125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6457.995957880512
  N      -2.767218     -3.905827      2.941557
  C      -2.594855     -5.074379      2.114594
  C      -3.300496     -6.244577      2.793252
  N      -4.607789     -5.814354      3.279955
  C      -5.567038     -5.714496      2.185318
  C      -6.641848     -4.675252      2.498383
  N      -6.018386     -3.501959      3.062241
  Mo     -4.360329     -3.893790      4.096498
  N      -3.972720     -4.951065      5.716301
  C      -4.285244     -6.355132      5.648531
  C      -5.080040     -6.652382      4.370963
  H      -4.903671     -6.677599      6.504689
  H      -3.368104     -6.973715      5.668177
  H      -6.124947     -6.391969      4.551659
  H      -5.022146     -7.723092      4.117530
  H      -7.175692     -4.449912      1.559477
  H      -7.389024     -5.114558      3.186947
  H      -5.021834     -5.364955      1.305971
  H      -6.019135     -6.691741      1.956083
  H      -1.532670     -5.344096      1.998404
  H      -2.996243     -4.916867      1.095264
  H      -2.706965     -6.524079      3.665110
  H      -3.387353     -7.111345      2.120629
  C      -0.698834     -2.908439      1.906750
  C      -2.120165     -2.715159      2.455745
  C      -3.028891     -2.018658      1.414161
  C      -2.745432     -0.523742      1.234756
  C      -3.790998      0.101230      0.358368
  C      -5.053991      0.389094      0.864626
  C      -6.037532      0.927723      0.059508
  C      -5.787475      1.202162     -1.283691
  C      -6.833635      1.778661     -2.142251
  C      -6.530884      2.788492     -3.053480
  C      -7.515400      3.330395     -3.859196
  C      -8.818797      2.869247     -3.772994
  C      -9.131470      1.864457     -2.872185
  C      -8.149047      1.325282     -2.062120
  C      -4.522709      0.915179     -1.791148
  C      -3.543580      0.369961     -0.981948
  C      -7.877631     -2.001579      2.312969
  C      -6.936533     -2.463355      3.438672
  C      -7.772029     -2.844750      4.693154
  C      -6.855373     -3.294599      5.827626
  C      -7.411360     -4.312057      6.766400
  C      -8.072904     -5.457574      6.329379
  C      -8.539989     -6.403031      7.219052
  C      -8.358875     -6.249207      8.593248
  C      -8.854840     -7.253381      9.542019
  C      -8.797175     -8.614057      9.240810
  C      -9.255556     -9.558418     10.140581
  C      -9.786132     -9.162889     11.357747
  C      -9.853761     -7.814342     11.667586
  C      -9.392493     -6.869874     10.770451
  C      -7.693388     -5.107555      9.036874
  C      -7.234136     -4.162855      8.141567
  C      -1.694635     -4.936983      6.675833
  C      -3.175097     -4.543393      6.840932
  C      -3.748205     -4.945520      8.227631
  C      -3.231565     -6.249959      8.851081
  C      -4.019349     -6.545779     10.094612
  C      -3.701708     -5.932017     11.301186
  C      -4.453123     -6.163493     12.436999
  C      -5.543502     -7.030252     12.403302
  C      -6.345589     -7.288767     13.608468
  C      -6.761047     -8.581598     13.919477
  C      -7.511972     -8.827155     15.053989
  C      -7.869363     -7.784294     15.892858
  C      -7.467383     -6.493697     15.590468
  C      -6.708851     -6.248142     14.460612
  C      -5.857515     -7.651331     11.197388
  C      -5.112432     -7.402931     10.061216
  H      -0.101269     -3.487933      2.607619
  H      -0.222880     -1.939946      1.773831
  H      -0.709951     -3.419194      0.946589
  H      -2.037319     -2.043773      3.322210
  H      -4.058565     -2.159714      1.766590
  H      -2.931030     -2.517920      0.447463
  H      -1.759023     -0.384845      0.789385
  H      -2.747865     -0.037213      2.214111
  H      -5.270249      0.184573      1.903885
  H      -7.006298      1.160002      0.478017
  H      -5.519188      3.163531     -3.115245
  H      -7.265806      4.117583     -4.556618
  H      -9.587266      3.291342     -4.404404
  H     -10.145869      1.497614     -2.802582
  H      -8.397285      0.530608     -1.373000
  H      -4.311885      1.102640     -2.834568
  H      -2.570364      0.149336     -1.398688
  H      -8.641003     -2.748497      2.106222
  H      -7.306260     -1.819840      1.404742
  H      -8.375510     -1.079430      2.604454
  H      -6.314497     -1.598826      3.716368
  H      -8.471596     -3.635647      4.421535
  H      -8.366996     -1.981047      4.998888
  H      -6.541254     -2.421525      6.408141
  H      -5.924407     -3.711254      5.338937
  H      -8.238352     -5.616128      5.272584
  H      -9.070777     -7.267246      6.844674
  H      -8.366520     -8.935221      8.303037
  H      -9.194373    -10.609239      9.893619
  H     -10.143085     -9.900719     12.061476
  H     -10.269073     -7.497675     12.613662
  H      -9.463457     -5.820301     11.016382
  H      -7.512267     -4.973390     10.093633
  H      -6.723114     -3.286610      8.517343
  H      -1.358470     -4.588306      5.699239
  H      -1.087093     -4.473961      7.450053
  H      -1.559774     -6.014105      6.725123
  H      -3.206785     -3.443678      6.811991
  H      -3.531812     -4.139127      8.932758
  H      -4.835430     -5.005958      8.131151
  H      -2.175174     -6.140558      9.102297
  H      -3.336202     -7.076258      8.148263
  H      -2.850245     -5.267247     11.350929
  H      -4.179510     -5.687191     13.368113
  H      -6.475914     -9.400058     13.274040
  H      -7.820387     -9.836986     15.285337
  H      -8.458911     -7.976326     16.777798
  H      -7.747431     -5.674853     16.238268
  H      -6.409170     -5.237174     14.223186
  H      -6.709059     -8.313477     11.147067
  H      -5.384200     -7.884663      9.132248
  N      -4.128118     -1.959276      4.957098
  H      -3.238661     -1.468688      5.101545
  H      -4.886558     -1.358375      5.298218
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.015519482917
  N      -2.758029     -3.900394      2.937821
  C      -2.577652     -5.088517      2.114989
  C      -3.278223     -6.259752      2.795735
  N      -4.606838     -5.825948      3.279948
  C      -5.581119     -5.726404      2.172519
  C      -6.657445     -4.690307      2.492784
  N      -6.032575     -3.501081      3.061447
  Mo     -4.357216     -3.870683      4.099195
  N      -3.973436     -4.941217      5.723884
  C      -4.284931     -6.360827      5.662067
  C      -5.085624     -6.666935      4.390945
  H      -4.901591     -6.684643      6.522497
  H      -3.364861     -6.982554      5.685445
  H      -6.137264     -6.406469      4.569433
  H      -5.029433     -7.742317      4.140823
  H      -7.195587     -4.467979      1.553084
  H      -7.407939     -5.133376      3.180392
  H      -5.034233     -5.378614      1.286879
  H      -6.030828     -6.708564      1.943294
  H      -1.512055     -5.355697      1.999522
  H      -2.977376     -4.942338      1.089364
  H      -2.685241     -6.540020      3.675153
  H      -3.361075     -7.133509      2.125821
  C      -0.682360     -2.893303      1.923235
  C      -2.113902     -2.688105      2.440236
  C      -3.005494     -1.994219      1.378573
  C      -2.723670     -0.496724      1.194524
  C      -3.763807      0.131614      0.304808
  C      -5.043073      0.409487      0.800901
  C      -6.029472      0.946256     -0.018100
  C      -5.769254      1.229262     -1.367266
  C      -6.817905      1.802392     -2.238711
  C      -6.512767      2.813853     -3.161576
  C      -7.501115      3.353416     -3.980445
  C      -8.813391      2.889813     -3.895686
  C      -9.129820      1.883993     -2.983402
  C      -8.142541      1.346650     -2.161783
  C      -4.488364      0.951913     -1.864220
  C      -3.505416      0.409465     -1.040908
  C      -7.886059     -2.001262      2.280292
  C      -6.963536     -2.446202      3.427762
  C      -7.811618     -2.807954      4.683693
  C      -6.918501     -3.238521      5.849806
  C      -7.487550     -4.243864      6.803505
  C      -8.138513     -5.406435      6.370136
  C      -8.603521     -6.355596      7.271820
  C      -8.435933     -6.184915      8.654369
  C      -8.912870     -7.199608      9.613678
  C      -8.821027     -8.568219      9.317569
  C      -9.248177     -9.527059     10.231897
  C      -9.781116     -9.137790     11.460377
  C      -9.883492     -7.781086     11.765374
  C      -9.453877     -6.822972     10.852579
  C      -7.791314     -5.019746      9.093426
  C      -7.330897     -4.073253      8.185830
  C      -1.683298     -4.897248      6.690576
  C      -3.168981     -4.519259      6.859314
  C      -3.740227     -4.939556      8.242609
  C      -3.208596     -6.247230      8.864377
  C      -3.987263     -6.578926     10.111753
  C      -3.682157     -5.968211     11.333521
  C      -4.434232     -6.228653     12.474618
  C      -5.513614     -7.123285     12.434136
  C      -6.317386     -7.408923     13.642087
  C      -6.727382     -8.717445     13.936650
  C      -7.484094     -8.988150     15.073188
  C      -7.851601     -7.954987     15.934635
  C      -7.455278     -6.648756     15.650195
  C      -6.693224     -6.378703     14.516469
  C      -5.812700     -7.743379     11.213829
  C      -5.067239     -7.466673     10.072842
  H      -0.088499     -3.464991      2.649218
  H      -0.200510     -1.918875      1.781246
  H      -0.672123     -3.424383      0.962478
  H      -2.046107     -2.002517      3.300744
  H      -4.044871     -2.126099      1.712289
  H      -2.897221     -2.503964      0.408305
  H      -1.723978     -0.349745      0.761616
  H      -2.740307     -0.009516      2.181791
  H      -5.269676      0.196828      1.847513
  H      -7.013016      1.170901      0.395816
  H      -5.492430      3.193406     -3.221467
  H      -7.246981      4.144154     -4.686937
  H      -9.586790      3.311287     -4.537874
  H     -10.152723      1.512579     -2.914521
  H      -8.394180      0.548668     -1.462610
  H      -4.267123      1.145480     -2.914366
  H      -2.517469      0.194630     -1.452243
  H      -8.654965     -2.755594      2.066906
  H      -7.298815     -1.826241      1.369102
  H      -8.392957     -1.067720      2.554231
  H      -6.342406     -1.576587      3.698114
  H      -8.516786     -3.607051      4.416326
  H      -8.413419     -1.932759      4.965833
  H      -6.594837     -2.355470      6.416519
  H      -5.983512     -3.672331      5.381775
  H      -8.291531     -5.579166      5.303628
  H      -9.120866     -7.240268      6.899038
  H      -8.381096     -8.883659      8.370900
  H      -9.157000    -10.585970      9.987976
  H     -10.112472     -9.887941     12.178242
  H     -10.301014     -7.467509     12.722081
  H      -9.548549     -5.764986     11.096752
  H      -7.617617     -4.872100     10.159388
  H      -6.824669     -3.181028      8.557583
  H      -1.340589     -4.536190      5.711732
  H      -1.074542     -4.431394      7.476320
  H      -1.531317     -5.983099      6.733121
  H      -3.214026     -3.418556      6.833941
  H      -3.536453     -4.128373      8.957142
  H      -4.831875     -5.009994      8.145535
  H      -2.145789     -6.125702      9.115378
  H      -3.295824     -7.076374      8.149937
  H      -2.837528     -5.278977     11.390994
  H      -4.168599     -5.751175     13.418538
  H      -6.433877     -9.530753     13.272831
  H      -7.787509    -10.012861     15.290005
  H      -8.445662     -8.166807     16.823759
  H      -7.744587     -5.834389     16.315140
  H      -6.399207     -5.352939     14.292049
  H      -6.657835     -8.428102     11.154632
  H      -5.332851     -7.948012      9.130005
  N      -4.096273     -1.937287      4.920603
  H      -3.203143     -1.460053      5.052712
  H      -4.837459     -1.322434      5.255737
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.022296592360
  N      -2.721728     -3.910939      2.910475
  C      -2.551375     -5.104354      2.080465
  C      -3.248444     -6.278178      2.757648
  N      -4.585463     -5.844132      3.249822
  C      -5.575086     -5.730088      2.143710
  C      -6.648415     -4.701026      2.490280
  N      -6.019638     -3.507922      3.067343
  Mo     -4.318544     -3.862365      4.089069
  N      -3.951875     -4.965485      5.706281
  C      -4.261474     -6.392336      5.636567
  C      -5.067945     -6.691024      4.369603
  H      -4.873708     -6.721960      6.497375
  H      -3.340929     -7.014513      5.658876
  H      -6.121185     -6.426272      4.544856
  H      -5.019278     -7.765514      4.111601
  H      -7.197418     -4.469134      1.558897
  H      -7.395044     -5.151252      3.178206
  H      -5.029151     -5.378441      1.256898
  H      -6.023393     -6.712114      1.908696
  H      -1.486567     -5.371915      1.953748
  H      -2.956897     -4.954040      1.056991
  H      -2.658530     -6.572132      3.636770
  H      -3.338137     -7.148792      2.083819
  C      -0.652242     -2.907205      1.896225
  C      -2.083720     -2.686920      2.401044
  C      -2.973788     -1.997812      1.340822
  C      -2.691466     -0.499725      1.155308
  C      -3.739985      0.141181      0.282216
  C      -5.018459      0.411335      0.797042
  C      -6.019185      0.954642     -0.006769
  C      -5.777518      1.252486     -1.360778
  C      -6.840573      1.831561     -2.214669
  C      -6.546381      2.837962     -3.152970
  C      -7.549595      3.383981     -3.956385
  C      -8.868594      2.933869     -3.839744
  C      -9.175293      1.933760     -2.911513
  C      -8.172084      1.389088     -2.107170
  C      -4.497686      0.983218     -1.876007
  C      -3.499499      0.435359     -1.067432
  C      -7.866145     -2.005363      2.280299
  C      -6.958424     -2.444125      3.438331
  C      -7.812392     -2.800771      4.690362
  C      -6.939074     -3.221957      5.877022
  C      -7.507414     -4.238347      6.823869
  C      -8.145577     -5.403437      6.366570
  C      -8.597010     -6.380251      7.251776
  C      -8.427007     -6.237024      8.640874
  C      -8.882558     -7.284771      9.579997
  C      -8.793339     -8.647247      9.238542
  C      -9.195375     -9.639602     10.134763
  C      -9.701080     -9.290776     11.391204
  C      -9.803846     -7.940656     11.740385
  C      -9.398642     -6.949670     10.845332
  C      -7.796401     -5.068166      9.103368
  C      -7.351020     -4.092008      8.211919
  C      -1.673384     -4.933216      6.707565
  C      -3.154496     -4.539148      6.858224
  C      -3.757666     -4.945955      8.231029
  C      -3.270534     -6.264004      8.870645
  C      -4.052941     -6.569175     10.124325
  C      -3.722757     -5.957355     11.343881
  C      -4.472582     -6.191749     12.496714
  C      -5.579513     -7.059018     12.473694
  C      -6.374719     -7.318164     13.696412
  C      -6.838980     -8.612384     13.994029
  C      -7.583370     -8.858621     15.149209
  C      -7.882034     -7.814633     16.030989
  C      -7.432477     -6.521659     15.744097
  C      -6.685297     -6.276735     14.589735
  C      -5.908139     -7.676898     11.254926
  C      -5.161594     -7.428986     10.102272
  H      -0.057842     -3.469177      2.634006
  H      -0.163746     -1.934619      1.737700
  H      -0.635412     -3.455629      0.941251
  H      -2.020041     -1.994873      3.256202
  H      -4.015959     -2.119742      1.674136
  H      -2.875675     -2.513030      0.368559
  H      -1.692270     -0.345461      0.716821
  H      -2.698446     -0.019471      2.149355
  H      -5.230477      0.188561      1.847762
  H      -7.000170      1.173573      0.423367
  H      -5.521600      3.208791     -3.236128
  H      -7.301936      4.170751     -4.673465
  H      -9.653567      3.360679     -4.468570
  H     -10.202049      1.571056     -2.817744
  H      -8.415943      0.595065     -1.396624
  H      -4.289699      1.187553     -2.929611
  H      -2.513590      0.225887     -1.493674
  H      -8.635837     -2.760788      2.056303
  H      -7.271130     -1.828080      1.370988
  H      -8.380400     -1.069093      2.545450
  H      -6.333976     -1.575461      3.706976
  H      -8.516533     -3.604543      4.420873
  H      -8.423315     -1.924131      4.959036
  H      -6.604694     -2.339898      6.442218
  H      -6.009261     -3.662030      5.424802
  H      -8.298205     -5.554928      5.293938
  H      -9.104773     -7.266103      6.861340
  H      -8.373612     -8.931079      8.270335
  H      -9.104014    -10.692175      9.854843
  H     -10.011763    -10.066189     12.095223
  H     -10.204189     -7.657283     12.716299
  H      -9.493189     -5.897454     11.124205
  H      -7.620434     -4.940639     10.174435
  H      -6.847679     -3.201376      8.599275
  H      -1.304090     -4.575177      5.734393
  H      -1.067049     -4.476417      7.505717
  H      -1.528630     -6.023641      6.751493
  H      -3.192355     -3.438860      6.824846
  H      -3.547129     -4.133633      8.946479
  H      -4.852985     -4.985969      8.122373
  H      -2.201660     -6.173939      9.121236
  H      -3.373879     -7.100183      8.162042
  H      -2.855556     -5.291184     11.390973
  H      -4.182142     -5.717395     13.437988
  H      -6.596715     -9.435115     13.316923
  H      -7.927322     -9.873121     15.366438
  H      -8.464193     -8.007104     16.935383
  H      -7.668781     -5.697735     16.422250
  H      -6.349711     -5.261172     14.364289
  H      -6.776552     -8.337351     11.205782
  H      -5.450839     -7.908800      9.162030
  N      -4.026701     -1.943802      4.882920
  H      -3.125820     -1.481963      5.007435
  H      -4.754042     -1.315341      5.221188
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.027318297718
  N      -2.677858     -3.897505      2.918409
  C      -2.512338     -5.103192      2.101861
  C      -3.211362     -6.268719      2.786776
  N      -4.555021     -5.832410      3.267621
  C      -5.545881     -5.724148      2.158444
  C      -6.621929     -4.701341      2.504241
  N      -5.999440     -3.498675      3.073475
  Mo     -4.282508     -3.813290      4.097303
  N      -3.948071     -4.925633      5.723423
  C      -4.244204     -6.357478      5.660672
  C      -5.044296     -6.667899      4.397217
  H      -4.858015     -6.685303      6.521528
  H      -3.319620     -6.972113      5.695909
  H      -6.099143     -6.400469      4.557656
  H      -4.996327     -7.743779      4.145660
  H      -7.172747     -4.475046      1.572762
  H      -7.368557     -5.149220      3.192846
  H      -4.994991     -5.379921      1.271759
  H      -5.987405     -6.710490      1.928800
  H      -1.447761     -5.372193      1.977181
  H      -2.915555     -4.962672      1.076395
  H      -2.633036     -6.561922      3.673874
  H      -3.300904     -7.145200      2.120724
  C      -0.611400     -2.909479      1.894381
  C      -2.044946     -2.675840      2.380660
  C      -2.933251     -2.014899      1.308055
  C      -2.653893     -0.519709      1.095321
  C      -3.712734      0.113715      0.230317
  C      -4.986228      0.382934      0.761470
  C      -6.001485      0.915319     -0.031886
  C      -5.782311      1.202746     -1.393186
  C      -6.860870      1.768647     -2.235499
  C      -6.583349      2.750905     -3.205539
  C      -7.602131      3.284946     -3.998512
  C      -8.922150      2.848189     -3.839266
  C      -9.213080      1.872509     -2.879068
  C      -8.193754      1.339123     -2.086403
  C      -4.507550      0.935077     -1.924328
  C      -3.494012      0.399001     -1.125633
  C      -7.825650     -2.013205      2.224399
  C      -6.947203     -2.422631      3.411800
  C      -7.823994     -2.744415      4.651778
  C      -6.987860     -3.123739      5.878515
  C      -7.579812     -4.108135      6.845288
  C      -8.191963     -5.295427      6.406922
  C      -8.651325     -6.251941      7.311299
  C      -8.521785     -6.061311      8.700325
  C      -8.971950     -7.091507      9.660797
  C      -8.840050     -8.461110      9.361460
  C      -9.220732     -9.438368     10.284509
  C      -9.746297     -9.066928     11.527396
  C      -9.890994     -7.709595     11.835044
  C      -9.509292     -6.734102     10.912008
  C      -7.925029     -4.866529      9.141786
  C      -7.466892     -3.913132      8.231385
  C      -1.682624     -4.840158      6.753032
  C      -3.170449     -4.482391      6.890780
  C      -3.778792     -4.922367      8.247259
  C      -3.245780     -6.227322      8.876439
  C      -4.019438     -6.599341     10.115758
  C      -3.742785     -5.987349     11.349860
  C      -4.491415     -6.285048     12.489547
  C      -5.542279     -7.220693     12.440533
  C      -6.339631     -7.541918     13.646251
  C      -6.756960     -8.861029     13.906291
  C      -7.511376     -9.164866     15.041864
  C      -7.866873     -8.155080     15.943865
  C      -7.463977     -6.838009     15.695273
  C      -6.708509     -6.535531     14.559230
  C      -5.812217     -7.843202     11.208781
  C      -5.069842     -7.529491     10.069293
  H      -0.018596     -3.445959      2.652199
  H      -0.120672     -1.942275      1.705733
  H      -0.583395     -3.487729      0.956884
  H      -1.991023     -1.964876      3.219728
  H      -3.977119     -2.125508      1.641738
  H      -2.842343     -2.550652      0.345630
  H      -1.658409     -0.364715      0.647908
  H      -2.651173     -0.028856      2.085000
  H      -5.179787      0.169348      1.817740
  H      -6.976361      1.134404      0.411910
  H      -5.558570      3.113059     -3.321056
  H      -7.365747      4.052983     -4.739282
  H      -9.719098      3.265808     -4.459056
  H     -10.239370      1.518874     -2.751844
  H      -8.425327      0.563370     -1.351905
  H      -4.316388      1.130562     -2.982772
  H      -2.513553      0.189375     -1.564347
  H      -8.591916     -2.771866      1.998020
  H      -7.212595     -1.855099      1.323450
  H      -8.348009     -1.070738      2.452896
  H      -6.321170     -1.551015      3.668067
  H      -8.522535     -3.556699      4.391606
  H      -8.445358     -1.861334      4.875125
  H      -6.654296     -2.225033      6.418320
  H      -6.053838     -3.588510      5.470096
  H      -8.312011     -5.481389      5.335707
  H      -9.133683     -7.158517      6.936556
  H      -8.397356     -8.760215      8.407868
  H      -9.093170    -10.495420     10.037824
  H     -10.036618     -9.829581     12.253714
  H     -10.302600     -7.408267     12.800822
  H      -9.632441     -5.677130     11.159768
  H      -7.778447     -4.703050     10.212282
  H      -6.983111     -3.004480      8.601560
  H      -1.302017     -4.461331      5.791999
  H      -1.095012     -4.383534      7.566410
  H      -1.509817     -5.927518      6.784960
  H      -3.239906     -3.384240      6.861365
  H      -3.609148     -4.110489      8.975297
  H      -4.871312     -4.998046      8.126483
  H      -2.183183     -6.095186      9.138341
  H      -3.296531     -7.057085      8.154039
  H      -2.920025     -5.268506     11.418086
  H      -4.243100     -5.806609     13.440795
  H      -6.472256     -9.656670     13.213517
  H      -7.817503    -10.197470     15.228165
  H      -8.455967     -8.392502     16.832899
  H      -7.745229     -6.040018     16.387100
  H      -6.413469     -5.501688     14.361849
  H      -6.635408     -8.557080     11.136880
  H      -5.317441     -8.012197      9.118688
  N      -3.981629     -1.897504      4.836013
  H      -3.076489     -1.442740      4.956137
  H      -4.704237     -1.255413      5.160531
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.023318629760
  N      -2.650021     -3.808836      2.912311
  C      -2.507392     -5.033686      2.066954
  C      -3.217845     -6.212564      2.749361
  N      -4.569228     -5.766938      3.269766
  C      -5.598114     -5.635041      2.167106
  C      -6.673879     -4.599669      2.556539
  N      -6.027656     -3.385092      3.148769
  Mo     -4.261570     -3.703460      4.148046
  N      -3.917240     -4.884711      5.767191
  C      -4.226888     -6.342283      5.678500
  C      -5.049199     -6.635494      4.407691
  H      -4.832743     -6.683369      6.540067
  H      -3.302933     -6.958587      5.693619
  H      -6.100268     -6.367054      4.589639
  H      -5.009634     -7.706823      4.135587
  H      -7.242735     -4.354796      1.640738
  H      -7.407394     -5.058077      3.252478
  H      -5.063643     -5.278895      1.275252
  H      -6.049830     -6.615187      1.929938
  H      -1.448056     -5.314396      1.924426
  H      -2.923300     -4.874987      1.049162
  H      -2.629265     -6.524003      3.623199
  H      -3.325192     -7.078059      2.071349
  C      -0.560432     -2.873716      1.828898
  C      -1.980885     -2.602236      2.334167
  C      -2.873778     -1.947915      1.256473
  C      -2.589232     -0.463691      0.994678
  C      -3.665484      0.134820      0.125654
  C      -4.934607      0.411881      0.663540
  C      -5.962005      0.910644     -0.133548
  C      -5.761801      1.155266     -1.504818
  C      -6.854430      1.685547     -2.350820
  C      -6.596927      2.636608     -3.355296
  C      -7.628811      3.136578     -4.151196
  C      -8.942172      2.696349     -3.960749
  C      -9.213277      1.751545     -2.966326
  C      -8.181059      1.252146     -2.170645
  C      -4.492954      0.879254     -2.042492
  C      -3.466773      0.376631     -1.240595
  C      -7.885434     -1.884900      2.352041
  C      -6.992250     -2.308543      3.522752
  C      -7.856749     -2.652584      4.775377
  C      -7.016551     -3.047808      6.002299
  C      -7.605129     -4.050759      6.951983
  C      -8.212994     -5.226819      6.482326
  C      -8.671105     -6.207036      7.357442
  C      -8.543559     -6.055917      8.749411
  C      -8.994953     -7.117964      9.673176
  C      -8.862935     -8.474465      9.323741
  C      -9.245508     -9.484402     10.207925
  C      -9.772831     -9.159763     11.461549
  C      -9.917823     -7.816120     11.818968
  C      -9.534523     -6.807475     10.934569
  C      -7.949906     -4.872639      9.225022
  C      -7.493900     -3.892153      8.342220
  C      -1.638989     -4.880965      6.804516
  C      -3.119236     -4.497732      6.963027
  C      -3.731821     -4.970510      8.308551
  C      -3.233761     -6.303821      8.901408
  C      -4.018269     -6.676230     10.133525
  C      -3.717669     -6.095249     11.375804
  C      -4.469515     -6.386971     12.512833
  C      -5.549157     -7.285823     12.453487
  C      -6.350818     -7.601024     13.657056
  C      -6.809899     -8.908740     13.897607
  C      -7.567847     -9.205971     15.030880
  C      -7.885266     -8.200980     15.950019
  C      -7.440621     -6.895163     15.721055
  C      -6.681560     -6.599214     14.587420
  C      -5.844224     -7.877516     11.213903
  C      -5.097827     -7.570004     10.075970
  H       0.033261     -3.406984      2.587364
  H      -0.053407     -1.921413      1.612972
  H      -0.559510     -3.470024      0.903164
  H      -1.896335     -1.876969      3.158807
  H      -3.913948     -2.031869      1.606566
  H      -2.803258     -2.511547      0.309179
  H      -1.601438     -0.321324      0.527795
  H      -2.570607      0.056225      1.968655
  H      -5.117220      0.229371      1.727320
  H      -6.932715      1.136314      0.314715
  H      -5.577033      3.002031     -3.496099
  H      -7.407718      3.881172     -4.919421
  H      -9.749713      3.087568     -4.583211
  H     -10.234744      1.395175     -2.814321
  H      -8.397703      0.499603     -1.408712
  H      -4.316301      1.041153     -3.108566
  H      -2.491026      0.159559     -1.684866
  H      -8.649600     -2.643029      2.120122
  H      -7.278232     -1.707488      1.450255
  H      -8.410373     -0.949617      2.600458
  H      -6.369096     -1.435982      3.784022
  H      -8.552818     -3.464235      4.508421
  H      -8.479526     -1.774830      5.013880
  H      -6.683409     -2.156850      6.554732
  H      -6.083675     -3.508940      5.587478
  H      -8.330816     -5.384028      5.406784
  H      -9.150666     -7.103411      6.956923
  H      -8.418855     -8.737561      8.360734
  H      -9.117954    -10.531186      9.922197
  H     -10.064724     -9.948382     12.158032
  H     -10.331675     -7.551141     12.794031
  H      -9.658879     -5.760849     11.220977
  H      -7.804971     -4.738959     10.299571
  H      -7.012739     -2.993182      8.737393
  H      -1.254157     -4.475012      5.856977
  H      -1.038422     -4.467733      7.630722
  H      -1.489166     -5.971283      6.795092
  H      -3.166807     -3.397827      6.976220
  H      -3.539000     -4.185487      9.058929
  H      -4.826592     -5.016069      8.190736
  H      -2.168146     -6.209096      9.164928
  H      -3.308299     -7.113843      8.159658
  H      -2.872116     -5.405161     11.452199
  H      -4.201483     -5.933064     13.470076
  H      -6.554883     -9.701678     13.191046
  H      -7.906852    -10.230425     15.201833
  H      -8.477480     -8.433383     16.837706
  H      -7.692009     -6.100183     16.426995
  H      -6.353715     -5.572957     14.405711
  H      -6.690144     -8.562205     11.135771
  H      -5.365207     -8.028129      9.118938
  N      -3.945988     -1.787494      4.912693
  H      -3.037291     -1.331662      5.026696
  H      -4.663193     -1.146385      5.258884
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.030081458690
  N      -2.604165     -3.860475      2.890326
  C      -2.481806     -5.069387      2.048647
  C      -3.187636     -6.239348      2.728677
  N      -4.526445     -5.798146      3.238591
  C      -5.540436     -5.652057      2.145246
  C      -6.609064     -4.631341      2.541683
  N      -5.972096     -3.431932      3.130574
  Mo     -4.208248     -3.743943      4.116575
  N      -3.898950     -4.924339      5.727740
  C      -4.198815     -6.365593      5.632628
  C      -5.013262     -6.649668      4.367717
  H      -4.806514     -6.707136      6.491392
  H      -3.273806     -6.977274      5.650139
  H      -6.062834     -6.371155      4.538804
  H      -4.980209     -7.720013      4.095099
  H      -7.177530     -4.378013      1.629231
  H      -7.340697     -5.092731      3.235109
  H      -4.999373     -5.290625      1.260126
  H      -5.990811     -6.629945      1.900057
  H      -1.425520     -5.352954      1.898430
  H      -2.904431     -4.903513      1.036287
  H      -2.606227     -6.557634      3.604385
  H      -3.299591     -7.101864      2.048794
  C      -0.536898     -2.906425      1.815696
  C      -1.959163     -2.650127      2.317395
  C      -2.860793     -2.001138      1.251054
  C      -2.573249     -0.514585      0.994230
  C      -3.663442      0.108093      0.162097
  C      -4.911700      0.394026      0.741065
  C      -5.958137      0.909743     -0.019030
  C      -5.798991      1.162797     -1.394467
  C      -6.912416      1.708177     -2.201819
  C      -6.675275      2.641218     -3.228192
  C      -7.727105      3.155133     -3.988141
  C      -9.041428      2.748417     -3.738562
  C      -9.292762      1.822124     -2.721666
  C      -8.240357      1.307980     -1.962874
  C      -4.549398      0.880150     -1.972747
  C      -3.503581      0.361963     -1.206876
  C      -7.796462     -1.925168      2.308533
  C      -6.926786     -2.354555      3.492695
  C      -7.810487     -2.694560      4.721463
  C      -6.994754     -3.081041      5.961576
  C      -7.595453     -4.085555      6.902367
  C      -8.181772     -5.268589      6.421720
  C      -8.634257     -6.258473      7.289326
  C      -8.521650     -6.110015      8.683549
  C      -8.961649     -7.181078      9.601812
  C      -8.825026     -8.534724      9.242497
  C      -9.192739     -9.552561     10.123996
  C      -9.708522     -9.239100     11.385474
  C      -9.858274     -7.898544     11.752698
  C      -9.490676     -6.882248     10.870579
  C      -7.950460     -4.920206      9.167993
  C      -7.500775     -3.930190      8.293429
  C      -1.651707     -4.899631      6.806633
  C      -3.131485     -4.514160      6.926159
  C      -3.774431     -4.958058      8.263606
  C      -3.295348     -6.284149      8.886634
  C      -4.079478     -6.624187     10.127059
  C      -3.771792     -6.020690     11.357217
  C      -4.523955     -6.283196     12.501111
  C      -5.612659     -7.173183     12.461146
  C      -6.414864     -7.458938     13.670816
  C      -6.913968     -8.750551     13.918804
  C      -7.671384     -9.020816     15.059020
  C      -7.947021     -8.004743     15.979718
  C      -7.462801     -6.714334     15.743550
  C      -6.705815     -6.445145     14.601973
  C      -5.915017     -7.785480     11.233511
  C      -5.167053     -7.508614     10.089617
  H       0.063769     -3.427905      2.576420
  H      -0.040839     -1.949325      1.594213
  H      -0.525339     -3.506165      0.892489
  H      -1.886617     -1.928883      3.146933
  H      -3.898477     -2.085363      1.610211
  H      -2.804189     -2.561395      0.301009
  H      -1.595349     -0.373504      0.506877
  H      -2.526188     -0.005064      1.972804
  H      -5.059401      0.208473      1.809194
  H      -6.910971      1.142959      0.461983
  H      -5.654377      2.982181     -3.414196
  H      -7.520468      3.885603     -4.773446
  H      -9.864531      3.150937     -4.332365
  H     -10.314532      1.490626     -2.523901
  H      -8.442484      0.568682     -1.184465
  H      -4.404350      1.048167     -3.042392
  H      -2.544494      0.138225     -1.682531
  H      -8.560670     -2.678208      2.061818
  H      -7.177048     -1.749030      1.416268
  H      -8.322656     -0.988168      2.548443
  H      -6.294849     -1.491463      3.763337
  H      -8.500403     -3.507921      4.445152
  H      -8.441686     -1.818174      4.943176
  H      -6.663829     -2.188847      6.513483
  H      -6.063063     -3.548393      5.567853
  H      -8.283747     -5.423648      5.344627
  H      -9.097187     -7.159980      6.881517
  H      -8.387146     -8.789009      8.274511
  H      -9.060587    -10.596362      9.830575
  H      -9.986764    -10.033700     12.080500
  H     -10.263980     -7.641923     12.733180
  H      -9.618559     -5.838524     11.164763
  H      -7.816285     -4.788576     10.243832
  H      -7.032094     -3.028038      8.695581
  H      -1.240829     -4.506015      5.865131
  H      -1.069580     -4.478672      7.642349
  H      -1.501639     -5.989925      6.814710
  H      -3.183984     -3.414913      6.910374
  H      -3.588844     -4.162156      9.004730
  H      -4.867571     -4.992020      8.129439
  H      -2.227923     -6.197768      9.146937
  H      -3.375451     -7.109987      8.163310
  H      -2.919262     -5.337930     11.418810
  H      -4.248596     -5.814387     13.448835
  H      -6.690710     -9.552835     13.212421
  H      -8.041033    -10.033518     15.235054
  H      -8.537733     -8.216326     16.873310
  H      -7.682152     -5.910027     16.449256
  H      -6.348194     -5.430181     14.414404
  H      -6.768683     -8.461395     11.168257
  H      -5.441884     -7.981413      9.142282
  N      -3.884553     -1.844183      4.855295
  H      -2.972666     -1.401708      4.975822
  H      -4.597301     -1.197157      5.193756
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.033390773893
  N      -2.549519     -3.946990      2.831585
  C      -2.446656     -5.133346      1.988586
  C      -3.142543     -6.300345      2.666763
  N      -4.463155     -5.868583      3.180105
  C      -5.468763     -5.707960      2.105449
  C      -6.530575     -4.702592      2.516870
  N      -5.901989     -3.525016      3.108834
  Mo     -4.134236     -3.833490      4.056741
  N      -3.857761     -5.000641      5.657580
  C      -4.142590     -6.424249      5.561754
  C      -4.947304     -6.705690      4.299993
  H      -4.749688     -6.769560      6.420009
  H      -3.212462     -7.029077      5.579758
  H      -5.995960     -6.423995      4.467538
  H      -4.916974     -7.777897      4.030184
  H      -7.105203     -4.437369      1.611084
  H      -7.257230     -5.175898      3.208572
  H      -4.932421     -5.333358      1.223434
  H      -5.919617     -6.683785      1.847611
  H      -1.392134     -5.417834      1.821769
  H      -2.882652     -4.959194      0.982953
  H      -2.554721     -6.625945      3.535136
  H      -3.257865     -7.159122      1.980700
  C      -0.509784     -2.959369      1.759644
  C      -1.931675     -2.729366      2.274635
  C      -2.846192     -2.067473      1.229496
  C      -2.553058     -0.576635      0.997155
  C      -3.664279      0.082592      0.225250
  C      -4.880908      0.370653      0.864097
  C      -5.951352      0.917865      0.163736
  C      -5.848572      1.202306     -1.210363
  C      -6.988897      1.777767     -1.955895
  C      -6.784934      2.715308     -2.984524
  C      -7.861998      3.256483     -3.686259
  C      -9.169433      2.873270     -3.375590
  C      -9.388206      1.942780     -2.356177
  C      -8.310758      1.401551     -1.655358
  C      -4.628594      0.919747     -1.847786
  C      -3.558873      0.369068     -1.141564
  C      -7.688062     -1.986600      2.277423
  C      -6.840382     -2.447186      3.467852
  C      -7.747236     -2.794224      4.670858
  C      -6.950665     -3.186142      5.916465
  C      -7.559469     -4.200553      6.842812
  C      -8.125272     -5.387429      6.348290
  C      -8.570754     -6.389760      7.204298
  C      -8.469629     -6.251790      8.600452
  C      -8.900754     -7.334371      9.509079
  C      -8.756250     -8.683845      9.138905
  C      -9.120000     -9.710630     10.010295
  C      -9.639160     -9.411286     11.272877
  C      -9.796450     -8.075583     11.651242
  C      -9.433631     -7.050325     10.779098
  C      -7.918438     -5.059161      9.097468
  C      -7.477479     -4.056288      8.235007
  C      -1.643211     -4.943671      6.787149
  C      -3.125118     -4.556394      6.853656
  C      -3.805473     -4.949736      8.187686
  C      -3.354815     -6.255231      8.869748
  C      -4.154233     -6.524140     10.116917
  C      -3.848503     -5.869003     11.319997
  C      -4.612924     -6.069168     12.467260
  C      -5.714074     -6.944436     12.458139
  C      -6.529368     -7.165385     13.671940
  C      -7.068132     -8.431772     13.960319
  C      -7.835846     -8.641360     15.105202
  C      -8.083292     -7.588605     15.990790
  C      -7.559639     -6.322720     15.714780
  C      -6.791838     -6.114250     14.568880
  C      -6.016247     -7.604816     11.256151
  C      -5.254770     -7.391300     10.109163
  H       0.102399     -3.479253      2.511075
  H      -0.028153     -1.994563      1.542651
  H      -0.495488     -3.549292      0.830894
  H      -1.863577     -2.022201      3.116607
  H      -3.878841     -2.156559      1.601690
  H      -2.807361     -2.608815      0.268550
  H      -1.591655     -0.435403      0.479421
  H      -2.464904     -0.091691      1.984746
  H      -4.982468      0.161075      1.932685
  H      -6.877964      1.151523      0.691840
  H      -5.768971      3.039504     -3.217681
  H      -7.679824      3.989935     -4.474088
  H     -10.012296      3.297114     -3.924104
  H     -10.404725      1.628925     -2.111135
  H      -8.489725      0.657456     -0.876768
  H      -4.526739      1.111405     -2.917796
  H      -2.624754      0.145390     -1.663394
  H      -8.457796     -2.725406      2.009523
  H      -7.057068     -1.805135      1.395809
  H      -8.207039     -1.048020      2.523926
  H      -6.197999     -1.598649      3.759116
  H      -8.430174     -3.606564      4.377141
  H      -8.387614     -1.923098      4.886044
  H      -6.627389     -2.296458      6.476450
  H      -6.017200     -3.655530      5.536060
  H      -8.215414     -5.535256      5.269808
  H      -9.019252     -7.292709      6.785458
  H      -8.316468     -8.928231      8.170136
  H      -8.982731    -10.750564      9.707630
  H      -9.913523    -10.213043     11.960384
  H     -10.204623     -7.830028     12.632839
  H      -9.570981     -6.010928     11.081535
  H      -7.793798     -4.933474     10.174614
  H      -7.024136     -3.151935      8.648169
  H      -1.203369     -4.571495      5.850592
  H      -1.085119     -4.505914      7.629774
  H      -1.495112     -6.032838      6.824250
  H      -3.178009     -3.458371      6.797435
  H      -3.630214     -4.131154      8.905832
  H      -4.895172     -4.975006      8.029616
  H      -2.288420     -6.175781      9.134633
  H      -3.442144     -7.110932      8.183626
  H      -2.986713     -5.197246     11.358288
  H      -4.336408     -5.563644     13.394791
  H      -6.867083     -9.263461     13.283131
  H      -8.236394     -9.635715     15.312280
  H      -8.682268     -7.752900     16.888162
  H      -7.756099     -5.489785     16.392637
  H      -6.404488     -5.117294     14.350161
  H      -6.881303     -8.267437     11.210205
  H      -5.528603     -7.902092      9.182214
  N      -3.814751     -1.944718      4.776316
  H      -2.900972     -1.508245      4.904143
  H      -4.528120     -1.301204      5.120010
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.033305412930
  N      -2.527138     -3.954978      2.843766
  C      -2.419905     -5.150112      2.028531
  C      -3.115460     -6.301180      2.726824
  N      -4.437075     -5.865666      3.215581
  C      -5.428695     -5.724397      2.134557
  C      -6.495003     -4.720507      2.521320
  N      -5.876278     -3.538439      3.093660
  Mo     -4.116421     -3.817339      4.045764
  N      -3.878862     -4.937724      5.672177
  C      -4.138454     -6.359588      5.603394
  C      -4.928810     -6.671751      4.345566
  H      -4.748515     -6.698345      6.463299
  H      -3.200163     -6.951752      5.640785
  H      -5.979784     -6.389992      4.497095
  H      -4.894198     -7.750688      4.102751
  H      -7.064832     -4.472858      1.607136
  H      -7.226110     -5.185834      3.214743
  H      -4.887258     -5.360656      1.251101
  H      -5.873587     -6.705812      1.885254
  H      -1.363952     -5.436625      1.870265
  H      -2.851525     -4.998780      1.016893
  H      -2.533105     -6.607294      3.606167
  H      -3.219509     -7.175859      2.058406
  C      -0.492066     -2.967445      1.776533
  C      -1.921549     -2.743122      2.273307
  C      -2.830511     -2.105145      1.209775
  C      -2.534219     -0.618536      0.952689
  C      -3.649735      0.037961      0.185114
  C      -4.856163      0.342276      0.835637
  C      -5.932968      0.885204      0.141872
  C      -5.847447      1.149427     -1.237580
  C      -6.995541      1.717652     -1.976501
  C      -6.802267      2.626884     -3.032444
  C      -7.886968      3.160530     -3.728165
  C      -9.192109      2.798345     -3.384146
  C      -9.400544      1.896231     -2.337339
  C      -8.315410      1.362381     -1.642745
  C      -4.636734      0.852425     -1.886226
  C      -3.560565      0.305846     -1.186619
  C      -7.618509     -2.004817      2.178998
  C      -6.806290     -2.446227      3.401674
  C      -7.743310     -2.757750      4.586484
  C      -6.975501     -3.106251      5.861092
  C      -7.609137     -4.070661      6.823327
  C      -8.152263     -5.290461      6.387064
  C      -8.616668     -6.240127      7.292734
  C      -8.566048     -6.008708      8.680193
  C      -9.013074     -7.032169      9.646584
  C      -8.819675     -8.400623      9.386204
  C      -9.188499     -9.368959     10.320116
  C      -9.761652     -8.990358     11.537211
  C      -9.966214     -7.634802     11.807017
  C      -9.598537     -6.668642     10.872254
  C      -8.042441     -4.781329      9.115816
  C      -7.575092     -3.836361      8.205069
  C      -1.686385     -4.762860      6.826212
  C      -3.186517     -4.451776      6.871246
  C      -3.859933     -4.893888      8.192530
  C      -3.308645     -6.164905      8.866581
  C      -4.096993     -6.540747     10.092530
  C      -3.902697     -5.867959     11.308363
  C      -4.662992     -6.175757     12.433822
  C      -5.642142     -7.185638     12.392691
  C      -6.453153     -7.512770     13.585302
  C      -6.850333     -8.835549     13.850472
  C      -7.626669     -9.142054     14.967664
  C      -8.025658     -8.132329     15.848469
  C      -7.640739     -6.812617     15.597489
  C      -6.864071     -6.507340     14.479562
  C      -5.826554     -7.870252     11.178739
  C      -5.075921     -7.542800     10.051502
  H       0.118664     -3.462187      2.545663
  H      -0.018973     -2.003072      1.540169
  H      -0.461571     -3.579002      0.862295
  H      -1.869721     -2.021072      3.102875
  H      -3.865629     -2.187567      1.577358
  H      -2.787765     -2.663364      0.258792
  H      -1.577332     -0.489445      0.423937
  H      -2.433215     -0.120557      1.932560
  H      -4.943517      0.148568      1.908254
  H      -6.850749      1.130976      0.679252
  H      -5.788274      2.936015     -3.292053
  H      -7.712274      3.871765     -4.537458
  H     -10.040754      3.216279     -3.927805
  H     -10.414956      1.598493     -2.065860
  H      -8.487584      0.639308     -0.843387
  H      -4.547324      1.028055     -2.959902
  H      -2.634732      0.070580     -1.717628
  H      -8.389063     -2.741869      1.908831
  H      -6.964852     -1.850037      1.309269
  H      -8.134415     -1.056149      2.390114
  H      -6.161983     -1.597848      3.688065
  H      -8.418762     -3.579815      4.302199
  H      -8.391284     -1.882419      4.757572
  H      -6.660527     -2.194062      6.388899
  H      -6.035919     -3.598489      5.523847
  H      -8.206665     -5.507285      5.318056
  H      -9.043983     -7.172615      6.919429
  H      -8.332310     -8.703817      8.457480
  H      -9.011551    -10.423974     10.103306
  H     -10.038705     -9.745357     12.274522
  H     -10.409256     -7.327198     12.754804
  H      -9.769611     -5.613812     11.091737
  H      -7.955939     -4.583447     10.185540
  H      -7.142735     -2.902925      8.573114
  H      -1.249312     -4.358340      5.901897
  H      -1.164618     -4.308196      7.682810
  H      -1.483985     -5.843503      6.854401
  H      -3.295424     -3.358411      6.812862
  H      -3.759739     -4.068963      8.917918
  H      -4.941907     -5.002916      8.018026
  H      -2.258565     -5.991987      9.151406
  H      -3.302456     -7.012165      8.164540
  H      -3.134704     -5.092794     11.373384
  H      -4.474866     -5.648363     13.371002
  H      -6.534219     -9.632748     13.176187
  H      -7.916705    -10.177518     15.155564
  H      -8.632137     -8.372126     16.723242
  H      -7.954854     -6.013575     16.271463
  H      -6.590619     -5.470088     14.277893
  H      -6.595061     -8.641347     11.103617
  H      -5.259707     -8.074203      9.114367
  N      -3.810070     -1.915017      4.707383
  H      -2.897579     -1.478703      4.843600
  H      -4.528119     -1.267203      5.033021
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.034644866604
  N      -2.529361     -3.943882      2.823686
  C      -2.426686     -5.136852      1.995698
  C      -3.115260     -6.295974      2.695635
  N      -4.433825     -5.863007      3.206500
  C      -5.441526     -5.713392      2.135142
  C      -6.507589     -4.709990      2.543433
  N      -5.879480     -3.531309      3.125250
  Mo     -4.106256     -3.822195      4.047172
  N      -3.856527     -4.944217      5.670261
  C      -4.103704     -6.373634      5.593379
  C      -4.909833     -6.682578      4.338801
  H      -4.698342     -6.729087      6.457352
  H      -3.158986     -6.957286      5.610823
  H      -5.959874     -6.407389      4.509185
  H      -4.874145     -7.760312      4.090442
  H      -7.088735     -4.455077      1.638255
  H      -7.230259     -5.184820      3.239955
  H      -4.913862     -5.337157      1.248438
  H      -5.888861     -6.691906      1.878525
  H      -1.372784     -5.423069      1.822918
  H      -2.869306     -4.980178      0.989273
  H      -2.518277     -6.604889      3.564398
  H      -3.223290     -7.167074      2.023025
  C      -0.494950     -2.951906      1.747660
  C      -1.923300     -2.730076      2.252607
  C      -2.832793     -2.091068      1.186336
  C      -2.526380     -0.609351      0.913947
  C      -3.645177      0.047926      0.150841
  C      -4.842044      0.371998      0.808867
  C      -5.920351      0.915691      0.118254
  C      -5.845848      1.160616     -1.264996
  C      -6.997112      1.726827     -2.000882
  C      -6.807606      2.618180     -3.072196
  C      -7.895197      3.148867     -3.765286
  C      -9.199114      2.801065     -3.403370
  C      -9.403636      1.916722     -2.341128
  C      -8.315718      1.386106     -1.648781
  C      -4.644424      0.844802     -1.921128
  C      -3.566731      0.297603     -1.224833
  C      -7.625087     -1.970796      2.247407
  C      -6.802803     -2.438384      3.454765
  C      -7.730801     -2.769068      4.645200
  C      -6.943927     -3.132965      5.905005
  C      -7.569085     -4.106094      6.863571
  C      -8.127886     -5.314507      6.417370
  C      -8.595090     -6.270530      7.313837
  C      -8.523761     -6.061864      8.703001
  C      -8.985540     -7.091395      9.656094
  C      -8.847937     -8.458688      9.358943
  C      -9.248144     -9.435589     10.270390
  C      -9.793715     -9.066745     11.502777
  C      -9.941825     -7.711980     11.809743
  C      -9.545319     -6.736958     10.896178
  C      -7.976758     -4.848575      9.150938
  C      -7.513597     -3.893199      8.248315
  C      -1.668537     -4.757301      6.838565
  C      -3.172506     -4.455999      6.876095
  C      -3.850822     -4.898595      8.197346
  C      -3.310946     -6.172922      8.873635
  C      -4.108901     -6.532937     10.098583
  C      -3.915803     -5.852531     11.310182
  C      -4.683507     -6.147187     12.434187
  C      -5.670453     -7.148539     12.394332
  C      -6.488015     -7.467018     13.584790
  C      -6.889900     -8.787189     13.854066
  C      -7.670125     -9.086707     14.970042
  C      -8.069234     -8.072097     15.844260
  C      -7.679762     -6.754772     15.588863
  C      -6.897936     -6.456617     14.472958
  C      -5.856712     -7.836824     11.184113
  C      -5.096679     -7.525630     10.058738
  H       0.120107     -3.443424      2.515607
  H      -0.026013     -1.987067      1.506300
  H      -0.469550     -3.566634      0.835437
  H      -1.866684     -2.007256      3.081217
  H      -3.867010     -2.164463      1.557754
  H      -2.794022     -2.657110      0.239946
  H      -1.575466     -0.495864      0.371182
  H      -2.408404     -0.102645      1.887299
  H      -4.922165      0.191607      1.884356
  H      -6.831106      1.175807      0.660968
  H      -5.794049      2.916009     -3.346782
  H      -7.723613      3.846067     -4.587526
  H     -10.050185      3.216579     -3.945358
  H     -10.417599      1.630735     -2.055214
  H      -8.485603      0.676467     -0.836815
  H      -4.563452      1.005304     -2.997982
  H      -2.648209      0.047713     -1.762015
  H      -8.400515     -2.700645      1.971248
  H      -6.977185     -1.802410      1.375804
  H      -8.134663     -1.024540      2.482024
  H      -6.155704     -1.596099      3.751592
  H      -8.403430     -3.592017      4.355976
  H      -8.381494     -1.900116      4.835762
  H      -6.626281     -2.226195      6.440593
  H      -6.006927     -3.619414      5.550740
  H      -8.198288     -5.515031      5.345833
  H      -9.039976     -7.191349      6.931623
  H      -8.385168     -8.756365      8.415677
  H      -9.117690    -10.491026     10.023682
  H     -10.095327     -9.829320     12.222445
  H     -10.366786     -7.412050     12.768866
  H      -9.678186     -5.682112     11.141956
  H      -7.877289     -4.666814     10.222550
  H      -7.068783     -2.968972      8.625014
  H      -1.230723     -4.340515      5.920047
  H      -1.155475     -4.306755      7.702270
  H      -1.460244     -5.836918      6.856420
  H      -3.284293     -3.362805      6.819975
  H      -3.750496     -4.075013      8.923681
  H      -4.932306     -5.004448      8.018265
  H      -2.260059     -6.009280      9.160009
  H      -3.315616     -7.021767      8.173663
  H      -3.141726     -5.083241     11.373775
  H      -4.494867     -5.616131     13.369285
  H      -6.572342     -9.588707     13.185152
  H      -7.963633    -10.120577     15.161912
  H      -8.679606     -8.306272     16.717993
  H      -7.993572     -5.952014     16.258781
  H      -6.620132     -5.420963     14.268387
  H      -6.633874     -8.598239     11.110933
  H      -5.281236     -8.060876      9.123712
  N      -3.803363     -1.915485      4.730583
  H      -2.891427     -1.486888      4.893732
  H      -4.519687     -1.287242      5.095557
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.035610049168
  N      -2.496494     -3.962690      2.777096
  C      -2.404739     -5.148046      1.927422
  C      -3.093124     -6.316857      2.621070
  N      -4.407512     -5.883472      3.154353
  C      -5.427327     -5.709757      2.091997
  C      -6.490140     -4.708829      2.532155
  N      -5.847879     -3.542749      3.135373
  Mo     -4.062418     -3.858974      4.018796
  N      -3.826652     -4.989207      5.636045
  C      -4.062461     -6.425144      5.539417
  C      -4.879033     -6.720013      4.282577
  H      -4.642864     -6.803847      6.401627
  H      -3.112241     -6.999997      5.533901
  H      -5.926969     -6.446023      4.468421
  H      -4.847704     -7.795149      4.023585
  H      -7.081411     -4.435424      1.639148
  H      -7.205660     -5.198386      3.226044
  H      -4.909660     -5.312524      1.208482
  H      -5.879969     -6.680191      1.815860
  H      -1.355062     -5.438623      1.737916
  H      -2.857022     -4.976693      0.927858
  H      -2.484897     -6.636902      3.478262
  H      -3.207709     -7.179564      1.939035
  C      -0.462073     -2.958469      1.697487
  C      -1.887901     -2.743660      2.216933
  C      -2.804714     -2.093894      1.161409
  C      -2.491507     -0.615176      0.882646
  C      -3.631757      0.050901      0.159385
