  N      -2.613350     -3.767733      2.353241
  C      -2.125148     -4.732643      1.357197
  C      -2.288370     -6.149176      1.893529
  N      -3.624290     -6.300072      2.543953
  C      -4.724102     -6.381008      1.546321
  C      -6.052841     -5.987801      2.183359
  N      -5.877909     -4.802724      3.016239
  Mo     -3.966804     -4.532208      3.633668
  N      -3.217936     -5.625788      5.115748
  C      -2.921312     -7.025005      4.795755
  C      -3.663307     -7.423817      3.524500
  H      -3.234211     -7.713640      5.602525
  H      -1.834754     -7.200410      4.656233
  H      -4.722149     -7.609677      3.748779
  H      -3.233313     -8.341883      3.081611
  H      -6.763670     -5.822987      1.350291
  H      -6.461272     -6.846256      2.757167
  H      -4.482179     -5.674180      0.741062
  H      -4.775527     -7.396691      1.113949
  H      -1.049160     -4.609131      1.132304
  H      -2.645492     -4.637143      0.379815
  H      -1.533822     -6.331350      2.671109
  H      -2.156090     -6.904065      1.096664
  C      -2.322518     -2.346999      2.014657
  C      -0.863413     -2.140458      1.550960
  C       0.204112     -2.574254      2.550409
  C       1.607777     -2.552920      1.952832
  C       2.692406     -3.062165      2.881737
  Cl      2.525796     -4.842100      3.210497
  C      -2.606122     -1.498500      3.266409
  C      -2.636213      0.012916      3.017067
  C      -3.608877      0.392314      1.896448
  C      -3.293069     -0.384205      0.615570
  C      -3.277518     -1.894012      0.876377
  C      -7.122153     -4.262302      3.597816
  C      -7.804448     -5.291388      4.545261
  C      -6.915796     -5.765813      5.694646
  C      -7.298936     -7.112819      6.313313
  C      -8.643021     -7.055163      7.013561
  Cl     -9.061163     -8.636268      7.799654
  C      -6.782860     -2.986628      4.399688
  C      -6.384979     -1.793950      3.526009
  C      -7.422960     -1.485681      2.448287
  C      -7.699781     -2.737218      1.610612
  C      -8.156463     -3.884874      2.508257
  C      -2.794451     -5.147213      6.449426
  C      -3.730224     -5.749397      7.520177
  C      -3.548321     -5.287481      8.964654
  C      -4.603638     -5.907442      9.880915
  C      -4.526784     -5.459886     11.327379
  Cl     -2.995534     -6.009716     12.135728
  C      -1.317747     -5.504593      6.733999
  C      -0.399707     -4.654287      5.863319
  C      -0.445587     -3.175762      6.305034
  C      -1.773224     -2.834373      7.019370
  C      -2.950222     -3.596286      6.406794
  H      -0.716195     -2.679051      0.599479
  H      -0.711978     -1.077012      1.303663
  H      -0.026074     -3.580918      2.933845
  H       0.182476     -1.910457      3.430331
  H       1.629358     -3.136649      1.017232
  H       1.880893     -1.516286      1.682114
  H       2.654671     -2.573253      3.864115
  H       3.692142     -2.937051      2.449776
  H      -3.584004     -1.819163      3.669068
  H      -1.866683     -1.736775      4.046161
  H      -1.624126      0.370250      2.755207
  H      -2.910545      0.526909      3.952722
  H      -3.575791      1.478088      1.712600
  H      -4.638609      0.155053      2.215164
  H      -2.317350     -0.054539      0.219010
  H      -4.036424     -0.154037     -0.165328
  H      -3.020936     -2.433517     -0.050157
  H      -4.290362     -2.224758      1.165144
  H      -8.730402     -4.828559      4.925314
  H      -8.129077     -6.161575      3.946834
  H      -6.891819     -5.001268      6.489742
  H      -5.883776     -5.843147      5.313323
  H      -6.528432     -7.415566      7.041867
  H      -7.328736     -7.890980      5.532424
  H      -9.463876     -6.838779      6.319247
  H      -8.646923     -6.307829      7.818150
  H      -5.964324     -3.225930      5.108232
  H      -7.661973     -2.719037      5.011511
  H      -6.198079     -0.911931      4.160111
  H      -5.433079     -2.025472      3.024316
  H      -7.072664     -0.657958      1.810046
  H      -8.364300     -1.149161      2.919940
  H      -6.779076     -3.029814      1.076599
  H      -8.465606     -2.529829      0.846088
  H      -8.411158     -4.774229      1.910778
  H      -9.089524     -3.590646      3.021187
  H      -4.756707     -5.508425      7.202874
  H      -3.644863     -6.850109      7.490713
  H      -2.547157     -5.547329      9.341763
  H      -3.629395     -4.187803      9.025262
  H      -4.550207     -7.007936      9.834528
  H      -5.610805     -5.630435      9.517285
  H      -4.532219     -4.365543     11.416271
  H      -5.342433     -5.877161     11.929279
  H      -1.150989     -6.577155      6.555696
  H      -1.091028     -5.339672      7.799973
  H      -0.753807     -4.739235      4.822125
  H       0.634623     -5.027485      5.874894
  H       0.394565     -2.955578      6.982159
  H      -0.315850     -2.537111      5.417760
  H      -1.968597     -1.751655      6.972837
  H      -1.690007     -3.084501      8.089384
  H      -3.908708     -3.289994      6.853658
  H      -2.992597     -3.295839      5.334133
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.864446282135
  N      -2.609867     -3.764963      2.345791
  C      -2.138025     -4.723534      1.332688
  C      -2.278593     -6.143449      1.861663
  N      -3.598947     -6.305243      2.536829
  C      -4.719566     -6.398247      1.561877
  C      -6.036591     -6.010873      2.224328
  N      -5.851962     -4.812031      3.036183
  Mo     -3.938715     -4.546700      3.643661
  N      -3.203174     -5.647126      5.120868
  C      -2.861763     -7.028297      4.782021
  C      -3.611183     -7.431374      3.516774
  H      -3.140083     -7.739114      5.582355
  H      -1.771268     -7.161315      4.628246
  H      -4.664544     -7.628443      3.753894
  H      -3.175645     -8.341256      3.064168
  H      -6.769568     -5.866732      1.407488
  H      -6.422259     -6.863101      2.822736
  H      -4.500352     -5.693144      0.748820
  H      -4.769965     -7.416327      1.135528
  H      -1.068213     -4.591976      1.087083
  H      -2.679322     -4.625108      0.367539
  H      -1.510988     -6.324768      2.626606
  H      -2.154186     -6.892162      1.057403
  C      -2.319890     -2.344967      2.005043
  C      -0.861264     -2.146437      1.535585
  C       0.203309     -2.592661      2.533124
  C       1.604248     -2.623063      1.929614
  C       2.675810     -3.144207      2.866303
  Cl      2.453440     -4.910636      3.235113
  C      -2.593310     -1.499817      3.260999
  C      -2.609535      0.012160      3.019953
  C      -3.582931      0.403173      1.904183
  C      -3.282768     -0.372029      0.619793
  C      -3.277844     -1.882667      0.874438
  C      -7.099477     -4.252820      3.598596
  C      -7.791129     -5.265813      4.554039
  C      -6.913757     -5.730139      5.714003
  C      -7.324157     -7.056468      6.359839
  C      -8.670259     -6.957176      7.051400
  Cl     -9.121686     -8.509776      7.875262
  C      -6.766960     -2.968702      4.387270
  C      -6.361056     -1.784576      3.505783
  C      -7.386958     -1.489481      2.413602
  C      -7.658319     -2.749759      1.588876
  C      -8.124980     -3.885726      2.495651
  C      -2.805140     -5.153446      6.453156
  C      -3.703119     -5.814367      7.521461
  C      -3.539497     -5.350649      8.967559
  C      -4.559558     -6.026310      9.883815
  C      -4.498011     -5.587845     11.333106
  Cl     -2.937394     -6.068065     12.129419
  C      -1.310534     -5.427562      6.730558
  C      -0.442079     -4.521449      5.865023
  C      -0.577841     -3.050313      6.312343
  C      -1.919377     -2.792603      7.030083
  C      -3.057771     -3.613516      6.423065
  H      -0.720633     -2.684461      0.583594
  H      -0.701987     -1.084106      1.289150
  H      -0.055198     -3.585293      2.934175
  H       0.209648     -1.913068      3.401721
  H       1.607551     -3.225165      1.005621
  H       1.904676     -1.600107      1.637966
  H       2.657373     -2.632217      3.837134
  H       3.677578     -3.060433      2.429600
  H      -3.572143     -1.816789      3.660949
  H      -1.857442     -1.754831      4.036250
  H      -1.595281      0.361619      2.757311
  H      -2.877237      0.524400      3.958117
  H      -3.541171      1.488634      1.722212
  H      -4.613145      0.174730      2.227818
  H      -2.306161     -0.050341      0.220024
  H      -4.027046     -0.132643     -0.156868
  H      -3.028384     -2.419833     -0.055040
  H      -4.292041     -2.206908      1.164276
  H      -8.714104     -4.789406      4.923607
  H      -8.116318     -6.140588      3.963728
  H      -6.879464     -4.949259      6.492665
  H      -5.881481     -5.831125      5.338831
  H      -6.563567     -7.355167      7.099824
  H      -7.363965     -7.852145      5.598101
  H      -9.483943     -6.743107      6.348518
  H      -8.664277     -6.190311      7.836827
  H      -5.954940     -3.203073      5.102415
  H      -7.651416     -2.696888      4.988737
  H      -6.184771     -0.895749      4.132672
  H      -5.402878     -2.018802      3.018760
  H      -7.030950     -0.669684      1.768915
  H      -8.331558     -1.147684      2.874073
  H      -6.733059     -3.050652      1.068421
  H      -8.415686     -2.550422      0.814383
  H      -8.377728     -4.779866      1.905595
  H      -9.061422     -3.581922      2.996295
  H      -4.742611     -5.631852      7.207425
  H      -3.555474     -6.908064      7.487397
  H      -2.525488     -5.564553      9.338315
  H      -3.673490     -4.256945      9.035518
  H      -4.454603     -7.122097      9.827253
  H      -5.580051     -5.794101      9.527274
  H      -4.557469     -4.496225     11.431818
  H      -5.288926     -6.049965     11.934775
  H      -1.089311     -6.488912      6.544273
  H      -1.091226     -5.256245      7.796852
  H      -0.790342     -4.621949      4.823154
  H       0.611573     -4.834902      5.875442
  H       0.246540     -2.780752      6.990316
  H      -0.485490     -2.402320      5.427707
  H      -2.174703     -1.722264      6.995694
  H      -1.817805     -3.050673      8.096388
  H      -4.024909     -3.369661      6.886051
  H      -3.130263     -3.295016      5.353696
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.865198420021
  N      -2.615481     -3.752851      2.332556
  C      -2.157397     -4.704424      1.305969
  C      -2.273747     -6.125816      1.830224
  N      -3.575906     -6.298201      2.529873
  C      -4.713269     -6.400216      1.574909
  C      -6.018640     -6.018986      2.257137
  N      -5.826634     -4.810586      3.057631
  Mo     -3.910527     -4.548346      3.655544
  N      -3.168113     -5.653136      5.122426
  C      -2.795793     -7.017568      4.765844
  C      -3.558944     -7.423153      3.508544
  H      -3.046215     -7.746306      5.560189
  H      -1.703919     -7.118581      4.598019
  H      -4.606373     -7.629205      3.763333
  H      -3.122339     -8.326199      3.044523
  H      -6.768311     -5.887538      1.454204
  H      -6.387052     -6.868064      2.870692
  H      -4.510157     -5.692407      0.760255
  H      -4.761265     -7.418512      1.148104
  H      -1.093878     -4.563419      1.041963
  H      -2.717154     -4.603220      0.352476
  H      -1.492184     -6.304491      2.581617
  H      -2.158260     -6.869505      1.019618
  C      -2.333262     -2.332550      1.986531
  C      -0.869997     -2.135916      1.524180
  C       0.184446     -2.607286      2.521922
  C       1.585407     -2.683158      1.921525
  C       2.634306     -3.236641      2.865434
  Cl      2.350374     -4.993995      3.236137
  C      -2.608626     -1.486058      3.240990
  C      -2.618960      0.024625      3.000202
  C      -3.589488      0.415571      1.882798
  C      -3.292840     -0.361671      0.600089
  C      -3.289635     -1.871507      0.855670
  C      -7.085509     -4.251589      3.604842
  C      -7.781585     -5.268194      4.551932
  C      -6.919536     -5.739347      5.717618
  C      -7.367617     -7.054438      6.363456
  C      -8.718716     -6.920435      7.038829
  Cl     -9.213234     -8.456625      7.868033
  C      -6.768473     -2.967126      4.393865
  C      -6.358447     -1.782608      3.516750
  C      -7.373155     -1.492309      2.413289
  C      -7.634001     -2.753397      1.588514
  C      -8.104917     -3.889056      2.492908
  C      -2.786024     -5.150601      6.457219
  C      -3.678008     -5.835243      7.517002
  C      -3.528287     -5.368333      8.964720
  C      -4.539821     -6.055350      9.881365
  C      -4.478598     -5.619973     11.331293
  Cl     -2.910242     -6.085204     12.121068
  C      -1.288490     -5.396644      6.746691
  C      -0.421857     -4.462625      5.908373
  C      -0.598553     -3.002400      6.375689
  C      -1.956860     -2.782619      7.063684
  C      -3.071598     -3.616558      6.431456
  H      -0.728388     -2.666653      0.568921
  H      -0.702127     -1.073170      1.287609
  H      -0.105829     -3.591828      2.920867
  H       0.214705     -1.927431      3.389995
  H       1.575746     -3.286789      0.998812
  H       1.919676     -1.671568      1.627977
  H       2.626873     -2.723599      3.835562
  H       3.641878     -3.187649      2.437177
  H      -3.589963     -1.801659      3.634754
  H      -1.880664     -1.749934      4.017939
  H      -1.603184      0.370298      2.739673
  H      -2.886885      0.539926      3.936226
  H      -3.544690      1.500163      1.697029
  H      -4.620311      0.191325      2.207638