  C      -4.802190      0.386757      0.857708
  C      -5.900135      0.935097      0.202583
  C      -5.872597      1.173391     -1.183449
  C      -7.045858      1.742756     -1.881834
  C      -6.889081      2.624959     -2.965701
  C      -7.997317      3.157258     -3.623808
  C      -9.289520      2.820057     -3.213627
  C      -9.461530      1.945055     -2.138198
  C      -8.353025      1.412920     -1.480662
  C      -4.697097      0.846837     -1.879611
  C      -3.599666      0.294769     -1.219141
  C      -7.574729     -1.936528      2.293221
  C      -6.758398     -2.445141      3.488634
  C      -7.688735     -2.801685      4.673659
  C      -6.893499     -3.193520      5.921187
  C      -7.522181     -4.182351      6.862052
  C      -8.083710     -5.378680      6.388679
  C      -8.549712     -6.356585      7.260930
  C      -8.469504     -6.187168      8.653972
  C      -8.927061     -7.245450      9.578049
  C      -8.813987     -8.602567      9.227866
  C      -9.213903     -9.607308     10.108369
  C      -9.734798     -9.277771     11.362161
  C      -9.857418     -7.933941     11.722608
  C      -9.460578     -6.930557     10.840248
  C      -7.919582     -4.985410      9.131376
  C      -7.462393     -4.004684      8.251940
  C      -1.651473     -4.816498      6.836899
  C      -3.154892     -4.505699      6.854747
  C      -3.852416     -4.930629      8.173167
  C      -3.355097     -6.210191      8.871593
  C      -4.169619     -6.504726     10.104143
  C      -3.955335     -5.792802     11.294044
  C      -4.735988     -6.023209     12.424337
  C      -5.760676     -6.985625     12.411145
  C      -6.591766     -7.241300     13.607459
  C      -7.038498     -8.538602     13.913150
  C      -7.822267     -8.781040     15.040107
  C      -8.179877     -7.730531     15.888859
  C      -7.747809     -6.434607     15.595517
  C      -6.962166     -6.193683     14.468682
  C      -5.971969     -7.700745     11.222363
  C      -5.195483     -7.458404     10.091019
  H       0.159501     -3.453812      2.457956
  H       0.002031     -1.991047      1.458101
  H      -0.444615     -3.568435      0.781859
  H      -1.825561     -2.028614      3.052021
  H      -3.834447     -2.160153      1.546470
  H      -2.779442     -2.660634      0.215084
  H      -1.560761     -0.512410      0.304113
  H      -2.331910     -0.110289      1.850892
  H      -4.846950      0.210594      1.936190
  H      -6.789284      1.204127      0.776128
  H      -5.884305      2.915024     -3.278595
  H      -7.850906      3.847156     -4.457176
  H     -10.156851      3.236755     -3.728519
  H     -10.466575      1.667811     -1.814239
  H      -8.499149      0.710221     -0.658015
  H      -4.651940      1.001752     -2.959474
  H      -2.702524      0.036404     -1.787725
  H      -8.357349     -2.651012      1.997000
  H      -6.921947     -1.752003      1.428140
  H      -8.073296     -0.991568      2.554359
  H      -6.105404     -1.616823      3.808693
  H      -8.356173     -3.622376      4.366364
  H      -8.343460     -1.941133      4.885998
  H      -6.574101     -2.297574      6.474317
  H      -5.959423     -3.675354      5.554441
  H      -8.154960     -5.553366      5.312459
  H      -8.995672     -7.267010      6.855688
  H      -8.372155     -8.871413      8.266390
  H      -9.104120    -10.654596      9.819706
  H     -10.037603    -10.062668     12.057032
  H     -10.265224     -7.664673     12.698538
  H      -9.575347     -5.884027     11.127738
  H      -7.811531     -4.833633     10.206976
  H      -7.013337     -3.091976      8.651328
  H      -1.200523     -4.392674      5.927954
  H      -1.148206     -4.377238      7.712014
  H      -1.450942     -5.897825      6.844803
  H      -3.255043     -3.411782      6.796236
  H      -3.742253     -4.103322      8.893470
  H      -4.933645     -5.015093      7.983823
  H      -2.298792     -6.079495      9.154756
  H      -3.395707     -7.072510      8.189974
  H      -3.153243     -5.051126     11.336243
  H      -4.529135     -5.471223     13.343477
  H      -6.750566     -9.368833     13.265911
  H      -8.150160     -9.798672     15.261392
  H      -8.792927     -7.919980     16.771677
  H      -8.029461     -5.603975     16.245707
  H      -6.647941     -5.174177     14.236722
  H      -6.780829     -8.429629     11.171798
  H      -5.399353     -8.013725      9.171625
  N      -3.758444     -1.952046      4.735150
  H      -2.845609     -1.535863      4.927082
  H      -4.471654     -1.345176      5.140838
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.036134530847
  N      -2.485962     -3.964740      2.759649
  C      -2.395073     -5.151427      1.912509
  C      -3.076580     -6.320150      2.613285
  N      -4.389602     -5.890136      3.151320
  C      -5.414696     -5.719190      2.094588
  C      -6.480127     -4.725503      2.543677
  N      -5.839151     -3.558169      3.143914
  Mo     -4.045987     -3.864418      4.007014
  N      -3.821470     -4.981817      5.631464
  C      -4.036032     -6.420793      5.535817
  C      -4.854262     -6.724729      4.283283
  H      -4.606097     -6.809018      6.400330
  H      -3.077676     -6.981589      5.523796
  H      -5.902636     -6.455044      4.472016
  H      -4.818744     -7.800635      4.028619
  H      -7.079165     -4.454184      1.655418
  H      -7.187902     -5.220415      3.241541
  H      -4.903773     -5.315857      1.209954
  H      -5.863440     -6.691009      1.817085
  H      -1.345848     -5.440400      1.718058
  H      -2.852576     -4.984395      0.914840
  H      -2.463113     -6.634716      3.468834
  H      -3.189897     -7.185960      1.935046
  C      -0.453626     -2.956973      1.682845
  C      -1.881129     -2.744960      2.198522
  C      -2.797047     -2.099919      1.139483
  C      -2.475701     -0.625495      0.845590
  C      -3.620980      0.045679      0.134871
  C      -4.777635      0.398235      0.847821
  C      -5.880321      0.951162      0.204519
  C      -5.872432      1.176423     -1.184028
  C      -7.051780      1.748547     -1.869860
  C      -6.905100      2.616716     -2.966485
  C      -8.019245      3.150945     -3.613097
  C      -9.307632      2.829853     -3.178424
  C      -9.469689      1.969063     -2.089956
  C      -8.355241      1.434966     -1.443989
  C      -4.710522      0.833153     -1.894914
  C      -3.607796      0.277554     -1.246144
  C      -7.557437     -1.950709      2.290408
  C      -6.748197     -2.458332      3.490690
  C      -7.682112     -2.813531      4.672601
  C      -6.888617     -3.195460      5.924419
  C      -7.521328     -4.175645      6.872225
  C      -8.076976     -5.378456      6.408189
  C      -8.548619     -6.347186      7.288061
  C      -8.479227     -6.162138      8.680025
  C      -8.939662     -7.211587      9.613077
  C      -8.833700     -8.572331      9.273810
  C      -9.234081     -9.568160     10.164270
  C      -9.747332     -9.226158     11.417948
  C      -9.862340     -7.878810     11.767797
  C      -9.466992     -6.884460     10.874779
  C      -7.935789     -4.953524      9.147508
  C      -7.474433     -3.981737      8.260459
  C      -1.658639     -4.773638      6.848845
  C      -3.167125     -4.488675      6.855624
  C      -3.867855     -4.930020      8.165934
  C      -3.351928     -6.201032      8.866653
  C      -4.167243     -6.509765     10.095373
  C      -3.985535     -5.779776     11.279697
  C      -4.770605     -6.021065     12.404505
  C      -5.766111     -7.013897     12.392314
  C      -6.603408     -7.277000     13.582803
  C      -7.015590     -8.582406     13.902383
  C      -7.809337     -8.831258     15.021049
  C      -8.212070     -7.779062     15.847471
  C      -7.813409     -6.475408     15.540977
  C      -7.017404     -6.228175     14.422642
  C      -5.943464     -7.748834     11.209509
  C      -5.163627     -7.494425     10.082865
  H       0.168380     -3.445273      2.447503
  H       0.006849     -1.989183      1.437929
  H      -0.432432     -3.572911      0.771224
  H      -1.823585     -2.027689      3.032030
  H      -3.826200     -2.157335      1.527422
  H      -2.776401     -2.675731      0.198515
  H      -1.553773     -0.535316      0.251054
  H      -2.294880     -0.114858      1.807161
  H      -4.808206      0.230525      1.928073
  H      -6.757911      1.233063      0.789450
  H      -5.903222      2.894756     -3.298922
  H      -7.880299      3.829700     -4.456821
  H     -10.179533      3.247963     -3.684350
  H     -10.471671      1.704415     -1.746582
  H      -8.494524      0.743132     -0.611039
  H      -4.680173      0.977424     -2.976749
  H      -2.721691      0.006803     -1.826155
  H      -8.338883     -2.664746      1.989723
  H      -6.899238     -1.766633      1.429514
  H      -8.056731     -1.005284      2.548629
  H      -6.096101     -1.630240      3.812192
  H      -8.342210     -3.640591      4.366316
  H      -8.344233     -1.957186      4.878987
  H      -6.573832     -2.294009      6.471592
  H      -5.952896     -3.679288      5.565562
  H      -8.139679     -5.565113      5.333415
  H      -8.990142     -7.262603      6.889343
  H      -8.396191     -8.851446      8.313374
  H      -9.129684    -10.618229      9.883854
  H     -10.049114    -10.003981     12.121202
  H     -10.261718     -7.599712     12.744333
  H      -9.575308     -5.835348     11.154985
  H      -7.836650     -4.788423     10.221976
  H      -7.031836     -3.062970      8.653108
  H      -1.206747     -4.332489      5.948577
  H      -1.170781     -4.335586      7.733284
  H      -1.439881     -5.851526      6.846451
  H      -3.285245     -3.396670      6.798256
  H      -3.781275     -4.101773      8.888460
  H      -4.945430     -5.036066      7.966863
  H      -2.299121     -6.052691      9.154327
  H      -3.375442     -7.063814      8.184654
  H      -3.206921     -5.013465     11.321369
  H      -4.590047     -5.452404     13.319026
  H      -6.694685     -9.413185     13.271683
  H      -8.110548     -9.854776     15.252849
  H      -8.833312     -7.973346     16.723479
  H      -8.129840     -5.643820     16.173688
  H      -6.730662     -5.203163     14.179659
  H      -6.731016     -8.501314     11.158005
  H      -5.341437     -8.064900      9.167365
  N      -3.749861     -1.951284      4.714176
  H      -2.837475     -1.542752      4.924322
  H      -4.460334     -1.364910      5.153576
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.036731824222
  N      -2.441989     -3.979411      2.719891
  C      -2.358130     -5.166091      1.871953
  C      -3.035911     -6.334334      2.576648
  N      -4.345661     -5.905097      3.122620
  C      -5.377279     -5.727754      2.074097
  C      -6.441615     -4.743183      2.542248
  N      -5.798099     -3.579330      3.145493
  Mo     -3.994189     -3.881894      3.976478
  N      -3.798951     -4.992130      5.608110
  C      -3.993228     -6.433877      5.506178
  C      -4.808108     -6.741478      4.254692
  H      -4.555052     -6.833728      6.370047
  H      -3.027115     -6.980079      5.487423
  H      -5.856823     -6.473806      4.443117
  H      -4.769716     -7.816919      3.999723
  H      -7.050271     -4.466276      1.662759
  H      -7.139848     -5.246548      3.243005
  H      -4.872504     -5.313526      1.191014
  H      -5.824271     -6.698432      1.790152
  H      -1.310715     -5.456427      1.670640
  H      -2.821793     -4.998195      0.877809
  H      -2.418530     -6.648080      3.429797
  H      -3.152804     -7.200665      1.899915
  C      -0.415274     -2.966897      1.640157
  C      -1.841264     -2.757975      2.159315
  C      -2.765064     -2.115615      1.107012
  C      -2.442646     -0.644048      0.798396
  C      -3.607687      0.032924      0.126332
  C      -4.737613      0.393374      0.877518
  C      -5.859341      0.949181      0.270369
  C      -5.899196      1.168698     -1.118762
  C      -7.099204      1.742688     -1.765993
  C      -6.987291      2.605091     -2.871453
  C      -8.121102      3.140755     -3.482078
  C      -9.395240      2.827084     -3.001678
  C      -9.522866      1.972212     -1.903729
  C      -8.388688      1.436582     -1.293940
  C      -4.763947      0.817150     -1.868087
  C      -3.641430      0.259559     -1.255419
  C      -7.497741     -1.959254      2.282801
  C      -6.702820     -2.473781      3.488710
  C      -7.644399     -2.827571      4.663960
  C      -6.860155     -3.206848      5.923196
  C      -7.505592     -4.182925      6.867964
  C      -8.046125     -5.391886      6.400831
  C      -8.526535     -6.359775      7.277419
  C      -8.482529     -6.167932      8.670127
  C      -8.948086     -7.217478      9.601274
  C      -8.835432     -8.579530      9.266949
  C      -9.237013     -9.574338     10.158245
  C      -9.758487     -9.230670     11.408320
  C      -9.879798     -7.882546     11.753499
  C      -9.484465     -6.889519     10.859236
  C      -7.955717     -4.952620      9.139689
  C      -7.485569     -3.982000      8.255798
  C      -1.655175     -4.773893      6.858468
  C      -3.164783     -4.498745      6.843671
  C      -3.883158     -4.946950      8.139821
  C      -3.370479     -6.210659      8.856264
  C      -4.194318     -6.504369     10.083329
  C      -4.038990     -5.739380     11.249487
  C      -4.833105     -5.963535     12.371389
  C      -5.809571     -6.975642     12.376199
  C      -6.655818     -7.218966     13.564467
  C      -7.036882     -8.523014     13.925619
  C      -7.842293     -8.753543     15.040052
  C      -8.288888     -7.683486     15.820325
  C      -7.920361     -6.380987     15.472906
  C      -7.111705     -6.152333     14.359324
  C      -5.959613     -7.746758     11.212300
  C      -5.172827     -7.507160     10.086872
  H       0.210594     -3.451557      2.403957
  H       0.041363     -1.998292      1.390646
  H      -0.395348     -3.585710      0.730288
  H      -1.785806     -2.041978      2.994314
  H      -3.789618     -2.166324      1.507774
  H      -2.757789     -2.698987      0.170384
  H      -1.542108     -0.561420      0.170750
  H      -2.222482     -0.131807      1.751107
  H      -4.732582      0.227987      1.958587
  H      -6.714554      1.237118      0.884796
  H      -5.996557      2.877900     -3.239803
  H      -8.008534      3.814868     -4.333456
  H     -10.282445      3.246186     -3.479421
  H     -10.513358      1.713247     -1.524490
  H      -8.502203      0.749420     -0.453212
  H      -4.770325      0.955988     -2.951042
  H      -2.777195     -0.017248     -1.864892
  H      -8.280110     -2.667258      1.970251
  H      -6.829512     -1.774073      1.429951
  H      -7.994557     -1.012079      2.540352
  H      -6.048022     -1.650378      3.816151
  H      -8.298150     -3.658247      4.353664
  H      -8.312620     -1.974702      4.865364
  H      -6.550340     -2.303379      6.470498
  H      -5.924002     -3.694068      5.575223
  H      -8.088156     -5.584290      5.326060
  H      -8.955865     -7.279095      6.874625
  H      -8.389802     -8.861203      8.311188
  H      -9.126572    -10.624792      9.881602
  H     -10.059608    -10.007463     12.113126
  H     -10.281103     -7.601859     12.728717
  H      -9.597254     -5.840504     11.137397
  H      -7.873820     -4.781236     10.214595
  H      -7.055657     -3.058600      8.651833
  H      -1.191164     -4.320324      5.970517
  H      -1.184124     -4.343270      7.755763
  H      -1.429293     -5.850474      6.846868
  H      -3.289172     -3.407575      6.786079
  H      -3.817528     -4.115551      8.861208
  H      -4.956238     -5.063563      7.922959
  H      -2.319245     -6.059796      9.149155
  H      -3.389625     -7.080904      8.183519
  H      -3.274557     -4.958292     11.278937
  H      -4.673696     -5.366350     13.271620
  H      -6.684832     -9.366482     13.329378
  H      -8.119315     -9.776087     15.304217
  H      -8.919820     -7.863123     16.692559
  H      -8.270473     -5.536147     16.069290
  H      -6.848861     -5.129022     14.084077
  H      -6.733520     -8.514793     11.172982
  H      -5.328869     -8.105707      9.185398
  N      -3.699016     -1.964474      4.679437
  H      -2.784221     -1.566312      4.901224
  H      -4.403109     -1.401582      5.159279
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.037218661597
  N      -2.422284     -3.982284      2.681397
  C      -2.345052     -5.169204      1.833591
  C      -3.013263     -6.338650      2.543452
  N      -4.318056     -5.914522      3.103758
  C      -5.362464     -5.735624      2.068836
  C      -6.425437     -4.763104      2.559867
  N      -5.781314     -3.600279      3.163395
  Mo     -3.961548     -3.890880      3.955571
  N      -3.782737     -4.998682      5.592879
  C      -3.956132     -6.443008      5.484593
  C      -4.768870     -6.757312      4.236027
  H      -4.509225     -6.852164      6.349396
  H      -2.981868     -6.973718      5.460151
  H      -5.819299     -6.498289      4.426165
  H      -4.721289     -7.831313      3.977481
  H      -7.047851     -4.481664      1.691781
  H      -7.109890     -5.275850      3.266920
  H      -4.869025     -5.311045      1.184251
  H      -5.806162     -6.707421      1.783333
  H      -1.298730     -5.457222      1.623553
  H      -2.818100     -5.001195      0.844122
  H      -2.388371     -6.651053      3.391779
  H      -3.136014     -7.204990      1.867827
  C      -0.402504     -2.967823      1.595575
  C      -1.826250     -2.759460      2.117875
  C      -2.755639     -2.119923      1.070004
  C      -2.428349     -0.651905      0.747318
  C      -3.600848      0.032045      0.095564
  C      -4.713302      0.404595      0.866717
  C      -5.841212      0.968593      0.278829
  C      -5.905810      1.183623     -1.110029
  C      -7.112192      1.766459     -1.736603
  C      -7.012512      2.626619     -2.845009
  C      -8.152299      3.171168     -3.436454
  C      -9.420533      2.868899     -2.933405
  C      -9.536015      2.016233     -1.832278
  C      -8.395813      1.471664     -1.241786
  C      -4.788255      0.819026     -1.879657
  C      -3.658994      0.254075     -1.286173
  C      -7.480001     -1.979881      2.301758
  C      -6.687200     -2.494132      3.508284
  C      -7.627950     -2.847448      4.682659
  C      -6.848246     -3.218771      5.948105
  C      -7.497992     -4.193166      6.892252
  C      -8.017540     -5.412157      6.426067
  C      -8.498915     -6.379764      7.302554
  C      -8.478458     -6.177407      8.694827
  C      -8.941324     -7.226092      9.628018
  C      -8.808978     -8.589464      9.305727
  C      -9.203007     -9.582365     10.202484
  C      -9.738418     -9.235939     11.446020
  C      -9.880874     -7.886707     11.778635
  C      -9.491731     -6.895997     10.879422
  C      -7.973447     -4.952312      9.162156
  C      -7.501440     -3.982694      8.278440
  C      -1.655162     -4.777211      6.872879
  C      -3.164892     -4.508773      6.838957
  C      -3.899937     -4.965476      8.121484
  C      -3.384609     -6.219502      8.853357
  C      -4.216139     -6.507647     10.076952
  C      -4.096047     -5.709084     11.224891
  C      -4.898055     -5.925661     12.342345
  C      -5.845889     -6.964706     12.362201
  C      -6.700598     -7.197198     13.546149
  C      -7.042697     -8.500789     13.945719
  C      -7.857285     -8.721445     15.055657
  C      -8.352360     -7.641594     15.792480
  C      -8.023138     -6.339475     15.405985
  C      -7.205241     -6.120648     14.296965
  C      -5.958557     -7.771670     11.218428
  C      -5.165558     -7.537941     10.095838
  H       0.226393     -3.450435      2.357995
  H       0.052400     -1.999236      1.342287
  H      -0.384603     -3.588574      0.686943
  H      -1.771576     -2.043724      2.953388
  H      -3.776718     -2.162670      1.480152
  H      -2.759844     -2.711226      0.138304
  H      -1.540819     -0.578571      0.100206
  H      -2.182939     -0.136436      1.692104
  H      -4.690275      0.241211      1.947758
  H      -6.682114      1.265331      0.908551
  H      -6.026177      2.890559     -3.231135
  H      -8.048862      3.843351     -4.290458
  H     -10.312367      3.294901     -3.396061
  H     -10.521739      1.765877     -1.435376
  H      -8.500237      0.786515     -0.398237
  H      -4.814325      0.953706     -2.962801
  H      -2.808761     -0.031955     -1.910820
  H      -8.261529     -2.686591      1.984431
  H      -6.809878     -1.791015      1.451447
  H      -7.978263     -1.033468      2.559990
  H      -6.031045     -1.671291      3.834887
  H      -8.276392     -3.682930      4.373842
  H      -8.302008     -1.998182      4.879993
  H      -6.545646     -2.311643      6.493513
  H      -5.910684     -3.705351      5.607932
  H      -8.040149     -5.612986      5.352365
  H      -8.910999     -7.306622      6.899186
  H      -8.351897     -8.874352      8.356414
  H      -9.076416    -10.633275      9.934940
  H     -10.034452    -10.010935     12.154947
  H     -10.291912     -7.603170     12.748671
  H      -9.620446     -5.846803     11.149428
  H      -7.906917     -4.772096     10.236613
  H      -7.087948     -3.051826      8.674545
  H      -1.179552     -4.315777      5.995232
  H      -1.198443     -4.351954      7.780090
  H      -1.424254     -5.852750      6.856652
  H      -3.294122     -3.417901      6.782878
  H      -3.858182     -4.131191      8.841429
  H      -4.967625     -5.096473      7.887061
  H      -2.336605     -6.059807      9.153632
  H      -3.391572     -7.096223      8.188739
  H      -3.353751     -4.906648     11.243261
  H      -4.768045     -5.300300     13.228045
  H      -6.652893     -9.350849     13.383071
  H      -8.102966     -9.743435     15.350901
  H      -8.990415     -7.813351     16.661047
  H      -8.411404     -5.487656     15.967706
  H      -6.972148     -5.098753     13.991220
  H      -6.708045     -8.564365     11.192372
  H      -5.291864     -8.164961      9.209294
  N      -3.666075     -1.970323      4.653803
  H      -2.747367     -1.578776      4.872823
  H      -4.359994     -1.434150      5.178130
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.037585640495
  N      -2.389905     -3.993905      2.634716
  C      -2.327073     -5.177767      1.782005
  C      -2.983992     -6.350064      2.496019
  N      -4.279010     -5.930588      3.080981
  C      -5.342754     -5.745778      2.066749
  C      -6.398304     -4.781674      2.586988
  N      -5.746730     -3.623781      3.190906
  Mo     -3.908989     -3.908397      3.934788
  N      -3.735646     -5.020736      5.572771
  C      -3.893066     -6.466697      5.456586
  C      -4.710465     -6.784406      4.213148
  H      -4.435535     -6.884014      6.324332
  H      -2.912575     -6.985117      5.423015
  H      -5.762237     -6.537294      4.411431
  H      -4.653229     -7.855777      3.946542
  H      -7.037215     -4.491322      1.734114
  H      -7.068093     -5.302308      3.302258
  H      -4.865106     -5.311772      1.177975
  H      -5.788040     -6.716982      1.781443
  H      -1.283772     -5.464521      1.555686
  H      -2.815170     -5.004555      0.800743
  H      -2.346603     -6.666825      3.333635
  H      -3.119204     -7.212973      1.818308
  C      -0.385523     -2.975430      1.525417
  C      -1.802035     -2.769204      2.065965
  C      -2.747106     -2.129195      1.033318
  C      -2.421515     -0.662668      0.702000
  C      -3.606840      0.027348      0.080623
  C      -4.698105      0.403507      0.879811
  C      -5.838148      0.972431      0.320725
  C      -5.936090      1.189929     -1.065689
  C      -7.154676      1.779148     -1.661490
  C      -7.077547      2.642971     -2.768799
  C      -8.228685      3.194144     -3.331366
  C      -9.485933      2.895030     -2.799693
  C      -9.578942      2.038682     -1.699297
  C      -8.427407      1.487476     -1.137716
  C      -4.839475      0.822061     -1.863449
  C      -3.698285      0.251517     -1.298888
  C      -7.441204     -1.989088      2.346562
  C      -6.646109     -2.514126      3.546756
  C      -7.583837     -2.867477      4.721931
  C      -6.809134     -3.243308      5.990563
  C      -7.468018     -4.222623      6.923304
  C      -7.972211     -5.442959      6.443357
  C      -8.465757     -6.415597      7.306821
  C      -8.473589     -6.217930      8.699895
  C      -8.951038     -7.271415      9.619564
  C      -8.810385     -8.632687      9.292825
  C      -9.220420     -9.631143     10.175984
  C      -9.779961     -9.292716     11.411116
  C      -9.930515     -7.945532     11.748378
  C      -9.525303     -6.949348     10.862344
  C      -7.982149     -4.992635      9.180725
  C      -7.497932     -4.017430      8.309634
  C      -1.619996     -4.808301      6.878219
  C      -3.127571     -4.534435      6.825646
  C      -3.881535     -4.985531      8.099223
  C      -3.371742     -6.227312      8.855388
  C      -4.214193     -6.494809     10.076365
  C      -4.130509     -5.653414     11.197053
  C      -4.948922     -5.845637     12.306898
  C      -5.876295     -6.902522     12.346657
  C      -6.755064     -7.104802     13.517964
  C      -7.077003     -8.397934     13.965008
  C      -7.918740     -8.590246     15.059809
  C      -8.461565     -7.491895     15.732948
  C      -8.151796     -6.200000     15.299077
  C      -7.306894     -6.009369     14.205210
  C      -5.949467     -7.754032     11.233119
  C      -5.140684     -7.544554     10.117173
  H       0.253535     -3.459777      2.278092
  H       0.066088     -2.006192      1.268456
  H      -0.378714     -3.593691      0.614947
  H      -1.738916     -2.056102      2.903219
  H      -3.761131     -2.168062      1.461225
  H      -2.770016     -2.723280      0.103693
  H      -1.550776     -0.592805      0.032099
  H      -2.149507     -0.148079      1.639832
  H      -4.648754      0.239348      1.959878
  H      -6.662180      1.271205      0.971488
  H      -6.099424      2.904116     -3.177040
  H      -8.142588      3.869108     -4.185060
  H     -10.386647      3.326306     -3.239623
  H     -10.556003      1.790579     -1.280261
  H      -8.514282      0.799714     -0.294283
  H      -4.892407      0.958504     -2.945374
  H      -2.865087     -0.037558     -1.944677
  H      -8.229069     -2.687778      2.027542
  H      -6.774042     -1.798749      1.494269
  H      -7.932648     -1.041003      2.611951
  H      -5.981654     -1.697532      3.873038
  H      -8.234651     -3.701009      4.412267
  H      -8.256668     -2.017483      4.920687
  H      -6.509921     -2.338579      6.541650
  H      -5.872012     -3.730193      5.653380
  H      -7.972856     -5.640221      5.368806
  H      -8.865589     -7.342670      6.891708
  H      -8.335380     -8.912681      8.350739
  H      -9.087399    -10.680232      9.904542
  H     -10.088656    -10.072111     12.109680
  H     -10.359499     -7.667782     12.712384
  H      -9.661130     -5.902062     11.136298
  H      -7.935910     -4.815681     10.256812
  H      -7.097053     -3.085922      8.717119
  H      -1.130490     -4.349676      6.006852
  H      -1.173007     -4.384600      7.790905
  H      -1.392766     -5.884676      6.866433
  H      -3.252594     -3.443014      6.766278
  H      -3.857477     -4.144217      8.811665
  H      -4.944387     -5.124831      7.848610
  H      -2.326425     -6.062396      9.162505
  H      -3.371313     -7.115605      8.206042
  H      -3.406273     -4.834492     11.198876
  H      -4.851124     -5.184611     13.170519
  H      -6.650249     -9.261254     13.451353
  H      -8.148594     -9.604103     15.393196
  H      -9.121234     -7.641451     16.589342
  H      -8.577341     -5.334542     15.810662
  H      -7.089708     -4.996571     13.860020
  H      -6.684188     -8.560399     11.222822
  H      -5.239275     -8.204539      9.251385
  N      -3.604115     -1.989383      4.633352
  H      -2.679037     -1.607081      4.841788
  H      -4.280547     -1.482152      5.207420
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.037876222509
  N      -2.377380     -3.995108      2.600617
  C      -2.330442     -5.178225      1.745505
  C      -2.976902     -6.351251      2.467965
  N      -4.260566     -5.932357      3.078630
  C      -5.343914     -5.746411      2.084479
  C      -6.389798     -4.782776      2.625671
  N      -5.727875     -3.627915      3.224184
  Mo     -3.874915     -3.907460      3.926817
  N      -3.693660     -5.021789      5.566236
  C      -3.841413     -6.469298      5.449540
  C      -4.669081     -6.793940      4.214049
  H      -4.373572     -6.888672      6.323106
  H      -2.857393     -6.980718      5.408406
  H      -5.721702     -6.560344      4.424349
  H      -4.602151     -7.863533      3.942808
  H      -7.043140     -4.487508      1.785433
  H      -7.048150     -5.304717      3.351038
  H      -4.882423     -5.310640      1.187923
  H      -5.793857     -6.717546      1.806049
  H      -1.291014     -5.465559      1.502230
  H      -2.834314     -5.002329      0.772443
  H      -2.325041     -6.671421      3.293292
  H      -3.126141     -7.212182      1.790445
  C      -0.385020     -2.981356      1.462296
  C      -1.793749     -2.772414      2.022379
  C      -2.751204     -2.131538      1.001251
  C      -2.423608     -0.667981      0.660742
  C      -3.613147      0.024856      0.050732
  C      -4.693508      0.407974      0.861184
  C      -5.838460      0.977597      0.313002
  C      -5.950818      1.190809     -1.072810
  C      -7.174161      1.781740     -1.656992
  C      -7.106005      2.643401     -2.766376
  C      -8.261386      3.196338     -3.318043
  C      -9.513635      2.901083     -2.773035
  C      -9.597591      2.046859     -1.670477
  C      -8.441880      1.493943     -1.119668
  C      -4.864383      0.817511     -1.881671
  C      -3.719222      0.244669     -1.328213
  C      -7.421617     -1.981241      2.397843
  C      -6.618667     -2.514240      3.590105
  C      -7.551323     -2.864958      4.769530
  C      -6.776912     -3.240024      6.039890
  C      -7.437850     -4.219370      6.970512
  C      -7.926762     -5.445668      6.490436
  C      -8.424902     -6.416741      7.352304
  C      -8.451464     -6.212066      8.743857
  C      -8.937900     -7.262548      9.661598
  C      -8.789967     -8.624289      9.341706
  C      -9.213061     -9.620506     10.220862
  C      -9.794360     -9.279169     11.444857
  C      -9.952820     -7.931294     11.774917
  C      -9.532637     -6.937244     10.893524
  C      -7.973042     -4.982006      9.224949
  C      -7.484309     -4.007977      8.355147
  C      -1.591064     -4.814825      6.896319
  C      -3.096806     -4.535829      6.824117
  C      -3.871040     -4.984888      8.088424
  C      -3.367441     -6.222201      8.855167
  C      -4.224431     -6.492214     10.065850
  C      -4.182577     -5.630900     11.173654
  C      -5.014460     -5.827065     12.272336
  C      -5.913370     -6.907994     12.314097
  C      -6.808574     -7.112305     13.472637
  C      -7.100961     -8.404458     13.941834
  C      -7.956984     -8.597574     15.025241
  C      -8.543759     -7.501475     15.663807
  C      -8.264016     -6.210828     15.207107
  C      -7.404987     -6.019116     14.124746
  C      -5.943598     -7.780032     11.214991
  C      -5.121686     -7.566566     10.109233
  H       0.262874     -3.468376      2.205569
  H       0.066180     -2.013300      1.200610
  H      -0.391814     -3.597977      0.550820
  H      -1.717364     -2.058831      2.858102
  H      -3.759469     -2.164295      1.443454
  H      -2.790580     -2.728764      0.074346
  H      -1.560634     -0.604842     -0.019621
  H      -2.139668     -0.150907      1.593433
  H      -4.631327      0.249925      1.941560
  H      -6.654588      1.280952      0.971601
  H      -6.131311      2.900856     -3.184918
  H      -8.182487      3.869615     -4.173721
  H     -10.417737      3.333888     -3.204367
  H     -10.570936      1.801801     -1.241205
  H      -8.521160      0.807818     -0.274173
  H      -4.929555      0.951266     -2.963247
  H      -2.894545     -0.050235     -1.982186
  H      -8.217958     -2.673239      2.085561
  H      -6.762197     -1.794988      1.538553
  H      -7.903811     -1.030071      2.668609
  H      -5.945637     -1.702883      3.912180
  H      -8.206713     -3.696389      4.463877
  H      -8.220756     -2.012144      4.967965
  H      -6.480367     -2.334664      6.590927
  H      -5.840083     -3.727728      5.704761
  H      -7.911320     -5.648841      5.417118
  H      -8.812782     -7.348783      6.936958
  H      -8.300646     -8.906882      8.407700
  H      -9.074518    -10.670183      9.954503
  H     -10.115627    -10.056910     12.139512
  H     -10.401215     -7.651027     12.729206
  H      -9.675455     -5.889294     11.161582
  H      -7.942330     -4.799124     10.300621
  H      -7.095223     -3.071743      8.763186
  H      -1.088579     -4.361198      6.029843
  H      -1.154324     -4.388778      7.812682
  H      -1.367166     -5.891821      6.892910
  H      -3.217216     -3.443910      6.762966
  H      -3.862780     -4.142009      8.799014
  H      -4.928802     -5.129646      7.820409
  H      -2.326883     -6.052286      9.175441
  H      -3.354297     -7.112329      8.208280
  H      -3.480778     -4.792781     11.174363
  H      -4.950566     -5.149798     13.126374
  H      -6.638587     -9.265214     13.455551
  H      -8.163811     -9.610198     15.376799
  H      -9.214821     -7.651896     16.511109
  H      -8.724172     -5.347519     15.691631
  H      -7.210922     -5.008515     13.760011
  H      -6.655249     -8.606685     11.207531
  H      -5.187917     -8.242821      9.253077
  N      -3.554619     -1.989053      4.619772
  H      -2.622270     -1.614525      4.809764
  H      -4.209169     -1.505161      5.238119
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038138483983
  N      -2.398696     -3.984349      2.578960
  C      -2.368492     -5.164159      1.717943
  C      -2.997926     -6.341856      2.449251
  N      -4.267245     -5.927743      3.093762
  C      -5.374753     -5.743711      2.125121
  C      -6.410619     -4.781425      2.689960
  N      -5.738337     -3.628738      3.280706
  Mo     -3.868298     -3.898712      3.937255
  N      -3.655059     -5.019441      5.571936
  C      -3.794304     -6.467850      5.455226
  C      -4.641838     -6.799960      4.233135
  H      -4.309410     -6.890106      6.337571
  H      -2.807836     -6.973216      5.399352
  H      -5.694466     -6.586355      4.464480
  H      -4.561899     -7.866883      3.955204
  H      -7.081752     -4.482897      1.864880
  H      -7.054465     -5.305714      3.427157
  H      -4.935250     -5.306283      1.218280
  H      -5.828896     -6.715505      1.856309
  H      -1.333990     -5.448908      1.451658
  H      -2.893076     -4.984723      0.756300
  H      -2.325856     -6.666577      3.256438
  H      -3.162243     -7.199179      1.770519
  C      -0.416173     -2.975924      1.415762
  C      -1.817778     -2.763270      1.994250
  C      -2.781926     -2.116352      0.982071
  C      -2.443529     -0.656964      0.636364
  C      -3.623226      0.040166      0.012247
  C      -4.707297      0.436387      0.811082
  C      -5.843995      1.009352      0.249300
  C      -5.942177      1.214266     -1.138759
  C      -7.156675      1.809144     -1.737680
  C      -7.072628      2.663376     -2.851521
  C      -8.219361      3.219682     -3.417265
  C      -9.478094      2.935140     -2.882122
  C      -9.577690      2.088396     -1.775365
  C      -8.430711      1.532117     -1.210307
  C      -4.851213      0.829445     -1.935667
  C      -3.715463      0.251959     -1.368726
  C      -7.436407     -1.969410      2.485756
  C      -6.619575     -2.514290      3.664489
  C      -7.544464     -2.869358      4.848705
  C      -6.766856     -3.248511      6.116838
  C      -7.427208     -4.236195      7.038788
  C      -7.897648     -5.465860      6.550178
  C      -8.404804     -6.440000      7.402611
  C      -8.455857     -6.236292      8.793090
  C      -8.959429     -7.288467      9.699916
  C      -8.813061     -8.649096      9.375437
  C      -9.257319     -9.647392     10.241345
  C      -9.858860     -9.309119     11.456160
  C     -10.015452     -7.962455     11.790799
  C      -9.573324     -6.965891     10.922823
  C      -7.991709     -5.004475      9.283520
  C      -7.494922     -4.026392      8.422577
  C      -1.552490     -4.819104      6.905083
  C      -3.056429     -4.530981      6.827103
  C      -3.839143     -4.970607      8.093163
  C      -3.338892     -6.205463      8.864841
  C      -4.201806     -6.479684     10.070744
  C      -4.186352     -5.610992     11.173560
  C      -5.021577     -5.818654     12.267610
  C      -5.899757     -6.916355     12.307689
  C      -6.804511     -7.131758     13.456985
  C      -7.082545     -8.426514     13.926929
  C      -7.949446     -8.628583     14.999714
  C      -8.560409     -7.539476     15.626474
  C      -8.294319     -6.246325     15.169430
  C      -7.425030     -6.045487     14.097447
  C      -5.904387     -7.793847     11.213512
  C      -5.076404     -7.571958     10.114070
  H       0.237945     -3.469644      2.149127
  H       0.037171     -2.009048      1.154179
  H      -0.436235     -3.587206      0.501037
  H      -1.725505     -2.050186      2.828785
  H      -3.786682     -2.139854      1.433151
  H      -2.835101     -2.714372      0.056562
  H      -1.574925     -0.604804     -0.037467
  H      -2.165563     -0.136370      1.568706
  H      -4.653935      0.287908      1.893268
  H      -6.664353      1.322288      0.898009
  H      -6.092294      2.911643     -3.262203
  H      -8.128669      3.887081     -4.276331
  H     -10.375508      3.370714     -3.324441
  H     -10.556549      1.851877     -1.353996
  H      -8.521205      0.851600     -0.361483
  H      -4.906254      0.958341     -3.018365
  H      -2.887147     -0.053321     -2.013200
  H      -8.241844     -2.655597      2.183686
  H      -6.790094     -1.785366      1.616083
  H      -7.908680     -1.016538      2.766816
  H      -5.938624     -1.708903      3.984383
  H      -8.204783     -3.697342      4.544980
  H      -8.210318     -2.014620      5.051382
  H      -6.476028     -2.344980      6.673339
  H      -5.828001     -3.730867      5.780644
  H      -7.861973     -5.668598      5.477253
  H      -8.779300     -7.374568      6.980944
  H      -8.310438     -8.929213      8.447881
  H      -9.120013    -10.696424      9.971763
  H     -10.198006    -10.088795     12.139985
  H     -10.480293     -7.684819     12.738168
  H      -9.714485     -5.918441     11.193795
  H      -7.983085     -4.821802     10.359505
  H      -7.119829     -3.087655      8.837740
  H      -1.045786     -4.376701      6.035374
  H      -1.115492     -4.385105      7.817473
  H      -1.334414     -5.897031      6.914821
  H      -3.168056     -3.438490      6.762888
  H      -3.835543     -4.125380      8.800474
  H      -4.894720     -5.116611      7.818205
  H      -2.299910     -6.033964      9.189428
  H      -3.321398     -7.095979      8.218882
  H      -3.501472     -4.759129     11.175457
  H      -4.978166     -5.136569     13.119018
  H      -6.600958     -9.281370     13.449198
  H      -8.146590     -9.642921     15.351757
  H      -9.240226     -7.697350     16.465380
  H      -8.773341     -5.388559     15.645451
  H      -7.241898     -5.033985     13.729714
  H      -6.599987     -8.633700     11.206137
  H      -5.122885     -8.254287      9.261464
  N      -3.531568     -1.982688      4.626416
  H      -2.591084     -1.613451      4.786141
  H      -4.152523     -1.530750      5.301815
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038401429538
  N      -2.398895     -3.982422      2.563282
  C      -2.384070     -5.160525      1.699189
  C      -3.001831     -6.339534      2.439583
  N      -4.259684     -5.924323      3.106518
  C      -5.381714     -5.739226      2.155065
  C      -6.407933     -4.774785      2.735297
  N      -5.725492     -3.624493      3.318907
  Mo     -3.845888     -3.893407      3.944526
  N      -3.602925     -5.016562      5.572663
  C      -3.747516     -6.464335      5.460185
  C      -4.614527     -6.797574      4.250800
  H      -4.251450     -6.884414      6.349452
  H      -2.764047     -6.973839      5.391574
  H      -5.664303     -6.589461      4.499591
  H      -4.534091     -7.864189      3.971795
  H      -7.090905     -4.474479      1.920580
  H      -7.042305     -5.299594      3.480219
  H      -4.956635     -5.302827      1.240901
  H      -5.841849     -6.710005      1.893202
  H      -1.354893     -5.445568      1.413761
  H      -2.925389     -4.979803      0.747173
  H      -2.315341     -6.666947      3.233234
  H      -3.177869     -7.195284      1.761896
  C      -0.429533     -2.978947      1.372058
  C      -1.822638     -2.763335      1.971833
  C      -2.798924     -2.112728      0.973318
  C      -2.459366     -0.655620      0.620691
  C      -3.639667      0.039003     -0.005285
  C      -4.720863      0.443160      0.793512
  C      -5.858154      1.013950      0.230487
  C      -5.959590      1.208185     -1.159026
  C      -7.174688      1.801016     -1.759417
  C      -7.092070      2.645291     -2.881034
  C      -8.239337      3.199161     -3.448151
  C      -9.497028      2.922061     -2.906640
  C      -9.595192      2.085483     -1.792039
  C      -8.447705      1.531608     -1.225536
  C      -4.871554      0.815271     -1.955917
  C      -3.735291      0.240153     -1.387684
  C      -7.419444     -1.950711      2.548233
  C      -6.596598     -2.508656      3.717329
  C      -7.516361     -2.867752      4.905010
  C      -6.733078     -3.251870      6.168288
  C      -7.393152     -4.242112      7.089253
  C      -7.862485     -5.471424      6.599352
  C      -8.383671     -6.440976      7.449098
  C      -8.450730     -6.232541      8.838287
  C      -8.980005     -7.276527      9.741645
  C      -8.846909     -8.640457      9.423893
  C      -9.321694     -9.629647     10.284063
  C      -9.939792     -9.278968     11.486962
  C     -10.081890     -7.929448     11.815576
  C      -9.610254     -6.941713     10.952926
  C      -7.983932     -5.002222      9.330473
  C      -7.472554     -4.028955      8.472148
  C      -1.497177     -4.820788      6.902166
  C      -2.999828     -4.524188      6.823557
  C      -3.785601     -4.950635      8.093429
  C      -3.286335     -6.178202      8.876403
  C      -4.167571     -6.462515     10.066354
  C      -4.191448     -5.592056     11.167333
  C      -5.044827     -5.814173     12.244396
  C      -5.904506     -6.926887     12.268133
  C      -6.829906     -7.156043     13.398603
  C      -7.103687     -8.455137     13.858880
  C      -7.991331     -8.669854     14.912110
  C      -8.627195     -7.589495     15.528908
  C      -8.364949     -6.291896     15.082080
  C      -7.475112     -6.078414     14.029649
  C      -5.870713     -7.805416     11.174776
  C      -5.022515     -7.570926     10.093398
  H       0.232686     -3.477848      2.094690
  H       0.023877     -2.012775      1.108379
  H      -0.464696     -3.586426      0.455261
  H      -1.713378     -2.050026      2.804054
  H      -3.797255     -2.131181      1.438878
  H      -2.868031     -2.711218      0.049143
  H      -1.591754     -0.608987     -0.054753
  H      -2.180132     -0.131154      1.550614
  H      -4.663816      0.304286      1.876730
  H      -6.675971      1.334481      0.878658
  H      -6.112330      2.887832     -3.296577
  H      -8.149955      3.858737     -4.313408
  H     -10.394865      3.355650     -3.350124
  H     -10.573381      1.855121     -1.365681
  H      -8.536939      0.858909     -0.370363
  H      -4.929263      0.936535     -3.039352
  H      -2.909161     -0.071632     -2.031897
  H      -8.231976     -2.631002      2.251177
  H      -6.779995     -1.768682      1.672980
  H      -7.882518     -0.996038      2.837907
  H      -5.909762     -1.709477      4.039493
  H      -8.180417     -3.692924      4.602055
  H      -8.179187     -2.011999      5.113518
  H      -6.443801     -2.349491      6.727529
  H      -5.793126     -3.730571      5.829668
  H      -7.819297     -5.675923      5.527010
  H      -8.759971     -7.374155      7.026157
  H      -8.332090     -8.930265      8.506197
  H      -9.194668    -10.681420     10.020060
  H     -10.302046    -10.051645     12.166882
  H     -10.558671     -7.642479     12.754165
  H      -9.741362     -5.891562     11.218116
  H      -7.988527     -4.816193     10.405786
  H      -7.099290     -3.090137      8.888755
  H      -0.990357     -4.388338      6.027493
  H      -1.056668     -4.379657      7.809548
  H      -1.284323     -5.899517      6.921760
  H      -3.102821     -3.431454      6.755063
  H      -3.787904     -4.098394      8.792197
  H      -4.838992     -5.102469      7.813488
  H      -2.254268     -5.996964      9.217436
  H      -3.250959     -7.069033      8.232084
  H      -3.523528     -4.726915     11.181883
  H      -5.030882     -5.130543     13.095657
  H      -6.602693     -9.303383     13.389311
  H      -8.185464     -9.687409     15.256567
  H      -9.323194     -7.757584     16.352483
  H      -8.862914     -5.440892     15.550788
  H      -7.295076     -5.063984     13.668550
  H      -6.551414     -8.657490     11.152642
  H      -5.038114     -8.255600      9.241418
  N      -3.492261     -1.978605      4.627943
  H      -2.546300     -1.611713      4.759737
  H      -4.084050     -1.544172      5.340610
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.036534572814
  N      -2.380230     -3.983591      2.532928
  C      -2.382815     -5.160127      1.665335
  C      -2.981671     -6.342003      2.418457
  N      -4.225579     -5.930699      3.116766
  C      -5.371478     -5.749206      2.190328
  C      -6.388283     -4.786371      2.793289
  N      -5.696049     -3.636632      3.366098
  Mo     -3.798821     -3.895454      3.946525
  N      -3.518971     -5.019500      5.568689
  C      -3.657831     -6.467453      5.461080
  C      -4.548712     -6.808042      4.268458
  H      -4.142589     -6.888297      6.361382
  H      -2.673034     -6.972786      5.375530
  H      -5.596332     -6.612344      4.539580
  H      -4.461996     -7.873476      3.986909
  H      -7.090222     -4.485428      1.993169
  H      -7.006751     -5.313374      3.551254
  H      -4.968427     -5.312775      1.265143
  H      -5.835708     -6.721019      1.939593
  H      -1.358385     -5.442350      1.355475
  H      -2.946999     -4.979056      0.724949
  H      -2.274939     -6.670136      3.195373
  H      -3.172113     -7.196630      1.742471
  C      -0.431806     -2.982209      1.300369
  C      -1.813190     -2.765178      1.929666
  C      -2.809010     -2.111842      0.950188
  C      -2.466323     -0.657763      0.586911
  C      -3.656620      0.037005     -0.032914
  C      -4.732152      0.451992      0.780613
  C      -5.879084      1.024649      0.224344
  C      -5.995561      1.209773     -1.173438
  C      -7.221029      1.805379     -1.766353
  C      -7.142843      2.639790     -2.902161
  C      -8.300309      3.196987     -3.461126
  C      -9.563870      2.933600     -2.896740
  C      -9.657680      2.107052     -1.767855
  C      -8.499799      1.549445     -1.209839
  C      -4.913261      0.805252     -1.985526
  C      -3.767531      0.228339     -1.423684
  C      -7.393825     -1.950469      2.629369
  C      -6.558215     -2.520880      3.784448
  C      -7.467552     -2.884995      4.978329
  C      -6.677535     -3.274007      6.235545
  C      -7.338113     -4.268261      7.153147
  C      -7.804241     -5.495679      6.661506
  C      -8.350034     -6.455478      7.507886
  C      -8.445637     -6.238676      8.896035
  C      -9.021139     -7.262060      9.796361
  C      -8.915716     -8.630437      9.493278
  C      -9.444025     -9.598740     10.346742
  C     -10.089610     -9.222282     11.527924
  C     -10.204222     -7.868246     11.841991
  C      -9.678407     -6.901316     10.986334
  C      -7.972340     -5.015202      9.390101
  C      -7.435699     -4.051952      8.534718
  C      -1.414248     -4.824046      6.904063
  C      -2.915893     -4.519249      6.816236
  C      -3.712245     -4.930566      8.087343
  C      -3.213166     -6.148795      8.887524
  C      -4.121663     -6.441064     10.057385
  C      -4.204732     -5.553893     11.157953
  C      -5.086179     -5.787199     12.213700
  C      -5.916112     -6.927430     12.215021
  C      -6.874352     -7.168196     13.319789
  C      -7.123401     -8.474131     13.781456
  C      -8.042123     -8.699166     14.810045
  C      -8.734286     -7.622752     15.399685
  C      -8.497098     -6.318269     14.951121
  C      -7.576158     -6.094437     13.923716
  C      -5.822122     -7.823033     11.122242
  C      -4.945207     -7.578278     10.063121
  H       0.242943     -3.486051      2.008608
  H       0.020980     -2.016320      1.032008
  H      -0.487397     -3.585354      0.381347
  H      -1.682909     -2.051642      2.759356
  H      -3.798839     -2.123766      1.438319
  H      -2.902824     -2.712312      0.026460
  H      -1.601491     -0.618126     -0.100768
  H      -2.175425     -0.129635      1.516840
  H      -4.662568      0.321207      1.870270
  H      -6.692546      1.354256      0.883654
  H      -6.158207      2.871794     -3.334960
  H      -8.214450      3.848750     -4.337560
  H     -10.469793      3.370107     -3.333593
  H     -10.640708      1.887566     -1.323683
  H      -8.585631      0.884903     -0.342934
  H      -4.983281      0.919679     -3.075352
  H      -2.945886     -0.092447     -2.079184
  H      -8.213429     -2.626053      2.339164
  H      -6.765895     -1.767016      1.745946
  H      -7.848717     -0.995426      2.930919
  H      -5.864182     -1.727299      4.106102
  H      -8.135950     -3.707649      4.678424
  H      -8.126950     -2.028900      5.193966
  H      -6.390887     -2.373475      6.798880
  H      -5.737242     -3.745616      5.892768
  H      -7.745638     -5.702876      5.590304
  H      -8.727630     -7.384781      7.083152
  H      -8.384510     -8.940721      8.591361
  H      -9.339090    -10.654491     10.093984
  H     -10.494811     -9.978793     12.202143
  H     -10.702537     -7.561112     12.763483
  H      -9.790134     -5.846755     11.238579
  H      -7.998611     -4.823964     10.465305
  H      -7.063490     -3.115552      8.953330
  H      -0.902739     -4.405733      6.025099
  H      -0.974389     -4.372511      7.806887
  H      -1.206114     -5.903061      6.939644
  H      -3.011857     -3.426443      6.739045
  H      -3.726790     -4.069814      8.778420
  H      -4.763487     -5.089875      7.796070
  H      -2.188799     -5.954208      9.252377
  H      -3.151675     -7.042962      8.244650
  H      -3.562122     -4.665424     11.190000
  H      -5.118444     -5.089523     13.065906
  H      -6.577624     -9.319222     13.333647
  H      -8.216864     -9.721864     15.156201
  H      -9.454953     -7.799256     16.203649
  H      -9.039006     -5.470429     15.398871
  H      -7.415697     -5.075772     13.559332
  H      -6.478113     -8.698327     11.082446
  H      -4.914044     -8.277979      9.210892
  N      -3.428872     -1.980168      4.621416
  H      -2.477113     -1.614074      4.716918
  H      -3.989920     -1.570080      5.378174
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.037870723817
  N      -2.397161     -3.960381      2.531054
  C      -2.400589     -5.134187      1.660134
  C      -2.984148     -6.321926      2.417964
  N      -4.224360     -5.920196      3.129988
  C      -5.380919     -5.743214      2.215271
  C      -6.400417     -4.791026      2.834352
  N      -5.711728     -3.638511      3.405073
  Mo     -3.801500     -3.885400      3.960078
  N      -3.489003     -5.007885      5.571677
  C      -3.623329     -6.456356      5.465857
  C      -4.531849     -6.798044      4.286215
  H      -4.090921     -6.882757      6.374222
  H      -2.636938     -6.957765      5.361822
  H      -5.576505     -6.604062      4.572826
  H      -4.445979     -7.863368      4.004410
  H      -7.114416     -4.491490      2.042469
  H      -7.005970     -5.328342      3.597208
  H      -4.990429     -5.300329      1.286318
  H      -5.840791     -6.717467      1.966315
  H      -1.377119     -5.409180      1.339068
  H      -2.975816     -4.954857      0.725428
  H      -2.267321     -6.646521      3.187663
  H      -3.175650     -7.176444      1.742687
  C      -0.452516     -2.945343      1.307796
  C      -1.835750     -2.736998      1.934866
  C      -2.833716     -2.082497      0.959475
  C      -2.503630     -0.624544      0.607686
  C      -3.682182      0.061269     -0.033319
  C      -4.775776      0.454419      0.748862
  C      -5.910359      1.016961      0.169236
  C      -5.994957      1.217047     -1.220157
  C      -7.204641      1.805382     -1.838154
  C      -7.117100      2.658850     -2.949105
  C      -8.258494      3.207544     -3.534532
  C      -9.515113      2.915960     -3.022770
  C      -9.618367      2.070739     -1.918551
  C      -8.476811      1.522225     -1.333345
  C      -4.894359      0.834902     -2.000403
  C      -3.762141      0.264907     -1.416459
  C      -7.424234     -1.962299      2.696527
  C      -6.578725     -2.533681      3.841716
  C      -7.475518     -2.914142      5.039382
  C      -6.672490     -3.303018      6.286019
  C      -7.324263     -4.302288      7.205697
  C      -7.791244     -5.530583      6.718152
  C      -8.351119     -6.481301      7.567065
  C      -8.465297     -6.251692      8.955111
  C      -9.075120     -7.251434      9.860896
  C      -8.996387     -8.625701      9.580435
  C      -9.561197     -9.567836     10.439642
  C     -10.217658     -9.159419     11.604230
  C     -10.305380     -7.799796     11.896345
  C      -9.744464     -6.859202     11.034483
  C      -7.981354     -5.032806      9.444348
  C      -7.427593     -4.081179      8.586431
  C      -1.372690     -4.819292      6.875232
  C      -2.870332     -4.507564      6.807811