  H      -2.315742     -0.043208      0.199186
  H      -4.036152     -0.120817     -0.176637
  H      -3.038676     -2.408959     -0.072979
  H      -4.305285     -2.194359      1.141052
  H      -8.706294     -4.791156      4.916082
  H      -8.101400     -6.139503      3.954987
  H      -6.874551     -4.955910      6.493415
  H      -5.885066     -5.861523      5.354311
  H      -6.624147     -7.367590      7.113193
  H      -7.416009     -7.851956      5.604709
  H      -9.520549     -6.693443      6.326872
  H      -8.704226     -6.148681      7.819014
  H      -5.965929     -3.198158      5.117777
  H      -7.663368     -2.701436      4.982397
  H      -6.193193     -0.892331      4.144256
  H      -5.394028     -2.012723      3.041057
  H      -7.013763     -0.672387      1.770949
  H      -8.322703     -1.152706      2.864958
  H      -6.702876     -3.053166      1.078426
  H      -8.383521     -2.557338      0.805884
  H      -8.352744     -4.783729      1.902185
  H      -9.045383     -3.585090      2.985601
  H      -4.718727     -5.677632      7.195656
  H      -3.505008     -6.924999      7.483192
  H      -2.512850     -5.570706      9.337165
  H      -3.676401     -4.277074      9.032172
  H      -4.425293     -7.149554      9.820971
  H      -5.563436     -5.831734      9.529242
  H      -4.549475     -4.529617     11.434044
  H      -5.262463     -6.091985     11.934324
  H      -1.050186     -6.453175      6.554303
  H      -1.085182     -5.231023      7.816567
  H      -0.745365     -4.552606      4.857627
  H       0.636472     -4.757474      5.936939
  H       0.203339     -2.724967      7.077061
  H      -0.496966     -2.335410      5.507327
  H      -2.228131     -1.715926      7.041019
  H      -1.875058     -3.057348      8.127251
  H      -4.044671     -3.396863      6.892395
  H      -3.139658     -3.279337      5.364483
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.865817121217
  N      -2.609307     -3.755265      2.326713
  C      -2.170503     -4.704142      1.290138
  C      -2.271319     -6.125344      1.816923
  N      -3.560433     -6.303191      2.536727
  C      -4.710332     -6.421111      1.600110
  C      -6.005521     -6.039278      2.299261
  N      -5.811054     -4.815308      3.078495
  Mo     -3.891353     -4.549470      3.660877
  N      -3.156160     -5.653356      5.128463
  C      -2.748127     -7.002665      4.765630
  C      -3.518348     -7.422907      3.517840
  H      -2.968238     -7.740812      5.560458
  H      -1.656000     -7.072033      4.582590
  H      -4.560273     -7.642476      3.786029
  H      -3.075298     -8.321603      3.051503
  H      -6.770017     -5.927289      1.507556
  H      -6.355096     -6.883644      2.930492
  H      -4.521741     -5.718239      0.777721
  H      -4.758248     -7.443008      1.181127
  H      -1.114169     -4.558709      1.002166
  H      -2.751916     -4.604154      0.349686
  H      -1.475589     -6.298923      2.554690
  H      -2.165569     -6.868720      1.004512
  C      -2.320553     -2.332649      1.983646
  C      -0.860426     -2.133612      1.508775
  C       0.200912     -2.626115      2.491812
  C       1.589084     -2.728513      1.865048
  C       2.645081     -3.306440      2.787132
  Cl      2.336574     -5.059441      3.155678
  C      -2.571742     -1.482320      3.239818
  C      -2.581760      0.027296      2.996799
  C      -3.570369      0.418380      1.896010
  C      -3.296240     -0.360643      0.609665
  C      -3.291562     -1.869934      0.866525
  C      -7.072018     -4.245458      3.611642
  C      -7.781654     -5.259636      4.552862
  C      -6.912286     -5.744553      5.709198
  C      -7.377689     -7.046431      6.370417
  C      -8.714362     -6.880859      7.067059
  Cl     -9.222593     -8.401108      7.915334
  C      -6.747437     -2.967014      4.403508
  C      -6.322055     -1.786304      3.530491
  C      -7.324446     -1.484214      2.419185
  C      -7.590323     -2.741866      1.591798
  C      -8.079733     -3.872072      2.492566
  C      -2.804548     -5.143025      6.464352
  C      -3.671815     -5.867287      7.519984
  C      -3.553191     -5.399869      8.970371
  C      -4.542962     -6.132745      9.875139
  C      -4.507119     -5.702753     11.327973
  Cl     -2.925116     -6.106802     12.123289
  C      -1.298147     -5.328286      6.758956
  C      -0.471477     -4.354258      5.926693
  C      -0.709314     -2.905344      6.394152
  C      -2.081078     -2.738851      7.070574
  C      -3.150632     -3.624442      6.430212
  H      -0.731944     -2.650242      0.544026
  H      -0.689186     -1.069253      1.284799
  H      -0.101693     -3.604457      2.894935
  H       0.259417     -1.949658      3.360217
  H       1.551240     -3.327998      0.940647
  H       1.939298     -1.723488      1.567522
  H       2.665699     -2.798832      3.759681
  H       3.645452     -3.275660      2.340678
  H      -3.546415     -1.791211      3.653746
  H      -1.830784     -1.747545      4.004694
  H      -1.569625      0.369982      2.719148
  H      -2.832798      0.545822      3.935627
  H      -3.526280      1.502662      1.707641
  H      -4.595891      0.196950      2.239020
  H      -2.325655     -0.043972      0.191344
  H      -4.052259     -0.118674     -0.154386
  H      -3.056362     -2.407998     -0.065733
  H      -4.303849     -2.190589      1.166445
  H      -8.701331     -4.777734      4.923344
  H      -8.113705     -6.124404      3.953614
  H      -6.837459     -4.958766      6.480422
  H      -5.886793     -5.889664      5.329060
  H      -6.628316     -7.371713      7.109993
  H      -7.453936     -7.846611      5.616790
  H      -9.524054     -6.644018      6.367421
  H      -8.671420     -6.103834      7.841061
  H      -5.950215     -3.207215      5.129500
  H      -7.642562     -2.693079      4.988242
  H      -6.152966     -0.897901      4.160076
  H      -5.355657     -2.022613      3.061224
  H      -6.951108     -0.667243      1.780948
  H      -8.274641     -1.134864      2.862120
  H      -6.658115     -3.051952      1.089809
  H      -8.330716     -2.537951      0.802375
  H      -8.332751     -4.764597      1.900492
  H      -9.020842     -3.559001      2.978184
  H      -4.715946     -5.754492      7.193332
  H      -3.450302     -6.947783      7.484660
  H      -2.533285     -5.561478      9.349636
  H      -3.746572     -4.316392      9.041545
  H      -4.385397     -7.221313      9.808522
  H      -5.572624     -5.948125      9.518159
  H      -4.623137     -4.616897     11.436534
  H      -5.273800     -6.210088     11.924473
  H      -1.015301     -6.372503      6.559847
  H      -1.103216     -5.163018      7.829974
  H      -0.786342     -4.454334      4.874818
  H       0.597935     -4.604171      5.958987
  H       0.075543     -2.595879      7.101900
  H      -0.626434     -2.232747      5.525517
  H      -2.395992     -1.684414      7.042352
  H      -2.000017     -3.005948      8.135975
  H      -4.136803     -3.444455      6.880892
  H      -3.215670     -3.291982      5.360107
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.866315152459
  N      -2.613645     -3.739005      2.308819
  C      -2.184820     -4.682339      1.263461
  C      -2.265547     -6.104809      1.791024
  N      -3.543703     -6.294464      2.527878
  C      -4.704981     -6.428241      1.606757
  C      -5.991648     -6.055592      2.325421
  N      -5.800088     -4.819734      3.088881
  Mo     -3.877251     -4.540821      3.657266
  N      -3.135891     -5.645252      5.123081
  C      -2.700536     -6.983231      4.750791
  C      -3.476953     -7.412755      3.509936
  H      -2.895318     -7.730558      5.543399
  H      -1.609380     -7.027043      4.553938
  H      -4.512827     -7.645471      3.791474
  H      -3.028224     -8.306492      3.039032
  H      -6.772895     -5.963480      1.547427
  H      -6.317265     -6.898392      2.971586
  H      -4.534567     -5.726053      0.779460
  H      -4.749103     -7.451896      1.191868
  H      -1.135052     -4.526346      0.956557
  H      -2.784142     -4.585829      0.333673
  H      -1.456961     -6.270327      2.516926
  H      -2.163985     -6.846499      0.976508
  C      -2.322742     -2.315257      1.971567
  C      -0.859169     -2.118517      1.506865
  C       0.189838     -2.647204      2.483628
  C       1.574742     -2.778203      1.855822
  C       2.612487     -3.397959      2.771498
  Cl      2.251604     -5.145463      3.120067
  C      -2.576435     -1.469550      3.231007
  C      -2.584062      0.041428      2.993447
  C      -3.567480      0.439060      1.889892
  C      -3.286516     -0.334505      0.600920
  C      -3.285961     -1.845613      0.850412
  C      -7.066284     -4.249667      3.611814
  C      -7.779180     -5.259634      4.556598
  C      -6.908916     -5.749857      5.711108
  C      -7.395750     -7.034008      6.391421
  C      -8.720402     -6.832802      7.101569
  Cl     -9.247375     -8.331512      7.976644
  C      -6.750693     -2.963363      4.396162
  C      -6.326851     -1.788560      3.515268
  C      -7.324589     -1.499073      2.395804
  C      -7.579709     -2.765206      1.577261
  C      -8.069127     -3.890215      2.484979
  C      -2.801848     -5.136919      6.464903
  C      -3.660389     -5.882948      7.512898
  C      -3.555915     -5.417774      8.965550
  C      -4.531663     -6.171862      9.868468
  C      -4.502477     -5.743942     11.322437
  Cl     -2.911898     -6.117725     12.115877
  C      -1.294119     -5.304556      6.769545
  C      -0.472264     -4.305051      5.963708
  C      -0.735461     -2.867913      6.455646
  C      -2.123758     -2.728684      7.107599
  C      -3.168936     -3.623786      6.437771
  H      -0.729577     -2.614021      0.530499
  H      -0.678275     -1.050556      1.309336
  H      -0.137958     -3.623216      2.872157
  H       0.264783     -1.984354      3.361512
  H       1.521139     -3.364639      0.923695
  H       1.953803     -1.779398      1.571691
  H       2.646423     -2.902720      3.750335
  H       3.613982     -3.391809      2.326144
  H      -3.552219     -1.777524      3.643630
  H      -1.836283     -1.737830      3.996998
  H      -1.570320      0.384760      2.721507
  H      -2.838503      0.556494      3.933640
  H      -3.521396      1.524416      1.706813
  H      -4.594871      0.217197      2.226777
  H      -2.313072     -0.017029      0.189172
  H      -4.038369     -0.087344     -0.166033
  H      -3.046321     -2.379172     -0.083620
  H      -4.300820     -2.165715      1.142384
  H      -8.696428     -4.774031      4.928924
  H      -8.117146     -6.124171      3.959573
  H      -6.809938     -4.957339      6.472901
  H      -5.890998     -5.920096      5.322644
  H      -6.645453     -7.368393      7.126118
  H      -7.497242     -7.840262      5.646825
  H      -9.534074     -6.589622      6.408465
  H      -8.652376     -6.046100      7.864332
  H      -5.953922     -3.193498      5.126374
  H      -7.649338     -2.687142      4.975098
  H      -6.163746     -0.893706      4.137889
  H      -5.357247     -2.025267      3.052571
  H      -6.950311     -0.685838      1.752994
  H      -8.279044     -1.149299      2.829782
  H      -6.642668     -3.075723      1.084079
  H      -8.315934     -2.571744      0.780996
  H      -8.316001     -4.788877      1.898896
  H      -9.013828     -3.577866      2.964596
  H      -4.705895     -5.791978      7.182885
  H      -3.413885     -6.958091      7.473827
  H      -2.533579     -5.560086      9.346808
  H      -3.770992     -4.338101      9.038453
  H      -4.353020     -7.257371      9.800437
  H      -5.565253     -6.006218      9.512612
  H      -4.639986     -4.660595     11.433031
  H      -5.258387     -6.267642     11.918843
  H      -0.995092     -6.341311      6.553809
  H      -1.110633     -5.156551      7.845421
  H      -0.770957     -4.392369      4.905924
  H       0.600513     -4.541273      6.006130
  H       0.032352     -2.563896      7.184590
  H      -0.643102     -2.174768      5.604465
  H      -2.453242     -1.678559      7.085780
  H      -2.060643     -3.006899      8.171718
  H      -4.166046     -3.460967      6.872044
  H      -3.213715     -3.282576      5.368540
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.866678533135
  N      -2.621216     -3.722182      2.293348
  C      -2.204845     -4.656446      1.236126
  C      -2.262126     -6.081468      1.762554
  N      -3.528311     -6.287666      2.516573
  C      -4.701092     -6.439544      1.612113
  C      -5.977933     -6.079039      2.353342
  N      -5.792090     -4.829636      3.097932
  Mo     -3.866530     -4.533419      3.652788
  N      -3.110986     -5.639803      5.113632
  C      -2.649472     -6.966547      4.731336
  C      -3.431957     -7.405740      3.497475
  H      -2.817892     -7.722181      5.521804
  H      -1.560775     -6.984623      4.518201
  H      -4.459837     -7.655563      3.793691
  H      -2.975961     -8.292375      3.019909
  H      -6.778717     -6.011894      1.592930
  H      -6.273408     -6.919567      3.017251
  H      -4.551322     -5.737151      0.780684
  H      -4.740315     -7.464724      1.200840
  H      -1.163485     -4.487070      0.907844
  H      -2.824474     -4.562078      0.319335
  H      -1.439856     -6.236737      2.475470
  H      -2.163684     -6.820437      0.945231
  C      -2.326049     -2.296819      1.972773
  C      -0.856987     -2.099884      1.522854
  C       0.178598     -2.672591      2.489284
  C       1.560639     -2.826559      1.860884
  C       2.574151     -3.505625      2.761795