  C      -3.649748     -4.918307      8.083713
  C      -3.157993     -6.147099      8.867639
  C      -4.071986     -6.448997     10.030175
  C      -4.147120     -5.593140     11.143711
  C      -5.035187     -5.837317     12.192444
  C      -5.881634     -6.955320     12.172503
  C      -6.846772     -7.207082     13.268899
  C      -7.129272     -8.512042     13.694663
  C      -8.053516     -8.748530     14.716043
  C      -8.717772     -7.684186     15.334974
  C      -8.447060     -6.380154     14.922700
  C      -7.521263     -6.145395     13.901946
  C      -5.794831     -7.820454     11.065688
  C      -4.910002     -7.566337     10.015181
  H       0.222371     -3.451497      2.014086
  H      -0.003604     -1.976229      1.047078
  H      -0.504268     -3.542998      0.385607
  H      -1.709071     -2.026986      2.767870
  H      -3.822903     -2.105262      1.443706
  H      -2.919734     -2.675564      0.032872
  H      -1.631173     -0.571858     -0.059945
  H      -2.236621     -0.100913      1.539941
  H      -4.730630      0.312692      1.831402
  H      -6.738411      1.329907      0.804647
  H      -6.138712      2.913054     -3.341097
  H      -8.165393      3.874290     -4.390772
  H     -10.408072      3.344828     -3.481191
  H     -10.595644      1.828934     -1.515844
  H      -8.569913      0.843060     -0.486493
  H      -4.938726      0.959922     -3.083456
  H      -2.925846     -0.038158     -2.047675
  H      -8.239124     -2.642438      2.405705
  H      -6.802911     -1.769006      1.811155
  H      -7.883664     -1.013055      3.008348
  H      -5.890328     -1.738076      4.168796
  H      -8.137371     -3.742488      4.738959
  H      -8.141736     -2.067018      5.266705
  H      -6.390843     -2.402727      6.853139
  H      -5.731592     -3.759022      5.935104
  H      -7.728284     -5.742411      5.647979
  H      -8.730983     -7.409245      7.143352
  H      -8.460039     -8.961778      8.691270
  H      -9.477296    -10.628300     10.204096
  H     -10.649848     -9.895631     12.283570
  H     -10.807883     -7.467863     12.806415
  H      -9.836829     -5.799777     11.268944
  H      -8.015897     -4.834669     10.518993
  H      -7.051104     -3.146622      9.002547
  H      -0.873891     -4.402557      5.990804
  H      -0.919907     -4.369786      7.769636
  H      -1.168509     -5.899093      6.908170
  H      -2.961230     -3.414764      6.730966
  H      -3.647876     -4.062354      8.775684
  H      -4.703252     -5.067221      7.805141
  H      -2.132630     -5.964999      9.233943
  H      -3.103855     -7.031529      8.214012
  H      -3.493376     -4.720974     11.192425
  H      -5.059283     -5.164994     13.055149
  H      -6.605603     -9.348703     13.224627
  H      -8.254092     -9.770854     15.033687
  H      -9.442114     -7.869535     16.133690
  H      -8.965990     -5.541691     15.393888
  H      -7.334728     -5.126747     13.566586
  H      -6.460829     -8.681090     11.007638
  H      -4.882857     -8.243398      9.152861
  N      -3.435284     -1.967415      4.634148
  H      -2.485828     -1.594592      4.713174
  H      -3.988446     -1.566581      5.400564
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.030063670774
  N      -2.431847     -3.922673      2.575003
  C      -2.436452     -5.103034      1.715519
  C      -3.040876     -6.279404      2.466542
  N      -4.281642     -5.860857      3.155951
  C      -5.420154     -5.674890      2.229109
  C      -6.431187     -4.713056      2.831663
  N      -5.740844     -3.566021      3.412468
  Mo     -3.848644     -3.826889      3.986163
  N      -3.562536     -4.954443      5.603188
  C      -3.717212     -6.399100      5.492663
  C      -4.613856     -6.730746      4.305483
  H      -4.199993     -6.815934      6.392746
  H      -2.740893     -6.913662      5.399053
  H      -5.656011     -6.520070      4.576227
  H      -4.539781     -7.797339      4.025229
  H      -7.127093     -4.408663      2.033483
  H      -7.050236     -5.244047      3.581489
  H      -5.012723     -5.239609      1.309336
  H      -5.887467     -6.645009      1.975512
  H      -1.415623     -5.388434      1.411199
  H      -2.995558     -4.925121      0.776058
  H      -2.342033     -6.606770      3.246173
  H      -3.233274     -7.135214      1.793995
  C      -0.472430     -2.942897      1.356970
  C      -1.857895     -2.711830      1.968302
  C      -2.843797     -2.073888      0.973170
  C      -2.498323     -0.625102      0.574383
  C      -3.661206      0.041169     -0.089746
  C      -4.743086      0.492270      0.678502
  C      -5.856813      1.049530      0.080065
  C      -5.936881      1.172369     -1.317114
  C      -7.127200      1.752768     -1.953405
  C      -7.001151      2.515737     -3.143749
  C      -8.126762      3.059396     -3.742496
  C      -9.408421      2.859752     -3.157190
  C      -9.549704      2.105748     -1.972768
  C      -8.422589      1.557202     -1.379775
  C      -4.851876      0.722435     -2.085667
  C      -3.736087      0.171068     -1.479627
  C      -7.431191     -1.869249      2.684433
  C      -6.607677     -2.455856      3.842425
  C      -7.526716     -2.832664      5.029654
  C      -6.740160     -3.225900      6.291419
  C      -7.399530     -4.220130      7.212432
  C      -7.869569     -5.451779      6.727527
  C      -8.412367     -6.410649      7.575995
  C      -8.498741     -6.191363      8.959466
  C      -9.063266     -7.217992      9.862977
  C      -8.971992     -8.588511      9.553789
  C      -9.483609     -9.560301     10.414994
  C     -10.094485     -9.186506     11.612771
  C     -10.193602     -7.830603     11.934851
  C      -9.690790     -6.859866     11.067722
  C      -8.020229     -4.963049      9.447486
  C      -7.490573     -3.999337      8.590964
  C      -1.446975     -4.792457      6.918478
  C      -2.943421     -4.467569      6.847906
  C      -3.724429     -4.887108      8.120430
  C      -3.236006     -6.128779      8.876807
  C      -4.124857     -6.454337     10.045566
  C      -4.156381     -5.646963     11.161180
  C      -5.007735     -5.932679     12.219897
  C      -5.860469     -7.044619     12.205786
  C      -6.784141     -7.348339     13.310044
  C      -7.065062     -8.661543     13.692323
  C      -7.943945     -8.949810     14.723839
  C      -8.563348     -7.930646     15.396969
  C      -8.294868     -6.618501     15.028158
  C      -7.415293     -6.331840     13.996072
  C      -5.820498     -7.854538     11.096704
  C      -4.971785     -7.561160     10.037363
  H       0.191656     -3.442266      2.078089
  H      -0.015216     -1.980252      1.083556
  H      -0.520197     -3.557553      0.443309
  H      -1.733760     -1.986933      2.789743
  H      -3.834771     -2.076522      1.457264
  H      -2.930402     -2.695051      0.062971
  H      -1.625497     -0.601003     -0.093729
  H      -2.227233     -0.065198      1.485072
  H      -4.703203      0.406076      1.765610
  H      -6.673456      1.414152      0.704539
  H      -6.002209      2.699878     -3.592733
  H      -8.004067      3.653454     -4.663501
  H     -10.289757      3.287818     -3.623034
  H     -10.547068      1.937051     -1.511535
  H      -8.545757      0.950216     -0.467823
  H      -4.893655      0.787749     -3.173526
  H      -2.909441     -0.180073     -2.099838
  H      -8.249170     -2.540152      2.374866
  H      -6.790687     -1.673885      1.809910
  H      -7.888311     -0.917907      2.994187
  H      -5.915837     -1.667111      4.182295
  H      -8.190136     -3.656710      4.718714
  H      -8.192577     -1.980642      5.249600
  H      -6.458757     -2.326217      6.860351
  H      -5.793490     -3.688049      5.950871
  H      -7.815018     -5.664146      5.658799
  H      -8.787562     -7.346529      7.153754
  H      -8.464962     -8.898617      8.640421
  H      -9.389164    -10.618255     10.156745
  H     -10.480187     -9.946612     12.296089
  H     -10.654164     -7.526614     12.875048
  H      -9.789578     -5.803971     11.327361
  H      -8.032065     -4.773083     10.518275
  H      -7.111061     -3.062476      9.005861
  H      -0.936369     -4.372115      6.037217
  H      -0.993559     -4.353546      7.821879
  H      -1.254757     -5.875146      6.943363
  H      -3.022925     -3.373511      6.779392
  H      -3.710197     -4.042147      8.821985
  H      -4.779179     -5.026868      7.848228
  H      -2.207287     -5.958882      9.227077
  H      -3.197463     -6.998606      8.212161
  H      -3.494342     -4.785039     11.205020
  H      -4.995597     -5.303058     13.084228
  H      -6.574907     -9.463256     13.179394
  H      -8.141864     -9.978735     15.008298
  H      -9.250076     -8.156013     16.205436
  H      -8.779040     -5.815447     15.542875
  H      -7.231319     -5.305872     13.694417
  H      -6.490777     -8.709180     11.044554
  H      -4.978444     -8.199579      9.173587
  N      -3.472361     -1.909316      4.657985
  H      -2.518404     -1.547254      4.748004
  H      -4.020160     -1.495361      5.398417
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.033397534829
  N      -2.463278     -3.974068      2.559680
  C      -2.445050     -5.154543      1.702843
  C      -3.046656     -6.335841      2.449571
  N      -4.299015     -5.927535      3.120474
  C      -5.423998     -5.756143      2.178267
  C      -6.451899     -4.801704      2.758630
  N      -5.780445     -3.645062      3.342882
  Mo     -3.898698     -3.888966      3.947582
  N      -3.618716     -5.002504      5.573580
  C      -3.757583     -6.452829      5.465588
  C      -4.636304     -6.796791      4.268545
  H      -4.248777     -6.873759      6.357413
  H      -2.775388     -6.958693      5.385784
  H      -5.681715     -6.593610      4.525248
  H      -4.550766     -7.864553      3.994596
  H      -7.135535     -4.509213      1.949872
  H      -7.077698     -5.335529      3.499385
  H      -5.008525     -5.319741      1.264215
  H      -5.878042     -6.731460      1.921754
  H      -1.420148     -5.431099      1.412898
  H      -2.991973     -4.984002      0.757213
  H      -2.355016     -6.653333      3.237339
  H      -3.220492     -7.195235      1.778486
  C      -0.496504     -2.975644      1.368786
  C      -1.889590     -2.757494      1.965748
  C      -2.864863     -2.111086      0.965801
  C      -2.520474     -0.657122      0.603388
  C      -3.669790      0.034240     -0.061310
  C      -4.764219      0.464283      0.693396
  C      -5.859682      1.059542      0.097697
  C      -5.907077      1.247355     -1.281812
  C      -7.071814      1.883120     -1.911684
  C      -6.916599      2.707021     -3.027034
  C      -8.016695      3.307357     -3.617421
  C      -9.300939      3.100911     -3.101866
  C      -9.470897      2.284968     -1.994142
  C      -8.370190      1.682653     -1.406377
  C      -4.811444      0.814769     -2.037985
  C      -3.715462      0.220360     -1.436118
  C      -7.475064     -1.966784      2.583819
  C      -6.662834     -2.543068      3.754612
  C      -7.592329     -2.925548      4.933712
  C      -6.805900     -3.294688      6.205922
  C      -7.447864     -4.279151      7.146047
  C      -7.893505     -5.537047      6.686658
  C      -8.401798     -6.493548      7.555343
  C      -8.473957     -6.246751      8.931675
  C      -8.987303     -7.282563      9.851542
  C      -8.841002     -8.655384      9.555275
  C      -9.302268     -9.638371     10.431078
  C      -9.915382     -9.273333     11.630979
  C     -10.068591     -7.914748     11.940496
  C      -9.616412     -6.932850     11.058397
  C      -8.029771     -4.985375      9.396303
  C      -7.536284     -4.023436      8.520386
  C      -1.509730     -4.779564      6.919250
  C      -3.020643     -4.488305      6.826627
  C      -3.804862     -4.897456      8.105682
  C      -3.273361     -6.103282      8.903846
  C      -4.151437     -6.414940     10.082919
  C      -4.217797     -5.526992     11.173732
  C      -5.061054     -5.790899     12.241683
  C      -5.865668     -6.967766     12.265734
  C      -6.776937     -7.248817     13.384137
  C      -6.967793     -8.576626     13.848018
  C      -7.831216     -8.841260     14.895568
  C      -8.529434     -7.784013     15.501402
  C      -8.351857     -6.457957     15.050287
  C      -7.484359     -6.194505     14.004578
  C      -5.790154     -7.860743     11.182274
  C      -4.955198     -7.583198     10.110178
  H       0.161625     -3.477405      2.091901
  H      -0.042543     -2.009914      1.108988
  H      -0.530665     -3.582103      0.451252
  H      -1.779042     -2.039464      2.793210
  H      -3.860756     -2.124557      1.433330
  H      -2.933957     -2.714946      0.047853
  H      -1.639209     -0.620454     -0.044574
  H      -2.266158     -0.120261      1.527722
  H      -4.748384      0.333399      1.768608
  H      -6.684572      1.410032      0.714053
  H      -5.915545      2.896481     -3.421312
  H      -7.871476      3.950049     -4.478098
  H     -10.162254      3.572650     -3.562221
  H     -10.470443      2.110516     -1.587612
  H      -8.516186      1.028538     -0.554576
  H      -4.827936      0.929957     -3.113411
  H      -2.878687     -0.112744     -2.046853
  H      -8.281158     -2.645922      2.263953
  H      -6.822186     -1.765491      1.719355
  H      -7.946017     -1.020265      2.885465
  H      -5.985200     -1.746161      4.099854
  H      -8.241839     -3.760733      4.622168
  H      -8.272144     -2.079026      5.141359
  H      -6.538016     -2.381986      6.761931
  H      -5.848697     -3.753496      5.874246
  H      -7.839845     -5.776427      5.621567
  H      -8.754977     -7.454995      7.154487
  H      -8.328867     -8.956672      8.640112
  H      -9.165108    -10.698428     10.183123
  H     -10.260845    -10.041777     12.326261
  H     -10.530955     -7.617689     12.883011
  H      -9.756277     -5.875274     11.308056
  H      -8.034649     -4.771654     10.462374
  H      -7.179153     -3.062415      8.915941
  H      -0.995108     -4.363104      6.036207
  H      -1.075191     -4.316361      7.825221
  H      -1.293209     -5.857900      6.959111
  H      -3.125058     -3.395706      6.741929
  H      -3.820923     -4.028447      8.791865
  H      -4.859003     -5.074298      7.828277
  H      -2.251991     -5.882319      9.255101
  H      -3.198260     -6.999761      8.266973
  H      -3.591610     -4.614589     11.188331
  H      -5.078031     -5.093513     13.086432
  H      -6.416206     -9.406178     13.387679
  H      -7.957480     -9.880715     15.245490
  H      -9.205760     -7.990608     16.321592
  H      -8.899262     -5.625590     15.512118
  H      -7.371928     -5.158346     13.637715
  H      -6.427666     -8.761517     11.159001
  H      -4.936657     -8.281979      9.265785
  N      -3.553782     -1.965029      4.617975
  H      -2.609752     -1.589774      4.722728
  H      -4.116934     -1.553943      5.351516
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.034676915722
  N      -2.370903     -3.992925      2.525711
  C      -2.366443     -5.165337      1.651292
  C      -2.958938     -6.354575      2.400734
  N      -4.206221     -5.951393      3.099404
  C      -5.351258     -5.769783      2.171765
  C      -6.375424     -4.815957      2.781199
  N      -5.689886     -3.666980      3.363915
  Mo     -3.789078     -3.923309      3.939624
  N      -3.490227     -5.049437      5.549089
  C      -3.633737     -6.496828      5.439504
  C      -4.530977     -6.828959      4.250710
  H      -4.112522     -6.922809      6.341294
  H      -2.650909     -7.005131      5.342215
  H      -5.575529     -6.624351      4.527516
  H      -4.452686     -7.895239      3.968839
  H      -7.078267     -4.512487      1.980330
  H      -6.992593     -5.353676      3.533404
  H      -4.950018     -5.323902      1.248861
  H      -5.809876     -6.742390      1.913783
  H      -1.340183     -5.442371      1.339371
  H      -2.931503     -4.983529      0.710919
  H      -2.249587     -6.680970      3.177156
  H      -3.143573     -7.208416      1.722078
  C      -0.423017     -2.965481      1.314947
  C      -1.807466     -2.763246      1.940716
  C      -2.803511     -2.097263      0.970067
  C      -2.470849     -0.637401      0.631367
  C      -3.666413      0.056169      0.006862
  C      -4.753788      0.444550      0.818852
  C      -5.910119      1.021152      0.263593
  C      -6.022787      1.241473     -1.133372
  C      -7.249867      1.844856     -1.731710
  C      -7.178079      2.713764     -2.833403
  C      -8.334482      3.278098     -3.400935
  C      -9.586726      2.985545     -2.885413
  C      -9.675533      2.125055     -1.791577
  C      -8.519715      1.562472     -1.221435
  C      -4.928015      0.864150     -1.942776
  C      -3.773766      0.278973     -1.383579
  C      -7.398714     -1.988538      2.646482
  C      -6.562900     -2.567572      3.795244
  C      -7.468760     -2.956787      4.979883
  C      -6.672197     -3.345669      6.229646
  C      -7.341428     -4.338849      7.142739
  C      -7.810141     -5.562493      6.646598
  C      -8.365302     -6.521867      7.489960
  C      -8.467854     -6.306863      8.880658
  C      -9.046181     -7.330737      9.777925
  C      -8.945944     -8.699226      9.475122
  C      -9.472709     -9.663576     10.330828
  C     -10.110520     -9.283238     11.515136
  C     -10.219550     -7.929656     11.828971
  C      -9.698679     -6.967071     10.969931
  C      -7.993784     -5.085489      9.379159
  C      -7.448782     -4.123200      8.526986
  C      -1.376279     -4.870713      6.854846
  C      -2.873856     -4.557206      6.789508
  C      -3.656191     -4.966423      8.066769
  C      -3.178714     -6.194737      8.868376
  C      -4.100617     -6.456081     10.037243
  C      -4.157594     -5.573121     11.142318
  C      -5.047364     -5.768630     12.202080
  C      -5.913819     -6.861473     12.206562
  C      -6.881928     -7.051307     13.318910
  C      -7.200284     -8.336070     13.787638
  C      -8.130608     -8.510073     14.826085
  C      -8.765289     -7.400413     15.417941
  C      -8.457710     -6.117420     14.963530
  C      -7.526145     -5.944737     13.926487
  C      -5.845164     -7.758561     11.107553
  C      -4.958637     -7.550693     10.043451
  H       0.249048     -3.478721      2.016898
  H       0.026868     -1.995281      1.064640
  H      -0.473147     -3.553372      0.388651
  H      -1.684954     -2.061417      2.779791
  H      -3.791180     -2.120024      1.458284
  H      -2.894201     -2.682213      0.038903
  H      -1.598368     -0.578107     -0.043051
  H      -2.195078     -0.123271      1.571356
  H      -4.686879      0.289037      1.907720
  H      -6.730217      1.330013      0.924202
  H      -6.202987      2.969786     -3.231396
  H      -8.249978      3.956446     -4.248674
  H     -10.490909      3.425058     -3.330666
  H     -10.649321      1.881322     -1.385011
  H      -8.605666      0.871524     -0.384146
  H      -4.992821      1.002755     -3.031452
  H      -2.944038     -0.019606     -2.040291
  H      -8.208283     -2.669064      2.342606
  H      -6.770469     -1.785700      1.770745
  H      -7.864838     -1.043570      2.961502
  H      -5.878488     -1.773358      4.134373
  H      -8.123314     -3.787220      4.672550
  H      -8.140500     -2.114433      5.204408
  H      -6.391893     -2.446918      6.798609
  H      -5.725542     -3.804085      5.882994
  H      -7.744589     -5.769653      5.573522
  H      -8.740061     -7.450023      7.060706
  H      -8.418499     -9.013545      8.572107
  H      -9.371084    -10.719252     10.079109
  H     -10.510133    -10.037121     12.192797
  H     -10.703102     -7.619775     12.756101
  H      -9.805226     -5.912607     11.222696
  H      -8.019712     -4.896581     10.456606
  H      -7.074029     -3.189195      8.949223
  H      -0.878644     -4.451745      5.971868
  H      -0.921643     -4.427648      7.750098
  H      -1.174960     -5.949885      6.881646
  H      -2.962322     -3.464965      6.715831
  H      -3.648154     -4.107775      8.755045
  H      -4.710347     -5.110217      7.787857
  H      -2.153716     -6.022830      9.234185
  H      -3.135204     -7.089637      8.228736
  H      -3.488506     -4.717933     11.173637
  H      -5.054763     -5.071502     13.055804
  H      -6.702951     -9.208097     13.340604
  H      -8.358618     -9.516537     15.176846
  H      -9.493579     -7.537824     16.229485
  H      -8.952517     -5.242998     15.411765
  H      -7.314197     -4.940475     13.558140
  H      -6.527009     -8.598450     11.067217
  H      -4.949364     -8.244829      9.189702
  N      -3.430120     -2.008284      4.628993
  H      -2.483784     -1.633215      4.724922
  H      -3.997549     -1.598871      5.397352
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.035361623120
  N      -2.444728     -3.927298      2.539640
  C      -2.473844     -5.095421      1.655828
  C      -3.072563     -6.278841      2.405689
  N      -4.303149     -5.861130      3.131893
  C      -5.468072     -5.652843      2.227496
  C      -6.467581     -4.691864      2.874579
  N      -5.754189     -3.558258      3.456342
  Mo     -3.838542     -3.845086      3.984742
  N      -3.537663     -4.992983      5.579138
  C      -3.701068     -6.435009      5.459172
  C      -4.622051     -6.743095      4.283201
  H      -4.169756     -6.860700      6.368331
  H      -2.726089     -6.953978      5.340694
  H      -5.659529     -6.521605      4.578528
  H      -4.565922     -7.807168      3.989533
  H      -7.187948     -4.367772      2.091113
  H      -7.074268     -5.228773      3.637656
  H      -5.078083     -5.203859      1.299035
  H      -5.945564     -6.616409      1.969547
  H      -1.454346     -5.386263      1.323773
  H      -3.054191     -4.897486      0.725044
  H      -2.354784     -6.623406      3.169933
  H      -3.285286     -7.124584      1.722133
  C      -0.484557     -2.939259      1.328046
  C      -1.864396     -2.707675      1.953530
  C      -2.850324     -2.039393      0.978419
  C      -2.501144     -0.585789      0.609394
  C      -3.658936      0.086855     -0.060469
  C      -4.749662      0.517011      0.695860
  C      -5.863731      1.072912      0.089343
  C      -5.934236      1.216329     -1.306493
  C      -7.122548      1.782742     -1.960644
  C      -7.005445      2.549724     -3.154781
  C      -8.128659      3.072310     -3.776589
  C      -9.396174      2.849962     -3.213083
  C      -9.530242      2.094856     -2.023311
  C      -8.405231      1.566192     -1.408074
  C      -4.837812      0.792889     -2.060153
  C      -3.721973      0.242638     -1.446693
  C      -7.455911     -1.847609      2.798761
  C      -6.608739     -2.453058      3.923352
  C      -7.496309     -2.848582      5.117269
  C      -6.690923     -3.263883      6.348265
  C      -7.361665     -4.268807      7.247648
  C      -7.855120     -5.469127      6.734411
  C      -8.402595     -6.448286      7.560843
  C      -8.470437     -6.279298      8.952774
  C      -9.032574     -7.327617      9.834017
  C      -8.946648     -8.686383      9.492393
  C      -9.463845     -9.673328     10.330079
  C     -10.076402     -9.326494     11.536969
  C     -10.168382     -7.983820     11.891316
  C      -9.657558     -6.998690     11.049877
  C      -7.972495     -5.081441      9.466480
  C      -7.437373     -4.097950      8.630977
  C      -1.419189     -4.854038      6.865843
  C      -2.909284     -4.530112      6.819645
  C      -3.686635     -4.961322      8.085457
  C      -3.201473     -6.194356      8.865424
  C      -4.115622     -6.482236     10.032228
  C      -4.176877     -5.611390     11.133769
  C      -5.046920     -5.851290     12.197827
  C      -5.886078     -6.978573     12.209976
  C      -6.822850     -7.226997     13.329571
  C      -7.086897     -8.525892     13.781059
  C      -7.983639     -8.757018     14.829575
  C      -8.635649     -7.691422     15.449689
  C      -8.382525     -6.394472     15.012530
  C      -7.485725     -6.164397     13.964082
  C      -5.820067     -7.852551     11.111822
  C      -4.953035     -7.602402     10.044035
  H       0.179797     -3.458561      2.033862
  H      -0.019267     -1.976689      1.069403
  H      -0.544118     -3.535188      0.403983
  H      -1.730919     -2.002626      2.790543
  H      -3.840464     -2.044550      1.464568
  H      -2.942133     -2.641137      0.056378
  H      -1.622603     -0.550170     -0.046206
  H      -2.240068     -0.040360      1.527536
  H      -4.718585      0.412150      1.779628
  H      -6.687252      1.415078      0.704048
  H      -6.018641      2.752057     -3.590061
  H      -8.008546      3.666823     -4.700873
  H     -10.275512      3.259989     -3.696035
  H     -10.516272      1.908136     -1.577024
  H      -8.526404      0.956952     -0.494342
  H      -4.869331      0.872132     -3.145105
  H      -2.889076     -0.089910     -2.057907
  H      -8.277463     -2.513919      2.494034
  H      -6.839360     -1.636431      1.917202
  H      -7.906895     -0.902207      3.137040
  H      -5.906957     -1.672235      4.263068
  H      -8.161384     -3.669918      4.809103
  H      -8.156191     -2.005713      5.363974
  H      -6.388652     -2.379740      6.928014
  H      -5.761580     -3.723418      5.983849
  H      -7.815742     -5.641822      5.662369
  H      -8.799222     -7.353401      7.118273
  H      -8.439785     -8.977188      8.572187
  H      -9.375003    -10.719986     10.046409
  H     -10.468413    -10.098255     12.200635
  H     -10.631731     -7.699666     12.836349
  H      -9.753958     -5.953232     11.334493
  H      -7.968317     -4.927387     10.543580
  H      -7.040083     -3.185469      9.066045
  H      -0.923661     -4.418925      5.990344
  H      -0.956870     -4.433693      7.766197
  H      -1.227194     -5.937344      6.866642
  H      -2.988718     -3.435638      6.768523
  H      -3.682969     -4.109263      8.781805
  H      -4.738707     -5.112203      7.807481
  H      -2.175240     -6.021915      9.229693
  H      -3.155785     -7.079733      8.213630
  H      -3.525500     -4.732793     11.161105
  H      -5.054446     -5.167273     13.048883
  H      -6.574156     -9.364881     13.313172
  H      -8.168888     -9.774364     15.165843
  H      -9.336437     -7.873540     16.269746
  H      -8.890813     -5.553619     15.481933
  H      -7.315507     -5.150227     13.611566
  H      -6.483041     -8.719047     11.075599
  H      -4.937781     -8.291606      9.193048
  N      -3.433393     -1.940265      4.681872
  H      -2.474031     -1.583919      4.762611
  H      -3.982663     -1.517781      5.447619
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.033744151036
  N      -2.426893     -3.980630      2.544886
  C      -2.423643     -5.172302      1.705429
  C      -3.020127     -6.341687      2.474713
  N      -4.263529     -5.922991      3.151894
  C      -5.396428     -5.763166      2.220505
  C      -6.413326     -4.803840      2.798617
  N      -5.733414     -3.642134      3.361969
  Mo     -3.847981     -3.871132      3.947805
  N      -3.558779     -4.965577      5.588717
  C      -3.703251     -6.415465      5.498892
  C      -4.594244     -6.775042      4.315025
  H      -4.186975     -6.822002      6.400915
  H      -2.722505     -6.923223      5.418514
  H      -5.637763     -6.564182      4.577834
  H      -4.515559     -7.846316      4.055097
  H      -7.104361     -4.520411      1.995819
  H      -7.032334     -5.327202      3.551511
  H      -4.987935     -5.340332      1.298633
  H      -5.855740     -6.740434      1.981797
  H      -1.403041     -5.452976      1.408032
  H      -2.981249     -5.013805      0.764432
  H      -2.322374     -6.649504      3.259112
  H      -3.205178     -7.209233      1.818059
  C      -0.469087     -3.009715      1.311619
  C      -1.852417     -2.774571      1.926730
  C      -2.844266     -2.135041      0.937250
  C      -2.497224     -0.686500      0.551823
  C      -3.665430      0.002125     -0.100710
  C      -4.749399      0.439523      0.681907
  C      -5.866213      1.030356      0.102551
  C      -5.944866      1.213709     -1.287940
  C      -7.132366      1.854081     -1.897278
  C      -7.002522      2.687369     -3.012749
  C      -8.126217      3.298939     -3.577324
  C      -9.407849      3.093158     -3.036792
  C      -9.552023      2.265422     -1.931648
  C      -8.428366      1.653957     -1.367714
  C      -4.858385      0.776469     -2.071937
  C      -3.742294      0.180574     -1.487123
  C      -7.434323     -1.970479      2.602147
  C      -6.614679     -2.536120      3.773197
  C      -7.541356     -2.910187      4.957845
  C      -6.761169     -3.274116      6.240106
  C      -7.416139     -4.257398      7.174143
  C      -7.861972     -5.509480      6.704100
  C      -8.393737     -6.461103      7.564834
  C      -8.492684     -6.213491      8.946790
  C      -9.037808     -7.237799      9.862435
  C      -8.906443     -8.612114      9.573514
  C      -9.400386     -9.584538     10.444175
  C     -10.032863     -9.207320     11.631817
  C     -10.171312     -7.846997     11.934551
  C      -9.685429     -6.875571     11.057558
  C      -8.040310     -4.962668      9.420882
  C      -7.520332     -4.007571      8.551275
  C      -1.455208     -4.762036      6.947609
  C      -2.961834     -4.450561      6.842388
  C      -3.765379     -4.851894      8.113156
  C      -3.253311     -6.064985      8.908192
  C      -4.143840     -6.387815     10.075286
  C      -4.213816     -5.537672     11.171455
  C      -5.063013     -5.824851     12.229967
  C      -5.872645     -6.984961     12.235667
  C      -6.795033     -7.291538     13.338321
  C      -7.019996     -8.611667     13.755894
  C      -7.903361     -8.900376     14.782719
  C      -8.582819     -7.875714     15.415800
  C      -8.369027     -6.557069     15.012371
  C      -7.484751     -6.269608     13.985024
  C      -5.795992     -7.834770     11.145993
  C      -4.950847     -7.539810     10.086251
  H       0.197505     -3.506871      2.034103
  H      -0.011298     -2.047772      1.031067
  H      -0.521227     -3.629956      0.400304
  H      -1.724941     -2.045772      2.744633
  H      -3.830406     -2.136567      1.430201
  H      -2.940832     -2.749462      0.024623
  H      -1.619927     -0.659192     -0.116010
  H      -2.223349     -0.139180      1.473619
  H      -4.707036      0.317771      1.767124
  H      -6.681945      1.387188      0.741383
  H      -6.004960      2.879519     -3.424295
  H      -7.999995      3.951031     -4.434802
  H     -10.287636      3.574051     -3.476570
  H     -10.548451      2.089672     -1.506145
  H      -8.555950      0.992117     -0.517014
  H      -4.899695      0.886283     -3.156642
  H      -2.914261     -0.158262     -2.119697
  H      -8.240263     -2.652765      2.292134
  H      -6.786237     -1.775780      1.730400
  H      -7.907658     -1.023185      2.898746
  H      -5.934048     -1.738184      4.108375
  H      -8.188091     -3.749357      4.650537
  H      -8.226149     -2.063331      5.158910
  H      -6.496965     -2.359673      6.796080
  H      -5.802193     -3.731733      5.918869
  H      -7.793999     -5.745507      5.636933
  H      -8.750411     -7.414090      7.154342
  H      -8.380503     -8.924928      8.668801
  H      -9.275575    -10.645623     10.201252
  H     -10.405665     -9.968265     12.322118
  H     -10.649654     -7.539835     12.867833
  H      -9.815376     -5.816850     11.300808
  H      -8.063413     -4.748910     10.492177
  H      -7.158868     -3.053863      8.953732
  H      -0.926714     -4.353372      6.067382
  H      -1.021784     -4.303180      7.857633
  H      -1.253137     -5.843391      6.991387
  H      -3.052521     -3.356051      6.755653
  H      -3.785782     -3.985130      8.799688
  H      -4.817131     -5.022586      7.823007
  H      -2.232458     -5.859978      9.269437
  H      -3.183254     -6.952676      8.262380
  H      -3.584978     -4.638327     11.201003
  H      -5.080549     -5.159282     13.079629
  H      -6.483676     -9.417978     13.274297
  H      -8.058639     -9.934223     15.093944
  H      -9.274493     -8.101547     16.220277
  H      -8.901141     -5.748599     15.495000
  H      -7.344899     -5.239376     13.655350
  H      -6.433854     -8.726128     11.109258
  H      -4.927132     -8.213789      9.237702
  N      -3.489722     -1.936655      4.583228
  H      -2.538500     -1.569381      4.670702
  H      -4.032453     -1.513321      5.282417
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.036382949343
  N      -2.422938     -3.974099      2.551405
  C      -2.415457     -5.143739      1.678239
  C      -3.014761     -6.330542      2.418825
  N      -4.262973     -5.923819      3.104019
  C      -5.396117     -5.733102      2.169623
  C      -6.420543     -4.780277      2.773202
  N      -5.739109     -3.633015      3.365101
  Mo     -3.849016     -3.901330      3.952319
  N      -3.555748     -5.027670      5.559774
  C      -3.701958     -6.476711      5.440199
  C      -4.599137     -6.797837      4.250442
  H      -4.181077     -6.909079      6.336959
  H      -2.720834     -6.986490      5.336102
  H      -5.639879     -6.582704      4.524810
  H      -4.530478     -7.865003      3.967761
  H      -7.112461     -4.475839      1.970338
  H      -7.041145     -5.320685      3.516255
  H      -4.987600     -5.285161      1.255009
  H      -5.854150     -6.703739      1.901431
  H      -1.392061     -5.423306      1.374663
  H      -2.971834     -4.960710      0.737402
  H      -2.315494     -6.658486      3.199168
  H      -3.194715     -7.181953      1.738274
  C      -0.465534     -2.954049      1.359848
  C      -1.856587     -2.750123      1.966308
  C      -2.844882     -2.096708      0.981070
  C      -2.500099     -0.643572      0.625528
  C      -3.667487      0.058575     -0.021584
  C      -4.756416      0.485686      0.762261
  C      -5.881047      1.063447      0.181750
  C      -5.962602      1.247246     -1.209594
  C      -7.162789      1.853245     -1.828600
  C      -7.052754      2.682574     -2.949374
  C      -8.180382      3.248390     -3.540252
  C      -9.445659      2.995282     -3.025600
  C      -9.571148      2.172939     -1.913261
  C      -8.444527      1.610122     -1.319481
  C      -4.867691      0.831273     -1.991678
  C      -3.744411      0.245351     -1.407175
  C      -7.432413     -1.941960      2.636447
  C      -6.613182     -2.531679      3.794235
  C      -7.530033     -2.932593      4.974475
  C      -6.732921     -3.329903      6.227679
  C      -7.378639     -4.326123      7.152452
  C      -7.838909     -5.572313      6.670878
  C      -8.372658     -6.529133      7.526160
  C      -8.469148     -6.288783      8.912152
  C      -9.029401     -7.310875      9.821904
  C      -8.905854     -8.687100      9.530912
  C      -9.410275     -9.656900     10.399652
  C     -10.049852     -9.274578     11.583685
  C     -10.184055     -7.911427     11.885887
  C      -9.684163     -6.943471     11.013163
  C      -8.002754     -5.044384      9.398090
  C      -7.473537     -4.088011      8.534539
  C      -1.437685     -4.844952      6.879776
  C      -2.940792     -4.531568      6.807431
  C      -3.716091     -4.945088      8.089360
  C      -3.208322     -6.167794      8.876591
  C      -4.092697     -6.463518     10.056808
  C      -4.138375     -5.591697     11.154473
  C      -5.007479     -5.810482     12.216336
  C      -5.860306     -6.927343     12.228764
  C      -6.809504     -7.147065     13.338768
  C      -7.086124     -8.452154     13.803440
  C      -7.997776     -8.659366     14.834063
  C      -8.660531     -7.566002     15.423862
  C      -8.395879     -6.261506     14.972760
  C      -7.479535     -6.056529     13.944266
  C      -5.796370     -7.817509     11.141155
  C      -4.936758     -7.582414     10.074188
  H       0.199210     -3.458118      2.074465
  H      -0.016986     -1.985379      1.105208
  H      -0.503378     -3.551834      0.439594
  H      -1.747384     -2.042087      2.800841
  H      -3.834628     -2.110033      1.464524
  H      -2.932269     -2.693419      0.057705
  H      -1.619996     -0.604464     -0.035938
  H      -2.231744     -0.115881      1.558658
  H      -4.714514      0.357668      1.848291
  H      -6.702670      1.404676      0.821596
  H      -6.066633      2.907573     -3.348021
  H      -8.068174      3.896756     -4.404224
  H     -10.327441      3.436579     -3.490763
  H     -10.554597      1.959411     -1.507905
  H      -8.557648      0.947547     -0.467050
  H      -4.910728      0.939116     -3.078475
  H      -2.913120     -0.085563     -2.043285
  H      -8.238805     -2.619242      2.312418
  H      -6.784633     -1.730765      1.771515
  H      -7.901553     -0.998724      2.951892
  H      -5.932677     -1.738836      4.145834
  H      -8.180831     -3.762843      4.655681
  H      -8.207977     -2.094195      5.204787
  H      -6.456631     -2.428565      6.796764
  H      -5.781359     -3.785779      5.879653
  H      -7.781445     -5.797933      5.598399
  H      -8.740731     -7.477832      7.106923
  H      -8.374388     -9.002329      8.627993
  H      -9.290301    -10.720035     10.156614
  H     -10.433032    -10.032597     12.271324
  H     -10.669908     -7.600128     12.814290
  H      -9.809411     -5.882685     11.256189
  H      -8.023804     -4.837660     10.472496
  H      -7.107565     -3.135572      8.945943
  H      -0.932287     -4.422813      5.996157
  H      -0.985081     -4.402112      7.783018
  H      -1.237203     -5.924171      6.906277
  H      -3.031769     -3.439291      6.729157
  H      -3.713827     -4.086873      8.779571
  H      -4.772805     -5.100987      7.822543
  H      -2.182631     -5.975183      9.224226
  H      -3.160384     -7.056063      8.233763
  H      -3.480440     -4.721703     11.177237
  H      -5.011968     -5.118865     13.064880
  H      -6.565493     -9.310983     13.355194
  H      -8.192603     -9.682102     15.182943
  H      -9.377055     -7.727245     16.229766
  H      -8.915535     -5.400373     15.421041
  H      -7.299782     -5.036264     13.578403
  H      -6.466437     -8.675525     11.108737
  H      -4.933134     -8.269355      9.224928
  N      -3.495547     -1.990542      4.653294
  H      -2.556080     -1.612929      4.763342
  H      -4.066324     -1.591870      5.447391
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.036211681792
  N      -2.411109     -3.967433      2.522086
  C      -2.427216     -5.136359      1.642517
  C      -3.012712     -6.325509      2.397562
  N      -4.247340     -5.919398      3.119910
  C      -5.409776     -5.727961      2.213379
  C      -6.420643     -4.775035      2.849385
  N      -5.720684     -3.631715      3.426270
  Mo     -3.805621     -3.894628      3.962412
  N      -3.481289     -5.030275      5.559281
  C      -3.632516     -6.476401      5.446531
  C      -4.556649     -6.798903      4.275509
  H      -4.093788     -6.903747      6.357478
  H      -2.653334     -6.987588      5.326868
  H      -5.594917     -6.587754      4.574460
  H      -4.491162     -7.864246      3.988068
  H      -7.139365     -4.463313      2.063258
  H      -7.025216     -5.314921      3.611461
  H      -5.022611     -5.278977      1.284714
  H      -5.876302     -6.697536      1.959190
  H      -1.406431     -5.416163      1.311543
  H      -3.008607     -4.947862      0.712108
  H      -2.292194     -6.658469      3.161665
  H      -3.214108     -7.175707      1.718418
  C      -0.466933     -2.949250      1.300925
  C      -1.846234     -2.739261      1.935466
  C      -2.843519     -2.066966      0.971338
  C      -2.506396     -0.608839      0.629160
  C      -3.678856      0.080586     -0.021559
  C      -4.775315      0.480974      0.751471
  C      -5.905234      1.048168      0.162426
  C      -5.983265      1.242381     -1.230126
  C      -7.188762      1.830814     -1.860013
  C      -7.095309      2.661754     -2.997984
  C      -8.237491      3.213547     -3.588401
  C      -9.499940      2.951857     -3.053360
  C      -9.609623      2.130176     -1.921736
  C      -8.466349      1.575724     -1.334937
  C      -4.879459      0.853128     -2.000267
  C      -3.750761      0.282302     -1.405893
  C      -7.432790     -1.940350      2.756611
  C      -6.583390     -2.532019      3.885362
  C      -7.472329     -2.928665      5.078658
  C      -6.665627     -3.333427      6.314421
  C      -7.327599     -4.337569      7.219780
  C      -7.814436     -5.544328      6.715597
  C      -8.370029     -6.511301      7.549239
  C      -8.456497     -6.321412      8.937891
  C      -9.045315     -7.345955      9.827090
  C      -8.964287     -8.709752      9.515159
  C      -9.509697     -9.671561     10.360769
  C     -10.149762     -9.293516     11.542738
  C     -10.239605     -7.945221     11.865554
  C      -9.696323     -6.985475     11.018719
  C      -7.959508     -5.120329      9.443693
  C      -7.413489     -4.149593      8.601605
  C      -1.358405     -4.867381      6.847943
  C      -2.853141     -4.546471      6.795286
  C      -3.632894     -4.960194      8.069273
  C      -3.146639     -6.182842      8.871857
  C      -4.078224     -6.457752     10.031353
  C      -4.168886     -5.561011     11.131645
  C      -5.067553     -5.773739     12.181956
  C      -5.912103     -6.894407     12.181134
  C      -6.878923     -7.111678     13.288333
  C      -7.183864     -8.401457     13.740582
  C      -8.101007     -8.605181     14.780278
  C      -8.730441     -7.522326     15.394456
  C      -8.437382     -6.233706     14.956047
  C      -7.523337     -6.030603     13.914384
  C      -5.814072     -7.798344     11.085423
  C      -4.916399     -7.577576     10.031848
  H       0.207031     -3.467937      1.998976
  H      -0.012802     -1.980362      1.049088
  H      -0.525952     -3.536545      0.372718
  H      -1.714296     -2.039425      2.776354
  H      -3.829471     -2.084333      1.461090
  H      -2.938187     -2.652445      0.042282
  H      -1.627300     -0.555108     -0.027972
  H      -2.247000     -0.088879      1.564282
  H      -4.736424      0.343220      1.834979
  H      -6.734056      1.365402      0.790781
  H      -6.113173      2.896184     -3.408457
  H      -8.137194      3.861731     -4.466093
  H     -10.394220      3.384949     -3.512604
  H     -10.592152      1.912508     -1.497069
  H      -8.568156      0.916127     -0.465498
  H      -4.916029      0.973179     -3.083757
  H      -2.912693     -0.024058     -2.029817
  H      -8.247401     -2.615374      2.456649
  H      -6.816822     -1.731529      1.874498
  H      -7.892140     -0.997500      3.087705
  H      -5.890068     -1.744797      4.222093
  H      -8.131767     -3.755228      4.772009
  H      -8.139486     -2.088365      5.319894
  H      -6.375684     -2.442685      6.891239
  H      -5.726936     -3.786373      5.956396
  H      -7.767940     -5.728705      5.645073
  H      -8.762768     -7.420842      7.113191
  H      -8.440569     -9.022741      8.612952
  H      -9.425146    -10.722336     10.100901
  H     -10.568005    -10.044799     12.210529
  H     -10.729623     -7.636341     12.787924
  H      -9.790410     -5.934949     11.277721
  H      -7.969902     -4.952326     10.518838
  H      -7.023113     -3.230534      9.030554
  H      -0.864390     -4.447855      5.964962
  H      -0.896412     -4.428950      7.740825
  H      -1.162578     -5.950282      6.868022
  H      -2.937894     -3.452150      6.726950
  H      -3.635520     -4.098188      8.757573
  H      -4.685152     -5.114968      7.787537
  H      -2.124823     -5.997450      9.248477
  H      -3.085599     -7.079589      8.230143
  H      -3.518176     -4.682508     11.167535
  H      -5.099334     -5.068617     13.033076
  H      -6.685944     -9.253919     13.278884
  H      -8.319635     -9.615624     15.116628
  H      -9.445667     -7.683173     16.208998
  H      -8.927093     -5.380522     15.422217
  H      -7.317342     -5.023434     13.562593
  H      -6.476754     -8.663263     11.041263
  H      -4.877656     -8.286238      9.182069
  N      -3.421602     -1.983709      4.649325
  H      -2.467112     -1.616418      4.726808
  H      -3.970128     -1.562242      5.395034
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.036785045014
  N      -2.419372     -3.942421      2.548880
  C      -2.438837     -5.122305      1.685402
  C      -3.038732     -6.298113      2.445503
  N      -4.272935     -5.875105      3.150184
  C      -5.423510     -5.683201      2.235293
  C      -6.426442     -4.720792      2.855470
  N      -5.722942     -3.578301      3.431067
  Mo     -3.821158     -3.845468      3.977997
  N      -3.520025     -4.973105      5.589033
  C      -3.684132     -6.416636      5.481559
  C      -4.600569     -6.740605      4.307083
  H      -4.155120     -6.832358      6.389060
  H      -2.711434     -6.935413      5.372825
  H      -5.636406     -6.513297      4.593397
  H      -4.546797     -7.808718      4.029099
  H      -7.134578     -4.410891      2.065139
  H      -7.039107     -5.251876      3.612857
  H      -5.025207     -5.244390      1.310701
  H      -5.896754     -6.650382      1.983438
  H      -1.420376     -5.411444      1.365271
  H      -3.011427     -4.941307      0.751457
  H      -2.329513     -6.626819      3.218088
  H      -3.241707     -7.154469      1.775118
  C      -0.471161     -2.962472      1.307179
  C      -1.847539     -2.728704      1.939893
  C      -2.843117     -2.076687      0.961906
  C      -2.492971     -0.628172      0.566855
  C      -3.666936      0.042791     -0.087683
  C      -4.747855      0.485335      0.690457
  C      -5.872583      1.048792      0.099359
  C      -5.962066      1.192916     -1.300707
  C      -7.157925      1.787315     -1.930853
  C      -7.048675      2.591394     -3.088830
  C      -8.180186      3.147663     -3.681753
  C      -9.449140      2.917483     -3.128687
  C      -9.574016      2.121758     -1.977639
  C      -8.441627      1.563738     -1.387625
  C      -4.876413      0.754511     -2.077387
  C      -3.752331      0.190427     -1.480401
  C      -7.418415     -1.874955      2.739619
  C      -6.585002     -2.472162      3.880223
  C      -7.490681     -2.861013      5.067676
  C      -6.697422     -3.259878      6.319032
  C      -7.367237     -4.253721      7.231354
  C      -7.845403     -5.470717      6.735950
  C      -8.398184     -6.433377      7.576022
  C      -8.487985     -6.230312      8.962162
  C      -9.058170     -7.261822      9.856182
  C      -8.953014     -8.627479      9.547020
  C      -9.477143     -9.599406     10.397305
  C     -10.116487     -9.230172     11.583511
  C     -10.228550     -7.880129     11.905251
  C      -9.709803     -6.909737     11.051528
  C      -8.004734     -5.015188      9.459839
  C      -7.462947     -4.048441      8.611496
  C      -1.403107     -4.829428      6.894057
  C      -2.896254     -4.497047      6.832195
  C      -3.684402     -4.917296      8.100182
  C      -3.207612     -6.156718      8.871333
  C      -4.115683     -6.462132     10.035918
  C      -4.165164     -5.628724     11.144442
  C      -5.032107     -5.890994     12.202152
  C      -5.876643     -7.009388     12.200272
  C      -6.814577     -7.281892     13.308330
  C      -7.046090     -8.594505     13.756916
  C      -7.949744     -8.848021     14.788595
  C      -8.650098     -7.791714     15.389845
  C      -8.431673     -6.480847     14.954134
  C      -7.520693     -6.229380     13.927093
  C      -5.820487     -7.845286     11.097038
  C      -4.960728     -7.568593     10.035310
  H       0.200246     -3.469460      2.017566
  H      -0.011055     -1.999927      1.031410
  H      -0.535703     -3.573039      0.390541
  H      -1.709438     -2.009779      2.765583
  H      -3.827535     -2.072764      1.461792
  H      -2.947689     -2.693425      0.049240
  H      -1.621556     -0.603318     -0.110405
  H      -2.210614     -0.072905      1.481506
  H      -4.699304      0.388154      1.779914
  H      -6.686821      1.406113      0.731760
  H      -6.061010      2.800139     -3.513532
  H      -8.068586      3.774885     -4.574863
  H     -10.334611      3.353003     -3.590724
  H     -10.560685      1.927601     -1.541497
  H      -8.554164      0.923235     -0.504304
  H      -4.923299      0.834815     -3.166370
  H      -2.927017     -0.151528     -2.108018
  H      -8.234309     -2.544856      2.428263
  H      -6.787891     -1.667224      1.864731
  H      -7.877415     -0.930052      3.065666
  H      -5.889577     -1.688385      4.222133
  H      -8.148317     -3.688284      4.756475
  H      -8.160630     -2.017304      5.297940
  H      -6.409583     -2.364875      6.891312
  H      -5.755511     -3.718714      5.974872
  H      -7.788650     -5.670682      5.666381
  H      -8.780236     -7.354671      7.146323
  H      -8.425651     -8.934366      8.643246
  H      -9.373334    -10.652073     10.139098
  H     -10.515196     -9.989956     12.256708
  H     -10.714285     -7.578597     12.833903
  H      -9.820584     -5.858279     11.310281
  H      -8.018231     -4.835694     10.533706
  H      -7.077094     -3.123024      9.033621
  H      -0.896051     -4.405846      6.015723
  H      -0.944038     -4.401818      7.796874
  H      -1.217408     -5.913933      6.907102
  H      -2.970827     -3.402456      6.769044
  H      -3.674073     -4.070169      8.799410
  H      -4.737663     -5.057545      7.821002
  H      -2.181340     -5.988432      9.233377
  H      -3.164123     -7.033903      8.213115
  H      -3.506460     -4.763245     11.183085
  H      -5.029789     -5.240584     13.059276
  H      -6.496833     -9.425435     13.301457
  H      -8.107384     -9.876220     15.124886
  H      -9.361617     -7.989974     16.193892
  H      -8.981670     -5.647173     15.408148
  H      -7.380258     -5.204512     13.572258
  H      -6.489679     -8.700541     11.050082
  H      -4.956033     -8.225232      9.177763
  N      -3.429343     -1.928182      4.649357
  H      -2.469580     -1.570873      4.731403
  H      -3.962288     -1.517146      5.410135
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.034866015965
  N      -2.419094     -3.977769      2.545815
  C      -2.414446     -5.153776      1.682540
  C      -3.010604     -6.334998      2.431471
  N      -4.257808     -5.925559      3.113370
  C      -5.391741     -5.744003      2.180751
  C      -6.413482     -4.791568      2.776977
  N      -5.733049     -3.638680      3.359100
  Mo     -3.844433     -3.894461      3.948896
  N      -3.545632     -5.012315      5.565074
  C      -3.693763     -6.462347      5.452706
  C      -4.591989     -6.791561      4.266842
  H      -4.173434     -6.886954      6.351499
  H      -2.713180     -6.972438      5.353409
  H      -5.631250     -6.569381      4.537661
  H      -4.527629     -7.860616      3.990993
  H      -7.105333     -4.493574      1.974895
  H      -7.032884     -5.326949      3.523298
  H      -4.982196     -5.303448      1.264398
  H      -5.849861     -6.716948      1.922088
  H      -1.392124     -5.432278      1.378844
  H      -2.973446     -4.977008      0.742967
  H      -2.312780     -6.656071      3.214240
  H      -3.192714     -7.191672      1.758765
  C      -0.472725     -2.978114      1.323509
  C      -1.855937     -2.759604      1.943108
  C      -2.854663     -2.116188      0.963403
  C      -2.512125     -0.665494      0.585424
  C      -3.682885      0.027692     -0.055312
  C      -4.761555      0.470082      0.732984
  C      -5.880172      1.058432      0.159247
  C      -5.967478      1.231388     -1.230552
  C      -7.156307      1.858953     -1.839367
  C      -7.028617      2.680660     -2.963372
  C      -8.145297      3.268388     -3.543322
  C      -9.419765      3.047501     -3.011875
  C      -9.562715      2.233154     -1.895438
  C      -8.446295      1.647094     -1.314314
  C      -4.886642      0.790649     -2.019389
  C      -3.768134      0.199195     -1.440350
  C      -7.430228     -1.947935      2.628823
  C      -6.612268     -2.537677      3.789600
  C      -7.529527     -2.936674      4.972362
  C      -6.733278     -3.324407      6.235115
  C      -7.377110     -4.315422      7.169206
  C      -7.825170     -5.572315      6.691051
  C      -8.361021     -6.523436      7.550688
  C      -8.471472     -6.266601      8.938024
  C      -9.029735     -7.287509      9.849082
  C      -8.881550     -8.667503      9.569770
  C      -9.384017     -9.639932     10.437332
  C     -10.045406     -9.257135     11.609315
  C     -10.204622     -7.890356     11.900247
  C      -9.706925     -6.919207     11.028144
  C      -8.018590     -5.010042      9.421794
  C      -7.486660     -4.060001      8.553748
  C      -1.432564     -4.820949      6.906803
  C      -2.937937     -4.505794      6.817703
  C      -3.726734     -4.903495      8.095466
  C      -3.213296     -6.113620      8.899453
  C      -4.107324     -6.416185     10.069981
  C      -4.174989     -5.534005     11.161344
  C      -5.043149     -5.780070     12.216031
  C      -5.877606     -6.927704     12.223947
  C      -6.820937     -7.185716     13.324400
  C      -7.107342     -8.489546     13.745156
  C      -8.013134     -8.734922     14.767368
  C      -8.650519     -7.683340     15.396862
  C      -8.372756     -6.380813     14.991568
  C      -7.470293     -6.135975     13.966077
  C      -5.798807     -7.815958     11.141454
  C      -4.935398     -7.562424     10.084044
  H       0.197624     -3.479630      2.036954
  H      -0.021403     -2.012389      1.054335
  H      -0.523136     -3.586160      0.406966
  H      -1.734778     -2.042551      2.770545
  H      -3.839324     -2.123418      1.460138
  H      -2.953312     -2.725062      0.046842
  H      -1.640441     -0.633678     -0.087579
  H      -2.230838     -0.124873      1.508102
  H      -4.714664      0.351871      1.817683
  H      -6.691586      1.418054      0.802608
  H      -6.034760      2.879483     -3.373816
  H      -8.020382      3.909983     -4.410542
  H     -10.293133      3.506318     -3.467721
  H     -10.552925      2.045004     -1.478589
  H      -8.571440      0.991065     -0.458708
  H      -4.935279      0.891058     -3.104977
  H      -2.944974     -0.145157     -2.079057
  H      -8.235288     -2.624408      2.299617
  H      -6.778097     -1.732375      1.765133
  H      -7.904223     -1.005832      2.944985
  H      -5.931297     -1.744604      4.139898
  H      -8.176885     -3.771296      4.654860
  H      -8.213371     -2.097074      5.198753
  H      -6.459628     -2.417178      6.798686
  H      -5.778543     -3.779988      5.890815
  H      -7.754069     -5.812538      5.616824
  H      -8.718528     -7.482469      7.133839
  H      -8.333330     -8.984125      8.676313
  H      -9.243975    -10.706443     10.202961
  H     -10.426480    -10.017814     12.296684
  H     -10.709196     -7.579023     12.819392
  H      -9.851707     -5.856078     11.262042
  H      -8.051889     -4.789235     10.498716
  H      -7.128781     -3.100184      8.962168
  H      -0.914216     -4.412285      6.022772
  H      -0.987562     -4.368118      7.812371
  H      -1.233436     -5.901785      6.944944
  H      -3.030399     -3.412065      6.729331
  H      -3.735559     -4.033271      8.779080
  H      -4.782882     -5.067098      7.818923
  H      -2.192992     -5.904115      9.261094
  H      -3.142161     -7.010555      8.262392
  H      -3.532081     -4.638523     11.186239
  H      -5.064143     -5.083922     13.060914
  H      -6.605356     -9.316213     13.265862
  H      -8.219919     -9.755950     15.078666
  H      -9.359080     -7.874575     16.198633
  H      -8.870971     -5.552299     15.472035
  H      -7.279645     -5.116668     13.637035
  H      -6.453125     -8.700162     11.108126
  H      -4.911168     -8.261379      9.239632
  N      -3.489905     -1.976049      4.630016
  H      -2.548297     -1.599529      4.730861
  H      -4.052174     -1.575701      5.414898
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.037399883203
  N      -2.420721     -3.973752      2.534644
  C      -2.425138     -5.139377      1.654702
  C      -3.012463     -6.330878      2.399944
  N      -4.251570     -5.928300      3.107469
  C      -5.400386     -5.736091      2.190249
  C      -6.418178     -4.786113      2.814101
  N      -5.728764     -3.641583      3.402059
  Mo     -3.826609     -3.905271      3.957319
  N      -3.498628     -5.041392      5.553008
  C      -3.649285     -6.489584      5.432537
  C      -4.567910     -6.807457      4.256702
  H      -4.113394     -6.923242      6.337679
  H      -2.670361     -7.000698      5.310990
  H      -5.605032     -6.595829      4.550495
  H      -4.502061     -7.873372      3.968492
  H      -7.124181     -4.476652      2.022800
  H      -7.028214     -5.330228      3.564962
  H      -5.006472     -5.284028      1.269795
  H      -5.861408     -6.706554      1.926073
  H      -1.405219     -5.416461      1.333673
  H      -2.996849     -4.951820      0.722596
  H      -2.299847     -6.662013      3.168086
  H      -3.202266     -7.179678      1.718137
  C      -0.474915     -2.945551      1.328085
  C      -1.859265     -2.746274      1.952297
  C      -2.855882     -2.079543      0.984315
  C      -2.520780     -0.623336      0.649779
  C      -3.685862      0.080132     -0.002310
  C      -4.785668      0.485612      0.768380
  C      -5.909540      1.059445      0.179255
  C      -5.978835      1.259536     -1.208422
  C      -7.182292      1.853779     -1.836239
  C      -7.080524      2.690927     -2.956786
  C      -8.215651      3.247277     -3.549916
  C      -9.480066      2.978117     -3.037008
  C      -9.597213      2.148915     -1.923928
  C      -8.462493      1.593237     -1.330451
  C      -4.872055      0.868037     -1.976963
  C      -3.749414      0.286904     -1.383309
  C      -7.430390     -1.944973      2.712160
  C      -6.596700     -2.544128      3.853331
  C      -7.501208     -2.952752      5.038182
  C      -6.697675     -3.357265      6.282437
  C      -7.343487     -4.359225      7.200742
  C      -7.812917     -5.594449      6.714980
  C      -8.359664     -6.550076      7.564133
  C      -8.461232     -6.318279      8.947158
  C      -9.048774     -7.331450      9.850115
  C      -8.928035     -8.707938      9.570982
  C      -9.467483     -9.666960     10.429935
  C     -10.142130     -9.273151     11.590748
  C     -10.273266     -7.909938     11.880829
  C      -9.734426     -6.952770     11.020068
  C      -7.980978     -5.087561      9.437008
  C      -7.437250     -4.132787      8.579959
  C      -1.370786     -4.885741      6.852290
  C      -2.867416     -4.551758      6.791754
  C      -3.641494     -4.953326      8.077816
  C      -3.145441     -6.177375      8.871260
  C      -4.050027     -6.466731     10.039441
  C      -4.124843     -5.581668     11.135565
  C      -5.018969     -5.788016     12.182069
  C      -5.871432     -6.901598     12.180376
  C      -6.845888     -7.106765     13.275585
  C      -7.138022     -8.405024     13.745644
  C      -8.066765     -8.598591     14.766808
  C      -8.728056     -7.498791     15.343052
  C      -8.447796     -6.201032     14.886582
  C      -7.517068     -6.009238     13.866194
  C      -5.777603     -7.807238     11.094787
  C      -4.890554     -7.586545     10.043603
  H       0.195716     -3.461849      2.027252
  H      -0.026025     -1.976211      1.084027
  H      -0.523861     -3.528353      0.400405
  H      -1.737520     -2.047387      2.792211
  H      -3.841644     -2.101017      1.469535
  H      -2.946098     -2.660978      0.055830
  H      -1.637672     -0.570881      0.001629
  H      -2.269121     -0.110484      1.589307
  H      -4.753793      0.343516      1.850187
  H      -6.742220      1.379435      0.806898
  H      -6.095346      2.928645     -3.352253
  H      -8.110947      3.901637     -4.414233
  H     -10.368415      3.413901     -3.502039
  H     -10.580936      1.925050     -1.518105
  H      -8.568203      0.926622     -0.475454
  H      -4.904559      0.991377     -3.060329
  H      -2.908318     -0.025599     -2.008293
  H      -8.240612     -2.619919      2.394311
  H      -6.795837     -1.729020      1.839975
  H      -7.895260     -1.004603      3.040891
  H      -5.910449     -1.756091      4.204011
  H      -8.155984     -3.780128      4.721037
  H      -8.175261     -2.115525      5.278274
  H      -6.420963     -2.460174      6.857146
  H      -5.747037     -3.806312      5.929602
  H      -7.758030     -5.809252      5.645310
  H      -8.737591     -7.487876      7.142485
  H      -8.375088     -9.031282      8.684467
  H      -9.350121    -10.730102     10.196245
  H     -10.555919    -10.022476     12.269512
  H     -10.789781     -7.589461     12.789179
  H      -9.857651     -5.891278     11.252672
  H      -8.004695     -4.889599     10.509205
  H      -7.061663     -3.190322      8.994752
  H      -0.868836     -4.476480      5.962223
  H      -0.904593     -4.442888      7.746182
  H      -1.185480     -5.967497      6.885521
  H      -2.943935     -3.458859      6.711970
  H      -3.631461     -4.093158      8.764452
  H      -4.698697     -5.100491      7.811447
  H      -2.123073     -5.987006      9.232170
  H      -3.090896     -7.067148      8.229961
  H      -3.470674     -4.710153     11.168653
  H      -5.047832     -5.083233     13.029949
  H      -6.615373     -9.269345     13.310315
  H      -8.274596     -9.616082     15.119435
  H      -9.456446     -7.649938     16.142183
  H      -8.965156     -5.335368     15.324820
  H      -7.322227     -4.995093     13.497065
  H      -6.446041     -8.663806     11.051326
  H      -4.862747     -8.285453      9.195465
  N      -3.460024     -1.996294      4.654659
  H      -2.515281     -1.620301      4.740298
  H      -4.012193     -1.577371      5.389005
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.036619410988
  N      -2.402236     -3.945612      2.543064
  C      -2.424402     -5.124186      1.676737
  C      -3.020387     -6.301709      2.439783
  N      -4.253863     -5.881526      3.151480
  C      -5.411286     -5.690352      2.242341
  C      -6.414438     -4.729445      2.869029
  N      -5.707799     -3.586663      3.438743
  Mo     -3.799451     -3.853809      3.978810
  N      -3.487296     -4.980821      5.584705
  C      -3.650257     -6.424288      5.479968
  C      -4.575435     -6.746999      4.312103
  H      -4.115047     -6.841281      6.391232
  H      -2.676704     -6.942158      5.365030
  H      -5.609966     -6.517358      4.607148
  H      -4.526197     -7.815332      4.034729
  H      -7.129170     -4.420271      2.080881
  H      -7.023456     -5.260536      3.631590
  H      -5.017994     -5.250205      1.314136
  H      -5.884654     -6.657562      1.993269
  H      -1.405357     -5.411971      1.350592
  H      -3.002266     -4.942163      0.744292
  H      -2.306253     -6.629870      3.209973
  H      -3.224814     -7.158263      1.769420
  C      -0.462000     -2.955702      1.294670
  C      -1.836608     -2.727398      1.933466
  C      -2.837095     -2.076641      0.959113
  C      -2.492365     -0.626128      0.562311
  C      -3.673676      0.036475     -0.089991
  C      -4.756325      0.466456      0.691343
  C      -5.889116      1.023467      0.102501
  C      -5.983899      1.176090     -1.298666
  C      -7.185505      1.772435     -1.923514
  C      -7.087378      2.596062     -3.066744
  C      -8.229178      3.164338     -3.643290
  C      -9.495855      2.925532     -3.090533
  C      -9.609167      2.107848     -1.956828
  C      -8.466466      1.538356     -1.382745
  C      -4.895814      0.750148     -2.078528
  C      -3.764632      0.189872     -1.484182
  C      -7.409097     -1.888688      2.761501
  C      -6.567202     -2.481888      3.893576
  C      -7.461509     -2.869103      5.085471
  C      -6.661288     -3.271518      6.326419
  C      -7.337145     -4.264677      7.234527
  C      -7.834935     -5.463603      6.734054
  C      -8.399045     -6.425450      7.569243
  C      -8.477945     -6.240155      8.954987
  C      -9.062479     -7.265954      9.845310
  C      -8.984858     -8.626916      9.533738
  C      -9.527692     -9.587691     10.381038
  C     -10.157890     -9.211439     11.566491
  C     -10.240967     -7.866858     11.890465
  C      -9.703486     -6.907913     11.040679
  C      -7.974393     -5.044624      9.456611
  C      -7.425229     -4.075407      8.614037
  C      -1.370779     -4.829877      6.889744
  C      -2.865387     -4.502771      6.827103
  C      -3.658650     -4.923888      8.090926
  C      -3.182102     -6.157278      8.877149
  C      -4.114431     -6.454631     10.029871
  C      -4.185853     -5.605772     11.142655
  C      -5.068780     -5.863789     12.192681
  C      -5.912293     -6.986228     12.179520
  C      -6.856621     -7.257850     13.287178
  C      -7.118614     -8.566461     13.717067
  C      -8.016096     -8.819744     14.757354
  C      -8.675340     -7.766635     15.389122
  C      -8.427948     -6.459649     14.971496
  C      -7.527519     -6.207959     13.933097
  C      -5.839915     -7.832328     11.069442
  C      -4.959643     -7.564705     10.015781
  H       0.214270     -3.462142      2.002342
  H      -0.005287     -1.990264      1.018057
  H      -0.529011     -3.565453      0.376986
  H      -1.697717     -2.009161      2.760291
  H      -3.819973     -2.075048      1.463366
  H      -2.943797     -2.694236      0.045909
  H      -1.622480     -0.595282     -0.118491
  H      -2.209386     -0.070245      1.477187
  H      -4.703245      0.365259      1.781946
  H      -6.704281      1.372057      0.737844
  H      -6.103040      2.814850     -3.487617
  H      -8.126457      3.809357     -4.521516
  H     -10.389915      3.372113     -3.537836
  H     -10.594512      1.907227     -1.519867
  H      -8.571278      0.883619     -0.510937
  H      -4.944815      0.838293     -3.167022
  H      -2.937715     -0.140716     -2.113486
  H      -8.223191     -2.561169      2.456669
  H      -6.787476     -1.679806      1.883898
  H      -7.868961     -0.945754      3.090962
  H      -5.870419     -1.697793      4.229086
  H      -8.120711     -3.696182      4.779472
  H      -8.128359     -2.026593      5.321235
  H      -6.364631     -2.380779      6.899858
  H      -5.724896     -3.731439      5.975973
  H      -7.789533     -5.647676      5.665748
  H      -8.798753     -7.328680      7.136543
  H      -8.468071     -8.938522      8.629960
  H      -9.447066    -10.635452     10.120905
  H     -10.571775     -9.961935     12.236812
  H     -10.720589     -7.559449     12.816581
  H      -9.791805     -5.859982     11.301256
  H      -7.980211     -4.878956     10.529642
  H      -7.028398     -3.161378      9.040657
  H      -0.865539     -4.406949      6.012406
  H      -0.913665     -4.400126      7.791787
  H      -1.181087     -5.914725      6.901955
  H      -2.945409     -3.407750      6.764385
  H      -3.661278     -4.069680      8.789511
  H      -4.710603     -5.074076      7.800361
  H      -2.160759     -5.980533      9.258483
  H      -3.120406     -7.041597      8.221795
  H      -3.528275     -4.735460     11.191551
  H      -5.078229     -5.205996     13.053718
  H      -6.599173     -9.395629     13.240630
  H      -8.197818     -9.844947     15.078044
  H      -9.378058     -7.965408     16.201696
  H      -8.943752     -5.628760     15.449646
  H      -7.360269     -5.185958     13.596588
  H      -6.506853     -8.693557     11.012899
  H      -4.937409     -8.233852      9.155617
  N      -3.404751     -1.937779      4.652605
  H      -2.445428     -1.576422      4.725599
  H      -3.938474     -1.535122      5.444175
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038496191390
  N      -2.409970     -3.958116      2.537015
  C      -2.423982     -5.129754      1.663094
  C      -3.013494     -6.315081      2.416009
  N      -4.250061     -5.905064      3.125210
  C      -5.402923     -5.712755      2.212236
  C      -6.413077     -4.759663      2.838119
  N      -5.716714     -3.615563      3.419235
  Mo     -3.811793     -3.880425      3.967912
  N      -3.489477     -5.014428      5.567609
  C      -3.648079     -6.460554      5.452183
  C      -4.569518     -6.778301      4.279726
  H      -4.113090     -6.886404      6.359567
  H      -2.672326     -6.975397      5.333236
  H      -5.604250     -6.553359      4.572053
  H      -4.515217     -7.845390      3.995694
  H      -7.122434     -4.449513      2.049079
  H      -7.022307     -5.298925      3.593301
  H      -5.008079     -5.265684      1.289316
  H      -5.869658     -6.681646      1.954744
  H      -1.404664     -5.410519      1.338142
  H      -3.000265     -4.943869      0.731991
  H      -2.301042     -6.644695      3.185694
  H      -3.210892     -7.167323      1.739580
  C      -0.476506     -2.953358      1.292657
  C      -1.850547     -2.735364      1.935492
  C      -2.858305     -2.078896      0.972341
  C      -2.518280     -0.626113      0.597415
  C      -3.694104      0.056652     -0.047015
  C      -4.776632      0.490237      0.735954
  C      -5.901596      1.064929      0.153758
  C      -5.990080      1.230217     -1.241032
  C      -7.186422      1.832231     -1.863653
  C      -7.072652      2.642560     -3.011717
  C      -8.198240      3.198323     -3.608238
  C      -9.466660      2.959427     -3.069248
  C      -9.596875      2.159214     -1.926137
  C      -8.470589      1.602711     -1.331205
  C      -4.903549      0.800752     -2.022858
  C      -3.779143      0.225037     -1.435002
  C      -7.420574     -1.914600      2.741956
  C      -6.584557     -2.518009      3.878193
  C      -7.483749     -2.924967      5.065356
  C      -6.679472     -3.326862      6.310343
  C      -7.335600     -4.325983      7.226708
  C      -7.796590     -5.559537      6.731401
  C      -8.352914     -6.516918      7.574396
  C      -8.470012     -6.288682      8.962461
  C      -9.057141     -7.308681      9.857640
  C      -8.929862     -8.681862      9.573415
  C      -9.470057     -9.645374     10.424378
  C     -10.149528     -9.259859     11.584376
  C     -10.285907     -7.901262     11.880090
  C      -9.749243     -6.939334     11.026417
  C      -8.000538     -5.058710      9.461502
  C      -7.448827     -4.101227      8.610224
  C      -1.366455     -4.873018      6.868575
  C      -2.859329     -4.532161      6.808196
  C      -3.642721     -4.932890      8.085010
  C      -3.160712     -6.161214      8.876675
  C      -4.075776     -6.451299     10.039101
  C      -4.140628     -5.584957     11.138640
  C      -5.027016     -5.817013     12.187622
  C      -5.879520     -6.935498     12.184655
  C      -6.842626     -7.172199     13.281262
  C      -7.133295     -8.470153     13.722866
  C      -8.063253     -8.691007     14.740836
  C      -8.726597     -7.617157     15.339553
  C      -8.446301     -6.320612     14.912492
  C      -7.514039     -6.101299     13.895840
  C      -5.803862     -7.809428     11.092639
  C      -4.923512     -7.565517     10.039678
  H       0.201954     -3.465327      1.991760
  H      -0.023301     -1.986548      1.026672
  H      -0.543341     -3.551735      0.370213
  H      -1.712965     -2.025256      2.767546
  H      -3.838989     -2.086337      1.477983
  H      -2.966544     -2.682601      0.052854
  H      -1.647321     -0.589656     -0.077039
  H      -2.238552     -0.085699      1.520131
  H      -4.729649      0.375090      1.821954
  H      -6.717497      1.414051      0.790510
  H      -6.083870      2.854323     -3.428911
  H      -8.082863      3.828652     -4.496135
  H     -10.346714      3.392465     -3.537000
  H     -10.582913      1.957851     -1.502105
  H      -8.585747      0.956362     -0.456172
  H      -4.950875      0.896421     -3.109503
  H      -2.952758     -0.110591     -2.067450
  H      -8.230373     -2.587162      2.419737
  H      -6.787974     -1.690923      1.871067
  H      -7.887553     -0.976754      3.078028
  H      -5.894480     -1.732625      4.227179
  H      -8.136463     -3.754961      4.749538
  H      -8.160065     -2.087939      5.306535
  H      -6.395700     -2.430728      6.884254
  H      -5.734400     -3.778184      5.956297
  H      -7.723506     -5.775764      5.658194
  H      -8.722458     -7.453220      7.145034
  H      -8.372746     -9.000280      8.688949
  H      -9.347767    -10.704997     10.186535
  H     -10.561693    -10.013030     12.257850
  H     -10.805232     -7.587238     12.787766
  H      -9.877777     -5.881442     11.263671
  H      -8.037156     -4.860618     10.538680
  H      -7.078028     -3.161907      9.032005
  H      -0.861357     -4.465196      5.982637
  H      -0.900417     -4.436883      7.763759
  H      -1.186107     -5.957666      6.895462
  H      -2.931135     -3.437429      6.733134
  H      -3.629757     -4.073710      8.773398
  H      -4.698633     -5.073737      7.812274
  H      -2.138029     -5.980181      9.245423
  H      -3.106130     -7.050420      8.230664
  H      -3.481577     -4.712886     11.175108
  H      -5.042127     -5.135071     13.037708
  H      -6.613246     -9.314350     13.268704
  H      -8.271042     -9.707743     15.069518
  H      -9.457549     -7.789618     16.134189
  H      -8.965973     -5.473975     15.366072
  H      -7.323636     -5.086704     13.548327
  H      -6.475444     -8.668513     11.046941
  H      -4.904067     -8.249711      9.189315
  N      -3.432927     -1.967861      4.655659
  H      -2.481716     -1.597057      4.733582
  H      -3.979768     -1.552082      5.408378
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.037311443812
  N      -2.411499     -3.970178      2.545658
  C      -2.414760     -5.140898      1.674409
  C      -3.011601     -6.325250      2.420011
  N      -4.252077     -5.914811      3.113983
  C      -5.391404     -5.723490      2.189955
  C      -6.406462     -4.768206      2.799980
  N      -5.717022     -3.623131      3.386768
  Mo     -3.825782     -3.889583      3.956571
  N      -3.508960     -5.020442      5.559786
  C      -3.665809     -6.467635      5.441649
  C      -4.579427     -6.785536      4.263619
  H      -4.136224     -6.895639      6.343640
  H      -2.690321     -6.982896      5.326749
  H      -5.615007     -6.564431      4.550157
  H      -4.520761     -7.853294      3.981124
  H      -7.103110     -4.462090      2.003920
  H      -7.023351     -5.306104      3.546298
  H      -4.989300     -5.277765      1.272989
  H      -5.854837     -6.693113      1.926321
  H      -1.396026     -5.422776      1.362943
  H      -2.977963     -4.957537      0.739272
  H      -2.307581     -6.653462      3.194350
  H      -3.198987     -7.177501      1.742606
  C      -0.460474     -2.955117      1.340113
  C      -1.846868     -2.748533      1.955783
  C      -2.839077     -2.092620      0.977597
  C      -2.505587     -0.638628      0.626968
  C      -3.673354      0.055394     -0.027461
  C      -4.772437      0.459870      0.744018
  C      -5.899282      1.024448      0.154486
  C      -5.972731      1.218005     -1.234027
  C      -7.180636      1.810538     -1.856642
  C      -7.089804      2.661231     -2.964381
  C      -8.235818      3.230430     -3.535713
  C      -9.500149      2.959070     -3.014559
  C      -9.604730      2.112408     -1.918308
  C      -8.459405      1.544652     -1.346015
  C      -4.866804      0.827406     -2.004207
  C      -3.741221      0.253536     -1.410169
  C      -7.408000     -1.920806      2.676486
  C      -6.584026     -2.519522      3.827255
  C      -7.498971     -2.918194      5.010659
  C      -6.703331     -3.323815      6.263866
  C      -7.358021     -4.315199      7.188920
  C      -7.853692     -5.539906      6.712118
  C      -8.403480     -6.488004      7.566976
  C      -8.477586     -6.261366      8.945846
  C      -9.058594     -7.273538      9.853506
  C      -8.949068     -8.650942      9.569897
  C      -9.478609     -9.611835     10.434126
  C     -10.131165     -9.218757     11.605159
  C     -10.250646     -7.854093     11.900407
  C      -9.721902     -6.894972     11.033730
  C      -7.973420     -5.039714      9.427268
  C      -7.431427     -4.089876      8.564974
  C      -1.389171     -4.864054      6.887054
  C      -2.888953     -4.528071      6.807769
  C      -3.676719     -4.928550      8.088947
  C      -3.175426     -6.150026      8.882799
  C      -4.078641     -6.454662     10.046141
  C      -4.156601     -5.579477     11.143453
  C      -5.044113     -5.809212     12.186984
  C      -5.886406     -6.937810     12.179590
  C      -6.846019     -7.176734     13.274256
  C      -7.117672     -8.487340     13.724864
  C      -8.018368     -8.715200     14.753815
  C      -8.670613     -7.639297     15.358223
  C      -8.413322     -6.329135     14.919758
  C      -7.511667     -6.102601     13.890550
  C      -5.791893     -7.829271     11.092361
  C      -4.911460     -7.586178     10.044333
  H       0.206010     -3.465655      2.047332
  H      -0.010354     -1.987745      1.089322
  H      -0.505284     -3.547226      0.417135
  H      -1.728828     -2.041108      2.789306
  H      -3.825084     -2.110701      1.460834
  H      -2.926025     -2.684129      0.055779
  H      -1.624136     -0.590885     -0.024258
  H      -2.252282     -0.115323      1.560626
  H      -4.737239      0.324622      1.827266
  H      -6.731240      1.345090      0.783082
  H      -6.106346      2.904613     -3.361031
  H      -8.141739      3.899208     -4.385894
  H     -10.398173      3.408071     -3.459849
  H     -10.588457      1.887495     -1.505552
  H      -8.555887      0.868352     -0.500082
  H      -4.902541      0.946019     -3.088583
  H      -2.900481     -0.058931     -2.035953
  H      -8.218846     -2.593944      2.354700
  H      -6.764200     -1.709216      1.807969
  H      -7.873437     -0.977577      2.998044
  H      -5.896086     -1.732208      4.177160
  H      -8.156274     -3.743234      4.692887
  H      -8.171303     -2.075869      5.244058
  H      -6.422779     -2.425241      6.834828
  H      -5.749876     -3.781185      5.918771
  H      -7.818973     -5.750951      5.645511
  H      -8.802083     -7.418147      7.153321
  H      -8.411548     -8.973430      8.675419
  H      -9.369345    -10.676510     10.196891
  H     -10.536555     -9.969817     12.288647
  H     -10.749012     -7.534549     12.817989
  H      -9.834056     -5.832262     11.270922
  H      -7.975182     -4.847863     10.495364
  H      -7.035188     -3.155805      8.972509
  H      -0.872011     -4.456233      6.000169
  H      -0.932040     -4.420661      7.790612
  H      -1.206775     -5.946437      6.922268
  H      -2.964569     -3.434888      6.726151
  H      -3.676031     -4.066865      8.778067
  H      -4.733685     -5.081690      7.814020
  H      -2.156594     -5.950414      9.249231
  H      -3.108953     -7.037511      8.239143
  H      -3.508381     -4.699471     11.181342
  H      -5.074209     -5.114717     13.037315
  H      -6.598029     -9.333664     13.268858
  H      -8.208167     -9.742488     15.092648
  H      -9.374257     -7.817433     16.165469
  H      -8.923268     -5.482459     15.381137
  H      -7.331544     -5.079016     13.537646
  H      -6.451939     -8.697708     11.045243
  H      -4.879776     -8.278760      9.194845
  N      -3.457420     -1.978476      4.648421
  H      -2.512388     -1.604081      4.736025
  H      -4.001160     -1.577409      5.426227
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038859498613
  N      -2.403301     -3.958248      2.538419
  C      -2.414873     -5.128968      1.664428
  C      -3.001204     -6.315895      2.417709
  N      -4.237748     -5.908861      3.127662
  C      -5.391322     -5.718011      2.215942
  C      -6.403756     -4.767108      2.843014
  N      -5.708841     -3.622226      3.423484
  Mo     -3.803356     -3.884366      3.969607
  N      -3.473903     -5.016290      5.567764
  C      -3.629203     -6.463262      5.452524
  C      -4.553612     -6.782108      4.282434
  H      -4.090643     -6.891760      6.360821
  H      -2.652286     -6.976156      5.329829
  H      -5.587959     -6.559747      4.578194
  H      -4.497912     -7.849364      3.998856
  H      -7.114550     -4.458554      2.054770
  H      -7.011090     -5.308233      3.598711
  H      -4.999144     -5.269005      1.292797
  H      -5.856058     -6.687683      1.957590
  H      -1.395774     -5.407475      1.338595
  H      -2.992021     -4.944658      0.734041
  H      -2.286960     -6.643789      3.186088
  H      -3.196114     -7.168307      1.741297
  C      -0.473404     -2.941427      1.297614
  C      -1.850084     -2.733229      1.937046
  C      -2.859910     -2.083190      0.971261
  C      -2.526921     -0.629806      0.597124
  C      -3.702991      0.049293     -0.052257
  C      -4.791698      0.472211      0.726544
  C      -5.917834      1.042397      0.141291
  C      -6.001085      1.216599     -1.251767
  C      -7.198320      1.822319     -1.873495
  C      -7.086325      2.648936     -3.002966
  C      -8.215816      3.220202     -3.587524
  C      -9.485763      2.978932     -3.055865
  C      -9.613294      2.159623     -1.934207
  C      -8.483448      1.588357     -1.350258
  C      -4.908194      0.798326     -2.029936
  C      -3.783033      0.224468     -1.439418
  C      -7.410899     -1.921795      2.745337
  C      -6.575039     -2.524344      3.881470
  C      -7.474058     -2.930972      5.068959
  C      -6.669144     -3.336402      6.311835
  C      -7.326231     -4.334702      7.227988
  C      -7.808718     -5.557613      6.735911
  C      -8.371106     -6.510207      7.580266
  C      -8.471639     -6.288474      8.965410
  C      -9.069630     -7.300467      9.862568
  C      -8.963560     -8.674318      9.578918
  C      -9.514970     -9.629864     10.432083
  C     -10.185586     -9.235119     11.592790
  C     -10.300529     -7.875396     11.887982
  C      -9.751269     -6.921654     11.032756
  C      -7.978223     -5.070887      9.461035
  C      -7.422202     -4.117126      8.608881
  C      -1.351617     -4.868820      6.874855
  C      -2.846610     -4.529520      6.809389
  C      -3.632308     -4.930261      8.086707
  C      -3.147150     -6.157401      8.879956
  C      -4.066522     -6.452111     10.037700
  C      -4.141209     -5.584601     11.139379
  C      -5.034568     -5.815978     12.182299
  C      -5.886133     -6.934325     12.170705
  C      -6.854021     -7.171440     13.263287
  C      -7.142759     -8.473747     13.704697
  C      -8.067275     -8.696432     14.724530
  C      -8.726756     -7.621107     15.326479
  C      -8.450292     -6.319841     14.898431
  C      -7.523834     -6.098669     13.879583
  C      -5.799434     -7.811895     11.077019
  C      -4.911481     -7.569111     10.030076
  H       0.206791     -3.449062      1.998009
  H      -0.026488     -1.971888      1.033215
  H      -0.534558     -3.539545      0.375699
  H      -1.718661     -2.021937      2.768183
  H      -3.840156     -2.095445      1.475315
  H      -2.964356     -2.686754      0.052528
  H      -1.653512     -0.588499     -0.072272
  H      -2.255436     -0.090271      1.521336
  H      -4.748278      0.352486      1.812297
  H      -6.738638      1.384199      0.775817
  H      -6.097230      2.865803     -3.411226
  H      -8.102909      3.866211     -4.457977
  H     -10.369657      3.426575     -3.512796
  H     -10.601000      1.957106     -1.514957
  H      -8.597374      0.930377     -0.488874
  H      -4.950976      0.902058     -3.115592
  H      -2.951315     -0.102266     -2.069104
  H      -8.219590     -2.595551      2.423630
  H      -6.777951     -1.698383      1.874743
  H      -7.878441     -0.984489      3.080750
  H      -5.885364     -1.738735      4.229817
  H      -8.128523     -3.759341      4.753471
  H      -8.148373     -2.093721      5.311473
  H      -6.385344     -2.441292      6.886828
  H      -5.722872     -3.787260      5.958179
  H      -7.752647     -5.765612      5.665012
  H      -8.760663     -7.436239      7.154648
  H      -8.414526     -8.999083      8.693069
  H      -9.409546    -10.690282     10.194812
  H     -10.607616     -9.981881     12.267454
  H     -10.813015     -7.554218     12.796149
  H      -9.861996     -5.862521     11.269630
  H      -8.001159     -4.880311     10.535347
  H      -7.034543     -3.185842      9.028161
  H      -0.843860     -4.461967      5.988397
  H      -0.887869     -4.429498      7.771539
  H      -1.170448     -5.953070      6.904698
  H      -2.919965     -3.435105      6.732265
  H      -3.624169     -4.069777      8.775816
  H      -4.688629     -5.074903      7.811272
  H      -2.126912     -5.971243      9.253706
  H      -3.085689     -7.045511      8.233235
  H      -3.483623     -4.712960     11.182485
  H      -5.056788     -5.133453     13.035006
  H      -6.623150     -9.319325     13.249343
  H      -8.272429     -9.716782     15.054034
  H      -9.452066     -7.795194     16.123713
  H      -8.966723     -5.472487     15.355256
  H      -7.333486     -5.080985     13.532951
  H      -6.468551     -8.671973     11.025014
  H      -4.883704     -8.254729      9.177924
  N      -3.428616     -1.971890      4.658409
  H      -2.480306     -1.596844      4.732457
  H      -3.972232     -1.564293      5.424293
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038406013039
  N      -2.385922     -3.955586      2.537404
  C      -2.410240     -5.126481      1.661219
  C      -3.013766     -6.306528      2.408593
  N      -4.246257     -5.884524      3.115409
  C      -5.394432     -5.677297      2.201133
  C      -6.393271     -4.714472      2.828188
  N      -5.685903     -3.580113      3.416204
  Mo     -3.788809     -3.866156      3.965377
  N      -3.479054     -5.012415      5.561062
  C      -3.654148     -6.453877      5.438835
  C      -4.577448     -6.756354      4.265052
  H      -4.123548     -6.876262      6.343374
  H      -2.686708     -6.979188      5.318094
  H      -5.608632     -6.519494      4.557410
  H      -4.536540     -7.822880      3.977016
  H      -7.096876     -4.394719      2.039128
  H      -7.009409     -5.248632      3.578489
  H      -4.993856     -5.231955      1.281914
  H      -5.871248     -6.640141      1.937833
  H      -1.394243     -5.417860      1.337883
  H      -2.982183     -4.933717      0.730262
  H      -2.306693     -6.644896      3.178487
  H      -3.218152     -7.155793      1.729478
  C      -0.448581     -2.958351      1.293435
  C      -1.821130     -2.735703      1.937372
  C      -2.826657     -2.073836      0.976689
  C      -2.491134     -0.619839      0.610386
  C      -3.674335      0.063117     -0.027738
  C      -4.761915      0.472373      0.759969
  C      -5.900742      1.029767      0.181064
  C      -5.998074      1.204814     -1.214711
  C      -7.217167      1.771773     -1.836170
  C      -7.143645      2.597111     -2.983832
  C      -8.293661      3.118721     -3.577034
  C      -9.545055      2.827515     -3.037865
  C      -9.634758      2.011603     -1.895660
  C      -8.484655      1.490147     -1.303417
  C      -4.903998      0.807064     -1.999959
  C      -3.766099      0.245626     -1.415783
  C      -7.371605     -1.856243      2.741295
  C      -6.543548     -2.474968      3.877174
  C      -7.451094     -2.878654      5.059788
  C      -6.654716     -3.293018      6.306061
  C      -7.325092     -4.285417      7.220433
  C      -7.803968     -5.508513      6.724705
  C      -8.370588     -6.461088      7.566418
  C      -8.477378     -6.239507      8.952519
  C      -9.073422     -7.255294      9.846255
  C      -8.965924     -8.627761      9.557960
  C      -9.517604     -9.586296     10.406863
  C     -10.187857     -9.195985     11.568977
  C     -10.303485     -7.837919     11.869074
  C      -9.755646     -6.881003     11.017368
  C      -7.991042     -5.019578      9.452186
  C      -7.431876     -4.065077      8.602648
  C      -1.361403     -4.901488      6.875530
  C      -2.850663     -4.544175      6.807843
  C      -3.647064     -4.945259      8.079919
  C      -3.174828     -6.177594      8.871677
  C      -4.096787     -6.468010     10.028747
  C      -4.171720     -5.597052     11.127042
  C      -5.060611     -5.832344     12.172220
  C      -5.905825     -6.958913     12.166913
  C      -6.863205     -7.205419     13.264391
  C      -7.137182     -8.510225     13.709510
  C      -8.046242     -8.741798     14.738313
  C      -8.705112     -7.672771     15.344744
  C      -8.444362     -6.369218     14.912346
  C      -7.533120     -6.138955     13.884692
  C      -5.822232     -7.835223     11.075704
  C      -4.939354     -7.587899     10.025984
  H       0.226220     -3.476294      1.989277
  H       0.009461     -1.994071      1.032050
  H      -0.517859     -3.551912      0.369298
  H      -1.680638     -2.027936      2.770245
  H      -3.806960     -2.084376      1.479985
  H      -2.933732     -2.672019      0.055850
  H      -1.621230     -0.577419     -0.064718
  H      -2.212863     -0.085791      1.536597
  H      -4.710283      0.344529      1.845812
  H      -6.723473      1.352011      0.819708
  H      -6.168933      2.849885     -3.400628
  H      -8.210347      3.762249     -4.463958
  H     -10.444375      3.234249     -3.502932
  H     -10.607550      1.770167     -1.470483
  H      -8.567787      0.831784     -0.428297
  H      -4.958319      0.908436     -3.088280
  H      -2.936099     -0.072407     -2.052539
  H      -8.186332     -2.521318      2.411734
  H      -6.734034     -1.630791      1.874313
  H      -7.833080     -0.916952      3.081372
  H      -5.844966     -1.697644      4.230891
  H      -8.110739     -3.700799      4.739764
  H      -8.120182     -2.037182      5.301762
  H      -6.362995     -2.401203      6.881574
  H      -5.711405     -3.754072      5.955273
  H      -7.736983     -5.719798      5.652546
  H      -8.753779     -7.389681      7.137978
  H      -8.416989     -8.949108      8.671096
  H      -9.411603    -10.645534     10.165836
  H     -10.609331     -9.945186     12.240612
  H     -10.816185     -7.520211     12.778110
  H      -9.867538     -5.822894     11.257658
  H      -8.020886     -4.827768     10.527646
  H      -7.047875     -3.132799      9.024677
  H      -0.845607     -4.493936      5.992633
  H      -0.894604     -4.475340      7.776886
  H      -1.194758     -5.987579      6.898951
  H      -2.909459     -3.449489      6.737554
  H      -3.634976     -4.089118      8.772520
  H      -4.702640     -5.080625      7.799422
  H      -2.154418     -5.999771      9.247047
  H      -3.117821     -7.064631      8.224135
  H      -3.517130     -4.720302     11.166068
  H      -5.082427     -5.147977     13.022243
  H      -6.616298     -9.351089     13.251703
  H      -8.238558     -9.764153     15.071510
  H      -9.417430     -7.854038     16.149276
  H      -8.960250     -5.526742     15.372547
  H      -7.354151     -5.119536     13.535464
  H      -6.487448     -8.700650     11.028724
  H      -4.911491     -8.275941      9.176812
  N      -3.389772     -1.960646      4.661095
  H      -2.432641     -1.600608      4.742181
  H      -3.924604     -1.544132      5.425147
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038834424241
  N      -2.397469     -3.960032      2.539722
  C      -2.412620     -5.131367      1.665864
  C      -3.005972     -6.315644      2.417012
  N      -4.241700     -5.903259      3.124544
  C      -5.392428     -5.706922      2.211236
  C      -6.400096     -4.751763      2.837021
  N      -5.701017     -3.610497      3.420342
  Mo     -3.799236     -3.880860      3.969019
  N      -3.475663     -5.018375      5.566160
  C      -3.639795     -6.463335      5.448703
  C      -4.564207     -6.775727      4.277560
  H      -4.104224     -6.889130      6.355899
  H      -2.666743     -6.981508      5.326513
  H      -5.597306     -6.546799      4.572146
  H      -4.515269     -7.842898      3.992632
  H      -7.107301     -4.439391      2.047962
  H      -7.011494     -5.290155      3.590136
  H      -4.996354     -5.259341      1.289961
  H      -5.861416     -6.674188      1.951109
  H      -1.394473     -5.414376      1.342312
  H      -2.986699     -4.944519      0.734754
  H      -2.295182     -6.646725      3.186755
  H      -3.203499     -7.167366      1.740113
  C      -0.465421     -2.948758      1.298791
  C      -1.841031     -2.736461      1.938830
  C      -2.848738     -2.082869      0.974266
  C      -2.519410     -0.628207      0.606138
  C      -3.697075      0.050051     -0.040837
  C      -4.787429      0.462298      0.737645
  C      -5.916095      1.028839      0.153964
  C      -6.000862      1.209057     -1.237557
  C      -7.204804      1.804432     -1.857576
  C      -7.106518      2.633371     -2.991007
  C      -8.245985      3.196352     -3.569498
  C      -9.511920      2.944985     -3.027520
  C      -9.625444      2.123156     -1.902076
  C      -8.485450      1.559254     -1.325491
  C      -4.905935      0.802488     -2.015308
  C      -3.777704      0.233164     -1.425983
  C      -7.398336     -1.903332      2.743540
  C      -6.565088     -2.510891      3.879319
  C      -7.467144     -2.917117      5.064396
  C      -6.665651     -3.324411      6.309203
  C      -7.328810     -4.320068      7.223671
  C      -7.804117     -5.545763      6.728535
  C      -8.364874     -6.501389      7.570094
  C      -8.470867     -6.279475      8.955337
  C      -9.062560     -7.298120      9.848834
  C      -8.939310     -8.670979      9.564942
  C      -9.486343     -9.632608     10.413877
  C     -10.168901     -9.244953     11.570868
  C     -10.300569     -7.886398     11.866347
  C      -9.756037     -6.926468     11.015260
  C      -7.988453     -5.056600      9.454408
  C      -7.433953     -4.099661      8.604994
  C      -1.352599     -4.891482      6.869993
  C      -2.843800     -4.541119      6.807713
  C      -3.631024     -4.940861      8.083945
  C      -3.152421     -6.170772      8.876234
  C      -4.072029     -6.460298     10.034769
  C      -4.142997     -5.591051     11.133406
  C      -5.036823     -5.816631     12.176841
  C      -5.891831     -6.931089     12.169141
  C      -6.860316     -7.160961     13.262430
  C      -7.154843     -8.459506     13.708951
  C      -8.080074     -8.674828     14.729828
  C      -8.734602     -7.595580     15.327093
  C      -8.452257     -6.298226     14.893991
  C      -7.524987     -6.084307     13.874266
  C      -5.809156     -7.809795     11.078651
  C      -4.921004     -7.572335     10.030829
  H       0.212396     -3.460532      1.997210
  H      -0.015001     -1.980981      1.037014
  H      -0.528351     -3.544232      0.375653
  H      -1.707580     -2.026478      2.770650
  H      -3.829277     -2.097973      1.475093
  H      -2.949966     -2.682701      0.054816
  H      -1.646996     -0.582577     -0.061390
  H      -2.250507     -0.092051      1.530902
  H      -4.744265      0.335170      1.821386
  H      -6.739154      1.359535      0.787320
  H      -6.121198      2.859104     -3.405952
  H      -8.144123      3.844492     -4.442884
  H     -10.403997      3.387294     -3.478299
  H     -10.610202      1.913526     -1.473760
  H      -8.588617      0.900314     -0.459896
  H      -4.949683      0.910374     -3.099766
  H      -2.944820     -0.085611     -2.055179
  H      -8.206688     -2.575429      2.417084
  H      -6.763520     -1.675920      1.875501
  H      -7.866803     -0.967455      3.081724
  H      -5.872948     -1.727894      4.229408
  H      -8.122198     -3.744247      4.747002
  H      -8.140956     -2.079049      5.306202
  H      -6.379415     -2.430232      6.884240
  H      -5.720026     -3.779516      5.957460
  H      -7.740293     -5.755869      5.657352
  H      -8.745928     -7.431681      7.142223
  H      -8.380708     -8.989872      8.682121
  H      -9.367516    -10.692133     10.176697
  H     -10.587342     -9.996512     12.242336
  H     -10.822932     -7.570753     12.771408
  H      -9.879834     -5.868235     11.252046
  H      -8.016579     -4.865248     10.528925
  H      -7.053426     -3.164960      9.026568
  H      -0.843424     -4.486209      5.983899
  H      -0.884246     -4.458402      7.766409
  H      -1.180158     -5.977020      6.897374
  H      -2.908745     -3.446376      6.733826
  H      -3.618223     -4.082089      8.773696
  H      -4.687204     -5.080228      7.808885
  H      -2.131604     -5.989906      9.249134
  H      -3.095706     -7.058720      8.230095
  H      -3.482916     -4.721543     11.173434
  H      -5.057273     -5.131328     13.026624
  H      -6.638884     -9.308254     13.257551
  H      -8.289508     -9.692337     15.063428
  H      -9.460428     -7.764018     16.124941
  H      -8.964761     -5.447774     15.346921
  H      -7.330264     -5.069436     13.523644
  H      -6.481797     -8.665658     11.029394
  H      -4.896737     -8.258398      9.181103
  N      -3.416216     -1.970982      4.660537
  H      -2.464867     -1.600312      4.735868
  H      -3.956483     -1.560836      5.427695
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.037728277303
  N      -2.415698     -3.948005      2.552861
  C      -2.431713     -5.117169      1.676967
  C      -3.016142     -6.304122      2.431650
  N      -4.250158     -5.896584      3.146466
  C      -5.407753     -5.701579      2.239143
  C      -6.418521     -4.749848      2.871935
  N      -5.718810     -3.606769      3.450117
  Mo     -3.810320     -3.875473      3.990454
  N      -3.469181     -5.008520      5.582598
  C      -3.625953     -6.456212      5.466365
  C      -4.561323     -6.769837      4.302712
  H      -4.080811     -6.888401      6.377747
  H      -2.649201     -6.970141      5.333688
  H      -5.592904     -6.544648      4.607365
  H      -4.511229     -7.837165      4.018001
  H      -7.132919     -4.440196      2.086131
  H      -7.023448     -5.291153      3.630546
  H      -5.019240     -5.251127      1.314302
  H      -5.874685     -6.669864      1.980332
  H      -1.413833     -5.396184      1.345770
  H      -3.013201     -4.931607      0.748830
  H      -2.298532     -6.633217      3.197006
  H      -3.213441     -7.155384      1.754628
  C      -0.497533     -2.927862      1.297170
  C      -1.871665     -2.722969      1.943195
  C      -2.889869     -2.084397      0.977705
  C      -2.545746     -0.637575      0.573525
  C      -3.721770      0.036050     -0.080073
  C      -4.803505      0.492281      0.703369
  C      -5.926787      1.062663      0.114957
  C      -6.012840      1.206356     -1.284733
  C      -7.197669      1.823751     -1.912500
  C      -7.058908      2.641845     -3.037267
  C      -8.166237      3.215803     -3.642935
  C      -9.440850      2.982160     -3.139970
  C      -9.595712      2.171357     -2.023012
  C      -8.489055      1.601245     -1.413360
  C      -4.927971      0.753564     -2.066971
  C      -3.807090      0.176959     -1.474353
  C      -7.414718     -1.896829      2.783802
  C      -6.577518     -2.505876      3.914021
  C      -7.470799     -2.912228      5.105475
  C      -6.659880     -3.329837      6.338747
  C      -7.315460     -4.330720      7.252196
  C      -7.822038     -5.540351      6.758217
  C      -8.386536     -6.494088      7.599520
  C      -8.465360     -6.287020      8.982596
  C      -9.068411     -7.299696      9.876233
  C      -8.978113     -8.672677      9.582821
  C      -9.535062     -9.629866     10.432118
  C     -10.196790     -9.237207     11.597591
  C     -10.296123     -7.877898     11.902503
  C      -9.739562     -6.922728     11.051839
  C      -7.946657     -5.083671      9.480128
  C      -7.389154     -4.128108      8.631217
  C      -1.340405     -4.853805      6.885232
  C      -2.838608     -4.518746      6.823184
  C      -3.618253     -4.923210      8.103115
  C      -3.121010     -6.148305      8.892792
  C      -4.041368     -6.457147     10.045242
  C      -4.121041     -5.597102     11.154311
  C      -5.018933     -5.838291     12.190397
  C      -5.871349     -6.959383     12.163456
  C      -6.845982     -7.205494     13.247840
  C      -7.144783     -8.513109     13.667880
  C      -8.077485     -8.744497     14.677775
  C      -8.735307     -7.673176     15.291988
  C      -8.448605     -6.366556     14.885447
  C      -7.514412     -6.136738     13.876134
  C      -5.777709     -7.831964     11.063014
  C      -4.884837     -7.580136     10.023470
  H       0.188853     -3.428125      1.997726
  H      -0.056147     -1.957078      1.024272
  H      -0.561746     -3.532022      0.379080
  H      -1.738795     -2.006119      2.769238
  H      -3.866503     -2.082313      1.497076
  H      -3.009919     -2.705436      0.066823
  H      -1.673507     -0.615585     -0.106886
  H      -2.260813     -0.077930      1.488955
  H      -4.755442      0.401160      1.796264
  H      -6.739808      1.436180      0.754584
  H      -6.064394      2.848784     -3.427629
  H      -8.031924      3.854675     -4.510016
  H     -10.305901      3.427778     -3.618068
  H     -10.586195      1.972206     -1.629533
  H      -8.622953      0.946023     -0.559888
  H      -4.974677      0.832592     -3.158228
  H      -2.981468     -0.177482     -2.108727
  H      -8.223570     -2.568645      2.459858
  H      -6.782504     -1.668960      1.914070
  H      -7.880682     -0.960960      3.125258
  H      -5.883758     -1.723546      4.261122
  H      -8.131633     -3.735344      4.791110
  H      -8.138048     -2.073105      5.356435
  H      -6.367782     -2.439881      6.917265
  H      -5.717835     -3.782468      5.976889
  H      -7.787149     -5.733851      5.689043
  H      -8.797450     -7.407953      7.173738
  H      -8.436632     -8.995010      8.692436
  H      -9.441559    -10.690065     10.187607
  H     -10.624110     -9.985141     12.268905
  H     -10.802377     -7.558498     12.814247
  H      -9.837296     -5.863732     11.296017
  H      -7.951880     -4.906999     10.552164
  H      -6.983531     -3.207074      9.051730
  H      -0.835031     -4.446381      5.996883
  H      -0.875490     -4.411303      7.781662
  H      -1.156220     -5.938013      6.914837
  H      -2.916292     -3.423943      6.746978
  H      -3.614291     -4.060975      8.794046
  H      -4.675991     -5.075821      7.830289
  H      -2.103066     -5.951959      9.270949
  H      -3.048756     -7.033838      8.242101
  H      -3.463663     -4.723711     11.208615
  H      -5.045170     -5.161429     13.049367
  H      -6.627305     -9.355498     13.202134
  H      -8.291590     -9.768720     14.989909
  H      -9.467582     -7.853850     16.081391
  H      -8.964109     -5.522371     15.352059
  H      -7.315968     -5.114702     13.546370
  H      -6.446351     -8.694916     10.999364
  H      -4.851927     -8.261216      9.165432
  N      -3.431148     -1.965395      4.683535
  H      -2.486843     -1.584496      4.747319
  H      -3.979235     -1.547365      5.434794
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038886991050
  N      -2.395089     -3.957424      2.538136
  C      -2.405859     -5.127158      1.663161
  C      -2.992838     -6.314698      2.415035
  N      -4.230425     -5.908743      3.123204
  C      -5.382150     -5.717088      2.210394
  C      -6.395253     -4.767528      2.836535
  N      -5.701111     -3.622736      3.417818
  Mo     -3.796987     -3.886015      3.967566
  N      -3.465748     -5.018969      5.564164
  C      -3.622526     -6.466164      5.447041
  C      -4.548235     -6.781972      4.277606
  H      -4.083385     -6.896119      6.354865
  H      -2.646010     -6.979654      5.322206
  H      -5.581691     -6.556006      4.573996
  H      -4.496424     -7.849444      3.993773
  H      -7.104564     -4.459123      2.047620
  H      -7.003531     -5.309266      3.590880
  H      -4.988462     -5.266795      1.288673
  H      -5.846353     -6.686474      1.950363
  H      -1.386701     -5.405362      1.338415
  H      -2.981677     -4.941906      0.732500
  H      -2.279939     -6.642457      3.184414
  H      -3.186180     -7.166878      1.738261
  C      -0.467861     -2.936390      1.298698
  C      -1.844200     -2.730536      1.939061
  C      -2.854955     -2.078545      0.976410
  C      -2.522790     -0.625127      0.603832
  C      -3.700840      0.054780     -0.042111
  C      -4.788968      0.474810      0.739438
  C      -5.918380      1.041902      0.156820
  C      -6.005757      1.216332     -1.236260
  C      -7.208992      1.813469     -1.855952
  C      -7.107477      2.641274     -2.988279
  C      -8.243202      3.201477     -3.572462
  C      -9.508742      2.947460     -3.037992
  C      -9.625880      2.127386     -1.912981
  C      -8.489856      1.567211     -1.329592
  C      -4.912828      0.803117     -2.016721
  C      -3.784235      0.232048     -1.428829
  C      -7.405518     -1.925249      2.741062
  C      -6.568774     -2.526413      3.876533
  C      -7.466111     -2.934608      5.064497
  C      -6.659203     -3.340383      6.306545
  C      -7.317604     -4.335403      7.225198
  C      -7.804937     -5.557571      6.734767
  C      -8.373308     -6.504677      7.581090
  C      -8.474686     -6.277649      8.966382
  C      -9.078780     -7.283550      9.865569
  C      -8.982846     -8.658418      9.585255
  C      -9.539068     -9.608123     10.441148
  C     -10.203072     -9.206257     11.601673
  C     -10.307018     -7.845383     11.893991
  C      -9.754317     -6.897377     11.035368
  C      -7.975038     -5.061801      9.460435
  C      -7.413446     -4.113383      8.606408
  C      -1.343141     -4.877065      6.873430
  C      -2.837984     -4.533619      6.807130
  C      -3.625114     -4.932456      8.084115
  C      -3.141737     -6.160138      8.878236
  C      -4.064338     -6.454690     10.033299
  C      -4.136860     -5.589804     11.136205
  C      -5.032949     -5.820914     12.176434
  C      -5.889171     -6.936868     12.160760
  C      -6.859534     -7.173996     13.250473
  C      -7.154809     -8.476570     13.686289
  C      -8.082200     -8.699148     14.703074
  C      -8.738883     -7.623319     15.307017
  C      -8.455916     -6.321851     14.884555
  C      -7.526274     -6.100748     13.868963
  C      -5.804348     -7.811902     11.066275
  C      -4.914023     -7.569026     10.021797
  H       0.212479     -3.445985      1.996665
  H      -0.021611     -1.966487      1.037424
  H      -0.528921     -3.531468      0.375394
  H      -1.713648     -2.021598      2.771927
  H      -3.834152     -2.090727      1.481964
  H      -2.961086     -2.680900      0.057841
  H      -1.650758     -0.583539     -0.066447
  H      -2.249865     -0.086445      1.527680
  H      -4.743353      0.353377      1.825020
  H      -6.739381      1.378988      0.792986
  H      -6.121849      2.867422     -3.399404
  H      -8.138470      3.848075     -4.445776
  H     -10.397315      3.386030     -3.494996
  H     -10.609980      1.914794     -1.491546
  H      -8.595367      0.907967     -0.466035
  H      -4.958796      0.906409     -3.102560
  H      -2.953094     -0.092421     -2.060677
  H      -8.209543     -2.601876      2.415805
  H      -6.772168     -1.695587      1.872593
  H      -7.879024     -0.991658      3.078767
  H      -5.880471     -1.739927      4.224342
  H      -8.119589     -3.763806      4.749017
  H      -8.141790     -2.098193      5.308596
  H      -6.373234     -2.444806      6.880222
  H      -5.713267     -3.792844      5.952045
  H      -7.748334     -5.769012      5.663491
  H      -8.766796     -7.430497      7.157364
  H      -8.438297     -8.988386      8.699749
  H      -9.441617    -10.669663     10.206726
  H     -10.627845     -9.948643     12.278901
  H     -10.812894     -7.518955     12.802847
  H      -9.855283     -5.837117     11.270015
  H      -7.999274     -4.867860     10.535142
  H      -7.021654     -3.182794      9.023890
  H      -0.833479     -4.472913      5.986712
  H      -0.878208     -4.438501      7.770471
  H      -1.165312     -5.961941      6.903597
  H      -2.909246     -3.438788      6.730201
  H      -3.615427     -4.071391      8.773265
  H      -4.682009     -5.075380      7.808874
  H      -2.122625     -5.973872      9.255207
  H      -3.078195     -7.048337      8.231229
  H      -3.475075     -4.721017     11.182517
  H      -5.053078     -5.141108     13.030097
  H      -6.637907     -9.322527     13.229089