  Cl      2.154516     -5.250246      3.058492
  C      -2.585504     -1.465187      3.241834
  C      -2.591110      0.049101      3.021175
  C      -3.566145      0.461144      1.915028
  C      -3.273151     -0.297101      0.618679
  C      -3.278386     -1.811712      0.849186
  C      -7.065259     -4.259971      3.605161
  C      -7.781096     -5.263178      4.555630
  C      -6.911963     -5.751697      5.712534
  C      -7.423960     -7.008945      6.423539
  C      -8.731980     -6.760279      7.149246
  Cl     -9.278126     -8.225839      8.067971
  C      -6.763894     -2.961327      4.376750
  C      -6.336516     -1.798155      3.482274
  C      -7.326734     -1.525482      2.351427
  C      -7.570298     -2.804125      1.547685
  C      -8.061114     -3.919768      2.466909
  C      -2.789558     -5.132580      6.459436
  C      -3.634474     -5.899642      7.504078
  C      -3.553693     -5.428852      8.956669
  C      -4.509860     -6.209717      9.858180
  C      -4.496346     -5.776630     11.311337
  Cl     -2.897541     -6.101320     12.110268
  C      -1.278377     -5.277384      6.767556
  C      -0.469774     -4.252980      5.979630
  C      -0.759138     -2.826899      6.490856
  C      -2.159741     -2.716290      7.126098
  C      -3.179608     -3.626556      6.434780
  H      -0.723003     -2.562866      0.530454
  H      -0.667596     -1.027096      1.363974
  H      -0.173347     -3.649709      2.852460
  H       0.266438     -2.032518      3.382932
  H       1.490826     -3.385909      0.913140
  H       1.973114     -1.832933      1.605540
  H       2.618205     -3.040420      3.755070
  H       3.577473     -3.519543      2.320455
  H      -3.563553     -1.773917      3.649288
  H      -1.847656     -1.740329      4.008901
  H      -1.575597      0.395954      2.760057
  H      -2.851556      0.552995      3.966082
  H      -3.517691      1.548802      1.745819
  H      -4.596555      0.235790      2.240364
  H      -2.295372      0.023929      0.219571
  H      -4.018242     -0.038986     -0.151628
  H      -3.031834     -2.333394     -0.089909
  H      -4.296667     -2.132662      1.128407
  H      -8.698287     -4.775550      4.925845
  H      -8.120660     -6.131246      3.963483
  H      -6.785853     -4.946361      6.456852
  H      -5.903056     -5.954029      5.317653
  H      -6.672356     -7.350671      7.153537
  H      -7.557536     -7.825758      5.695135
  H      -9.551291     -6.514833      6.463366
  H      -8.633195     -5.957451      7.891989
  H      -5.972075     -3.175125      5.117419
  H      -7.669824     -2.679107      4.941544
  H      -6.177719     -0.893817      4.092712
  H      -5.364079     -2.041249      3.028436
  H      -6.948507     -0.719963      1.700855
  H      -8.285913     -1.171870      2.771993
  H      -6.627528     -3.117383      1.066900
  H      -8.300731     -2.625192      0.742456
  H      -8.301221     -4.826991      1.891093
  H      -9.009903     -3.605766      2.937979
  H      -4.680907     -5.841683      7.168598
  H      -3.352770     -6.966597      7.467366
  H      -2.529731     -5.538858      9.344781
  H      -3.802241     -4.355762      9.024662
  H      -4.297946     -7.289745      9.795551
  H      -5.547310     -6.076172      9.499535
  H      -4.665763     -4.697233     11.417819
  H      -5.238164     -6.320556     11.907568
  H      -0.960419     -6.305306      6.536481
  H      -1.101175     -5.142886      7.846517
  H      -0.757009     -4.334348      4.918138
  H       0.607160     -4.471698      6.028143
  H      -0.004534     -2.525114      7.234595
  H      -0.666860     -2.115245      5.655157
  H      -2.508151     -1.672369      7.105362
  H      -2.107068     -2.998581      8.189869
  H      -4.186579     -3.480409      6.852922
  H      -3.204611     -3.285431      5.364639
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.866959128424
  N      -2.626374     -3.710085      2.268959
  C      -2.226459     -4.639122      1.202076
  C      -2.261821     -6.064517      1.729842
  N      -3.514247     -6.283591      2.503462
  C      -4.701807     -6.451497      1.620543
  C      -5.965745     -6.099445      2.387687
  N      -5.780829     -4.837648      3.111991
  Mo     -3.850804     -4.525593      3.641465
  N      -3.078549     -5.630308      5.096104
  C      -2.595568     -6.947576      4.707085
  C      -3.387006     -7.399450      3.483570
  H      -2.738407     -7.707425      5.498305
  H      -1.510215     -6.942851      4.477933
  H      -4.406281     -7.664681      3.794656
  H      -2.925239     -8.279246      2.999607
  H      -6.787659     -6.056215      1.648994
  H      -6.229536     -6.934937      3.071285
  H      -4.573622     -5.751289      0.783825
  H      -4.739233     -7.479005      1.215113
  H      -1.194677     -4.459326      0.849994
  H      -2.867891     -4.548632      0.300264
  H      -1.426651     -6.209706      2.429693
  H      -2.169278     -6.803435      0.911848
  C      -2.328377     -2.285262      1.955848
  C      -0.853587     -2.092523      1.521089
  C       0.164843     -2.689149      2.491459
  C       1.550802     -2.867601      1.879105
  C       2.531824     -3.585294      2.786164
  Cl      2.059360     -5.321826      3.053883
  C      -2.594271     -1.457809      3.226546
  C      -2.599565      0.057672      3.011333
  C      -3.564938      0.473783      1.898526
  C      -3.258949     -0.278845      0.602183
  C      -3.269449     -1.794207      0.826295
  C      -7.055146     -4.264175      3.613466
  C      -7.769948     -5.257980      4.572939
  C      -6.897263     -5.744252      5.727496
  C      -7.432872     -6.969867      6.474894
  C      -8.717591     -6.667355      7.221291
  Cl     -9.282096     -8.094158      8.188832
  C      -6.756926     -2.957638      4.372512
  C      -6.326144     -1.804889      3.466031
  C      -7.314413     -1.540850      2.331934
  C      -7.559124     -2.827337      1.541146
  C      -8.050713     -3.933142      2.471466
  C      -2.778223     -5.127455      6.448269
  C      -3.610350     -5.925173      7.479108
  C      -3.565590     -5.459683      8.934437
  C      -4.499413     -6.283700      9.820467
  C      -4.521609     -5.856907     11.275330
  Cl     -2.920907     -6.120063     12.093120
  C      -1.266131     -5.241597      6.765913
  C      -0.476305     -4.184359      6.003608
  C      -0.802721     -2.775763      6.538266
  C      -2.215493     -2.706215      7.154099
  C      -3.201838     -3.631282      6.434091
  H      -0.711534     -2.538634      0.522164
  H      -0.656423     -1.018280      1.383475
  H      -0.208843     -3.662939      2.841094
  H       0.252780     -2.058078      3.391503
  H       1.479025     -3.413562      0.923763
  H       1.993579     -1.882712      1.642290
  H       2.571480     -3.134741      3.786259
  H       3.541260     -3.621290      2.360746
  H      -3.573978     -1.765571      3.630431
  H      -1.859397     -1.732965      3.995639
  H      -1.582573      0.406557      2.759683
  H      -2.867375      0.557288      3.956290
  H      -3.515339      1.562009      1.734716
  H      -4.598273      0.246300      2.212677
  H      -2.276731      0.042229      0.214765
  H      -3.995843     -0.016541     -0.174343
  H      -3.015026     -2.312230     -0.112453
  H      -4.290920     -2.113817      1.094604
  H      -8.683108     -4.765233      4.946093
  H      -8.116634     -6.128261      3.988176
  H      -6.737219     -4.925573      6.450113
  H      -5.900321     -5.982465      5.323012
  H      -6.677262     -7.319855      7.196717
  H      -7.606106     -7.797042      5.766926
  H      -9.545066     -6.417351      6.547182
  H      -8.581853     -5.849341      7.941115
  H      -5.967739     -3.160407      5.118197
  H      -7.665272     -2.668581      4.929395
  H      -6.163301     -0.894865      4.066569
  H      -5.355174     -2.056908      3.013906
  H      -6.932907     -0.742996      1.674007
  H      -8.273248     -1.180350      2.746881
  H      -6.616305     -3.146914      1.064975
  H      -8.288470     -2.656349      0.733456
  H      -8.292968     -4.845133      1.905048
  H      -8.998591     -3.613233      2.940442
  H      -4.654238     -5.901317      7.131428
  H      -3.290578     -6.981357      7.440194
  H      -2.542974     -5.529629      9.335199
  H      -3.858281     -4.398046      9.004243
  H      -4.241097     -7.353389      9.757541
  H      -5.537087     -6.192622      9.450002
  H      -4.736130     -4.785907     11.383991
  H      -5.247789     -6.433351     11.859882
  H      -0.922425     -6.256625      6.516621
  H      -1.100794     -5.124286      7.848805
  H      -0.750635     -4.256433      4.938377
  H       0.605248     -4.378349      6.059139
  H      -0.065353     -2.475676      7.299389
  H      -0.713605     -2.043445      5.720516
  H      -2.589344     -1.671180      7.138974
  H      -2.172139     -2.998587      8.215343
  H      -4.219985     -3.511251      6.831654
  H      -3.207288     -3.282391      5.366076
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.867246318651
  N      -2.635521     -3.694229      2.246011
  C      -2.256733     -4.615563      1.165180
  C      -2.265939     -6.041993      1.690105
  N      -3.500831     -6.277524      2.486623
  C      -4.704255     -6.462955      1.627738
  C      -5.954680     -6.121711      2.420949
  N      -5.772199     -4.848781      3.126369
  Mo     -3.838011     -4.518065      3.629388
  N      -3.042786     -5.619957      5.074686
  C      -2.535335     -6.924860      4.675735
  C      -3.336470     -7.391733      3.463640
  H      -2.647170     -7.689243      5.467241
  H      -1.454506     -6.892452      4.428421
  H      -4.345015     -7.677324      3.790611
  H      -2.866198     -8.261301      2.970135
  H      -6.797186     -6.102822      1.705211
  H      -6.184640     -6.951808      3.123589
  H      -4.600499     -5.764553      0.786160
  H      -4.738260     -7.492795      1.227835
  H      -1.236678     -4.424461      0.786432
  H      -2.922991     -4.526948      0.281556
  H      -1.416235     -6.176871      2.374138
  H      -2.180162     -6.779195      0.869749
  C      -2.327867     -2.270021      1.947522
  C      -0.846040     -2.087671      1.527918
  C       0.151630     -2.716747      2.499529
  C       1.540283     -2.928208      1.904504
  C       2.479956     -3.695018      2.815774
  Cl      1.943420     -5.419432      3.044350
  C      -2.594379     -1.452566      3.224825
  C      -2.591953      0.065304      3.023857
  C      -3.547136      0.496237      1.908328
  C      -3.232761     -0.243845      0.607255
  C      -3.255631     -1.761017      0.815622
  C      -7.050099     -4.276118      3.620458
  C      -7.761373     -5.264052      4.586601
  C      -6.888072     -5.747851      5.739978
  C      -7.450390     -6.939780      6.521095
  C      -8.710160     -6.580449      7.285019
  Cl     -9.296245     -7.965889      8.299084
  C      -6.762573     -2.959703      4.366034
  C      -6.330289     -1.816604      3.447645
  C      -7.315617     -1.566500      2.308229
  C      -7.555291     -2.862473      1.531622
  C      -8.045409     -3.959427      2.472975
  C      -2.761066     -5.120859      6.432839
  C      -3.574425     -5.948517      7.454552
  C      -3.567970     -5.478449      8.908892
  C      -4.475038     -6.340615      9.786288
  C      -4.537181     -5.909562     11.238666
  Cl     -2.937669     -6.097213     12.079640
  C      -1.247956     -5.196576      6.756284
  C      -0.484849     -4.105177      6.014975
  C      -0.854229     -2.714902      6.567218
  C      -2.274710     -2.692929      7.169269
  C      -3.225792     -3.637400      6.427814
  H      -0.698501     -2.515028      0.521988
  H      -0.635277     -1.012993      1.414845
  H      -0.250367     -3.684716      2.833216
  H       0.243298     -2.097370      3.407095
  H       1.464886     -3.455901      0.939193
  H       2.020759     -1.955819      1.691725
  H       2.515425     -3.264097      3.824616
  H       3.495324     -3.758647      2.408425
  H      -3.576929     -1.756919      3.624027
  H      -1.862747     -1.736070      3.993139
  H      -1.572037      0.412414      2.782109
  H      -2.863450      0.556172      3.972210
  H      -3.492573      1.585890      1.756719
  H      -4.583917      0.268204      2.211005
  H      -2.244553      0.074418      0.233327
  H      -3.960323      0.030902     -0.173586
  H      -2.996202     -2.271259     -0.125917
  H      -4.281734     -2.075475      1.071506
  H      -8.672402     -4.768721      4.961680
  H      -8.110128     -6.136913      4.006884
  H      -6.694854     -4.917395      6.440295
  H      -5.903023     -6.022882      5.329609
  H      -6.693774     -7.301226      7.235577
  H      -7.665082     -7.774429      5.833835
  H      -9.543899     -6.322551      6.621845
  H      -8.536651     -5.749934      7.981850
  H      -5.978251     -3.146677      5.120048
  H      -7.676970     -2.667560      4.910905
  H      -6.168277     -0.899964      4.038003
  H      -5.358939     -2.074912      2.999616
  H      -6.932897     -0.775599      1.642642
  H      -8.276292     -1.202651      2.715716
  H      -6.610083     -3.185135      1.062297
  H      -8.282781     -2.703213      0.720040
  H      -8.285166     -4.877381      1.915594
  H      -8.994466     -3.636704      2.937713
  H      -4.614170     -5.965652      7.095237
  H      -3.212776     -6.991267      7.420804
  H      -2.548683     -5.500426      9.323898
  H      -3.909196     -4.430990      8.970836
  H      -4.166258     -7.397269      9.733176