  H      -8.292205     -9.719829     15.028349
  H      -9.466498     -7.797297     16.101758
  H      -8.969978     -5.474164     15.343016
  H      -7.331154     -5.082466     13.526682
  H      -6.476516     -8.670524     11.011550
  H      -4.887244     -8.253154      9.168963
  N      -3.423440     -1.974462      4.659262
  H      -2.477410     -1.595014      4.729405
  H      -3.971289     -1.561769      5.418739
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038781592456
  N      -2.401729     -3.952441      2.541534
  C      -2.427584     -5.122715      1.664941
  C      -3.021992     -6.305871      2.416746
  N      -4.251734     -5.889182      3.133376
  C      -5.408128     -5.684610      2.227505
  C      -6.407669     -4.726124      2.863914
  N      -5.699516     -3.590541      3.448387
  Mo     -3.794291     -3.870865      3.981444
  N      -3.464794     -5.016543      5.572305
  C      -3.638156     -6.459025      5.452361
  C      -4.571267     -6.763365      4.285760
  H      -4.098950     -6.883398      6.361664
  H      -2.669811     -6.982273      5.323003
  H      -5.601376     -6.530375      4.587612
  H      -4.529302     -7.829767      3.997104
  H      -7.119167     -4.407126      2.080132
  H      -7.016822     -5.264141      3.618973
  H      -5.016159     -5.235689      1.305075
  H      -5.883375     -6.648858      1.966409
  H      -1.412165     -5.409952      1.334035
  H      -3.007061     -4.931562      0.737479
  H      -2.307337     -6.642000      3.181428
  H      -3.227591     -7.155309      1.738313
  C      -0.475766     -2.946280      1.286397
  C      -1.846886     -2.730349      1.935910
  C      -2.859337     -2.077302      0.975662
  C      -2.521198     -0.627022      0.590171
  C      -3.699524      0.048225     -0.057827
  C      -4.785247      0.474244      0.723099
  C      -5.915228      1.035858      0.137975
  C      -6.004884      1.199005     -1.257212
  C      -7.207715      1.792678     -1.879159
  C      -7.107136      2.618841     -3.013811
  C      -8.244121      3.179223     -3.596208
  C      -9.509620      2.927157     -3.057682
  C      -9.625464      2.107784     -1.931265
  C      -8.488169      1.547452     -1.349685
  C      -4.914010      0.780398     -2.036845
  C      -3.785372      0.214231     -1.446488
  C      -7.392567     -1.869098      2.790721
  C      -6.555276     -2.488359      3.918170
  C      -7.453159     -2.896533      5.105420
  C      -6.649546     -3.316262      6.343648
  C      -7.316681     -4.316362      7.250309
  C      -7.796033     -5.535868      6.745735
  C      -8.358677     -6.498473      7.578200
  C      -8.463971     -6.289182      8.963580
  C      -9.058109     -7.316773      9.846544
  C      -8.922381     -8.687849      9.555236
  C      -9.475108     -9.658417     10.391720
  C     -10.177107     -9.281465     11.542961
  C     -10.320935     -7.924831     11.846016
  C      -9.769430     -6.955959     11.008063
  C      -7.978375     -5.071773      9.472457
  C      -7.420080     -4.108661      8.631802
  C      -1.339734     -4.916297      6.867308
  C      -2.824844     -4.549563      6.810857
  C      -3.612220     -4.945125      8.087909
  C      -3.142529     -6.178620      8.879095
  C      -4.067201     -6.465541     10.034189
  C      -4.146549     -5.591015     11.129476
  C      -5.047311     -5.811900     12.167968
  C      -5.900555     -6.927308     12.159048
  C      -6.873593     -7.154052     13.248707
  C      -7.168433     -8.452140     13.699720
  C      -8.092467     -8.664928     14.720551
  C      -8.745090     -7.583894     15.313481
  C      -8.462946     -6.286955     14.875681
  C      -7.537172     -6.075431     13.855792
  C      -5.808897     -7.811886     11.072438
  C      -4.914362     -7.578152     10.028996
  H       0.205819     -3.457573      1.981865
  H      -0.024917     -1.979416      1.019046
  H      -0.546187     -3.544201      0.364542
  H      -1.706136     -2.018966      2.765832
  H      -3.836284     -2.080903      1.487604
  H      -2.974231     -2.686188      0.061147
  H      -1.650962     -0.594001     -0.084924
  H      -2.243048     -0.079753      1.508784
  H      -4.737306      0.362586      1.810122
  H      -6.734585      1.377619      0.773016
  H      -6.122053      2.844561     -3.426401
  H      -8.140556      3.825568     -4.470104
  H     -10.399556      3.366740     -3.512234
  H     -10.609826      1.897114     -1.506260
  H      -8.592776      0.889783     -0.483980
  H      -4.961710      0.875687     -3.123725
  H      -2.956046     -0.115053     -2.077413
  H      -8.206067     -2.536082      2.463769
  H      -6.761857     -1.638614      1.920711
  H      -7.855485     -0.933307      3.137486
  H      -5.855902     -1.710919      4.268965
  H      -8.114731     -3.717697      4.787134
  H      -8.120247     -2.056919      5.355222
  H      -6.357422     -2.428355      6.924426
  H      -5.707804     -3.772878      5.986515
  H      -7.732859     -5.736200      5.674249
  H      -8.741981     -7.424211      7.143296
  H      -8.349322     -8.998175      8.676434
  H      -9.346170    -10.716526     10.149203
  H     -10.600798    -10.040149     12.204348
  H     -10.857422     -7.617703     12.747590
  H      -9.903152     -5.899145     11.250117
  H      -8.004394     -4.891433     10.546833
  H      -7.034694     -3.179980      9.060494
  H      -0.830385     -4.515217      5.979916
  H      -0.863643     -4.489631      7.760832
  H      -1.179839     -6.003172      6.894611
  H      -2.877374     -3.454920      6.738581
  H      -3.591799     -4.088704      8.776848
  H      -4.668366     -5.076346      7.815079
  H      -2.122630     -6.002858      9.254814
  H      -3.088021     -7.064775      8.232443
  H      -3.488487     -4.719841     11.170411
  H      -5.075304     -5.121043     13.015117
  H      -6.652493     -9.302537     13.252606
  H      -8.301630     -9.682203     15.058037
  H      -9.469071     -7.750621     16.111821
  H      -8.973353     -5.435347     15.325696
  H      -7.341272     -5.061205     13.502109
  H      -6.479185     -8.669216     11.022400
  H      -4.883057     -8.268772      9.182036
  N      -3.396713     -1.965916      4.678787
  H      -2.440387     -1.602253      4.753867
  H      -3.928982     -1.552726      5.447584
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038922490677
  N      -2.392627     -3.955242      2.538572
  C      -2.411779     -5.124944      1.662622
  C      -3.001835     -6.310397      2.414400
  N      -4.234820     -5.899279      3.127544
  C      -5.389252     -5.700837      2.219157
  C      -6.394724     -4.746754      2.850900
  N      -5.693075     -3.606905      3.433713
  Mo     -3.788720     -3.878865      3.974138
  N      -3.456426     -5.019073      5.567072
  C      -3.621480     -6.463937      5.447603
  C      -4.552331     -6.773345      4.280671
  H      -4.081395     -6.891618      6.356250
  H      -2.649205     -6.982299      5.319209
  H      -5.583703     -6.543919      4.580923
  H      -4.505851     -7.840140      3.993791
  H      -7.105099     -4.432831      2.065031
  H      -7.003337     -5.286501      3.605423
  H      -4.996845     -5.251263      1.297155
  H      -5.859337     -6.667497      1.958680
  H      -1.394919     -5.407540      1.333902
  H      -2.990156     -4.936545      0.734238
  H      -2.287737     -6.642565      3.180772
  H      -3.201786     -7.160994      1.736749
  C      -0.469803     -2.938961      1.287199
  C      -1.842580     -2.730098      1.934893
  C      -2.857634     -2.079321      0.975670
  C      -2.528179     -0.626472      0.598795
  C      -3.708194      0.049302     -0.047972
  C      -4.796973      0.467000      0.732785
  C      -5.927649      1.031311      0.149406
  C      -6.015420      1.204695     -1.243932
  C      -7.218898      1.800347     -1.864503
  C      -7.116932      2.627635     -2.997462
  C      -8.252403      3.186759     -3.582581
  C      -9.518191      2.932416     -3.048159
  C      -9.635816      2.112768     -1.922540
  C      -8.499999      1.553628     -1.338186
  C      -4.922052      0.793094     -2.023802
  C      -3.792337      0.225055     -1.435043
  C      -7.390359     -1.895159      2.767462
  C      -6.553910     -2.507190      3.898709
  C      -7.451855     -2.915390      5.086237
  C      -6.646883     -3.328850      6.326779
  C      -7.310968     -4.324882      7.240476
  C      -7.795674     -5.545479      6.744307
  C      -8.364502     -6.497543      7.584628
  C      -8.469519     -6.276889      8.969409
  C      -9.074377     -7.289315      9.861424
  C      -8.962036     -8.663317      9.579923
  C      -9.523888     -9.618933     10.426215
  C     -10.211022     -9.223808     11.577724
  C     -10.331445     -7.863972     11.871085
  C      -9.771419     -6.910106     11.023007
  C      -7.975198     -5.060725      9.469651
  C      -7.412359     -4.107437      8.621510
  C      -1.332903     -4.895467      6.874769
  C      -2.824607     -4.542116      6.809878
  C      -3.614765     -4.940100      8.085789
  C      -3.135550     -6.169018      8.880044
  C      -4.060421     -6.462240     10.033483
  C      -4.137900     -5.594170     11.133542
  C      -5.036696     -5.823451     12.171661
  C      -5.891184     -6.939958     12.156727
  C      -6.865324     -7.172980     13.244153
  C      -7.163935     -8.473392     13.683617
  C      -8.095295     -8.691283     14.698142
  C      -8.751957     -7.613029     15.296284
  C      -8.465282     -6.313830     14.870453
  C      -7.531920     -6.097325     13.857051
  C      -5.801816     -7.817506     11.065100
  C      -4.908036     -7.577247     10.022838
  H       0.213303     -3.448712      1.982606
  H      -0.022881     -1.969842      1.022123
  H      -0.536695     -3.535430      0.364589
  H      -1.706358     -2.019658      2.766007
  H      -3.834456     -2.091134      1.485222
  H      -2.967707     -2.683125      0.058695
  H      -1.657218     -0.585071     -0.072977
  H      -2.255122     -0.085272      1.520935
  H      -4.750785      0.346826      1.818443
  H      -6.749196      1.367132      0.784882
  H      -6.130982      2.853715     -3.408510
  H      -8.147371      3.832925     -4.456389
  H     -10.406560      3.370170     -3.505829
  H     -10.620175      1.899937     -1.501305
  H      -8.605613      0.894782     -0.474114
  H      -4.968395      0.896055     -3.109706
  H      -2.960720     -0.097907     -2.066204
  H      -8.199135     -2.566603      2.439854
  H      -6.757659     -1.663585      1.898802
  H      -7.858897     -0.960986      3.110731
  H      -5.859196     -1.725994      4.248372
  H      -8.109947     -3.740049      4.769133
  H      -8.122897     -2.076964      5.333385
  H      -6.357115     -2.436973      6.903566
  H      -5.702890     -3.784299      5.971531
  H      -7.735170     -5.752778      5.673374
  H      -8.754753     -7.422649      7.156570
  H      -8.401029     -8.987656      8.700840
  H      -9.413802    -10.679577     10.191007
  H     -10.641679     -9.970725     12.246776
  H     -10.856784     -7.542682     12.772372
  H      -9.886324     -5.850585     11.257613
  H      -8.002444     -4.871545     10.543959
  H      -7.023627     -3.177292      9.043727
  H      -0.820519     -4.492453      5.988425
  H      -0.864832     -4.461650      7.772401
  H      -1.162935     -5.981590      6.903494
  H      -2.887799     -3.447050      6.735794
  H      -3.604372     -4.079731      8.775595
  H      -4.671310     -5.080985      7.808487
  H      -2.116944     -5.984604      9.258639
  H      -3.072381     -7.056852      8.233283
  H      -3.478403     -4.723368     11.179158
  H      -5.061626     -5.139815     13.022944
  H      -6.646838     -9.321320     13.231179
  H      -8.308705     -9.710077     15.025701
  H      -9.483206     -7.783428     16.088869
  H      -8.979737     -5.464046     15.324042
  H      -7.333770     -5.080949     13.511963
  H      -6.473245     -8.675351     11.010530
  H      -4.877892     -8.263128      9.172195
  N      -3.401904     -1.971151      4.668618
  H      -2.450647     -1.599635      4.739607
  H      -3.939809     -1.559284      5.435474
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038882550281
  N      -2.394907     -3.954483      2.539041
  C      -2.406383     -5.123322      1.662830
  C      -2.992717     -6.311874      2.414109
  N      -4.229915     -5.906903      3.123813
  C      -5.382334     -5.713652      2.212202
  C      -6.395123     -4.765295      2.841405
  N      -5.700156     -3.621618      3.423862
  Mo     -3.795104     -3.886130      3.970297
  N      -3.461073     -5.020954      5.564530
  C      -3.618677     -6.468177      5.445551
  C      -4.547213     -6.781441      4.277708
  H      -4.077038     -6.900078      6.354229
  H      -2.642194     -6.981615      5.316781
  H      -5.580003     -6.554355      4.576793
  H      -4.497501     -7.848684      3.992571
  H      -7.105635     -4.455276      2.053695
  H      -7.002617     -5.308598      3.595715
  H      -4.989575     -5.261059      1.290827
  H      -5.846651     -6.682561      1.950728
  H      -1.387455     -5.401310      1.336845
  H      -2.982972     -4.937002      0.732779
  H      -2.278970     -6.640151      3.182653
  H      -3.186155     -7.163452      1.736699
  C      -0.470747     -2.931064      1.298007
  C      -1.845999     -2.726355      1.940915
  C      -2.858303     -2.073874      0.980451
  C      -2.524070     -0.621841      0.602992
  C      -3.702286      0.057483     -0.042642
  C      -4.788522      0.482128      0.739521
  C      -5.918073      1.048126      0.156816
  C      -6.007116      1.217515     -1.236825
  C      -7.209930      1.813478     -1.857142
  C      -7.108344      2.640248     -2.989971
  C      -8.243953      3.200980     -3.573456
  C      -9.509151      2.948058     -3.038237
  C      -9.626273      2.128612     -1.913076
  C      -8.490395      1.568173     -1.330114
  C      -4.915923      0.800113     -2.017754
  C      -3.787473      0.229689     -1.429894
  C      -7.406136     -1.924403      2.752954
  C      -6.567532     -2.526754      3.885821
  C      -7.462854     -2.938286      5.073550
  C      -6.654609     -3.346166      6.313518
  C      -7.315093     -4.342463      7.228979
  C      -7.798337     -5.565033      6.734156
  C      -8.367415     -6.515281      7.576503
  C      -8.474226     -6.290455      8.962150
  C      -9.080975     -7.298345      9.857269
  C      -8.976027     -8.672821      9.579649
  C      -9.538798     -9.623053     10.430252
  C     -10.218910     -9.221984     11.582289
  C     -10.331590     -7.861624     11.871852
  C      -9.771105     -6.913203     11.019362
  C      -7.979653     -5.073747      9.460636
  C      -7.416932     -4.122202      8.610571
  C      -1.337298     -4.890732      6.867560
  C      -2.829291     -4.540404      6.805700
  C      -3.615780     -4.938835      8.082126
  C      -3.138824     -6.169142      8.875873
  C      -4.064713     -6.457574     10.030276
  C      -4.136160     -5.589322     11.130969
  C      -5.035150     -5.812875     12.170562
  C      -5.895404     -6.924460     12.157224
  C      -6.864061     -7.156281     13.249652
  C      -7.159649     -8.457779     13.692677
  C      -8.078296     -8.675881     14.716865
  C      -8.725882     -7.596614     15.321209
  C      -8.444181     -6.295988     14.890637
  C      -7.523293     -6.079255     13.867629
  C      -5.811961     -7.803017     11.064831
  C      -4.918845     -7.567067     10.020445
  H       0.210551     -3.441767      1.993838
  H      -0.025080     -1.960972      1.037666
  H      -0.533266     -3.524641      0.374130
  H      -1.714619     -2.018358      2.774406
  H      -3.836060     -2.082922      1.489302
  H      -2.968322     -2.678531      0.063659
  H      -1.653520     -0.584308     -0.069971
  H      -2.247552     -0.079922      1.524361
  H      -4.741426      0.365253      1.825603
  H      -6.737661      1.388555      0.793293
  H      -6.123331      2.866293     -3.400832
  H      -8.139295      3.847489     -4.446405
  H     -10.397876      3.387438     -3.494265
  H     -10.610342      1.917274     -1.490567
  H      -8.596164      0.910032     -0.465765
  H      -4.963365      0.899016     -3.104096
  H      -2.957891     -0.098745     -2.062349
  H      -8.207890     -2.602342      2.425559
  H      -6.774066     -1.689664      1.885287
  H      -7.882509     -0.993811      3.094289
  H      -5.879405     -1.740577      4.234150
  H      -8.115447     -3.767798      4.756880
  H      -8.139437     -2.103710      5.320542
  H      -6.367921     -2.452083      6.889059
  H      -5.709467     -3.798275      5.958023
  H      -7.737387     -5.774700      5.662650
  H      -8.757071     -7.441532      7.149395
  H      -8.420846     -9.001644      8.700082
  H      -9.434981    -10.684039     10.197872
  H     -10.650289     -9.964615     12.254642
  H     -10.851821     -7.535601     12.772956
  H      -9.879414     -5.853258     11.251252
  H      -8.008474     -4.881432     10.535778
  H      -7.029730     -3.190417      9.031606
  H      -0.829683     -4.489045      5.980208
  H      -0.868003     -4.454752      7.761804
  H      -1.164542     -5.976321      6.897340
  H      -2.895849     -3.445329      6.730459
  H      -3.602495     -4.079027      8.771383
  H      -4.672362     -5.077800      7.807449
  H      -2.119658     -5.987716      9.253644
  H      -3.079234     -7.057267      8.229335
  H      -3.470771     -4.724459     11.176186
  H      -5.053523     -5.131070     13.022673
  H      -6.647564     -9.306978     13.236966
  H      -8.287429     -9.696058     15.048263
  H      -9.445945     -7.767412     16.122026
  H      -8.951014     -5.445642     15.349198
  H      -7.327194     -5.061850     13.520777
  H      -6.486454     -8.659217     11.011809
  H      -4.892174     -8.254430      9.169724
  N      -3.421629     -1.975671      4.665075
  H      -2.476458     -1.594826      4.733869
  H      -3.970395     -1.561503      5.422421
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038926262298
  N      -2.394624     -3.953110      2.541970
  C      -2.412466     -5.122646      1.665947
  C      -3.002418     -6.308561      2.417525
  N      -4.236359     -5.898324      3.129412
  C      -5.389809     -5.700240      2.220099
  C      -6.396564     -4.747327      2.851249
  N      -5.695685     -3.607029      3.434095
  Mo     -3.791767     -3.878547      3.976494
  N      -3.458112     -5.018140      5.569074
  C      -3.623145     -6.463462      5.449160
  C      -4.554763     -6.772175      4.282641
  H      -4.082023     -6.892461      6.357921
  H      -2.650560     -6.981511      5.319149
  H      -5.585747     -6.541497      4.583227
  H      -4.509666     -7.839149      3.996105
  H      -7.106654     -4.434096      2.064989
  H      -7.005287     -5.287772      3.605442
  H      -4.996964     -5.249652      1.298669
  H      -5.858991     -6.666978      1.958779
  H      -1.395377     -5.404696      1.338002
  H      -2.990052     -4.934546      0.737170
  H      -2.288736     -6.639948      3.184491
  H      -3.200842     -7.159370      1.740001
  C      -0.471876     -2.936323      1.292457
  C      -1.844818     -2.727466      1.939419
  C      -2.858903     -2.076290      0.979881
  C      -2.525450     -0.624791      0.598762
  C      -3.704669      0.051590     -0.048002
  C      -4.792298      0.473268      0.733199
  C      -5.922807      1.036090      0.149369
  C      -6.011436      1.205142     -1.244511
  C      -7.215878      1.797465     -1.865681
  C      -7.116917      2.624998     -2.998935
  C      -8.254661      3.182989     -3.582136
  C      -9.519339      2.926476     -3.046200
  C      -9.633681      2.105955     -1.920912
  C      -8.495698      1.548261     -1.338264
  C      -4.918877      0.790680     -2.024568
  C      -3.789532      0.223279     -1.435547
  C      -7.394627     -1.898266      2.767480
  C      -6.557443     -2.508128      3.898564
  C      -7.454402     -2.917074      5.086401
  C      -6.648238     -3.330145      6.326477
  C      -7.312766     -4.324893      7.241005
  C      -7.798178     -5.545826      6.745188
  C      -8.367863     -6.496965      7.585823
  C      -8.472093     -6.275243      8.970386
  C      -9.075115     -7.288190      9.862572
  C      -8.967384     -8.661821      9.578507
  C      -9.525678     -9.618137     10.426163
  C     -10.203147     -9.224022     11.582119
  C     -10.318253     -7.864454     11.878358
  C      -9.763127     -6.909792     11.028152
  C      -7.977007     -5.058888      9.470308
  C      -7.414237     -4.106010      8.621922
  C      -1.331980     -4.899748      6.869030
  C      -2.822090     -4.542703      6.809733
  C      -3.608074     -4.940082      8.087459
  C      -3.130454     -6.170710      8.879497
  C      -4.056096     -6.463739     10.032251
  C      -4.131994     -5.597037     11.133442
  C      -5.033084     -5.824635     12.170042
  C      -5.891062     -6.938789     12.152407
  C      -6.867237     -7.171173     13.238119
  C      -7.171246     -8.471753     13.672886
  C      -8.104456     -8.689434     14.685653
  C      -8.757825     -7.610663     15.286666
  C      -8.466009     -6.311202     14.865429
  C      -7.531000     -6.094865     13.853613
  C      -5.802418     -7.815903     11.059993
  C      -4.907004     -7.576342     10.019140
  H       0.210366     -3.446702      1.987635
  H      -0.024708     -1.967487      1.028448
  H      -0.538294     -3.532076      0.369716
  H      -1.709272     -2.017450      2.770770
  H      -3.835637     -2.084330      1.490975
  H      -2.971270     -2.682756      0.064335
  H      -1.655005     -0.587969     -0.074876
  H      -2.249180     -0.080390      1.519078
  H      -4.745664      0.356298      1.819262
  H      -6.743753      1.373879      0.784827
  H      -6.132347      2.853815     -3.410104
  H      -8.152267      3.830264     -4.455310
  H     -10.409746      3.363842     -3.501892
  H     -10.617268      1.891728     -1.498040
  H      -8.599066      0.889413     -0.473666
  H      -4.966026      0.889561     -3.111016
  H      -2.958880     -0.103081     -2.067146
  H      -8.200760     -2.571658      2.439319
  H      -6.762116     -1.664510      1.899542
  H      -7.866208     -0.965804      3.111078
  H      -5.864187     -1.725896      4.247368
  H      -8.111380     -3.742688      4.769321
  H      -8.126665     -2.079405      5.334101
  H      -6.357753     -2.437883      6.902628
  H      -5.704263     -3.786497      5.970968
  H      -7.736992     -5.754457      5.674043
  H      -8.757863     -7.423189      7.158220
  H      -8.412831     -8.985139      8.696323
  H      -9.419154    -10.678673     10.189088
  H     -10.630127     -9.971574     12.252714
  H     -10.835470     -7.544080     12.783396
  H      -9.872844     -5.850462     11.265285
  H      -8.004184     -4.869177     10.544608
  H      -7.025293     -3.175589      9.043670
  H      -0.823304     -4.498886      5.981030
  H      -0.859396     -4.466850      7.763284
  H      -1.164595     -5.985984      6.897986
  H      -2.883208     -3.447602      6.735969
  H      -3.593107     -4.080971      8.776874
  H      -4.664871     -5.078219      7.814093
  H      -2.111686     -5.988512      9.257828
  H      -3.069335     -7.057278      8.231718
  H      -3.469722     -4.728529     11.181001
  H      -5.056858     -5.141973     13.022177
  H      -6.656788     -9.320182     13.218235
  H      -8.321537     -9.708658     15.009855
  H      -9.489887     -7.781027     16.078170
  H      -8.977293     -5.461202     15.321542
  H      -7.328983     -5.078039     13.512174
  H      -6.476052     -8.672633     11.003526
  H      -4.877582     -8.261683      9.167776
  N      -3.407485     -1.970530      4.671981
  H      -2.458372     -1.595969      4.741533
  H      -3.948452     -1.556866      5.435487
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038884406456
  N      -2.383628     -3.951038      2.530960
  C      -2.408937     -5.118570      1.652031
  C      -2.994620     -6.305645      2.404493
  N      -4.223193     -5.895826      3.126621
  C      -5.383566     -5.693796      2.225835
  C      -6.384936     -4.740966      2.867600
  N      -5.679124     -3.603789      3.450577
  Mo     -3.770781     -3.877508      3.976070
  N      -3.430195     -5.022645      5.564101
  C      -3.595961     -6.467001      5.441468
  C      -4.533648     -6.773186      4.279138
  H      -4.050757     -6.896756      6.351707
  H      -2.624679     -6.985229      5.306222
  H      -5.563387     -6.544783      4.586002
  H      -4.488537     -7.839149      3.988807
  H      -7.100515     -4.423376      2.087144
  H      -6.989183     -5.283052      3.624305
  H      -4.996736     -5.241272      1.302545
  H      -5.855749     -6.659483      1.965047
  H      -1.393952     -5.400833      1.315706
  H      -2.993693     -4.927483      0.727673
  H      -2.275632     -6.640222      3.165721
  H      -3.199167     -7.154396      1.725594
  C      -0.470601     -2.930412      1.267519
  C      -1.839671     -2.724475      1.924448
  C      -2.862764     -2.075780      0.971913
  C      -2.538725     -0.623207      0.591300
  C      -3.721619      0.048333     -0.055159
  C      -4.810829      0.463393      0.725654
  C      -5.943160      1.025603      0.142644
  C      -6.032175      1.198845     -1.250604
  C      -7.236372      1.794416     -1.870518
  C      -7.134024      2.620563     -3.004047
  C      -8.269149      3.178955     -3.589806
  C      -9.535289      2.925534     -3.054811
  C      -9.653475      2.107199     -1.928380
  C      -8.517876      1.548590     -1.343518
  C      -4.938636      0.788975     -2.030819
  C      -3.807294      0.223458     -1.442249
  C      -7.375223     -1.884413      2.799462
  C      -6.535746     -2.504331      3.924631
  C      -7.430079     -2.916352      5.113316
  C      -6.623009     -3.335364      6.350353
  C      -7.289574     -4.332166      7.261807
  C      -7.773589     -5.551723      6.763584
  C      -8.351532     -6.501001      7.601205
  C      -8.468428     -6.277319      8.985433
  C      -9.088569     -7.284066      9.874066
  C      -8.971835     -8.659937      9.602153
  C      -9.551791     -9.609936     10.442917
  C     -10.263258     -9.207124     11.578441
  C     -10.388368     -7.845395     11.862188
  C      -9.808692     -6.897181     11.020575
  C      -7.973028     -5.063263      9.487849
  C      -7.399119     -4.113893      8.642218
  C      -1.308696     -4.907068      6.880712
  C      -2.800071     -4.548368      6.809469
  C      -3.597986     -4.943924      8.082594
  C      -3.123358     -6.172458      8.880920
  C      -4.055332     -6.464535     10.029163
  C      -4.141102     -5.595054     11.127642
  C      -5.045636     -5.824424     12.160747
  C      -5.898266     -6.942038     12.142208
  C      -6.877258     -7.175685     13.224992
  C      -7.175583     -8.476579     13.664720
  C      -8.108836     -8.695032     14.676677
  C      -8.767932     -7.616902     15.271819
  C      -8.481930     -6.317148     14.845479
  C      -7.546452     -6.100148     13.834805
  C      -5.800810     -7.820661     11.052198
  C      -4.900817     -7.580696     10.015051
  H       0.218055     -3.439677      1.958409
  H      -0.026654     -1.960186      1.000125
  H      -0.542791     -3.526490      0.344751
  H      -1.699106     -2.014024      2.755023
  H      -3.835849     -2.088967      1.487988
  H      -2.978399     -2.680246      0.056257
  H      -1.669633     -0.580662     -0.082306
  H      -2.265338     -0.080261      1.511686
  H      -4.763480      0.343846      1.811276
  H      -6.764910      1.360421      0.778383
  H      -6.147245      2.844946     -3.416485
  H      -8.163621      3.823567     -4.464833
  H     -10.423109      3.362240     -3.513444
  H     -10.637868      1.894491     -1.507559
  H      -8.623505      0.890333     -0.479379
  H      -4.985778      0.892666     -3.116382
  H      -2.975255     -0.097102     -2.073151
  H      -8.185712     -2.553476      2.469719
  H      -6.745027     -1.647643      1.930224
  H      -7.842210     -0.952067      3.150014
  H      -5.837473     -1.726489      4.275698
  H      -8.090352     -3.738929      4.795392
  H      -8.099195     -2.078408      5.365718
  H      -6.331102     -2.445859      6.929534
  H      -5.680505     -3.790377      5.992997
  H      -7.706980     -5.759397      5.693185
  H      -8.742479     -7.424320      7.171575
  H      -8.393427     -8.990106      8.734976
  H      -9.437785    -10.672216     10.215520
  H     -10.709300     -9.949681     12.242566
  H     -10.933308     -7.518084     12.750788
  H      -9.927955     -5.836022     11.246805
  H      -8.008607     -4.872668     10.561974
  H      -7.010613     -3.185080      9.066147
  H      -0.789657     -4.505768      5.995759
  H      -0.842760     -4.474439      7.781672
  H      -1.143038     -5.993978      6.910126
  H      -2.859211     -3.452950      6.735934
  H      -3.591269     -4.082631      8.772334
  H      -4.653759     -5.084694      7.798977
  H      -2.106754     -5.987990      9.265614
  H      -3.056223     -7.061059      8.234987
  H      -3.483217     -4.723397     11.176310
  H      -5.076570     -5.140004     13.011192
  H      -6.656042     -9.324506     13.215139
  H      -8.321928     -9.714257     15.004468
  H      -9.500830     -7.787850     16.062234
  H      -8.998401     -5.467393     15.296593
  H      -7.348237     -5.083506     13.489483
  H      -6.470142     -8.679771     10.994802
  H      -4.863672     -8.268174      9.165810
  N      -3.377103     -1.972465      4.673158
  H      -2.423925     -1.602431      4.736974
  H      -3.906260     -1.564869      5.448548
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038942857959
  N      -2.388854     -3.953354      2.539553
  C      -2.407149     -5.122110      1.662624
  C      -2.996445     -6.308735      2.413424
  N      -4.230050     -5.899350      3.126255
  C      -5.383922     -5.700054      2.217815
  C      -6.390239     -4.747821      2.850771
  N      -5.689104     -3.608332      3.434710
  Mo     -3.784904     -3.880761      3.975164
  N      -3.450315     -5.022015      5.566326
  C      -3.615601     -6.467147      5.444846
  C      -4.547951     -6.774302      4.278747
  H      -4.073893     -6.896998      6.353465
  H      -2.643241     -6.985151      5.313555
  H      -5.578661     -6.543312      4.580229
  H      -4.503596     -7.841023      3.991057
  H      -7.100666     -4.433397      2.065232
  H      -6.998628     -5.289182      3.604546
  H      -4.991486     -5.248247      1.296773
  H      -5.853259     -6.666521      1.955543
  H      -1.390203     -5.403828      1.333766
  H      -2.985390     -4.933187      0.734374
  H      -2.282375     -6.640689      3.179833
  H      -3.195077     -7.159004      1.735238
  C      -0.469694     -2.932792      1.287421
  C      -1.841825     -2.726422      1.936891
  C      -2.858834     -2.075980      0.979819
  C      -2.529569     -0.623902      0.599844
  C      -3.710721      0.051297     -0.045387
  C      -4.798195      0.470661      0.736916
  C      -5.930024      1.033842      0.154856
  C      -6.020252      1.204771     -1.238636
  C      -7.225179      1.798319     -1.858196
  C      -7.125597      2.625222     -2.991652
  C      -8.262453      3.182668     -3.575624
  C      -9.527137      2.926725     -3.039781
  C      -9.642425      2.107368     -1.913689
  C      -8.505212      1.550037     -1.330387
  C      -4.927998      0.792114     -2.019937
  C      -3.797202      0.224999     -1.432509
  C      -7.388476     -1.898484      2.771607
  C      -6.550577     -2.510073      3.901333
  C      -7.446580     -2.920641      5.089140
  C      -6.640096     -3.335587      6.328177
  C      -7.306182     -4.330613      7.241302
  C      -7.791889     -5.550535      6.744024
  C      -8.364065     -6.501629      7.583138
  C      -8.471621     -6.280245      8.967709
  C      -9.079902     -7.291552      9.858380
  C      -8.966989     -8.665783      9.579149
  C      -9.532568     -9.620057     10.424175
  C     -10.223927     -9.223184     11.571986
  C     -10.344532     -7.863042     11.863230
  C      -9.780786     -6.910525     11.016472
  C      -7.976206     -5.065026      9.469023
  C      -7.409846     -4.112776      8.622072
  C      -1.325777     -4.905452      6.871583
  C      -2.816279     -4.547681      6.808859
  C      -3.606062     -4.945132      8.084651
  C      -3.129383     -6.175040      8.879247
  C      -4.056409     -6.465351     10.031651
  C      -4.131723     -5.596886     11.131383
  C      -5.033363     -5.821551     12.167942
  C      -5.893010     -6.933796     12.151960
  C      -6.869085     -7.162139     13.238598
  C      -7.175328     -8.461344     13.677196
  C      -8.107170     -8.674927     14.691936
  C      -8.756799     -7.593424     15.291252
  C      -8.462723     -6.295386     14.866214
  C      -7.528967     -6.083155     13.852528
  C      -5.805254     -7.812530     11.060954
  C      -4.908782     -7.576459     10.020047
  H       0.214689     -3.442678      1.981140
  H      -0.024352     -1.963084      1.023080
  H      -0.537031     -3.528191      0.364470
  H      -1.706051     -2.016916      2.768664
  H      -3.834279     -2.086588      1.492047
  H      -2.971511     -2.681163      0.064206
  H      -1.660299     -0.584507     -0.074119
  H      -2.253739     -0.080712      1.520050
  H      -4.750230      0.352489      1.822758
  H      -6.750628      1.370487      0.791464
  H      -6.140596      2.852701     -3.403726
  H      -8.159236      3.828744     -4.449704
  H     -10.416620      3.363205     -3.496495
  H     -10.625960      1.893376     -1.491185
  H      -8.609065      0.891511     -0.465843
  H      -4.976216      0.893001     -3.105965
  H      -2.966652     -0.099210     -2.064884
  H      -8.194158     -2.571931      2.441808
  H      -6.756335     -1.661963      1.904142
  H      -7.860958     -0.967291      3.117397
  H      -5.856814     -1.728354      4.250732
  H      -8.103779     -3.745829      4.771393
  H      -8.118646     -2.083581      5.338621
  H      -6.348625     -2.444392      6.905337
  H      -5.696746     -3.791963      5.972312
  H      -7.729588     -5.757977      5.673110
  H      -8.754947     -7.426347      7.154461
  H      -8.402800     -8.991088      8.702881
  H      -9.421960    -10.680981     10.190993
  H     -10.657716     -9.969071     12.239930
  H     -10.873271     -7.540421     12.761554
  H      -9.895360     -5.850696     11.249234
  H      -8.005541     -4.875827     10.543333
  H      -7.020538     -3.183264      9.044969
  H      -0.813933     -4.504408      5.984750
  H      -0.855096     -4.473170      7.767990
  H      -1.159197     -5.992025      6.900017
  H      -2.877031     -3.452368      6.735751
  H      -3.594091     -4.085097      8.774303
  H      -4.662546     -5.084466      7.807806
  H      -2.111094     -5.992366      9.258836
  H      -3.067403     -7.063046      8.232874
  H      -3.468267     -4.729475     11.177863
  H      -5.056368     -5.137599     13.018919
  H      -6.663568     -9.312012     13.224266
  H      -8.326323     -9.692999     15.018747
  H      -9.488273     -7.760583     16.083993
  H      -8.971509     -5.443033     15.320593
  H      -7.324899     -5.067387     13.508511
  H      -6.480032     -8.667625     11.005635
  H      -4.879719     -8.263083      9.170014
  N      -3.400008     -1.973869      4.672582
  H      -2.450388     -1.599723      4.743138
  H      -3.940669     -1.559816      5.436169
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038934405367
  N      -2.387534     -3.947684      2.537271
  C      -2.410137     -5.115494      1.658912
  C      -2.995940     -6.302930      2.411419
  N      -4.226334     -5.894252      3.130896
  C      -5.384883     -5.693717      2.228066
  C      -6.388642     -4.742414      2.867511
  N      -5.684558     -3.603989      3.450082
  Mo     -3.777025     -3.876213      3.980026
  N      -3.435232     -5.019133      5.568441
  C      -3.600125     -6.464325      5.446052
  C      -4.538405     -6.770645      4.284076
  H      -4.053462     -6.895814      6.356642
  H      -2.627902     -6.981639      5.309089
  H      -5.567925     -6.540815      4.590838
  H      -4.494545     -7.837005      3.994986
  H      -7.103293     -4.426704      2.085818
  H      -6.993405     -5.285035      3.623700
  H      -4.996997     -5.240503      1.305493
  H      -5.855451     -6.659774      1.966625
  H      -1.394595     -5.396893      1.324615
  H      -2.993096     -4.925594      0.733498
  H      -2.277937     -6.635829      3.174033
  H      -3.197832     -7.152371      1.733074
  C      -0.473419     -2.926570      1.277836
  C      -1.843366     -2.720598      1.932358
  C      -2.864376     -2.071752      0.978300
  C      -2.533686     -0.621209      0.591072
  C      -3.715000      0.051306     -0.055924
  C      -4.802997      0.471740      0.724935
  C      -5.934852      1.031248      0.140571
  C      -6.024374      1.198430     -1.253417
  C      -7.229669      1.789004     -1.874727
  C      -7.131744      2.616319     -3.007758
  C      -8.270252      3.173610     -3.590527
  C      -9.534763      2.916659     -3.054118
  C      -9.648037      2.096166     -1.929182
  C      -8.509243      1.539164     -1.346968
  C      -4.931589      0.784807     -2.033302
  C      -3.801087      0.220377     -1.443791
  C      -7.382993     -1.889878      2.795934
  C      -6.543055     -2.505561      3.921980
  C      -7.436502     -2.918083      5.111036
  C      -6.627857     -3.335304      6.348076
  C      -7.294074     -4.330373      7.261380
  C      -7.777745     -5.551640      6.764266
  C      -8.356218     -6.499353      7.603034
  C      -8.472026     -6.273212      8.987030
  C      -9.090115     -7.279334      9.876956
  C      -8.986020     -8.654524      9.600173
  C      -9.561820     -9.603886     10.444058
  C     -10.253987     -9.201034     11.588550
  C     -10.365379     -7.839843     11.877638
  C      -9.792116     -6.892151     11.031582
  C      -7.976624     -5.057855      9.488410
  C      -7.404249     -4.108813      8.641827
  C      -1.309726     -4.908938      6.870882
  C      -2.798587     -4.546054      6.809717
  C      -3.588592     -4.941328      8.086029
  C      -3.115194     -6.172453      8.879917
  C      -4.048070     -6.466076     10.027058
  C      -4.131934     -5.599608     11.128391
  C      -5.039277     -5.828727     12.159437
  C      -5.896239     -6.943933     12.135874
  C      -6.877523     -7.179121     13.216371
  C      -7.181516     -8.481359     13.647916
  C      -8.116366     -8.701926     14.657773
  C      -8.771688     -7.624496     15.259076
  C      -8.480731     -6.323200     14.840564
  C      -7.544016     -6.104003     13.831670
  C      -5.799750     -7.820550     11.043374
  C      -4.897682     -7.579827     10.008224
  H       0.213532     -3.436211      1.969347
  H      -0.029121     -1.956686      1.011835
  H      -0.543977     -3.522147      0.355086
  H      -1.704624     -2.010389      2.763167
  H      -3.837722     -2.078953      1.496355
  H      -2.983139     -2.680641      0.064686
  H      -1.664920     -0.585699     -0.085199
  H      -2.255662     -0.073294      1.508946
  H      -4.755620      0.356571      1.811127
  H      -6.756113      1.368466      0.775764
  H      -6.147430      2.845792     -3.418821
  H      -8.168778      3.820999     -4.463279
  H     -10.425848      3.353701     -3.509290
  H     -10.631537      1.881659     -1.505934
  H      -8.611714      0.880669     -0.482268
  H      -4.979460      0.882353     -3.119828
  H      -2.970149     -0.105183     -2.075072
  H      -8.189744     -2.561914      2.465854
  H      -6.752533     -1.651192      1.927699
  H      -7.854181     -0.959407      3.145624
  H      -5.847386     -1.725718      4.271703
  H      -8.094739     -3.742498      4.793391
  H      -8.107813     -2.081171      5.363317
  H      -6.335759     -2.444578      6.925834
  H      -5.685024     -3.791418      5.990619
  H      -7.709773     -5.762173      5.693453
  H      -8.745962     -7.425108      7.174466
  H      -8.421596     -8.984409      8.726441
  H      -9.458269    -10.665758     10.212734
  H     -10.695453     -9.943163     12.255807
  H     -10.894536     -7.512664     12.773554
  H      -9.899420     -5.831341     11.262386
  H      -8.013037     -4.865167     10.562744
  H      -7.017062     -3.178040      9.064799
  H      -0.798433     -4.510967      5.982896
  H      -0.836350     -4.476804      7.765327
  H      -1.146635     -5.995833      6.901179
  H      -2.855676     -3.450673      6.736265
  H      -3.574938     -4.081930      8.775300
  H      -4.644838     -5.078474      7.809281
  H      -2.098248     -5.990787      9.264151
  H      -3.050625     -7.058638      8.231547
  H      -3.470371     -4.730928     11.180867
  H      -5.068193     -5.147419     13.012216
  H      -6.664612     -9.329009     13.193786
  H      -8.332950     -9.722606     14.979712
  H      -9.504814     -7.797282     16.048408
  H      -8.993472     -5.474245     15.296903
  H      -7.341854     -5.085930     13.492799
  H      -6.471567     -8.679011     10.982494
  H      -4.861156     -8.265973      9.156989
  N      -3.387942     -1.969979      4.677458
  H      -2.438363     -1.594989      4.739002
  H      -3.922666     -1.559557      5.447288
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038952873713
  N      -2.386589     -3.950348      2.537697
  C      -2.407278     -5.118208      1.659527
  C      -2.994450     -6.305645      2.410911
  N      -4.226312     -5.897149      3.127588
  C      -5.382737     -5.696777      2.222437
  C      -6.387644     -4.745498      2.859497
  N      -5.684793     -3.606827      3.442967
  Mo     -3.778845     -3.879513      3.977438
  N      -3.439620     -5.022259      5.566513
  C      -3.604895     -6.467441      5.443757
  C      -4.540956     -6.773344      4.280157
  H      -4.060097     -6.898776      6.353346
  H      -2.632707     -6.985027      5.308575
  H      -5.570813     -6.542615      4.584988
  H      -4.497509     -7.839794      3.991287
  H      -7.100479     -4.430104      2.076289
  H      -6.993968     -5.287935      3.614410
  H      -4.992882     -5.243547      1.300829
  H      -5.852710     -6.662891      1.960105
  H      -1.391143     -5.399598      1.327451
  H      -2.988193     -4.928409      0.732976
  H      -2.278113     -6.638219      3.175080
  H      -3.194688     -7.155276      1.732382
  C      -0.471445     -2.928212      1.281008
  C      -1.841987     -2.722773      1.934251
  C      -2.861904     -2.072799      0.979975
  C      -2.532220     -0.621719      0.595822
  C      -3.714037      0.052191     -0.049316
  C      -4.801171      0.472408      0.733084
  C      -5.933630      1.033535      0.150739
  C      -6.024722      1.202031     -1.242981
  C      -7.230618      1.793292     -1.862695
  C      -7.132979      2.619862     -2.996605
  C      -8.271298      3.176066     -3.579666
  C      -9.535380      2.918917     -3.042630
  C      -9.648558      2.099511     -1.916451
  C      -8.509934      1.543571     -1.333947
  C      -4.932712      0.788839     -2.024358
  C      -3.801448      0.223340     -1.436717
  C      -7.384492     -1.895096      2.786236
  C      -6.544621     -2.508828      3.913175
  C      -7.438387     -2.920974      5.101974
  C      -6.630253     -3.337866      6.339347
  C      -7.297426     -4.332353      7.252317
  C      -7.782488     -5.552594      6.754781
  C      -8.359006     -6.501722      7.593120
  C      -8.471699     -6.277854      8.977120
  C      -9.085939     -7.286573      9.866657
  C      -8.975664     -8.661377      9.589569
  C      -9.547533     -9.613229     10.433181
  C     -10.242330     -9.213252     11.577485
  C     -10.359982     -7.852475     11.866791
  C      -9.790204     -6.902330     11.021290
  C      -7.976135     -5.062815      9.478843
  C      -7.405386     -4.112506      8.632646
  C      -1.314517     -4.910668      6.871347
  C      -2.804222     -4.549364      6.808909
  C      -3.594956     -4.945682      8.084569
  C      -3.120219     -6.176020      8.879515
  C      -4.050812     -6.466960     10.028955
  C      -4.129727     -5.599248     11.129187
  C      -5.035369     -5.824300     12.162320
  C      -5.895625     -6.936299     12.142173
  C      -6.875738     -7.165641     13.224977
  C      -7.184992     -8.465533     13.659526
  C      -8.119725     -8.680214     14.671115
  C      -8.769454     -7.599120     15.271264
  C      -8.472724     -6.300288     14.850103
  C      -7.536149     -6.086963     13.839485
  C      -5.803965     -7.814428     11.050866
  C      -4.903481     -7.577867     10.013501
  H       0.214832     -3.438313      1.972620
  H      -0.027057     -1.958284      1.016143
  H      -0.541015     -3.523092      0.357911
  H      -1.704379     -2.013466      2.765899
  H      -3.835643     -2.081471      1.496122
  H      -2.978696     -2.679850      0.065739
  H      -1.663988     -0.584765     -0.080107
  H      -2.254265     -0.075892      1.514257
  H      -4.752583      0.356200      1.819087
  H      -6.754144      1.370501      0.787231
  H      -6.148576      2.848568     -3.409258
  H      -8.169753      3.822238     -4.453814
  H     -10.426081      3.354559     -3.498508
  H     -10.631561      1.884508     -1.493115
  H      -8.612178      0.885310     -0.468962
  H      -4.981664      0.887690     -3.110594
  H      -2.971177     -0.101703     -2.069148
  H      -8.190084     -2.568273      2.456023
  H      -6.753820     -1.656078      1.918424
  H      -7.857214     -0.965111      3.135028
  H      -5.849861     -1.728020      4.262353
  H      -8.096180     -3.745706      4.784255
  H      -8.110033     -2.084224      5.353817
  H      -6.337484     -2.447279      6.916903
  H      -5.687589     -3.794852      5.982417
  H      -7.716638     -5.761539      5.684110
  H      -8.749451     -7.426774      7.164308
  H      -8.408910     -8.988930      8.716052
  H      -9.438955    -10.674741     10.201802
  H     -10.680949     -9.957315     12.244387
  H     -10.891192     -7.527526     12.762592
  H      -9.902285     -5.841905     11.252316
  H      -8.009726     -4.872015     10.552964
  H      -7.016831     -3.182695      9.055807
  H      -0.801958     -4.511219      5.984214
  H      -0.842579     -4.479047      7.767435
  H      -1.150591     -5.997630      6.900210
  H      -2.862608     -3.453892      6.736136
  H      -3.582812     -4.085734      8.774041
  H      -4.651228     -5.084271      7.807000
  H      -2.102798     -5.993798      9.261854
  H      -3.056841     -7.063474      8.232605
  H      -3.465881     -4.732346     11.178874
  H      -5.060937     -5.141203     13.013887
  H      -6.672943     -9.316019     13.206161
  H      -8.340891     -9.699002     14.994955
  H      -9.502865     -7.767259     16.061702
  H      -8.981279     -5.448323     15.305294
  H      -7.329861     -5.070559     13.498520
  H      -6.478688     -8.669792     10.992458
  H      -4.871201     -8.264355      9.163188
  N      -3.391798     -1.973399      4.675881
  H      -2.442321     -1.598491      4.742045
  H      -3.929762     -1.560624      5.442051
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038958039057
  N      -2.382783     -3.949171      2.538739
  C      -2.403370     -5.116842      1.660418
  C      -2.990912     -6.304404      2.411088
  N      -4.222924     -5.896043      3.127204
  C      -5.378775     -5.694765      2.221814
  C      -6.383426     -4.743634      2.859054
  N      -5.680485     -3.605486      3.443415
  Mo     -3.775118     -3.879334      3.978349
  N      -3.435644     -5.023228      5.566539
  C      -3.602002     -6.468127      5.442729
  C      -4.538426     -6.772450      4.279232
  H      -4.057029     -6.899830      6.352102
  H      -2.630328     -6.986176      5.306707
  H      -5.567898     -6.540503      4.584150
  H      -4.496349     -7.838814      3.989820
  H      -7.095700     -4.427630      2.075799
  H      -6.990182     -5.286330      3.613218
  H      -4.988399     -5.241017      1.300836
  H      -5.848937     -6.660584      1.958621
  H      -1.387274     -5.398283      1.328636
  H      -2.983872     -4.926773      0.733813
  H      -2.275077     -6.637211      3.175468
  H      -3.190914     -7.153836      1.732262
  C      -0.469843     -2.924894      1.280616
  C      -1.840016     -2.720872      1.934903
  C      -2.861609     -2.072188      0.981583
  C      -2.534144     -0.621109      0.596259
  C      -3.717259      0.051331     -0.048213
  C      -4.804305      0.470328      0.734812
  C      -5.937907      1.030376      0.153238
  C      -6.030285      1.198818     -1.240445
  C      -7.237002      1.789440     -1.859382
  C      -7.140137      2.615985     -2.993179
  C      -8.278745      3.171197     -3.576204
  C      -9.542492      2.913239     -3.039037
  C      -9.655062      2.094099     -1.912666
  C      -8.516071      1.539073     -1.330264
  C      -4.938377      0.786771     -2.022512
  C      -3.805953      0.222461     -1.435586
  C      -7.380474     -1.893245      2.788090
  C      -6.540215     -2.507709      3.914476
  C      -7.433419     -2.920557      5.103456
  C      -6.625035     -3.338860      6.340266
  C      -7.293663     -4.332712      7.252929
  C      -7.779672     -5.552321      6.754961
  C      -8.358382     -6.500663      7.592727
  C      -8.472651     -6.276408      8.976564
  C      -9.090068     -7.283725      9.865490
  C      -8.979691     -8.658906      9.590388
  C      -9.555561     -9.609251     10.432930
  C     -10.254875     -9.207294     11.573938
  C     -10.372662     -7.846108     11.861245
  C      -9.798477     -6.897519     11.017086
  C      -7.975975     -5.062197      9.478701
  C      -7.402708     -4.112838      8.633061
  C      -1.310592     -4.915957      6.870689
  C      -2.799452     -4.552143      6.809022
  C      -3.590548     -4.948328      8.084346
  C      -3.116744     -6.179037      8.879399
  C      -4.048169     -6.469573     10.028207
  C      -4.126521     -5.602072     11.128539
  C      -5.033033     -5.826337     12.160923
  C      -5.894882     -6.937229     12.140035
  C      -6.875895     -7.165064     13.222269
  C      -7.188951     -8.464452     13.655653
  C      -8.124905     -8.677415     14.666592
  C      -8.772000     -7.595096     15.267391
  C      -8.471335     -6.296825     14.847501
  C      -7.533568     -6.085216     13.837512
  C      -5.803629     -7.815348     11.048755
  C      -4.902213     -7.579637     10.012073
  H       0.217641     -3.434089      1.971833
  H      -0.026733     -1.954457      1.014999
  H      -0.539622     -3.520242      0.357765
  H      -1.702740     -2.011431      2.766494
  H      -3.834461     -2.081661      1.498824
  H      -2.978997     -2.679644      0.067956
  H      -1.666821     -0.583468     -0.080397
  H      -2.255916     -0.074767      1.513920
  H      -4.754698      0.354369      1.820871
  H      -6.758275      1.366647      0.790370
  H      -6.155989      2.845221     -3.406029
  H      -8.177689      3.817252     -4.450377
  H     -10.433396      3.348070     -3.494909
  H     -10.637885      1.878609     -1.489045
  H      -8.617766      0.880889     -0.465282
  H      -4.988217      0.885813     -3.108672
  H      -2.975746     -0.101488     -2.068488
  H      -8.185596     -2.566663      2.456813
  H      -6.749847     -1.652425      1.920678
  H      -7.854103     -0.964103      3.137979
  H      -5.845195     -1.727015      4.263703
  H      -8.091530     -3.744903      4.785403
  H      -8.104814     -2.084010      5.356466
  H      -6.330883     -2.448917      6.918056
  H      -5.682943     -3.796786      5.983120
  H      -7.712998     -5.761211      5.684395
  H      -8.749743     -7.425039      7.163668
  H      -8.409865     -8.987853      8.719249
  H      -9.446942    -10.671083     10.203167
  H     -10.697043     -9.950164     12.239751
  H     -10.907688     -7.519607     12.754328
  H      -9.910842     -5.836714     11.246275
  H      -8.010714     -4.871343     10.552748
  H      -7.013173     -3.183704      9.056500
  H      -0.798021     -4.517479      5.983414
  H      -0.837447     -4.485329      7.766277
  H      -1.148570     -6.003130      6.899505
  H      -2.856321     -3.456613      6.736753
  H      -3.578122     -4.088583      8.773846
  H      -4.646717     -5.086317      7.806627
  H      -2.099619     -5.997170      9.262397
  H      -3.053261     -7.066446      8.232466
  H      -3.461569     -4.735837     11.178803
  H      -5.058117     -5.143273     13.012498
  H      -6.679235     -9.315937     13.201801
  H      -8.349404     -9.695741     14.989123
  H      -9.506723     -7.761865     16.057103
  H      -8.978074     -5.443730     15.302947
  H      -7.324378     -5.069067     13.497609
  H      -6.479239     -8.670003     10.989829
  H      -4.870038     -8.266222      9.161901
  N      -3.387732     -1.974042      4.678311
  H      -2.438234     -1.599218      4.745915
  H      -3.926604     -1.559885      5.443227
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038970843409
  N      -2.373184     -3.945241      2.536884
  C      -2.395959     -5.111010      1.656104
  C      -2.981599     -6.300280      2.405501
  N      -4.212183     -5.893923      3.125041
  C      -5.369787     -5.689797      2.222827
  C      -6.372743     -4.740447      2.865119
  N      -5.667912     -3.604155      3.450693
  Mo     -3.761842     -3.880493      3.980427
  N      -3.417113     -5.028416      5.564551
  C      -3.584711     -6.473014      5.436589
  C      -4.525465     -6.772891      4.275726
  H      -4.036143     -6.907779      6.346229
  H      -2.613851     -6.990898      5.294759
  H      -5.553480     -6.539542      4.584545
  H      -4.486525     -7.838651      3.983557
  H      -7.086727     -4.422257      2.084366
  H      -6.977984     -5.285060      3.619079
  H      -4.981348     -5.232989      1.302574
  H      -5.840722     -6.654687      1.957619