  H      -5.510706     -6.299773      9.401714
  H      -4.801313     -4.849000     11.339694
  H      -5.244670     -6.516093     11.815507
  H      -0.875239     -6.196871      6.490128
  H      -1.092265     -5.093249      7.842142
  H      -0.750283     -4.172012      4.947874
  H       0.601640     -4.268835      6.074570
  H      -0.132533     -2.409506      7.340926
  H      -0.777557     -1.966516      5.763008
  H      -2.679441     -1.669491      7.158476
  H      -2.233069     -2.993089      8.228279
  H      -4.252679     -3.548102      6.808976
  H      -3.219955     -3.282699      5.361124
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.867509710023
  N      -2.647149     -3.676503      2.222031
  C      -2.289771     -4.590332      1.127249
  C      -2.271658     -6.017684      1.647786
  N      -3.486638     -6.270569      2.469135
  C      -4.705151     -6.475885      1.635712
  C      -5.943397     -6.144005      2.451254
  N      -5.763810     -4.861839      3.140455
  Mo     -3.826687     -4.509730      3.614910
  N      -3.002136     -5.604444      5.049023
  C      -2.472041     -6.896973      4.641694
  C      -3.282669     -7.381568      3.442516
  H      -2.552464     -7.663140      5.435059
  H      -1.396400     -6.838080      4.376750
  H      -4.279359     -7.689344      3.785124
  H      -2.802319     -8.239563      2.939066
  H      -6.801950     -6.145642      1.755017
  H      -6.144481     -6.968708      3.169583
  H      -4.626469     -5.781601      0.787993
  H      -4.734601     -7.508882      1.243289
  H      -1.282201     -4.388032      0.722322
  H      -2.980705     -4.503865      0.262845
  H      -1.406814     -6.142196      2.314176
  H      -2.193399     -6.753006      0.824931
  C      -2.328536     -2.252985      1.940816
  C      -0.838757     -2.082373      1.539400
  C       0.131491     -2.752129      2.511599
  C       1.522527     -3.001592      1.937901
  C       2.408681     -3.829058      2.850327
  Cl      1.796620     -5.535522      3.022533
  C      -2.597991     -1.448156      3.225345
  C      -2.587939      0.072105      3.042020
  C      -3.532609      0.518871      1.924356
  C      -3.207478     -0.204896      0.617416
  C      -3.241429     -1.723878      0.806653
  C      -7.043169     -4.288179      3.627985
  C      -7.747850     -5.267950      4.605077
  C      -6.869705     -5.738784      5.758686
  C      -7.447463     -6.896820      6.578481
  C      -8.681734     -6.486315      7.358965
  Cl     -9.276158     -7.828626      8.424960
  C      -6.763072     -2.960490      4.355773
  C      -6.327146     -1.830191      3.422562
  C      -7.310460     -1.595618      2.278499
  C      -7.549466     -2.902506      1.520481
  C      -8.039965     -3.986822      2.476286
  C      -2.741052     -5.110788      6.413303
  C      -3.532933     -5.972398      7.423851
  C      -3.575116     -5.498580      8.876126
  C      -4.448257     -6.407120      9.741014
  C      -4.565260     -5.973685     11.189143
  Cl     -2.974703     -6.064686     12.062617
  C      -1.228790     -5.143007      6.745179
  C      -0.495621     -4.014989      6.028445
  C      -0.914553     -2.645764      6.594470
  C      -2.341410     -2.676759      7.180868
  C      -3.252578     -3.642635      6.418538
  H      -0.686030     -2.489516      0.526424
  H      -0.609253     -1.008790      1.454299
  H      -0.305068     -3.712164      2.823240
  H       0.226174     -2.149912      3.429980
  H       1.446072     -3.502938      0.958779
  H       2.046914     -2.045480      1.759184
  H       2.437049     -3.425685      3.870676
  H       3.430000     -3.925090      2.465116
  H      -3.584436     -1.750322      3.615892
  H      -1.871154     -1.742260      3.993571
  H      -1.565059      0.418044      2.811697
  H      -2.864469      0.551868      3.994405
  H      -3.475322      1.610284      1.787751
  H      -4.572651      0.287070      2.214045
  H      -2.213070      0.111914      0.259255
  H      -3.924604      0.083150     -0.168044
  H      -2.975652     -2.224714     -0.138135
  H      -4.272189     -2.033980      1.048508
  H      -8.657960     -4.771210      4.980643
  H      -8.095218     -6.147402      4.034800
  H      -6.650097     -4.893951      6.432983
  H      -5.895190     -6.044426      5.344228
  H      -6.686568     -7.261468      7.286561
  H      -7.698672     -7.741529      5.916869
  H      -9.524241     -6.227929      6.707352
  H      -8.474695     -5.641251      8.028206
  H      -5.984331     -3.131084      5.118539
  H      -7.682855     -2.662686      4.888134
  H      -6.164376     -0.906070      4.000595
  H      -5.355862     -2.097804      2.979060
  H      -6.926107     -0.814480      1.602365
  H      -8.271582     -1.225596      2.679163
  H      -6.603429     -3.231752      1.057282
  H      -8.276079     -2.755286      0.705998
  H      -8.279734     -4.911329      1.930041
  H      -8.988854     -3.657854      2.936808
  H      -4.564613     -6.036605      7.048131
  H      -3.124575     -6.997780      7.399076
  H      -2.563789     -5.461250      9.309629
  H      -3.975532     -4.471933      8.927484
  H      -4.077230     -7.444059      9.700712
  H      -5.476611     -6.429122      9.335800
  H      -4.892217     -4.929817     11.279100
  H      -5.248099     -6.617607     11.754908
  H      -0.823484     -6.125589      6.461585
  H      -1.085093     -5.055209      7.834061
  H      -0.750236     -4.075537      4.959182
  H       0.595083     -4.144255      6.095073
  H      -0.211162     -2.330477      7.380817
  H      -0.852434     -1.885582      5.800103
  H      -2.780489     -1.667448      7.173580
  H      -2.300223     -2.984399      8.237550
  H      -4.287045     -3.589344      6.783912
  H      -3.240693     -3.280597      5.353766
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.867788035639
  N      -2.659987     -3.666357      2.197865
  C      -2.324886     -4.576173      1.092030
  C      -2.284477     -6.003724      1.609440
  N      -3.479437     -6.267756      2.455930
  C      -4.710795     -6.491608      1.646531
  C      -5.939250     -6.162936      2.477578
  N      -5.760191     -4.873470      3.153381
  Mo     -3.820391     -4.504654      3.601284
  N      -2.970040     -5.588576      5.027508
  C      -2.422109     -6.871178      4.614252
  C      -3.241171     -7.373327      3.427696
  H      -2.476076     -7.636487      5.410612
  H      -1.351309     -6.792336      4.334486
  H      -4.227101     -7.699680      3.784263
  H      -2.752028     -8.221825      2.916791
  H      -6.807430     -6.178179      1.793880
  H      -6.122597     -6.982608      3.206789
  H      -4.653967     -5.804958      0.790687
  H      -4.737252     -7.528613      1.264214
  H      -1.329004     -4.367052      0.662523
  H      -3.038600     -4.491880      0.246426
  H      -1.405006     -6.121565      2.257353
  H      -2.216924     -6.738201      0.784888
  C      -2.324894     -2.245046      1.929462
  C      -0.830128     -2.088019      1.534647
  C       0.124363     -2.777492      2.508591
  C       1.512069     -3.063113      1.944384
  C       2.366015     -3.915140      2.865096
  Cl      1.700311     -5.601200      3.038994
  C      -2.586838     -1.450544      3.220977
  C      -2.561093      0.071370      3.053076
  C      -3.500154      0.537553      1.938973
  C      -3.177287     -0.174203      0.625212
  C      -3.228078     -1.694458      0.798030
  C      -7.038187     -4.295245      3.637143
  C      -7.738460     -5.266927      4.624691
  C      -6.851118     -5.734519      5.772001
  C      -7.439472     -6.866126      6.620783
  C      -8.641262     -6.411217      7.427475
  Cl     -9.238674     -7.720085      8.532482
  C      -6.757121     -2.960021      4.350144
  C      -6.316329     -1.841333      3.405022
  C      -7.299260     -1.615647      2.259072
  C      -7.543925     -2.930021      1.516547
  C      -8.037506     -4.002376      2.484579
  C      -2.730614     -5.102973      6.398661
  C      -3.496925     -6.000559      7.398333
  C      -3.590830     -5.520879      8.846569
  C      -4.424468     -6.472969      9.703596
  C      -4.599455     -6.034062     11.144033
  Cl     -3.025306     -6.018639     12.051059
  C      -1.220550     -5.089279      6.738570
  C      -0.521769     -3.922015      6.050471
  C      -0.992864     -2.577866      6.634253
  C      -2.424020     -2.667210      7.202784
  C      -3.291970     -3.652914      6.417263
  H      -0.679085     -2.490347      0.519735
  H      -0.585956     -1.016927      1.458888
  H      -0.337778     -3.725974      2.818491
  H       0.228188     -2.176964      3.427087
  H       1.429671     -3.561806      0.964438
  H       2.065308     -2.122618      1.770847
  H       2.399842     -3.509937      3.884454
  H       3.386512     -4.044314      2.487519
  H      -3.576907     -1.745562      3.607248
  H      -1.862472     -1.760527      3.985424
  H      -1.534594      0.409260      2.827095
  H      -2.834137      0.543337      4.010255
  H      -3.435411      1.630034      1.815054
  H      -4.542474      0.308501      2.223352
  H      -2.177636      0.135386      0.275305
  H      -3.887647      0.129477     -0.160351
  H      -2.964560     -2.189006     -0.150716
  H      -4.263165     -1.995219      1.033569
  H      -8.643514     -4.765608      5.006395
  H      -8.091213     -6.148640      4.061758
  H      -6.603814     -4.882799      6.427706
  H      -5.889508     -6.066085      5.347717
  H      -6.671429     -7.242351      7.314697
  H      -7.730720     -7.712271      5.977942
  H      -9.494949     -6.142133      6.795156
  H      -8.394497     -5.561103      8.076286
  H      -5.981714     -3.121030      5.117705
  H      -7.678560     -2.654784      4.875394
  H      -6.149650     -0.912228      3.973648
  H      -5.346349     -2.119226      2.964446
  H      -6.912485     -0.843768      1.573741
  H      -8.258619     -1.237497      2.656396
  H      -6.599402     -3.267801      1.056193
  H      -8.271010     -2.789334      0.701353
  H      -8.281486     -4.930848      1.947007
  H      -8.984307     -3.665125      2.943092
  H      -4.516738     -6.117681      7.004106
  H      -3.038852     -7.004722      7.387373
  H      -2.591570     -5.419366      9.297617
  H      -4.052714     -4.519926      8.882207
  H      -3.989938     -7.485434      9.681477
  H      -5.440614     -6.562143      9.277587
  H      -4.991900     -5.011653     11.216251
  H      -5.253580     -6.713611     11.701932
  H      -0.781088     -6.050795      6.434441
  H      -1.087199     -5.020930      7.830132
  H      -0.767660     -3.970670      4.978797
  H       0.572260     -4.014882      6.123661
  H      -0.309861     -2.252897      7.434440
  H      -0.946500     -1.805041      5.850996
  H      -2.898643     -1.674015      7.202866
  H      -2.382857     -2.986961      8.255703
  H      -4.332420     -3.640498      6.768657
  H      -3.279963     -3.278777      5.356380
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.868049291674
  N      -2.676630     -3.659892      2.176977
  C      -2.361501     -4.567018      1.062026
  C      -2.302692     -5.994847      1.576027
  N      -3.479242     -6.266559      2.445507
  C      -4.719254     -6.509784      1.656389
  C      -5.942855     -6.180629      2.494238
  N      -5.764312     -4.885153      3.159041
  Mo     -3.824121     -4.502408      3.588430
  N      -2.949496     -5.571258      5.009142
  C      -2.388694     -6.846834      4.592788
  C      -3.213017     -7.365306      3.417229
  H      -2.423361     -7.609312      5.393007
  H      -1.321394     -6.755557      4.302684
  H      -4.189898     -7.707798      3.784583
  H      -2.714684     -8.205703      2.901370
  H      -6.813051     -6.203068      1.813185
  H      -6.121290     -6.996415      3.229376
  H      -4.681440     -5.834238      0.790239
  H      -4.741729     -7.551585      1.286529
  H      -1.376030     -4.353691      0.611241
  H      -3.094974     -4.484346      0.233556
  H      -1.409563     -6.108881      2.205809
  H      -2.246608     -6.728407      0.749833
  C      -2.319973     -2.242071      1.921245
  C      -0.822232     -2.101088      1.525407
  C       0.125716     -2.793399      2.504109
  C       1.501953     -3.123227      1.936190
  C       2.344679     -3.970273      2.872075
  Cl      1.640674     -5.632921      3.104809
  C      -2.567697     -1.459836      3.221561
  C      -2.518260      0.063100      3.071837
  C      -3.455490      0.554389      1.966981
  C      -3.144584     -0.144218      0.643032
  C      -3.215786     -1.665928      0.796522
  C      -7.038997     -4.297682      3.636927
  C      -7.733512     -5.255014      4.643556
  C      -6.830508     -5.709176      5.785427
  C      -7.415512     -6.817826      6.666790
  C      -8.582079     -6.326682      7.503597
  Cl     -9.166903     -7.605706      8.649040
  C      -6.753252     -2.950977      4.326129
  C      -6.307835     -1.850654      3.361825
  C      -7.292023     -1.640595      2.213875
  C      -7.545438     -2.966698      1.495987
  C      -8.042272     -4.020020      2.483999
  C      -2.728652     -5.097007      6.386637
  C      -3.462860     -6.034172      7.376487
  C      -3.603833     -5.555191      8.821861
  C      -4.391105     -6.551333      9.672718
  C      -4.620084     -6.113578     11.105769
  Cl     -3.067117     -5.992641     12.040656
  C      -1.220842     -5.036033      6.729291
  C      -0.563289     -3.825120      6.075737
  C      -1.086420     -2.512060      6.687516
  C      -2.518160     -2.666188      7.237159