  H      -1.380706     -5.391924      1.321200
  H      -2.978617     -4.918963      0.731294
  H      -2.264021     -6.634358      3.167677
  H      -3.182567     -7.148380      1.725281
  C      -0.468793     -2.914669      1.271813
  C      -1.836199     -2.714431      1.932957
  C      -2.863898     -2.066665      0.985767
  C      -2.538694     -0.616933      0.594419
  C      -3.725152      0.053189     -0.046725
  C      -4.810377      0.471942      0.739008
  C      -5.947229      1.028605      0.160165
  C      -6.044599      1.194152     -1.233470
  C      -7.254904      1.780174     -1.849905
  C      -7.163504      2.605431     -2.985235
  C      -8.305258      3.155642     -3.566638
  C      -9.566717      2.893865     -3.026236
  C      -9.673942      2.076116     -1.898093
  C      -8.531754      1.526141     -1.317304
  C      -4.954218      0.783184     -2.018204
  C      -3.818715      0.222001     -1.433983
  C      -7.370320     -1.890407      2.805651
  C      -6.525973     -2.507532      3.927349
  C      -7.414873     -2.923658      5.118021
  C      -6.603851     -3.346798      6.351519
  C      -7.277174     -4.338464      7.263030
  C      -7.763629     -5.557263      6.763434
  C      -8.350185     -6.503110      7.598376
  C      -8.472598     -6.276555      8.980900
  C      -9.100781     -7.280197      9.866368
  C      -8.989307     -8.656368      9.596991
  C      -9.578150     -9.602874     10.434844
  C     -10.292071     -9.195805     11.564987
  C     -10.410592     -7.833539     11.846782
  C      -9.822896     -6.888809     11.007713
  C      -7.975224     -5.063446      9.484886
  C      -7.393428     -4.116773      8.641997
  C      -1.292078     -4.931870      6.870723
  C      -2.779804     -4.562038      6.808507
  C      -3.574155     -4.958072      8.082052
  C      -3.102415     -6.188614      8.879267
  C      -4.038372     -6.477013     10.024787
  C      -4.116851     -5.609622     11.125018
  C      -5.029247     -5.829191     12.153017
  C      -5.897843     -6.934397     12.127751
  C      -6.885539     -7.155401     13.205400
  C      -7.214002     -8.452652     13.634064
  C      -8.155756     -8.658656     14.641188
  C      -8.793084     -7.571445     15.243275
  C      -8.476940     -6.275340     14.828314
  C      -7.533704     -6.070633     13.821884
  C      -5.805711     -7.813156     11.037141
  C      -4.897837     -7.582655     10.004921
  H       0.222878     -3.423695      1.958829
  H      -0.028733     -1.943175      1.005475
  H      -0.541965     -3.508922      0.348591
  H      -1.697014     -2.006290      2.765291
  H      -3.832974     -2.074557      1.509845
  H      -2.988021     -2.676279      0.074676
  H      -1.675066     -0.581862     -0.086907
  H      -2.255592     -0.067286      1.508507
  H      -4.756997      0.358444      1.825042
  H      -6.766406      1.363981      0.799207
  H      -6.181177      2.837474     -3.400739
  H      -8.208356      3.800733     -4.442155
  H     -10.460082      3.324663     -3.480878
  H     -10.654981      1.857732     -1.471840
  H      -8.629179      0.868947     -0.450924
  H      -5.007788      0.880199     -3.104298
  H      -2.989946     -0.101614     -2.068929
  H      -8.174144     -2.564543      2.472841
  H      -6.742401     -1.643415      1.938144
  H      -7.846307     -0.964481      3.160982
  H      -5.829744     -1.727541      4.275662
  H      -8.074046     -3.746981      4.799527
  H      -8.085456     -2.088050      5.376169
  H      -6.305006     -2.458926      6.930109
  H      -5.663949     -3.807997      5.992672
  H      -7.691368     -5.767090      5.693638
  H      -8.741820     -7.426846      7.168253
  H      -8.408952     -8.988750      8.734052
  H      -9.468696    -10.665617     10.209928
  H     -10.745125     -9.935744     12.226686
  H     -10.957289     -7.503163     12.731399
  H      -9.935868     -5.826973     11.231846
  H      -8.016459     -4.871550     10.558267
  H      -7.003554     -3.188338      9.066710
  H      -0.776680     -4.534828      5.984099
  H      -0.817767     -4.503987      7.767481
  H      -1.135009     -6.019970      6.898225
  H      -2.833028     -3.466070      6.738472
  H      -3.564210     -4.097762      8.771700
  H      -4.629757     -5.096869      7.801222
  H      -2.086674     -6.006566      9.265781
  H      -3.037104     -7.076685      8.233123
  H      -3.447359     -4.747166     11.178497
  H      -5.054195     -5.145997     13.004431
  H      -6.712020     -9.308356     13.179736
  H      -8.392615     -9.675483     14.959397
  H      -9.532483     -7.732926     16.029857
  H      -8.975897     -5.418185     15.284519
  H      -7.312584     -5.055690     13.486099
  H      -6.485636     -8.663511     10.974932
  H      -4.865063     -8.269352      9.155336
  N      -3.372277     -1.977817      4.685364
  H      -2.422951     -1.602184      4.752488
  H      -3.911232     -1.561581      5.449063
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038978152669
  N      -2.365010     -3.940358      2.534542
  C      -2.390076     -5.104474      1.651636
  C      -2.972850     -6.295531      2.400526
  N      -4.201555     -5.891439      3.124585
  C      -5.361953     -5.685558      2.226451
  C      -6.363180     -4.738115      2.874198
  N      -5.656522     -3.603098      3.460013
  Mo     -3.749009     -3.880254      3.983012
  N      -3.397934     -5.031425      5.563503
  C      -3.565614     -6.475884      5.432254
  C      -4.510974     -6.772967      4.274435
  H      -4.012747     -6.913570      6.342660
  H      -2.595105     -6.992897      5.284641
  H      -5.537769     -6.539797      4.587469
  H      -4.473578     -7.838122      3.979809
  H      -7.079793     -4.418371      2.096471
  H      -6.965987     -5.284649      3.628827
  H      -4.976520     -5.226162      1.306174
  H      -5.833464     -6.649889      1.960311
  H      -1.375774     -5.384401      1.313005
  H      -2.975639     -4.910978      0.728970
  H      -2.252747     -6.630580      3.159888
  H      -3.175188     -7.142424      1.719248
  C      -0.468227     -2.904199      1.263141
  C      -1.833240     -2.707456      1.930183
  C      -2.866478     -2.061180      0.988124
  C      -2.543902     -0.612708      0.590847
  C      -3.733139      0.054385     -0.048317
  C      -4.816932      0.473434      0.739351
  C      -5.956326      1.026875      0.162291
  C      -6.057680      1.188899     -1.231513
  C      -7.270757      1.771287     -1.846123
  C      -7.183479      2.594825     -2.983038
  C      -8.327942      3.141476     -3.562848
  C      -9.587874      2.877448     -3.019506
  C      -9.690829      2.061001     -1.890164
  C      -8.546035      1.514923     -1.310633
  C      -4.968630      0.777829     -2.018321
  C      -3.830671      0.219826     -1.435788
  C      -7.361270     -1.887848      2.825174
  C      -6.512797     -2.507563      3.942310
  C      -7.397555     -2.926722      5.134821
  C      -6.583861     -3.353791      6.365474
  C      -7.260886     -4.343470      7.276521
  C      -7.746727     -5.562284      6.776291
  C      -8.341875     -6.504480      7.609204
  C      -8.474080     -6.273773      8.990259
  C      -9.114039     -7.272505      9.872841
  C      -9.004613     -8.649890      9.609103
  C      -9.606898     -9.591577     10.442870
  C     -10.332599     -9.178237     11.562973
  C     -10.448894     -7.814651     11.839296
  C      -9.847472     -6.874706     11.004527
  C      -7.976163     -5.061422      9.495187
  C      -7.385417     -4.118461      8.654285
  C      -1.273052     -4.945605      6.869795
  C      -2.758881     -4.568872      6.807817
  C      -3.555634     -4.963349      8.080406
  C      -3.087982     -6.194669      8.878763
  C      -4.029128     -6.481823     10.020350
  C      -4.109897     -5.615259     11.121029
  C      -5.028250     -5.832500     12.144208
  C      -5.900817     -6.934798     12.113602
  C      -6.894499     -7.153329     13.186184
  C      -7.234030     -8.449974     13.608252
  C      -8.180457     -8.653338     14.611321
  C      -8.811536     -7.564024     15.216143
  C      -8.484709     -6.268428     14.807662
  C      -7.537091     -6.066341     13.805008
  C      -5.805711     -7.813253     11.023017
  C      -4.891913     -7.584755      9.995635
  H       0.227122     -3.413000      1.946526
  H      -0.030990     -1.931700      0.996332
  H      -0.544182     -3.497434      0.339542
  H      -1.692369     -2.000086      2.762876
  H      -3.832077     -2.067890      1.518156
  H      -2.996330     -2.672934      0.079540
  H      -1.683313     -0.579643     -0.094060
  H      -2.257448     -0.059795      1.501619
  H      -4.760452      0.362990      1.825575
  H      -6.774471      1.362501      0.802808
  H      -6.202087      2.828043     -3.401474
  H      -8.234224      3.785211     -4.439808
  H     -10.483236      3.304985     -3.473308
  H     -10.670299      1.840229     -1.462433
  H      -8.640029      0.858636     -0.443351
  H      -5.025265      0.872213     -3.104570
  H      -3.003048     -0.104147     -2.072212
  H      -8.164672     -2.562232      2.491987
  H      -6.736260     -1.636199      1.956872
  H      -7.838345     -0.964325      3.185354
  H      -5.815391     -1.728306      4.289705
  H      -8.057779     -3.749189      4.816196
  H      -8.067429     -2.091840      5.397493
  H      -6.281356     -2.467431      6.944589
  H      -5.645723     -3.817525      6.005064
  H      -7.667712     -5.774451      5.707312
  H      -8.733100     -7.428220      7.178660
  H      -8.415900     -8.986769      8.753728
  H      -9.498991    -10.655469     10.222635
  H     -10.796713     -9.914481     12.221156
  H     -11.005117     -7.479517     12.716032
  H      -9.958806     -5.811667     11.223706
  H      -8.025017     -4.867053     10.567874
  H      -6.995832     -3.190230      9.079579
  H      -0.756166     -4.551443      5.983003
  H      -0.796568     -4.519629      7.766031
  H      -1.121161     -6.034368      6.897779
  H      -2.807596     -3.472655      6.738835
  H      -3.545680     -4.103388      8.769664
  H      -4.610567     -5.100570      7.797883
  H      -2.073549     -6.014051      9.268985
  H      -3.021657     -7.082352      8.232543
  H      -3.437497     -4.755381     11.178641
  H      -5.054648     -5.149988     12.996093
  H      -6.737018     -9.307622     13.152221
  H      -8.425922     -9.669929     14.924088
  H      -9.554444     -7.723606     15.999589
  H      -8.978585     -5.409469     15.265896
  H      -7.307712     -5.051458     13.474416
  H      -6.487335     -8.662530     10.957101
  H      -4.856315     -8.271877      9.146231
  N      -3.357274     -1.979508      4.691377
  H      -2.408401     -1.602424      4.754769
  H      -3.894860     -1.563303      5.456142
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038981254981
  N      -2.360527     -3.938235      2.533388
  C      -2.386841     -5.101478      1.649161
  C      -2.968823     -6.293243      2.397410
  N      -4.196768     -5.889887      3.123323
  C      -5.358382     -5.682752      2.226767
  C      -6.358720     -4.735832      2.877059
  N      -5.650935     -3.601524      3.462949
  Mo     -3.742966     -3.879943      3.983699
  N      -3.390717     -5.032908      5.562675
  C      -3.558066     -6.477215      5.429504
  C      -4.504924     -6.772749      4.272528
  H      -4.003637     -6.916474      6.339988
  H      -2.587556     -6.993640      5.279644
  H      -5.531331     -6.539772      4.587027
  H      -4.468009     -7.837522      3.976485
  H      -7.076578     -4.415211      2.100586
  H      -6.960505     -5.282961      3.632145
  H      -4.974083     -5.222344      1.306449
  H      -5.830363     -6.646689      1.960078
  H      -1.372877     -5.381251      1.308893
  H      -2.973606     -4.906974      0.727338
  H      -2.247808     -6.629168      3.155641
  H      -3.171979     -7.139373      1.715326
  C      -0.466872     -2.900279      1.258861
  C      -1.830652     -2.704567      1.928738
  C      -2.866388     -2.058920      0.988993
  C      -2.543608     -0.611304      0.587526
  C      -3.734514      0.054727     -0.049479
  C      -4.816951      0.473689      0.739870
  C      -5.958068      1.024688      0.164306
  C      -6.062450      1.184858     -1.229414
  C      -7.277648      1.764222     -1.842385
  C      -7.194716      2.587850     -2.979373
  C      -8.341634      3.132016     -3.557074
  C      -9.599840      2.865573     -3.011227
  C      -9.698576      2.049442     -1.881299
  C      -8.551173      1.505569     -1.304227
  C      -4.974559      0.774470     -2.017803
  C      -3.835063      0.218361     -1.436909
  C      -7.356527     -1.885322      2.832435
  C      -6.506081     -2.506045      3.947533
  C      -7.388825     -2.926067      5.141102
  C      -6.573993     -3.355444      6.370141
  C      -7.253024     -4.344070      7.280870
  C      -7.737673     -5.563293      6.780099
  C      -8.336673     -6.504091      7.611804
  C      -8.474407     -6.271336      8.992182
  C      -9.119515     -7.268228      9.873090
  C      -9.010991     -8.646028      9.611216
  C      -9.618838     -9.586004     10.442890
  C     -10.349429     -9.170455     11.558880
  C     -10.464827     -7.806408     11.833357
  C      -9.857753     -6.868150     11.000748
  C      -7.977199     -5.058868      9.497821
  C      -7.382333     -4.117381      8.658094
  C      -1.266684     -4.949599      6.870836
  C      -2.752240     -4.571822      6.807901
  C      -3.550593     -4.966808      8.079436
  C      -3.083663     -6.197869      8.878659
  C      -4.026692     -6.484509     10.018889
  C      -4.107472     -5.618447     11.120166
  C      -5.027850     -5.834776     12.141727
  C      -5.902901     -6.935299     12.108812
  C      -6.898930     -7.152370     13.179556
  C      -7.244050     -8.448703     13.598320
  C      -8.192107     -8.650532     14.600081
  C      -8.819182     -7.559982     15.207189
  C      -8.486923     -6.264652     14.801970
  C      -7.537880     -6.064105     13.800405
  C      -5.807551     -7.813361     11.017850
  C      -4.891464     -7.586111      9.992178
  H       0.230199     -3.408709      1.940843
  H      -0.030713     -1.927389      0.991173
  H      -0.544344     -3.493567      0.335305
  H      -1.688758     -1.997483      2.761551
  H      -3.830398     -2.063747      1.522739
  H      -3.000146     -2.672664      0.081728
  H      -1.685072     -0.580443     -0.100763
  H      -2.253463     -0.056087      1.496313
  H      -4.758230      0.364493      1.826043
  H      -6.775338      1.359705      0.805861
  H      -6.215330      2.823988     -3.398459
  H      -8.251424      3.776353     -4.433588
  H     -10.497468      3.291801     -3.462710
  H     -10.677190      1.827853     -1.450299
  H      -8.641999      0.849906     -0.435938
  H      -5.033479      0.867413     -3.104020
  H      -3.008503     -0.105525     -2.074553
  H      -8.160643     -2.559357      2.500147
  H      -6.733110     -1.632926      1.963227
  H      -7.832878     -0.962005      3.194223
  H      -5.807873     -1.727074      4.294128
  H      -8.050027     -3.747760      4.822619
  H      -8.057741     -2.091210      5.405946
  H      -6.268996     -2.470039      6.949388
  H      -5.637338     -3.821220      6.008710
  H      -7.654596     -5.776722      5.711468
  H      -8.726883     -7.428149      7.180762
  H      -8.418798     -8.984514      8.758961
  H      -9.511626    -10.650266     10.224203
  H     -10.818186     -9.905356     12.215268
  H     -11.025196     -7.469613     12.706754
  H      -9.968545     -5.804722     11.218186
  H      -8.030391     -4.863041     10.570298
  H      -6.993705     -3.188810      9.083890
  H      -0.748766     -4.555424      5.984621
  H      -0.790572     -4.524348      7.767679
  H      -1.115548     -6.038504      6.898403
  H      -2.800319     -3.475514      6.739692
  H      -3.542354     -4.106746      8.768849
  H      -4.605120     -5.104684      7.795254
  H      -2.069729     -6.017004      9.270386
  H      -3.016345     -7.085765      8.232629
  H      -3.433334     -4.759861     11.179486
  H      -5.053911     -5.152982     12.994118
  H      -6.750138     -9.307519     13.140772
  H      -8.441935     -9.666997     14.910084
  H      -9.563207     -7.718421     15.989728
  H      -8.977536     -5.404650     15.261948
  H      -7.304233     -5.049276     13.472539
  H      -6.490708     -8.661287     10.950291
  H      -4.855716     -8.272906      9.142501
  N      -3.349845     -1.980332      4.694167
  H      -2.400938     -1.603421      4.758038
  H      -3.888234     -1.562844      5.457642
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038985374396
  N      -2.360183     -3.938374      2.532166
  C      -2.386042     -5.101726      1.648157
  C      -2.967301     -6.293753      2.396635
  N      -4.195177     -5.890974      3.122924
  C      -5.357160     -5.684975      2.226665
  C      -6.357732     -4.738246      2.876666
  N      -5.650472     -3.603353      3.462010
  Mo     -3.742399     -3.880204      3.982623
  N      -3.390133     -5.032692      5.562211
  C      -3.555958     -6.477137      5.429320
  C      -4.502253     -6.774190      4.272135
  H      -4.001320     -6.916525      6.339830
  H      -2.584871     -6.992617      5.280012
  H      -5.529136     -6.542997      4.586359
  H      -4.463459     -7.838882      3.976087
  H      -7.075825     -4.418280      2.100311
  H      -6.959104     -5.285357      3.632064
  H      -4.973374     -5.224977      1.305977
  H      -5.828726     -6.649319      1.960714
  H      -1.372024     -5.380899      1.307824
  H      -2.973019     -4.907693      0.726424
  H      -2.245941     -6.629386      3.154596
  H      -3.170349     -7.139954      1.714669
  C      -0.466095     -2.900593      1.257714
  C      -1.829918     -2.704831      1.927539
  C      -2.865542     -2.058967      0.987765
  C      -2.542650     -0.611357      0.586374
  C      -3.733858      0.054936     -0.049751
  C      -4.815449      0.474445      0.740535
  C      -5.956845      1.025854      0.165918
  C      -6.062379      1.185753     -1.227736
  C      -7.277987      1.765274     -1.839750
  C      -7.195779      2.587853     -2.977592
  C      -8.343137      3.131558     -3.554793
  C      -9.601041      2.865648     -3.007646
  C      -9.698965      2.050541     -1.876943
  C      -8.551184      1.507208     -1.300267
  C      -4.975357      0.774710     -2.017095
  C      -3.835553      0.218302     -1.437138
  C      -7.356916     -1.888299      2.830824
  C      -6.505922     -2.508036      3.946191
  C      -7.388647     -2.927645      5.140030
  C      -6.573919     -3.355865      6.369701
  C      -7.253017     -4.343794      7.281121
  C      -7.735413     -5.564423      6.781533
  C      -8.334786     -6.504434      7.613776
  C      -8.474823     -6.269719      8.993535
  C      -9.120347     -7.265937      9.874857
  C      -9.012425     -8.643801      9.613524
  C      -9.620403     -9.583284     10.445612
  C     -10.350387     -9.167196     11.561638
  C     -10.465153     -7.803095     11.835611
  C      -9.858185     -6.865269     11.002401
  C      -7.979569     -5.055917      9.498073
  C      -7.384651     -4.115014      8.657814
  C      -1.266979     -4.947225      6.871430
  C      -2.752691     -4.570731      6.807503
  C      -3.551411     -4.965937      8.078758
  C      -3.084033     -6.196504      8.878249
  C      -4.027204     -6.483662     10.018260
  C      -4.108665     -5.618025     11.119970
  C      -5.029301     -5.834994     12.141281
  C      -5.904150     -6.935502     12.107535
  C      -6.900627     -7.153352     13.177779
  C      -7.245797     -8.450085     13.595393
  C      -8.193466     -8.652701     14.597207
  C      -8.819899     -7.562604     15.205733
  C      -8.487749     -6.266836     14.801574
  C      -7.539269     -6.065511     13.799771
  C      -5.808004     -7.813186     11.016189
  C      -4.891491     -7.585520      9.990885
  H       0.230881     -3.409248      1.939658
  H      -0.029810     -1.927678      0.990336
  H      -0.543480     -3.493591      0.333951
  H      -1.687835     -1.997769      2.760358
  H      -3.829540     -2.063693      1.521504
  H      -2.999427     -2.672542      0.080429
  H      -1.684537     -0.580549     -0.102420
  H      -2.251943     -0.056398      1.495114
  H      -4.755780      0.365333      1.826658
  H      -6.773442      1.361381      0.808133
  H      -6.216466      2.823211     -3.398074
  H      -8.253487      3.774898     -4.432184
  H     -10.498958      3.291213     -3.458992
  H     -10.677166      1.829078     -1.445345
  H      -8.641345      0.852161     -0.431499
  H      -5.035228      0.867477     -3.103284
  H      -3.009660     -0.106076     -2.075478
  H      -8.161872     -2.562257      2.500374
  H      -6.734097     -1.637752      1.960550
  H      -7.832150     -0.964084      3.191600
  H      -5.807997     -1.728631      4.292234
  H      -8.049723     -3.749677      4.821971
  H      -8.057780     -2.092595      5.404136
  H      -6.269183     -2.469886      6.948250
  H      -5.637229     -3.822174      6.008846
  H      -7.650254     -5.779528      5.713393
  H      -8.723239     -7.429627      7.183532
  H      -8.420633     -8.982789      8.761354
  H      -9.513681    -10.647577     10.227286
  H     -10.819154     -9.901704     12.218454
  H     -11.025103     -7.465922     12.709043
  H      -9.968606     -5.801812     11.219453
  H      -8.034592     -4.858367     10.570190
  H      -6.997761     -3.185255      9.082806
  H      -0.749050     -4.552832      5.985426
  H      -0.791816     -4.521134      7.768243
  H      -1.114650     -6.035948      6.899652
  H      -2.801427     -3.474490      6.738976
  H      -3.544311     -4.105732      8.767961
  H      -4.605619     -5.104650      7.793942
  H      -2.070161     -6.015132      9.270174
  H      -3.016162     -7.084408      8.232247
  H      -3.434810     -4.759338     11.179877
  H      -5.055777     -5.153715     12.994086
  H      -6.752060     -9.308687     13.136947
  H      -8.443150     -9.669563     14.906418
  H      -9.563221     -7.721705     15.988625
  H      -8.977631     -5.407243     15.262832
  H      -7.305548     -5.050410     13.472791
  H      -6.490936     -8.661085     10.948043
  H      -4.855366     -8.271918      9.140806
  N      -3.349803     -1.980188      4.692218
  H      -2.400789     -1.603535      4.756381
  H      -3.888096     -1.563832      5.456378
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038991810864
  N      -2.358170     -3.938853      2.529099
  C      -2.382107     -5.102203      1.645042
  C      -2.962169     -6.295017      2.393285
  N      -4.190711     -5.893808      3.119493
  C      -5.353145     -5.690505      2.222913
  C      -6.355118     -4.744270      2.871744
  N      -5.649527     -3.607610      3.455597
  Mo     -3.741582     -3.881255      3.978355
  N      -3.391095     -5.032405      5.559666
  C      -3.552396     -6.477294      5.427150
  C      -4.496221     -6.777822      4.268599
  H      -3.997893     -6.917542      6.337344
  H      -2.579434     -6.990069      5.279757
  H      -5.524477     -6.550597      4.581335
  H      -4.452871     -7.842326      3.972587
  H      -7.073858     -4.426156      2.095091
  H      -6.955572     -5.291267      3.628135
  H      -4.970059     -5.231480      1.301326
  H      -5.823357     -6.655913      1.958473
  H      -1.367496     -5.379917      1.305198
  H      -2.969006     -4.908953      0.723001
  H      -2.240531     -6.630122      3.151296
  H      -3.164333     -7.141264      1.711146
  C      -0.461402     -2.901351      1.257918
  C      -1.826178     -2.705503      1.925594
  C      -2.860201     -2.059106      0.984554
  C      -2.537141     -0.611236      0.584151
  C      -3.729347      0.055878     -0.048786
  C      -4.808110      0.476574      0.744785
  C      -5.950806      1.028326      0.173487
  C      -6.060710      1.187046     -1.219963
  C      -7.278383      1.765508     -1.828620
  C      -7.200558      2.585893     -2.968543
  C      -8.350541      3.127682     -3.542719
  C      -9.606566      2.861631     -2.990905
  C      -9.699785      2.048447     -1.858548
  C      -8.549586      1.507342     -1.284534
  C      -4.976505      0.774747     -2.012654
  C      -3.835218      0.218304     -1.435979
  C      -7.358858     -1.896505      2.822104
  C      -6.506311     -2.512848      3.938325
  C      -7.388539     -2.931390      5.133036
  C      -6.573658     -3.356895      6.363531
  C      -7.252924     -4.342696      7.277043
  C      -7.730775     -5.566364      6.780750
  C      -8.330739     -6.504422      7.614656
  C      -8.475750     -6.264952      8.993005
  C      -9.122095     -7.259195      9.875942
  C      -9.014295     -8.637632      9.617233
  C      -9.622432     -9.575572     10.450876
  C     -10.352398     -9.157441     11.566144
  C     -10.467110     -7.792802     11.837532
  C      -9.860282     -6.856440     11.002511
  C      -7.984433     -5.048204      9.494372
  C      -7.389228     -4.109099      8.652390
  C      -1.271127     -4.938640      6.873921
  C      -2.757967     -4.567611      6.805993
  C      -3.558185     -4.964387      8.075870
  C      -3.090064     -6.193990      8.875835
  C      -4.032433     -6.481350     10.016438
  C      -4.112010     -5.617482     11.119579
  C      -5.031389     -5.835557     12.141855
  C      -5.906612     -6.935977     12.107600
  C      -6.901925     -7.155552     13.178459
  C      -7.249288     -8.452895     13.592061
  C      -8.195723     -8.656813     14.594703
  C      -8.818438     -7.567416     15.208528
  C      -8.484299     -6.270997     14.808241
  C      -7.537334     -6.068475     13.805246
  C      -5.812174     -7.811870     11.014809
  C      -4.897159     -7.582719      9.988594
  H       0.234257     -3.410754      1.940468
  H      -0.024484     -1.928428      0.992291
  H      -0.537190     -3.493271      0.333484
  H      -1.685039     -1.998755      2.758795
  H      -3.824848     -2.064065      1.516859
  H      -2.992828     -2.672051      0.076782
  H      -1.680422     -0.579989     -0.106033
  H      -2.244759     -0.057444      1.492825
  H      -4.745127      0.367666      1.830741
  H      -6.765138      1.364859      0.818126
  H      -6.222449      2.820700     -3.393441
  H      -8.264356      3.769118     -4.422013
  H     -10.506482      3.285024     -3.440417
  H     -10.676066      1.826215     -1.424223
  H      -8.636177      0.853533     -0.414564
  H      -5.039924      0.866330     -3.098836
  H      -3.011643     -0.107356     -2.076887
  H      -8.165767     -2.570552      2.496709
  H      -6.737686     -1.651014      1.949134
  H      -7.831249     -0.969783      3.179862
  H      -5.809561     -1.731790      4.282806
  H      -8.049159     -3.754388      4.816260
  H      -8.058102     -2.096107      5.395647
  H      -6.268449     -2.469721      6.940004
  H      -5.637687     -3.825069      6.003412
  H      -7.641350     -5.785341      5.713827
  H      -8.715586     -7.432049      7.186491
  H      -8.422271     -8.978518      8.765969
  H      -9.515674    -10.640307     10.234469
  H     -10.821056     -9.890699     12.224438
  H     -11.027163     -7.454134     12.710342
  H      -9.971162     -5.792612     11.217567
  H      -8.042751     -4.846681     10.565510
  H      -7.005602     -3.176955      9.075058
  H      -0.752380     -4.542006      5.989301
  H      -0.800042     -4.510690      7.772046
  H      -1.114238     -6.026659      6.902763
  H      -2.809978     -3.471595      6.736709
  H      -3.553961     -4.104388      8.764931
  H      -4.611526     -5.104836      7.789289
  H      -2.076077     -6.012039      9.267149
  H      -3.022001     -7.081998      8.230196
  H      -3.437677     -4.759295     11.179845
  H      -5.056367     -5.155651     12.995835
  H      -6.758891     -9.310965     13.129302
  H      -8.447281     -9.674164     14.900537
  H      -9.560516     -7.727405     15.992453
  H      -8.971332     -5.411835     15.273653
  H      -7.302431     -5.052716     13.481100
  H      -6.495058     -8.660235     10.946503
  H      -4.862438     -8.268072      9.137353
  N      -3.351287     -1.980260      4.686597
  H      -2.402529     -1.603922      4.753601
  H      -3.892572     -1.564484      5.448956
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038994792221
  N      -2.352319     -3.937965      2.527626
  C      -2.374459     -5.100924      1.643137
  C      -2.953253     -6.294874      2.390420
  N      -4.182449     -5.895523      3.116310
  C      -5.344788     -5.693686      2.219427
  C      -6.347917     -4.748420      2.867627
  N      -5.644030     -3.610779      3.451560
  Mo     -3.736516     -3.882344      3.976007
  N      -3.386152     -5.033780      5.557385
  C      -3.544669     -6.478804      5.424050
  C      -4.487056     -6.780632      4.264714
  H      -3.989919     -6.920215      6.333689
  H      -2.570755     -6.989762      5.277144
  H      -5.515960     -6.555631      4.576663
  H      -4.441219     -7.844862      3.968101
  H      -7.066584     -4.431185      2.090794
  H      -6.947911     -5.295997      3.623827
  H      -4.961972     -5.234669      1.297830
  H      -5.813799     -6.659764      1.955233
  H      -1.359445     -5.377048      1.303559
  H      -2.961274     -4.907993      0.721064
  H      -2.231629     -6.629665      3.148448
  H      -3.154302     -7.140908      1.707768
  C      -0.456747     -2.897889      1.256157
  C      -1.821527     -2.703831      1.924313
  C      -2.856877     -2.058485      0.983919
  C      -2.535786     -0.610328      0.583007
  C      -3.730220      0.055980     -0.046788
  C      -4.806934      0.476225      0.749762
  C      -5.951618      1.027455      0.181682
  C      -6.065749      1.185694     -1.211460
  C      -7.285550      1.763013     -1.816973
  C      -7.211305      2.581519     -2.958314
  C      -8.362907      3.120620     -3.530983
  C      -9.617336      2.854205     -2.975714
  C      -9.707256      2.043794     -1.841011
  C      -8.555261      1.504988     -1.268873
  C      -4.983618      0.773766     -2.007151
  C      -3.840230      0.218143     -1.433662
  C      -7.355958     -1.902180      2.817911
  C      -6.502233     -2.517161      3.934316
  C      -7.383953     -2.936423      5.129322
  C      -6.568795     -3.360695      6.360266
  C      -7.249397     -4.344193      7.275391
  C      -7.724640     -5.569804      6.781675
  C      -8.327589     -6.505070      7.616572
  C      -8.478085     -6.260943      8.993493
  C      -9.128628     -7.251600      9.877391
  C      -9.022819     -8.631014      9.622837
  C      -9.635569     -9.565479     10.457006
  C     -10.368240     -9.142876     11.568769
  C     -10.480986     -7.777256     11.836082
  C      -9.869537     -6.844369     11.000519
  C      -7.988671     -5.042557      9.492442
  C      -7.390721     -4.106108      8.649419
  C      -1.268631     -4.936483      6.875614
  C      -2.755953     -4.568093      6.804808
  C      -3.557910     -4.966091      8.073245
  C      -3.089487     -6.195084      8.873815
  C      -4.032436     -6.482744     10.013782
  C      -4.110917     -5.620344     11.118257
  C      -5.031037     -5.838126     12.139961
  C      -5.908494     -6.936524     12.103657
  C      -6.904799     -7.155406     13.173816
  C      -7.257280     -8.452595     13.583639
  C      -8.203493     -8.655783     14.586589
  C      -8.820670     -7.565839     15.204870
  C      -8.481582     -6.269574     14.808285
  C      -7.535159     -6.067786     13.804670
  C      -5.815061     -7.811005     11.009532
  C      -4.899097     -7.582365      9.984009
  H       0.239853     -3.406724      1.938414
  H      -0.021049     -1.924180      0.990737
  H      -0.532107     -3.489554      0.331409
  H      -1.680899     -1.997085      2.757642
  H      -3.820981     -2.064373      1.517097
  H      -2.989834     -2.671524      0.076247
  H      -1.680834     -0.578248     -0.109357
  H      -2.241519     -0.056677      1.491138
  H      -4.740721      0.367297      1.835527
  H      -6.764236      1.363832      0.828637
  H      -6.234606      2.816618     -3.385798
  H      -8.279395      3.760294     -4.411739
  H     -10.518601      3.275445     -3.424004
  H     -10.682563      1.821921     -1.403289
  H      -8.639211      0.852982     -0.397293
  H      -5.050256      0.865258     -3.093038
  H      -3.018291     -0.106937     -2.076764
  H      -8.163457     -2.576581      2.494400
  H      -6.735676     -1.658015      1.943778
  H      -7.827558     -0.974778      3.174879
  H      -5.806528     -1.735033      4.278581
  H      -8.043779     -3.760231      4.812772
  H      -8.054398     -2.101627      5.391713
  H      -6.262620     -2.472912      6.935298
  H      -5.633338     -3.830543      6.000631
  H      -7.630845     -5.792313      5.715844
  H      -8.710484     -7.434197      7.190079
  H      -8.429005     -8.975516      8.774332
  H      -9.530361    -10.631035     10.243738
  H     -10.840503     -9.873402     12.227532
  H     -11.043235     -7.435164     12.706116
  H      -9.979231     -5.779735     11.212263
  H      -8.050925     -4.837447     10.562641
  H      -7.008950     -3.172497      9.070265
  H      -0.748841     -4.538606      5.992103
  H      -0.800169     -4.507774      7.774783
  H      -1.109566     -6.024173      6.904699
  H      -2.809483     -3.472156      6.735499
  H      -3.556236     -4.106083      8.762353
  H      -4.610563     -5.107988      7.784785
  H      -2.075900     -6.012455      9.265815
  H      -3.020392     -7.083244      8.228404
  H      -3.435198     -4.763311     11.179973
  H      -5.055027     -5.159343     12.995035
  H      -6.770831     -9.311434     13.117812
  H      -8.458933     -9.673143     14.889373
  H      -9.562199     -7.725229     15.989392
  H      -8.964033     -5.409970     15.277325
  H      -7.296359     -5.052004     13.483613
  H      -6.499579     -8.657493     10.939587
  H      -4.865577     -8.266110      9.131652
  N      -3.348184     -1.981361      4.684909
  H      -2.399431     -1.605688      4.756055
  H      -3.891887     -1.565880      5.445785
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038997708807
  N      -2.347775     -3.938045      2.526361
  C      -2.368973     -5.100759      1.641395
  C      -2.947351     -6.295285      2.387949
  N      -4.177086     -5.896866      3.113495
  C      -5.339376     -5.695680      2.216283
  C      -6.343258     -4.750987      2.864170
  N      -5.640226     -3.612770      3.448054
  Mo     -3.732926     -3.883466      3.973902
  N      -3.382979     -5.035106      5.555225
  C      -3.540100     -6.480132      5.421431
  C      -4.481682     -6.782333      4.261639
  H      -3.985249     -6.922172      6.330705
  H      -2.565764     -6.990138      5.274718
  H      -5.510819     -6.557782      4.573145
  H      -4.435180     -7.846468      3.964834
  H      -7.062007     -4.434274      2.087156
  H      -6.942952     -5.298794      3.620375
  H      -4.956616     -5.236625      1.294718
  H      -5.807754     -6.662072      1.952102
  H      -1.353663     -5.376158      1.302028
  H      -2.955639     -4.907786      0.719235
  H      -2.225866     -6.629962      3.146178
  H      -3.147743     -7.141218      1.704890
  C      -0.452751     -2.896268      1.255308
  C      -1.817652     -2.703322      1.923509
  C      -2.853535     -2.058355      0.983506
  C      -2.533480     -0.609890      0.582790
  C      -3.729456      0.056324     -0.044287
  C      -4.804446      0.476019      0.754802
  C      -5.950942      1.026348      0.189458
  C      -6.068749      1.184240     -1.203408
  C      -7.290701      1.760043     -1.806115
  C      -7.220415      2.577925     -2.948143
  C      -8.374183      3.115407     -3.518173
  C      -9.626834      2.847848     -2.959667
  C      -9.712754      2.038021     -1.824329
  C      -8.558638      1.500927     -1.254717
  C      -4.988247      0.773175     -2.001595
  C      -3.842976      0.218422     -1.430852
  C      -7.353757     -1.905565      2.814494
  C      -6.499404     -2.519822      3.930856
  C      -7.380668     -2.939699      5.125914
  C      -6.565295     -3.363519      6.356797
  C      -7.247149     -4.345483      7.272619
  C      -7.721042     -5.572069      6.779976
  C      -8.325620     -6.506171      7.615004
  C      -8.479271     -6.259795      8.991096
  C      -9.132380     -7.248670      9.875163
  C      -9.027361     -8.628666      9.623003
  C      -9.643689     -9.561174     10.456812
  C     -10.379371     -9.136010     11.565777
  C     -10.491380     -7.769805     11.830729
  C      -9.876148     -6.838931     10.995669
  C      -7.991003     -5.040494      9.489068
  C      -7.391370     -4.105223      8.645837
  C      -1.267252     -4.935885      6.876267
  C      -2.754782     -4.568978      6.803445
  C      -3.558087     -4.967471      8.070798
  C      -3.089561     -6.195831      8.872607
  C      -4.033114     -6.482733     10.012246
  C      -4.109982     -5.620815     11.117206
  C      -5.030097     -5.837851     12.138930
  C      -5.909673     -6.934441     12.102079
  C      -6.906156     -7.151755     13.172431
  C      -7.262683     -8.448369     13.580694
  C      -8.208933     -8.649878     14.584131
  C      -8.822094     -7.558802     15.204578
  C      -8.479018     -6.263152     14.809518
  C      -7.532631     -6.063044     13.805359
  C      -5.817927     -7.808491     11.007407
  C      -4.901546     -7.581165      9.981958
  H       0.244172     -3.405002      1.937332
  H      -0.017671     -1.922083      0.990425
  H      -0.527664     -3.487503      0.330196
  H      -1.677644     -1.996790      2.757141
  H      -3.817474     -2.064820      1.517037
  H      -2.986494     -2.671385      0.075798
  H      -1.679786     -0.577219     -0.111059
  H      -2.237762     -0.056588      1.490640
  H      -4.735504      0.367107      1.840425
  H      -6.762172      1.362048      0.838357
  H      -6.245083      2.813812     -3.378339
  H      -8.293742      3.754573     -4.399558
  H     -10.529796      3.267684     -3.405997
  H     -10.686552      1.815123     -1.384255
  H      -8.639544      0.849336     -0.382592
  H      -5.057727      0.864400     -3.087297
  H      -3.022462     -0.106144     -2.075936
  H      -8.161025     -2.580432      2.491360
  H      -6.733846     -1.661308      1.940179
  H      -7.825608     -0.978216      3.171394
  H      -5.804345     -1.737043      4.275139
  H      -8.039741     -3.764101      4.809494
  H      -8.051756     -2.105541      5.388393
  H      -6.257978     -2.475584      6.930922
  H      -5.630536     -3.834654      5.997165
  H      -7.624719     -5.796257      5.714782
  H      -8.707459     -7.436025      7.189146
  H      -8.431669     -8.975239      8.776533
  H      -9.539174    -10.627182     10.245320
  H     -10.854646     -9.864986     12.224132
  H     -11.056146     -7.425683     12.698471
  H      -9.985565     -5.773816     11.205423
  H      -8.055552     -4.833679     10.558743
  H      -7.010753     -3.170767      9.065925
  H      -0.746729     -4.537452      5.993567
  H      -0.800505     -4.506781      7.776012
  H      -1.107030     -6.023396      6.905574
  H      -2.809288     -3.473087      6.733932
  H      -3.558178     -4.107063      8.759764
  H      -4.610329     -5.110426      7.780904
  H      -2.076344     -6.012526      9.265249
  H      -3.019623     -7.084651      8.227939
  H      -3.432726     -4.765044     11.179347
  H      -5.052319     -5.160043     12.994462
  H      -6.779588     -9.308131     13.113195
  H      -8.467760     -9.666734     14.885413
  H      -9.563788     -7.716759     15.989445
  H      -8.958570     -5.402542     15.280086
  H      -7.290880     -5.047566     13.485578
  H      -6.503907     -8.653605     10.937022
  H      -4.869161     -8.264672      9.129272
  N      -3.345732     -1.982478      4.683490
  H      -2.396899     -1.607228      4.757573
  H      -3.891688     -1.566345      5.442435
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038999121211
  N      -2.343294     -3.937871      2.525193
  C      -2.363399     -5.100161      1.639576
  C      -2.940982     -6.295511      2.385339
  N      -4.171298     -5.898388      3.110646
  C      -5.333583     -5.697902      2.213218
  C      -6.338533     -4.754324      2.861170
  N      -5.636669     -3.615488      3.445319
  Mo     -3.729296     -3.884795      3.971985
  N      -3.378660     -5.036720      5.552832
  C      -3.534353     -6.481884      5.418457
  C      -4.475612     -6.784289      4.258554
  H      -3.979035     -6.924862      6.327512
  H      -2.559516     -6.990857      5.271354
  H      -5.504819     -6.559950      4.570055
  H      -4.428797     -7.848365      3.961552
  H      -7.057507     -4.438090      2.084112
  H      -6.937730     -5.302860      3.617252
  H      -4.951058     -5.238272      1.291823
  H      -5.801036     -6.664665      1.948716
  H      -1.347809     -5.374550      1.300222
  H      -2.950092     -4.907062      0.717470
  H      -2.219504     -6.629924      3.143701
  H      -3.140455     -7.141331      1.701855
  C      -0.449315     -2.893619      1.254679
  C      -1.814412     -2.702310      1.922926
  C      -2.850910     -2.057889      0.983268
  C      -2.532466     -0.608831      0.583511
  C      -3.729677      0.056983     -0.041531
  C      -4.803217      0.476523      0.759620
  C      -5.951114      1.026051      0.196497
  C      -6.071941      1.183164     -1.196215
  C      -7.295509      1.757818     -1.796627
  C      -7.228277      2.575161     -2.939205
  C      -8.383545      3.111635     -3.506985
  C      -9.634759      2.843666     -2.945532
  C      -9.717718      2.034557     -1.809402
  C      -8.562037      1.498361     -1.242171
  C      -4.992890      0.772283     -1.996478
  C      -3.846116      0.218449     -1.427923
  C      -7.351480     -1.909425      2.812078
  C      -6.497157     -2.523592      3.928419
  C      -7.378358     -2.944938      5.122917
  C      -6.562879     -3.368108      6.353884
  C      -7.245542     -4.348747      7.270458
  C      -7.718967     -5.576004      6.779061
  C      -8.325317     -6.508581      7.614529
  C      -8.481328     -6.259838      8.989904
  C      -9.136861     -7.246717      9.874467
  C      -9.033134     -8.627318      9.624803
  C      -9.652660     -9.557619     10.458757
  C     -10.390376     -9.129620     11.565367
  C     -10.501115     -7.762791     11.827910
  C      -9.882565     -6.834180     10.992796
  C      -7.993161     -5.040059      9.486697
  C      -7.391774     -4.106322      8.642970
  C      -1.264284     -4.936516      6.876414
  C      -2.751950     -4.570224      6.801738
  C      -3.556559     -4.968597      8.068314
  C      -3.089226     -6.197023      8.870788
  C      -4.033554     -6.482760     10.009997
  C      -4.109043     -5.620854     11.114882
  C      -5.029650     -5.836285     12.136394
  C      -5.910914     -6.931624     12.099452
  C      -6.907571     -7.147180     13.169927
  C      -7.267212     -8.443135     13.577607
  C      -8.213613     -8.642901     14.581366
  C      -8.823904     -7.550694     15.202631
  C      -8.477748     -6.255736     14.808107
  C      -7.531186     -6.057350     13.803683
  C      -5.820830     -7.805470     11.004668
  C      -4.904122     -7.579417      9.979360
  H       0.247967     -3.402394      1.936277
  H      -0.015053     -1.918831      0.990773
  H      -0.523642     -3.484059      0.329019
  H      -1.675240     -1.996032      2.756902
  H      -3.814833     -2.065691      1.516669
  H      -2.983096     -2.670559      0.075309
  H      -1.679511     -0.574931     -0.111046
  H      -2.236356     -0.056069      1.491440
  H      -4.732054      0.368097      1.845187
  H      -6.761087      1.361598      0.847068
  H      -6.254271      2.811746     -3.371308
  H      -8.305508      3.750515     -4.388709
  H     -10.538987      3.262973     -3.389858
  H     -10.690569      1.811727     -1.366538
  H      -8.640695      0.847420     -0.369265
  H      -5.064778      0.862750     -3.082121
  H      -3.026865     -0.106061     -2.074693
  H      -8.157442     -2.585098      2.487470
  H      -6.731182     -1.663260      1.938641
  H      -7.824955     -0.983161      3.169698
  H      -5.803003     -1.740366      4.273580
  H      -8.036045     -3.770266      4.806149
  H      -8.050721     -2.111923      5.385452
  H      -6.255046     -2.479836      6.927201
  H      -5.628374     -3.839618      5.994367
  H      -7.620907     -5.801880      5.714424
  H      -8.706961     -7.438843      7.189560
  H      -8.436144     -8.976193      8.780083
  H      -9.549167    -10.624129     10.249158
  H     -10.868296     -9.856875     12.223708
  H     -11.067486     -7.416387     12.693796
  H      -9.991096     -5.768553     11.200598
  H      -8.059351     -4.831607     10.555908
  H      -7.011623     -3.171327      9.062106
  H      -0.742568     -4.537631      5.994462
  H      -0.798974     -4.507404      7.777040
  H      -1.103759     -6.024013      6.905678
  H      -2.806803     -3.474360      6.731968
  H      -3.556730     -4.108253      8.757262
  H      -4.608602     -5.111150      7.777676
  H      -2.076323     -6.014072      9.264033
  H      -3.019289     -7.086114      8.226692
  H      -3.430517     -4.765968     11.177067
  H      -5.051121     -5.157913     12.991876
  H      -6.786553     -9.303724     13.109404
  H      -8.475023     -9.659192     14.882060
  H      -9.565839     -7.707183     15.987672
  H      -8.955290     -5.394204     15.279192
  H      -7.287139     -5.042278     13.484347
  H      -6.508289     -8.649412     10.934048
  H      -4.872919     -8.262632      9.126639
  N      -3.343934     -1.983701      4.682409
  H      -2.395320     -1.608179      4.757920
  H      -3.891307     -1.568008      5.440495
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.039001657022
  N      -2.337945     -3.938486      2.523737
  C      -2.357082     -5.100408      1.637496
  C      -2.933696     -6.296549      2.382677
  N      -4.164574     -5.900761      3.107771
  C      -5.326945     -5.701298      2.210192
  C      -6.333071     -4.758986      2.858157
  N      -5.632480     -3.619361      3.442430
  Mo     -3.724907     -3.886705      3.969773
  N      -3.372880     -5.038720      5.550110
  C      -3.527100     -6.484052      5.415400
  C      -4.468397     -6.786848      4.255685
  H      -3.970973     -6.927922      6.324430
  H      -2.551744     -6.991887      5.267661
  H      -5.497557     -6.562505      4.567438
  H      -4.421536     -7.850943      3.958724
  H      -7.052354     -4.443487      2.081054
  H      -6.931673     -5.308244      3.614167
  H      -4.944802     -5.241063      1.288941
  H      -5.793348     -6.668503      1.945419
  H      -1.341237     -5.373723      1.297948
  H      -2.944021     -4.907258      0.715545
  H      -2.212093     -6.630472      3.141153
  H      -3.132178     -7.142378      1.698897
  C      -0.445639     -2.891636      1.252891
  C      -1.810709     -2.702060      1.921740
  C      -2.848134     -2.058233      0.982670
  C      -2.531414     -0.608315      0.584402
  C      -3.730158      0.057212     -0.038128
  C      -4.802158      0.476002      0.765432
  C      -5.951737      1.024833      0.205050
  C      -6.075915      1.182019     -1.187305
  C      -7.301357      1.755913     -1.784707
  C      -7.237530      2.572893     -2.927713
  C      -8.394468      3.108917     -3.492451
  C      -9.644016      2.840872     -2.927423
  C      -9.723650      2.032144     -1.790768
  C      -8.566264      1.496331     -1.226657
  C      -4.998381      0.771991     -1.989976
  C      -3.849882      0.218802     -1.424168
  C      -7.347981     -1.913993      2.808825
  C      -6.494375     -2.528396      3.925465
  C      -7.376069     -2.951248      5.118961
  C      -6.560939     -3.373691      6.350393
  C      -7.244778     -4.352687      7.267749
  C      -7.718090     -5.580477      6.777645
  C      -8.326568     -6.511249      7.613591
  C      -8.484837     -6.259987      8.988231
  C      -9.142388     -7.245144      9.873268
  C      -9.039805     -8.626319      9.625751
  C      -9.661608     -9.554785     10.460097
  C     -10.400515     -9.124358     11.564980
  C     -10.510133     -7.756909     11.825478
  C      -9.889261     -6.830174     10.990009
  C      -7.996448     -5.039828      9.483826
  C      -7.393037     -4.107876      8.639553
  C      -1.259884     -4.938246      6.876145
  C      -2.747411     -4.571674      6.799501
  C      -3.553459     -4.968850      8.065556
  C      -3.087971     -6.197228      8.869351
  C      -4.033895     -6.481128     10.007686
  C      -4.108500     -5.618869     11.112252
  C      -5.030168     -5.832312     12.133176
  C      -5.913459     -6.925968     12.095865
  C      -6.910545     -7.139806     13.166235
  C      -7.272462     -8.435168     13.573768
  C      -8.219060     -8.633386     14.577694
  C      -8.827396     -7.540191     15.199085
  C      -8.479049     -6.245847     14.804608
  C      -7.532248     -6.048947     13.800117
  C      -5.824492     -7.800164     11.001215
  C      -4.906711     -7.576005      9.976494
  H       0.252240     -3.400450      1.933838
  H      -0.012262     -1.916177      0.989813
  H      -0.519730     -3.481274      0.326659
  H      -1.672080     -1.995960      2.755958
  H      -3.812089     -2.067673      1.516143
  H      -2.979592     -2.670424      0.074187
  H      -1.679072     -0.572814     -0.111058
  H      -2.234862     -0.056319      1.492830
  H      -4.728554      0.367383      1.850763
  H      -6.760395      1.359603      0.857564
  H      -6.264793      2.809598     -3.362646
  H      -8.319053      3.747481     -4.374647
  H     -10.549509      3.259947     -3.369309
  H     -10.695221      1.809294     -1.345015
  H      -8.642342      0.845682     -0.353321
  H      -5.072841      0.862587     -3.075338
  H      -3.031931     -0.104921     -2.072839
  H      -8.151922     -2.590698      2.481493
  H      -6.726578     -1.664906      1.937076
  H      -7.824086     -0.989382      3.167362
  H      -5.801114     -1.744875      4.271833
  H      -8.032083     -3.777627      4.801657
  H      -8.049994     -2.119491      5.381169
  H      -6.252657     -2.484924      6.922704
  H      -5.626535     -3.845656      5.991277
  H      -7.618124     -5.808314      5.713562
  H      -8.708117     -7.442000      7.189595
  H      -8.441948     -8.977209      8.782387
  H      -9.558911    -10.621814     10.252172
  H     -10.880322     -9.850209     12.223502
  H     -11.077413     -7.408511     12.690012
  H      -9.996875     -5.764059     11.196218
  H      -8.064097     -4.829759     10.552541
  H      -7.012977     -3.172518      9.057644
  H      -0.736913     -4.539870      5.994708
  H      -0.795690     -4.508876      7.777226
  H      -1.099755     -6.025771      6.906098
  H      -2.802044     -3.475855      6.728950
  H      -3.553127     -4.108254      8.754170
  H      -4.605418     -5.110514      7.774254
  H      -2.075544     -6.014667      9.263822
  H      -3.017812     -7.086862      8.226133
  H      -3.428220     -4.765611     11.174808
  H      -5.050623     -5.154193     12.988589
  H      -6.793221     -9.296502     13.105502
  H      -8.482195     -9.649219     14.878358
  H      -9.569455     -7.695421     15.984248
  H      -8.955176     -5.383621     15.275759
  H      -7.286462     -5.034283     13.480871
  H      -6.513461     -8.643059     10.930248
  H      -4.876013     -8.259687      9.123981
  N      -3.341810     -1.985261      4.680811
  H      -2.393348     -1.609715      4.758023
  H      -3.889979     -1.570845      5.439024
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.039004789970
  N      -2.330175     -3.939397      2.520265
  C      -2.348373     -5.100779      1.633165
  C      -2.922753     -6.298205      2.378050
  N      -4.153896     -5.904696      3.104017
  C      -5.317303     -5.707395      2.207244
  C      -6.324911     -4.767203      2.856059
  N      -5.626079     -3.626205      3.439915
  Mo     -3.717520     -3.889464      3.966296
  N      -3.361933     -5.041335      5.545884
  C      -3.513329     -6.486982      5.410967
  C      -4.455447     -6.791205      4.252254
  H      -3.955049     -6.932203      6.320396
  H      -2.537044     -6.992602      5.261771
  H      -5.484555     -6.567847      4.565197
  H      -4.407814     -7.855303      3.955385
  H      -7.045474     -4.453059      2.079508
  H      -6.921878     -5.317659      3.612545
  H      -4.936748     -5.246193      1.285775
  H      -5.782047     -6.675448      1.942588
  H      -1.332361     -5.372285      1.292591
  H      -2.936401     -4.907741      0.711858
  H      -2.200130     -6.631244      3.135999
  H      -3.120175     -7.144079      1.693996
  C      -0.440465     -2.888682      1.248794
  C      -1.805401     -2.701741      1.918730
  C      -2.844114     -2.058511      0.980664
  C      -2.530255     -0.607128      0.585387
  C      -3.731080      0.057820     -0.033580
  C      -4.800263      0.476533      0.773854
  C      -5.952374      1.024170      0.217641
  C      -6.082043      1.180287     -1.174388
  C      -7.310292      1.753057     -1.767110
  C      -7.251860      2.569205     -2.911021
  C      -8.411518      3.105105     -3.470495
  C      -9.658356      2.837606     -2.899304
  C      -9.732572      2.029353     -1.761998
  C      -8.572516      1.493757     -1.203073
  C      -5.007256      0.770469     -1.980964
  C      -3.856178      0.218438     -1.419302
  C      -7.342594     -1.922034      2.805902
  C      -6.489824     -2.536557      3.922897
  C      -7.372212     -2.961463      5.114943
  C      -6.557767     -3.382452      6.347264
  C      -7.243349     -4.358833      7.265844
  C      -7.715108     -5.588190      6.778052
  C      -8.326992     -6.515961      7.614806
  C      -8.489991     -6.260018      8.988052
  C      -9.151359     -7.241993      9.873842