  C      -3.339926     -3.667271      6.423633
  H      -0.679145     -2.513636      0.513399
  H      -0.565209     -1.033769      1.441341
  H      -0.358186     -3.723628      2.836859
  H       0.251460     -2.177351      3.409604
  H       1.402040     -3.642689      0.968805
  H       2.075291     -2.199906      1.737006
  H       2.401538     -3.536145      3.878360
  H       3.357231     -4.136389      2.487194
  H      -3.562603     -1.743982      3.603493
  H      -1.846222     -1.794362      3.979559
  H      -1.487452      0.387638      2.845624
  H      -2.781337      0.527373      4.035626
  H      -3.380165      1.647791      1.857113
  H      -4.499278      0.331443      2.251759
  H      -2.140631      0.155638      0.296389
  H      -3.851012      0.179124     -0.138246
  H      -2.959749     -2.153419     -0.158109
  H      -4.255017     -1.954946      1.029544
  H      -8.633667     -4.748142      5.029560
  H      -8.091301     -6.143490      4.095074
  H      -6.562552     -4.848058      6.421111
  H      -5.880654     -6.058954      5.350394
  H      -6.634685     -7.199659      7.343734
  H      -7.742492     -7.667107      6.045486
  H      -9.450672     -6.051063      6.894780
  H      -8.297285     -5.471357      8.129700
  H      -5.980033     -3.099765      5.097934
  H      -7.674694     -2.633815      4.844714
  H      -6.136787     -0.913151      3.915209
  H      -5.339248     -2.141863      2.926085
  H      -6.903708     -0.883148      1.513413
  H      -8.248451     -1.250751      2.607374
  H      -6.603916     -3.316948      1.038447
  H      -8.274629     -2.836331      0.680743
  H      -8.292107     -4.955718      1.961278
  H      -8.985941     -3.670364      2.939299
  H      -4.468183     -6.206251      6.965161
  H      -2.954432     -7.013752      7.378171
  H      -2.618561     -5.390217      9.284555
  H      -4.126579     -4.584510      8.845776
  H      -3.895037     -7.535250      9.665023
  H      -5.391807     -6.705638      9.229617
  H      -5.077179     -5.117356     11.162074
  H      -5.241172     -6.828589     11.657200
  H      -0.746991     -5.971786      6.397190
  H      -1.091751     -4.993963      7.822783
  H      -0.807325     -3.851886      5.002502
  H       0.533123     -3.880090      6.150752
  H      -0.424080     -2.180719      7.502491
  H      -1.058971     -1.722899      5.919522
  H      -3.029041     -1.691180      7.252000
  H      -2.475517     -3.005931      8.283580
  H      -4.383998     -3.700620      6.763178
  H      -3.334963     -3.274832      5.369508
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.868305439053
  N      -2.688123     -3.646773      2.167554
  C      -2.384595     -4.552682      1.048420
  C      -2.307889     -5.979798      1.562878
  N      -3.472088     -6.257765      2.447366
  C      -4.716266     -6.519387      1.671099
  C      -5.936316     -6.192306      2.515035
  N      -5.762988     -4.888946      3.167112
  Mo     -3.823714     -4.494008      3.589407
  N      -2.934352     -5.551587      5.009411
  C      -2.359888     -6.820479      4.589284
  C      -3.186117     -7.350428      3.420610
  H      -2.380082     -7.583002      5.389827
  H      -1.295873     -6.717576      4.291518
  H      -4.155891     -7.704196      3.796557
  H      -2.681011     -8.186119      2.903226
  H      -6.809086     -6.226087      1.837566
  H      -6.107012     -7.004248      3.256161
  H      -4.693389     -5.852784      0.797233
  H      -4.732793     -7.564655      1.310969
  H      -1.409067     -4.333205      0.579690
  H      -3.133587     -4.476024      0.233251
  H      -1.404512     -6.087805      2.179534
  H      -2.258568     -6.713437      0.736439
  C      -2.318728     -2.231305      1.913610
  C      -0.821407     -2.103358      1.512148
  C       0.127363     -2.805247      2.483537
  C       1.482976     -3.175106      1.891752
  C       2.332374     -4.017263      2.825808
  Cl      1.594943     -5.653595      3.128967
  C      -2.555129     -1.448710      3.216449
  C      -2.483888      0.073612      3.068559
  C      -3.418304      0.579350      1.967417
  C      -3.119813     -0.121128      0.640855
  C      -3.209206     -1.643064      0.790645
  C      -7.040453     -4.299546      3.636020
  C      -7.738791     -5.251233      4.647291
  C      -6.835278     -5.707432      5.789037
  C      -7.426787     -6.808736      6.675236
  C      -8.572815     -6.301067      7.529726
  Cl     -9.159283     -7.572762      8.682420
  C      -6.757864     -2.946597      4.314801
  C      -6.304691     -1.857851      3.341754
  C      -7.282328     -1.657165      2.186050
  C      -7.536822     -2.990364      1.481140
  C      -8.039545     -4.032650      2.478454
  C      -2.730434     -5.088953      6.393107
  C      -3.448857     -6.050230      7.373853
  C      -3.614833     -5.576881      8.819322
  C      -4.369698     -6.597131      9.671210
  C      -4.618837     -6.160804     11.101348
  Cl     -3.074890     -5.980218     12.041680
  C      -1.224397     -5.006094      6.744393
  C      -0.585954     -3.770259      6.120524
  C      -1.138516     -2.478092      6.755453
  C      -2.575107     -2.667960      7.280518
  C      -3.364259     -3.670828      6.437169
  H      -0.688294     -2.517358      0.498915
  H      -0.556146     -1.038543      1.425977
  H      -0.372682     -3.719862      2.836749
  H       0.286553     -2.180735      3.378309
  H       1.350284     -3.712897      0.938412
  H       2.069867     -2.267747      1.659678
  H       2.431113     -3.555943      3.816689
  H       3.328456     -4.219844      2.415826
  H      -3.554388     -1.719390      3.598359
  H      -1.837102     -1.796495      3.972668
  H      -1.449227      0.383506      2.839199
  H      -2.737403      0.541084      4.033593
  H      -3.330170      1.672003      1.859044
  H      -4.463463      0.369169      2.255663
  H      -2.112961      0.167107      0.292370
  H      -3.823802      0.213387     -0.138124
  H      -2.959858     -2.131224     -0.165542
  H      -4.251456     -1.920717      1.023993
  H      -8.638303     -4.742555      5.032425
  H      -8.098369     -6.140568      4.100981
  H      -6.558013     -4.846866      6.421858
  H      -5.890774     -6.066018      5.351275
  H      -6.643470     -7.205495      7.340499
  H      -7.775120     -7.650986      6.055379
  H      -9.446204     -6.011001      6.934423
  H      -8.264164     -5.450992      8.152167
  H      -5.989681     -3.088275      5.093154
  H      -7.682224     -2.622551      4.824134
  H      -6.134368     -0.914856      3.886241
  H      -5.334110     -2.156852      2.915790
  H      -6.888365     -0.908872      1.478931
  H      -8.239245     -1.259429      2.570681
  H      -6.594676     -3.347605      1.030337
  H      -8.262832     -2.866407      0.661838
  H      -8.289897     -4.973021      1.964376
  H      -8.983709     -3.676661      2.927918
  H      -4.443974     -6.254904      6.951061
  H      -2.909768     -7.013503      7.381151
  H      -2.636934     -5.377212      9.283778
  H      -4.171024     -4.624846      8.840482
  H      -3.840567     -7.563644      9.669429
  H      -5.363287     -6.786788      9.226072
  H      -5.111293     -5.181121     11.150664
  H      -5.216773     -6.894517     11.653963
  H      -0.731707     -5.925400      6.393919
  H      -1.099844     -4.984926      7.839318
  H      -0.822335     -3.779957      5.044973
  H       0.510787     -3.806607      6.202995
  H      -0.493141     -2.152077      7.586139
  H      -1.115890     -1.670909      6.006132
  H      -3.103479     -1.702678      7.305214
  H      -2.543397     -3.026066      8.321176
  H      -4.413427     -3.727719      6.757934
  H      -3.348466     -3.263804      5.389345
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.868465767655
  N      -2.704093     -3.636857      2.154104
  C      -2.409690     -4.540803      1.030278
  C      -2.318339     -5.967701      1.544345
  N      -3.472889     -6.250220      2.441546
  C      -4.719820     -6.529926      1.674964
  C      -5.939094     -6.203310      2.521233
  N      -5.768801     -4.895070      3.164456
  Mo     -3.832463     -4.488559      3.581986
  N      -2.927832     -5.529500      5.001130
  C      -2.344340     -6.795562      4.581362
  C      -3.171150     -7.336786      3.418350
  H      -2.355573     -7.555903      5.383771
  H      -1.282588     -6.685533      4.279104
  H      -4.135315     -7.699174      3.800696
  H      -2.659946     -8.169613      2.901913
  H      -6.812014     -6.242340      1.843569
  H      -6.108885     -7.012742      3.265001
  H      -4.709357     -5.874160      0.792492
  H      -4.729543     -7.578912      1.325866
  H      -1.442961     -4.317275      0.546386
  H      -3.171275     -4.468674      0.226089
  H      -1.406786     -6.071892      2.149698
  H      -2.276066     -6.701425      0.717649
  C      -2.318029     -2.223619      1.912053
  C      -0.817864     -2.110164      1.520205
  C       0.121728     -2.829205      2.489659
  C       1.457850     -3.238269      1.879654
  C       2.318736     -4.068409      2.813707
  Cl      1.557118     -5.676417      3.198386
  C      -2.552750     -1.449635      3.221360
  C      -2.450260      0.071967      3.087000
  C      -3.370650      0.604045      1.985784
  C      -3.078832     -0.090391      0.653829
  C      -3.192709     -1.612970      0.788383
  C      -7.046357     -4.304017      3.630764
  C      -7.740892     -5.244649      4.656045
  C      -6.834470     -5.685512      5.802835
  C      -7.419096     -6.782545      6.698844
  C      -8.553651     -6.269292      7.564617
  Cl     -9.130790     -7.535752      8.728082
  C      -6.764543     -2.941244      4.290651
  C      -6.306478     -1.870574      3.300058
  C      -7.282900     -1.686396      2.140072
  C      -7.544839     -3.030365      1.457376
  C      -8.047479     -4.055394      2.472804
  C      -2.736243     -5.071935      6.386800
  C      -3.436183     -6.054449      7.361341
  C      -3.618416     -5.593031      8.808410
  C      -4.328348     -6.644156      9.661086
  C      -4.588695     -6.219028     11.092482
  Cl     -3.049941     -5.974886     12.027330
  C      -1.230316     -4.966309      6.740150
  C      -0.615496     -3.704920      6.144373
  C      -1.193852     -2.436955      6.808349
  C      -2.633800     -2.662885      7.310688
  C      -3.391023     -3.664352      6.436487
  H      -0.685279     -2.519151      0.504660
  H      -0.541384     -1.047995      1.440094
  H      -0.396574     -3.728833      2.855932
  H       0.310240     -2.201787      3.376655
  H       1.294355     -3.797479      0.943463
  H       2.053256     -2.346150      1.611457
  H       2.462105     -3.575565      3.783924
  H       3.295995     -4.306979      2.378259
  H      -3.561707     -1.704677      3.589442
  H      -1.849225     -1.821254      3.980622
  H      -1.408622      0.363312      2.864585
  H      -2.699075      0.537767      4.054255
  H      -3.263222      1.695894      1.886579
  H      -4.420429      0.410656      2.269070
  H      -2.066080      0.185144      0.312096
  H      -3.773612      0.263569     -0.125031
  H      -2.943895     -2.095901     -0.170775
  H      -4.240436     -1.877260      1.011552
  H      -8.642419     -4.735499      5.035837
  H      -8.098459     -6.141873      4.120735
  H      -6.562177     -4.818528      6.428967
  H      -5.888620     -6.043011      5.367988
  H      -6.629372     -7.180340      7.356402
  H      -7.775800     -7.625403      6.084211
  H      -9.433001     -5.977937      6.978448
  H      -8.234406     -5.418099      8.180484
  H      -5.998999     -3.071899      5.074144
  H      -7.689929     -2.607589      4.791996
  H      -6.133371     -0.918735      3.828290
  H      -5.335820     -2.180811      2.881629
  H      -6.885969     -0.952650      1.419583
  H      -8.237571     -1.276697      2.518092
  H      -6.605675     -3.398134      1.008878
  H      -8.272865     -2.916437      0.638264
  H      -8.300994     -5.003905      1.975098
  H      -8.989609     -3.690171      2.919460
  H      -4.422333     -6.288522      6.930810
  H      -2.868272     -7.001273      7.370447
  H      -2.645603     -5.357345      9.266963
  H      -4.210377     -4.662719      8.836640
  H      -3.761911     -7.589445      9.655623
  H      -5.316379     -6.871374      9.220611
  H      -5.121103     -5.260427     11.143876
  H      -5.154142     -6.976642     11.647199
  H      -0.719293     -5.867873      6.369839
  H      -1.104299     -4.966374      7.835571
  H      -0.850451     -3.695232      5.068094
  H       0.481520     -3.722138      6.228297
  H      -0.562590     -2.121191      7.653783
  H      -1.177617     -1.608208      6.082358
  H      -3.179307     -1.707727      7.349029
  H      -2.611362     -3.042777      8.343832
  H      -4.444536     -3.743934      6.738773
  H      -3.366200     -3.240901      5.395590
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.868532518461
  N      -2.705223     -3.636749      2.160243
  C      -2.405524     -4.538606      1.036788
  C      -2.316154     -5.966399      1.549469
  N      -3.474916     -6.249147      2.441984
  C      -4.720321     -6.526504      1.670457
  C      -5.941613     -6.200502      2.514697
  N      -5.770745     -4.894728      3.161836
  Mo     -3.835352     -4.491481      3.586112
  N      -2.932274     -5.532877      5.004800
  C      -2.352071     -6.800930      4.584853
  C      -3.177999     -7.338056      3.418847
  H      -2.367741     -7.562476      5.385801
  H      -1.289798     -6.692859      4.284609