  C      -9.050837     -8.623920      9.629989
  C      -9.676863     -9.549114     10.464807
  C     -10.417959     -9.114599     11.566588
  C     -10.525390     -7.746339     11.823644
  C      -9.900330     -6.822896     10.987704
  C      -8.002544     -5.038545      9.481504
  C      -7.395967     -4.109487      8.636342
  C      -1.251368     -4.940572      6.875726
  C      -2.738465     -4.573268      6.795840
  C      -3.547033     -4.968437      8.060939
  C      -3.084277     -6.196497      8.866853
  C      -4.033283     -6.478296     10.003168
  C      -4.108452     -5.615173     11.107041
  C      -5.032374     -5.826529     12.126371
  C      -5.917685     -6.918531     12.087921
  C      -6.916554     -7.129872     13.157244
  C      -7.280931     -8.424410     13.565288
  C      -8.228237     -8.620361     14.569014
  C      -8.834935     -7.525723     15.189443
  C      -8.484407     -6.232175     14.794192
  C      -7.536778     -6.037477     13.790068
  C      -5.828763     -7.793195     10.993621
  C      -4.908458     -7.571390      9.970595
  H       0.258271     -3.397898      1.928498
  H      -0.008321     -1.912269      0.987300
  H      -0.514335     -3.476738      0.321544
  H      -1.667309     -1.996038      2.753347
  H      -3.808143     -2.070805      1.513905
  H      -2.974163     -2.669446      0.071190
  H      -1.678660     -0.568632     -0.110745
  H      -2.233946     -0.056753      1.494786
  H      -4.722453      0.368785      1.859068
  H      -6.758648      1.358763      0.873279
  H      -6.281225      2.805730     -3.350633
  H      -8.340341      3.743190     -4.353373
  H     -10.565925      3.256789     -3.336980
  H     -10.701912      1.806687     -1.311648
  H      -8.644451      0.843619     -0.329014
  H      -5.086042      0.860188     -3.066166
  H      -3.040588     -0.105196     -2.071096
  H      -8.143345     -2.600509      2.474660
  H      -6.719769     -1.668478      1.936568
  H      -7.822937     -1.000105      3.165757
  H      -5.797761     -1.752623      4.270690
  H      -8.025848     -3.789443      4.797031
  H      -8.048430     -2.131449      5.376375
  H      -6.249023     -2.492684      6.917789
  H      -5.623569     -3.855240      5.989117
  H      -7.611149     -5.819722      5.715124
  H      -8.707476     -7.447978      7.192582
  H      -8.451488     -8.978143      8.789068
  H      -9.575780    -10.616793     10.259676
  H     -10.901291     -9.837941     12.225262
  H     -11.094455     -7.394598     12.685660
  H     -10.006344     -5.756120     11.191127
  H      -8.073845     -4.825014     10.549337
  H      -7.017224     -3.172746      9.052653
  H      -0.726480     -4.543636      5.994959
  H      -0.788871     -4.510287      7.777102
  H      -1.092006     -6.028174      6.907448
  H      -2.792482     -3.477511      6.724045
  H      -3.546528     -4.107213      8.748965
  H      -4.598736     -5.109216      7.768091
  H      -2.072795     -6.014042      9.263858
  H      -3.013023     -7.086878      8.224821
  H      -3.426743     -4.762834     11.170452
  H      -5.053304     -5.147754     12.981472
  H      -6.802741     -9.286783     13.097850
  H      -8.493177     -9.635572     14.870276
  H      -9.577484     -7.679170     15.974474
  H      -8.959450     -5.368927     15.264523
  H      -7.288985     -5.023456     13.470326
  H      -6.519754     -8.634125     10.921482
  H      -4.877729     -8.255127      9.118403
  N      -3.337704     -1.987199      4.677453
  H      -2.389380     -1.611277      4.754785
  H      -3.885332     -1.576369      5.438052
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.039006907386
  N      -2.326205     -3.940555      2.518106
  C      -2.343740     -5.101748      1.630825
  C      -2.916944     -6.299771      2.375689
  N      -4.148252     -5.907438      3.101912
  C      -5.312062     -5.711668      2.205413
  C      -6.320517     -4.772444      2.854298
  N      -5.622833     -3.630598      3.437883
  Mo     -3.713927     -3.891339      3.963935
  N      -3.356768     -5.042749      5.543603
  C      -3.506292     -6.488603      5.408681
  C      -4.448404     -6.794168      4.250285
  H      -3.946968     -6.934486      6.318268
  H      -2.529341     -6.992803      5.259150
  H      -5.477695     -6.572081      4.563523
  H      -4.399581     -7.858260      3.953544
  H      -7.041554     -4.459232      2.077890
  H      -6.916755     -5.323410      3.610986
  H      -4.932307     -5.250122      1.283798
  H      -5.775776     -6.680272      1.940946
  H      -1.327617     -5.372301      1.289940
  H      -2.932177     -4.909034      0.709728
  H      -2.193802     -6.632193      3.133396
  H      -3.113667     -7.145739      1.691585
  C      -0.437667     -2.888250      1.246062
  C      -1.802501     -2.702461      1.916606
  C      -2.841814     -2.059489      0.978910
  C      -2.529381     -0.607173      0.585578
  C      -3.731473      0.057640     -0.031106
  C      -4.798901      0.476385      0.778619
  C      -5.952254      1.023919      0.224910
  C      -6.084974      1.179915     -1.166802
  C      -7.314557      1.752806     -1.756593
  C      -7.258812      2.568228     -2.901170
  C      -8.419692      3.104614     -3.457561
  C      -9.665079      2.838394     -2.882486
  C      -9.736625      2.030683     -1.744617
  C      -8.575372      1.494579     -1.188805
  C      -5.011942      0.769984     -1.975711
  C      -3.859633      0.218039     -1.416570
  C      -7.339363     -1.927122      2.801965
  C      -6.487467     -2.541246      3.919873
  C      -7.370886     -2.966450      5.111036
  C      -6.557473     -3.386734      6.344290
  C      -7.244147     -4.361674      7.263450
  C      -7.714954     -5.591921      6.776988
  C      -8.328168     -6.518211      7.614365
  C      -8.493124     -6.260036      8.986926
  C      -9.155260     -7.240887      9.873350
  C      -9.054907     -8.622978      9.630792
  C      -9.680955     -9.547365     10.466448
  C     -10.421818     -9.111842     11.567875
  C     -10.529054     -7.743385     11.823670
  C      -9.904137     -6.820703     10.986784
  C      -8.006542     -5.037669      9.479091
  C      -7.398847     -4.109978      8.633313
  C      -1.247925     -4.941582      6.876318
  C      -2.734812     -4.573903      6.793999
  C      -3.545067     -4.967733      8.058581
  C      -3.084183     -6.195614      8.865767
  C      -4.034488     -6.475779     10.001420
  C      -4.109953     -5.611942     11.104625
  C      -5.035015     -5.821774     12.123295
  C      -5.921089     -6.913058     12.084796
  C      -6.920561     -7.123364     13.153750
  C      -7.284879     -8.417539     13.562962
  C      -8.232419     -8.612489     14.566574
  C      -8.839350     -7.517232     15.185689
  C      -8.488956     -6.224021     14.789164
  C      -7.541079     -6.030305     13.785163
  C      -5.831735     -7.788756     10.991208
  C      -4.910406     -7.568249      9.968812
  H       0.261617     -3.397364      1.925340
  H      -0.006171     -1.911431      0.984844
  H      -0.511544     -3.475923      0.318550
  H      -1.664433     -1.996835      2.751299
  H      -3.806032     -2.073450      1.511937
  H      -2.971026     -2.669501      0.068593
  H      -1.678215     -0.566829     -0.111216
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  H      -4.718728      0.368557      1.863588
  H      -6.757092      1.358457      0.882282
  H      -6.289210      2.803762     -3.343883
  H      -8.350576      3.742144     -4.341034
  H     -10.573556      3.258072     -3.317704
  H     -10.704802      1.808894     -1.291325
  H      -8.645259      0.844873     -0.314266
  H      -5.093058      0.859692     -3.060732
  H      -3.045458     -0.105600     -2.070167
  H      -8.138626     -2.606538      2.468967
  H      -6.715508     -1.671935      1.933829
  H      -7.821791     -1.006232      3.161676
  H      -5.795981     -1.757007      4.268080
  H      -8.023806     -3.794893      4.792715
  H      -8.047867     -2.136739      5.371553
  H      -6.248471     -2.496410      6.913832
  H      -5.623408     -3.860497      5.987131
  H      -7.609028     -5.825434      5.714694
  H      -8.707895     -7.451020      7.193184
  H      -8.455601     -8.978029      8.790314
  H      -9.579974    -10.615189     10.262310
  H     -10.905136     -9.834576     12.227234
  H     -11.097987     -7.390834     12.685361
  H     -10.010018     -5.753791     11.189261
  H      -8.079503     -4.822212     10.546466
  H      -7.020742     -3.172453      9.048626
  H      -0.721553     -4.545523      5.995952
  H      -0.786674     -4.510601      7.778063
  H      -1.088918     -6.029183      6.909288
  H      -2.788416     -3.478205      6.721381
  H      -3.544371     -4.106242      8.746135
  H      -4.596574     -5.107665      7.764803
  H      -2.073012     -6.013591      9.263682
  H      -3.012984     -7.086429      8.224494
  H      -3.427338     -4.760664     11.168193
  H      -5.056104     -5.142700     12.977997
  H      -6.806448     -9.280309     13.096490
  H      -8.497271     -9.627441     14.868872
  H      -9.582004     -7.669939     15.970707
  H      -8.964194     -5.360345     15.258472
  H      -7.293254     -5.016595     13.464389
  H      -6.522966     -8.629838     10.919280
  H      -4.879055     -8.253255      9.117222
  N      -3.336386     -1.988444      4.674829
  H      -2.388194     -1.612182      4.751880
  H      -3.883234     -1.580132      5.437359
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.039008676872
  N      -2.323036     -3.941800      2.515779
  C      -2.340017     -5.102867      1.628447
  C      -2.911799     -6.301431      2.373655
  N      -4.143156     -5.910320      3.100429
  C      -5.307672     -5.716465      2.204467
  C      -6.316869     -4.778044      2.853383
  N      -5.620171     -3.635142      3.436011
  Mo     -3.710898     -3.893336      3.961693
  N      -3.351736     -5.043667      5.541757
  C      -3.498976     -6.489832      5.406986
  C      -4.441370     -6.797165      4.249202
  H      -3.938143     -6.936536      6.316946
  H      -2.521169     -6.992324      5.256869
  H      -5.470902     -6.576815      4.562929
  H      -4.390958     -7.861262      3.952735
  H      -7.038660     -4.466138      2.077181
  H      -6.912162     -5.329269      3.610694
  H      -4.929026     -5.254842      1.282408
  H      -5.770359     -6.685710      1.940656
  H      -1.323797     -5.372543      1.287109
  H      -2.929018     -4.910700      0.707551
  H      -2.187854     -6.633073      3.130935
  H      -3.107938     -7.147578      1.689638
  C      -0.435267     -2.888308      1.243580
  C      -1.800048     -2.703381      1.914467
  C      -2.839672     -2.060433      0.977078
  C      -2.528389     -0.607295      0.585592
  C      -3.731632      0.057482     -0.028902
  C      -4.797224      0.476644      0.782967
  C      -5.951696      1.024152      0.231559
  C      -6.087430      1.179682     -1.159872
  C      -7.318278      1.752711     -1.746875
  C      -7.265249      2.567080     -2.892349
  C      -8.427366      3.103957     -3.445724
  C      -9.671243      2.839313     -2.866679
  C      -9.740087      2.032400     -1.728093
  C      -8.577650      1.495801     -1.175295
  C      -5.016192      0.769294     -1.970972
  C      -3.862771      0.217382     -1.414139
  C      -7.337181     -1.933057      2.797780
  C      -6.485447     -2.545780      3.916622
  C      -7.369386     -2.970400      5.107612
  C      -6.556699     -3.390437      6.341400
  C      -7.244618     -4.363733      7.261315
  C      -7.714832     -5.594711      6.776248
  C      -8.329344     -6.519405      7.614400
  C      -8.496180     -6.258915      8.986368
  C      -9.159173     -7.238415      9.873598
  C      -9.057903     -8.620788      9.633044
  C      -9.683931     -9.544372     10.469573
  C     -10.425710     -9.107695     11.569871
  C     -10.533939     -7.738926     11.823573
  C      -9.909094     -6.816985     10.985789
  C      -8.010143     -5.035826      9.477136
  C      -7.401112     -4.109750      8.630619
  C      -1.244671     -4.941276      6.877029
  C      -2.731436     -4.573727      6.792486
  C      -3.543140     -4.966532      8.056505
  C      -3.083359     -6.193953      8.864958
  C      -4.034873     -6.473171      9.999886
  C      -4.111075     -5.608900     11.102877
  C      -5.037330     -5.818129     12.120686
  C      -5.923901     -6.909137     12.081512
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  C      -8.236663     -8.607422     14.562538
  C      -8.843875     -7.511882     15.180905
  C      -8.493567     -6.218815     14.783825
  C      -7.545392     -6.025587     13.780099
  C      -5.833843     -7.785093     10.988206
  C      -4.911372     -7.565171      9.966670
  H       0.264444     -3.397109      1.922631
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  H      -0.509088     -3.475944      0.316084
  H      -1.661952     -1.997896      2.749267
  H      -3.804070     -2.075820      1.509831
  H      -2.968149     -2.669431      0.065926
  H      -1.677744     -0.565243     -0.111853
  H      -2.231702     -0.059299      1.496593
  H      -4.714655      0.368955      1.867728
  H      -6.755063      1.359066      0.890536
  H      -6.296656      2.801251     -3.338425
  H      -8.360275      3.740634     -4.330035
  H     -10.580597      3.259358     -3.299607
  H     -10.706976      1.811545     -1.271980
  H      -8.645484      0.846642     -0.300241
  H      -5.099495      0.858813     -3.055822
  H      -3.050003     -0.106503     -2.069347
  H      -8.135305     -2.613615      2.464399
  H      -6.712977     -1.677211      1.930077
  H      -7.821268     -1.012733      3.156739
  H      -5.794455     -1.760898      4.264215
  H      -8.022478     -3.798783      4.789284
  H      -8.046281     -2.140330      5.367526
  H      -6.246708     -2.499795      6.909942
  H      -5.623267     -3.865980      5.984980
  H      -7.607126     -5.830196      5.714520
  H      -8.708442     -7.452968      7.194277
  H      -8.457744     -8.976662      8.793590
  H      -9.582157    -10.612448     10.267041
  H     -10.908941     -9.829789     12.230007
  H     -11.103752     -7.385538     12.684284
  H     -10.015865     -5.749845     11.186598
  H      -8.084420     -4.818454     10.544018
  H      -7.023022     -3.171768      9.044885
  H      -0.717416     -4.546516      5.996782
  H      -0.784505     -4.508948      7.778575
  H      -1.085472     -6.028786      6.911748
  H      -2.785066     -3.478067      6.719043
  H      -3.543083     -4.104564      8.743485
  H      -4.594346     -5.106359      7.761597
  H      -2.072467     -6.011851      9.263765
  H      -3.011820     -7.085212      8.224225
  H      -3.427913     -4.757951     11.167007
  H      -5.058892     -5.138959     12.975265
  H      -6.809769     -9.276055     13.093570
  H      -8.501333     -9.622334     14.865374
  H      -9.586569     -7.664339     15.965801
  H      -8.968718     -5.355000     15.252679
  H      -7.297402     -5.012061     13.458969
  H      -6.525402     -8.625847     10.915947
  H      -4.879758     -8.250186      9.115284
  N      -3.335755     -1.989665      4.672008
  H      -2.387870     -1.612672      4.748490
  H      -3.881898     -1.583291      5.436110
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.039011367317
  N      -2.318750     -3.942864      2.512571
  C      -2.335302     -5.103575      1.624907
  C      -2.905229     -6.302971      2.370298
  N      -4.136418     -5.913424      3.098212
  C      -5.302042     -5.721515      2.203283
  C      -6.311814     -4.784014      2.852835
  N      -5.616035     -3.640057      3.434401
  Mo     -3.706345     -3.895853      3.959037
  N      -3.344680     -5.045276      5.539353
  C      -3.489266     -6.491692      5.404182
  C      -4.432076     -6.800771      4.247208
  H      -3.926377     -6.939643      6.314457
  H      -2.510613     -6.992108      5.252966
  H      -5.461877     -6.582768      4.561679
  H      -4.379611     -7.864754      3.950662
  H      -7.034749     -4.473380      2.077180
  H      -6.905734     -5.335652      3.610977
  H      -4.925002     -5.259645      1.280676
  H      -5.763640     -6.691460      1.940180
  H      -1.319075     -5.372299      1.282749
  H      -2.925137     -4.911852      0.704402
  H      -2.180126     -6.633965      3.126745
  H      -3.100928     -7.149116      1.686143
  C      -0.432011     -2.887524      1.240345
  C      -1.796726     -2.703898      1.911714
  C      -2.836935     -2.061063      0.974891
  C      -2.527588     -0.606899      0.585545
  C      -3.732427      0.057408     -0.026153
  C      -4.795345      0.477702      0.788605
  C      -5.951356      1.024916      0.240135
  C      -6.091473      1.178758     -1.151125
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  C      -7.274548      2.564311     -2.881544
  C      -8.438207      3.101801     -3.431037
  C      -9.680021      2.839839     -2.846401
  C      -9.745335      2.034546     -1.706448
  C      -8.581392      1.497241     -1.157620
  C      -5.022867      0.767108     -1.965195
  C      -3.867828      0.215707     -1.411259
  C      -7.333856     -1.939522      2.793939
  C      -6.481845     -2.550645      3.913644
  C      -7.366162     -2.974586      5.104613
  C      -6.554262     -3.395502      6.338508
  C      -7.244321     -4.366890      7.258847
  C      -7.713895     -5.598547      6.774814
  C      -8.330075     -6.521744      7.613380
  C      -8.499301     -6.259113      8.984686
  C      -9.163795     -7.237078      9.872433
  C      -9.061301     -8.619714      9.634259
  C      -9.688109     -9.542351     10.471263
  C     -10.431930     -9.104349     11.569581
  C     -10.541430     -7.735311     11.820742
  C      -9.915813     -6.814249     10.982504
  C      -8.014148     -5.035245      9.474385
  C      -7.403296     -4.110692      8.627535
  C      -1.240225     -4.942126      6.878588
  C      -2.726815     -4.574667      6.790899
  C      -3.540927     -4.966766      8.053759
  C      -3.082627     -6.193604      8.863838
  C      -4.035303     -6.471171      9.998201
  C      -4.111879     -5.606148     11.100625
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  C      -5.927238     -6.903766     12.078028
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  C      -8.243815     -8.597091     14.558942
  C      -8.850554     -7.500271     15.175519
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  C      -5.836285     -7.781003     10.985697
  C      -4.912394     -7.562753      9.965025
  H       0.268576     -3.395344      1.919255
  H      -0.002303     -1.910159      0.978420
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  H      -1.658647     -1.998657      2.746733
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  H      -2.964528     -2.668696      0.062770
  H      -1.677894     -0.562478     -0.112726
  H      -2.230659     -0.060401      1.497196
  H      -4.709215      0.371134      1.873304
  H      -6.752519      1.361087      0.901292
  H      -6.307557      2.796607     -3.331880
  H      -8.373796      3.737138     -4.316492
  H     -10.590557      3.260536     -3.276170
  H     -10.710599      1.815631     -1.246032
  H      -8.646619      0.849332     -0.281442
  H      -5.109332      0.855510     -3.049984
  H      -3.057102     -0.109055     -2.068629
  H      -8.131054     -2.621323      2.460616
  H      -6.709711     -1.683108      1.926326
  H      -7.819412     -1.019654      3.152122
  H      -5.791262     -1.765013      4.260362
  H      -8.020261     -3.802178      4.786000
  H      -8.042138     -2.143704      5.364587
  H      -6.242195     -2.505145      6.906345
  H      -5.622206     -3.874002      5.982609
  H      -7.603972     -5.835859      5.713690
  H      -8.708381     -7.456040      7.194054
  H      -8.459570     -8.976369      8.796395
  H      -9.585399    -10.610634     10.270659
  H     -10.915686     -9.825639     12.230237
  H     -11.112997     -7.381042     12.679839
  H     -10.023666     -5.746902     11.181259
  H      -8.090477     -4.815834     10.540768
  H      -7.025395     -3.172172      9.041080
  H      -0.711286     -4.548413      5.998760
  H      -0.781692     -4.508593      7.780467
  H      -1.080944     -6.029582      6.914908
  H      -2.780280     -3.479050      6.716974
  H      -3.542390     -4.104286      8.740125
  H      -4.591585     -5.106769      7.756853
  H      -2.071932     -6.011717      9.263297
  H      -3.011229     -7.085471      8.223912
  H      -3.427763     -4.755969     11.165016
  H      -5.061378     -5.134031     12.971567
  H      -6.816536     -9.268799     13.091842
  H      -8.509584     -9.611394     14.862832
  H      -9.593989     -7.651201     15.960025
  H      -8.973841     -5.343036     15.244264
  H      -7.301006     -5.003987     13.451256
  H      -6.528103     -8.621491     10.913764
  H      -4.880254     -8.248885      9.114366
  N      -3.333865     -1.991660      4.669460
  H      -2.386326     -1.613416      4.744690
  H      -3.878909     -1.587142      5.435372
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.039013962304
  N      -2.314461     -3.944063      2.509337
  C      -2.330213     -5.104532      1.621541
  C      -2.897835     -6.304828      2.367319
  N      -4.128987     -5.917130      3.096196
  C      -5.295693     -5.727716      2.202257
  C      -6.306300     -4.791307      2.852017
  N      -5.611799     -3.645833      3.431993
  Mo     -3.701829     -3.898968      3.956223
  N      -3.337269     -5.046780      5.537033
  C      -3.478794     -6.493532      5.401640
  C      -4.422063     -6.804684      4.245662
  H      -3.913544     -6.942883      6.312278
  H      -2.499178     -6.991607      5.249089
  H      -5.452106     -6.588871      4.560777
  H      -4.367527     -7.868626      3.949328
  H      -7.030402     -4.482488      2.076820
  H      -6.898612     -5.343287      3.611170
  H      -4.920331     -5.265905      1.278967
  H      -5.755949     -6.698589      1.940305
  H      -1.313943     -5.372056      1.278616
  H      -2.920921     -4.913612      0.701426
  H      -2.171588     -6.634758      3.123043
  H      -3.092853     -7.151174      1.683251
  C      -0.428982     -2.886702      1.236863
  C      -1.793534     -2.704455      1.908965
  C      -2.834643     -2.061609      0.973164
  C      -2.526697     -0.606567      0.585553
  C      -3.733268      0.057768     -0.022839
  C      -4.793480      0.479118      0.794785
  C      -5.950990      1.026233      0.249341
  C      -6.095525      1.178803     -1.141504
  C      -7.329792      1.751787     -1.721278
  C      -7.284415      2.561834     -2.870164
  C      -8.449772      3.099700     -3.415683
  C      -9.689256      2.840690     -2.825011
  C      -9.750617      2.037503     -1.683328
  C      -8.585039      1.499737     -1.138555
  C      -5.029615      0.766040     -1.958470
  C      -3.872984      0.214810     -1.407604
  C      -7.331363     -1.947954      2.789231
  C      -6.478620     -2.556701      3.909769
  C      -7.362869     -2.979967      5.101091
  C      -6.551180     -3.402075      6.334605
  C      -7.243307     -4.371296      7.255747
  C      -7.713342     -5.603278      6.772965
  C      -8.331219     -6.524710      7.612205
  C      -8.502131     -6.259812      8.982849
  C      -9.168812     -7.235538      9.871393
  C      -9.064884     -8.618724      9.636971
  C      -9.694042     -9.539506     10.474273
  C     -10.441914     -9.098972     11.568918
  C     -10.552947     -7.729391     11.816152
  C      -9.924738     -6.810155     10.977800
  C      -8.016797     -5.035561      9.471243
  C      -7.403838     -4.112920      8.623810
  C      -1.235423     -4.941730      6.880057
  C      -2.722011     -4.574982      6.789302
  C      -3.538337     -4.966407      8.051012
  C      -3.081158     -6.192464      8.862903
  C      -4.034925     -6.468573      9.996680
  C      -4.111550     -5.603106     11.098827
  C      -5.040596     -5.809252     12.114694
  C      -5.929485     -6.898446     12.074691
  C      -6.933050     -7.104440     13.140724
  C      -7.300818     -8.396719     13.552517
  C      -8.251092     -8.586994     14.554278
  C      -8.857055     -7.488883     15.169450
  C      -8.503436     -6.197426     14.770162
  C      -7.553106     -6.008467     13.767575
  C      -5.838125     -7.776271     10.983021
  C      -4.913048     -7.559292      9.963193
  H       0.272768     -3.393137      1.915597
  H      -0.000761     -1.908998      0.973844
  H      -0.502626     -3.475640      0.310245
  H      -1.655363     -1.999546      2.744279
  H      -3.798936     -2.080419      1.506108
  H      -2.962125     -2.668154      0.060144
  H      -1.678189     -0.560451     -0.114283
  H      -2.228452     -0.061313      1.497722
  H      -4.703929      0.373069      1.879142
  H      -6.749980      1.363282      0.912479
  H      -6.319121      2.791846     -3.325436
  H      -8.388325      3.733188     -4.302722
  H     -10.601079      3.261821     -3.251575
  H     -10.714049      1.820713     -1.218255
  H      -8.647373      0.853440     -0.260953
  H      -5.119230      0.853521     -3.043021
  H      -3.064328     -0.110759     -2.067100
  H      -8.127620     -2.631244      2.456646
  H      -6.707638     -1.691338      1.921348
  H      -7.818218     -1.028390      3.146416
  H      -5.788860     -1.769919      4.255418
  H      -8.018186     -3.806623      4.782305
  H      -8.037642     -2.148184      5.361646
  H      -6.236311     -2.512293      6.901796
  H      -5.620990     -3.883909      5.978656
  H      -7.602290     -5.842150      5.712380
  H      -8.709737     -7.459289      7.193869
  H      -8.460299     -8.976981      8.801788
  H      -9.590269    -10.608219     10.276695
  H     -10.927604     -9.818701     12.229855
  H     -11.127875     -7.373330     12.672336
  H     -10.033906     -5.742355     11.173300
  H      -8.094523     -4.814202     10.537124
  H      -7.025389     -3.174176      9.036455
  H      -0.705319     -4.549412      6.000368
  H      -0.778453     -4.506325      7.781788
  H      -1.075531     -6.029037      6.918506
  H      -2.775803     -3.479410      6.714539
  H      -3.541665     -4.103267      8.736561
  H      -4.588370     -5.106991      7.752130
  H      -2.070647     -6.010611      9.262940
  H      -3.009714     -7.085039      8.223840
  H      -3.426423     -4.753594     11.163668
  H      -5.062692     -5.128701     12.968408
  H      -6.823186     -9.261849     13.089180
  H      -8.518608     -9.600689     14.858590
  H      -9.601586     -7.638292     15.953265
  H      -8.977413     -5.331389     15.236401
  H      -7.302462     -4.996126     13.444740
  H      -6.530430     -8.616293     10.911139
  H      -4.880897     -8.245738      9.112972
  N      -3.332722     -1.994083      4.666610
  H      -2.386028     -1.613375      4.739649
  H      -3.877229     -1.590645      5.433466
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.039016457798
  N      -2.310542     -3.944909      2.506661
  C      -2.325928     -5.105030      1.618305
  C      -2.891626     -6.306151      2.364130
  N      -4.122678     -5.919902      3.094100
  C      -5.290598     -5.732241      2.201149
  C      -6.301669     -4.796568      2.851434
  N      -5.607813     -3.649758      3.429688
  Mo     -3.697750     -3.901531      3.953895
  N      -3.331169     -5.048256      5.535028
  C      -3.469973     -6.495260      5.399051
  C      -4.413775     -6.807680      4.243977
  H      -3.902552     -6.946166      6.309936
  H      -2.489564     -6.991265      5.244851
  H      -5.443904     -6.593170      4.559747
  H      -4.357948     -7.871563      3.947653
  H      -7.027145     -4.489199      2.076812
  H      -6.892274     -5.348627      3.611837
  H      -4.916800     -5.270677      1.277091
  H      -5.749966     -6.703852      1.940344
  H      -1.309687     -5.371682      1.274335
  H      -2.917679     -4.914387      0.698731
  H      -2.164381     -6.635518      3.119177
  H      -3.086394     -7.152522      1.679945
  C      -0.425619     -2.885686      1.234936
  C      -1.790336     -2.704700      1.906945
  C      -2.831887     -2.062117      0.971551
  C      -2.526020     -0.606125      0.585891
  C      -3.734043      0.057707     -0.019885
  C      -4.791675      0.480488      0.800343
  C      -5.950539      1.027270      0.257515
  C      -6.099435      1.177494     -1.133245
  C      -7.335186      1.750405     -1.709895
  C      -7.293326      2.557577     -2.860890
  C      -8.459993      3.095990     -3.402956
  C      -9.697366      2.840634     -2.806483
  C      -9.755379      2.040213     -1.662642
  C      -8.588487      1.501700     -1.121512
  C      -5.036194      0.762987     -1.952865
  C      -3.877915      0.212595     -1.404554
  C      -7.328658     -1.953425      2.785465
  C      -6.475470     -2.560817      3.906510
  C      -7.359677     -2.983797      5.098006
  C      -6.547999     -3.408102      6.330628
  C      -7.242574     -4.375170      7.252376
  C      -7.714203     -5.606762      6.770136
  C      -8.333858     -6.526770      7.609687
  C      -8.505456     -6.260531      8.979993
  C      -9.173533     -7.234982      9.868923
  C      -9.069086     -8.618621      9.636752
  C      -9.699924     -9.538215     10.474165
  C     -10.450095     -9.095963     11.566549
  C     -10.561698     -7.725932     11.811453
  C      -9.931682     -6.807891     10.973073
  C      -8.018903     -5.036578      9.467807
  C      -7.403852     -4.115463      8.620103
  C      -1.231664     -4.941044      6.881540
  C      -2.718393     -4.575567      6.788140
  C      -3.536644     -4.966794      8.048732
  C      -3.080090     -6.191919      8.862477
  C      -4.034695     -6.466579      9.995891
  C      -4.110867     -5.600620     11.097797
  C      -5.040814     -5.805224     12.113074
  C      -5.931162     -6.893249     12.072824
  C      -6.935926     -7.097303     13.138038
  C      -7.305983     -8.388761     13.550330
  C      -8.257485     -8.577104     14.551351
  C      -8.862389     -7.477811     15.165391
  C      -8.506517     -6.187179     14.765624
  C      -7.555074     -6.000155     13.763661
  C      -5.839951     -7.771725     10.981732
  C      -4.913987     -7.556322      9.962373
  H       0.276933     -3.390572      1.913918
  H       0.001143     -1.907651      0.970983
  H      -0.498595     -3.475536      0.308887
  H      -1.652663     -2.000053      2.742577
  H      -3.796212     -2.082914      1.504046
  H      -2.958187     -2.667529      0.057778
  H      -1.678500     -0.557836     -0.114658
  H      -2.227452     -0.062122      1.498390
  H      -4.698751      0.376048      1.884728
  H      -6.747222      1.366097      0.922668
  H      -6.329784      2.785199     -3.320459
  H      -8.401118      3.727385     -4.291581
  H     -10.610233      3.262512     -3.230061
  H     -10.717283      1.826375     -1.192741
  H      -8.648445      0.857575     -0.242122
  H      -5.128979      0.848585     -3.037387
  H      -3.071287     -0.114125     -2.065989
  H      -8.124659     -2.637422      2.453535
  H      -6.705231     -1.697003      1.917317
  H      -7.815763     -1.033694      3.142012
  H      -5.786252     -1.773309      4.251809
  H      -8.016344     -3.809191      4.778813
  H      -8.032917     -2.151183      5.359708
  H      -6.229631     -2.519470      6.897588
  H      -5.619993     -3.893399      5.973819
  H      -7.602572     -5.846549      5.709660
  H      -8.713114     -7.461313      7.191826
  H      -8.462831     -8.977869      8.803165
  H      -9.595737    -10.607312     10.278489
  H     -10.937171     -9.814666     12.227624
  H     -11.138408     -7.368698     12.665970
  H     -10.041138     -5.739701     11.166668
  H      -8.097000     -4.814408     10.533433
  H      -7.024196     -3.177118      9.032310
  H      -0.700573     -4.549219      6.002122
  H      -0.776286     -4.504241      7.783462
  H      -1.070894     -6.028173      6.921345
  H      -2.772815     -3.480079      6.712709
  H      -3.541997     -4.103001      8.733558
  H      -4.586082     -5.108413      7.748063
  H      -2.069718     -6.009966      9.262895
  H      -3.008490     -7.085299      8.224413
  H      -3.424590     -4.752059     11.162873
  H      -5.062222     -5.124658     12.966547
  H      -6.829255     -9.254902     13.087949
  H      -8.526811     -9.590195     14.855975
  H      -9.607832     -7.625757     15.948638
  H      -8.979547     -5.320193     15.230960
  H      -7.302738     -4.988371     13.440502
  H      -6.532982     -8.611079     10.910011
  H      -4.882192     -8.243050      9.112484
  N      -3.331119     -1.996367      4.664888
  H      -2.385019     -1.613709      4.736963
  H      -3.875375     -1.592803      5.431822
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.039018927240
  N      -2.307361     -3.945225      2.504337
  C      -2.322466     -5.105128      1.615643
  C      -2.885892     -6.307063      2.361783
  N      -4.116701     -5.922300      3.092929
  C      -5.285782     -5.736427      2.201073
  C      -6.297241     -4.801664      2.851856
  N      -5.604140     -3.653454      3.428412
  Mo     -3.693826     -3.903488      3.952244
  N      -3.325277     -5.049209      5.533633
  C      -3.461439     -6.496467      5.397359
  C      -4.405881     -6.810237      4.243285
  H      -3.891947     -6.948683      6.308536
  H      -2.480305     -6.990508      5.241538
  H      -5.435994     -6.596612      4.559776
  H      -4.349081     -7.874104      3.947067
  H      -7.024043     -4.495644      2.077982
  H      -6.886025     -5.353930      3.613445
  H      -4.913524     -5.275208      1.276244
  H      -5.744278     -6.708826      1.941584
  H      -1.306379     -5.370580      1.270377
  H      -2.915589     -4.914879      0.696899
  H      -2.157645     -6.635690      3.116148
  H      -3.080493     -7.153585      1.677762
  C      -0.423733     -2.884332      1.231955
  C      -1.788169     -2.704465      1.904814
  C      -2.830772     -2.062055      0.970501
  C      -2.525955     -0.605630      0.585488
  C      -3.735134      0.058175     -0.018032
  C      -4.790812      0.482027      0.804178
  C      -5.950694      1.028744      0.263427
  C      -6.102873      1.177558     -1.127115
  C      -7.339832      1.750368     -1.701400
  C      -7.300827      2.554675     -2.854495
  C      -8.468560      3.093201     -3.394152
  C      -9.704243      2.840981     -2.792996
  C      -9.759505      2.043418     -1.646981
  C      -8.591540      1.504619     -1.108421
  C      -5.041689      0.761788     -1.948683
  C      -3.882193      0.211703     -1.402475
  C      -7.326551     -1.958862      2.784011
  C      -6.472966     -2.565361      3.905152
  C      -7.356888     -2.989040      5.096636
  C      -6.544644     -3.414736      6.328389
  C      -7.240724     -4.379921      7.251030
  C      -7.713704     -5.611392      6.769656
  C      -8.335122     -6.529785      7.609666
  C      -8.507415     -6.261753      8.979481
  C      -9.177845     -7.234268      9.868808
  C      -9.074382     -8.618445      9.639327
  C      -9.708699     -9.535766     10.476577
  C     -10.461475     -9.090657     11.566069
  C     -10.571972     -7.720074     11.808457
  C      -9.938324     -6.804350     10.970324
  C      -8.019527     -5.037997      9.466450
  C      -7.402558     -4.118535      8.618268
  C      -1.227411     -4.939534      6.882630
  C      -2.714352     -4.575433      6.787254
  C      -3.533971     -4.966567      8.046988
  C      -3.077836     -6.190857      8.862173
  C      -4.033532     -6.464877      9.994774
  C      -4.109879     -5.598821     11.096502
  C      -5.040753     -5.802565     12.111000
  C      -5.931948     -6.889824     12.070152
  C      -6.937992     -7.092530     13.134351
  C      -7.310366     -8.383473     13.546316
  C      -8.263291     -8.570564     14.546277
  C      -8.867489     -7.470460     15.159485
  C      -8.509412     -6.180345     14.760014
  C      -7.556419     -5.994608     13.759216
  C      -5.840401     -7.768586     10.979376
  C      -4.913428     -7.554115      9.960747
  H       0.279846     -3.388230      1.910559
  H       0.001784     -1.905921      0.967414
  H      -0.496693     -3.474502      0.306117
  H      -1.650431     -2.000101      2.740687
  H      -3.794735     -2.083658      1.503755
  H      -2.957362     -2.667189      0.056502
  H      -1.679340     -0.556648     -0.116239
  H      -2.226243     -0.062012      1.497928
  H      -4.695503      0.378508      1.888432
  H      -6.745631      1.368635      0.930043
  H      -6.338626      2.780099     -3.317718
  H      -8.411812      3.722312     -4.284548
  H     -10.617938      3.263123     -3.214531
  H     -10.720130      1.832021     -1.173312
  H      -8.649514      0.862699     -0.227255
  H      -5.136952      0.846132     -3.033013
  H      -3.077134     -0.115776     -2.065351
  H      -8.122341     -2.643269      2.452552
  H      -6.703374     -1.702610      1.915641
  H      -7.813614     -1.039061      3.140338
  H      -5.784558     -1.777302      4.250785
  H      -8.013921     -3.813994      4.777139
  H      -8.029584     -2.156354      5.359417
  H      -6.223555     -2.526885      6.895031
  H      -5.618352     -3.902247      5.970417
  H      -7.601887     -5.852153      5.709422
  H      -8.715436     -7.464190      7.192573
  H      -8.466384     -8.979697      8.807766
  H      -9.605334    -10.605329     10.283069
  H     -10.951543     -9.807532     12.226879
  H     -11.150647     -7.360667     12.660815
  H     -10.046805     -5.735655     11.161765
  H      -8.098177     -4.814823     10.531809
  H      -7.022196     -3.180241      9.029784
  H      -0.695696     -4.547871      6.003412
  H      -0.773381     -4.501509      7.784709
  H      -1.065731     -6.026506      6.923536
  H      -2.769499     -3.480040      6.711027
  H      -3.540887     -4.102376      8.731218
  H      -4.582848     -5.109257      7.745053
  H      -2.067873     -6.008583      9.263355
  H      -3.005432     -7.084719      8.224942
  H      -3.423245     -4.750514     11.161978
  H      -5.062390     -5.121625     12.964341
  H      -6.834549     -9.250161     13.084507
  H      -8.534614     -9.583178     14.850463
  H      -9.614355     -7.617302     15.941695
  H      -8.982347     -5.312581     15.224434
  H      -7.302551     -4.983111     13.436190
  H      -6.533951     -8.607400     10.907175
  H      -4.881240     -8.241087      9.110972
  N      -3.329147     -1.998013      4.663234
  H      -2.383818     -1.613010      4.733026
  H      -3.872861     -1.594657      5.430619
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.039022257191
  N      -2.304911     -3.945777      2.502166
  C      -2.320228     -5.105592      1.613186
  C      -2.881354     -6.308137      2.359868
  N      -4.111725     -5.924514      3.092367
  C      -5.282136     -5.740406      2.201699
  C      -6.293613     -4.806152      2.852940
  N      -5.600878     -3.656432      3.427303
  Mo     -3.690353     -3.904975      3.950896
  N      -3.320703     -5.049733      5.532816
  C      -3.453969     -6.497228      5.396419
  C      -4.399058     -6.812459      4.243365
  H      -3.882391     -6.950669      6.307935
  H      -2.472062     -6.989151      5.238966
  H      -5.429072     -6.599315      4.560595
  H      -4.341580     -7.876341      3.947349
  H      -7.021945     -4.501440      2.079988
  H      -6.880374     -5.358239      3.616099
  H      -4.911469     -5.280012      1.275837
  H      -5.740024     -6.713591      1.943959
  H      -1.304459     -5.369861      1.266196
  H      -2.915173     -4.915636      0.695599
  H      -2.152042     -6.636071      3.113519
  H      -3.076131     -7.154898      1.676196
  C      -0.422400     -2.883979      1.228693
  C      -1.786438     -2.704746      1.902448
  C      -2.829962     -2.062522      0.969032
  C      -2.526026     -0.605782      0.584503
  C      -3.736046      0.058131     -0.017095
  C      -4.789762      0.483460      0.806937
  C      -5.950364      1.030474      0.268091
  C      -6.105583      1.177746     -1.122300
  C      -7.343341      1.750941     -1.694536
  C      -7.306607      2.551563     -2.850273
  C      -8.475039      3.090721     -3.387835
  C      -9.709232      2.842877     -2.781881
  C      -9.762240      2.048942     -1.633262
  C      -8.593610      1.509432     -1.096855
  C      -5.046572      0.760040     -1.945664
  C      -3.886116      0.210022     -1.401386
  C      -7.323939     -1.962559      2.782717
  C      -6.470763     -2.569048      3.904079
  C      -7.354838     -2.993627      5.095130
  C      -6.542079     -3.421277      6.325885
  C      -7.239706     -4.384482      7.249423
  C      -7.714765     -5.615449      6.768690
  C      -8.337807     -6.532333      7.609134
  C      -8.509645     -6.263056      8.978703
  C      -9.181549     -7.234346      9.868304
  C      -9.079969     -8.618852      9.640036
  C      -9.716613     -9.534508     10.477280
  C     -10.469776     -9.087392     11.565674
  C     -10.578172     -7.716434     11.807189
  C      -9.942209     -6.802431     10.969015
  C      -8.019837     -5.039769      9.465058
  C      -7.401306     -4.121764      8.616359
  C      -1.224260     -4.936748      6.883970
  C      -2.711508     -4.574545      6.786810
  C      -3.532166     -4.965567      8.045872
  C      -3.075827     -6.188510      8.863011
  C      -4.032818     -6.462202      9.994622
  C      -4.110021     -5.595830     11.095978
  C      -5.041676     -5.799148     12.109829
  C      -5.932762     -6.886515     12.068647
  C      -6.939854     -7.088648     13.131939
  C      -7.313014     -8.379506     13.543801
  C      -8.267423     -8.566177     14.542499
  C      -8.872337     -7.465772     15.154432
  C      -8.513206     -6.175889     14.755272
  C      -7.558771     -5.990484     13.755811
  C      -5.840530     -7.765470     10.978111
  C      -4.912817     -7.551242      9.960107
  H       0.282004     -3.387277      1.906856
  H       0.002273     -1.905265      0.963819
  H      -0.495486     -3.474182      0.302867
  H      -1.648467     -2.000542      2.738429
  H      -3.793590     -2.084813      1.502880
  H      -2.956721     -2.667587      0.055001
  H      -1.680138     -0.556339     -0.118112
  H      -2.225378     -0.062418      1.496790
  H      -4.692384      0.381008      1.891099
  H      -6.743436      1.371779      0.936117
  H      -6.345542      2.773816     -3.317343
  H      -8.420043      3.716883     -4.280387
  H     -10.623480      3.265699     -3.201616
  H     -10.721747      1.840968     -1.155738
  H      -8.650045      0.870408     -0.213478
  H      -5.144342      0.842706     -3.029894
  H      -3.082735     -0.118787     -2.065700
  H      -8.120064     -2.646606      2.451382
  H      -6.700429     -1.707096      1.914363
  H      -7.810147     -1.042216      3.138743
  H      -5.782915     -1.780901      4.250726
  H      -8.012156     -3.818104      4.775218
  H      -8.026988     -2.160937      5.358958
  H      -6.217743     -2.534408      6.892196
  H      -5.617740     -3.911021      5.966080
  H      -7.603375     -5.856898      5.708531
  H      -8.719748     -7.466342      7.192702
  H      -8.471744     -8.981583      8.809236
  H      -9.614747    -10.604395     10.284759
  H     -10.961961     -9.802972     12.226289
  H     -11.156981     -7.355432     12.658803
  H     -10.048828     -5.733377     11.159643
  H      -8.098313     -4.816106     10.530361
  H      -7.019887     -3.183708      9.027314
  H      -0.692275     -4.545055      6.004915
  H      -0.771634     -4.497377      7.786087
  H      -1.061308     -6.023474      6.926079
  H      -2.767746     -3.479308      6.709453
  H      -3.540863     -4.100764      8.729328
  H      -4.580469     -5.109955      7.742830
  H      -2.066560     -6.005098      9.265369
  H      -3.001596     -7.083064      8.226969
  H      -3.423599     -4.747578     11.161737
  H      -5.063954     -5.117936     12.963020
  H      -6.836352     -9.246513     13.083231
  H      -8.539359     -9.578672     14.846626
  H      -9.620353     -7.612188     15.935616
  H      -8.986539     -5.308127     15.218829
  H      -7.304081     -4.979174     13.433015
  H      -6.534228     -8.604246     10.905267
  H      -4.879961     -8.238161      9.110370
  N      -3.326873     -1.999170      4.661318
  H      -2.382330     -1.611649      4.728037
  H      -3.869606     -1.595813      5.429381
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.039024350719
  N      -2.303294     -3.946036      2.500024
  C      -2.319111     -5.105749      1.610876
  C      -2.877766     -6.308886      2.358393
  N      -4.107498     -5.926454      3.092544
  C      -5.279295     -5.744134      2.203282
  C      -6.290620     -4.810371      2.855165
  N      -5.598133     -3.659380      3.427530
  Mo     -3.687134     -3.905936      3.950106
  N      -3.316074     -5.049999      5.532389
  C      -3.446313     -6.497783      5.395922
  C      -4.392408     -6.814660      4.244091
  H      -3.872368     -6.952480      6.307978
  H      -2.463506     -6.987446      5.236727
  H      -5.422311     -6.602505      4.562494
  H      -4.334023     -7.878496      3.948128
  H      -7.020481     -4.506749      2.083307
  H      -6.875456     -5.362411      3.619795
  H      -4.910354     -5.284363      1.276416
  H      -5.736614     -6.718018      1.947178
  H      -1.303772     -5.368721      1.261913
  H      -2.916109     -4.916147      0.694607
  H      -2.147101     -6.636033      3.111069
  H      -3.072736     -7.155905      1.675165
  C      -0.422380     -2.883673      1.224541
  C      -1.785656     -2.704845      1.899882
  C      -2.830285     -2.062551      0.967724
  C      -2.526614     -0.605888      0.582833
  C      -3.737206      0.058253     -0.017332
  C      -4.789174      0.485269      0.808125
  C      -5.950239      1.032788      0.270812
  C      -6.107835      1.178689     -1.119461
  C      -7.346087      1.752397     -1.690168
  C      -7.310991      2.549476     -2.848419
  C      -8.479850      3.088961     -3.384724
  C      -9.712945      2.845164     -2.774832
  C      -9.764338      2.055002     -1.623521
  C      -8.595271      1.515010     -1.088502
  C      -5.050683      0.758954     -1.944229
  C      -3.889684      0.208662     -1.401493
  C      -7.321519     -1.965984      2.783232
  C      -6.468717     -2.572645      3.904654
  C      -7.352877     -2.998166      5.095268
  C      -6.539595     -3.427350      6.325250
  C      -7.238370     -4.388672      7.249741
  C      -7.714631     -5.619577      6.770034
  C      -8.339429     -6.534672      7.611044
  C      -8.511572     -6.263578      8.980238
  C      -9.185091     -7.233413      9.870187
  C      -9.085100     -8.618196      9.643180
  C      -9.723662     -9.532320     10.480558
  C     -10.477044     -9.083361     11.567985
  C     -10.583651     -7.712058     11.808554
  C      -9.945863     -6.799602     10.970173
  C      -8.020429     -5.040441      9.465600
  C      -7.400347     -4.124129      8.616241
  C      -1.220617     -4.934444      6.885107
  C      -2.708039     -4.573491      6.786489
  C      -3.529508     -4.964238      8.045085
  C      -3.072953     -6.185864      8.863988
  C      -4.031641     -6.459635      9.994182
  C      -4.110825     -5.592845     11.095112
  C      -5.043540     -5.796510     12.107976
  C      -5.934125     -6.884142     12.065927
  C      -6.942362     -7.086713     13.128073
  C      -7.315763     -8.377788     13.539079
  C      -8.271391     -8.565033     14.536392
  C      -8.877535     -7.464971     15.147534
  C      -8.518401     -6.174785     14.749103
  C      -7.562521     -5.988806     13.751234
  C      -5.840382     -7.763088     10.975477
  C      -4.911248     -7.548932      9.958677
  H       0.282720     -3.387487      1.901539
  H       0.002030     -1.904759      0.960134
  H      -0.496313     -3.472967      0.298241
  H      -1.646827     -2.000858      2.735881
  H      -3.793298     -2.084797      1.502702
  H      -2.958073     -2.667833      0.053994
  H      -1.681422     -0.556764     -0.120722
  H      -2.224877     -0.062394      1.494736
  H      -4.690170      0.383869      1.892224
  H      -6.741696      1.375562      0.940031
  H      -6.350778      2.768780     -3.318589
  H      -8.426150      3.712121     -4.279475
  H     -10.627505      3.268282     -3.193559
  H     -10.722984      1.850183     -1.142910
  H      -8.650567      0.878864     -0.202988
  H      -5.150454      0.840284     -3.028324
  H      -3.087765     -0.121485     -2.066891
  H      -8.117660     -2.649792      2.451678
  H      -6.697651     -1.710847      1.915043
  H      -7.807443     -1.045511      3.139173
  H      -5.781266     -1.784559      4.252041
  H      -8.010247     -3.822486      4.775081
  H      -8.024920     -2.165609      5.359838
  H      -6.212525     -2.541011      6.890886
  H      -5.616830     -3.918877      5.963808
  H      -7.602778     -5.862412      5.710197
  H      -8.722386     -7.468684      7.195513
  H      -8.476682     -8.982431      8.813189
  H      -9.623031    -10.602506     10.289005
  H     -10.970892     -9.797805     12.228562
  H     -11.162571     -7.349544     12.659423
  H     -10.051056     -5.730240     11.159917
  H      -8.099115     -4.815831     10.530639
  H      -7.018021     -3.186153      9.026371
  H      -0.688345     -4.542952      6.006201
  H      -0.769133     -4.493933      7.787202
  H      -1.056795     -6.020995      6.928380
  H      -2.765009     -3.478363      6.708185
  H      -3.539697     -4.098920      8.727798
  H      -4.577264     -5.110128      7.741129
  H      -2.064665     -6.000870      9.268059
  H      -2.996321     -7.080940      8.229024
  H      -3.425099     -4.744068     11.161461
  H      -5.067049     -5.115505     12.961117
  H      -6.838340     -9.244382     13.079058
  H      -8.543542     -9.577663     14.839843
  H      -9.626781     -7.611717     15.927425
  H      -8.993252     -5.307205     15.211768
  H      -7.307864     -4.977270     13.428825
  H      -6.533987     -8.601855     10.901458
  H      -4.876834     -8.236071      9.109007
  N      -3.324289     -1.999730      4.659374
  H      -2.380357     -1.610313      4.723208
  H      -3.865366     -1.597239      5.429020
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.039025621116
  N      -2.302143     -3.946054      2.498797
  C      -2.318606     -5.105635      1.609465
  C      -2.875706     -6.309115      2.357516
  N      -4.104975     -5.927392      3.092784
  C      -5.277634     -5.746065      2.204406
  C      -6.288660     -4.812363      2.856794
  N      -5.596096     -3.660792      3.428002
  Mo     -3.684809     -3.906187      3.949917
  N      -3.313495     -5.050263      5.532376
  C      -3.441577     -6.498166      5.395586
  C      -4.388223     -6.816011      4.244451
  H      -3.865961     -6.953820      6.307945
  H      -2.458139     -6.986129      5.235250
  H      -5.418071     -6.604784      4.563687
  H      -4.329127     -7.879735      3.948268
  H      -7.019498     -4.509187      2.085691
  H      -6.872377     -5.364305      3.622354
  H      -4.909780     -5.286645      1.276916
  H      -5.734696     -6.720296      1.949215
  H      -1.303613     -5.367822      1.258997
  H      -2.917101     -4.916133      0.694159
  H      -2.144047     -6.635794      3.109451
  H      -3.070789     -7.156263      1.674489
  C      -0.422566     -2.883660      1.221327
  C      -1.785099     -2.704857      1.898145
  C      -2.830622     -2.062620      0.966907
  C      -2.526882     -0.606239      0.580936
  C      -3.737928      0.057936     -0.018218
  C      -4.788400      0.486340      0.808364
  C      -5.949851      1.034260      0.272289
  C      -6.109364      1.179126     -1.117906
  C      -7.347861      1.753539     -1.687385
  C      -7.313820      2.547757     -2.847651
  C      -8.482950      3.087826     -3.382910
  C      -9.715279      2.847511     -2.769975
  C      -9.765529      2.060239     -1.616743
  C      -8.596242      1.519678     -1.082711
  C      -5.053736      0.757739     -1.943823
  C      -3.892380      0.207127     -1.402326
  C      -7.318801     -1.966793      2.783616
  C      -6.466768     -2.574137      3.905264
  C      -7.351383     -3.000210      5.095262
  C      -6.538134     -3.431373      6.324608
  C      -7.238095     -4.391505      7.249250
  C      -7.715126     -5.622214      6.769778
  C      -8.341114     -6.536406      7.610849
  C      -8.513327     -6.264723      8.980009
  C      -9.187392     -7.234105      9.869973
  C      -9.088529     -8.618813      9.642591
  C      -9.727098     -9.532732     10.480154
  C     -10.479201     -9.083598     11.568265
  C     -10.584546     -7.712326     11.809341
  C      -9.946920     -6.800066     10.970693
  C      -8.021606     -5.041692      9.465104
  C      -7.400539     -4.126189      8.615624
  C      -1.218883     -4.933628      6.886584
  C      -2.706335     -4.573241      6.786733
  C      -3.528609     -4.964060      8.044859
  C      -3.071935     -6.184693      8.865072
  C      -4.031677     -6.458284      9.994454
  C      -4.112149     -5.590921     11.094688
  C      -5.045560     -5.794319     12.107052
  C      -5.935553     -6.882372     12.065103
  C      -6.944525     -7.084552     13.126759
  C      -7.317570     -8.375545     13.538458
  C      -8.273931     -8.562415     14.535118
  C      -8.880994     -7.462149     15.144927
  C      -8.521942     -6.172080     14.745976
  C      -7.565448     -5.986383     13.748730
  C      -5.840750     -7.761944     10.975072
  C      -4.910924     -7.547903      9.958861
  H       0.283008     -3.388326      1.897289
  H       0.002011     -1.904623      0.957365
  H      -0.497583     -3.472117      0.294527
  H      -1.645354     -2.000892      2.734005
  H      -3.793032     -2.084402      1.503040
  H      -2.959642     -2.668409      0.053629
  H      -1.682383     -0.557705     -0.123573
  H      -2.224065     -0.062344      1.492295
  H      -4.688043      0.385758      1.892438
  H      -6.739953      1.378169      0.942522
  H      -6.354047      2.764229     -3.320549
  H      -8.430102      3.708502     -4.279447
  H     -10.629997      3.270936     -3.188048
  H     -10.723459      1.857934     -1.134027
  H      -8.650774      0.885736     -0.195679
  H      -5.155096      0.838174     -3.027831
  H      -3.091695     -0.124115     -2.068616
  H      -8.114726     -2.650375      2.451015
  H      -6.694223     -1.711279      1.916045
  H      -7.805030     -1.046525      3.139646
  H      -5.779242     -1.786359      4.253206
  H      -8.009157     -3.824024      4.774546
  H      -8.023062     -2.167582      5.360467
  H      -6.208596     -2.545665      6.889823
  H      -5.616788     -3.924559      5.961747
  H      -7.602670     -5.865782      5.710149
  H      -8.724678     -7.470316      7.195561
  H      -8.480988     -8.983350      8.812227
  H      -9.627373    -10.602883     10.288230
  H     -10.973023     -9.797940     12.228960
  H     -11.162455     -7.349593     12.660680
  H     -10.051175     -5.730741     11.160835
  H      -8.100640     -4.816551     10.530101
  H      -7.017498     -3.188328      9.025568
  H      -0.685961     -4.542014      6.008075
  H      -0.768398     -4.492818      7.789068
  H      -1.054696     -6.020096      6.930262
  H      -2.763639     -3.478176      6.708165
  H      -3.539979     -4.098473      8.727149
  H      -4.575953     -5.110979      7.740096
  H      -2.064458     -5.998288      9.270362
  H      -2.993531     -7.080178      8.231070
  H      -3.426975     -4.741751     11.160912
  H      -5.070324     -5.112544     12.959750
  H      -6.838968     -9.242420     13.079725
  H      -8.545706     -9.575049     14.839220
  H      -9.630668     -7.608671     15.924356
  H      -8.997151     -5.304538     15.207789
  H      -7.310646     -4.975045     13.425934
  H      -6.534163     -8.600909     10.900710
  H      -4.875588     -8.235412      9.109590
  N      -3.321982     -1.999830      4.658380
  H      -2.378477     -1.609119      4.719974
  H      -3.861869     -1.597980      5.429239
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.039027168333
  N      -2.302312     -3.945911      2.497635
  C      -2.319139     -5.105429      1.608372
  C      -2.874871     -6.309199      2.357078
  N      -4.103770     -5.928250      3.093294
  C      -5.277066     -5.747915      2.205703
  C      -6.287970     -4.814383      2.858430
  N      -5.595483     -3.662528      3.428978
  Mo     -3.683745     -3.906404      3.949922
  N      -3.311408     -5.050485      5.532281
  C      -3.437961     -6.498490      5.395413
  C      -4.385280     -6.817294      4.244994
  H      -3.860821     -6.954766      6.308144
  H      -2.454066     -6.985179      5.234165
  H      -5.415113     -6.607375      4.565129
  H      -4.325281     -7.880901      3.948618
  H      -7.019421     -4.511587      2.087856
  H      -6.871019     -5.366445      3.624466
  H      -4.910151     -5.288567      1.277805
  H      -5.733825     -6.722411      1.951123
  H      -1.304407     -5.366966      1.256873
  H      -2.918660     -4.916290      0.693701
  H      -2.142244     -6.635232      3.108301
  H      -3.069811     -7.156543      1.674287
  C      -0.423808     -2.883561      1.218609
  C      -1.785677     -2.704702      1.896807
  C      -2.831834     -2.062024      0.966607
  C      -2.527492     -0.606171      0.579535
  C      -3.738492      0.058457     -0.019262
  C      -4.787885      0.488666      0.807788
  C      -5.949270      1.037253      0.272242
  C      -6.109693      1.181049     -1.117942
  C      -7.348120      1.755843     -1.687103
  C      -7.314439      2.547932     -2.848884
  C      -8.483551      3.087874     -3.384211
  C      -9.715544      2.849720     -2.769751
  C      -9.765408      2.064910     -1.614795
  C      -8.596128      1.524385     -1.080764
  C      -5.055090      0.757796     -1.944370
  C      -3.893894      0.206529     -1.403383
  C      -7.318004     -1.968387      2.784949
  C      -6.466052     -2.575973      3.906528
  C      -7.350680     -3.002347      5.096344
  C      -6.537226     -3.434726      6.325167
  C      -7.237680     -4.393992      7.250102
  C      -7.714705     -5.624945      6.771350
  C      -8.341311     -6.538310      7.612769
  C      -8.514034     -6.265654      8.981706
  C      -9.188704     -7.234178      9.872073
  C      -9.089361     -8.618992      9.645621
  C      -9.728180     -9.532530     10.483433
  C     -10.481050     -9.082848     11.570830
  C     -10.586879     -7.711461     11.810914
  C      -9.948995     -6.799546     10.972078
  C      -8.022462     -5.042289      9.466038
  C      -7.400763     -4.127640      8.616207
  C      -1.217102     -4.933850      6.887021
  C      -2.704402     -4.573115      6.786516
  C      -3.527145     -4.963432      8.044542
  C      -3.070129     -6.183053      8.866184
  C      -4.031021     -6.456509      9.994674
  C      -4.113206     -5.588703     11.094481
  C      -5.047412     -5.792463     12.106124
  C      -5.936725     -6.881064     12.063707
  C      -6.946212     -7.084043     13.124768
  C      -7.318599     -8.375280     13.536088
  C      -8.275462     -8.562786     14.532084
  C      -8.883637     -7.462946     15.141607
  C      -8.525115     -6.172589     14.743105
  C      -7.568145     -5.986250     13.746499
  C      -5.840651     -7.760676     10.973780
  C      -4.909839     -7.546482      9.958493
  H       0.281878     -3.389834      1.893262
  H       0.001363     -1.904524      0.955780
  H      -0.500072     -3.470605      0.291040
  H      -1.644877     -2.000937      2.732633
  H      -3.793574     -2.082899      1.503809
  H      -2.962337     -2.668056      0.053831
  H      -1.683517     -0.558659     -0.125512
  H      -2.223826     -0.061987      1.490342
  H      -4.686848      0.388876      1.891837
  H      -6.738486      1.382403      0.942922
  H      -6.354974      2.762864     -3.322855
  H      -8.431037      3.706796     -4.281956
  H     -10.630303      3.273071     -3.187862
  H     -10.723152      1.864608     -1.130592
  H      -8.650443      0.892353     -0.192295
  H      -5.157277      0.837263     -3.028426
  H      -3.094109     -0.126307     -2.070142
  H      -8.113070     -2.652407      2.451258
  H      -6.693176     -1.711559      1.917942
  H      -7.805538     -1.048999      3.141434
  H      -5.778491     -1.788259      4.254364
  H      -8.008852     -3.825811      4.775334
  H      -8.022132     -2.169628      5.362102
  H      -6.206056     -2.549222      6.889814
  H      -5.616867     -3.929063      5.961303
  H      -7.601578     -5.869487      5.712142
  H      -8.724923     -7.472409      7.198008
  H      -8.481275     -8.984117      8.815893
  H      -9.628088    -10.602760     10.292143
  H     -10.974967     -9.796925     12.231747
  H     -11.165473     -7.348252     12.661610
  H     -10.053869     -5.730158     11.161438
  H      -8.102002     -4.816136     10.530760
  H      -7.017345     -3.189623      9.025634
  H      -0.683888     -4.543026      6.008555
  H      -0.766902     -4.492592      7.789264
  H      -1.053053     -6.020295      6.931502
  H      -2.761509     -3.478040      6.707728
  H      -3.539604     -4.097269      8.726197
  H      -4.574198     -5.111230      7.739087
  H      -2.063420     -5.994998      9.272777
  H      -2.989899     -7.079056      8.233031
  H      -3.428367     -4.739432     11.161119
  H      -5.073183     -5.110908     12.958674
  H      -6.839124     -9.241833     13.077533
  H      -8.546759     -9.575658     14.835864
  H      -9.633729     -7.610060     15.920468
  H      -9.001013     -5.305376     15.204754
  H      -7.313707     -4.974751     13.423988
  H      -6.533580     -8.600108     10.898878
  H      -4.873232     -8.234448      9.109556
  N      -3.320882     -1.999794      4.657410
  H      -2.377618     -1.608327      4.717402
  H      -3.859653     -1.599017      5.429628
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.039026757145
  N      -2.305558     -3.943369      2.498603
  C      -2.321854     -5.102408      1.608824
  C      -2.877686     -6.306667      2.356822
  N      -4.106978     -5.926433      3.092737
  C      -5.279706     -5.745503      2.204657
  C      -6.291049     -4.812654      2.857705
  N      -5.598917     -3.661703      3.430218
  Mo     -3.687004     -3.904989      3.950985
  N      -3.314720     -5.050582      5.532267
  C      -3.441412     -6.498520      5.394336
  C      -4.388632     -6.816524      4.243498
  H      -3.864167     -6.955490      6.306807
  H      -2.457459     -6.985079      5.232813
  H      -5.418604     -6.607454      4.563707
  H      -4.328230     -7.879850      3.946215
  H      -7.022009     -4.508985      2.087021
  H      -6.874748     -5.365746      3.622599
  H      -4.912374     -5.285067      1.277457
  H      -5.736245     -6.719722      1.948761
  H      -1.306920     -5.363630      1.257659
  H      -2.920938     -4.913036      0.693888
  H      -2.145121     -6.632779      3.108048
  H      -3.071934     -7.153725      1.673471
  C      -0.426368     -2.880766      1.220984
  C      -1.788473     -2.701914      1.898830
  C      -2.833957     -2.058373      0.968486
  C      -2.528032     -0.603134      0.580784
  C      -3.737544      0.062146     -0.020396
  C      -4.788689      0.492463      0.804320
  C      -5.948700      1.041616      0.266263
  C      -6.105577      1.186351     -1.124216
  C      -7.342378      1.761588     -1.696468
  C      -7.305028      2.555780     -2.856713
  C      -8.472663      3.094986     -3.395927
  C      -9.706919      2.853918     -2.787026
  C      -9.760417      2.067462     -1.633330
  C      -8.592527      1.527794     -1.095323
  C      -5.049000      0.763338     -1.948282
  C      -3.889512      0.211062     -1.404793
  C      -7.321328     -1.965819      2.789804
  C      -6.469535     -2.576263      3.909960
  C      -7.354156     -3.005398      5.098761
  C      -6.539991     -3.444471      6.324707
  C      -7.241853     -4.403362      7.248814
  C      -7.722804     -5.632266      6.768853
  C      -8.349818     -6.545619      7.609972
  C      -8.519376     -6.274992      8.979749
  C      -9.194016     -7.243540      9.870081
  C      -9.096987     -8.628176      9.641332
  C      -9.735384     -9.542139     10.479078
  C     -10.485472     -9.093056     11.568688
  C     -10.589001     -7.721890     11.810924
  C      -9.951575     -6.809508     10.972176
  C      -8.024257     -5.053534      9.465094
  C      -7.401839     -4.139051      8.615700
  C      -1.219129     -4.937141      6.885289
  C      -2.706089     -4.574392      6.786159
  C      -3.528103     -4.964002      8.045001
  C      -3.070750     -6.183400      8.866787
  C      -4.030228     -6.455201      9.996888
  C      -4.111057     -5.585740     11.095528
  C      -5.043622     -5.788417     12.108898
  C      -5.932776     -6.877182     12.069447
  C      -6.939271     -7.079974     13.133397
  C      -7.309127     -8.370981     13.547317
  C      -8.262034     -8.558230     14.547086
  C      -8.868821     -7.458312     15.157815
  C      -8.513144     -6.168022     14.756489
  C      -7.559990     -5.982013     13.756154
  C      -5.838603     -7.757960     10.980318
  C      -4.909258     -7.545150      9.963371
  H       0.278403     -3.389132      1.895073
  H      -0.000030     -1.901687      0.960267
  H      -0.502825     -3.466037      0.292306
  H      -1.647627     -1.998631      2.735038
  H      -3.795687     -2.078041      1.505560
  H      -2.965031     -2.664461      0.055952
  H      -1.683214     -0.556856     -0.123176
  H      -2.225149     -0.058692      1.491589
  H      -4.690235      0.392127      1.888551
  H      -6.739417      1.386664      0.935265
  H      -6.343934      2.772810     -3.326298
  H      -8.417330      3.715460     -4.292441
  H     -10.620600      3.276360     -3.208412
  H     -10.719917      1.865065     -1.153375
  H      -8.649643      0.894186     -0.208149
  H      -5.148381      0.843697     -3.032530
  H      -3.088291     -0.121747     -2.069784
  H      -8.115164     -2.649736      2.453061
  H      -6.696146     -1.705081      1.924231
  H      -7.810730     -1.048448      3.149030
  H      -5.781910     -1.789405      4.259456
  H      -8.014475     -3.826205      4.775184
  H      -8.023574     -2.172217      5.368474
  H      -6.203801     -2.561619      6.890586
  H      -5.622866     -3.941951      5.956897
  H      -7.611890     -5.875486      5.709104
  H      -8.736091     -7.478245      7.194363
  H      -8.491102     -8.993054      8.809865
  H      -9.637130    -10.612220     10.285855
  H     -10.978805     -9.807491     12.229688
  H     -11.165354     -7.359153     12.663372
  H     -10.054830     -5.740284     11.163382
  H      -8.101067     -4.828875     10.530253
  H      -7.014887     -3.202882      9.025991
  H      -0.686119     -4.547030      6.006438
  H      -0.767606     -4.496575      7.787199
  H      -1.056390     -6.023814      6.929452
  H      -2.761847     -3.479169      6.708021
  H      -3.539654     -4.097602      8.726382
  H      -4.575499     -5.111302      7.740426
  H      -2.063509     -5.995219      9.272064
  H      -2.991734     -7.079947      8.234233
  H      -3.426060     -4.736255     11.159924
  H      -5.067991     -5.106073     12.960612
  H      -6.830930     -9.237413     13.087684
  H      -8.531380     -9.570961     14.852823
  H      -9.615957     -7.605300     15.939575
  H      -8.988289     -5.300477     15.218953
  H      -7.307683     -4.970578     13.431584
  H      -6.531515     -8.597497     10.907701
  H      -4.873789     -8.234544      9.115497
  N      -3.323991     -1.998826      4.659573
  H      -2.380539     -1.608124      4.721029
  H      -3.863001     -1.599483      5.432310
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.039018761293
  N      -2.310936     -3.933672      2.504901
  C      -2.322204     -5.091375      1.613275
  C      -2.881161     -6.297127      2.356620
  N      -4.113781     -5.918948      3.088254
  C      -5.283064     -5.735349      2.196199
  C      -6.297921     -4.805355      2.848789
  N      -5.608451     -3.656923      3.428815
  Mo     -3.697273     -3.900001      3.953237
  N      -3.327326     -5.049856      5.531514
  C      -3.456310     -6.497324      5.390453
  C      -4.399574     -6.811718      4.235540
  H      -3.883371     -6.954966      6.300575
  H      -2.472735     -6.985618      5.232096
  H      -5.430670     -6.604128      4.552724
  H      -4.337935     -7.874331      3.935864
  H      -7.025567     -4.499430      2.075477
  H      -6.885375     -5.361653      3.608625
  H      -4.912299     -5.270688      1.272478
  H      -5.738104     -6.708658      1.934228
  H      -1.305180     -5.352367      1.267052
  H      -2.916263     -4.901128      0.694988
  H      -2.151399     -6.624258      3.110218
  H      -3.071783     -7.142963      1.670472
  C      -0.427900     -2.866787      1.237057
  C      -1.793391     -2.690574      1.909070
  C      -2.835806     -2.048080      0.974607
  C      -2.529694     -0.592624      0.587795
  C      -3.735971      0.070573     -0.022224
  C      -4.796965      0.493137      0.793475
  C      -5.953820      1.039705      0.245744
  C      -6.096710      1.190787     -1.145602
  C      -7.329450      1.764036     -1.728610
  C      -7.280835      2.572491     -2.878449
  C      -8.444711      3.108360     -3.429174
  C      -9.686368      2.848760     -2.843137
  C      -9.750977      2.047970     -1.700073
  C      -8.586745      1.512493     -1.149823
  C      -5.029814      0.776712     -1.960522
  C      -3.874204      0.225611     -1.407445
  C      -7.333607     -1.961722      2.790263
  C      -6.479991     -2.572534      3.909088
  C      -7.362852     -3.001813      5.099319
  C      -6.545823     -3.445631      6.321272
  C      -7.248240     -4.398152      7.251758
  C      -7.741059     -5.624959      6.778510
  C      -8.364077     -6.533933      7.627706
  C      -8.519067     -6.260422      8.998684
  C      -9.187587     -7.224054      9.899031
  C      -9.097530     -8.609794      9.673217
  C      -9.728367     -9.519446     10.521607
  C     -10.463986     -9.064863     11.618846
  C     -10.561037     -7.692671     11.857428
  C      -9.930980     -6.784575     11.008224
  C      -8.013578     -5.040412      9.476730
  C      -7.394237     -4.130872      8.619763
  C      -1.230830     -4.938980      6.883283
  C      -2.718552     -4.577612      6.786866
  C      -3.538941     -4.973460      8.045133
  C      -3.077701     -6.194705      8.861909
  C      -4.034006     -6.472442      9.993110
  C      -4.119416     -5.603388     11.091443
  C      -5.050653     -5.810869     12.104818
  C      -5.932712     -6.905482     12.066593
  C      -6.935990     -7.114396     13.132360
  C      -7.294793     -8.407397     13.549437
  C      -8.242170     -8.600184     14.553723
  C      -8.853973     -7.503973     15.166346
  C      -8.509608     -6.211861     14.761516
  C      -7.562395     -6.020385     13.756221
  C      -5.833162     -7.786613     10.978368
  C      -4.906272     -7.567947      9.960617
  H       0.274442     -3.375329      1.913867
  H      -0.001452     -1.886776      0.979107
  H      -0.499957     -3.451558      0.307477
  H      -1.657309     -1.987613      2.746416
  H      -3.799595     -2.068516      1.507807
  H      -2.962797     -2.653968      0.061321
  H      -1.680844     -0.545277     -0.111043
  H      -2.233089     -0.047565      1.500117
  H      -4.708643      0.388438      1.878268
  H      -6.752868      1.378537      0.907834
  H      -6.314100      2.802808     -3.330593
  H      -8.380578      3.740301     -4.317049
  H     -10.597201      3.267561     -3.274284
  H     -10.715966      1.830855     -1.238469
  H      -8.652164      0.867200     -0.271864
  H      -5.117728      0.862973     -3.045319
  H      -3.064923     -0.100628     -2.065439
  H      -8.124949     -2.647681      2.451260
  H      -6.709269     -1.695612      1.925746
  H      -7.827072     -1.047273      3.152036
  H      -5.792544     -1.784932      4.257835
  H      -8.027475     -3.819073      4.775603
  H      -8.027895     -2.166608      5.373324
  H      -6.199743     -2.564620      6.883863
  H      -5.635491     -3.951824      5.948686
  H      -7.641413     -5.870684      5.717995
  H      -8.758254     -7.465640      7.217433
  H      -8.502729     -8.978982      8.835701
  H      -9.635601    -10.590380     10.330382
  H     -10.950885     -9.775765     12.288482
  H     -11.126093     -7.325780     12.715669
  H     -10.028918     -5.714514     11.197525
  H      -8.078569     -4.812983     10.542171
  H      -6.997792     -3.196313      9.024640
  H      -0.698478     -4.544754      6.005340
  H      -0.778872     -4.501694      7.786998
  H      -1.066952     -6.025728      6.922332
  H      -2.775756     -3.482112      6.713532
  H      -3.551959     -4.109426      8.729423
  H      -4.586454     -5.121650      7.741044
  H      -2.070100     -6.005323      9.265423
  H      -2.998361     -7.088773      8.226083
  H      -3.439569     -4.749232     11.154839
  H      -5.079769     -5.126765     12.955677
  H      -6.812121     -9.271004     13.088659
  H      -8.502500     -9.614380     14.862133
  H      -9.596123     -7.655564     15.952222
  H      -8.988072     -5.347080     15.225855
  H      -7.318542     -5.007646     13.429628
  H      -6.519815     -8.631047     10.907850
  H      -4.867365     -8.257358      9.113529
  N      -3.337700     -1.995355      4.668532
  H      -2.393648     -1.607726      4.740009
  H      -3.882804     -1.597604      5.437751
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.039030891297
  N      -2.306594     -3.938668      2.499900
  C      -2.320472     -5.096619      1.608533
  C      -2.875410     -6.302626      2.354298
  N      -4.105798     -5.925056      3.089842
  C      -5.278202     -5.743944      2.201319
  C      -6.291344     -4.813772      2.855609
  N      -5.601007     -3.663128      3.430783
  Mo     -3.688785     -3.904637      3.951762
  N      -3.315151     -5.052564      5.530856
  C      -3.441226     -6.500359      5.390820
  C      -4.387483     -6.817169      4.239004
  H      -3.864167     -6.958815      6.302464
  H      -2.457050     -6.986298      5.229003
  H      -5.417875     -6.609602      4.558799
  H      -4.325899     -7.879990      3.940103
  H      -7.022141     -4.509652      2.084793
  H      -6.875033     -5.369048      3.618966
  H      -4.910883     -5.281214      1.275274
  H      -5.733302     -6.718287      1.943214
  H      -1.304809     -5.356325      1.258057
  H      -2.918792     -4.906844      0.693123
  H      -2.143027     -6.628835      3.105699
  H      -3.068019     -7.148978      1.669517
  C      -0.427107     -2.871984      1.226249
  C      -1.790510     -2.695745      1.902286
  C      -2.835679     -2.052890      0.971141
  C      -2.530647     -0.597174      0.584447
  C      -3.739136      0.067066     -0.019914
  C      -4.794652      0.493262      0.801277
  C      -5.953192      1.041923      0.259456
  C      -6.104042      1.190430     -1.131295
  C      -7.338879      1.765720     -1.707717
  C      -7.296503      2.566086     -2.863491
  C      -8.462267      3.105331     -3.406794
  C      -9.699605      2.857877     -2.806736
  C      -9.758026      2.065220     -1.657596
  C      -8.591981      1.525739     -1.115294
  C      -5.043262      0.771394     -1.951790
  C      -3.885306      0.219411     -1.404584
  C      -7.325312     -1.968650      2.791711
  C      -6.473531     -2.579576      3.911580
  C      -7.358664     -3.011169      5.099311
  C      -6.544430     -3.451587      6.324529
  C      -7.247444     -4.407188      7.251175
  C      -7.730442     -5.636584      6.774448
  C      -8.355501     -6.548366      7.618892
  C      -8.521388     -6.275352      8.988613
  C      -9.191974     -7.242845      9.883228
  C      -9.093881     -8.627977      9.657599
  C      -9.727835     -9.540714     10.500088
  C     -10.474511     -9.089912     11.591364
  C     -10.579259     -7.718267     11.830314
  C      -9.946259     -6.807140     10.986806
  C      -8.025365     -5.052835      9.470413
  C      -7.404701     -4.140055      8.617833
  C      -1.219156     -4.942062      6.883413
  C      -2.705997     -4.578272      6.785231
  C      -3.528263     -4.969099      8.043610
  C      -3.073546     -6.191503      8.862343
  C      -4.032461     -6.462705      9.993047
  C      -4.109666     -5.594834     11.093065
  C      -5.042047     -5.796027     12.106769
  C      -5.934610     -6.881993     12.066356
  C      -6.940674     -7.082938     13.131020
  C      -7.315213     -8.373337     13.542738
  C      -8.267310     -8.558870     14.543791
  C      -8.868398     -7.457824     15.158168
  C      -8.508008     -6.168246     14.759013
  C      -7.555912     -5.983947     13.757246
  C      -5.844003     -7.761443     10.975913
  C      -4.914826     -7.549909      9.958601
  H       0.277345     -3.380123      1.900904
  H      -0.001720     -1.891978      0.967163
  H      -0.501436     -3.456492      0.296826
  H      -1.651944     -1.993049      2.739410
  H      -3.798010     -2.073745      1.507130
  H      -2.965087     -2.658688      0.058117
  H      -1.684228     -0.549772     -0.117526
  H      -2.230374     -0.052607      1.496032
  H      -4.700640      0.390338      1.885679
  H      -6.747469      1.383895      0.925731
  H      -6.333024      2.787824     -3.326188
  H      -8.403022      3.730768     -4.299584
  H     -10.611856      3.280126     -3.231459
  H     -10.719854      1.857885     -1.184613
  H      -8.652773      0.887477     -0.231738
  H      -5.137894      0.854781     -3.036237
  H      -3.080583     -0.110122     -2.066864
  H      -8.116931     -2.653841      2.452177
  H      -6.699600     -1.704002      1.927706
  H      -7.817585     -1.053405      3.152587
  H      -5.787380     -1.792046      4.262788
  H      -8.018793     -3.831510      4.774244
  H      -8.027981     -2.178430      5.370315
  H      -6.204334     -2.569336      6.888926
  H      -5.630135     -3.952991      5.955447
  H      -7.621749     -5.881822      5.714778
  H      -8.742554     -7.481885      7.206025
  H      -8.490448     -8.994031      8.824838
  H      -9.628697    -10.611150     10.309299
  H     -10.964285     -9.803288     12.256149
  H     -11.152871     -7.354223     12.684074
  H     -10.050039     -5.737564     11.175858
  H      -8.099422     -4.826205     10.535408
  H      -7.016445     -3.203292      9.025431
  H      -0.686040     -4.551080      6.004799
  H      -0.766960     -4.503031      7.785872
  H      -1.057195     -6.028924      6.925893
  H      -2.761048     -3.482923      6.708639
  H      -3.537739     -4.104180      8.726869
  H      -4.576120     -5.113418      7.739189
  H      -2.065177     -6.007382      9.266548
  H      -2.998283     -7.086913      8.227782
  H      -3.422220     -4.747365     11.158054
  H      -5.063976     -5.114246     12.959351
  H      -6.841133     -9.240821     13.080446
  H      -8.540200     -9.571138     14.847912
  H      -9.614580     -7.603468     15.941172
  H      -8.978466     -5.299910     15.224426
  H      -7.300004     -4.972905     13.434521
  H      -6.539386     -8.598868     10.902865
  H      -4.882452     -8.237772      9.109608
  N      -3.328448     -1.999327      4.664242
  H      -2.385234     -1.608369      4.728424
  H      -3.869325     -1.601727      5.436581
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.038999087820
  N      -2.299207     -3.937363      2.497412
  C      -2.311458     -5.095745      1.606533
  C      -2.859843     -6.303366      2.354345
  N      -4.089966     -5.929978      3.092339
  C      -5.265266     -5.755722      2.206180
  C      -6.280099     -4.827418      2.860116
  N      -5.592543     -3.672158      3.429828
  Mo     -3.679495     -3.906092      3.950775
  N      -3.301579     -5.050496      5.531801
  C      -3.418311     -6.499102      5.392662
  C      -4.365232     -6.822229      4.243140
  H      -3.836100     -6.960033      6.305413
  H      -2.431342     -6.978518      5.228504
  H      -5.396028     -6.618842      4.564573
  H      -4.299243     -7.885044      3.945222
  H      -7.013809     -4.527913      2.090447
  H      -6.859660     -5.382303      3.626820
  H      -4.901930     -5.294664      1.277735
  H      -5.717261     -6.732623      1.952291
  H      -1.295988     -5.351416      1.253094
  H      -2.913432     -4.908350      0.693181
  H      -2.124625     -6.626199      3.104405
  H      -3.050939     -7.151010      1.670879
  C      -0.423918     -2.866902      1.220534
  C      -1.786765     -2.693615      1.898295
  C      -2.834662     -2.053580      0.968229
  C      -2.532943     -0.597542      0.580156
  C      -3.743635      0.064445     -0.022165
  C      -4.797022      0.491792      0.801328
  C      -5.956912      1.039880      0.261983
  C      -6.111787      1.185840     -1.128585
  C      -7.347964      1.760985     -1.702201
  C      -7.309476      2.554308     -2.863002
  C      -8.476404      3.094567     -3.402794
  C      -9.711017      2.855658     -2.793779
  C      -9.765524      2.070049     -1.639616
  C      -8.598407      1.529100     -1.101167
  C      -5.053684      0.764436     -1.951462
  C      -3.893958      0.213890     -1.406704
  C      -7.316441     -1.982834      2.779286
  C      -6.468058     -2.588180      3.904589
  C      -7.356985     -3.016387      5.090609
  C      -6.547073     -3.447515      6.322128
  C      -7.254742     -4.395401      7.252800
  C      -7.732603     -5.629640      6.783422
  C      -8.365851     -6.533096      7.630525
  C      -8.544568     -6.246536      8.995891
  C      -9.224846     -7.205301      9.892480
  C      -9.125064     -8.592435      9.681234
  C      -9.769398     -9.496698     10.524813
  C     -10.528171     -9.035155     11.603052
  C     -10.634136     -7.661269     11.828391
  C      -9.990831     -6.758662     10.983739
  C      -8.052883     -5.019498      9.470745
  C      -7.424434     -4.114871      8.615249
  C      -1.208356     -4.925964      6.887781
  C      -2.697121     -4.571567      6.786728
  C      -3.519006     -4.967297      8.043670
  C      -3.057984     -6.186723      8.863351
  C      -4.018506     -6.466014      9.990827
  C      -4.103079     -5.601660     11.093117
  C      -5.035350     -5.812074     12.105236
  C      -5.920513     -6.903897     12.060600
  C      -6.926718     -7.114751     13.123298
  C      -7.292301     -8.409046     13.531170
  C      -8.245793     -8.604223     14.528892
  C      -8.857558     -7.509210     15.143339
  C      -8.505863     -6.215878     14.748291
  C      -7.552028     -6.021831     13.750254
  C      -5.823137     -7.779171     10.967225
  C      -4.893940     -7.558582      9.951790
  H       0.282465     -3.373496      1.894199
  H      -0.001025     -1.885937      0.961311
  H      -0.497800     -3.451106      0.290963
  H      -1.648768     -1.990343      2.734991
  H      -3.796217     -2.076123      1.505703
  H      -2.964055     -2.660652      0.055993
  H      -1.687636     -0.549237     -0.123296
  H      -2.232020     -0.051642      1.490905
  H      -4.700279      0.390814      1.885626
  H      -6.749132      1.383131      0.930128
  H      -6.347969      2.769946     -3.332595
  H      -8.420263      3.714269     -4.299782
  H     -10.624082      3.279173     -3.215432
  H     -10.725270      1.869467     -1.159539
  H      -8.656249      0.896828     -0.213096
  H      -5.151835      0.845258     -3.035779
  H      -3.091092     -0.116907     -2.070815
  H      -8.106350     -2.669948      2.439905
  H      -6.687766     -1.721798      1.916296
  H      -7.810240     -1.066348      3.134512
  H      -5.784359     -1.798431      4.255389
  H      -8.012741     -3.841087      4.767667
  H      -8.030460     -2.184462      5.353681
  H      -6.208997     -2.560872      6.880923
  H      -5.631234     -3.951117      5.960039
  H      -7.614152     -5.884883      5.727207
  H      -8.749736     -7.470341      7.223142
  H      -8.512658     -8.966715      8.858806
  H      -9.668982    -10.568921     10.345298
  H     -11.026492     -9.741955     12.268432
  H     -11.216996     -7.288734     12.672074
  H     -10.095764     -5.687290     11.161467
  H      -8.137556     -4.782731     10.532775
  H      -7.040826     -3.173736      9.017252
  H      -0.676353     -4.532103      6.009986
  H      -0.760687     -4.483463      7.790614
  H      -1.039616     -6.011702      6.931618
  H      -2.758912     -3.476683      6.709162
  H      -3.535109     -4.102533      8.726997
  H      -4.565182     -5.118705      7.737254
  H      -2.052267     -5.995722      9.271007
  H      -2.973871     -7.081263      8.228707
  H      -3.421277     -4.750245     11.161741
  H      -5.062512     -5.133593     12.960139
  H      -6.809971     -9.271887     13.068612
  H      -8.511788     -9.619359     14.829941
  H      -9.605093     -7.662266     15.923438
  H      -8.984787     -5.352502     15.213720
  H      -7.303025     -5.008115     13.430442
  H      -6.513855     -8.620356     10.889685
  H      -4.855738     -8.243635      9.100508
  N      -3.324785     -1.998720      4.659775
  H      -2.383633     -1.602028      4.718363
  H      -3.863885     -1.602814      5.434311
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.039032681554
  N      -2.307365     -3.938011      2.498547
  C      -2.321000     -5.096194      1.607530
  C      -2.874304     -6.302441      2.354097
  N      -4.104302     -5.925778      3.090707
  C      -5.277885     -5.746241      2.203412
  C      -6.291214     -4.816731      2.858412
  N      -5.601364     -3.664991      3.432068
  Mo     -3.688502     -3.904544      3.951387
  N      -3.312615     -5.051271      5.530775
  C      -3.436975     -6.499290      5.391465
  C      -4.383784     -6.817764      4.240503
  H      -3.858788     -6.957820      6.303563
  H      -2.452318     -6.984131      5.229238
  H      -5.414218     -6.611432      4.560997
  H      -4.321091     -7.880635      3.942002
  H      -7.023179     -4.513818      2.088279
  H      -6.873503     -5.372132      3.622773
  H      -4.912066     -5.283591      1.276735
  H      -5.732297     -6.721169      1.946301
  H      -1.305407     -5.355165      1.256381
  H      -2.920148     -4.907133      0.692541
  H      -2.140984     -6.627802      3.104937
  H      -3.066813     -7.149151      1.669767
  C      -0.428485     -2.870891      1.224469
  C      -1.791977     -2.695048      1.900409
  C      -2.837443     -2.052974      0.969053
  C      -2.532552     -0.597437      0.581516
  C      -3.740789      0.066519     -0.023674
  C      -4.797310      0.491882      0.796690
  C      -5.955074      1.041326      0.254048
  C      -6.104147      1.191358     -1.136707
  C      -7.337931      1.768140     -1.713841
  C      -7.293684      2.569990     -2.868515
  C      -8.458373      3.111387     -3.411939
  C      -9.696397      2.864759     -2.812997
  C      -9.756675      2.070506     -1.665032
  C      -8.591721      1.528756     -1.122704
  C      -5.042574      0.772788     -1.956427
  C      -3.885321      0.220145     -1.408378
  C      -7.328275     -1.972322      2.795269
  C      -6.474439     -2.582488      3.914024
  C      -7.357506     -3.015545      5.102670
  C      -6.541442     -3.454525      6.327244
  C      -7.243632     -4.409386      7.255218
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  C      -8.522068     -6.273570      8.993393
  C      -9.197154     -7.238080      9.887814
  C      -9.103127     -8.623688      9.663581
  C      -9.742309     -9.533579     10.505169
  C     -10.490354     -9.079377     11.594059
  C     -10.591068     -7.707200     11.831684
  C      -9.952694     -6.798913     10.989179
  C      -8.024207     -5.051510      9.474501
  C      -7.401479     -4.140539      8.621488
  C      -1.217849     -4.936232      6.885147
  C      -2.705211     -4.575180      6.785342
  C      -3.527744     -4.966550      8.043283
  C      -3.071233     -6.187512      8.863163
  C      -4.030628     -6.460749      9.992976
  C      -4.111547     -5.592574     11.092555
  C      -5.043710     -5.796712     12.105901
  C      -5.931989     -6.886221     12.065801
  C      -6.937228     -7.090781     13.130569
  C      -7.304973     -8.382512     13.544278
  C      -8.256009     -8.571557     14.545608
  C      -8.863001     -7.472763     15.158178
  C      -8.509602     -6.181865     14.756907
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  C      -5.837604     -7.765852     10.975786
  C      -4.909005     -7.551184      9.958593
  H       0.276089     -3.378564      1.899285
  H      -0.003470     -1.890823      0.965220
  H      -0.502441     -3.455598      0.295188
  H      -1.653762     -1.992016      2.737295
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  H      -1.685872     -0.550350     -0.120243
  H      -2.232515     -0.052250      1.492902
  H      -4.704567      0.388025      1.881098
  H      -6.750197      1.382755      0.919665
  H      -6.329589      2.791191     -3.330127
  H      -8.397696      3.738028     -4.303810
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  H     -10.719072      1.863818     -1.192961
  H      -8.653826      0.889562     -0.239901
  H      -5.135921      0.857384     -3.040889
  H      -3.079774     -0.108763     -2.070001
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  H      -6.703790     -1.705990      1.930866
  H      -7.821810     -1.058213      3.157218
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  H      -5.627244     -3.955913      5.957927
  H      -7.618023     -5.885306      5.720128
  H      -8.743292     -7.481839      7.211977
  H      -8.499125     -8.992385      8.832425
  H      -9.646379    -10.604487     10.315468
  H     -10.984390     -9.790546     12.258038
  H     -11.165967     -7.340549     12.683441
  H     -10.053705     -5.728830     11.176813
  H      -8.099649     -4.823311     10.539074
  H      -7.012935     -3.203497      9.028237
  H      -0.684644     -4.544908      6.006786
  H      -0.767294     -4.495762      7.787687
  H      -1.053992     -6.022765      6.928568
  H      -2.762241     -3.479987      6.707976
  H      -3.539339     -4.101178      8.725941
  H      -4.575055     -5.113048      7.738028
  H      -2.063648     -6.000973      9.268271
  H      -2.993276     -7.083016      8.229061
  H      -3.427066     -4.742699     11.157663
  H      -5.068320     -5.114824     12.958272
  H      -6.826457     -9.248175     13.083242
  H      -8.523612     -9.584793     14.851250
  H      -9.608434     -7.621120     15.941344
  H      -8.984884     -5.315302     15.220779
  H      -7.307923     -4.982142     13.430657
  H      -6.529802     -8.605930     10.902859
  H      -4.873599     -8.239461      9.109950
  N      -3.329226     -1.998660      4.662814
  H      -2.386207     -1.607150      4.726441
  H      -3.869814     -1.601439      5.435606
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.039032417019
  N      -2.307047     -3.935886      2.499508
  C      -2.319102     -5.093025      1.607064
  C      -2.871516     -6.300765      2.351898
  N      -4.102342     -5.926254      3.088239
  C      -5.275491     -5.746651      2.200406
  C      -6.290124     -4.818921      2.855895
  N      -5.601626     -3.667490      3.431736
  Mo     -3.688742     -3.905743      3.951897
  N      -3.312202     -5.054475      5.529671
  C      -3.435590     -6.502394      5.388303
  C      -4.381788     -6.819994      4.236653
  H      -3.857015     -6.962603      6.299728
  H      -2.450565     -6.986224      5.225374
  H      -5.412528     -6.614969      4.556964
  H      -4.318091     -7.882405      3.936717
  H      -7.021708     -4.515540      2.085523
  H      -6.872603     -5.375886      3.618949
  H      -4.909510     -5.282469      1.274560
  H      -5.728859     -6.721645      1.941714
  H      -1.303074     -5.350610      1.256057
  H      -2.918017     -4.903502      0.691987
  H      -2.138222     -6.626196      3.102747
  H      -3.062724     -7.146875      1.666417
  C      -0.428392     -2.865496      1.227840
  C      -1.792479     -2.691744      1.903191
  C      -2.838098     -2.049657      0.972041
  C      -2.534172     -0.593639      0.585819
  C      -3.742189      0.069915     -0.020262
  C      -4.800945      0.492128      0.798823
  C      -5.958303      1.041279      0.254953
  C      -6.104573      1.194412     -1.135781
  C      -7.337678      1.771167     -1.714478
  C      -7.291351      2.576517     -2.866630
  C      -8.455390      3.117244     -3.412153
  C      -9.694887      2.866239     -2.818041
  C      -9.757217      2.068606     -1.672560
  C      -8.592883      1.527703     -1.127981
  C      -5.040744      0.779039     -1.954163
  C      -3.884057      0.226404     -1.404915
  C      -7.327424     -1.973977      2.793660
  C      -6.475775     -2.585559      3.913298
  C      -7.361096     -3.019580      5.099965
  C      -6.546592     -3.461345      6.324393
  C      -7.251408     -4.413783      7.252892
  C      -7.735596     -5.643680      6.778663
  C      -8.362056     -6.552823      7.624930
  C      -8.528145     -6.276513      8.993959
  C      -9.199130     -7.241665      9.890817
  C      -9.101744     -8.627355      9.668248
  C      -9.735786     -9.537927     10.513016
  C     -10.481782     -9.084351     11.603606
  C     -10.585817     -7.712124     11.839533
  C      -9.952742     -6.803154     10.993737
  C      -8.031187     -5.053374      9.473181
  C      -7.409108     -4.143246      8.618822
  C      -1.216173     -4.943420      6.882321
  C      -2.703139     -4.580182      6.784171
  C      -3.525107     -4.971211      8.042696
  C      -3.070529     -6.193832      8.861214
  C      -4.029220     -6.464878      9.992150
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  C      -5.841049     -7.763108     10.975159
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  H       0.276075     -3.373862      1.902319
  H      -0.003851     -1.884661      0.970511
  H      -0.501364     -3.448755      0.297512
  H      -1.655427     -1.989525      2.740964
  H      -3.800490     -2.071566      1.507846
  H      -2.966760     -2.655331      0.058849
  H      -1.686905     -0.545357     -0.115041
  H      -2.235445     -0.048919      1.497820
  H      -4.710322      0.385976      1.883194
  H      -6.755179      1.380285      0.919638
  H      -6.326204      2.800891     -3.324551
  H      -8.393116      3.746596     -4.301981
  H     -10.605803      3.289591     -3.244539
  H     -10.720754      1.858520     -1.204277
  H      -8.656589      0.885636     -0.247403
  H      -5.131896      0.865969     -3.038632
  H      -3.076793     -0.100122     -2.065583
  H      -8.116679     -2.660342      2.451057
  H      -6.701054     -1.705360      1.931333
  H      -7.822737     -1.061017      3.156208
  H      -5.790903     -1.797577      4.265997
  H      -8.020605     -3.839899      4.773601
  H      -8.030896     -2.187620      5.372185
  H      -6.202999     -2.579513      6.887334
  H      -5.634510     -3.966041      5.954392
  H      -7.626207     -5.891525      5.719649
  H      -8.749693     -7.487009      7.214133
  H      -8.498854     -8.995506      8.836008
  H      -9.637205    -10.608832     10.324575
  H     -10.971639     -9.796003     12.270183
  H     -11.159067     -7.345944     12.692637
  H     -10.055952     -5.733114     11.180463
  H      -8.105267     -4.824318     10.537642
  H      -7.019778     -3.206066      9.024424
  H      -0.683201     -4.552318      6.003670
  H      -0.764127     -4.504155      7.784742
  H      -1.053801     -6.030224      6.924864
  H      -2.758637     -3.484846      6.707729
  H      -3.534286     -4.106400      8.726123
  H      -4.573018     -5.115248      7.738414
  H      -2.061947     -6.010164      9.265096
  H      -2.995860     -7.089211      8.226555
  H      -3.418475     -4.749640     11.157069
  H      -5.060167     -5.116092     12.958474
  H      -6.840289     -9.241938     13.078656
  H      -8.538942     -9.571254     14.846734
  H      -9.610550     -7.602954     15.941575
  H      -8.972395     -5.299749     15.225530
  H      -7.294503     -4.973713     13.434915
  H      -6.536726     -8.600291     10.902145
  H      -4.879889     -8.239626      9.108746
  N      -3.331405     -2.000554      4.666170
  H      -2.388707     -1.608499      4.731254
  H      -3.872982     -1.605032      5.439087
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.039034208068
  N      -2.307675     -3.936364      2.498485
  C      -2.319811     -5.093879      1.606550
  C      -2.871445     -6.301454      2.352202
  N      -4.101963     -5.927024      3.089071
  C      -5.275774     -5.748464      2.201883
  C      -6.290359     -4.820747      2.857462
  N      -5.602002     -3.668518      3.431954
  Mo     -3.688838     -3.905832      3.951336
  N      -3.311267     -5.053330      5.529751
  C      -3.433767     -6.501407      5.389264
  C      -4.380292     -6.820242      4.238190
  H      -3.854617     -6.961340      6.301096
  H      -2.448502     -6.984730      5.226266
  H      -5.411020     -6.615590      4.558819
  H      -4.316142     -7.882799      3.938867
  H      -7.022641     -4.518250      2.087434
  H      -6.872004     -5.377427      3.621366
  H      -4.910595     -5.284745      1.275490
  H      -5.728891     -6.723833      1.944147
  H      -1.303882     -5.351275      1.255174
  H      -2.919233     -4.904912      0.691712
  H      -2.137664     -6.626317      3.102813
  H      -3.062785     -7.147934      1.667242
  C      -0.429155     -2.866491      1.226241
  C      -1.793195     -2.692452      1.901570
  C      -2.838832     -2.050657      0.970230
  C      -2.534653     -0.594812      0.583466
  C      -3.742555      0.068967     -0.022596
  C      -4.801220      0.491348      0.796546
  C      -5.958234      1.041277      0.252773
  C      -6.104312      1.194913     -1.137916
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  C      -8.453786      3.120511     -3.413312
  C      -9.693278      2.871081     -2.818563
  C      -9.756100      2.073263     -1.673225
  C      -8.592220      1.530708     -1.129358
  C      -5.040700      0.779138     -1.956387
  C      -3.884265      0.225880     -1.407218
  C      -7.329561     -1.976466      2.795028
  C      -6.476446     -2.587123      3.914048
  C      -7.360281     -3.021806      5.101534
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  C      -7.248137     -4.414880      7.254698
  C      -7.731973     -5.644985      6.780648
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  C      -8.526416     -6.276589      8.995575
  C      -9.199703     -7.240618      9.891900
  C      -9.104092     -8.626466      9.669696
  C      -9.741051     -9.535918     10.513450
  C     -10.488303     -9.081031     11.602603
  C     -10.590509     -7.708619     11.838265
  C      -9.954451     -6.800773     10.993534
  C      -8.029024     -5.053611      9.474807
  C      -7.406255     -4.143906      8.620494
  C      -1.216207     -4.939382      6.883746
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  C      -3.525823     -4.968702      8.042497
  C      -3.070620     -6.190572      8.861766
  C      -4.029719     -6.462469      9.992162
  C      -4.108282     -5.594502     11.092043
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  C      -8.504993     -6.174239     14.758851
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  C      -5.839220     -7.763868     10.975258
  C      -4.910451     -7.550991      9.957845
  H       0.275352     -3.374454      1.900940
  H      -0.004676     -1.885791      0.968417
  H      -0.502077     -3.450184      0.296208
  H      -1.656110     -1.989923      2.739072
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  H      -2.967639     -2.656696      0.057260
  H      -1.687432     -0.546949     -0.117546
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  H      -4.710729      0.384898      1.880893
  H      -6.755048      1.380456      0.917482
  H      -6.324968      2.801470     -3.326732
  H      -8.391136      3.749949     -4.303063
  H     -10.603818      3.295785     -3.244470
  H     -10.719653      1.864396     -1.204467
  H      -8.656261      0.888686     -0.248763
  H      -5.131773      0.866428     -3.040830
  H      -3.077060     -0.100783     -2.067914
  H      -8.118506     -2.663555      2.453175
  H      -6.704147     -1.707449      1.932126
  H      -7.825307     -1.063889      3.157878
  H      -5.791925     -1.798545      4.266072
  H      -8.018893     -3.843181      4.775946
  H      -8.031038     -2.190652      5.373893
  H      -6.201596     -2.579720      6.888142
  H      -5.631884     -3.965898      5.955669
  H      -7.622273     -5.893041      5.721716
  H      -8.747419     -7.487590      7.216008
  H      -8.500513     -8.995624      8.838423
  H      -9.643893    -10.606995     10.325298
  H     -10.980552     -9.791821     12.268322
  H     -11.164731     -7.341445     12.690265
  H     -10.056450     -5.730545     11.179808
  H      -8.104055     -4.824049     10.539103
  H      -7.017272     -3.206494      9.025925
  H      -0.683013     -4.548317      6.005236
  H      -0.765244     -4.499086      7.786182
  H      -1.052815     -6.025991      6.927150
  H      -2.760011     -3.482441      6.707094
  H      -3.536074     -4.103592      8.725524
  H      -4.573425     -5.113775      7.737636
  H      -2.062457     -6.005801      9.266212
  H      -2.994599     -7.086060      8.227415
  H      -3.422053     -4.746045     11.157037
  H      -5.063265     -5.115169     12.958271
  H      -6.833196     -9.244444     13.080912
  H      -8.530670     -9.577160     14.849410
  H      -9.608107     -7.610992     15.942344
  H      -8.976966     -5.306585     15.224012
  H      -7.299969     -4.977190     13.433229
  H      -6.533328     -8.602380     10.902321
  H      -4.877018     -8.238956      9.108930
  N      -3.331926     -2.000108      4.664368
  H      -2.389324     -1.607732      4.728892
  H      -3.873298     -1.604318      5.437327
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658503-EJrA/orca E -6458.039034850719
  N      -2.307923     -3.935997      2.497477
  C      -2.319394     -5.093337      1.605316
  C      -2.869501     -6.301568      2.351023
  N      -4.100015     -5.928455      3.088549
  C      -5.274490     -5.751106      2.201988
  C      -6.289670     -4.824391      2.858065
  N      -5.602180     -3.671396      3.432110
  Mo     -3.688609     -3.906867      3.950772
  N      -3.309205     -5.053979      5.529016
  C      -3.430104     -6.502193      5.388436
  C      -4.376805     -6.822035      4.237771
  H      -3.849952     -6.962744      6.300410
  H      -2.444356     -6.984332      5.224874
  H      -5.407650     -6.618599      4.558812
  H      -4.311560     -7.884506      3.938370
  H      -7.022659     -4.522685      2.088408
  H      -6.870337     -5.381618      3.622315
  H      -4.910299     -5.287079      1.275361
  H      -5.726756     -6.726953      1.944559
  H      -1.303390     -5.349719      1.253436
  H      -2.919414     -4.904745      0.690799
  H      -2.135041     -6.625811      3.101233
  H      -3.060360     -7.148136      1.666043
  C      -0.429819     -2.864863      1.225734
  C      -1.794055     -2.691685      1.900875
  C      -2.839900     -2.050179      0.969579
  C      -2.536084     -0.594207      0.583062
  C      -3.743870      0.069643     -0.023161
  C      -4.803615      0.490118      0.795587
  C      -5.960156      1.040765      0.251547
  C      -6.104666      1.197044     -1.139012
  C      -7.336685      1.776087     -1.717716
  C      -7.288450      2.583925     -2.868044
  C      -8.451356      3.127564     -3.413065
  C      -9.691524      2.877141     -2.820163
  C      -9.755754      2.076920     -1.676576
  C      -8.592573      1.532995     -1.132590
  C      -5.040094      0.782962     -1.957087
  C      -3.884121      0.228995     -1.407647
  C      -7.331190     -1.980499      2.796087
  C      -6.477477     -2.590949      3.914759
  C      -7.360754     -3.026945      5.102167
  C      -6.544321     -3.467224      6.325880
  C      -7.248155     -4.419043      7.255717
  C      -7.732144     -5.649437      6.782565
  C      -8.360281     -6.556977      7.629260
  C      -8.527839     -6.278648      8.997709
  C      -9.202053     -7.241538      9.894566
  C      -9.107308     -8.627616      9.673454
  C      -9.745322     -9.535986     10.517567
  C     -10.492772     -9.079759     11.606011
  C     -10.594087     -7.707099     11.840637
  C      -9.956972     -6.800333     10.995552
  C      -8.030104     -5.055472      9.476079
  C      -7.406664     -4.146761      8.621200
  C      -1.214599     -4.938685      6.883714
  C      -2.701914     -4.577598      6.783588
  C      -3.524539     -4.968274      8.041716
  C      -3.069616     -6.189925      8.861463
  C      -4.028978     -6.461460      9.991729
  C      -4.107775     -5.593196     11.091371
  C      -5.040011     -5.795479     12.105009
  C      -5.930715     -6.883031     12.065035
  C      -6.936197     -7.085145     13.130039
  C      -7.307915     -8.375983     13.543019
  C      -8.259042     -8.562670     14.544721
  C      -8.862079     -7.462363     15.158491
  C      -8.504684     -6.172352     14.757980
  C      -7.553471     -5.986902     13.755615
  C      -5.838490     -7.762763     10.974937
  C      -4.909625     -7.550054      9.957571
  H       0.274754     -3.372772      1.900393
  H      -0.005705     -1.883889      0.968395
  H      -0.502245     -3.448209      0.295452
  H      -1.657474     -1.989286      2.738567
  H      -3.802272     -2.072201      1.505496
  H      -2.968486     -2.656151      0.056529
  H      -1.688716     -0.546027     -0.117762
  H      -2.237257     -0.049300      1.495015
  H      -4.714297      0.381761      1.879839
  H      -6.757835      1.378505      0.915962
  H      -6.322689      2.807939     -3.324805
  H      -8.387623      3.758862     -4.301423
  H     -10.601512      3.302951     -3.246135
  H     -10.719854      1.867281     -1.209287
  H      -8.657653      0.889178     -0.253380
  H      -5.130007      0.872240     -3.041464
  H      -3.076077     -0.096228     -2.068037
  H      -8.119006     -2.668420      2.453327
  H      -6.705932     -1.709712      1.933618
  H      -7.828385     -1.069027      3.159718
  H      -5.793642     -1.801911      4.267076
  H      -8.018703     -3.848775      4.776356
  H      -8.032164     -2.196503      5.375098
  H      -6.200558     -2.584732      6.887719
  H      -5.632251     -3.971657      5.955583
  H      -7.622029     -5.898447      5.723891
  H      -8.748616     -7.491188      7.219161
  H      -8.503651     -8.997789      8.842692
  H      -9.648852    -10.607271     10.330261
  H     -10.985885     -9.789695     12.272000
  H     -11.168484     -7.338904     12.692079
  H     -10.058339     -5.729892     11.180947
  H      -8.105549     -4.824900     10.540128
  H      -7.017506     -3.209109      9.025914
  H      -0.681247     -4.547888      6.005188
  H      -0.764136     -4.497718      7.786063
  H      -1.050787     -6.025203      6.927788
  H      -2.758944     -3.482436      6.705855
  H      -3.534854     -4.102965      8.724500
  H      -4.572074     -5.113362      7.736657
  H      -2.061499     -6.005171      9.266045
  H      -2.993572     -7.085615      8.227401
  H      -3.421607     -4.744686     11.156280
  H      -5.062998     -5.113504     12.957367
  H      -6.832432     -9.242876     13.081108
  H      -8.529813     -9.575249     14.849732
  H      -9.607523     -7.608865     15.942008
  H      -8.976825     -5.304615     15.222815
  H      -7.299889     -4.975557     13.431941
  H      -6.532506     -8.601370     10.902120
  H      -4.876021     -8.238244      9.108827
  N      -3.333231     -2.000883      4.663870
  H      -2.390906     -1.607840      4.728443
  H      -3.874808     -1.605738      5.437032