  H      -4.143928     -7.697664      3.798733
  H      -2.668469     -8.172438      2.903537
  H      -6.813666     -6.235788      1.835628
  H      -6.114453     -7.011687      3.255661
  H      -4.705980     -5.869387      0.789312
  H      -4.729314     -7.574846      1.319844
  H      -1.437576     -4.313467      0.555855
  H      -3.164145     -4.466572      0.229644
  H      -1.407127     -6.072101      2.158147
  H      -2.272348     -6.698988      0.721847
  C      -2.321388     -2.222845      1.919553
  C      -0.820256     -2.109956      1.535677
  C       0.114057     -2.842817      2.500064
  C       1.453171     -3.237635      1.886765
  C       2.323239     -4.069632      2.810043
  Cl      1.577760     -5.689653      3.176683
  C      -2.564122     -1.446533      3.227104
  C      -2.456997      0.074671      3.090781
  C      -3.369184      0.607911      1.983151
  C      -3.073819     -0.090994      0.654479
  C      -3.190883     -1.613221      0.791427
  C      -7.048992     -4.306318      3.631021
  C      -7.746676     -5.250083      4.649806
  C      -6.850745     -5.698053      5.800914
  C      -7.441670     -6.807288      6.677333
  C      -8.591153     -6.309053      7.531924
  Cl     -9.182302     -7.591774      8.670567
  C      -6.766911     -2.947256      4.298294
  C      -6.304852     -1.873956      3.312342
  C      -7.278707     -1.683309      2.151273
  C      -7.544572     -3.023658      1.462615
  C      -8.048729     -4.052118      2.473321
  C      -2.734908     -5.069190      6.387631
  C      -3.437910     -6.041186      7.368940
  C      -3.609851     -5.572819      8.814388
  C      -4.312913     -6.618949      9.678351
  C      -4.560555     -6.185351     11.109494
  Cl     -3.013797     -5.934760     12.029422
  C      -1.226374     -4.970657      6.735353
  C      -0.606587     -3.717013      6.129113
  C      -1.173514     -2.443618      6.790396
  C      -2.614194     -2.657161      7.298652
  C      -3.381092     -3.657759      6.431089
  H      -0.681902     -2.505752      0.515713
  H      -0.542123     -1.047292      1.469606
  H      -0.402373     -3.750210      2.848482
  H       0.297727     -2.229358      3.397619
  H       1.292321     -3.789029      0.945395
  H       2.040326     -2.337842      1.626150
  H       2.464209     -3.586350      3.785484
  H       3.301604     -4.293908      2.369716
  H      -3.576196     -1.698641      3.587970
  H      -1.868094     -1.817981      3.992489
  H      -1.413435      0.362995      2.873976
  H      -2.709679      0.543691      4.055402
  H      -3.255852      1.698840      1.881250
  H      -4.421313      0.421452      2.261886
  H      -2.059570      0.182117      0.315761
  H      -3.765000      0.263016     -0.127494
  H      -2.937985     -2.097621     -0.165886
  H      -4.239869     -1.875928      1.009602
  H      -8.649672     -4.740994      5.026129
  H      -8.103615     -6.144555      4.109211
  H      -6.589874     -4.836656      6.439110
  H      -5.897867     -6.046696      5.373378
  H      -6.659405     -7.208924      7.340567
  H      -7.785797     -7.644565      6.048256
  H      -9.462331     -6.013462      6.935764
  H      -8.285134     -5.464365      8.163082
  H      -6.003067     -3.083480      5.082532
  H      -7.692348     -2.614166      4.799506
  H      -6.130077     -0.924009      3.843290
  H      -5.334110     -2.184917      2.894634
  H      -6.878063     -0.948549      1.434003
  H      -8.232368     -1.271223      2.529003
  H      -6.606731     -3.391773      1.011965
  H      -8.272385     -2.903974      0.644321
  H      -8.303610     -4.998598      1.972694
  H      -8.990490     -3.687369      2.921331
  H      -4.427364     -6.271003      6.943820
  H      -2.874613     -6.990826      7.379188
  H      -2.632535     -5.337295      9.263614
  H      -4.199593     -4.640928      8.843646
  H      -3.746260     -7.564315      9.674214
  H      -5.305012     -6.848418      9.248080
  H      -5.092863     -5.226642     11.159551
  H      -5.120600     -6.939611     11.674055
  H      -0.721517     -5.877548      6.369882
  H      -1.095424     -4.964376      7.830216
  H      -0.844419     -3.713718      5.053654
  H       0.490667     -3.740002      6.208474
  H      -0.536537     -2.131195      7.632667
  H      -1.153853     -1.614872      6.064748
  H      -3.153170     -1.698308      7.335086
  H      -2.591792     -3.033117      8.333189
  H      -4.434118     -3.728357      6.737442
  H      -3.355875     -3.239265      5.388238
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.868536660826
  N      -2.708415     -3.628802      2.161290
  C      -2.412223     -4.524955      1.034260
  C      -2.315932     -5.954305      1.542227
  N      -3.470930     -6.242662      2.437854
  C      -4.718209     -6.525664      1.671371
  C      -5.935143     -6.203736      2.523965
  N      -5.765468     -4.895570      3.165550
  Mo     -3.831031     -4.490033      3.588747
  N      -2.923383     -5.534014      5.002358
  C      -2.340474     -6.798811      4.576835
  C      -3.167574     -7.332858      3.410463
  H      -2.353772     -7.564307      5.373924
  H      -1.279409     -6.684998      4.275184
  H      -4.131459     -7.695247      3.792414
  H      -2.658590     -8.165195      2.891734
  H      -6.812585     -6.243999      1.852300
  H      -6.098553     -7.013861      3.268253
  H      -4.709173     -5.868838      0.790276
  H      -4.724256     -7.574270      1.321603
  H      -1.448708     -4.293273      0.547207
  H      -3.175870     -4.454003      0.231782
  H      -1.404486     -6.058885      2.147005
  H      -2.274451     -6.684365      0.712225
  C      -2.324361     -2.215200      1.925366
  C      -0.821637     -2.105157      1.546780
  C       0.105423     -2.853578      2.505956
  C       1.444207     -3.245494      1.889672
  C       2.317108     -4.080167      2.807182
  Cl      1.573629     -5.702896      3.166177
  C      -2.568965     -1.436423      3.231606
  C      -2.458853      0.084106      3.093507
  C      -3.367296      0.617086      1.983018
  C      -3.072572     -0.084879      0.656291
  C      -3.192023     -1.605884      0.796418
  C      -7.045417     -4.306337      3.629408
  C      -7.731416     -5.236322      4.666795
  C      -6.830546     -5.644244      5.828389
  C      -7.402668     -6.745187      6.727748
  C      -8.567220     -6.251822      7.564578
  Cl     -9.141626     -7.522126      8.725111
  C      -6.770796     -2.934093      4.272195
  C      -6.316932     -1.876310      3.265207
  C      -7.295067     -1.711217      2.104316
  C      -7.558754     -3.064154      1.440204
  C      -8.051797     -4.076896      2.471342
  C      -2.733318     -5.074282      6.387421
  C      -3.442385     -6.051084      7.357890
  C      -3.627106     -5.596364      8.805007
  C      -4.318733     -6.660362      9.655650
  C      -4.578539     -6.242374     11.089577
  Cl     -3.039488     -5.975523     12.017323
  C      -1.225900     -4.975088      6.744663
  C      -0.604976     -3.718527      6.147012
  C      -1.175282     -2.451757      6.812763
  C      -2.620466     -2.666621      7.308882
  C      -3.380400     -3.664651      6.431489
  H      -0.678541     -2.487621      0.522559
  H      -0.539605     -1.042878      1.495390
  H      -0.414567     -3.763679      2.839851
  H       0.288906     -2.252720      3.411496
  H       1.280753     -3.793826      0.947082
  H       2.029148     -2.344078      1.630283
  H       2.459438     -3.601916      3.784806
  H       3.294390     -4.301497      2.363352
  H      -3.582088     -1.684398      3.590500
  H      -1.876655     -1.806659      3.999786
  H      -1.414792      0.371144      2.878718
  H      -2.712274      0.555772      4.056420
  H      -3.249077      1.707109      1.878230
  H      -4.420822      0.436041      2.260974
  H      -2.058517      0.186615      0.316321
  H      -3.763744      0.268727     -0.125688
  H      -2.939147     -2.091903     -0.159883
  H      -4.241680     -1.866072      1.013714
  H      -8.641601     -4.731211      5.030772
  H      -8.077738     -6.147254      4.147330
  H      -6.587563     -4.764706      6.448316
  H      -5.869827     -5.984078      5.409938
  H      -6.615545     -7.116513      7.403043
  H      -7.726882     -7.602507      6.115742
  H      -9.439778     -5.985830      6.956838
  H      -8.282855     -5.388595      8.180201
  H      -6.005242     -3.051672      5.056858
  H      -7.697260     -2.597550      4.768522
  H      -6.143880     -0.915560      3.776642
  H      -5.346244     -2.190020      2.849073
  H      -6.898783     -0.988502      1.372736
  H      -8.248882     -1.295107      2.476684
  H      -6.622346     -3.436072      0.990178
  H      -8.291740     -2.961182      0.624533
  H      -8.305146     -5.033663      1.990264
  H      -8.992936     -3.708493      2.917576
  H      -4.428084     -6.278907      6.924278
  H      -2.876161     -6.998868      7.364452
  H      -2.654368     -5.353118      9.260037
  H      -4.228342     -4.672222      8.841271
  H      -3.737565     -7.596388      9.646394
  H      -5.305481     -6.901170      9.219303
  H      -5.125474     -5.292398     11.145223
  H      -5.128676     -7.009620     11.646104
  H      -0.717646     -5.879496      6.378526
  H      -1.099693     -4.973490      7.839899
  H      -0.834694     -3.713144      5.070587
  H       0.491998     -3.739847      6.232184
  H      -0.543396     -2.149272      7.662388
  H      -1.149308     -1.614489      6.097913
  H      -3.159775     -1.708072      7.344148
  H      -2.607351     -3.045846      8.342134
  H      -4.435346     -3.735740      6.730344
  H      -3.344439     -3.243235      5.390222
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.868604137841
  N      -2.715939     -3.627505      2.161129
  C      -2.422146     -4.524162      1.033592
  C      -2.324606     -5.953249      1.540749
  N      -3.477791     -6.241403      2.438691
  C      -4.725239     -6.526463      1.673240
  C      -5.943554     -6.203100      2.523012
  N      -5.773702     -4.895431      3.164970
  Mo     -3.839186     -4.489090      3.588537
  N      -2.926365     -5.529185      5.001532
  C      -2.342850     -6.793633      4.575562
  C      -3.171180     -7.330654      3.411355
  H      -2.353185     -7.557789      5.374099
  H      -1.282289     -6.678248      4.271939
  H      -4.133958     -7.695392      3.794316
  H      -2.660734     -8.161708      2.891818
  H      -6.818981     -6.242332      1.848865
  H      -6.109671     -7.013072      3.267069
  H      -4.716606     -5.872210      0.790063
  H      -4.730314     -7.576160      1.326577
  H      -1.459633     -4.292606      0.544335
  H      -3.187550     -4.453914      0.232687
  H      -1.412029     -6.058146      2.143813
  H      -2.284866     -6.683559      0.710875
  C      -2.323121     -2.216312      1.924391
  C      -0.818551     -2.116229      1.546923
  C       0.102987     -2.861163      2.513555
  C       1.439854     -3.269150      1.903654
  C       2.307396     -4.093936      2.834836
  Cl      1.552337     -5.704791      3.222251
  C      -2.564867     -1.434774      3.228765
  C      -2.446879      0.085221      3.088792
  C      -3.351410      0.621582      1.976874
  C      -3.058318     -0.083208      0.651426
  C      -3.185889     -1.603331      0.793282
  C      -7.052257     -4.303574      3.628556
  C      -7.743103     -5.235576      4.660497
  C      -6.845140     -5.654991      5.819682
  C      -7.419782     -6.766773      6.704025
  C      -8.585978     -6.282934      7.544322
  Cl     -9.165655     -7.568155      8.685590
  C      -6.772465     -2.934685      4.276330
  C      -6.311334     -1.875519      3.274145
  C      -7.285811     -1.702193      2.111413
  C      -7.555745     -3.051603      1.443107
  C      -8.056502     -4.064818      2.470051
  C      -2.731324     -5.068970      6.386569
  C      -3.425418     -6.051512      7.362326
  C      -3.606980     -5.593154      8.809132
  C      -4.277530     -6.662881      9.669683
  C      -4.539402     -6.240295     11.101942
  Cl     -3.001697     -5.941229     12.022033
  C      -1.223403     -4.957065      6.735037
  C      -0.617043     -3.694129      6.135030
  C      -1.194676     -2.432466      6.803470
  C      -2.635057     -2.659523      7.307187
  C      -3.391882     -3.664935      6.436039
  H      -0.676386     -2.507954      0.526127
  H      -0.529883     -1.055893      1.487637
  H      -0.424316     -3.763584      2.857281
  H       0.289768     -2.251890      3.412908
  H       1.273309     -3.831388      0.969829
  H       2.029454     -2.374840      1.630257
  H       2.453945     -3.600120      3.804057
  H       3.282722     -4.329902      2.394061
  H      -3.579691     -1.677238      3.586511
  H      -1.874690     -1.807603      3.998087
  H      -1.401058      0.366883      2.874773
  H      -2.699088      0.558962      4.051048
  H      -3.227857      1.711062      1.871327
  H      -4.406219      0.445671      2.253381
  H      -2.042115      0.182422      0.312782
  H      -3.746476      0.272959     -0.132120
  H      -2.934386     -2.092299     -0.161972
  H      -4.237357     -1.857383      1.009644
  H      -8.651182     -4.727977      5.026696
  H      -8.092700     -6.142103      4.135607
  H      -6.604128     -4.782258      6.450254
  H      -5.883453     -5.989646      5.399285
  H      -6.634588     -7.146797      7.376360
  H      -7.743401     -7.616280      6.080839
  H      -9.456327     -6.007210      6.937703
  H      -8.302157     -5.428787      8.172739
  H      -6.009578     -3.058090      5.062886
  H      -7.698582     -2.595831      4.771903
  H      -6.135518     -0.917281      3.789342
  H      -5.340798     -2.192321      2.859971
  H      -6.883799     -0.979781      1.382483
  H      -8.238248     -1.281664      2.482676
  H      -6.620662     -3.427215      0.992936
  H      -8.287206     -2.941695      0.626857
  H      -8.314697     -5.018423      1.985085
  H      -8.996240     -3.692697      2.916059
  H      -4.411151     -6.289253      6.934576
  H      -2.851095     -6.994402      7.368382
  H      -2.635328     -5.332845      9.257203
  H      -4.221709     -4.677972      8.844713
  H      -3.680809     -7.589156      9.663839
  H      -5.261702     -6.922981      9.238727
  H      -5.102351     -5.299442     11.153657
  H      -5.074347     -7.013268     11.665411
  H      -0.709896     -5.856601      6.363997
  H      -1.091087     -4.956175      7.829592
  H      -0.854094     -3.690340      5.060233
  H       0.480647     -3.705249      6.212860
  H      -0.561021     -2.125836      7.650459
  H      -1.178347     -1.595216      6.087998
  H      -3.182809     -1.705722      7.344029
  H      -2.612076     -3.037153      8.340856
  H      -4.443703     -3.746287      6.742771
  H      -3.369708     -3.243980      5.393989
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.868618816935
  N      -2.718907     -3.631637      2.160991
  C      -2.424467     -4.529961      1.034419
  C      -2.329224     -5.958666      1.543046
  N      -3.484041     -6.244242      2.439790
  C      -4.730054     -6.527641      1.671489
  C      -5.950744     -6.202491      2.517121
  N      -5.780476     -4.895660      3.160414
  Mo     -3.845923     -4.491073      3.586966
  N      -2.932102     -5.528863      5.001609
  C      -2.352223     -6.796202      4.578002
  C      -3.180463     -7.333261      3.413700
  H      -2.366256     -7.558637      5.378204
  H      -1.290690     -6.685190      4.276079
  H      -4.144356     -7.696339      3.795753
  H      -2.670478     -8.165678      2.895574
  H      -6.823656     -6.239600      1.839533
  H      -6.120935     -7.012657      3.260003
  H      -4.718442     -5.873757      0.787974
  H      -4.735568     -7.577525      1.325496
  H      -1.460851     -4.300795      0.546605
  H      -3.188271     -4.459761      0.231844
  H      -1.417638     -6.064327      2.147698
  H      -2.288972     -6.690019      0.714185
  C      -2.323746     -2.220529      1.925331
  C      -0.818560     -2.116854      1.549259
  C       0.106179     -2.858012      2.515605
  C       1.447994     -3.253013      1.907923
  C       2.320412     -4.071951      2.839768
  Cl      1.579410     -5.690751      3.220691
  C      -2.568895     -1.441648      3.230015
  C      -2.451046      0.078792      3.092937
  C      -3.352433      0.617490      1.979469
  C      -3.055898     -0.085488      0.653558
  C      -3.184387     -1.605827      0.793262
  C      -7.056408     -4.301885      3.627102
  C      -7.746799     -5.231395      4.662242
  C      -6.847387     -5.649239      5.821387
  C      -7.416111     -6.767792      6.700855
  C      -8.589675     -6.295794      7.537577
  Cl     -9.165364     -7.590063      8.670696
  C      -6.770749     -2.932883      4.272768
  C      -6.308913     -1.876120      3.268580
  C      -7.285565     -1.701789      2.107583
  C      -7.560834     -3.051510      1.441853
  C      -8.062885     -4.061850      2.471244
  C      -2.733629     -5.068821      6.386559
  C      -3.432276     -6.047866      7.363237
  C      -3.602798     -5.590353      8.811984
  C      -4.276815     -6.656834      9.674238
  C      -4.532059     -6.234085     11.107623
  Cl     -2.989823     -5.944748     12.023315
  C      -1.225865     -4.964752      6.734560
  C      -0.612799     -3.706285      6.131162
  C      -1.183107     -2.438955      6.796602
  C      -2.623673     -2.657281      7.302891
  C      -3.386943     -3.660472      6.435316
  H      -0.675256     -2.508386      0.528531
  H      -0.532482     -1.055678      1.489907
  H      -0.415232     -3.765340      2.856442
  H       0.286241     -2.249711      3.417171
  H       1.288601     -3.814996      0.972639
  H       2.030078     -2.352836      1.637514
  H       2.459163     -3.579383      3.810749
  H       3.299323     -4.297623      2.401378
  H      -3.584741     -1.685810      3.584589
  H      -1.879908     -1.815281      4.000785
  H      -1.404560      0.361154      2.882397
  H      -2.706233      0.550249      4.055625
  H      -3.228006      1.707183      1.876311
  H      -4.408124      0.441578      2.252403
  H      -2.038536      0.180188      0.318095
  H      -3.741890      0.271836     -0.131477
  H      -2.931611     -2.094014     -0.162114
  H      -4.236233     -1.859728      1.008094
  H      -8.653929     -4.721974      5.028484
  H      -8.097581     -6.138812      4.139565
  H      -6.612264     -4.777290      6.455428
  H      -5.883738     -5.976711      5.400308
  H      -6.630526     -7.142298      7.375706
  H      -7.730162     -7.618620      6.074344
  H      -9.459019     -6.023881      6.927698
  H      -8.314903     -5.442253      8.170996
  H      -6.006182     -3.057666      5.058096
  H      -7.694630     -2.590870      4.770650
  H      -6.129951     -0.917777      3.782589
  H      -5.339872     -2.195892      2.853197
  H      -6.882823     -0.981676      1.376660
  H      -8.236161     -1.277992      2.480062
  H      -6.627785     -3.430266      0.989918
  H      -8.294012     -2.940449      0.627156
  H      -8.325088     -5.015389      1.987942
  H      -9.000315     -3.686421      2.919247
  H      -4.422621     -6.275120      6.939540
  H      -2.867670     -6.996673      7.364792
  H      -2.627563     -5.337516      9.256471
  H      -4.211112     -4.670988      8.851356
  H      -3.685069     -7.586596      9.665526
  H      -5.263666     -6.911070      9.245906
  H      -5.089455     -5.290018     11.161812
  H      -5.069772     -7.004536     11.671989
  H      -0.717347     -5.868227      6.365728
  H      -1.094066     -4.961806      7.829221
  H      -0.851463     -3.703698      5.056413
  H       0.484948     -3.723214      6.207605
  H      -0.546913     -2.133202      7.642132
  H      -1.163335     -1.604427      6.077639
  H      -3.166548     -1.700559      7.337264
  H      -2.601037     -3.031996      8.337800
  H      -4.438745     -3.735416      6.743911
  H      -3.365229     -3.241709      5.392454
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.868628571988
  N      -2.723805     -3.626698      2.155159
  C      -2.436121     -4.524513      1.026197
  C      -2.332412     -5.952508      1.534867
  N      -3.481057     -6.240994      2.438849
  C      -4.731126     -6.530338      1.678285
  C      -5.946882     -6.206825      2.531555
  N      -5.777911     -4.895798      3.166980
  Mo     -3.842410     -4.487309      3.586284
  N      -2.923028     -5.523245      4.998933
  C      -2.335395     -6.786039      4.571937
  C      -3.166886     -7.327988      3.412071
  H      -2.339757     -7.549222      5.371455
  H      -1.276413     -6.666418      4.264684
  H      -4.126835     -7.695257      3.799828
  H      -2.656063     -8.158388      2.891672
  H      -6.825676     -6.252541      1.862307
  H      -6.105741     -7.013694      3.280555
  H      -4.726484     -5.878289      0.793376
  H      -4.735072     -7.581104      1.335216
  H      -1.477661     -4.292199      0.530026
  H      -3.206837     -4.457102      0.230027
  H      -1.417041     -6.054255      2.134659
  H      -2.294443     -6.684602      0.706585
  C      -2.324265     -2.216915      1.919587
  C      -0.817419     -2.118102      1.548032
  C       0.099970     -2.869020      2.513665
  C       1.442866     -3.268584      1.911717
  C       2.303072     -4.097923      2.845677
  Cl      1.547943     -5.713956      3.211830
  C      -2.570286     -1.437956      3.223797
  C      -2.448275      0.082497      3.087684
  C      -3.342862      0.624831      1.970489
  C      -3.043058     -0.079116      0.645759
  C      -3.178810     -1.598918      0.784859
  C      -7.054193     -4.301218      3.631985
  C      -7.745033     -5.227359      4.669593
  C      -6.846623     -5.644290      5.829799
  C      -7.417442     -6.760811      6.710318
  C      -8.594747     -6.288273      7.541291
  Cl     -9.174068     -7.581287      8.674268
  C      -6.769242     -2.930133      4.273511
  C      -6.306235     -1.877000      3.266346
  C      -7.281102     -1.706316      2.103282
  C      -7.556793     -3.058421      1.442462
  C      -8.060331     -4.064517      2.475229
  C      -2.731263     -5.064697      6.385320
  C      -3.425169     -6.051190      7.357662
  C      -3.601144     -5.598665      8.807402
  C      -4.262926     -6.674775      9.667343
  C      -4.527703     -6.256885     11.100325
  Cl     -2.991818     -5.947139     12.020279
  C      -1.225699     -4.950989      6.737101
  C      -0.620753     -3.685760      6.139674
  C      -1.201633     -2.425333      6.809082
  C      -2.643099     -2.654810      7.308068
  C      -3.395530     -3.661258      6.434905
  H      -0.672182     -2.504075      0.525409
  H      -0.526593     -1.057798      1.496210
  H      -0.428158     -3.775327      2.847011
  H       0.278506     -2.266575      3.419678
  H       1.285324     -3.825588      0.973105
  H       2.032242     -2.371031      1.648711
  H       2.436704     -3.611890      3.820614
  H       3.283936     -4.327812      2.413956
  H      -3.587313     -1.679683      3.577020
  H      -1.883532     -1.812636      3.996000
  H      -1.400197      0.362488      2.881883
  H      -2.706217      0.553719      4.049770
  H      -3.213547      1.714034      1.868393
  H      -4.400488      0.453140      2.238139
  H      -2.023041      0.182149      0.315008
  H      -3.724063      0.281106     -0.142281
  H      -2.925042     -2.088261     -0.169594
  H      -4.232392     -1.848014      0.996358
  H      -8.651310     -4.715599      5.034712
  H      -8.097106     -6.135641      4.149168
  H      -6.610362     -4.771494      6.462267
  H      -5.883538     -5.973369      5.408988
  H      -6.634124     -7.132264      7.389310
  H      -7.728224     -7.613715      6.084947
  H      -9.461761     -6.018215      6.927304
  H      -8.323469     -5.433518      8.174585
  H      -6.005526     -3.051665      5.060232
  H      -7.693810     -2.586583      4.769087
  H      -6.127531     -0.916946      3.777166
  H      -5.336846     -2.198565      2.853367
  H      -6.876021     -0.989662      1.370230
  H      -8.231844     -1.279808      2.472175
  H      -6.623583     -3.439471      0.992925
  H      -8.289204     -2.949954      0.626724
  H      -8.323662     -5.019496      1.995513
  H      -8.997292     -3.686646      2.922178
  H      -4.413908     -6.283069      6.932344
  H      -2.854822     -6.996610      7.356834
  H      -2.629702     -5.335458      9.254022
  H      -4.220244     -4.686517      8.847666
  H      -3.657952     -7.596053      9.659721
  H      -5.244935     -6.942734      9.236335
  H      -5.098189     -5.320652     11.153853
  H      -5.056058     -7.035197     11.662683
  H      -0.710214     -5.849524      6.365683
  H      -1.096857     -4.951458      7.832094
  H      -0.856742     -3.681893      5.064233
  H       0.477054     -3.695006      6.218146
  H      -0.570920     -2.121273      7.659275
  H      -1.183719     -1.586314      6.095285
  H      -3.193190     -1.702187      7.340741
  H      -2.622803     -3.030757      8.342669
  H      -4.448322     -3.743411      6.737799
  H      -3.369673     -3.239762      5.392829
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.868642016711
  N      -2.728044     -3.624721      2.159467
  C      -2.440159     -4.521015      1.029401
  C      -2.335094     -5.949600      1.536012
  N      -3.483087     -6.239434      2.440539
  C      -4.732814     -6.529515      1.679593
  C      -5.949158     -6.206502      2.532008
  N      -5.780676     -4.895355      3.167099
  Mo     -3.845639     -4.487768      3.589760
  N      -2.923584     -5.523440      5.000723
  C      -2.336323     -6.785832      4.572573
  C      -3.168049     -7.326892      3.412676
  H      -2.340972     -7.549659      5.371490
  H      -1.277341     -6.665900      4.265745
  H      -4.127711     -7.694749      3.800627
  H      -2.657187     -8.156726      2.891414
  H      -6.827433     -6.251894      1.861974
  H      -6.108762     -7.013499      3.280661
  H      -4.727816     -5.877388      0.794835
  H      -4.735677     -7.580276      1.336487
  H      -1.482316     -4.286938      0.532553
  H      -3.211501     -4.453501      0.233948
  H      -1.419410     -6.051909      2.135094
  H      -2.297565     -6.680788      0.706922
  C      -2.326094     -2.215568      1.924425
  C      -0.819534     -2.121176      1.550998
  C       0.097593     -2.873256      2.515972
  C       1.440303     -3.271877      1.912861
  C       2.303487     -4.097825      2.847105
  Cl      1.552647     -5.715301      3.215542
  C      -2.569242     -1.434258      3.227861
  C      -2.443877      0.085699      3.089914
  C      -3.337249      0.628915      1.972272
  C      -3.040438     -0.077727      0.648361
  C      -3.180308     -1.596862      0.789856
  C      -7.057169     -4.299621      3.629442
  C      -7.746956     -5.222198      4.670740
  C      -6.849014     -5.628425      5.835264
  C      -7.410898     -6.751099      6.713709
  C      -8.601797     -6.293846      7.533783
  Cl     -9.174216     -7.594207      8.661788
  C      -6.773540     -2.925774      4.265271
  C      -6.311304     -1.876437      3.253818
  C      -7.285641     -1.711831      2.089440
  C      -7.560804     -3.066876      1.434515
  C      -8.063579     -4.068670      2.471678
  C      -2.730208     -5.065453      6.386990
  C      -3.424921     -6.051696      7.358873
  C      -3.597991     -5.600944      8.809415
  C      -4.253751     -6.680209      9.670029
  C      -4.518963     -6.263536     11.103230
  Cl     -2.983557     -5.945507     12.021120
  C      -1.224026     -4.953047      6.736997
  C      -0.618643     -3.688567      6.138592
  C      -1.197308     -2.428080      6.809108
  C      -2.638548     -2.655659      7.309359
  C      -3.393230     -3.661704      6.437711
  H      -0.677054     -2.509087      0.528662
  H      -0.525796     -1.061907      1.497163
  H      -0.430281     -3.779670      2.849229
  H       0.276912     -2.271694      3.422318
  H       1.282432     -3.831093      0.975675
  H       2.027287     -2.373720      1.646865
  H       2.436659     -3.610521      3.821435
  H       3.284565     -4.325903      2.414986
  H      -3.586418     -1.673319      3.582142
  H      -1.883127     -1.809337      4.000143
  H      -1.395249      0.363117      2.883767
  H      -2.700584      0.558714      4.051413
  H      -3.204424      1.717511      1.868488
  H      -4.395350      0.461128      2.240541
  H      -2.020065      0.180205      0.316275
  H      -3.721072      0.283307     -0.139572
  H      -2.929309     -2.088480     -0.164111
  H      -4.234373     -1.842476      1.003091
  H      -8.655847     -4.711553      5.030670
  H      -8.094718     -6.134754      4.155018
  H      -6.625278     -4.752867      6.468380
  H      -5.880517     -5.947049      5.418308
  H      -6.627914     -7.109664      7.400079
  H      -7.704114     -7.609470      6.087489
  H      -9.466651     -6.035411      6.911844
  H      -8.347496     -5.435535      8.169178
  H      -6.010484     -3.043434      5.053064
  H      -7.698687     -2.581365      4.759143
  H      -6.134128     -0.913901      3.760430
  H      -5.341089     -2.198237      2.842816
  H      -6.880263     -0.998561      1.353329
  H      -8.236670     -1.283789      2.455686
  H      -6.627700     -3.449334      0.986198
  H      -8.293527     -2.962028      0.618614
  H      -8.326432     -5.026058      1.996487
  H      -9.000696     -3.689352      2.916996
  H      -4.414848     -6.280253      6.934761
  H      -2.857169     -6.998584      7.355702
  H      -2.626261     -5.335454      9.253842
  H      -4.219692     -4.690685      8.852243
  H      -3.644119     -7.598298      9.661439
  H      -5.234868     -6.953207      9.240104
  H      -5.094217     -5.330286     11.157348
  H      -5.042491     -7.044471     11.666439
  H      -0.709859     -5.852309      6.365680
  H      -1.093715     -4.953020      7.831701
  H      -0.856130     -3.684437      5.063516
  H       0.479215     -3.698799      6.215294
  H      -0.565436     -2.125807      7.659057
  H      -1.178422     -1.588533      6.096146
  H      -3.187451     -1.702336      7.341963
  H      -2.618050     -3.031023      8.344112
  H      -4.445345     -3.742965      6.743412
  H      -3.369781     -3.240177      5.395690
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.868645369644
  N      -2.730711     -3.624552      2.159846
  C      -2.443975     -4.520434      1.028915
  C      -2.337336     -5.949158      1.534974
  N      -3.484066     -6.239843      2.441009
  C      -4.734145     -6.531033      1.681079
  C      -5.950054     -6.208118      2.534047
  N      -5.782230     -4.895859      3.167103
  Mo     -3.847181     -4.488202      3.590399
  N      -2.923368     -5.523359      5.000743
  C      -2.335275     -6.785192      4.572138
  C      -3.167329     -7.326974      3.412864
  H      -2.338639     -7.549030      5.371064
  H      -1.276630     -6.664450      4.264497
  H      -4.126282     -7.695702      3.801833
  H      -2.656143     -8.156371      2.891156
  H      -6.828779     -6.255170      1.864687
  H      -6.108490     -7.014363      3.283762
  H      -4.730116     -5.879193      0.796101
  H      -4.736631     -7.581905      1.338316
  H      -1.487197     -4.285712      0.530375
  H      -3.216846     -4.452965      0.234987
  H      -1.420678     -6.051128      2.132593
  H      -2.300506     -6.680152      0.705700
  C      -2.327087     -2.215499      1.926077
  C      -0.820265     -2.121939      1.553438
  C       0.096740     -2.874607      2.518002
  C       1.439959     -3.271368      1.914770
  C       2.303315     -4.098460      2.848025
  Cl      1.554135     -5.717618      3.212474
  C      -2.570560     -1.434400      3.229625
  C      -2.443577      0.085464      3.092411
  C      -3.335196      0.630202      1.974120
  C      -3.038063     -0.076413      0.650201
  C      -3.180091     -1.595439      0.791220
  C      -7.058672     -4.299332      3.627911
  C      -7.749155     -5.220223      4.670582
  C      -6.851357     -5.623686      5.836464
  C      -7.411057     -6.747411      6.714882
  C      -8.607027     -6.294527      7.530046
  Cl     -9.177200     -7.596022      8.657869
  C      -6.774824     -2.924668      4.261922
  C      -6.312244     -1.876828      3.249050
  C      -7.286376     -1.713599      2.084250
  C      -7.561742     -3.069547      1.431092
  C      -8.064685     -4.069937      2.469579
  C      -2.729332     -5.065545      6.386935
  C      -3.423897     -6.051653      7.359038
  C      -3.595186     -5.601480      8.809972
  C      -4.248729     -6.681589      9.671282
  C      -4.513692     -6.264849     11.104484
  Cl     -2.978231     -5.943610     12.021216
  C      -1.222690     -4.953270      6.736255
  C      -0.617447     -3.688785      6.137890
  C      -1.195607     -2.428422      6.809413
  C      -2.636965     -2.655871      7.309780
  C      -3.391925     -3.661812      6.438005
  H      -0.678189     -2.509912      0.531070
  H      -0.525971     -1.062861      1.499586
  H      -0.430422     -3.781739      2.850337
  H       0.275420     -2.273978      3.425025
  H       1.283217     -3.829013      0.976467
  H       2.026601     -2.372409      1.650695
  H       2.434931     -3.613067      3.823548
  H       3.285143     -4.324491      2.416533
  H      -3.588135     -1.672830      3.583078
  H      -1.885398     -1.810339      4.002406
  H      -1.394416      0.361834      2.887553
  H      -2.700926      0.558268      4.053855
  H      -3.200814      1.718667      1.870870
  H      -4.393839      0.463736      2.241252
  H      -2.017025      0.180192      0.319133
  H      -3.717430      0.285814     -0.138292
  H      -2.929549     -2.087233     -0.162765
  H      -4.234603     -1.839519      1.004147
  H      -8.658459     -4.709204      5.028820
  H      -8.096202     -6.133960      4.156432
  H      -6.630287     -4.747309      6.469387
  H      -5.881862     -5.940476      5.420128
  H      -6.628774     -7.100759      7.404857
  H      -7.697623     -7.608277      6.089058
  H      -9.470902     -6.040991      6.904731
  H      -8.358668     -5.434167      8.165007
  H      -6.012047     -3.041409      5.050136
  H      -7.699986     -2.579408      4.755221
  H      -6.135112     -0.913612      3.754469
  H      -5.341936     -2.199159      2.838576
  H      -6.880591     -1.001481      1.347238
  H      -8.237357     -1.284781      2.449721
  H      -6.628688     -3.452752      0.983329
  H      -8.294379     -2.965676      0.614974
  H      -8.327451     -5.027975      1.995626
  H      -9.001888     -3.689988      2.914216
  H      -4.414432     -6.279192      6.935898
  H      -2.857012     -6.999045      7.354808
  H      -2.623123     -5.335301      9.253226
  H      -4.217678     -4.691779      8.853674
  H      -3.637520     -7.598639      9.662449
  H      -5.229627     -6.956413      9.241932
  H      -5.090585     -5.332599     11.158658
  H      -5.035426     -7.046520     11.668375
  H      -0.708654     -5.852488      6.364771
  H      -1.091652     -4.953159      7.830904
  H      -0.855606     -3.683804      5.063023
  H       0.480427     -3.699313      6.214100
  H      -0.563478     -2.126603      7.659338
  H      -1.176587     -1.588649      6.096754
  H      -3.185630     -1.702403      7.342545
  H      -2.616703     -3.031278      8.344500
  H      -4.443942     -3.743103      6.744305
  H      -3.369007     -3.239987      5.396176
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5668091-jzZa/orca E -7104.868647745795
  N      -2.733712     -3.623889      2.159521
  C      -2.448467     -4.519545      1.027596
  C      -2.339096     -5.948154      1.533283
  N      -3.483707     -6.240105      2.441755
  C      -4.734713     -6.532787      1.683764
  C      -5.949842     -6.210170      2.537884
  N      -5.782943     -4.896573      3.168323
  Mo     -3.847713     -4.488240      3.591135
  N      -2.921283     -5.522158      5.000578
  C      -2.331538     -6.783115      4.571649
  C      -3.163950     -7.326591      3.413334
  H      -2.332712     -7.546721      5.370817
  H      -1.273400     -6.660847      4.262841
  H      -4.121737     -7.696850      3.803723
  H      -2.651977     -8.155166      2.891080
  H      -6.829522     -6.259743      1.869919
  H      -6.106126     -7.015303      3.289217
  H      -4.732519     -5.881352      0.798485
  H      -4.736722     -7.583795      1.341465
  H      -1.493298     -4.283893      0.526522
  H      -3.223687     -4.452579      0.235990
  H      -1.420926     -6.049270      2.128705
  H      -2.303273     -6.679122      0.703968
  C      -2.328123     -2.215084      1.926324
  C      -0.821349     -2.123882      1.553375
  C       0.095472     -2.876782      2.517657
  C       1.438806     -3.272892      1.914345
  C       2.301427     -4.101803      2.846781
  Cl      1.551926     -5.721569      3.208033
  C      -2.570973     -1.433812      3.229972
  C      -2.441278      0.085841      3.093045
  C      -3.331099      0.632629      1.974343
  C      -3.034831     -0.074564      0.650531
  C      -3.180214     -1.593365      0.791535
  C      -7.059133     -4.299721      3.628453
  C      -7.750923     -5.219572      4.671597
  C      -6.854746     -5.621180      5.839491
  C      -7.413264     -6.747007      6.715823
  C      -8.617794     -6.300793      7.522115
  Cl     -9.186689     -7.604269      8.648310
  C      -6.774464     -2.925093      4.262174
  C      -6.311515     -1.877652      3.249072
  C      -7.285628     -1.714247      2.084239
  C      -7.561439     -3.070229      1.431248
  C      -8.064577     -4.070534      2.469730
  C      -2.728027     -5.064310      6.386774
  C      -3.423111     -6.050182      7.358586
  C      -3.592785     -5.600901      8.809995
  C      -4.245092     -6.681620      9.671512
  C      -4.510467     -6.264996     11.104597
  Cl     -2.975355     -5.941196     12.021108
  C      -1.221367     -4.951665      6.736898
  C      -0.616114     -3.687139      6.138845
  C      -1.194928     -2.426798      6.810323
  C      -2.636691     -2.654584      7.309590
  C      -3.390898     -3.660806      6.437260
  H      -0.680969     -2.513474      0.531403
  H      -0.525538     -1.065315      1.497794
  H      -0.431220     -3.784148      2.850151
  H       0.274186     -2.276312      3.424745
  H       1.282959     -3.828781      0.974866
  H       2.026098     -2.373728      1.652387
  H       2.432125     -3.618043      3.823273
  H       3.283759     -4.327046      2.416047
  H      -3.588934     -1.671167      3.583035
  H      -1.886747     -1.810964      4.003044
  H      -1.391402      0.360132      2.889053
  H      -2.698595      0.558868      4.054388
  H      -3.194389      1.720823      1.871336
  H      -4.390265      0.468435      2.240790
  H      -2.012994      0.179654      0.320116
  H      -3.712794      0.289279     -0.138423
  H      -2.931164     -2.085835     -0.162476
  H      -4.235220     -1.834936      1.004921
  H      -8.660752     -4.708078      5.027655
  H      -8.096924     -6.134088      4.158123
  H      -6.637370     -4.744576      6.473332
  H      -5.883724     -5.935743      5.424781
  H      -6.633496     -7.093555      7.412038
  H      -7.689296     -7.610867      6.089466
  H      -9.479176     -6.054016      6.890706
  H      -8.379017     -5.437757      8.157095
  H      -6.011699     -3.042273      5.050375
  H      -7.699256     -2.579298      4.755800
  H      -6.134343     -0.914436      3.754518
  H      -5.341201     -2.200079      2.838646
  H      -6.879549     -1.002415      1.347120
  H      -8.236411     -1.285050      2.449765
  H      -6.628466     -3.453743      0.983586
  H      -8.293941     -2.966312      0.615034
  H      -8.326902     -5.028609      1.995610
  H      -9.002037     -3.690693      2.913955
  H      -4.414237     -6.276197      6.936003
  H      -2.857578     -6.998394      7.353220
  H      -2.620339     -5.334823      9.252439
  H      -4.215507     -4.691386      8.854558
  H      -3.632737     -7.597969      9.662583
  H      -5.225619     -6.957691      9.242057
  H      -5.088716     -5.333580     11.158700
  H      -5.030972     -7.047304     11.668764
  H      -0.706757     -5.850817      6.366149
  H      -1.090727     -4.950954      7.831638
  H      -0.854011     -3.681381      5.064009
  H       0.481698     -3.697577      6.215722
  H      -0.563498     -2.124568      7.660593
  H      -1.175459     -1.587322      6.097345
  H      -3.185450     -1.701157      7.342030
  H      -2.617310     -3.029945      8.344310
  H      -4.442992     -3.742589      6.743261
  H      -3.368198     -3.238611      5.395661
